# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 2132760'
loop_
_audit_author_name
_audit_author_address
'Ling Qin'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.02.18 svn.r4bb5f11b for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C18 H18 Co N4 O7 S, 2(H2 O)'
_chemical_formula_sum            'C18 H22 Co N4 O9 S'
_chemical_formula_weight         529.396
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.8317(7)
_cell_length_b                   15.1524(11)
_cell_length_c                   11.1111(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.503(6)
_cell_angle_gamma                90
_cell_volume                     2150.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.5
_exptl_absorpt_coefficient_mu    0.955
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       flake
_exptl_crystal_F_000             1094.762
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.8407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10780
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.8407
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.46
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.8407
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3922
_reflns_number_total             5019
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.4624
_refine_diff_density_min         -0.4869
_refine_diff_density_rms         0.1076
_refine_ls_d_res_high            0.7225
_refine_ls_d_res_low             5.8849
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.0462
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+0.8709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0907
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co1-H3Wa \\sim Co1-H3Wb
 with sigma of 0.02
3.a Free rotating group:
 O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb), O5W(H5Wa,H5Wb)
3.b Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
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_refinement_flags_posn
C1 C 0.24193(17) 0.17946(17) 0.4948(2) 0.0256(5) Uani 1.000000 .
C2 C 0.13461(17) 0.20046(16) 0.4406(2) 0.0236(5) Uani 1.000000 .
C3 C 0.10150(18) 0.25072(18) 0.3425(2) 0.0304(6) Uani 1.000000 .
H3 H 0.14657(18) 0.27880(18) 0.2940(2) 0.0365(7) Uiso 1.000000 R
C4 C -0.00856(19) 0.25546(19) 0.3225(2) 0.0332(6) Uani 1.000000 .
H4 H -0.04395(19) 0.28737(19) 0.2598(2) 0.0399(8) Uiso 1.000000 R
C5 C -0.05751(17) 0.20823(17) 0.4051(2) 0.0260(6) Uani 1.000000 .
C6 C -0.17142(19) 0.1981(2) 0.4175(2) 0.0350(7) Uani 1.000000 .
C7 C 0.59819(18) 0.00841(17) 0.7651(2) 0.0303(6) Uani 1.000000 .
H7 H 0.62113(18) 0.06500(17) 0.7488(2) 0.0364(7) Uiso 1.000000 R
C8 C 0.60066(19) -0.13117(19) 0.8139(3) 0.0405(7) Uani 1.000000 .
H8 H 0.62249(19) -0.18759(19) 0.8377(3) 0.0486(9) Uiso 1.000000 R
C9 C 0.5015(2) -0.10335(19) 0.7858(3) 0.0396(7) Uani 1.000000 .
H9 H 0.4425(2) -0.13894(19) 0.7860(3) 0.0475(8) Uiso 1.000000 R
C10 C 0.77437(17) -0.05552(17) 0.8079(2) 0.0263(5) Uani 1.000000 .
C11 C 0.82186(19) -0.0036(2) 0.7279(2) 0.0389(7) Uani 1.000000 .
H11 H 0.78151(19) 0.0278(2) 0.6684(2) 0.0466(8) Uiso 1.000000 R
C12 C 0.92979(19) 0.0018(2) 0.7359(2) 0.0388(7) Uani 1.000000 .
H12 H 0.96173(19) 0.0383(2) 0.6830(2) 0.0466(9) Uiso 1.000000 R
C13 C 0.99030(17) -0.04601(17) 0.8208(2) 0.0249(5) Uani 1.000000 .
C14 C 0.94211(19) -0.09899(19) 0.9009(2) 0.0360(7) Uani 1.000000 .
H14 H 0.98231(19) -0.13181(19) 0.9589(2) 0.0432(8) Uiso 1.000000 R
C15 C 0.83360(19) -0.10282(19) 0.8941(3) 0.0363(7) Uani 1.000000 .
H15 H 0.80110(19) -0.13769(19) 0.9484(3) 0.0435(8) Uiso 1.000000 R
C16 C 1.15708(18) -0.00078(18) 0.7447(2) 0.0324(6) Uani 1.000000 .
H16 H 1.12682(18) 0.02332(18) 0.6727(2) 0.0389(7) Uiso 1.000000 R
C17 C 1.17320(19) -0.0676(2) 0.9192(2) 0.0391(7) Uani 1.000000 .
H17 H 1.15939(19) -0.0978(2) 0.9888(2) 0.0470(9) Uiso 1.000000 R
C18 C 1.2678(2) -0.0417(2) 0.8879(3) 0.0404(7) Uani 1.000000 .
H18 H 1.3309(2) -0.0506(2) 0.9347(3) 0.0485(9) Uiso 1.000000 R
Co1 Co 0.37200(2) 0.06108(2) 0.67989(3) 0.02415(11) Uani 1.000000 D
N1 N 0.49973(14) -0.01477(14) 0.75668(18) 0.0276(5) Uani 1.000000 .
N2 N 0.66262(14) -0.05867(14) 0.80001(18) 0.0268(5) Uani 1.000000 .
N3 N 1.10202(14) -0.04017(14) 0.82710(18) 0.0254(5) Uani 1.000000 .
N4 N 1.25778(14) -0.00021(14) 0.77730(18) 0.0276(5) Uani 1.000000 .
O1 O 0.24781(12) 0.13275(12) 0.58851(16) 0.0334(4) Uani 1.000000 .
O2 O 0.31751(13) 0.20983(13) 0.44495(17) 0.0412(5) Uani 1.000000 .
O3 O -0.19529(13) 0.14706(14) 0.49921(17) 0.0414(5) Uani 1.000000 .
O4 O -0.23326(15) 0.2417(2) 0.3487(2) 0.0734(8) Uani 1.000000 .
O1W O 0.35412(13) -0.03018(13) 0.53794(16) 0.0371(5) Uani 1.000000 .
O2W O 0.47853(12) 0.12468(12) 0.56414(15) 0.0317(4) Uani 1.000000 .
O3W O 0.40072(14) 0.15908(14) 0.80839(18) 0.0439(5) Uani 1.000000 .
O4W O 0.65959(13) 0.21472(15) 0.63981(17) 0.0408(5) Uani 1.000000 .
O5W O 0.58827(16) 0.18766(18) 0.9274(2) 0.0600(6) Uani 1.000000 .
S2 S 0.03066(4) 0.15799(5) 0.50755(6) 0.02800(16) Uani 1.000000 .
H3Wa H 0.4591(9) 0.1673(19) 0.850(2) 0.0659(8) Uiso 1.000000 DG
H3Wb H 0.3584(14) 0.1931(17) 0.840(2) 0.0659(8) Uiso 1.000000 DG
H1Wa H 0.3107(13) -0.0698(8) 0.5542(9) 0.0556(7) Uiso 1.000000 GR
H1Wb H 0.4114(5) -0.0578(11) 0.5340(13) 0.0556(7) Uiso 1.000000 GR
H2Wa H 0.4440(3) 0.1592(11) 0.5149(13) 0.0476(6) Uiso 1.000000 GR
H2Wb H 0.5203(11) 0.1583(11) 0.6068(3) 0.0476(6) Uiso 1.000000 GR
H4Wa H 0.7064(13) 0.195(2) 0.597(2) 0.0612(7) Uiso 1.000000 G
H4Wb H 0.6935(16) 0.234(2) 0.7037(15) 0.0612(7) Uiso 1.000000 G
H5Wa H 0.6430(17) 0.210(2) 0.903(3) 0.0900(10) Uiso 1.000000 G
H5Wb H 0.592(3) 0.201(3) 1.0019(9) 0.0900(10) Uiso 1.000000 G


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 C2 1.484(3) . ?
C1 O1 1.256(3) . ?
C1 O2 1.250(3) . ?
C2 C3 1.364(3) . ?
C2 S2 1.714(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(3) . ?
C5 C6 1.489(3) . ?
C5 S2 1.705(2) . ?
C6 O3 1.253(3) . ?
C6 O4 1.238(3) . ?
C7 H7 0.9300 . ?
C7 N1 1.306(3) . ?
C7 N2 1.344(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(4) . ?
C8 N2 1.374(3) . ?
C9 H9 0.9300 . ?
C9 N1 1.380(3) . ?
C10 C11 1.373(3) . ?
C10 C15 1.367(3) . ?
C10 N2 1.429(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(3) . ?
C13 C14 1.387(3) . ?
C13 N3 1.431(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 N3 1.348(3) . ?
C16 N4 1.308(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(3) . ?
C17 N3 1.369(3) . ?
C18 H18 0.9300 . ?
C18 N4 1.375(3) . ?
Co1 N1 2.113(2) . y
Co1 N4 2.1180(19) 1_455 y
Co1 O1 2.1069(17) . y
Co1 O1W 2.0935(18) . y
Co1 O2W 2.1883(16) . y
Co1 O3W 2.0684(18) . y
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8500 . ?
O2W H2Wa 0.8500 . ?
O2W H2Wb 0.8500 . ?
O3W H3Wa 0.8500 . ?
O3W H3Wb 0.8500 . ?
O4W H4Wa 0.8500 . ?
O4W H4Wb 0.8500 . ?
O5W H5Wa 0.8500 . ?
O5W H5Wb 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 115.91(19) . . ?
O2 C1 C2 118.1(2) . . ?
O2 C1 O1 126.0(2) . . ?
C3 C2 C1 130.5(2) . . ?
S2 C2 C1 118.31(17) . . ?
S2 C2 C3 111.15(17) . . ?
H3 C3 C2 123.69(13) . . ?
C4 C3 C2 112.6(2) . . ?
C4 C3 H3 123.69(15) . . ?
H4 C4 C3 123.63(15) . . ?
C5 C4 C3 112.7(2) . . ?
C5 C4 H4 123.63(14) . . ?
C6 C5 C4 129.5(2) . . ?
S2 C5 C4 111.38(18) . . ?
S2 C5 C6 119.12(19) . . ?
O3 C6 C5 116.1(2) . . ?
O4 C6 C5 117.7(3) . . ?
O4 C6 O3 126.1(2) . . ?
N1 C7 H7 123.78(15) . . ?
N2 C7 H7 123.78(14) . . ?
N2 C7 N1 112.4(2) . . ?
C9 C8 H8 127.25(17) . . ?
N2 C8 H8 127.25(14) . . ?
N2 C8 C9 105.5(2) . . ?
H9 C9 C8 124.67(17) . . ?
N1 C9 C8 110.7(2) . . ?
N1 C9 H9 124.67(13) . . ?
C15 C10 C11 120.2(2) . . ?
N2 C10 C11 119.0(2) . . ?
N2 C10 C15 120.9(2) . . ?
H11 C11 C10 120.11(15) . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.11(16) . . ?
H12 C12 C11 119.62(16) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.62(14) . . ?
C14 C13 C12 119.3(2) . . ?
N3 C13 C12 120.0(2) . . ?
N3 C13 C14 120.7(2) . . ?
H14 C14 C13 120.14(14) . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.14(16) . . ?
C14 C15 C10 120.2(2) . . ?
H15 C15 C10 119.88(14) . . ?
H15 C15 C14 119.88(16) . . ?
N3 C16 H16 123.73(14) . . ?
N4 C16 H16 123.73(14) . . ?
N4 C16 N3 112.5(2) . . ?
C18 C17 H17 127.17(17) . . ?
N3 C17 H17 127.17(13) . . ?
N3 C17 C18 105.7(2) . . ?
H18 C18 C17 124.65(17) . . ?
N4 C18 C17 110.7(2) . . ?
N4 C18 H18 124.65(13) . . ?
N4 Co1 N1 95.92(8) 1_455 . y
O1 Co1 N1 175.01(7) . . y
O1 Co1 N4 86.78(7) . 1_455 y
O1W Co1 N1 88.26(8) . . y
O1W Co1 N4 93.68(7) . 1_455 y
O1W Co1 O1 87.38(7) . . y
O2W Co1 N1 88.44(7) . . y
O2W Co1 N4 174.43(7) . 1_455 y
O2W Co1 O1 88.63(6) . . y
O2W Co1 O1W 82.97(7) . . y
O3W Co1 N1 91.82(8) . . y
O3W Co1 N4 92.77(8) . 1_455 y
O3W Co1 O1 92.24(8) . . y
O3W Co1 O1W 173.51(8) . . y
O3W Co1 O2W 90.55(8) . . y
C9 N1 C7 104.5(2) . . ?
Co1 N1 C7 126.17(18) . . ?
Co1 N1 C9 128.20(16) . . ?
C8 N2 C7 106.9(2) . . ?
C10 N2 C7 125.4(2) . . ?
C10 N2 C8 127.4(2) . . ?
C16 N3 C13 125.6(2) . . ?
C17 N3 C13 127.7(2) . . ?
C17 N3 C16 106.6(2) . . ?
C18 N4 C16 104.4(2) . . ?
Co1 N4 C16 125.11(17) 1_655 . ?
Co1 N4 C18 130.32(16) 1_655 . ?
Co1 O1 C1 132.28(14) . . ?
H1Wa O1W Co1 109.4 . . ?
H1Wb O1W Co1 109.3 . . ?
H1Wb O1W H1Wa 104.5 . . ?
H2Wa O2W Co1 109.5 . . ?
H2Wb O2W Co1 109.4 . . ?
H2Wb O2W H2Wa 104.5 . . ?
H3Wa O3W Co1 124.6 . . ?
H3Wb O3W Co1 130.1 . . ?
H3Wb O3W H3Wa 104.5 . . ?
H4Wb O4W H4Wa 104.5 . . ?
H5Wb O5W H5Wa 104.5 . . ?
C5 S2 C2 92.11(11) . . ?

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
O3W H3Wa O5W 0.8500 1.820(4) 2.668(3) 175(3) .
O3W H3Wb O2 0.8500 1.977(10) 2.775(2) 156(2) 4_566
O1W H1Wa O3 0.8500 1.936(8) 2.702(2) 149.2(14) 3_556
O2W H2Wa O2 0.8500 1.894(2) 2.676(2) 152.44(17) .
O2W H2Wb O4W 0.8500 1.984(6) 2.755(2) 150.5(11) .
O4W H4Wa O3 0.8500 1.893(3) 2.742(3) 176(3) 1_655
O4W H4Wb O4 0.8500 1.822(6) 2.665(3) 171(3) 4_666
O5W H5Wa O4 0.8500 1.896(3) 2.745(3) 179(4) 4_666
O5W H5Wb O4W 0.8500 2.116(18) 2.861(3) 146(3) 4_566

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
C1 C2 C3 C4 -178.7(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 178.3(2) . . . . ?
C3 C4 C5 S2 0.1(2) . . . . ?
C4 C5 C6 O3 176.9(3) . . . . ?
C4 C5 C6 O4 -4.5(3) . . . . ?
C7 N1 C9 C8 1.5(2) . . . . ?
C7 N2 C8 C9 0.3(2) . . . . ?
C7 N2 C10 C11 -32.6(3) . . . . ?
C7 N2 C10 C15 147.0(3) . . . . ?
C8 C9 N1 Co1 169.68(17) . . . . ?
C8 N2 C10 C11 140.3(3) . . . . ?
C8 N2 C10 C15 -40.1(3) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C10 C15 C14 C13 0.8(3) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 N3 179.5(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C12 C13 N3 C16 -10.2(3) . . . . ?
C12 C13 N3 C17 165.3(3) . . . . ?
C13 N3 C16 N4 175.8(3) . . . . ?
C13 N3 C17 C18 -175.2(3) . . . . ?
C16 N3 C17 C18 1.0(2) . . . . ?
C16 N4 C18 C17 0.9(2) . . . . ?
C17 C18 N4 Co1 176.76(16) . . . 1_655 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Co1 H3Wa 1 1
Co1 H3Wb 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.6706 0.0250 0.0250

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2132761'
loop_
_audit_author_name
_audit_author_address
'Ling Qin'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.02.18 svn.r4bb5f11b for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C18 H14 Co N4 O5 S'
_chemical_formula_sum            'C18 H14 Co N4 O5 S'
_chemical_formula_weight         457.335
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.0734(9)
_cell_length_b                   10.2855(12)
_cell_length_c                   10.6942(12)
_cell_angle_alpha                108.489(10)
_cell_angle_beta                 108.478(9)
_cell_angle_gamma                105.102(9)
_cell_volume                     912.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.4
_exptl_absorpt_coefficient_mu    1.095
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             467.289
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7198
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9955
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.38
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2641
_reflns_number_total             3571
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.6420
_refine_diff_density_min         -0.6044
_refine_diff_density_rms         0.1421
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             6.0249
_refine_ls_goodness_of_fit_ref   1.0630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.0630
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+0.0803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0983
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16)
;
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_refinement_flags_posn
C1 C 0.5643(5) 0.5117(4) 0.1929(4) 0.0427(11) Uani 1.000000 .
H1 H 0.4665(5) 0.4492(4) 0.1187(4) 0.0512(14) Uiso 1.000000 R
C2 C 0.6313(4) 0.6597(5) 0.2368(5) 0.0427(11) Uani 1.000000 .
H2 H 0.5889(4) 0.7177(5) 0.2003(5) 0.0513(14) Uiso 1.000000 R
C3 C 0.7862(4) 0.5877(4) 0.3637(4) 0.0253(9) Uani 1.000000 .
H3 H 0.8726(4) 0.5901(4) 0.4319(4) 0.0304(10) Uiso 1.000000 R
C4 C 0.8898(4) 0.8573(4) 0.4244(4) 0.0271(9) Uani 1.000000 .
C5 C 1.0393(4) 0.8821(4) 0.4524(4) 0.0314(9) Uani 1.000000 .
H5 H 1.0651(4) 0.8014(4) 0.4196(4) 0.0377(11) Uiso 1.000000 R
C6 C 0.8496(4) 0.9758(4) 0.4721(4) 0.0313(9) Uani 1.000000 .
H6 H 0.7485(4) 0.9593(4) 0.4532(4) 0.0375(11) Uiso 1.000000 R
C7 C 0.7888(4) 0.3860(4) 0.5939(4) 0.0272(9) Uani 1.000000 .
H7 H 0.8638(4) 0.4695(4) 0.6047(4) 0.0327(10) Uiso 1.000000 R
C8 C 0.5934(5) 0.1825(5) 0.5010(4) 0.0410(11) Uani 1.000000 .
H8 H 0.5050(5) 0.0977(5) 0.4329(4) 0.0492(13) Uiso 1.000000 R
C9 C 0.6600(4) 0.2217(5) 0.6464(4) 0.0421(11) Uani 1.000000 .
H9 H 0.6281(4) 0.1699(5) 0.6959(4) 0.0505(13) Uiso 1.000000 R
C10 C 0.8945(4) 0.4311(4) 0.8559(4) 0.0283(9) Uani 1.000000 .
C11 C 0.8480(4) 0.4229(4) 0.9622(4) 0.0339(10) Uani 1.000000 .
H11 H 0.7456(4) 0.3709(4) 0.9365(4) 0.0406(12) Uiso 1.000000 R
C12 C 1.0453(4) 0.5075(4) 0.8923(4) 0.0349(10) Uani 1.000000 .
H12 H 1.0757(4) 0.5124(4) 0.8197(4) 0.0419(12) Uiso 1.000000 R
C13 C 0.8442(4) 0.1764(5) 0.2465(4) 0.0294(9) Uani 1.000000 .
C14 C 0.9450(4) 0.1021(4) 0.2128(4) 0.0249(9) Uani 1.000000 .
C15 C 0.9103(4) -0.0475(4) 0.1488(4) 0.0295(9) Uani 1.000000 .
H15 H 0.8158(4) -0.1209(4) 0.1201(4) 0.0353(11) Uiso 1.000000 R
C16 C 1.0320(4) -0.0789(4) 0.1310(4) 0.0266(9) Uani 1.000000 .
H16 H 1.0275(4) -0.1753(4) 0.0900(4) 0.0319(11) Uiso 1.000000 R
C17 C 1.1574(4) 0.0472(4) 0.1802(4) 0.0223(8) Uani 1.000000 .
C18 C 1.3051(4) 0.0579(5) 0.1732(4) 0.0262(9) Uani 1.000000 .
Co1 Co 0.61732(5) 0.25162(5) 0.25033(5) 0.02170(15) Uani 1.000000 .
N1 N 0.6619(3) 0.4665(3) 0.2742(3) 0.0259(7) Uani 1.000000 .
N2 N 0.7744(3) 0.7084(3) 0.3458(3) 0.0274(7) Uani 1.000000 .
N3 N 0.6744(3) 0.2853(3) 0.4684(3) 0.0266(7) Uani 1.000000 .
N4 N 0.7840(3) 0.3533(3) 0.7056(3) 0.0285(7) Uani 1.000000 .
O1 O 0.7050(3) 0.0932(3) 0.2002(3) 0.0332(7) Uani 1.000000 .
O2 O 0.8965(3) 0.3150(3) 0.3157(3) 0.0386(7) Uani 1.000000 .
O3 O 1.3281(3) -0.0584(3) 0.1407(3) 0.0385(7) Uani 1.000000 .
O4 O 1.3948(3) 0.1859(3) 0.2028(3) 0.0335(7) Uani 1.000000 .
O1W O 0.5319(3) 0.1868(3) 0.0085(2) 0.0318(6) Uani 1.000000 .
S3 S 1.12749(10) 0.20660(11) 0.24978(10) 0.0286(2) Uani 1.000000 .
H1Wa H 0.587(2) 0.149(3) -0.0228(7) 0.0478(10) Uiso 1.000000 GR
H1Wb H 0.4437(13) 0.116(2) -0.0371(4) 0.0478(10) Uiso 1.000000 GR


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 H1 0.9300 . ?
C1 C2 1.343(5) . ?
C1 N1 1.375(4) . ?
C2 H2 0.9300 . ?
C2 N2 1.370(4) . ?
C3 H3 0.9300 . ?
C3 N1 1.307(4) . ?
C3 N2 1.344(4) . ?
C4 C5 1.374(5) . ?
C4 C6 1.380(4) . ?
C4 N2 1.427(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(5) 2_776 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 N3 1.311(4) . ?
C7 N4 1.352(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(5) . ?
C8 N3 1.367(5) . ?
C9 H9 0.9300 . ?
C9 N4 1.366(5) . ?
C10 C11 1.377(5) . ?
C10 C12 1.373(5) . ?
C10 N4 1.431(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) 2_767 ?
C12 H12 0.9300 . ?
C13 C14 1.486(4) . ?
C13 O1 1.268(4) . ?
C13 O2 1.245(4) . ?
C14 C15 1.363(5) . ?
C14 S3 1.712(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(5) . ?
C17 C18 1.490(4) . ?
C17 S3 1.720(3) . ?
C18 O3 1.240(4) . ?
C18 O4 1.259(4) . ?
Co1 N1 2.051(3) . y
Co1 N3 2.103(3) . y
Co1 O1 2.055(2) . y
Co1 O4 2.002(2) 1_455 y
Co1 O1W 2.252(2) . y
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 125.1(2) . . ?
N1 C1 H1 125.1(2) . . ?
N1 C1 C2 109.9(3) . . ?
H2 C2 C1 126.8(2) . . ?
N2 C2 C1 106.5(3) . . ?
N2 C2 H2 126.8(2) . . ?
N1 C3 H3 124.0(2) . . ?
N2 C3 H3 124.0(2) . . ?
N2 C3 N1 112.0(3) . . ?
C6 C4 C5 120.4(3) . . ?
N2 C4 C5 120.3(3) . . ?
N2 C4 C6 119.3(3) . . ?
H5 C5 C4 119.7(2) . . ?
C6 C5 C4 120.6(3) 2_776 . ?
C6 C5 H5 119.7(2) 2_776 . ?
C5 C6 C4 119.0(3) 2_776 . ?
H6 C6 C4 120.5(2) . . ?
H6 C6 C5 120.5(2) . 2_776 ?
N3 C7 H7 124.3(2) . . ?
N4 C7 H7 124.3(2) . . ?
N4 C7 N3 111.4(3) . . ?
C9 C8 H8 124.8(3) . . ?
N3 C8 H8 124.8(2) . . ?
N3 C8 C9 110.3(4) . . ?
H9 C9 C8 127.1(3) . . ?
N4 C9 C8 105.8(4) . . ?
N4 C9 H9 127.1(2) . . ?
C12 C10 C11 120.8(3) . . ?
N4 C10 C11 118.9(3) . . ?
N4 C10 C12 120.2(4) . . ?
H11 C11 C10 120.2(2) . . ?
C12 C11 C10 119.6(4) 2_767 . ?
C12 C11 H11 120.2(2) 2_767 . ?
C11 C12 C10 119.5(4) 2_767 . ?
H12 C12 C10 120.2(2) . . ?
H12 C12 C11 120.2(2) . 2_767 ?
O1 C13 C14 117.2(3) . . ?
O2 C13 C14 120.1(3) . . ?
O2 C13 O1 122.6(3) . . ?
C15 C14 C13 127.9(4) . . ?
S3 C14 C13 120.4(3) . . ?
S3 C14 C15 111.7(3) . . ?
H15 C15 C14 123.5(2) . . ?
C16 C15 C14 112.9(3) . . ?
C16 C15 H15 123.5(2) . . ?
H16 C16 C15 123.8(2) . . ?
C17 C16 C15 112.4(3) . . ?
C17 C16 H16 123.79(19) . . ?
C18 C17 C16 127.7(3) . . ?
S3 C17 C16 111.9(2) . . ?
S3 C17 C18 120.4(3) . . ?
O3 C18 C17 117.4(3) . . ?
O4 C18 C17 116.0(3) . . ?
O4 C18 O3 126.6(3) . . ?
N3 Co1 N1 100.61(12) . . y
O1 Co1 N1 138.36(12) . . y
O1 Co1 N3 95.76(10) . . y
O4 Co1 N1 98.33(11) 1_455 . y
O4 Co1 N3 91.36(11) 1_455 . y
O4 Co1 O1 119.40(11) 1_455 . y
O1W Co1 N1 85.54(11) . . y
O1W Co1 N3 172.49(11) . . y
O1W Co1 O1 82.19(9) . . y
O1W Co1 O4 83.44(10) . 1_455 y
C3 N1 C1 105.2(3) . . ?
Co1 N1 C1 125.9(2) . . ?
Co1 N1 C3 128.9(2) . . ?
C3 N2 C2 106.4(3) . . ?
C4 N2 C2 127.2(3) . . ?
C4 N2 C3 126.4(3) . . ?
C8 N3 C7 105.4(3) . . ?
Co1 N3 C7 133.0(3) . . ?
Co1 N3 C8 121.3(2) . . ?
C9 N4 C7 107.1(3) . . ?
C10 N4 C7 127.4(3) . . ?
C10 N4 C9 125.2(3) . . ?
Co1 O1 C13 100.6(2) . . ?
Co1 O4 C18 126.5(2) 1_655 . ?
H1Wa O1W Co1 109.3 . . ?
H1Wb O1W Co1 109.2 . . ?
H1Wb O1W H1Wa 104.5 . . ?
C17 S3 C14 91.04(17) . . ?

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
O1W H1Wa O3 0.8500 1.880(3) 2.709(3) 164.6(2) 2_755
O1W H1Wb O1 0.8500 2.048(12) 2.817(4) 150(2) 2_655

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
C1 C2 N2 C3 -0.8(4) . . . . ?
C1 C2 N2 C4 178.6(3) . . . . ?
C1 N1 C3 N2 0.3(3) . . . . ?
C2 N2 C3 N1 0.3(3) . . . . ?
C2 N2 C4 C5 -137.0(4) . . . . ?
C2 N2 C4 C6 43.1(4) . . . . ?
C3 N2 C4 C5 42.3(4) . . . . ?
C3 N2 C4 C6 -137.6(4) . . . . ?
C4 C5 C6 C4 -0.1(4) . . 2_776 2_776 ?
C4 C6 C5 C4 0.1(4) . . 2_776 2_776 ?
C7 N3 C8 C9 -0.2(3) . . . . ?
C7 N4 C9 C8 -1.2(3) . . . . ?
C7 N4 C10 C11 154.6(4) . . . . ?
C7 N4 C10 C12 -28.1(4) . . . . ?
C8 C9 N4 C10 -175.6(3) . . . . ?
C9 N4 C10 C11 -32.2(4) . . . . ?
C9 N4 C10 C12 145.2(4) . . . . ?
C10 C11 C12 C10 -0.0(3) . . 2_767 2_767 ?
C10 C12 C11 C10 0.0(4) . . 2_767 2_767 ?
C13 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 -177.0(3) . . . . ?
C15 C16 C17 S3 0.2(3) . . . . ?
C16 C17 C18 O3 -12.5(4) . . . . ?
C16 C17 C18 O4 168.3(4) . . . . ?
C17 C18 O4 Co1 164.51(19) . . . 1_655 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2132762'
loop_
_audit_author_name
_audit_author_address
'Ling Qin'
;Hefei University of Technology
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.02.18 svn.r4bb5f11b for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C18 H12 Co N4 O4 S, C3 H7 N1 O1'
_chemical_formula_sum            'C21 H19 Co N5 O5 S'
_chemical_formula_weight         512.415
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.0618(8)
_cell_length_b                   16.0358(8)
_cell_length_c                   12.1420(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.326(8)
_cell_angle_gamma                90
_cell_volume                     2056.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      3.4
_exptl_absorpt_coefficient_mu    0.984
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1054.645
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14038
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9975
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.35
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -7
_reflns_number_gt                3113
_reflns_number_total             4025
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.5067
_refine_diff_density_min         -0.5494
_refine_diff_density_rms         0.1318
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.0746
_refine_ls_goodness_of_fit_ref   1.0507
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.0451
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.2076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0856
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-N5 \\sim C19A-N5A
 with sigma of 0.02
 C20-N5 \\sim C20A-N5A
 with sigma of 0.02
 N5-O5 \\sim N5A-O5A
 with sigma of 0.04
 C21-N5 \\sim C21A-N5A
 with sigma of 0.02
 C21-O5 \\sim C21A-O5A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C21A \\sim N5A \\sim C19A \\sim C20A \\sim O5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(N5A)=Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C20A)=Sof(H20d)=
 Sof(H20e)=Sof(H20f)=Sof(C21A)=Sof(H21A)=Sof(O5A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=
 Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(H21A)=1-FVAR(1)
 Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C20)=Sof(H20a)=Sof(H20b)=Sof(H20c)=
 Sof(C21)=Sof(H21)=Sof(N5)=Sof(O5)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(H20a)=
 Sof(H20b)=Sof(H20c)=Sof(H21)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C21A(H21A)
5.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C19A(H19d,H19e,H19f), C20A(H20d,
 H20e,H20f)
;
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_refinement_flags_posn
_atom_site_disorder_group
C1 C 0.2661(3) 0.16055(18) 0.6887(3) 0.0229(7) Uani 1.000000 . .
C2 C 0.2200(3) 0.23997(17) 0.7285(2) 0.0201(7) Uani 1.000000 . .
C3 C 0.2468(3) 0.31948(17) 0.7062(3) 0.0271(7) Uani 1.000000 . .
H3 H 0.2983(3) 0.33307(17) 0.6607(3) 0.0326(9) Uiso 1.000000 R .
C4 C 0.1892(3) 0.37941(17) 0.7585(3) 0.0250(7) Uani 1.000000 . .
H4 H 0.1988(3) 0.43660(17) 0.7515(3) 0.0300(9) Uiso 1.000000 R .
C5 C 0.1179(3) 0.34475(16) 0.8206(2) 0.0194(7) Uani 1.000000 . .
C6 C 0.0450(3) 0.38945(17) 0.8860(2) 0.0189(7) Uani 1.000000 . .
C7 C 0.1572(3) 0.0010(2) 0.4550(3) 0.0331(8) Uani 1.000000 . .
H7 H 0.1655(3) -0.0261(2) 0.5246(3) 0.0397(10) Uiso 1.000000 R .
C8 C 0.0559(3) -0.00525(19) 0.3614(3) 0.0326(8) Uani 1.000000 . .
H8 H -0.0169(3) -0.03659(19) 0.3540(3) 0.0391(10) Uiso 1.000000 R .
C9 C 0.1983(3) 0.07749(18) 0.3275(3) 0.0256(7) Uani 1.000000 . .
H9 H 0.2388(3) 0.11342(18) 0.2898(3) 0.0307(9) Uiso 1.000000 R .
C10 C 0.0001(3) 0.06079(17) 0.1656(3) 0.0226(7) Uani 1.000000 . .
C11 C -0.0905(3) 0.00321(18) 0.1095(3) 0.0252(7) Uani 1.000000 . .
H11 H -0.0984(3) -0.04682(18) 0.1455(3) 0.0302(9) Uiso 1.000000 R .
C12 C -0.1690(3) 0.01997(17) 0.0003(3) 0.0248(7) Uani 1.000000 . .
H12 H -0.2293(3) -0.01896(17) -0.0378(3) 0.0298(9) Uiso 1.000000 R .
C13 C -0.1580(3) 0.09499(17) -0.0525(2) 0.0204(7) Uani 1.000000 . .
C14 C -0.0685(3) 0.15266(17) 0.0040(3) 0.0245(7) Uani 1.000000 . .
H14 H -0.0612(3) 0.20314(17) -0.0312(3) 0.0294(9) Uiso 1.000000 R .
C15 C 0.0102(3) 0.13518(17) 0.1128(3) 0.0270(8) Uani 1.000000 . .
H15 H 0.0706(3) 0.17403(17) 0.1508(3) 0.0324(9) Uiso 1.000000 R .
C16 C -0.3455(3) 0.07293(18) -0.2266(3) 0.0233(7) Uani 1.000000 . .
H16 H -0.3770(3) 0.02554(18) -0.2004(3) 0.0280(8) Uiso 1.000000 R .
C17 C -0.3220(3) 0.17482(18) -0.3318(3) 0.0283(8) Uani 1.000000 . .
H17 H -0.3357(3) 0.21146(18) -0.3937(3) 0.0340(9) Uiso 1.000000 R .
C18 C -0.2244(3) 0.17917(19) -0.2341(3) 0.0311(8) Uani 1.000000 . .
H18 H -0.1597(3) 0.21856(19) -0.2164(3) 0.0373(10) Uiso 1.000000 R .
C19 C 0.4787(5) 0.1049(3) -0.0284(4) 0.0702(18) Uani 0.888(6) D 1
C20 C 0.5176(5) 0.2544(4) -0.0556(4) 0.076(2) Uani 0.888(6) D 1
C21 C 0.3879(5) 0.2083(3) 0.0637(4) 0.0492(14) Uani 0.888(6) D 1
Co1 Co 0.41886(4) 0.08500(2) 0.55432(3) 0.01679(12) Uani 1.000000 . .
N1 N 0.2465(2) 0.05255(14) 0.4345(2) 0.0238(6) Uani 1.000000 . .
N2 N 0.0817(2) 0.04417(14) 0.2789(2) 0.0238(6) Uani 1.000000 . .
N3 N -0.3985(2) 0.10819(14) -0.3266(2) 0.0216(6) Uani 1.000000 . .
N4 N -0.2391(2) 0.11372(13) -0.1655(2) 0.0218(6) Uani 1.000000 . .
N5 N 0.4587(7) 0.1903(4) -0.0043(7) 0.0502(16) Uani 0.888(6) D 1
O1 O 0.3462(2) 0.17165(12) 0.63346(19) 0.0335(6) Uani 1.000000 . .
O2 O 0.2263(2) 0.09365(12) 0.7127(2) 0.0390(6) Uani 1.000000 . .
O3 O -0.02064(19) 0.34803(12) 0.93536(17) 0.0250(5) Uani 1.000000 . .
O4 O 0.0541(2) 0.46688(11) 0.88996(19) 0.0324(6) Uani 1.000000 . .
O5 O 0.3341(6) 0.1560(4) 0.1077(6) 0.0670(18) Uani 0.888(6) D 1
S3 S 0.12247(7) 0.23740(4) 0.81533(7) 0.02222(19) Uani 1.000000 . .
N5A N 0.448(7) 0.212(2) -0.009(7) 0.046(15) Uiso 0.112(6) D 2
C19A C 0.431(3) 0.2996(17) 0.016(3) 0.049(11) Uiso 0.112(6) D 2
C20A C 0.542(4) 0.197(3) -0.065(4) 0.074(15) Uiso 0.112(6) D 2
C21A C 0.406(4) 0.159(3) 0.055(4) 0.072(14) Uiso 0.112(6) D 2
O5A O 0.343(4) 0.176(3) 0.121(4) 0.027(9) Uiso 0.112(6) D 2
H19a H 0.434(3) 0.0926(6) -0.1074(9) 0.105(3) Uiso 0.888(6) GR 1
H19b H 0.5675(6) 0.0952(6) -0.015(3) 0.105(3) Uiso 0.888(6) GR 1
H19c H 0.448(3) 0.0694(3) 0.021(2) 0.105(3) Uiso 0.888(6) GR 1
H20a H 0.6079(6) 0.2482(14) -0.028(2) 0.114(3) Uiso 0.888(6) GR 1
H20b H 0.489(3) 0.2488(15) -0.1381(5) 0.114(3) Uiso 0.888(6) GR 1
H20c H 0.494(3) 0.3084(4) -0.034(3) 0.114(3) Uiso 0.888(6) GR 1
H21 H 0.3780(5) 0.2643(3) 0.0794(4) 0.0590(17) Uiso 0.888(6) R 1
H19d H 0.512(4) 0.326(4) 0.043(18) 0.073(16) Uiso 0.112(6) GR 2
H19e H 0.380(18) 0.327(4) -0.053(5) 0.073(16) Uiso 0.112(6) GR 2
H19f H 0.389(19) 0.3033(17) 0.075(14) 0.073(16) Uiso 0.112(6) GR 2
H20d H 0.511(10) 0.217(16) -0.144(7) 0.11(2) Uiso 0.112(6) GR 2
H20e H 0.618(9) 0.227(14) -0.026(14) 0.11(2) Uiso 0.112(6) GR 2
H20f H 0.56(2) 0.139(3) -0.06(2) 0.11(2) Uiso 0.112(6) GR 2
H21A H 0.425(4) 0.103(3) 0.049(4) 0.087(17) Uiso 0.112(6) R 2


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 C2 1.504(4) . ?
C1 O1 1.273(3) . ?
C1 O2 1.227(3) . ?
C2 C3 1.355(4) . ?
C2 S3 1.719(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(4) . ?
C5 C6 1.476(4) . ?
C5 S3 1.724(3) . ?
C6 O3 1.259(3) . ?
C6 O4 1.245(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(4) . ?
C7 N1 1.367(4) . ?
C8 H8 0.9300 . ?
C8 N2 1.373(4) . ?
C9 H9 0.9300 . ?
C9 N1 1.311(4) . ?
C9 N2 1.358(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.375(4) . ?
C10 N2 1.427(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C13 C14 1.379(4) . ?
C13 N4 1.430(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 N3 1.309(3) . ?
C16 N4 1.357(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.348(4) . ?
C17 N3 1.376(4) . ?
C18 H18 0.9300 . ?
C18 N4 1.379(4) . ?
C19 N5 1.433(8) . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C20 N5 1.452(7) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 N5 1.328(7) . ?
C21 O5 1.238(7) . ?
C21 H21 0.9300 . ?
Co1 N1 2.090(2) . y
Co1 N3 2.138(2) 1_656 y
Co1 O1 1.990(2) . y
Co1 O3 2.0649(19) 4_665 y
Co1 O4 2.0035(19) 2_546 y
N5A C19A 1.46(3) . ?
N5A C20A 1.43(3) . ?
N5A C21A 1.32(3) . ?
C19A H19d 0.9600 . ?
C19A H19e 0.9600 . ?
C19A H19f 0.9600 . ?
C20A H20d 0.9600 . ?
C20A H20e 0.9600 . ?
C20A H20f 0.9600 . ?
C21A O5A 1.24(3) . ?
C21A H21A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 114.0(3) . . ?
O2 C1 C2 118.9(3) . . ?
O2 C1 O1 127.1(3) . . ?
C3 C2 C1 128.1(3) . . ?
S3 C2 C1 120.8(2) . . ?
S3 C2 C3 111.1(2) . . ?
H3 C3 C2 123.30(18) . . ?
C4 C3 C2 113.4(3) . . ?
C4 C3 H3 123.30(17) . . ?
H4 C4 C3 123.62(17) . . ?
C5 C4 C3 112.8(3) . . ?
C5 C4 H4 123.62(17) . . ?
C6 C5 C4 126.8(3) . . ?
S3 C5 C4 111.0(2) . . ?
S3 C5 C6 122.1(2) . . ?
O3 C6 C5 119.0(2) . . ?
O4 C6 C5 117.0(3) . . ?
O4 C6 O3 124.0(3) . . ?
C8 C7 H7 124.51(19) . . ?
N1 C7 H7 124.51(17) . . ?
N1 C7 C8 111.0(3) . . ?
H8 C8 C7 127.10(19) . . ?
N2 C8 C7 105.8(3) . . ?
N2 C8 H8 127.10(17) . . ?
N1 C9 H9 124.31(17) . . ?
N2 C9 H9 124.31(17) . . ?
N2 C9 N1 111.4(3) . . ?
C15 C10 C11 119.8(3) . . ?
N2 C10 C11 120.5(3) . . ?
N2 C10 C15 119.7(3) . . ?
H11 C11 C10 119.99(18) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 119.99(17) . . ?
H12 C12 C11 120.08(17) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.08(17) . . ?
C14 C13 C12 120.1(3) . . ?
N4 C13 C12 120.7(3) . . ?
N4 C13 C14 119.3(3) . . ?
H14 C14 C13 120.14(17) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.14(17) . . ?
C14 C15 C10 120.6(3) . . ?
H15 C15 C10 119.71(18) . . ?
H15 C15 C14 119.71(17) . . ?
N3 C16 H16 124.00(17) . . ?
N4 C16 H16 124.00(16) . . ?
N4 C16 N3 112.0(3) . . ?
C18 C17 H17 125.00(18) . . ?
N3 C17 H17 125.00(17) . . ?
N3 C17 C18 110.0(3) . . ?
H18 C18 C17 126.75(18) . . ?
N4 C18 C17 106.5(3) . . ?
N4 C18 H18 126.75(17) . . ?
H19a C19 N5 109.5 . . ?
H19b C19 N5 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 N5 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 N5 109.5 . . ?
H20b C20 N5 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 N5 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
O5 C21 N5 124.7(7) . . ?
H21 C21 N5 117.7(4) . . ?
H21 C21 O5 117.7(4) . . ?
N3 Co1 N1 175.04(9) 1_656 . y
O1 Co1 N1 95.39(9) . . y
O1 Co1 N3 89.33(9) . 1_656 y
O3 Co1 N1 93.50(9) 4_665 . y
O3 Co1 N3 86.85(9) 4_665 1_656 y
O3 Co1 O1 103.67(8) 4_665 . y
O4 Co1 N1 90.75(9) 2_546 . y
O4 Co1 N3 85.42(9) 2_546 1_656 y
O4 Co1 O1 122.55(9) 2_546 . y
O4 Co1 O3 132.93(9) 2_546 4_665 y
C9 N1 C7 105.2(3) . . ?
Co1 N1 C7 125.7(2) . . ?
Co1 N1 C9 129.1(2) . . ?
C9 N2 C8 106.6(3) . . ?
C10 N2 C8 127.0(3) . . ?
C10 N2 C9 126.3(3) . . ?
C17 N3 C16 105.5(2) . . ?
Co1 N3 C16 128.6(2) 1_454 . ?
Co1 N3 C17 125.0(2) 1_454 . ?
C16 N4 C13 128.1(2) . . ?
C18 N4 C13 125.8(2) . . ?
C18 N4 C16 106.0(2) . . ?
C20 N5 C19 118.2(5) . . ?
C21 N5 C19 119.4(6) . . ?
C21 N5 C20 122.4(7) . . ?
Co1 O1 C1 126.98(19) . . ?
Co1 O3 C6 114.28(17) 4_566 . ?
Co1 O4 C6 163.3(2) 2_556 . ?
C5 S3 C2 91.69(14) . . ?
C20A N5A C19A 114(3) . . ?
C21A N5A C19A 114(4) . . ?
C21A N5A C20A 128(4) . . ?
H19d C19A N5A 109.5 . . ?
H19e C19A N5A 109.5 . . ?
H19e C19A H19d 109.5 . . ?
H19f C19A N5A 109.5 . . ?
H19f C19A H19d 109.5 . . ?
H19f C19A H19e 109.5 . . ?
H20d C20A N5A 109.5 . . ?
H20e C20A N5A 109.5 . . ?
H20e C20A H20d 109.5 . . ?
H20f C20A N5A 109.5 . . ?
H20f C20A H20d 109.5 . . ?
H20f C20A H20e 109.5 . . ?
O5A C21A N5A 126(4) . . ?
H21A C21A N5A 117(2) . . ?
H21A C21A O5A 117(3) . . ?

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
C1 C2 C3 C4 -179.0(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -180.0(2) . . . . ?
C3 C4 C5 S3 0.4(3) . . . . ?
C4 C5 C6 O3 177.1(3) . . . . ?
C4 C5 C6 O4 -3.8(3) . . . . ?
C5 C6 O3 Co1 165.8(2) . . . 4_566 ?
C5 C6 O4 Co1 -127.4(4) . . . 2_556 ?
C7 C8 N2 C9 0.2(3) . . . . ?
C7 C8 N2 C10 -177.1(2) . . . . ?
C7 N1 C9 N2 0.1(3) . . . . ?
C8 N2 C9 N1 -0.2(3) . . . . ?
C8 N2 C10 C11 -27.8(3) . . . . ?
C8 N2 C10 C15 151.0(3) . . . . ?
C9 N2 C10 C11 155.4(3) . . . . ?
C9 N2 C10 C15 -25.8(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C10 C15 C14 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C11 C12 C13 N4 -179.6(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C13 N4 C16 12.2(4) . . . . ?
C12 C13 N4 C18 -168.8(3) . . . . ?
C13 N4 C16 N3 178.5(3) . . . . ?
C13 N4 C18 C17 -178.9(3) . . . . ?
C16 N3 C17 C18 -0.6(3) . . . . ?
C16 N4 C18 C17 0.3(3) . . . . ?
C19 N5 C21 O5 -1.4(10) . . . . ?
C20 N5 C21 O5 178.7(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C19 C20 1 7
C19 C21 1 8
C19 N5 1 1
C20 C21 1 6
C20 N5 1 2
C21 N5 1 4
C21 O5 1 5
N5 O5 1 3
N5A O5A 1 3
C19A N5A 1 1
C19A C20A 1 7
C19A C21A 1 8
C20A N5A 1 2
C20A C21A 1 6
C21A N5A 1 4
C21A O5A 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4479 0.0154 0.0154
2 0.0200 1.4410 0.0107 0.0107
3 0.0400 2.2796 0.0061 0.0061
4 0.0200 1.3251 0.0030 0.0030
5 0.0200 1.2382 0.0002 0.0002
6 0.0400 2.4539 0.0168 0.0168
7 0.0400 2.4538 0.0213 0.0213
8 0.0400 2.3614 0.0222 0.0222

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N5A C19A 0.0400
N5A C20A 0.0400
N5A C21A 0.0400
C21A O5A 0.0800

