# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_sdzco3
_database_code_depnum_ccdc_archive 'CCDC 2040161'
loop_
_audit_author_name
_audit_author_address
'Gustavo Echeverria'
;Universidad Nacional de La Plata
Argentina
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_date             2020-10-22T18:30:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         'Co1, Cl1, (C18 H12 N2), (C10 H9 N4 O2 S1)'
_chemical_formula_sum            'C28 H21 Cl Co N6 O2 S'
_chemical_formula_weight         599.95

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2829(6)
_cell_length_b                   28.894(2)
_cell_length_c                   10.1698(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.487(7)
_cell_angle_gamma                90
_cell_volume                     2690.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1405
_cell_measurement_theta_min      3.464
_cell_measurement_theta_max      21.399

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1228

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95693
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.911

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_orient_matrix_ub_11      0.0223612
_diffrn_orient_matrix_ub_12      -0.0003419
_diffrn_orient_matrix_ub_13      -0.0633774
_diffrn_orient_matrix_ub_21      -0.033788
_diffrn_orient_matrix_ub_22      -0.0219083
_diffrn_orient_matrix_ub_23      -0.0133267
_diffrn_orient_matrix_ub_31      -0.0660119
_diffrn_orient_matrix_ub_32      0.0110952
_diffrn_orient_matrix_ub_33      -0.0283467
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_number            13041
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.932
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             5288
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+1.6256P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5288
_refine_ls_number_parameters     358
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.071
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24352(7) 0.08946(3) 0.15211(8) 0.0553(3) Uani 1 1 d . . . . .
S18 S 0.05391(14) 0.13637(5) 0.40541(16) 0.0513(4) Uani 1 1 d . . . . .
Cl1 Cl 0.34434(14) 0.08185(6) -0.03597(16) 0.0689(5) Uani 1 1 d . . . . .
O19 O -0.0593(3) 0.10431(13) 0.3517(4) 0.0621(11) Uani 1 1 d . . . . .
N11 N 0.4018(4) 0.13299(15) 0.2639(4) 0.0534(12) Uani 1 1 d . . . . .
N21 N 0.0273(5) 0.07883(18) 0.0722(5) 0.0572(13) Uani 1 1 d . . . . .
N22 N 0.2140(5) 0.02438(17) 0.2205(5) 0.0605(13) Uani 1 1 d . . . . .
O110 O 0.1073(4) 0.13391(14) 0.5464(4) 0.0640(11) Uani 1 1 d . . . . .
N17 N 0.1817(4) 0.12787(15) 0.3180(4) 0.0494(12) Uani 1 1 d . . . . .
N13 N 0.3537(4) 0.18209(17) 0.4384(5) 0.0539(13) Uani 1 1 d . . . . .
C12 C 0.3142(5) 0.1500(2) 0.3467(6) 0.0474(14) Uani 1 1 d . . . . .
C111 C -0.0126(5) 0.1925(2) 0.3687(6) 0.0457(14) Uani 1 1 d . . . . .
C112 C -0.0821(5) 0.2024(2) 0.2404(6) 0.0526(15) Uani 1 1 d . . . . .
H112 H -0.0897 0.1796 0.1751 0.063 Uiso 1 1 calc R U . . .
C118 C -0.0305(6) 0.0419(2) 0.1232(7) 0.0637(19) Uani 1 1 d . . . . .
C114 C -0.1313(6) 0.2800(2) 0.3026(7) 0.0564(16) Uani 1 1 d . . . . .
C113 C -0.1398(5) 0.2455(2) 0.2088(6) 0.0556(16) Uani 1 1 d . . . . .
H113 H -0.1856 0.2514 0.122 0.067 Uiso 1 1 calc R U . . .
C218 C -0.0596(6) 0.1088(3) -0.0033(7) 0.0619(17) Uani 1 1 d . . . . .
C115 C -0.0630(6) 0.2694(2) 0.4316(6) 0.0673(18) Uani 1 1 d . . . . .
H115 H -0.0563 0.292 0.4974 0.081 Uiso 1 1 calc R U . . .
C116 C -0.0053(5) 0.2264(2) 0.4635(6) 0.0587(17) Uani 1 1 d . . . . .
H116 H 0.0391 0.2202 0.5505 0.07 Uiso 1 1 calc R U . . .
C217 C 0.0015(7) 0.1472(3) -0.0608(6) 0.073(2) Uani 1 1 d . . . . .
H217 H 0.1024 0.1511 -0.0451 0.088 Uiso 1 1 calc R U . . .
C119 C 0.0756(7) 0.0116(2) 0.2043(7) 0.0670(19) Uani 1 1 d . . . . .
C14 C 0.4898(6) 0.1974(2) 0.4486(6) 0.0643(17) Uani 1 1 d . . . . .
H14 H 0.5218 0.2194 0.5134 0.077 Uiso 1 1 calc R U . . .
C211 C -0.1808(8) 0.0323(3) 0.0950(8) 0.092(3) Uani 1 1 d . . . . .
H211 H -0.2176 0.0056 0.1278 0.11 Uiso 1 1 calc R U . . .
N117 N -0.1870(7) 0.3230(2) 0.2688(6) 0.0887(18) Uani 1 1 d D . . . .
H11N H -0.218(8) 0.328(3) 0.186(2) 0.133 Uiso 1 1 d D U . . .
H12N H -0.179(8) 0.3444(19) 0.329(5) 0.133 Uiso 1 1 d D U . . .
C23 C 0.3225(8) -0.0035(2) 0.2860(6) 0.0644(17) Uani 1 1 d . . . . .
C15 C 0.5857(6) 0.1824(2) 0.3688(7) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.6802 0.1942 0.378 0.088 Uiso 1 1 calc R U . . .
C212 C -0.2712(8) 0.0621(4) 0.0202(9) 0.096(3) Uani 1 1 d . . . . .
H212 H -0.371 0.0563 0.0025 0.115 Uiso 1 1 calc R U . . .
C16 C 0.5374(6) 0.1496(2) 0.2750(7) 0.0713(19) Uani 1 1 d . . . . .
H16 H 0.5993 0.1387 0.2187 0.086 Uiso 1 1 calc R U . . .
C215 C -0.2383(9) 0.1717(4) -0.1612(9) 0.111(3) Uani 1 1 d . . . . .
H215 H -0.299 0.1924 -0.2141 0.134 Uiso 1 1 calc R U . . .
C213 C -0.2137(7) 0.1023(3) -0.0311(7) 0.076(2) Uani 1 1 d . . . . .
C24 C 0.4685(8) 0.0075(3) 0.2941(7) 0.079(2) Uani 1 1 d . . . . .
H24 H 0.493 0.0353 0.2577 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5772(10) -0.0204(4) 0.3524(8) 0.111(3) Uani 1 1 d . . . . .
H25 H 0.6746 -0.012 0.3566 0.134 Uiso 1 1 calc R U . . .
C216 C -0.0838(9) 0.1793(3) -0.1397(8) 0.102(3) Uani 1 1 d . . . . .
H216 H -0.0428 0.2045 -0.1768 0.123 Uiso 1 1 calc R U . . .
C214 C -0.2987(9) 0.1353(4) -0.1070(10) 0.123(4) Uani 1 1 d . . . . .
H214 H -0.3999 0.1323 -0.121 0.148 Uiso 1 1 calc R U . . .
C28 C 0.2860(12) -0.0465(3) 0.3422(8) 0.096(2) Uani 1 1 d . . . . .
C29 C 0.1399(14) -0.0576(3) 0.3308(9) 0.117(3) Uani 1 1 d . . . . .
H29 H 0.1141 -0.0846 0.3708 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5392(15) -0.0618(4) 0.4057(10) 0.128(4) Uani 1 1 d . . . . .
H26 H 0.6143 -0.081 0.4451 0.153 Uiso 1 1 calc R U . . .
C210 C 0.0306(10) -0.0304(3) 0.2624(9) 0.095(3) Uani 1 1 d . . . . .
H210 H -0.0672 -0.0387 0.2542 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4011(14) -0.0761(3) 0.4047(9) 0.116(3) Uani 1 1 d . . . . .
H27 H 0.3812 -0.1041 0.443 0.139 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N22 2.039(5) . ?
Co1 N21 2.061(4) . ?
Co1 N11 2.117(4) . ?
Co1 N17 2.174(4) . ?
Co1 Cl1 2.2744(17) . ?
S18 O19 1.439(4) . ?
S18 O110 1.440(4) . ?
S18 N17 1.614(4) . ?
S18 C111 1.754(6) . ?
N11 C16 1.334(6) . ?
N11 C12 1.355(6) . ?
N21 C218 1.337(7) . ?
N21 C118 1.337(7) . ?
N22 C119 1.320(7) . ?
N22 C23 1.373(7) . ?
N17 C12 1.375(6) . ?
N13 C12 1.323(6) . ?
N13 C14 1.325(6) . ?
C111 C116 1.369(7) . ?
C111 C112 1.386(7) . ?
C112 C113 1.372(7) . ?
C112 H112 0.93 . ?
C118 C211 1.404(8) . ?
C118 C119 1.466(9) . ?
C114 N117 1.368(8) . ?
C114 C113 1.374(8) . ?
C114 C115 1.394(8) . ?
C113 H113 0.93 . ?
C218 C217 1.416(9) . ?
C218 C213 1.425(8) . ?
C115 C116 1.371(8) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C217 C216 1.386(9) . ?
C217 H217 0.93 . ?
C119 C210 1.442(9) . ?
C14 C15 1.370(8) . ?
C14 H14 0.93 . ?
C211 C212 1.346(10) . ?
C211 H211 0.93 . ?
N117 H11N 0.85(2) . ?
N117 H12N 0.86(2) . ?
C23 C24 1.381(8) . ?
C23 C28 1.432(9) . ?
C15 C16 1.368(8) . ?
C15 H15 0.93 . ?
C212 C213 1.412(11) . ?
C212 H212 0.93 . ?
C16 H16 0.93 . ?
C215 C214 1.351(12) . ?
C215 C216 1.432(10) . ?
C215 H215 0.93 . ?
C213 C214 1.389(11) . ?
C24 C25 1.350(9) . ?
C24 H24 0.93 . ?
C25 C26 1.382(12) . ?
C25 H25 0.93 . ?
C216 H216 0.93 . ?
C214 H214 0.93 . ?
C28 C29 1.380(11) . ?
C28 C27 1.432(11) . ?
C29 C210 1.378(11) . ?
C29 H29 0.93 . ?
C26 C27 1.345(12) . ?
C26 H26 0.93 . ?
C210 H210 0.93 . ?
C27 H27 0.93 . ?

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
N22 Co1 N21 79.6(2) . . ?
N22 Co1 N11 119.02(19) . . ?
N21 Co1 N11 147.67(18) . . ?
N22 Co1 N17 97.96(18) . . ?
N21 Co1 N17 91.00(16) . . ?
N11 Co1 N17 61.88(15) . . ?
N22 Co1 Cl1 107.15(14) . . ?
N21 Co1 Cl1 99.38(14) . . ?
N11 Co1 Cl1 99.43(12) . . ?
N17 Co1 Cl1 154.13(13) . . ?
O19 S18 O110 117.2(2) . . ?
O19 S18 N17 104.5(2) . . ?
O110 S18 N17 112.2(2) . . ?
O19 S18 C111 107.8(2) . . ?
O110 S18 C111 108.0(3) . . ?
N17 S18 C111 106.7(2) . . ?
C16 N11 C12 118.1(5) . . ?
C16 N11 Co1 145.1(4) . . ?
C12 N11 Co1 96.6(3) . . ?
C218 N21 C118 119.8(5) . . ?
C218 N21 Co1 125.9(4) . . ?
C118 N21 Co1 113.2(4) . . ?
C119 N22 C23 121.2(6) . . ?
C119 N22 Co1 113.4(5) . . ?
C23 N22 Co1 125.2(4) . . ?
C12 N17 S18 121.7(4) . . ?
C12 N17 Co1 93.5(3) . . ?
S18 N17 Co1 144.8(2) . . ?
C12 N13 C14 116.0(5) . . ?
N13 C12 N11 124.6(5) . . ?
N13 C12 N17 127.6(5) . . ?
N11 C12 N17 107.8(5) . . ?
C116 C111 C112 118.4(5) . . ?
C116 C111 S18 122.5(5) . . ?
C112 C111 S18 119.0(5) . . ?
C113 C112 C111 120.8(6) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
N21 C118 C211 121.8(7) . . ?
N21 C118 C119 114.7(5) . . ?
C211 C118 C119 123.4(7) . . ?
N117 C114 C113 120.7(6) . . ?
N117 C114 C115 122.0(6) . . ?
C113 C114 C115 117.3(6) . . ?
C114 C113 C112 121.4(6) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
N21 C218 C217 120.0(5) . . ?
N21 C218 C213 121.2(7) . . ?
C217 C218 C213 118.7(7) . . ?
C116 C115 C114 121.4(6) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C111 C116 C115 120.7(6) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C216 C217 C218 122.3(7) . . ?
C216 C217 H217 118.9 . . ?
C218 C217 H217 118.9 . . ?
N22 C119 C210 121.7(7) . . ?
N22 C119 C118 117.0(6) . . ?
C210 C119 C118 121.3(7) . . ?
N13 C14 C15 123.6(6) . . ?
N13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C212 C211 C118 119.7(8) . . ?
C212 C211 H211 120.1 . . ?
C118 C211 H211 120.1 . . ?
C114 N117 H11N 118(5) . . ?
C114 N117 H12N 119(5) . . ?
H11N N117 H12N 122(5) . . ?
N22 C23 C24 121.9(6) . . ?
N22 C23 C28 120.0(7) . . ?
C24 C23 C28 118.0(7) . . ?
C14 C15 C16 117.5(5) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C211 C212 C213 119.7(7) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 H212 120.2 . . ?
N11 C16 C15 120.3(5) . . ?
N11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C214 C215 C216 122.1(9) . . ?
C214 C215 H215 119 . . ?
C216 C215 H215 119 . . ?
C214 C213 C212 123.7(8) . . ?
C214 C213 C218 118.6(8) . . ?
C212 C213 C218 117.6(7) . . ?
C25 C24 C23 123.1(8) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 117.8(10) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C217 C216 C215 116.6(8) . . ?
C217 C216 H216 121.7 . . ?
C215 C216 H216 121.7 . . ?
C215 C214 C213 121.7(8) . . ?
C215 C214 H214 119.2 . . ?
C213 C214 H214 119.2 . . ?
C29 C28 C23 117.5(8) . . ?
C29 C28 C27 123.3(10) . . ?
C23 C28 C27 119.1(9) . . ?
C210 C29 C28 122.8(9) . . ?
C210 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C27 C26 C25 124.6(11) . . ?
C27 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C29 C210 C119 116.7(8) . . ?
C29 C210 H210 121.7 . . ?
C119 C210 H210 121.7 . . ?
C26 C27 C28 117.4(9) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?

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
O19 S18 N17 C12 -175.0(4) . . . . ?
O110 S18 N17 C12 -47.2(5) . . . . ?
C111 S18 N17 C12 71.0(5) . . . . ?
O19 S18 N17 Co1 2.7(5) . . . . ?
O110 S18 N17 Co1 130.6(4) . . . . ?
C111 S18 N17 Co1 -111.2(5) . . . . ?
C14 N13 C12 N11 -1.0(8) . . . . ?
C14 N13 C12 N17 178.4(5) . . . . ?
C16 N11 C12 N13 -0.1(8) . . . . ?
Co1 N11 C12 N13 -176.5(5) . . . . ?
C16 N11 C12 N17 -179.6(5) . . . . ?
Co1 N11 C12 N17 4.0(4) . . . . ?
S18 N17 C12 N13 -4.6(8) . . . . ?
Co1 N17 C12 N13 176.7(5) . . . . ?
S18 N17 C12 N11 174.9(4) . . . . ?
Co1 N17 C12 N11 -3.8(4) . . . . ?
O19 S18 C111 C116 129.6(4) . . . . ?
O110 S18 C111 C116 2.2(5) . . . . ?
N17 S18 C111 C116 -118.6(4) . . . . ?
O19 S18 C111 C112 -46.9(4) . . . . ?
O110 S18 C111 C112 -174.3(4) . . . . ?
N17 S18 C111 C112 64.8(4) . . . . ?
C116 C111 C112 C113 1.2(8) . . . . ?
S18 C111 C112 C113 177.9(4) . . . . ?
C218 N21 C118 C211 2.8(9) . . . . ?
Co1 N21 C118 C211 171.4(5) . . . . ?
C218 N21 C118 C119 -179.9(5) . . . . ?
Co1 N21 C118 C119 -11.3(6) . . . . ?
N117 C114 C113 C112 178.8(6) . . . . ?
C115 C114 C113 C112 -0.6(8) . . . . ?
C111 C112 C113 C114 -0.3(8) . . . . ?
C118 N21 C218 C217 -178.1(6) . . . . ?
Co1 N21 C218 C217 14.9(8) . . . . ?
C118 N21 C218 C213 -0.1(8) . . . . ?
Co1 N21 C218 C213 -167.1(4) . . . . ?
N117 C114 C115 C116 -178.8(6) . . . . ?
C113 C114 C115 C116 0.5(9) . . . . ?
C112 C111 C116 C115 -1.3(8) . . . . ?
S18 C111 C116 C115 -177.8(4) . . . . ?
C114 C115 C116 C111 0.4(9) . . . . ?
N21 C218 C217 C216 -179.9(5) . . . . ?
C213 C218 C217 C216 2.0(9) . . . . ?
C23 N22 C119 C210 4.5(9) . . . . ?
Co1 N22 C119 C210 -171.3(5) . . . . ?
C23 N22 C119 C118 -174.8(5) . . . . ?
Co1 N22 C119 C118 9.3(6) . . . . ?
N21 C118 C119 N22 1.4(8) . . . . ?
C211 C118 C119 N22 178.6(5) . . . . ?
N21 C118 C119 C210 -177.9(6) . . . . ?
C211 C118 C119 C210 -0.8(9) . . . . ?
C12 N13 C14 C15 1.4(9) . . . . ?
N21 C118 C211 C212 -3.4(10) . . . . ?
C119 C118 C211 C212 179.6(6) . . . . ?
C119 N22 C23 C24 174.5(6) . . . . ?
Co1 N22 C23 C24 -10.2(8) . . . . ?
C119 N22 C23 C28 -2.2(9) . . . . ?
Co1 N22 C23 C28 173.1(5) . . . . ?
N13 C14 C15 C16 -0.7(10) . . . . ?
C118 C211 C212 C213 1.1(11) . . . . ?
C12 N11 C16 C15 0.8(9) . . . . ?
Co1 N11 C16 C15 174.6(5) . . . . ?
C14 C15 C16 N11 -0.4(10) . . . . ?
C211 C212 C213 C214 -178.8(7) . . . . ?
C211 C212 C213 C218 1.5(10) . . . . ?
N21 C218 C213 C214 178.2(6) . . . . ?
C217 C218 C213 C214 -3.8(9) . . . . ?
N21 C218 C213 C212 -2.1(9) . . . . ?
C217 C218 C213 C212 176.0(6) . . . . ?
N22 C23 C24 C25 -176.8(6) . . . . ?
C28 C23 C24 C25 -0.1(10) . . . . ?
C23 C24 C25 C26 0.2(12) . . . . ?
C218 C217 C216 C215 -0.3(10) . . . . ?
C214 C215 C216 C217 0.4(13) . . . . ?
C216 C215 C214 C213 -2.3(16) . . . . ?
C212 C213 C214 C215 -175.7(9) . . . . ?
C218 C213 C214 C215 4.0(13) . . . . ?
N22 C23 C28 C29 -1.7(11) . . . . ?
C24 C23 C28 C29 -178.5(7) . . . . ?
N22 C23 C28 C27 177.1(6) . . . . ?
C24 C23 C28 C27 0.3(10) . . . . ?
C23 C28 C29 C210 3.4(13) . . . . ?
C27 C28 C29 C210 -175.4(8) . . . . ?
C24 C25 C26 C27 -0.6(15) . . . . ?
C28 C29 C210 C119 -1.2(12) . . . . ?
N22 C119 C210 C29 -2.8(10) . . . . ?
C118 C119 C210 C29 176.5(6) . . . . ?
C25 C26 C27 C28 0.8(16) . . . . ?
C29 C28 C27 C26 178.1(9) . . . . ?
C23 C28 C27 C26 -0.7(13) . . . . ?

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
N117 H11N O110 0.85(2) 2.25(5) 2.981(7) 143(7) 4_565
N117 H11N N13 0.85(2) 2.73(5) 3.446(8) 142(7) 4_565
N117 H12N Cl1 0.86(2) 2.53(3) 3.375(6) 168(7) 4_566



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_sdzco7
_database_code_depnum_ccdc_archive 'CCDC 2040162'
loop_
_audit_author_name
_audit_author_address
'Gustavo Echeverria'
;Universidad Nacional de La Plata
Argentina
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_date             2020-10-22T16:26:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Co1, (C12 H8 N2), (C10 H9 N4 O2 S1)2'
_chemical_formula_sum            'C32 H26 Co N10 O4 S2'
_chemical_formula_weight         737.68
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.1595(7)
_cell_length_b                   17.8542(11)
_cell_length_c                   16.0849(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3204.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2015
_cell_measurement_theta_min      3.858
_cell_measurement_theta_max      25.173

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.077
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1516

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.93341
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.947

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_orient_matrix_ub_11      -0.0532188
_diffrn_orient_matrix_ub_12      0.0181759
_diffrn_orient_matrix_ub_13      0.0131701
_diffrn_orient_matrix_ub_21      -0.0338144
_diffrn_orient_matrix_ub_22      -0.0321215
_diffrn_orient_matrix_ub_23      -0.0111057
_diffrn_orient_matrix_ub_31      0.0079824
_diffrn_orient_matrix_ub_32      -0.0147108
_diffrn_orient_matrix_ub_33      0.0405915
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_number            10260
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         28.824
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.721
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.575
_reflns_Friedel_coverage         0.624
_reflns_number_total             6048
_reflns_number_gt                4095
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.0847P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6048
_refine_ls_number_parameters     454
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(15)
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
H H 0 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.40704(6) 0.75570(4) 0.52454(6) 0.0401(2) Uani 1 1 d . . . . .
S28 S 0.62942(16) 0.90514(10) 0.56956(10) 0.0421(4) Uani 1 1 d . . . . .
S18 S 0.23495(12) 0.59313(7) 0.52781(11) 0.0387(3) Uani 1 1 d . . . . .
O110 O 0.3519(3) 0.5595(2) 0.5370(3) 0.0515(11) Uani 1 1 d . . . . .
O19 O 0.1488(4) 0.5761(3) 0.5909(3) 0.0545(13) Uani 1 1 d . . . . .
O210 O 0.7432(4) 0.8687(3) 0.5852(3) 0.0727(16) Uani 1 1 d . . . . .
N11 N 0.2263(4) 0.8037(3) 0.5190(4) 0.0431(11) Uani 1 1 d . . . . .
N21 N 0.4092(5) 0.7681(3) 0.6541(3) 0.0438(15) Uani 1 1 d . . . . .
N17 N 0.2616(4) 0.6806(2) 0.5192(4) 0.0373(11) Uani 1 1 d . . . . .
N27 N 0.5181(4) 0.8494(3) 0.5819(3) 0.0385(12) Uani 1 1 d . . . . .
O29 O 0.6114(5) 0.9743(3) 0.6139(3) 0.0653(15) Uani 1 1 d . . . . .
N31 N 0.5632(4) 0.6889(3) 0.5215(5) 0.0547(13) Uani 1 1 d . . . . .
N15 N 0.0562(4) 0.7213(3) 0.5198(4) 0.0445(11) Uani 1 1 d . . . . .
N25 N 0.5377(5) 0.8489(4) 0.7300(3) 0.0555(16) Uani 1 1 d . . . . .
C16 C 0.1742(5) 0.7348(3) 0.5191(4) 0.0373(13) Uani 1 1 d . . . . .
C111 C 0.1770(5) 0.5640(3) 0.4321(4) 0.0342(14) Uani 1 1 d . . . . .
C26 C 0.4921(6) 0.8239(4) 0.6586(4) 0.0404(15) Uani 1 1 d . . . . .
C216 C 0.5223(6) 0.9621(4) 0.4309(4) 0.0477(17) Uani 1 1 d . . . . .
H216 H 0.4583 0.9746 0.4653 0.057 Uiso 1 1 calc R U . . .
C116 C 0.2384(5) 0.5825(4) 0.3594(4) 0.0440(16) Uani 1 1 d . . . . .
H116 H 0.3068 0.6121 0.3625 0.053 Uiso 1 1 calc R U . . .
N312 N 0.4574(7) 0.7644(4) 0.3991(4) 0.069(2) Uani 1 1 d . . . . .
C112 C 0.0764(6) 0.5206(4) 0.4257(4) 0.0481(17) Uani 1 1 d . . . . .
H112 H 0.0351 0.5072 0.4737 0.058 Uiso 1 1 calc R U . . .
N117 N 0.0568(7) 0.4920(5) 0.1995(4) 0.082(2) Uani 1 1 d D . . . .
H171 H -0.017(4) 0.480(6) 0.202(6) 0.123 Uiso 1 1 d D U . . .
H172 H 0.098(7) 0.507(6) 0.158(4) 0.123 Uiso 1 1 d D U . . .
C115 C 0.1994(6) 0.5575(4) 0.2833(4) 0.0472(17) Uani 1 1 d . . . . .
H115 H 0.2429 0.5693 0.2357 0.057 Uiso 1 1 calc R U . . .
C114 C 0.0958(6) 0.5149(4) 0.2767(4) 0.0521(18) Uani 1 1 d . . . . .
C14 C -0.0119(5) 0.7823(4) 0.5234(5) 0.0504(15) Uani 1 1 d . . . . .
H14 H -0.0946 0.7758 0.5229 0.06 Uiso 1 1 calc R U . . .
C12 C 0.1535(6) 0.8627(3) 0.5242(5) 0.0563(16) Uani 1 1 d . . . . .
H12 H 0.1859 0.9107 0.5253 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4967(8) 0.8153(5) 0.7976(5) 0.073(2) Uani 1 1 d . . . . .
H24 H 0.5263 0.8321 0.8483 0.087 Uiso 1 1 calc R U . . .
C212 C 0.7143(6) 0.9063(4) 0.4112(4) 0.0529(18) Uani 1 1 d . . . . .
H212 H 0.7801 0.8807 0.4325 0.063 Uiso 1 1 calc R U . . .
C113 C 0.0350(6) 0.4964(5) 0.3494(5) 0.063(2) Uani 1 1 d . . . . .
H113 H -0.0341 0.4675 0.3466 0.076 Uiso 1 1 calc R U . . .
C211 C 0.6200(6) 0.9244(4) 0.4634(4) 0.0417(17) Uani 1 1 d . . . . .
C22 C 0.3700(7) 0.7374(5) 0.7240(4) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.3108 0.7008 0.7219 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0311(6) 0.8538(4) 0.5279(5) 0.0569(17) Uani 1 1 d . . . . .
H13 H -0.0201 0.8947 0.5332 0.068 Uiso 1 1 calc R U . . .
C214 C 0.6137(7) 0.9629(5) 0.2948(4) 0.062(2) Uani 1 1 d . . . . .
N217 N 0.6094(8) 0.9812(6) 0.2127(4) 0.103(3) Uani 1 1 d D . . . .
H271 H 0.671(6) 0.966(6) 0.185(5) 0.155 Uiso 1 1 d D U . . .
H272 H 0.548(6) 1.000(7) 0.189(6) 0.155 Uiso 1 1 d D U . . .
C23 C 0.4161(8) 0.7591(5) 0.7998(5) 0.076(3) Uani 1 1 d . . . . .
H23 H 0.393 0.7364 0.8493 0.092 Uiso 1 1 calc R U . . .
C213 C 0.7120(7) 0.9256(4) 0.3282(4) 0.063(2) Uani 1 1 d . . . . .
H213 H 0.7767 0.9137 0.2943 0.075 Uiso 1 1 calc R U . . .
C215 C 0.5190(7) 0.9813(4) 0.3472(4) 0.061(2) Uani 1 1 d . . . . .
H215 H 0.4529 1.0068 0.3261 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6143(7) 0.6519(5) 0.5848(7) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.5722 0.6485 0.6346 0.089 Uiso 1 1 calc R U . . .
C314 C 0.6219(9) 0.6920(5) 0.4500(7) 0.078(3) Uani 1 1 d . . . . .
C33 C 0.7274(10) 0.6179(6) 0.5804(10) 0.109(4) Uani 1 1 d . . . . .
H33 H 0.7605 0.5935 0.626 0.131 Uiso 1 1 calc R U . . .
C34 C 0.7854(11) 0.6221(7) 0.5083(12) 0.119(5) Uani 1 1 d . . . . .
H34 H 0.8614 0.6009 0.5046 0.143 Uiso 1 1 calc R U . . .
C313 C 0.5673(9) 0.7295(6) 0.3842(5) 0.079(3) Uani 1 1 d . . . . .
C35 C 0.7370(10) 0.6572(7) 0.4371(10) 0.101(4) Uani 1 1 d . . . . .
C38 C 0.6207(13) 0.7317(9) 0.3057(8) 0.132(5) Uani 1 1 d . . . . .
C37 C 0.7359(17) 0.6980(10) 0.2966(9) 0.150(7) Uani 1 1 d . . . . .
H37 H 0.7744 0.7001 0.2453 0.18 Uiso 1 1 calc R U . . .
C311 C 0.4022(10) 0.7989(7) 0.3395(5) 0.102(4) Uani 1 1 d . . . . .
H311 H 0.3292 0.8216 0.3512 0.122 Uiso 1 1 calc R U . . .
C39 C 0.561(2) 0.7721(13) 0.2440(8) 0.182(11) Uani 1 1 d . . . . .
H39 H 0.5979 0.7781 0.1927 0.219 Uiso 1 1 calc R U . . .
C310 C 0.4485(19) 0.8038(13) 0.2559(7) 0.171(9) Uani 1 1 d . . . . .
H310 H 0.406 0.8265 0.213 0.205 Uiso 1 1 calc R U . . .
C36 C 0.7915(13) 0.6623(9) 0.3622(12) 0.156(7) Uani 1 1 d . . . . .
H36 H 0.8672 0.6415 0.3549 0.187 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co N21 2.096(5) . ?
Co N312 2.100(7) . ?
Co N17 2.107(4) . ?
Co N31 2.112(5) . ?
Co N11 2.193(5) . ?
Co N27 2.277(5) . ?
S28 O29 1.439(5) . ?
S28 O210 1.449(5) . ?
S28 N27 1.604(5) . ?
S28 C211 1.746(6) . ?
S18 O19 1.431(4) . ?
S18 O110 1.444(4) . ?
S18 N17 1.596(4) . ?
S18 C111 1.749(6) . ?
N11 C12 1.333(7) . ?
N11 C16 1.360(7) . ?
N21 C22 1.325(8) . ?
N21 C26 1.362(8) . ?
N17 C16 1.373(6) . ?
N27 C26 1.347(7) . ?
N31 C314 1.324(11) . ?
N31 C32 1.342(11) . ?
N15 C14 1.329(7) . ?
N15 C16 1.340(7) . ?
N25 C24 1.322(9) . ?
N25 C26 1.333(7) . ?
C111 C112 1.366(8) . ?
C111 C116 1.395(8) . ?
C216 C215 1.389(9) . ?
C216 C211 1.384(9) . ?
C216 H216 0.93 . ?
C116 C115 1.373(8) . ?
C116 H116 0.93 . ?
N312 C311 1.295(11) . ?
N312 C313 1.397(11) . ?
C112 C113 1.381(9) . ?
C112 H112 0.93 . ?
N117 C114 1.376(9) . ?
N117 H171 0.85(3) . ?
N117 H172 0.85(3) . ?
C115 C114 1.389(9) . ?
C115 H115 0.93 . ?
C114 C113 1.392(9) . ?
C14 C13 1.366(8) . ?
C14 H14 0.93 . ?
C12 C13 1.377(8) . ?
C12 H12 0.93 . ?
C24 C23 1.349(11) . ?
C24 H24 0.93 . ?
C212 C213 1.380(9) . ?
C212 C211 1.383(8) . ?
C212 H212 0.93 . ?
C113 H113 0.93 . ?
C22 C23 1.378(10) . ?
C22 H22 0.93 . ?
C13 H13 0.93 . ?
C214 N217 1.361(9) . ?
C214 C213 1.390(9) . ?
C214 C215 1.392(9) . ?
N217 H271 0.86(3) . ?
N217 H272 0.86(3) . ?
C23 H23 0.93 . ?
C213 H213 0.93 . ?
C215 H215 0.93 . ?
C32 C33 1.402(12) . ?
C32 H32 0.93 . ?
C314 C313 1.391(13) . ?
C314 C35 1.443(13) . ?
C33 C34 1.330(16) . ?
C33 H33 0.93 . ?
C34 C35 1.413(17) . ?
C34 H34 0.93 . ?
C313 C38 1.397(12) . ?
C35 C36 1.352(18) . ?
C38 C39 1.40(2) . ?
C38 C37 1.43(2) . ?
C37 C36 1.38(2) . ?
C37 H37 0.93 . ?
C311 C310 1.444(15) . ?
C311 H311 0.93 . ?
C39 C310 1.39(3) . ?
C39 H39 0.93 . ?
C310 H310 0.93 . ?
C36 H36 0.93 . ?

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
N21 Co N312 160.8(2) . . ?
N21 Co N17 96.7(2) . . ?
N312 Co N17 102.3(3) . . ?
N21 Co N31 94.2(3) . . ?
N312 Co N31 78.4(3) . . ?
N17 Co N31 106.01(17) . . ?
N21 Co N11 90.6(2) . . ?
N312 Co N11 100.2(3) . . ?
N17 Co N11 62.51(17) . . ?
N31 Co N11 168.07(19) . . ?
N21 Co N27 60.88(19) . . ?
N312 Co N27 100.9(2) . . ?
N17 Co N27 154.58(19) . . ?
N31 Co N27 88.58(19) . . ?
N11 Co N27 103.29(19) . . ?
O29 S28 O210 114.9(3) . . ?
O29 S28 N27 111.3(3) . . ?
O210 S28 N27 112.3(3) . . ?
O29 S28 C211 107.9(3) . . ?
O210 S28 C211 108.2(3) . . ?
N27 S28 C211 101.3(3) . . ?
O19 S18 O110 116.5(3) . . ?
O19 S18 N17 113.3(3) . . ?
O110 S18 N17 104.3(2) . . ?
O19 S18 C111 108.2(3) . . ?
O110 S18 C111 107.5(3) . . ?
N17 S18 C111 106.5(3) . . ?
C12 N11 C16 117.0(5) . . ?
C12 N11 Co 150.1(4) . . ?
C16 N11 Co 92.3(3) . . ?
C22 N21 C26 118.8(6) . . ?
C22 N21 Co 142.8(5) . . ?
C26 N21 Co 97.9(4) . . ?
C16 N17 S18 123.9(4) . . ?
C16 N17 Co 95.7(3) . . ?
S18 N17 Co 139.7(3) . . ?
C26 N27 S28 119.3(4) . . ?
C26 N27 Co 90.3(4) . . ?
S28 N27 Co 145.8(3) . . ?
C314 N31 C32 118.0(7) . . ?
C314 N31 Co 113.9(7) . . ?
C32 N31 Co 127.7(6) . . ?
C14 N15 C16 114.5(5) . . ?
C24 N25 C26 115.2(6) . . ?
N15 C16 N11 125.7(5) . . ?
N15 C16 N17 124.8(5) . . ?
N11 C16 N17 109.5(5) . . ?
C112 C111 C116 118.3(5) . . ?
C112 C111 S18 122.6(5) . . ?
C116 C111 S18 119.0(5) . . ?
N25 C26 N27 126.5(6) . . ?
N25 C26 N21 123.3(6) . . ?
N27 C26 N21 110.2(5) . . ?
C215 C216 C211 120.5(6) . . ?
C215 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C115 C116 C111 121.0(6) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C311 N312 C313 120.2(8) . . ?
C311 N312 Co 128.2(8) . . ?
C313 N312 Co 111.5(6) . . ?
C111 C112 C113 121.2(6) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 H112 119.4 . . ?
C114 N117 H171 110(6) . . ?
C114 N117 H172 117(6) . . ?
H171 N117 H172 129(7) . . ?
C116 C115 C114 120.7(6) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
N117 C114 C115 119.7(6) . . ?
N117 C114 C113 122.3(7) . . ?
C115 C114 C113 118.1(6) . . ?
N15 C14 C13 124.6(6) . . ?
N15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
N11 C12 C13 121.1(6) . . ?
N11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
N25 C24 C23 126.1(7) . . ?
N25 C24 H24 116.9 . . ?
C23 C24 H24 116.9 . . ?
C213 C212 C211 120.9(6) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C112 C113 C114 120.7(6) . . ?
C112 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C212 C211 C216 118.9(6) . . ?
C212 C211 S28 120.1(5) . . ?
C216 C211 S28 120.9(5) . . ?
N21 C22 C23 120.7(7) . . ?
N21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C14 C13 C12 117.0(6) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
N217 C214 C213 121.2(6) . . ?
N217 C214 C215 120.2(7) . . ?
C213 C214 C215 118.6(6) . . ?
C214 N217 H271 114(6) . . ?
C214 N217 H272 124(7) . . ?
H271 N217 H272 121(7) . . ?
C24 C23 C22 115.8(7) . . ?
C24 C23 H23 122.1 . . ?
C22 C23 H23 122.1 . . ?
C212 C213 C214 120.5(6) . . ?
C212 C213 H213 119.7 . . ?
C214 C213 H213 119.7 . . ?
C216 C215 C214 120.5(6) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
N31 C32 C33 123.9(10) . . ?
N31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
N31 C314 C313 117.6(9) . . ?
N31 C314 C35 123.2(11) . . ?
C313 C314 C35 119.2(11) . . ?
C34 C33 C32 117.3(14) . . ?
C34 C33 H33 121.4 . . ?
C32 C33 H33 121.4 . . ?
C33 C34 C35 123.1(13) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C314 C313 N312 117.9(7) . . ?
C314 C313 C38 121.0(12) . . ?
N312 C313 C38 121.1(12) . . ?
C36 C35 C34 125.5(15) . . ?
C36 C35 C314 119.9(16) . . ?
C34 C35 C314 114.5(11) . . ?
C39 C38 C313 116.9(15) . . ?
C39 C38 C37 125.1(13) . . ?
C313 C38 C37 117.7(15) . . ?
C36 C37 C38 121.4(12) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
N312 C311 C310 123.3(14) . . ?
N312 C311 H311 118.4 . . ?
C310 C311 H311 118.4 . . ?
C38 C39 C310 123.0(14) . . ?
C38 C39 H39 118.5 . . ?
C310 C39 H39 118.5 . . ?
C39 C310 C311 115.2(16) . . ?
C39 C310 H310 122.4 . . ?
C311 C310 H310 122.4 . . ?
C35 C36 C37 120.7(15) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?

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
O19 S18 N17 C16 -44.3(7) . . . . ?
O110 S18 N17 C16 -172.0(6) . . . . ?
C111 S18 N17 C16 74.5(6) . . . . ?
O19 S18 N17 Co 122.9(5) . . . . ?
O110 S18 N17 Co -4.8(6) . . . . ?
C111 S18 N17 Co -118.3(5) . . . . ?
O29 S28 N27 C26 -62.8(5) . . . . ?
O210 S28 N27 C26 67.6(5) . . . . ?
C211 S28 N27 C26 -177.3(5) . . . . ?
O29 S28 N27 Co 150.3(5) . . . . ?
O210 S28 N27 Co -79.4(5) . . . . ?
C211 S28 N27 Co 35.8(6) . . . . ?
C14 N15 C16 N11 -2.3(12) . . . . ?
C14 N15 C16 N17 177.0(7) . . . . ?
C12 N11 C16 N15 3.5(12) . . . . ?
Co N11 C16 N15 177.1(7) . . . . ?
C12 N11 C16 N17 -175.8(7) . . . . ?
Co N11 C16 N17 -2.3(6) . . . . ?
S18 N17 C16 N15 -5.3(11) . . . . ?
Co N17 C16 N15 -177.0(7) . . . . ?
S18 N17 C16 N11 174.1(5) . . . . ?
Co N17 C16 N11 2.4(6) . . . . ?
O19 S18 C111 C112 -10.6(6) . . . . ?
O110 S18 C111 C112 116.0(6) . . . . ?
N17 S18 C111 C112 -132.7(5) . . . . ?
O19 S18 C111 C116 172.5(5) . . . . ?
O110 S18 C111 C116 -60.9(6) . . . . ?
N17 S18 C111 C116 50.5(6) . . . . ?
C24 N25 C26 N27 179.1(7) . . . . ?
C24 N25 C26 N21 0.2(10) . . . . ?
S28 N27 C26 N25 11.4(9) . . . . ?
Co N27 C26 N25 173.5(6) . . . . ?
S28 N27 C26 N21 -169.5(4) . . . . ?
Co N27 C26 N21 -7.4(5) . . . . ?
C22 N21 C26 N25 0.9(10) . . . . ?
Co N21 C26 N25 -172.8(6) . . . . ?
C22 N21 C26 N27 -178.2(6) . . . . ?
Co N21 C26 N27 8.1(6) . . . . ?
C112 C111 C116 C115 -0.3(9) . . . . ?
S18 C111 C116 C115 176.7(5) . . . . ?
C116 C111 C112 C113 -0.9(10) . . . . ?
S18 C111 C112 C113 -177.8(6) . . . . ?
C111 C116 C115 C114 1.8(10) . . . . ?
C116 C115 C114 N117 178.4(7) . . . . ?
C116 C115 C114 C113 -1.9(10) . . . . ?
C16 N15 C14 C13 -1.3(12) . . . . ?
C16 N11 C12 C13 -1.2(12) . . . . ?
Co N11 C12 C13 -168.2(8) . . . . ?
C26 N25 C24 C23 0.7(14) . . . . ?
C111 C112 C113 C114 0.8(11) . . . . ?
N117 C114 C113 C112 -179.7(8) . . . . ?
C115 C114 C113 C112 0.7(11) . . . . ?
C213 C212 C211 C216 0.4(11) . . . . ?
C213 C212 C211 S28 -175.6(6) . . . . ?
C215 C216 C211 C212 0.0(11) . . . . ?
C215 C216 C211 S28 175.9(6) . . . . ?
O29 S28 C211 C212 123.4(6) . . . . ?
O210 S28 C211 C212 -1.4(7) . . . . ?
N27 S28 C211 C212 -119.7(6) . . . . ?
O29 S28 C211 C216 -52.5(7) . . . . ?
O210 S28 C211 C216 -177.4(6) . . . . ?
N27 S28 C211 C216 64.4(6) . . . . ?
C26 N21 C22 C23 -2.8(11) . . . . ?
Co N21 C22 C23 166.8(7) . . . . ?
N15 C14 C13 C12 3.3(13) . . . . ?
N11 C12 C13 C14 -1.9(13) . . . . ?
N25 C24 C23 C22 -2.5(15) . . . . ?
N21 C22 C23 C24 3.5(13) . . . . ?
C211 C212 C213 C214 -1.0(12) . . . . ?
N217 C214 C213 C212 -178.9(9) . . . . ?
C215 C214 C213 C212 1.2(13) . . . . ?
C211 C216 C215 C214 0.2(12) . . . . ?
N217 C214 C215 C216 179.3(8) . . . . ?
C213 C214 C215 C216 -0.8(13) . . . . ?
C314 N31 C32 C33 1.7(12) . . . . ?
Co N31 C32 C33 -170.2(6) . . . . ?
C32 N31 C314 C313 178.9(7) . . . . ?
Co N31 C314 C313 -8.1(9) . . . . ?
C32 N31 C314 C35 0.4(12) . . . . ?
Co N31 C314 C35 173.3(7) . . . . ?
N31 C32 C33 C34 -1.2(15) . . . . ?
C32 C33 C34 C35 -1.5(18) . . . . ?
N31 C314 C313 N312 3.1(11) . . . . ?
C35 C314 C313 N312 -178.3(8) . . . . ?
N31 C314 C313 C38 -176.6(8) . . . . ?
C35 C314 C313 C38 2.0(13) . . . . ?
C311 N312 C313 C314 -178.9(8) . . . . ?
Co N312 C313 C314 3.5(9) . . . . ?
C311 N312 C313 C38 0.8(13) . . . . ?
Co N312 C313 C38 -176.8(8) . . . . ?
C33 C34 C35 C36 -179.3(13) . . . . ?
C33 C34 C35 C314 3.3(17) . . . . ?
N31 C314 C35 C36 179.7(10) . . . . ?
C313 C314 C35 C36 1.1(15) . . . . ?
N31 C314 C35 C34 -2.7(13) . . . . ?
C313 C314 C35 C34 178.7(9) . . . . ?
C314 C313 C38 C39 -178.5(11) . . . . ?
N312 C313 C38 C39 1.8(16) . . . . ?
C314 C313 C38 C37 -3.4(16) . . . . ?
N312 C313 C38 C37 176.9(10) . . . . ?
C39 C38 C37 C36 176.5(16) . . . . ?
C313 C38 C37 C36 2(2) . . . . ?
C313 N312 C311 C310 0.0(16) . . . . ?
Co N312 C311 C310 177.2(10) . . . . ?
C313 C38 C39 C310 -6(3) . . . . ?
C37 C38 C39 C310 179.8(18) . . . . ?
C38 C39 C310 C311 6(3) . . . . ?
N312 C311 C310 C39 -3(2) . . . . ?
C34 C35 C36 C37 -180.0(13) . . . . ?
C314 C35 C36 C37 -3(2) . . . . ?
C38 C37 C36 C35 1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C112 H112 O110 0.93 2.58 3.395(7) 147.2 3_465
C115 H115 O19 0.93 2.63 3.543(7) 168.5 4_554
C14 H14 O210 0.93 2.65 3.293(8) 126.6 1_455
C12 H12 O29 0.93 2.63 3.283(8) 127.3 3_475
C213 H213 N25 0.93 2.59 3.490(9) 163.5 4_654
C112 H112 O110 0.93 2.58 3.395(7) 147.2 3_465
N117 H171 O19 0.85(3) 2.52(8) 3.130(8) 130(8) 2_564
N117 H172 O110 0.85(3) 2.23(4) 3.054(8) 162(9) 4_554
C115 H115 O19 0.93 2.63 3.543(7) 168.5 4_554
C14 H14 O210 0.93 2.65 3.293(8) 126.6 1_455
C12 H12 O29 0.93 2.63 3.283(8) 127.3 3_475
C213 H213 N25 0.93 2.59 3.490(9) 163.5 4_654



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 2309444'
loop_
_audit_author_name
_audit_author_address
'Andoni Zabala-Lekuona'
;Euskal Herriko Unibertsitatea UPV EHU
Spain
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 Cl N6 Ni O2 S'
_chemical_formula_sum            'C28 H21 Cl N6 Ni O2 S'
_chemical_formula_weight         599.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cu2Dy1C20H20N2O4Cl2
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1866(3)
_cell_length_b                   28.6498(10)
_cell_length_c                   10.0473(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.955(4)
_cell_angle_gamma                90
_cell_volume                     2604.58(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10388
_cell_measurement_temperature    232(80)
_cell_measurement_theta_max      29.7310
_cell_measurement_theta_min      2.1790
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      232(80)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  66.00   0.50   50.00    --   15.42-140.00 169.00   74
  2  ω     20.00  46.00   0.50   50.00    --   15.42-130.00 -16.00   52
  3  ω    -22.00  21.00   0.50   50.00    --  -14.80 -99.00-120.00   86
  4  ω    -62.00  39.00   0.50   50.00    --   15.42 -57.00 150.00  202
  5  ω     15.00  40.00   0.50   50.00    --   15.42 -99.00-180.00   50
  6  ω    -42.00  42.00   0.50   50.00    --   15.42 -57.00-120.00  168
  7  ω     -4.00  54.00   0.50   50.00    --  -14.80  57.00 -30.00  116
  8  ω    -89.00 -49.00   0.50   50.00    --  -14.80 -57.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094584000
_diffrn_orient_matrix_UB_12      -0.0233381000
_diffrn_orient_matrix_UB_13      0.0204416000
_diffrn_orient_matrix_UB_21      0.0337377000
_diffrn_orient_matrix_UB_22      -0.0082099000
_diffrn_orient_matrix_UB_23      -0.0539474000
_diffrn_orient_matrix_UB_31      0.0701132000
_diffrn_orient_matrix_UB_32      0.0007943000
_diffrn_orient_matrix_UB_33      0.0425684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4382
_reflns_number_total             6403
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.0974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N117(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C115(H115), C14(H14), C113(H113), C116(H116), C15(H15), C39(H39),
 C33(H33), C24(H24), C30(H30), C16(H16), C34(H34), C27(H27), C25(H25), C29(H29),
  C26(H26), C38(H38), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.73300(3) 0.59176(2) 0.66402(3) 0.02264(10) Uani 1 1 d . . . . .
S18 S 0.54145(6) 0.63345(2) 0.91547(7) 0.02298(15) Uani 1 1 d . . . . .
Cl03 Cl 0.83771(7) 0.58491(2) 0.47531(7) 0.02886(16) Uani 1 1 d . . . . .
O110 O 0.59390(18) 0.63018(6) 1.05881(18) 0.0285(4) Uani 1 1 d . . . . .
O19 O 0.42913(18) 0.60110(6) 0.85677(19) 0.0293(4) Uani 1 1 d . . . . .
N21 N 0.5237(2) 0.57842(7) 0.5798(2) 0.0236(5) Uani 1 1 d . . . . .
N17 N 0.6744(2) 0.62681(7) 0.8306(2) 0.0217(5) Uani 1 1 d . . . . .
N22 N 0.7206(2) 0.52574(7) 0.7256(2) 0.0234(5) Uani 1 1 d . . . . .
N11 N 0.8974(2) 0.63315(7) 0.7775(2) 0.0247(5) Uani 1 1 d . . . . .
N13 N 0.8446(2) 0.68066(8) 0.9602(2) 0.0250(5) Uani 1 1 d . . . . .
N117 N 0.2965(2) 0.82155(8) 0.7806(3) 0.0367(6) Uani 1 1 d . . . . .
H11A H 0.256887 0.836022 0.706825 0.044 Uiso 1 1 d R U . . .
H11B H 0.290357 0.839172 0.850135 0.044 Uiso 1 1 d R U . . .
C12 C 0.8077(3) 0.64870(9) 0.8629(3) 0.0214(5) Uani 1 1 d . . . . .
C111 C 0.4717(2) 0.68994(9) 0.8800(3) 0.0217(5) Uani 1 1 d . . . . .
C40 C 0.4308(3) 0.60931(10) 0.5030(3) 0.0254(6) Uani 1 1 d . . . . .
C114 C 0.3533(3) 0.77865(9) 0.8152(3) 0.0262(6) Uani 1 1 d . . . . .
C112 C 0.4005(3) 0.69982(9) 0.7494(3) 0.0249(6) Uani 1 1 d . . . . .
H112 H 0.392336 0.676540 0.682597 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4706(3) 0.53961(10) 0.6257(3) 0.0265(6) Uani 1 1 d . . . . .
C23 C 0.8357(3) 0.49792(9) 0.7862(3) 0.0252(6) Uani 1 1 d . . . . .
C31 C 0.5825(3) 0.50906(9) 0.7070(3) 0.0260(6) Uani 1 1 d . . . . .
C35 C 0.2757(3) 0.60117(10) 0.4771(3) 0.0304(7) Uani 1 1 d . . . . .
C28 C 0.8085(3) 0.45277(10) 0.8350(3) 0.0310(6) Uani 1 1 d . . . . .
C115 C 0.4227(3) 0.76789(9) 0.9472(3) 0.0281(6) Uani 1 1 d . . . . .
H115 H 0.428958 0.790779 1.014952 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9822(3) 0.69706(9) 0.9720(3) 0.0282(6) Uani 1 1 d . . . . .
H14 H 1.013695 0.719139 1.040109 0.034 Uiso 1 1 calc R U . . .
C113 C 0.3422(3) 0.74323(9) 0.7172(3) 0.0264(6) Uani 1 1 d . . . . .
H113 H 0.294089 0.749378 0.628571 0.032 Uiso 1 1 calc R U . . .
C116 C 0.4819(3) 0.72433(9) 0.9789(3) 0.0256(6) Uani 1 1 d . . . . .
H116 H 0.529153 0.717802 1.067591 0.031 Uiso 1 1 calc R U . . .
C15 C 1.0811(3) 0.68363(10) 0.8904(3) 0.0318(7) Uani 1 1 d . . . . .
H15 H 1.176923 0.696232 0.901222 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4893(3) 0.64895(10) 0.4494(3) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.592062 0.653826 0.465157 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3187(3) 0.52851(10) 0.5965(3) 0.0313(7) Uani 1 1 d . . . . .
H33 H 0.283637 0.500149 0.625856 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9818(3) 0.51379(10) 0.7959(3) 0.0291(6) Uani 1 1 d . . . . .
H24 H 1.000490 0.543850 0.765267 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5491(3) 0.46537(10) 0.7576(3) 0.0343(7) Uani 1 1 d . . . . .
H30 H 0.450650 0.454981 0.746345 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0328(3) 0.65086(10) 0.7924(3) 0.0309(7) Uani 1 1 d . . . . .
H16 H 1.097065 0.640821 0.734807 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2236(3) 0.55969(11) 0.5249(3) 0.0362(7) Uani 1 1 d . . . . .
H34 H 0.121820 0.553171 0.507416 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9301(4) 0.42480(11) 0.8894(3) 0.0408(8) Uani 1 1 d . . . . .
H27 H 0.913916 0.394768 0.921629 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0965(3) 0.48564(10) 0.8496(3) 0.0357(7) Uani 1 1 d . . . . .
H25 H 1.194185 0.496357 0.855828 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6600(3) 0.43831(10) 0.8229(3) 0.0374(7) Uani 1 1 d . . . . .
H29 H 0.637747 0.409681 0.860530 0.045 Uiso 1 1 calc R U . . .
C26 C 1.0698(4) 0.44052(11) 0.8961(3) 0.0419(8) Uani 1 1 d . . . . .
H26 H 1.149790 0.421233 0.931917 0.050 Uiso 1 1 calc R U . . .
C38 C 0.3985(3) 0.68038(11) 0.3749(3) 0.0358(7) Uani 1 1 d . . . . .
H38 H 0.438687 0.706359 0.337013 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1843(3) 0.63559(11) 0.4026(3) 0.0380(7) Uani 1 1 d . . . . .
H36 H 0.081215 0.631612 0.386600 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2434(3) 0.67395(12) 0.3544(3) 0.0417(8) Uani 1 1 d . . . . .
H37 H 0.180852 0.696569 0.306800 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 Cl03 2.2780(7) . ?
Ni01 N21 1.999(2) . ?
Ni01 N17 2.101(2) . ?
Ni01 N22 1.999(2) . ?
Ni01 N11 2.095(2) . ?
S18 O110 1.4405(19) . ?
S18 O19 1.4355(18) . ?
S18 N17 1.617(2) . ?
S18 C111 1.755(3) . ?
N21 C40 1.371(3) . ?
N21 C32 1.328(3) . ?
N17 C12 1.364(3) . ?
N22 C23 1.380(3) . ?
N22 C31 1.338(3) . ?
N11 C12 1.364(3) . ?
N11 C16 1.328(3) . ?
N13 C12 1.339(3) . ?
N13 C14 1.335(3) . ?
N117 H11A 0.8718 . ?
N117 H11B 0.8717 . ?
N117 C114 1.357(3) . ?
C111 C112 1.390(4) . ?
C111 C116 1.391(3) . ?
C40 C35 1.423(3) . ?
C40 C39 1.403(4) . ?
C114 C115 1.403(4) . ?
C114 C113 1.405(4) . ?
C112 H112 0.9400 . ?
C112 C113 1.371(4) . ?
C32 C31 1.483(4) . ?
C32 C33 1.412(3) . ?
C23 C28 1.421(4) . ?
C23 C24 1.404(4) . ?
C31 C30 1.405(4) . ?
C35 C34 1.396(4) . ?
C35 C36 1.421(4) . ?
C28 C27 1.406(4) . ?
C28 C29 1.411(4) . ?
C115 H115 0.9400 . ?
C115 C116 1.376(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.380(4) . ?
C113 H113 0.9400 . ?
C116 H116 0.9400 . ?
C15 H15 0.9400 . ?
C15 C16 1.378(4) . ?
C39 H39 0.9400 . ?
C39 C38 1.361(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.364(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.362(4) . ?
C30 H30 0.9400 . ?
C30 C29 1.356(4) . ?
C16 H16 0.9400 . ?
C34 H34 0.9400 . ?
C27 H27 0.9400 . ?
C27 C26 1.351(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.410(4) . ?
C29 H29 0.9400 . ?
C26 H26 0.9400 . ?
C38 H38 0.9400 . ?
C38 C37 1.416(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.352(4) . ?
C37 H37 0.9400 . ?

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
N21 Ni01 Cl03 98.33(6) . . ?
N21 Ni01 N17 93.92(8) . . ?
N21 Ni01 N22 81.25(9) . . ?
N21 Ni01 N11 152.67(8) . . ?
N17 Ni01 Cl03 155.20(6) . . ?
N22 Ni01 Cl03 103.35(6) . . ?
N22 Ni01 N17 99.76(8) . . ?
N22 Ni01 N11 116.20(9) . . ?
N11 Ni01 Cl03 97.66(6) . . ?
N11 Ni01 N17 63.63(8) . . ?
O110 S18 N17 111.52(11) . . ?
O110 S18 C111 108.09(12) . . ?
O19 S18 O110 117.47(11) . . ?
O19 S18 N17 105.21(11) . . ?
O19 S18 C111 107.49(11) . . ?
N17 S18 C111 106.49(11) . . ?
C40 N21 Ni01 125.09(18) . . ?
C32 N21 Ni01 113.41(17) . . ?
C32 N21 C40 120.3(2) . . ?
S18 N17 Ni01 142.88(12) . . ?
C12 N17 Ni01 93.79(15) . . ?
C12 N17 S18 123.32(18) . . ?
C23 N22 Ni01 127.06(17) . . ?
C31 N22 Ni01 113.47(17) . . ?
C31 N22 C23 119.4(2) . . ?
C12 N11 Ni01 94.04(15) . . ?
C16 N11 Ni01 148.27(19) . . ?
C16 N11 C12 117.4(2) . . ?
C14 N13 C12 115.0(2) . . ?
H11A N117 H11B 109.3 . . ?
C114 N117 H11A 137.2 . . ?
C114 N117 H11B 113.2 . . ?
N17 C12 N11 108.4(2) . . ?
N13 C12 N17 126.3(2) . . ?
N13 C12 N11 125.3(2) . . ?
C112 C111 S18 118.4(2) . . ?
C112 C111 C116 119.5(2) . . ?
C116 C111 S18 122.1(2) . . ?
N21 C40 C35 120.3(3) . . ?
N21 C40 C39 119.7(2) . . ?
C39 C40 C35 120.1(2) . . ?
N117 C114 C115 122.2(3) . . ?
N117 C114 C113 119.8(3) . . ?
C115 C114 C113 118.0(2) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 C111 120.6(2) . . ?
C113 C112 H112 119.7 . . ?
N21 C32 C31 115.1(2) . . ?
N21 C32 C33 121.7(3) . . ?
C33 C32 C31 123.2(3) . . ?
N22 C23 C28 120.7(2) . . ?
N22 C23 C24 119.6(2) . . ?
C24 C23 C28 119.6(2) . . ?
N22 C31 C32 114.6(2) . . ?
N22 C31 C30 121.9(3) . . ?
C30 C31 C32 123.5(2) . . ?
C34 C35 C40 117.9(3) . . ?
C34 C35 C36 124.4(3) . . ?
C36 C35 C40 117.6(3) . . ?
C27 C28 C23 118.5(3) . . ?
C27 C28 C29 123.9(3) . . ?
C29 C28 C23 117.6(3) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 C114 121.0(2) . . ?
C116 C115 H115 119.5 . . ?
N13 C14 H14 118.0 . . ?
N13 C14 C15 124.1(3) . . ?
C15 C14 H14 118.0 . . ?
C114 C113 H113 119.6 . . ?
C112 C113 C114 120.8(3) . . ?
C112 C113 H113 119.6 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.1(2) . . ?
C115 C116 H116 120.0 . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 H15 121.6 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
N11 C16 C15 121.4(2) . . ?
N11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?

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
Ni01 N21 C40 C35 -163.76(19) . . . . ?
Ni01 N21 C40 C39 16.5(3) . . . . ?
Ni01 N21 C32 C31 -12.0(3) . . . . ?
Ni01 N21 C32 C33 168.9(2) . . . . ?
Ni01 N17 C12 N11 -3.7(2) . . . . ?
Ni01 N17 C12 N13 175.2(2) . . . . ?
Ni01 N22 C23 C28 174.65(19) . . . . ?
Ni01 N22 C23 C24 -7.4(3) . . . . ?
Ni01 N22 C31 C32 9.3(3) . . . . ?
Ni01 N22 C31 C30 -172.6(2) . . . . ?
Ni01 N11 C12 N17 3.7(2) . . . . ?
Ni01 N11 C12 N13 -175.2(2) . . . . ?
Ni01 N11 C16 C15 172.0(2) . . . . ?
S18 N17 C12 N11 175.89(17) . . . . ?
S18 N17 C12 N13 -5.2(4) . . . . ?
S18 C111 C112 C113 178.98(19) . . . . ?
S18 C111 C116 C115 -178.58(19) . . . . ?
O110 S18 N17 Ni01 133.40(19) . . . . ?
O110 S18 N17 C12 -45.9(2) . . . . ?
O110 S18 C111 C112 -173.35(18) . . . . ?
O110 S18 C111 C116 4.7(2) . . . . ?
O19 S18 N17 Ni01 5.0(2) . . . . ?
O19 S18 N17 C12 -174.3(2) . . . . ?
O19 S18 C111 C112 -45.6(2) . . . . ?
O19 S18 C111 C116 132.5(2) . . . . ?
N21 C40 C35 C34 -4.0(4) . . . . ?
N21 C40 C35 C36 176.9(2) . . . . ?
N21 C40 C39 C38 -178.9(3) . . . . ?
N21 C32 C31 N22 1.8(3) . . . . ?
N21 C32 C31 C30 -176.3(2) . . . . ?
N21 C32 C33 C34 -3.2(4) . . . . ?
N17 S18 C111 C112 66.7(2) . . . . ?
N17 S18 C111 C116 -115.2(2) . . . . ?
N22 C23 C28 C27 176.7(3) . . . . ?
N22 C23 C28 C29 -2.0(4) . . . . ?
N22 C23 C24 C25 -176.8(3) . . . . ?
N22 C31 C30 C29 -2.6(4) . . . . ?
N13 C14 C15 C16 -0.7(4) . . . . ?
N117 C114 C115 C116 -178.8(2) . . . . ?
N117 C114 C113 C112 179.1(2) . . . . ?
C12 N11 C16 C15 0.1(4) . . . . ?
C12 N13 C14 C15 1.2(4) . . . . ?
C111 S18 N17 Ni01 -108.9(2) . . . . ?
C111 S18 N17 C12 71.8(2) . . . . ?
C111 C112 C113 C114 0.2(4) . . . . ?
C40 N21 C32 C31 179.8(2) . . . . ?
C40 N21 C32 C33 0.6(4) . . . . ?
C40 C35 C34 C33 1.4(4) . . . . ?
C40 C35 C36 C37 2.1(4) . . . . ?
C40 C39 C38 C37 1.9(4) . . . . ?
C114 C115 C116 C111 -0.8(4) . . . . ?
C112 C111 C116 C115 -0.5(4) . . . . ?
C32 N21 C40 C35 3.0(4) . . . . ?
C32 N21 C40 C39 -176.7(2) . . . . ?
C32 C31 C30 C29 175.4(3) . . . . ?
C32 C33 C34 C35 2.1(4) . . . . ?
C23 N22 C31 C32 -172.6(2) . . . . ?
C23 N22 C31 C30 5.5(4) . . . . ?
C23 C28 C27 C26 0.4(4) . . . . ?
C23 C28 C29 C30 5.0(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C31 N22 C23 C28 -3.2(4) . . . . ?
C31 N22 C23 C24 174.8(2) . . . . ?
C31 C32 C33 C34 177.7(3) . . . . ?
C31 C30 C29 C28 -2.8(4) . . . . ?
C35 C40 C39 C38 1.4(4) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C28 C23 C24 C25 1.2(4) . . . . ?
C28 C27 C26 C25 0.7(5) . . . . ?
C115 C114 C113 C112 -1.5(4) . . . . ?
C14 N13 C12 N17 -179.9(2) . . . . ?
C14 N13 C12 N11 -1.1(4) . . . . ?
C14 C15 C16 N11 0.0(4) . . . . ?
C113 C114 C115 C116 1.8(4) . . . . ?
C116 C111 C112 C113 0.8(4) . . . . ?
C39 C40 C35 C34 175.7(3) . . . . ?
C39 C40 C35 C36 -3.3(4) . . . . ?
C39 C38 C37 C36 -3.3(5) . . . . ?
C33 C32 C31 N22 -179.1(2) . . . . ?
C33 C32 C31 C30 2.8(4) . . . . ?
C24 C23 C28 C27 -1.3(4) . . . . ?
C24 C23 C28 C29 -179.9(3) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C16 N11 C12 N17 179.5(2) . . . . ?
C16 N11 C12 N13 0.5(4) . . . . ?
C34 C35 C36 C37 -177.0(3) . . . . ?
C27 C28 C29 C30 -173.6(3) . . . . ?
C29 C28 C27 C26 178.9(3) . . . . ?
C36 C35 C34 C33 -179.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.886
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_preparation       'Magnetic properties'
