# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_compound1_V_5396_NE67_n
_database_code_depnum_ccdc_archive 'CCDC 2415770'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H35 Co N10 O12 S4'
_chemical_formula_weight         794.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   14.9159(12)
_cell_length_b                   18.4135(9)
_cell_length_c                   22.7514(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6248.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1241
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      30.1950

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3991
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         26.234
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1576
_reflns_number_gt                1257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.8169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1576
_refine_ls_number_parameters     182
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.125000 0.625000 0.625000 0.0270(2) Uani 1 4 d S T P . .
N1 N 0.21754(14) 0.70035(10) 0.62480(9) 0.0375(5) Uani 1 1 d . . . . .
H1A H 0.269734 0.680970 0.614160 0.056 Uiso 1 1 calc R U . . .
H1B H 0.222496 0.719225 0.660668 0.056 Uiso 1 1 calc R U . . .
H1C H 0.202468 0.735119 0.599489 0.056 Uiso 1 1 calc R U . . .
N2 N 0.125000 0.625000 0.71149(12) 0.0405(7) Uani 1 2 d S T P . .
H2A H 0.169797 0.652565 0.724530 0.061 Uiso 0.5 1 calc R U P . .
H2B H 0.132071 0.579791 0.724530 0.061 Uiso 0.5 1 calc R U P . .
H2C H 0.073132 0.642644 0.724530 0.061 Uiso 0.5 1 calc R U P . .
S1A S 0.6219(5) 0.3368(3) 0.5067(3) 0.0407(13) Uani 0.5 1 d D . P A 1
O1A O 0.7035(8) 0.3238(9) 0.5385(6) 0.053(3) Uani 0.5 1 d D . P A 1
O2A O 0.6366(10) 0.3646(10) 0.4480(5) 0.052(3) Uani 0.5 1 d D . P A 1
O3A O 0.5630(8) 0.2725(4) 0.5070(5) 0.052(2) Uani 0.5 1 d D . P A 1
C1 C 0.5597(4) 0.4042(3) 0.5450(4) 0.0294(12) Uani 0.5 1 d D . P A 1
C2 C 0.4812(4) 0.3881(3) 0.5747(3) 0.0446(14) Uani 0.5 1 d D . P A 1
H2 H 0.459434 0.340749 0.573598 0.053 Uiso 0.5 1 calc R U P A 1
N3A N 0.4352(4) 0.4386(3) 0.6051(3) 0.0605(14) Uani 0.5 1 d D . P A 1
C3 C 0.4691(8) 0.5068(5) 0.6057(7) 0.0505(19) Uani 0.5 1 d D . P A 1
H3 H 0.440211 0.542168 0.627911 0.061 Uiso 0.5 1 calc R U P A 1
C4 C 0.5430(5) 0.5251(3) 0.5754(3) 0.0460(17) Uani 0.5 1 d D . P A 1
H4 H 0.562783 0.573052 0.575910 0.055 Uiso 0.5 1 calc R U P A 1
C5 C 0.5890(5) 0.4752(4) 0.5444(4) 0.0367(12) Uani 0.5 1 d D . P A 1
H5 H 0.639522 0.488394 0.522941 0.044 Uiso 0.5 1 calc R U P A 1
S1B S 0.6321(5) 0.3498(4) 0.5144(3) 0.0333(8) Uani 0.5 1 d D . P B 2
O1B O 0.7083(10) 0.3331(10) 0.5521(7) 0.062(4) Uani 0.5 1 d D . P B 2
O2B O 0.6596(10) 0.3730(10) 0.4562(5) 0.044(3) Uani 0.5 1 d D . P B 2
O3B O 0.5656(8) 0.2947(4) 0.5152(6) 0.060(2) Uani 0.5 1 d D . P B 2
C6 C 0.5847(5) 0.4288(3) 0.5474(4) 0.0294(12) Uani 0.5 1 d D . P B 2
C10 C 0.6199(5) 0.4963(4) 0.5368(4) 0.0367(12) Uani 0.5 1 d D . P B 2
H10 H 0.668505 0.501468 0.511550 0.044 Uiso 0.5 1 calc R U P B 2
N3B N 0.5844(4) 0.5547(3) 0.5628(2) 0.0476(13) Uani 0.5 1 d D . P B 2
H3B H 0.605636 0.597246 0.555662 0.057 Uiso 0.25 1 calc R U P B 2
C9 C 0.5172(5) 0.5470(3) 0.5993(3) 0.0504(18) Uani 0.5 1 d D . P B 2
H9 H 0.494035 0.588127 0.617422 0.061 Uiso 0.5 1 calc R U P B 2
C8 C 0.4801(8) 0.4821(4) 0.6116(7) 0.0505(19) Uani 0.5 1 d D . P B 2
H8 H 0.432221 0.478542 0.637656 0.061 Uiso 0.5 1 calc R U P B 2
C7 C 0.5144(4) 0.4212(3) 0.5850(3) 0.0390(13) Uani 0.5 1 d D . P B 2
H7 H 0.490137 0.375653 0.592613 0.047 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9571(19) 2_565 ?
Co1 N1 1.9571(19) 4_556 ?
Co1 N1 1.9571(19) 3_566 ?
Co1 N1 1.9571(19) . ?
Co1 N2 1.968(3) 3_566 ?
Co1 N2 1.968(3) . ?
S1A O1A 1.437(9) . ?
S1A O2A 1.445(9) . ?
S1A O3A 1.475(8) . ?
S1A C1 1.778(8) . ?
C1 C5 1.379(6) . ?
C1 C2 1.384(8) . ?
C2 N3A 1.348(7) . ?
N3A C3 1.353(11) . ?
C3 C4 1.344(11) . ?
C4 C5 1.347(10) . ?
S1B O3B 1.418(8) . ?
S1B O2B 1.451(9) . ?
S1B O1B 1.457(9) . ?
S1B C6 1.784(7) . ?
C6 C7 1.361(8) . ?
C6 C10 1.370(6) . ?
C10 N3B 1.338(8) . ?
N3B C9 1.308(9) . ?
C9 C8 1.347(10) . ?
C8 C7 1.372(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 90.30(12) 2_565 4_556 ?
N1 Co1 N1 89.70(12) 2_565 3_566 ?
N1 Co1 N1 179.74(12) 4_556 3_566 ?
N1 Co1 N1 179.74(12) 2_565 . ?
N1 Co1 N1 89.70(12) 4_556 . ?
N1 Co1 N1 90.30(12) 3_566 . ?
N1 Co1 N2 89.87(6) 2_565 3_566 ?
N1 Co1 N2 90.13(6) 4_556 3_566 ?
N1 Co1 N2 90.13(6) 3_566 3_566 ?
N1 Co1 N2 89.87(6) . 3_566 ?
N1 Co1 N2 90.13(6) 2_565 . ?
N1 Co1 N2 89.87(6) 4_556 . ?
N1 Co1 N2 89.87(6) 3_566 . ?
N1 Co1 N2 90.13(6) . . ?
N2 Co1 N2 180.0 3_566 . ?
O1A S1A O2A 113.3(9) . . ?
O1A S1A O3A 111.6(9) . . ?
O2A S1A O3A 112.4(8) . . ?
O1A S1A C1 108.1(7) . . ?
O2A S1A C1 106.6(9) . . ?
O3A S1A C1 104.3(6) . . ?
C5 C1 C2 118.5(6) . . ?
C5 C1 S1A 119.4(6) . . ?
C2 C1 S1A 122.1(5) . . ?
N3A C2 C1 122.2(6) . . ?
C2 N3A C3 117.1(7) . . ?
C4 C3 N3A 122.3(9) . . ?
C3 C4 C5 121.0(7) . . ?
C4 C5 C1 118.7(7) . . ?
O3B S1B O2B 114.9(8) . . ?
O3B S1B O1B 112.8(10) . . ?
O2B S1B O1B 112.3(10) . . ?
O3B S1B C6 107.5(6) . . ?
O2B S1B C6 104.8(8) . . ?
O1B S1B C6 103.5(7) . . ?
C7 C6 C10 119.9(6) . . ?
C7 C6 S1B 119.1(5) . . ?
C10 C6 S1B 121.0(6) . . ?
N3B C10 C6 120.0(6) . . ?
C9 N3B C10 119.7(6) . . ?
N3B C9 C8 123.0(8) . . ?
C9 C8 C7 118.6(9) . . ?
C6 C7 C8 118.8(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O2A^a 0.89 2.16 2.985(17) 154.2 17_666 yes
N1 H1A O2B^b 0.89 2.16 2.929(16) 144.5 17_666 yes
N1 H1B O3A^a 0.89 2.18 3.033(12) 160.6 16_556 yes
N1 H1B O3B^b 0.89 2.26 3.086(13) 154.7 16_556 yes
N1 H1C O1A^a 0.89 2.14 3.012(16) 164.9 13_455 yes
N1 H1C O1B^b 0.89 2.10 2.955(19) 159.7 13_455 yes
N2 H2A O3A^a 0.89 2.26 2.957(9) 134.7 16_556 yes
N2 H2A O2B^b 0.89 2.64 3.216(15) 123.7 23_655 yes
N2 H2A O3B^b 0.89 2.64 3.291(10) 131.1 16_556 yes
N2 H2B O3A^a 0.89 2.19 2.957(9) 144.4 15_456 yes
N2 H2B O3B^b 0.89 2.51 3.291(10) 147.0 15_456 yes
N2 H2C O1A^a 0.89 2.38 3.240(17) 161.6 28_465 yes
N2 H2C S1B^b 0.89 2.99 3.846(8) 161.0 28_465 yes
N2 H2C O1B^b 0.89 2.50 3.32(2) 153.7 28_465 yes
N2 H2C O2B^b 0.89 2.49 3.216(15) 138.8 28_465 yes
C2^a H2^a N3A^a 0.93 2.34 2.938(9) 122.1 14 yes
N3B^b H3B^b N3B^b 0.86 2.02 2.857(11) 163.8 2_665 yes

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_V_5041_NE73
_database_code_depnum_ccdc_archive 'CCDC 2415775'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H32 Cl Co N10 O6 S2'
_chemical_formula_weight         594.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4363(6)
_cell_length_b                   8.2733(6)
_cell_length_c                   11.5486(14)
_cell_angle_alpha                110.849(9)
_cell_angle_beta                 94.899(8)
_cell_angle_gamma                90.864(6)
_cell_volume                     660.76(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1434
_cell_measurement_theta_min      3.6820
_cell_measurement_theta_max      28.0500

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             310
_exptl_transmission_factor_min   0.76987
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.957
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            4513
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.188
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2364
_reflns_number_gt                1990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.1380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2364
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 1.0000 0.5000 0.02318(16) Uani 1 2 d S . P . .
S1 S 0.03270(9) 0.96433(8) 0.74003(6) 0.03023(19) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0644(4) Uani 1 2 d S . P . .
O1 O 0.0109(3) 0.9114(3) 0.60531(18) 0.0465(5) Uani 1 1 d . . . . .
O2 O 0.2002(3) 1.0649(2) 0.79516(19) 0.0414(5) Uani 1 1 d . . . . .
O3 O -0.1239(2) 1.0467(2) 0.79709(18) 0.0409(5) Uani 1 1 d . . . . .
N1 N 0.5178(3) 0.9326(3) 0.6471(2) 0.0329(5) Uani 1 1 d . . . . .
H1A H 0.5116 0.8176 0.6229 0.039 Uiso 1 1 calc R U . . .
H1B H 0.4273 0.9756 0.6927 0.039 Uiso 1 1 calc R U . . .
H1C H 0.6226 0.9739 0.6922 0.039 Uiso 1 1 calc R U . . .
N2 N 0.6736(3) 0.8242(2) 0.4265(2) 0.0305(5) Uani 1 1 d . . . . .
H2A H 0.6854 0.8175 0.3489 0.037 Uiso 1 1 calc R U . . .
H2B H 0.6336 0.7219 0.4258 0.037 Uiso 1 1 calc R U . . .
H2C H 0.7802 0.8537 0.4714 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6987(3) 1.1751(3) 0.5729(2) 0.0310(5) Uani 1 1 d . . . . .
H3A H 0.7931 1.1443 0.5286 0.037 Uiso 1 1 calc R U . . .
H3B H 0.7302 1.1835 0.6510 0.037 Uiso 1 1 calc R U . . .
H3C H 0.6632 1.2770 0.5721 0.037 Uiso 1 1 calc R U . . .
N4 N 0.0232(4) 0.4630(3) 0.7050(3) 0.0691(9) Uani 1 1 d . . . . .
C1 C 0.0505(3) 0.7714(3) 0.7732(2) 0.0299(6) Uani 1 1 d . . . . .
C3 C 0.0733(5) 0.4767(4) 0.8205(4) 0.0631(11) Uani 1 1 d . . . . .
H3 H 0.0824 0.3751 0.8373 0.076 Uiso 1 1 calc R U . . .
C5 C 0.1016(4) 0.7813(3) 0.8931(3) 0.0395(7) Uani 1 1 d . . . . .
H5 H 0.1282 0.8880 0.9566 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1128(4) 0.6298(4) 0.9171(3) 0.0529(8) Uani 1 1 d . . . . .
H4 H 0.1463 0.6319 0.9971 0.063 Uiso 1 1 calc R U . . .
C2 C 0.0119(5) 0.6119(4) 0.6816(3) 0.0547(9) Uani 1 1 d . . . . .
H2 H -0.0230 0.6060 0.6009 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5751(5) 0.5385(7) 0.8653(4) 0.0704(11) Uani 1 1 d . . . . .
C6 C 0.5988(6) 0.7260(6) 0.9112(5) 0.0963(15) Uani 1 1 d . . . . .
H6A H 0.6577 0.7664 0.9944 0.144 Uiso 1 1 d R U . . .
H6B H 0.4828 0.7754 0.9114 0.144 Uiso 1 1 d R U . . .
H6C H 0.6714 0.7602 0.8582 0.144 Uiso 1 1 d R U . . .
N5 N 0.5573(5) 0.3921(6) 0.8302(3) 0.0911(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.961(2) 2_676 ?
Co1 N3 1.961(2) . ?
Co1 N1 1.962(2) 2_676 ?
Co1 N1 1.962(2) . ?
Co1 N2 1.9662(19) . ?
Co1 N2 1.9662(19) 2_676 ?
S1 O3 1.4456(18) . ?
S1 O2 1.451(2) . ?
S1 O1 1.452(2) . ?
S1 C1 1.774(2) . ?
N4 C3 1.319(5) . ?
N4 C2 1.354(4) . ?
C1 C2 1.373(4) . ?
C1 C5 1.377(4) . ?
C3 C4 1.364(5) . ?
C5 C4 1.379(4) . ?
C7 N5 1.134(5) . ?
C7 C6 1.452(6) . ?

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
N3 Co1 N3 180.00(14) 2_676 . ?
N3 Co1 N1 91.58(9) 2_676 2_676 ?
N3 Co1 N1 88.42(9) . 2_676 ?
N3 Co1 N1 88.42(9) 2_676 . ?
N3 Co1 N1 91.58(9) . . ?
N1 Co1 N1 180.0 2_676 . ?
N3 Co1 N2 89.68(9) 2_676 . ?
N3 Co1 N2 90.32(9) . . ?
N1 Co1 N2 91.28(9) 2_676 . ?
N1 Co1 N2 88.72(9) . . ?
N3 Co1 N2 90.32(9) 2_676 2_676 ?
N3 Co1 N2 89.68(9) . 2_676 ?
N1 Co1 N2 88.72(9) 2_676 2_676 ?
N1 Co1 N2 91.28(9) . 2_676 ?
N2 Co1 N2 180.0 . 2_676 ?
O3 S1 O2 112.96(12) . . ?
O3 S1 O1 112.60(12) . . ?
O2 S1 O1 112.68(12) . . ?
O3 S1 C1 106.00(11) . . ?
O2 S1 C1 105.56(12) . . ?
O1 S1 C1 106.30(12) . . ?
C3 N4 C2 117.1(3) . . ?
C2 C1 C5 119.3(3) . . ?
C2 C1 S1 121.1(2) . . ?
C5 C1 S1 119.59(19) . . ?
N4 C3 C4 124.5(3) . . ?
C1 C5 C4 118.6(3) . . ?
C3 C4 C5 118.3(3) . . ?
N4 C2 C1 122.2(3) . . ?
N5 C7 C6 179.6(5) . . ?

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
N1 H1A Cl1 0.89 2.50 3.366(2) 164.8 .
N1 H1B O2 0.89 2.13 3.023(3) 176.5 .
N1 H1C O3 0.89 2.11 2.994(3) 174.4 1_655
N2 H2A O2 0.89 2.41 3.214(3) 150.4 2_676
N2 H2B Cl1 0.89 2.51 3.360(2) 159.7 .
N2 H2C O1 0.89 2.13 3.013(3) 168.9 1_655
N3 H3A O1 0.89 2.15 3.027(3) 168.1 2_676
N3 H3B O3 0.89 2.53 3.315(3) 147.8 1_655
N3 H3B N5 0.89 2.63 3.155(4) 119.0 1_565
N3 H3C Cl1 0.89 2.56 3.411(2) 160.0 1_565
C3 H3 O2 0.93 2.62 3.467(4) 152.4 1_545

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_V_5614
_database_code_depnum_ccdc_archive 'CCDC 2415771'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H26 Cl Co K2 N6 O10 S2'
_chemical_formula_weight         675.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   14.3265(5)
_cell_length_b                   14.3265(5)
_cell_length_c                   24.7933(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5088.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1395
_cell_measurement_theta_min      4.0150
_cell_measurement_theta_max      28.7470

_exptl_crystal_description       0.6x0.3x0.06
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            6586
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.284
_diffrn_reflns_theta_max         25.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2428
_reflns_number_gt                1861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2428
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 1.0000 0.0169(2) Uani 1 4 d S T P . .
Co2 Co 0.5000 0.5000 1.0000 0.0200(3) Uani 1 8 d S T P . .
Co3 Co 0.5000 0.5000 0.5000 0.0220(3) Uani 1 8 d S T P . .
K1 K 0.23148(6) 0.26025(5) 0.61379(4) 0.0339(3) Uani 1 1 d . . . . .
S1 S 0.23390(6) 0.53825(6) 0.63875(4) 0.0270(3) Uani 1 1 d . . . . .
Cl1 Cl 0.29295(11) 0.27328(10) 0.5000 0.0456(4) Uani 1 2 d S T P . .
O1 O 0.21720(19) 0.54265(18) 0.90988(10) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.31368(17) 0.42211(17) 0.89814(10) 0.0367(7) Uani 1 1 d . . . . .
O3 O 0.15971(16) 0.60512(16) 0.62957(10) 0.0339(6) Uani 1 1 d . . . . .
O4 O 0.2144(2) 0.44906(17) 0.61373(11) 0.0462(8) Uani 1 1 d . . . . .
O5 O 0.32462(17) 0.57505(19) 0.62439(11) 0.0441(7) Uani 1 1 d . . . . .
N1 N 0.0000 0.5000 0.92096(15) 0.0253(9) Uani 1 2 d S T P . .
H1A H 0.0161 0.5563 0.9090 0.038 Uiso 0.5 1 calc R U P . .
H1B H -0.0568 0.4858 0.9090 0.038 Uiso 0.5 1 calc R U P . .
H1C H 0.0407 0.4579 0.9090 0.038 Uiso 0.5 1 calc R U P . .
N2 N 0.1245(3) 0.4435(3) 1.0000 0.0392(12) Uani 1 2 d S T P . .
H2A H 0.1535 0.4575 1.0307 0.059 Uiso 0.5 1 d R U P . .
H2B H 0.1572 0.4655 0.9723 0.059 Uiso 0.5 1 d R U P . .
H2C H 0.1192 0.3818 1.0000 0.059 Uiso 1 2 d R U P . .
N3 N 0.0594(3) 0.6224(3) 1.0000 0.0416(12) Uani 1 2 d S T P . .
H3A H 0.1183 0.6168 0.9891 0.062 Uiso 0.5 1 calc R U P . .
H3B H 0.0582 0.6460 1.0332 0.062 Uiso 0.5 1 calc R U P . .
H3C H 0.0288 0.6602 0.9777 0.062 Uiso 0.5 1 calc R U P . .
N4 N 0.5000 0.5000 0.9210(2) 0.0247(13) Uani 1 4 d S T P . .
H4A H 0.5508 0.5291 0.9090 0.037 Uiso 0.25 1 d R U P . .
H4B H 0.4494 0.5295 0.9090 0.037 Uiso 0.25 1 d R U P . .
H4C H 0.4998 0.4414 0.9090 0.037 Uiso 0.25 1 d R U P . .
N5 N 0.5807(3) 0.6110(3) 1.0000 0.0350(11) Uani 1 2 d S T P . .
H5A H 0.5477 0.6605 1.0102 0.053 Uiso 0.5 1 calc R U P . .
H5B H 0.6030 0.6203 0.9669 0.053 Uiso 0.5 1 calc R U P . .
H5C H 0.6278 0.6023 1.0228 0.053 Uiso 0.5 1 calc R U P . .
N6 N 0.5000 0.5000 0.5794(2) 0.0292(14) Uani 1 4 d S T P . .
H6A H 0.5532 0.5245 0.5914 0.044 Uiso 0.25 1 d R U P . .
H6B H 0.4946 0.4417 0.5914 0.044 Uiso 0.25 1 d R U P . .
H6C H 0.4522 0.5338 0.5914 0.044 Uiso 0.25 1 d R U P . .
N7 N 0.3629(3) 0.4931(3) 0.5000 0.0326(10) Uani 1 2 d S T P . .
H7A H 0.3417 0.5027 0.4667 0.049 Uiso 0.5 1 calc R U P . .
H7B H 0.3400 0.5365 0.5220 0.049 Uiso 0.5 1 calc R U P . .
H7C H 0.3450 0.4369 0.5113 0.049 Uiso 0.5 1 calc R U P . .
C1 C 0.2391(2) 0.5190(2) 0.70934(15) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.1775(2) 0.5652(2) 0.74297(15) 0.0297(8) Uani 1 1 d . . . . .
H2 H 0.1319 0.6041 0.7286 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1843(2) 0.5532(2) 0.79828(14) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.1423 0.5837 0.8208 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3133(2) 0.4492(3) 0.78568(15) 0.0336(9) Uani 1 1 d . . . . .
H4 H 0.3583 0.4093 0.7998 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3069(3) 0.4610(2) 0.73028(15) 0.0329(9) Uani 1 1 d . . . . .
H5 H 0.3480 0.4301 0.7074 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2526(2) 0.4965(2) 0.82076(15) 0.0246(8) Uani 1 1 d . . . . .
C7 C 0.2619(2) 0.4855(2) 0.88085(15) 0.0256(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.949(4) 9_567 ?
Co1 N3 1.949(4) . ?
Co1 N2 1.958(4) . ?
Co1 N2 1.958(4) 9_567 ?
Co1 N1 1.960(4) . ?
Co1 N1 1.960(4) 9_567 ?
Co2 N4 1.960(5) . ?
Co2 N4 1.960(5) 9_667 ?
Co2 N5 1.965(4) . ?
Co2 N5 1.965(4) 9_667 ?
Co2 N5 1.965(4) 10_567 ?
Co2 N5 1.965(4) 2_655 ?
Co3 N7 1.967(4) . ?
Co3 N7 1.967(4) 9_666 ?
Co3 N7 1.967(4) 10_566 ?
Co3 N7 1.967(4) 2_655 ?
Co3 N6 1.969(5) 9_666 ?
Co3 N6 1.969(5) . ?
K1 O2 2.708(3) 13_556 ?
K1 O4 2.716(3) . ?
K1 O3 2.776(3) 2_655 ?
K1 O1 2.787(3) 14_456 ?
K1 O5 2.933(3) 2_655 ?
K1 Cl1 2.9614(11) . ?
K1 S1 3.3777(12) 2_655 ?
S1 O5 1.447(3) . ?
S1 O4 1.448(3) . ?
S1 O3 1.449(2) . ?
S1 C1 1.773(4) . ?
S1 K1 3.3777(12) 4_565 ?
Cl1 K1 2.9614(11) 11_556 ?
O1 C7 1.264(4) . ?
O1 K1 2.787(3) 16_556 ?
O2 C7 1.249(4) . ?
O2 K1 2.708(3) 13_556 ?
O3 K1 2.776(3) 4_565 ?
O5 K1 2.933(3) 4_565 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8870 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
C1 C5 1.379(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9300 . ?
C3 C6 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 C6 1.404(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.504(5) . ?

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
N3 Co1 N3 180.0 9_567 . ?
N3 Co1 N2 91.5(2) 9_567 . ?
N3 Co1 N2 88.5(2) . . ?
N3 Co1 N2 88.5(2) 9_567 9_567 ?
N3 Co1 N2 91.5(2) . 9_567 ?
N2 Co1 N2 180.0 . 9_567 ?
N3 Co1 N1 90.000(1) 9_567 . ?
N3 Co1 N1 90.000(1) . . ?
N2 Co1 N1 90.0 . . ?
N2 Co1 N1 90.0 9_567 . ?
N3 Co1 N1 90.000(1) 9_567 9_567 ?
N3 Co1 N1 90.000(1) . 9_567 ?
N2 Co1 N1 90.0 . 9_567 ?
N2 Co1 N1 90.0 9_567 9_567 ?
N1 Co1 N1 180.0 . 9_567 ?
N4 Co2 N4 180.0 . 9_667 ?
N4 Co2 N5 90.000(2) . . ?
N4 Co2 N5 90.000(2) 9_667 . ?
N4 Co2 N5 90.000(2) . 9_667 ?
N4 Co2 N5 90.000(2) 9_667 9_667 ?
N5 Co2 N5 180.0 . 9_667 ?
N4 Co2 N5 90.000(1) . 10_567 ?
N4 Co2 N5 90.000(1) 9_667 10_567 ?
N5 Co2 N5 90.000(2) . 10_567 ?
N5 Co2 N5 90.000(1) 9_667 10_567 ?
N4 Co2 N5 90.000(1) . 2_655 ?
N4 Co2 N5 90.000(1) 9_667 2_655 ?
N5 Co2 N5 90.000(1) . 2_655 ?
N5 Co2 N5 90.000(2) 9_667 2_655 ?
N5 Co2 N5 180.0 10_567 2_655 ?
N7 Co3 N7 180.0 . 9_666 ?
N7 Co3 N7 90.0 . 10_566 ?
N7 Co3 N7 90.000(1) 9_666 10_566 ?
N7 Co3 N7 90.001(1) . 2_655 ?
N7 Co3 N7 90.0 9_666 2_655 ?
N7 Co3 N7 180.0 10_566 2_655 ?
N7 Co3 N6 90.0 . 9_666 ?
N7 Co3 N6 90.0 9_666 9_666 ?
N7 Co3 N6 90.0 10_566 9_666 ?
N7 Co3 N6 90.0 2_655 9_666 ?
N7 Co3 N6 90.0 . . ?
N7 Co3 N6 90.0 9_666 . ?
N7 Co3 N6 90.0 10_566 . ?
N7 Co3 N6 90.0 2_655 . ?
N6 Co3 N6 180.0 9_666 . ?
O2 K1 O4 159.95(8) 13_556 . ?
O2 K1 O3 73.52(7) 13_556 2_655 ?
O4 K1 O3 126.35(8) . 2_655 ?
O2 K1 O1 81.78(8) 13_556 14_456 ?
O4 K1 O1 78.29(8) . 14_456 ?
O3 K1 O1 155.27(8) 2_655 14_456 ?
O2 K1 O5 122.61(8) 13_556 2_655 ?
O4 K1 O5 76.82(8) . 2_655 ?
O3 K1 O5 49.73(7) 2_655 2_655 ?
O1 K1 O5 154.12(8) 14_456 2_655 ?
O2 K1 Cl1 91.59(7) 13_556 . ?
O4 K1 Cl1 87.91(7) . . ?
O3 K1 Cl1 85.19(6) 2_655 . ?
O1 K1 Cl1 94.63(7) 14_456 . ?
O5 K1 Cl1 77.55(6) 2_655 . ?
O2 K1 S1 98.37(6) 13_556 2_655 ?
O4 K1 S1 101.50(7) . 2_655 ?
O3 K1 S1 24.86(5) 2_655 2_655 ?
O1 K1 S1 178.37(6) 14_456 2_655 ?
O5 K1 S1 25.27(5) 2_655 2_655 ?
Cl1 K1 S1 83.75(4) . 2_655 ?
O5 S1 O4 112.92(17) . . ?
O5 S1 O3 112.29(16) . . ?
O4 S1 O3 112.01(16) . . ?
O5 S1 C1 105.20(15) . . ?
O4 S1 C1 107.06(16) . . ?
O3 S1 C1 106.78(15) . . ?
O5 S1 K1 59.92(11) . 4_565 ?
O4 S1 K1 143.63(12) . 4_565 ?
O3 S1 K1 53.66(10) . 4_565 ?
C1 S1 K1 109.16(11) . 4_565 ?
K1 Cl1 K1 144.60(7) . 11_556 ?
C7 O1 K1 116.7(2) . 16_556 ?
C7 O2 K1 121.5(2) . 13_556 ?
S1 O3 K1 101.48(12) . 4_565 ?
S1 O4 K1 149.48(16) . . ?
S1 O5 K1 94.81(13) . 4_565 ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2C 105.3 . . ?
H2B N2 H2C 113.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co2 N4 H4A 109.5 . . ?
Co2 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co2 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co3 N6 H6A 109.5 . . ?
Co3 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Co3 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Co3 N7 H7A 109.5 . . ?
Co3 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Co3 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C5 C1 C2 120.7(4) . . ?
C5 C1 S1 119.7(3) . . ?
C2 C1 S1 119.6(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C6 C3 H3 119.4 . . ?
C5 C4 C6 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C1 C5 C4 119.6(3) . . ?
C1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C3 C6 C4 118.0(3) . . ?
C3 C6 C7 121.4(3) . . ?
C4 C6 C7 120.6(3) . . ?
O2 C7 O1 125.2(3) . . ?
O2 C7 C6 117.9(3) . . ?
O1 C7 C6 116.8(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O3 0.89 2.47 3.012(3) 119.3 16_556
N1 H1A O4 0.89 2.39 3.272(3) 173.3 16_556
N1 H1B O1 0.89 2.33 3.183(3) 159.6 3_565
N1 H1C O3 0.89 2.15 3.012(3) 164.2 14_456
N2 H2A O1 0.89 2.12 2.962(4) 157.7 11_557
N2 H2B O1 0.89 2.09 2.962(4) 167.9 .
N2 H2C Cl1 0.89 2.55 3.323(5) 145.6 13_556
N3 H3A Cl1 0.89 2.98 3.423(4) 113.0 6
N3 H3A O1 0.89 2.64 3.377(5) 140.3 .
N3 H3B O4 0.89 2.23 3.115(3) 175.9 6
N3 H3C O4 0.89 2.42 3.115(3) 135.6 16_556
N4 H4A O2 0.89 2.08 2.948(3) 164.6 3_665
N4 H4B O2 0.89 2.49 2.948(3) 112.2 .
N4 H4B O2 0.89 2.30 2.948(3) 130.0 4_565
N4 H4C O2 0.89 2.16 2.948(3) 146.9 2_655
N5 H5A O1 0.89 2.65 3.369(4) 139.1 10_567
N5 H5B O2 0.89 2.17 2.982(3) 151.7 3_665
N5 H5C O2 0.89 2.16 2.982(3) 153.4 9_667
N6 H6A O5 0.89 2.40 2.952(3) 120.2 3_665
N6 H6A O5 0.89 2.33 2.952(3) 126.7 4_565
N6 H6B O5 0.89 2.12 2.952(3) 156.0 2_655
N6 H6C O5 0.89 2.09 2.952(3) 163.5 .
N7 H7A O5 0.89 2.50 3.345(3) 159.4 11_556
N7 H7B Cl1 0.89 2.68 3.323(4) 130.1 10_566
N7 H7B O5 0.89 2.61 3.345(3) 140.8 .
N7 H7C Cl1 0.89 2.48 3.305(4) 155.2 .

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_V_5731_NE
_database_code_depnum_ccdc_archive 'CCDC 2415772'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H53 Cl2 Co2 N12 O16 S2'
_chemical_formula_weight         814.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4383(5)
_cell_length_b                   12.0736(9)
_cell_length_c                   19.2979(12)
_cell_angle_alpha                100.100(6)
_cell_angle_beta                 98.038(6)
_cell_angle_gamma                91.656(6)
_cell_volume                     1686.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1613
_cell_measurement_theta_min      3.3330
_cell_measurement_theta_max      24.1250

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.341
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10656
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5962
_reflns_number_gt                3855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5962
_refine_ls_number_parameters     410
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.500000 1.000000 0.0222(3) Uani 1 2 d S . P . .
Co2 Co 0.41254(9) 0.46685(6) 0.67278(4) 0.0231(2) Uani 1 1 d . . . . .
Co3 Co 0.500000 1.000000 0.000000 0.0269(3) Uani 1 2 d S . P . .
C1 C 0.6226(7) -0.0598(5) 0.3892(3) 0.0339(14) Uani 1 1 d . . . . .
C2 C 0.7067(7) 0.0158(5) 0.4581(3) 0.0282(13) Uani 1 1 d . . . . .
C3 C 0.7619(7) -0.0304(5) 0.5180(3) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.748039 -0.107767 0.515778 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8374(8) 0.0381(6) 0.5809(3) 0.0434(17) Uani 1 1 d . . . . .
H4 H 0.874833 0.006680 0.620826 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8575(7) 0.1532(5) 0.5848(3) 0.0365(15) Uani 1 1 d . . . . .
H5 H 0.905503 0.199347 0.627587 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8060(7) 0.2000(5) 0.5246(3) 0.0282(13) Uani 1 1 d . . . . .
C7 C 0.7268(7) 0.1311(5) 0.4628(3) 0.0297(14) Uani 1 1 d . . . . .
H7 H 0.685897 0.162805 0.423246 0.036 Uiso 1 1 calc R U . . .
N1 N 0.8302(5) 0.4300(4) 1.0509(2) 0.0290(11) Uani 1 1 d . . . . .
H1A H 0.721538 0.417638 1.024057 0.035 Uiso 1 1 calc R U . . .
H1B H 0.820616 0.475685 1.091549 0.035 Uiso 1 1 calc R U . . .
H1C H 0.871398 0.364802 1.060062 0.035 Uiso 1 1 calc R U . . .
N2 N 0.9681(6) 0.3628(4) 0.9269(2) 0.0323(12) Uani 1 1 d . . . . .
H2A H 1.052873 0.363680 0.898686 0.039 Uiso 1 1 calc R U . . .
H2B H 0.858435 0.359976 0.901152 0.039 Uiso 1 1 calc R U . . .
H2C H 0.978408 0.302661 0.947716 0.039 Uiso 1 1 calc R U . . .
N3 N 0.7971(5) 0.5661(4) 0.9488(2) 0.0294(11) Uani 1 1 d . . . . .
H3A H 0.739507 0.513947 0.913673 0.035 Uiso 1 1 calc R U . . .
H3B H 0.839175 0.622913 0.930709 0.035 Uiso 1 1 calc R U . . .
H3C H 0.720256 0.591467 0.978583 0.035 Uiso 1 1 calc R U . . .
N4 N 0.2339(5) 0.3664(4) 0.7002(2) 0.0315(12) Uani 1 1 d . . . . .
H4C H 0.123175 0.377308 0.679126 0.038 Uiso 1 1 calc R U . . .
H4A H 0.237120 0.381249 0.747233 0.038 Uiso 1 1 calc R U . . .
H4B H 0.260168 0.295133 0.686780 0.038 Uiso 1 1 calc R U . . .
N5 N 0.3570(6) 0.3818(4) 0.5750(2) 0.0317(12) Uani 1 1 d . . . . .
H5A H 0.254898 0.404943 0.553530 0.038 Uiso 1 1 calc R U . . .
H5B H 0.342988 0.308647 0.576083 0.038 Uiso 1 1 calc R U . . .
H5C H 0.447962 0.393157 0.551192 0.038 Uiso 1 1 calc R U . . .
N6 N 0.2241(6) 0.5727(4) 0.6532(3) 0.0357(12) Uani 1 1 d . . . . .
H6A H 0.157562 0.546862 0.611148 0.043 Uiso 1 1 calc R U . . .
H6B H 0.276595 0.639690 0.652717 0.043 Uiso 1 1 calc R U . . .
H6C H 0.152942 0.579504 0.687010 0.043 Uiso 1 1 calc R U . . .
N7 N 0.5957(6) 0.5628(4) 0.6438(3) 0.0358(12) Uani 1 1 d . . . . .
H7A H 0.612190 0.535184 0.599363 0.043 Uiso 1 1 calc R U . . .
H7B H 0.700259 0.564373 0.672772 0.043 Uiso 1 1 calc R U . . .
H7C H 0.557673 0.632416 0.646023 0.043 Uiso 1 1 calc R U . . .
N8 N 0.4719(6) 0.5488(4) 0.7705(2) 0.0378(13) Uani 1 1 d . . . . .
H8A H 0.401351 0.606900 0.776981 0.045 Uiso 1 1 calc R U . . .
H8B H 0.587989 0.573811 0.778577 0.045 Uiso 1 1 calc R U . . .
H8C H 0.453377 0.502940 0.800596 0.045 Uiso 1 1 calc R U . . .
N9 N 0.5978(5) 0.3616(4) 0.6943(2) 0.0294(11) Uani 1 1 d . . . . .
H9A H 0.565199 0.293833 0.668283 0.035 Uiso 1 1 calc R U . . .
H9B H 0.608938 0.357409 0.740317 0.035 Uiso 1 1 calc R U . . .
H9C H 0.703660 0.385742 0.684269 0.035 Uiso 1 1 calc R U . . .
N10 N 0.4824(7) 0.8396(4) -0.0411(3) 0.0452(14) Uani 1 1 d . . . . .
H10A H 0.373377 0.821537 -0.066971 0.068 Uiso 1 1 calc R U . . .
H10B H 0.497644 0.799535 -0.006399 0.068 Uiso 1 1 calc R U . . .
H10C H 0.568104 0.824654 -0.068802 0.068 Uiso 1 1 calc R U . . .
N11 N 0.3462(6) 0.9700(4) 0.0700(3) 0.0363(13) Uani 1 1 d . . . . .
H11A H 0.317802 0.896409 0.063408 0.054 Uiso 1 1 calc R U . . .
H11B H 0.244906 1.007024 0.064693 0.054 Uiso 1 1 calc R U . . .
H11C H 0.406099 0.992929 0.113705 0.054 Uiso 1 1 calc R U . . .
N12 N 0.7161(6) 0.9769(5) 0.0653(3) 0.0399(13) Uani 1 1 d . . . . .
H12A H 0.686511 0.930615 0.093551 0.048 Uiso 1 1 calc R U . . .
H12B H 0.759550 1.042773 0.091534 0.048 Uiso 1 1 calc R U . . .
H12C H 0.800366 0.946807 0.040376 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6234(6) -0.1626(4) 0.3850(2) 0.0499(12) Uani 1 1 d . . . . .
O2 O 0.5566(6) -0.0110(4) 0.3388(2) 0.0446(11) Uani 1 1 d . . . . .
O3 O 0.9882(5) 0.3541(4) 0.4847(2) 0.0358(10) Uani 1 1 d . . . . .
O4 O 0.8928(5) 0.3983(3) 0.60060(19) 0.0360(10) Uani 1 1 d . . . . .
O5 O 0.6734(5) 0.3850(4) 0.4942(2) 0.0359(10) Uani 1 1 d . . . . .
O6 O 0.4298(8) 0.1982(4) 0.8645(3) 0.0828(19) Uani 1 1 d . . . . .
O7 O 0.2792(5) 0.3644(5) 0.8515(2) 0.0629(16) Uani 1 1 d . . . . .
O8 O 0.5963(5) 0.3599(4) 0.8508(2) 0.0503(14) Uani 1 1 d . . . . .
O9 O 0.4778(5) 0.3548(5) 0.9598(2) 0.0538(14) Uani 1 1 d . . . . .
O10 O 0.6984(7) 0.1355(7) 0.7648(4) 0.081(2) Uani 1 1 d . . . . .
H10W H 0.641(15) 0.149(11) 0.785(7) 0.121 Uiso 1 1 d . U . . .
H9W H 0.632(14) 0.093(9) 0.732(5) 0.121 Uiso 1 1 d . U . . .
O11 O 0.9244(7) 0.7775(6) 0.6428(3) 0.0746(16) Uani 1 1 d D . . . .
H11W H 0.964(10) 0.730(6) 0.614(4) 0.112 Uiso 1 1 d D U . . .
H12W H 1.008(8) 0.821(6) 0.666(4) 0.112 Uiso 1 1 d D U . . .
O12 O 0.5926(7) 0.8120(5) 0.6813(3) 0.0588(14) Uani 1 1 d . . . . .
H13W H 0.636(11) 0.813(7) 0.7196(15) 0.088 Uiso 1 1 d D U . . .
H14W H 0.544(10) 0.876(8) 0.669(4) 0.088 Uiso 1 1 d . U . . .
O13 O 0.1869(5) 0.9266(4) 0.7337(3) 0.0793(17) Uani 1 1 d G . . . .
H15W H 0.145129 0.980285 0.760518 0.119 Uiso 1 1 d G U . . .
H16W H 0.263163 0.953208 0.711155 0.119 Uiso 1 1 d G U . . .
O14 O 0.6792(4) 0.8052(4) 0.8273(3) 0.0753(17) Uani 1 1 d DG . . . .
H17W H 0.736750 0.868839 0.833489 0.113 Uiso 1 1 d DG U . . .
H18W H 0.740707 0.761819 0.850490 0.113 Uiso 1 1 d DG U . . .
O15 O 0.0531(8) 0.1383(4) 0.7601(7) 0.089(7) Uani 0.466(19) 1 d DG . P A 2
H19W H 0.120002 0.173938 0.794976 0.133 Uiso 0.466(19) 1 d DG U P A 2
H20W H -0.026434 0.101511 0.773280 0.133 Uiso 0.466(19) 1 d DG U P A 2
O16 O 0.0489(8) 0.1039(4) 0.8054(7) 0.075(5) Uani 0.534(19) 1 d G . P A 1
O17 O 0.2448(6) 0.7544(6) 0.8111(3) 0.0694(16) Uani 1 1 d G . . B 1
H21W H 0.219582 0.805318 0.786586 0.104 Uiso 1 1 d G U . B 1
H22W H 0.153929 0.707597 0.805307 0.104 Uiso 1 1 d G U . B 1
Cl1 Cl 0.9337(2) 0.55857(16) 0.78339(8) 0.0460(4) Uani 1 1 d D . . . .
Cl2 Cl 0.98940(19) 0.82512(14) 0.96518(9) 0.0446(4) Uani 1 1 d D . . . .
S1 S 0.84191(18) 0.34515(13) 0.52635(7) 0.0279(3) Uani 1 1 d . . . . .
S2 S 0.44612(17) 0.31942(13) 0.88229(7) 0.0261(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.955(4) 2_767 ?
Co1 N3 1.955(4) . ?
Co1 N1 1.962(4) . ?
Co1 N1 1.962(4) 2_767 ?
Co1 N2 1.963(5) . ?
Co1 N2 1.963(5) 2_767 ?
Co2 N9 1.952(4) . ?
Co2 N8 1.954(5) . ?
Co2 N4 1.961(4) . ?
Co2 N7 1.965(4) . ?
Co2 N6 1.966(5) . ?
Co2 N5 1.965(5) . ?
Co3 N10 1.953(5) 2_675 ?
Co3 N10 1.953(5) . ?
Co3 N12 1.957(4) . ?
Co3 N12 1.957(4) 2_675 ?
Co3 N11 1.961(4) 2_675 ?
Co3 N11 1.961(4) . ?
C1 O1 1.231(7) . ?
C1 O2 1.271(7) . ?
C1 C2 1.518(8) . ?
C2 C7 1.382(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.379(9) . ?
C4 C5 1.381(9) . ?
C5 C6 1.390(7) . ?
C6 C7 1.374(8) . ?
C6 S1 1.759(6) . ?
O3 S1 1.452(4) . ?
O4 S1 1.456(4) . ?
O5 S1 1.453(4) . ?
O6 S2 1.441(5) . ?
O7 S2 1.461(4) . ?
O8 S2 1.455(4) . ?
O9 S2 1.465(4) . ?

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
N3 Co1 N3 180.0(2) 2_767 . ?
N3 Co1 N1 90.03(18) 2_767 . ?
N3 Co1 N1 89.97(18) . . ?
N3 Co1 N1 89.97(18) 2_767 2_767 ?
N3 Co1 N1 90.03(18) . 2_767 ?
N1 Co1 N1 180.0(3) . 2_767 ?
N3 Co1 N2 89.18(19) 2_767 . ?
N3 Co1 N2 90.82(19) . . ?
N1 Co1 N2 88.4(2) . . ?
N1 Co1 N2 91.6(2) 2_767 . ?
N3 Co1 N2 90.82(19) 2_767 2_767 ?
N3 Co1 N2 89.18(19) . 2_767 ?
N1 Co1 N2 91.6(2) . 2_767 ?
N1 Co1 N2 88.4(2) 2_767 2_767 ?
N2 Co1 N2 180.0 . 2_767 ?
N9 Co2 N8 88.9(2) . . ?
N9 Co2 N4 88.35(19) . . ?
N8 Co2 N4 91.6(2) . . ?
N9 Co2 N7 90.1(2) . . ?
N8 Co2 N7 89.6(2) . . ?
N4 Co2 N7 178.0(2) . . ?
N9 Co2 N6 178.66(19) . . ?
N8 Co2 N6 90.1(2) . . ?
N4 Co2 N6 90.77(19) . . ?
N7 Co2 N6 90.8(2) . . ?
N9 Co2 N5 89.7(2) . . ?
N8 Co2 N5 178.6(2) . . ?
N4 Co2 N5 88.3(2) . . ?
N7 Co2 N5 90.5(2) . . ?
N6 Co2 N5 91.3(2) . . ?
N10 Co3 N10 180.0(3) 2_675 . ?
N10 Co3 N12 90.1(2) 2_675 . ?
N10 Co3 N12 89.9(2) . . ?
N10 Co3 N12 89.9(2) 2_675 2_675 ?
N10 Co3 N12 90.1(2) . 2_675 ?
N12 Co3 N12 180.0 . 2_675 ?
N10 Co3 N11 89.7(2) 2_675 2_675 ?
N10 Co3 N11 90.3(2) . 2_675 ?
N12 Co3 N11 90.23(19) . 2_675 ?
N12 Co3 N11 89.77(19) 2_675 2_675 ?
N10 Co3 N11 90.3(2) 2_675 . ?
N10 Co3 N11 89.7(2) . . ?
N12 Co3 N11 89.77(19) . . ?
N12 Co3 N11 90.23(19) 2_675 . ?
N11 Co3 N11 180.0 2_675 . ?
O1 C1 O2 124.4(6) . . ?
O1 C1 C2 119.0(5) . . ?
O2 C1 C2 116.7(5) . . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 C1 121.0(5) . . ?
C3 C2 C1 120.1(6) . . ?
C4 C3 C2 120.2(6) . . ?
C3 C4 C5 120.3(5) . . ?
C4 C5 C6 119.9(6) . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 S1 119.8(4) . . ?
C5 C6 S1 121.1(5) . . ?
C6 C7 C2 121.4(5) . . ?
O3 S1 O5 112.0(2) . . ?
O3 S1 O4 112.3(2) . . ?
O5 S1 O4 112.3(3) . . ?
O3 S1 C6 105.2(3) . . ?
O5 S1 C6 107.4(2) . . ?
O4 S1 C6 107.0(2) . . ?
O6 S2 O8 108.9(3) . . ?
O6 S2 O7 108.9(3) . . ?
O8 S2 O7 108.2(3) . . ?
O6 S2 O9 109.6(3) . . ?
O8 S2 O9 110.6(3) . . ?
O7 S2 O9 110.7(3) . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_V_5528_NE127
_database_code_depnum_ccdc_archive 'CCDC 2415776'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H24 Cl Co N6 O9 S'
_chemical_formula_sum            'C7 H24 Cl Co N6 O9 S'
_chemical_formula_weight         462.76

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.0699(10)
_cell_length_b                   7.2512(4)
_cell_length_c                   10.8265(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1968.12(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1379
_cell_measurement_theta_min      3.7330
_cell_measurement_theta_max      28.3030

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            4450
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1978
_reflns_number_gt                1643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1978
_refine_ls_number_parameters     140
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65506(5) 0.750000 0.90909(11) 0.0367(3) Uani 1 2 d S T P . .
O1 O 0.67730(10) 0.5849(4) 0.9641(2) 0.0504(7) Uani 1 1 d . . . . .
O2 O 0.66042(15) 0.750000 0.7757(3) 0.0513(10) Uani 1 2 d S T P . .
O3 O 0.45033(16) 0.750000 1.2486(4) 0.0706(13) Uani 1 2 d S T P . .
O4 O 0.53497(18) 0.750000 1.3075(4) 0.0952(19) Uani 1 2 d S T P . .
C1 C 0.58566(19) 0.750000 0.9414(4) 0.0377(11) Uani 1 2 d S T P . .
C2 C 0.5489(2) 0.750000 0.8479(5) 0.0564(16) Uani 1 2 d S T P . .
H7 H 0.559672 0.750000 0.765665 0.068 Uiso 1 2 calc R U P . .
C3 C 0.4953(2) 0.750000 0.8789(5) 0.073(2) Uani 1 2 d S T P . .
H8 H 0.469796 0.750000 0.816524 0.087 Uiso 1 2 calc R U P . .
C4 C 0.4792(2) 0.750000 0.9990(5) 0.0641(18) Uani 1 2 d S T P . .
H9 H 0.443011 0.750000 1.017923 0.077 Uiso 1 2 calc R U P . .
C5 C 0.51698(19) 0.750000 1.0939(5) 0.0511(14) Uani 1 2 d S T P . .
C6 C 0.5706(2) 0.750000 1.0630(5) 0.0458(12) Uani 1 2 d S T P . .
H10 H 0.596327 0.750000 1.124851 0.055 Uiso 1 2 calc R U P . .
C7 C 0.4994(2) 0.750000 1.2260(5) 0.0654(18) Uani 1 2 d S T P . .
Co1 Co 0.31748(2) 0.750000 0.36718(5) 0.0310(3) Uani 1 2 d S T P . .
N1 N 0.33855(17) 0.750000 0.1940(4) 0.0390(9) Uani 1 2 d S T P . .
H1A H 0.336013 0.863840 0.163850 0.047 Uiso 0.5 1 d R U P A -1
H1B H 0.317273 0.675070 0.151460 0.047 Uiso 0.5 1 d R U P A -1
H1C H 0.372113 0.711090 0.187710 0.047 Uiso 0.5 1 d R U P A -1
N2 N 0.29705(17) 0.750000 0.5438(4) 0.0441(10) Uani 1 2 d S T P . .
H2A H 0.294787 0.865690 0.570710 0.053 Uiso 0.5 1 d R U P B -1
H2B H 0.321687 0.689840 0.587120 0.053 Uiso 0.5 1 d R U P B -1
H2C H 0.265636 0.694480 0.552940 0.053 Uiso 0.5 1 d R U P B -1
N3 N 0.26331(11) 0.5617(4) 0.3323(3) 0.0404(7) Uani 1 1 d . . . . .
H3A H 0.247863 0.585457 0.260044 0.049 Uiso 1 1 d R U . . .
H3B H 0.238783 0.562828 0.391755 0.049 Uiso 1 1 d R U . . .
H3C H 0.278733 0.451219 0.329505 0.049 Uiso 1 1 d R U . . .
N4 N 0.37082(12) 0.5600(4) 0.3990(3) 0.0475(8) Uani 1 1 d . . . . .
H4A H 0.402310 0.597208 0.370370 0.057 Uiso 1 1 d R U . . .
H4B H 0.361360 0.456018 0.361158 0.057 Uiso 1 1 d R U . . .
H4C H 0.373160 0.540117 0.479910 0.057 Uiso 1 1 d R U . . .
Cl1 Cl 0.71394(6) 0.750000 0.43492(12) 0.0503(4) Uani 1 2 d S T P . .
O5 O 0.3385(3) 0.750000 0.8329(8) 0.157(3) Uani 1 2 d S TU P . .
H5W H 0.353223 0.661703 0.798081 0.236 Uiso 1 1 d R U . . .
O6 O 0.3803(3) 0.4787(10) 0.6780(8) 0.109(2) Uiso 0.564 1 d . . P C 1
O8 O 0.4979(5) 0.6785(17) 0.5412(10) 0.125(4) Uiso 0.436 1 d . . P D 1
O7 O 0.4149(4) 0.5909(13) 0.6433(8) 0.088(3) Uiso 0.404(7) 1 d . . P E 2
O9 O 0.5201(11) 0.750000 0.551(2) 0.058(8) Uiso 0.191(13) 2 d S . P E 2


_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
S1 O1 1.449(3) 8_575 ?
S1 O1 1.449(3) . ?
S1 O2 1.451(4) . ?
S1 C1 1.775(5) . ?
O3 C7 1.253(7) . ?
O4 C7 1.255(7) . ?
C1 C2 1.368(7) . ?
C1 C6 1.371(7) . ?
C2 C3 1.386(8) . ?
C3 C4 1.361(8) . ?
C4 C5 1.398(7) . ?
C5 C6 1.385(7) . ?
C5 C7 1.497(7) . ?
Co1 N1 1.948(4) . ?
Co1 N4 1.951(3) . ?
Co1 N4 1.951(3) 8_575 ?
Co1 N3 1.962(3) . ?
Co1 N3 1.962(3) 8_575 ?
Co1 N2 1.979(4) . ?
O8 O8 1.04(2) 8_575 ?

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 S1 O1 111.5(2) 8_575 . ?
O1 S1 O2 111.93(14) 8_575 . ?
O1 S1 O2 111.93(14) . . ?
O1 S1 C1 107.24(14) 8_575 . ?
O1 S1 C1 107.24(14) . . ?
O2 S1 C1 106.7(2) . . ?
C2 C1 C6 121.7(5) . . ?
C2 C1 S1 120.9(4) . . ?
C6 C1 S1 117.4(4) . . ?
C1 C2 C3 118.3(5) . . ?
C4 C3 C2 121.3(5) . . ?
C3 C4 C5 120.1(5) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 C7 121.2(5) . . ?
C4 C5 C7 120.2(5) . . ?
C1 C6 C5 120.0(5) . . ?
O3 C7 O4 124.1(5) . . ?
O3 C7 C5 118.4(5) . . ?
O4 C7 C5 117.5(5) . . ?
N1 Co1 N4 89.08(13) . . ?
N1 Co1 N4 89.08(13) . 8_575 ?
N4 Co1 N4 89.88(19) . 8_575 ?
N1 Co1 N3 90.15(12) . . ?
N4 Co1 N3 90.96(13) . . ?
N4 Co1 N3 178.85(13) 8_575 . ?
N1 Co1 N3 90.15(12) . 8_575 ?
N4 Co1 N3 178.85(12) . 8_575 ?
N4 Co1 N3 90.96(13) 8_575 8_575 ?
N3 Co1 N3 88.19(17) . 8_575 ?
N1 Co1 N2 179.26(17) . . ?
N4 Co1 N2 90.40(13) . . ?
N4 Co1 N2 90.40(13) 8_575 . ?
N3 Co1 N2 90.38(13) . . ?
N3 Co1 N2 90.38(13) 8_575 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A^a S1 0.89 2.92 3.7969(12) 169.7 5_676 yes
N1 H1A^a O1 0.89 2.14 2.997(4) 160.3 4_656 yes
N1 H1B^a O1 0.89 2.27 2.997(4) 139.2 5_666 yes
N1 H1B^a Cl1 0.89 2.81 3.422(4) 127.4 6_556 yes
N1 H1C^a O3 0.89 2.09 2.864(6) 145.2 1_554 yes
N2 H2A^a Cl1 0.89 2.80 3.6434(5) 159.6 5_676 yes
N2 H2C^a S1 0.89 2.83 3.596(4) 144.9 6_557 yes
N2 H2C^a O1 0.89 2.36 3.233(5) 166.9 6_557 yes
N3 H3A Cl1 0.89 2.57 3.430(3) 163.0 6_556 yes
N3 H3B O1 0.89 2.20 3.088(4) 176.3 6_557 yes
N3 H3C O2 0.89 2.40 3.183(4) 147.2 5_666 yes
N3 H3C Cl1 0.89 2.94 3.433(3) 116.3 5_666 yes
N4 H4A O3 0.89 2.10 2.919(5) 152.4 1_554 yes
N4 H4B O2 0.89 2.17 3.040(4) 164.3 5_666 yes
N4 H4C O6^a 0.89 2.20 3.087(9) 177.4 . yes
N4 H4C O7^b 0.89 2.09 2.875(9) 147.0 . yes
O5 H5W O6^a 0.83 1.98 2.790(10) 165.7 . yes
O5 H5W O7^b 0.83 2.34 3.036(11) 142.2 . yes

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.097

# start Validation Reply Form
_vrf_PLAT430_V_5528_NE127        
;
PROBLEM: Short Inter D...A Contact  O4  ..O9   .    2.66 Ang.  
RESPONSE: These contacts correspond to H-bonds of O4 atom 
with partial occupancy solvent water molecules
for which H-atoms have not been localized. 
;
####################################################################### 
# 
# 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_V_5860_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2415773'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H22 Cl2 Co N6 Na O5.69 S'
_chemical_formula_weight         466.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.489(3)
_cell_length_b                   6.8710(10)
_cell_length_c                   17.692(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.903(17)
_cell_angle_gamma                90
_cell_volume                     1744.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    636
_cell_measurement_theta_min      3.5750
_cell_measurement_theta_max      24.9450

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.470
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            3869
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3869
_reflns_number_gt                2089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3869
_refine_ls_number_parameters     274
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06324(12) 0.250000 0.33233(9) 0.0158(4) Uani 1 2 d S T P . .
Co2 Co 0.37886(12) 0.750000 0.83879(9) 0.0188(5) Uani 1 2 d S T P . .
Na1 Na 0.2423(3) 0.250000 0.6070(3) 0.0244(13) Uani 1 2 d S T P . .
Na2 Na 0.7236(4) 1.250000 0.8880(3) 0.0326(14) Uani 1 2 d S T P . .
Cl1 Cl 0.0538(2) 0.250000 0.57909(16) 0.0284(9) Uani 1 2 d S T P . .
Cl2 Cl 0.2273(2) 0.250000 0.76242(16) 0.0336(9) Uani 1 2 d S T P . .
Cl3 Cl 0.8216(2) 1.250000 0.74435(17) 0.0291(9) Uani 1 2 d S T P . .
Cl4 Cl 0.5365(2) 1.250000 0.91200(19) 0.0351(9) Uani 1 2 d S T P . .
S1 S 0.7101(2) 0.250000 0.42318(18) 0.0221(9) Uani 1 2 d S T P . .
S2 S 0.7544(2) 0.750000 0.92027(18) 0.0211(8) Uani 1 2 d S T P . .
C1 C 0.3517(9) 0.250000 0.4472(7) 0.015(3) Uani 1 2 d S T P . .
C2 C 0.4530(9) 0.250000 0.4876(7) 0.020(3) Uani 1 2 d S T P . .
C3 C 0.5238(8) 0.250000 0.4422(6) 0.018(3) Uani 1 2 d S T P . .
H3 H 0.510496 0.250000 0.389249 0.021 Uiso 1 2 calc R U P . .
C4 C 0.6153(8) 0.250000 0.4783(6) 0.013(3) Uani 1 2 d S T P . .
C5 C 0.6397(9) 0.250000 0.5583(6) 0.023(3) Uani 1 2 d S T P . .
H5 H 0.701500 0.250000 0.581066 0.028 Uiso 1 2 calc R U P . .
C6 C 0.5655(9) 0.250000 0.6016(7) 0.025(3) Uani 1 2 d S TU P . .
H6 H 0.578487 0.250000 0.654544 0.030 Uiso 1 2 calc R U P . .
C7 C 0.4728(9) 0.250000 0.5673(6) 0.026(3) Uani 1 2 d S T P . .
H7 H 0.424706 0.250000 0.597089 0.031 Uiso 1 2 calc R U P . .
C8 C 1.1192(8) 0.750000 0.9425(6) 0.008(3) Uani 1 2 d S T P . .
C9 C 1.0321(8) 0.750000 0.9806(6) 0.010(3) Uani 1 2 d S TU P . .
C10 C 0.9450(8) 0.750000 0.9383(6) 0.008(3) Uani 1 2 d S TU P . .
H10 H 0.938302 0.750000 0.885251 0.009 Uiso 1 2 calc R U P . .
C11 C 0.8700(8) 0.750000 0.9752(6) 0.011(3) Uani 1 2 d S TU P . .
C12 C 0.8764(8) 0.750000 1.0535(6) 0.012(3) Uani 1 2 d S T P . .
H12 H 0.823114 0.750000 1.077438 0.014 Uiso 1 2 calc R U P . .
C13 C 0.9615(9) 0.750000 1.0945(6) 0.019(3) Uani 1 2 d S TU P . .
H13 H 0.967291 0.750000 1.147557 0.022 Uiso 1 2 calc R U P . .
C14 C 1.0414(8) 0.750000 1.0586(6) 0.016(3) Uani 1 2 d S T P . .
H14 H 1.100208 0.750000 1.087304 0.019 Uiso 1 2 calc R U P . .
N1 N -0.0012(4) 0.4554(8) 0.2666(3) 0.0251(19) Uani 1 1 d . . . . .
H1A H -0.034964 0.400863 0.226287 0.030 Uiso 1 1 calc R U . . .
H1B H 0.040858 0.534857 0.250864 0.030 Uiso 1 1 calc R U . . .
H1C H -0.038322 0.522901 0.292949 0.030 Uiso 1 1 calc R U . . .
N2 N -0.0367(6) 0.250000 0.3978(4) 0.024(3) Uani 1 2 d S T P . .
H2B H -0.084278 0.321611 0.376060 0.029 Uiso 0.5 1 d R U P A -1
H2C H -0.014976 0.299865 0.443164 0.029 Uiso 0.5 1 d R U P A -1
H2A H -0.055830 0.128524 0.403605 0.029 Uiso 0.5 1 d R U P A -1
N3 N 0.1294(4) 0.4523(8) 0.3965(3) 0.0210(18) Uani 1 1 d . . . . .
H3C H 0.162637 0.524841 0.368399 0.025 Uiso 1 1 calc R U . . .
H3A H 0.167282 0.396922 0.434236 0.025 Uiso 1 1 calc R U . . .
H3B H 0.088349 0.527163 0.415854 0.025 Uiso 1 1 calc R U . . .
N4 N 0.1675(6) 0.250000 0.2729(4) 0.020(3) Uani 1 2 d S T P . .
H4A H 0.220672 0.235422 0.304082 0.025 Uiso 0.5 1 calc R U P B -1
H4B H 0.168480 0.362294 0.247926 0.025 Uiso 0.5 1 calc R U P B -1
H4C H 0.160693 0.152284 0.239548 0.025 Uiso 0.5 1 calc R U P B -1
N5 N 0.4256(4) 0.9534(8) 0.7742(3) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.397029 0.942105 0.726575 0.037 Uiso 1 1 calc R U . . .
H5B H 0.486724 0.938957 0.774790 0.037 Uiso 1 1 calc R U . . .
H5C H 0.414000 1.070409 0.792328 0.037 Uiso 1 1 calc R U . . .
N6 N 0.2549(6) 0.750000 0.7752(5) 0.030(3) Uani 1 2 d S T P . .
H6C H 0.213882 0.689310 0.800043 0.036 Uiso 0.5 1 calc R U P C -1
H6B H 0.258707 0.688568 0.731430 0.036 Uiso 0.5 1 calc R U P C -1
H6A H 0.236430 0.872122 0.765528 0.036 Uiso 0.5 1 calc R U P C -1
N7 N 0.3329(4) 0.9556(8) 0.9004(3) 0.031(2) Uani 1 1 d . . . . .
H7B H 0.302289 1.044057 0.869869 0.037 Uiso 1 1 calc R U . . .
H7C H 0.380782 1.012040 0.929101 0.037 Uiso 1 1 calc R U . . .
H7A H 0.294671 0.904375 0.930388 0.037 Uiso 1 1 calc R U . . .
N8 N 0.4983(7) 0.750000 0.9059(5) 0.038(3) Uani 1 2 d S T P . .
H8B H 0.492246 0.686398 0.948728 0.045 Uiso 0.5 1 calc R U P D -1
H8A H 0.515730 0.872087 0.916952 0.045 Uiso 0.5 1 calc R U P D -1
H8C H 0.541268 0.691515 0.882396 0.045 Uiso 0.5 1 calc R U P D -1
O1 O 0.3372(6) 0.250000 0.3767(4) 0.030(2) Uani 1 2 d S TU P . .
O2 O 0.2885(6) 0.250000 0.4892(4) 0.025(2) Uani 1 2 d S T P . .
O3 O 0.6994(4) 0.4233(7) 0.3763(3) 0.0264(16) Uani 1 1 d . . . . .
O4 O 0.7963(6) 0.250000 0.4777(4) 0.029(2) Uani 1 2 d S T P . .
O5 O 0.6879(6) 0.750000 0.9740(4) 0.043(3) Uani 1 2 d S T P . .
O6 O 0.7502(4) 0.9232(7) 0.8733(3) 0.0302(17) Uani 1 1 d . . . . .
O7 O 1.1969(6) 0.750000 0.9820(4) 0.021(2) Uani 1 2 d S T P . .
O8 O 1.1082(5) 0.750000 0.8700(4) 0.022(2) Uani 1 2 d S T P . .
O9 O 0.4037(15) 0.250000 0.2483(10) 0.083(5) Uiso 0.624(14) 2 d S U P E 4
O10 O 0.4021(17) 0.391(3) 0.2521(12) 0.083(5) Uiso 0.376(14) 1 d . U P E 3


_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 N4 1.956(8) . ?
Co1 N3 1.960(6) . ?
Co1 N3 1.960(6) 4_565 ?
Co1 N2 1.974(8) . ?
Co1 N1 1.979(6) 4_565 ?
Co1 N1 1.979(6) . ?
Co2 N7 1.957(6) . ?
Co2 N7 1.957(6) 4_575 ?
Co2 N8 1.960(9) . ?
Co2 N5 1.982(5) 4_575 ?
Co2 N5 1.982(6) . ?
Co2 N6 1.984(9) . ?
Na1 O2 2.275(9) . ?
Na1 O3 2.402(5) 3_666 ?
Na1 O3 2.402(5) 2_646 ?
Na1 Cl1 2.707(6) . ?
Na1 Cl2 2.788(5) . ?
Na2 O6 2.299(5) 4_585 ?
Na2 O6 2.299(5) . ?
Na2 O7 2.426(9) 3_777 ?
Na2 Cl4 2.801(6) . ?
Na2 Cl3 3.077(5) . ?
S1 O3 1.448(5) 4_565 ?
S1 O3 1.448(5) . ?
S1 O4 1.470(8) . ?
S1 C4 1.790(11) . ?
S2 O5 1.443(8) . ?
S2 O6 1.447(5) 4_575 ?
S2 O6 1.448(5) . ?
S2 C11 1.817(12) . ?
C1 O1 1.236(12) . ?
C1 O2 1.256(13) . ?
C1 C2 1.542(16) . ?
C2 C7 1.400(13) . ?
C2 C3 1.387(14) . ?
C3 C4 1.390(14) . ?
C4 C5 1.411(14) . ?
C5 C6 1.403(14) . ?
C6 C7 1.396(15) . ?
C8 O7 1.240(12) . ?
C8 O8 1.272(11) . ?
C8 C9 1.510(14) . ?
C9 C10 1.376(14) . ?
C9 C14 1.367(13) . ?
C10 C11 1.342(13) . ?
C11 C12 1.377(13) . ?
C12 C13 1.342(15) . ?
C13 C14 1.395(14) . ?

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
N4 Co1 N3 87.6(3) . . ?
N4 Co1 N3 87.6(3) . 4_565 ?
N3 Co1 N3 90.4(4) . 4_565 ?
N4 Co1 N2 176.7(4) . . ?
N3 Co1 N2 90.0(3) . . ?
N3 Co1 N2 90.0(3) 4_565 . ?
N4 Co1 N1 91.2(3) . 4_565 ?
N3 Co1 N1 178.8(3) . 4_565 ?
N3 Co1 N1 89.3(2) 4_565 4_565 ?
N2 Co1 N1 91.2(3) . 4_565 ?
N4 Co1 N1 91.2(3) . . ?
N3 Co1 N1 89.3(2) . . ?
N3 Co1 N1 178.8(3) 4_565 . ?
N2 Co1 N1 91.2(3) . . ?
N1 Co1 N1 91.0(3) 4_565 . ?
N7 Co2 N7 92.4(4) . 4_575 ?
N7 Co2 N8 90.1(3) . . ?
N7 Co2 N8 90.1(3) 4_575 . ?
N7 Co2 N5 178.5(3) . 4_575 ?
N7 Co2 N5 88.9(3) 4_575 4_575 ?
N8 Co2 N5 90.3(3) . 4_575 ?
N7 Co2 N5 88.9(3) . . ?
N7 Co2 N5 178.5(3) 4_575 . ?
N8 Co2 N5 90.3(3) . . ?
N5 Co2 N5 89.7(4) 4_575 . ?
N7 Co2 N6 88.0(3) . . ?
N7 Co2 N6 88.0(3) 4_575 . ?
N8 Co2 N6 177.3(4) . . ?
N5 Co2 N6 91.6(3) 4_575 . ?
N5 Co2 N6 91.6(3) . . ?
O2 Na1 O3 88.26(17) . 3_666 ?
O2 Na1 O3 88.26(17) . 2_646 ?
O3 Na1 O3 138.2(3) 3_666 2_646 ?
O2 Na1 Cl1 104.5(3) . . ?
O3 Na1 Cl1 110.57(16) 3_666 . ?
O3 Na1 Cl1 110.57(16) 2_646 . ?
O2 Na1 Cl2 167.5(3) . . ?
O3 Na1 Cl2 87.28(15) 3_666 . ?
O3 Na1 Cl2 87.28(15) 2_646 . ?
Cl1 Na1 Cl2 88.09(16) . . ?
O6 Na2 O6 155.2(4) 4_585 . ?
O6 Na2 O7 92.40(17) 4_585 3_777 ?
O6 Na2 O7 92.40(17) . 3_777 ?
O6 Na2 Cl4 101.41(19) 4_585 . ?
O6 Na2 Cl4 101.41(19) . . ?
O7 Na2 Cl4 101.5(2) 3_777 . ?
O6 Na2 Cl3 78.65(17) 4_585 . ?
O6 Na2 Cl3 78.65(17) . . ?
O7 Na2 Cl3 124.7(3) 3_777 . ?
Cl4 Na2 Cl3 133.73(18) . . ?
O3 S1 O3 110.7(5) 4_565 . ?
O3 S1 O4 113.0(3) 4_565 . ?
O3 S1 O4 113.0(3) . . ?
O3 S1 C4 106.4(3) 4_565 . ?
O3 S1 C4 106.4(3) . . ?
O4 S1 C4 106.8(5) . . ?
O5 S2 O6 113.5(3) . 4_575 ?
O5 S2 O6 113.5(3) . . ?
O6 S2 O6 110.6(5) 4_575 . ?
O5 S2 C11 107.3(5) . . ?
O6 S2 C11 105.6(3) 4_575 . ?
O6 S2 C11 105.6(3) . . ?
O1 C1 O2 124.1(12) . . ?
O1 C1 C2 119.0(12) . . ?
O2 C1 C2 116.8(11) . . ?
C7 C2 C3 121.1(12) . . ?
C7 C2 C1 121.1(12) . . ?
C3 C2 C1 117.7(11) . . ?
C2 C3 C4 118.0(11) . . ?
C3 C4 C5 123.5(11) . . ?
C3 C4 S1 120.3(9) . . ?
C5 C4 S1 116.2(9) . . ?
C4 C5 C6 116.3(12) . . ?
C7 C6 C5 121.8(11) . . ?
C2 C7 C6 119.3(12) . . ?
O7 C8 O8 123.1(11) . . ?
O7 C8 C9 119.8(10) . . ?
O8 C8 C9 117.0(11) . . ?
C10 C9 C14 120.3(11) . . ?
C10 C9 C8 121.1(10) . . ?
C14 C9 C8 118.6(11) . . ?
C11 C10 C9 118.6(11) . . ?
C10 C11 C12 122.8(12) . . ?
C10 C11 S2 119.3(9) . . ?
C12 C11 S2 117.9(9) . . ?
C13 C12 C11 118.3(11) . . ?
C12 C13 C14 120.8(11) . . ?
C9 C14 C13 119.2(11) . . ?
C1 O2 Na1 150.8(8) . . ?
S1 O3 Na1 133.7(4) . 3_666 ?
S2 O6 Na2 137.1(3) . . ?
C8 O7 Na2 144.1(8) . 3_777 ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.120


# start Validation Reply Form
_vrf_PLAT341_V_5860_twin1_hklf5  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01643 Ang.  
RESPONSE: This contact between carboxilic oxygen atom and disordered 
H bond of water molecule have not been localized.
;
_vrf_PLAT430_V_5860_twin1_hklf5  
;
PROBLEM: Short Inter D...A Contact  O1       ..O9       .       2.59 Ang.  
RESPONSE: Partial occupancy Oxygen atoms have not been localized.
;
####################################################################### 
# 
# 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_V_5508_NE152
_database_code_depnum_ccdc_archive 'CCDC 2415774'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 Co N14 O14 S2'
_chemical_formula_weight         1021.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9654(5)
_cell_length_b                   13.1933(6)
_cell_length_c                   16.5514(9)
_cell_angle_alpha                83.432(4)
_cell_angle_beta                 72.016(4)
_cell_angle_gamma                68.761(4)
_cell_volume                     2510.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3367
_cell_measurement_theta_min      3.0580
_cell_measurement_theta_max      25.8380

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   0.88912
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.498
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            20488
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.0687
_diffrn_reflns_theta_max         30.9703
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.8392
_diffrn_measured_fraction_theta_full 28.2205
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.9898
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9304
_reflns_number_gt                6254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9304
_refine_ls_number_parameters     645
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19132(4) 0.68390(4) 0.55631(3) 0.0444(2) Uani 1 1 d . . . . .
S1 S 0.42093(9) 0.38987(8) 0.68580(6) 0.0467(3) Uani 1 1 d . . . . .
S2 S 0.04763(8) 0.35213(7) 0.15540(6) 0.0449(3) Uani 1 1 d . . . . .
O1 O 0.5494(3) 0.2701(3) 1.38590(18) 0.0677(9) Uani 1 1 d . . . . .
H18 H 0.490363 0.310869 1.417936 0.101 Uiso 1 1 calc R U . . .
O2 O 0.3530(3) 0.4130(3) 1.4290(2) 0.0777(10) Uani 1 1 d . . . . .
O3 O 0.2629(3) 0.5012(3) 1.3330(2) 0.0951(13) Uani 1 1 d . . . . .
O4 O 0.5140(3) 0.2950(2) 0.64056(18) 0.0666(9) Uani 1 1 d . . . . .
O5 O 0.4330(2) 0.4904(2) 0.64697(17) 0.0583(8) Uani 1 1 d . . . . .
O6 O 1.0767(2) -0.0965(2) -0.12277(19) 0.0571(8) Uani 1 1 d . . . . .
H31 H 1.105236 -0.101213 -0.174446 0.086 Uiso 1 1 calc R U . . .
O7 O 1.0821(3) -0.0892(3) -0.27602(19) 0.0735(10) Uani 1 1 d . . . . .
O8 O 0.9222(3) -0.0180(4) -0.3150(2) 0.1050(15) Uani 1 1 d . . . . .
O9 O -0.0201(2) 0.2946(2) 0.14139(19) 0.0559(7) Uani 1 1 d . . . . .
O10 O 0.0241(2) 0.3791(2) 0.24272(17) 0.0553(8) Uani 1 1 d . . . . .
N1 N 0.3559(3) 0.6072(3) 0.5088(2) 0.0539(9) Uani 1 1 d . . . . .
H1C H 0.387134 0.650442 0.472280 0.065 Uiso 1 1 calc R U . . .
H1A H 0.366576 0.547904 0.481905 0.065 Uiso 1 1 calc R U . . .
H1B H 0.389371 0.588096 0.550411 0.065 Uiso 1 1 calc R U . . .
N2 N 0.1697(3) 0.5437(3) 0.5691(2) 0.0516(8) Uani 1 1 d . . . . .
H2A H 0.094946 0.553442 0.591744 0.077 Uiso 1 1 calc R U . . .
H2B H 0.194707 0.512535 0.518407 0.077 Uiso 1 1 calc R U . . .
H2C H 0.209432 0.501109 0.602933 0.077 Uiso 1 1 calc R U . . .
N3 N 0.2051(3) 0.6693(3) 0.67201(18) 0.0460(8) Uani 1 1 d . . . . .
H3B H 0.278949 0.636478 0.670466 0.055 Uiso 1 1 calc R U . . .
H3A H 0.163838 0.629888 0.703119 0.055 Uiso 1 1 calc R U . . .
H3C H 0.178759 0.734946 0.694994 0.055 Uiso 1 1 calc R U . . .
N4 N 0.0242(3) 0.7581(3) 0.6018(2) 0.0604(10) Uani 1 1 d . . . . .
H4B H -0.009285 0.766186 0.560795 0.072 Uiso 1 1 calc R U . . .
H4A H 0.010599 0.823144 0.621462 0.072 Uiso 1 1 calc R U . . .
H4C H -0.004699 0.718671 0.643843 0.072 Uiso 1 1 calc R U . . .
N5 N 0.2199(4) 0.8216(3) 0.5483(2) 0.0732(12) Uani 1 1 d . . . . .
H5C H 0.211407 0.854583 0.499533 0.088 Uiso 1 1 calc R U . . .
H5A H 0.291467 0.808258 0.550127 0.088 Uiso 1 1 calc R U . . .
H5B H 0.169633 0.864251 0.591507 0.088 Uiso 1 1 calc R U . . .
N6 N 0.1798(3) 0.6997(3) 0.4400(2) 0.0648(11) Uani 1 1 d . . . . .
H6A H 0.223224 0.737485 0.409246 0.078 Uiso 1 1 calc R U . . .
H6B H 0.106523 0.734627 0.440684 0.078 Uiso 1 1 calc R U . . .
H6C H 0.204430 0.634239 0.417071 0.078 Uiso 1 1 calc R U . . .
N7 N 0.3311(4) 0.2157(4) 0.7587(3) 0.0953(15) Uani 1 1 d D . . . .
N8 N 0.2971(3) 0.3956(3) 0.6943(2) 0.0574(9) Uani 1 1 d . . . . .
N9 N 0.4615(3) 0.3933(3) 1.0347(2) 0.0500(8) Uani 1 1 d . . . . .
N10 N 0.5507(3) 0.3293(3) 1.0491(2) 0.0505(8) Uani 1 1 d . . . . .
N11 N 0.0639(2) 0.6053(2) 0.0312(2) 0.0470(8) Uani 1 1 d . . . . .
H11 H 0.031124 0.597475 -0.004431 0.056 Uiso 1 1 calc R U . . .
N12 N 0.0308(3) 0.4534(2) 0.09316(19) 0.0434(8) Uani 1 1 d . . . . .
N13 N 0.5491(3) 0.0935(2) 0.0369(2) 0.0498(8) Uani 1 1 d . . . . .
N14 N 0.5984(3) 0.0861(2) -0.0410(2) 0.0497(8) Uani 1 1 d . . . . .
C1 C 0.2926(7) 0.1311(6) 0.7872(5) 0.115(2) Uani 1 1 d . . . . .
H7 H 0.339622 0.069898 0.808918 0.138 Uiso 1 1 calc R U . . .
C2 C 0.1893(7) 0.1329(6) 0.7851(5) 0.126(3) Uani 1 1 d . . . . .
H8 H 0.163800 0.075053 0.806414 0.151 Uiso 1 1 calc R U . . .
C3 C 0.1214(6) 0.2240(7) 0.7502(5) 0.125(3) Uani 1 1 d . . . . .
H9 H 0.050287 0.226181 0.746903 0.150 Uiso 1 1 calc R U . . .
C4 C 0.1573(5) 0.3092(5) 0.7208(4) 0.0923(18) Uani 1 1 d . . . . .
H10 H 0.111095 0.370025 0.698198 0.111 Uiso 1 1 calc R U . . .
C5 C 0.2645(4) 0.3044(5) 0.7251(3) 0.0719(14) Uani 1 1 d . . . . .
C6 C 0.4384(3) 0.3900(3) 0.7877(2) 0.0431(9) Uani 1 1 d . . . . .
C7 C 0.3477(3) 0.4530(3) 0.8518(3) 0.0539(11) Uani 1 1 d . . . . .
H12 H 0.277828 0.494348 0.841290 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3609(4) 0.4543(3) 0.9297(3) 0.0549(11) Uani 1 1 d . . . . .
H13 H 0.300237 0.497430 0.972293 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4634(3) 0.3924(3) 0.9463(2) 0.0445(9) Uani 1 1 d . . . . .
C10 C 0.5535(3) 0.3316(3) 0.8832(3) 0.0495(10) Uani 1 1 d . . . . .
H14 H 0.623101 0.290554 0.894168 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5420(3) 0.3307(3) 0.8030(3) 0.0510(10) Uani 1 1 d . . . . .
H15 H 0.604002 0.290147 0.759743 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5443(3) 0.3230(3) 1.1377(2) 0.0427(9) Uani 1 1 d . . . . .
C13 C 0.6377(3) 0.2460(3) 1.1581(3) 0.0505(10) Uani 1 1 d . . . . .
H16 H 0.700807 0.205876 1.115358 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6381(4) 0.2284(3) 1.2409(3) 0.0557(11) Uani 1 1 d . . . . .
H17 H 0.700964 0.175426 1.254215 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5447(4) 0.2892(3) 1.3059(3) 0.0502(10) Uani 1 1 d . . . . .
C16 C 0.4488(3) 0.3671(3) 1.2847(2) 0.0462(9) Uani 1 1 d . . . . .
C17 C 0.4499(3) 0.3830(3) 1.2010(3) 0.0449(9) Uani 1 1 d . . . . .
H19 H 0.386825 0.434422 1.186725 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3476(4) 0.4321(4) 1.3524(3) 0.0638(12) Uani 1 1 d . . . . .
C19 C 0.1008(4) 0.6914(3) 0.0204(3) 0.0578(11) Uani 1 1 d . . . . .
H20 H 0.090018 0.739950 -0.024154 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1531(4) 0.7061(4) 0.0745(3) 0.0674(13) Uani 1 1 d . . . . .
H21 H 0.177912 0.765168 0.068415 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1691(4) 0.6314(4) 0.1397(3) 0.0666(12) Uani 1 1 d . . . . .
H22 H 0.206646 0.639659 0.176868 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1304(4) 0.5460(3) 0.1499(3) 0.0542(10) Uani 1 1 d . . . . .
H23 H 0.141036 0.497347 0.194454 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0754(3) 0.5306(3) 0.0947(2) 0.0433(9) Uani 1 1 d . . . . .
C24 C 0.1954(3) 0.2706(3) 0.1191(2) 0.0424(9) Uani 1 1 d . . . . .
C25 C 0.2599(3) 0.2327(3) 0.1757(3) 0.0521(10) Uani 1 1 d . . . . .
H25 H 0.225820 0.248421 0.233306 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3761(3) 0.1708(3) 0.1459(3) 0.0513(10) Uani 1 1 d . . . . .
H26 H 0.420007 0.143330 0.183700 0.062 Uiso 1 1 calc R U . . .
C27 C 0.4265(3) 0.1500(3) 0.0604(3) 0.0458(10) Uani 1 1 d . . . . .
C28 C 0.3611(3) 0.1863(3) 0.0039(3) 0.0475(10) Uani 1 1 d . . . . .
H27 H 0.395108 0.171037 -0.053781 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2450(3) 0.2455(3) 0.0342(3) 0.0472(10) Uani 1 1 d . . . . .
H28 H 0.199824 0.268620 -0.002980 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7205(3) 0.0378(3) -0.0598(3) 0.0445(9) Uani 1 1 d . . . . .
C31 C 0.7792(3) 0.0064(3) 0.0022(3) 0.0467(9) Uani 1 1 d . . . . .
H29 H 0.737634 0.016217 0.059340 0.056 Uiso 1 1 calc R U . . .
C32 C 0.8977(3) -0.0388(3) -0.0207(3) 0.0484(10) Uani 1 1 d . . . . .
H30 H 0.935438 -0.060370 0.021228 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9608(3) -0.0525(3) -0.1044(3) 0.0430(9) Uani 1 1 d . . . . .
C34 C 0.9048(3) -0.0231(3) -0.1678(2) 0.0461(10) Uani 1 1 d . . . . .
C35 C 0.7838(3) 0.0227(3) -0.1440(3) 0.0490(10) Uani 1 1 d . . . . .
H32 H 0.745826 0.043203 -0.185751 0.059 Uiso 1 1 calc R U . . .
C36 C 0.9728(4) -0.0444(4) -0.2596(3) 0.0661(13) Uani 1 1 d . . . . .
O11 O 0.7436(4) 0.1127(5) 0.6334(3) 0.161(3) Uani 1 1 d D U . . .
H33 H 0.772270 0.071633 0.670245 0.242 Uiso 1 1 d DR U . . .
H34 H 0.6712(9) 0.125(5) 0.652(2) 0.242 Uiso 1 1 d D U . . .
O12 O 0.5592(6) 0.0886(5) 0.7637(4) 0.092(2) Uani 0.5 1 d D U P . .
H36 H 0.492784 0.136663 0.758976 0.138 Uiso 0.5 1 d DR U P . .
H35 H 0.554(2) 0.096(4) 0.8151(12) 0.138 Uiso 0.5 1 d D U P . .
O13 O 0.9718(10) 0.9160(11) 0.4573(8) 0.088(3) Uiso 0.3557 1 d . . P . .
O14 O 0.9618(10) 0.8701(10) 0.4332(8) 0.089(4) Uiso 0.3373 1 d . . P . .
O15 O 0.9344(14) 0.5512(18) 0.5765(11) 0.091(5) Uiso 0.2723 1 d . . P . .
O16 O 0.9981(18) 0.9601(15) 0.4815(13) 0.093(6) Uiso 0.2026 1 d . . P . .
O17 O 0.9112(17) 0.614(2) 0.5664(13) 0.088(6) Uiso 0.206 1 d . . P . .
O18 O 0.9452(19) 0.491(2) 0.6044(15) 0.096(6) Uiso 0.2134 1 d . . P . .
O19 O 0.911(2) 0.674(3) 0.507(2) 0.093(8) Uiso 0.144 1 d . . P . .
O20 O 0.751(3) 0.903(3) 0.514(2) 0.144(11) Uiso 0.166 1 d . . P . .
O21 O 0.908(3) 0.730(3) 0.474(2) 0.105(10) Uiso 0.1377 1 d . . P . .
O22 O 0.990(2) 0.4287(19) 0.6170(13) 0.109(6) Uiso 0.2268 1 d . . P . .
O23 O 0.759(4) 0.800(4) 0.496(3) 0.164(17) Uiso 0.1264 1 d . . P . .
O24 O 0.681(5) 0.873(5) 0.575(4) 0.165(19) Uiso 0.1128 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.944(3) . ?
Co1 N2 1.948(3) . ?
Co1 N6 1.959(3) . ?
Co1 N3 1.959(3) . ?
Co1 N4 1.961(3) . ?
Co1 N5 1.963(4) . ?
S1 O5 1.446(3) . ?
S1 O4 1.465(3) . ?
S1 N8 1.542(4) . ?
S1 C6 1.770(4) . ?
S2 O9 1.432(3) . ?
S2 O10 1.441(3) . ?
S2 N12 1.583(3) . ?
S2 C24 1.769(3) . ?
O1 C15 1.335(5) . ?
O2 C18 1.283(6) . ?
O3 C18 1.251(6) . ?
O6 C33 1.347(4) . ?
O7 C36 1.274(6) . ?
O8 C36 1.235(6) . ?
N7 C5 1.356(6) . ?
N7 C1 1.362(8) . ?
N8 C5 1.408(6) . ?
N9 N10 1.233(4) . ?
N9 C9 1.457(5) . ?
N10 C12 1.437(5) . ?
N11 C19 1.359(5) . ?
N11 C23 1.360(5) . ?
N12 C23 1.347(5) . ?
N13 N14 1.247(4) . ?
N13 C27 1.435(5) . ?
N14 C30 1.421(5) . ?
C1 C2 1.342(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.354(9) . ?
C4 C5 1.391(7) . ?
C6 C11 1.373(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.355(6) . ?
C8 C9 1.377(5) . ?
C9 C10 1.363(5) . ?
C10 C11 1.383(6) . ?
C12 C13 1.377(5) . ?
C12 C17 1.385(5) . ?
C13 C14 1.364(6) . ?
C14 C15 1.399(5) . ?
C15 C16 1.409(5) . ?
C16 C17 1.374(5) . ?
C16 C18 1.486(5) . ?
C19 C20 1.345(7) . ?
C20 C21 1.387(6) . ?
C21 C22 1.365(6) . ?
C22 C23 1.392(6) . ?
C24 C29 1.376(5) . ?
C24 C25 1.379(6) . ?
C25 C26 1.387(5) . ?
C26 C27 1.376(5) . ?
C27 C28 1.384(6) . ?
C28 C29 1.379(5) . ?
C30 C35 1.376(5) . ?
C30 C31 1.401(6) . ?
C31 C32 1.374(5) . ?
C32 C33 1.369(5) . ?
C33 C34 1.396(6) . ?
C34 C35 1.402(5) . ?
C34 C36 1.503(6) . ?
O13 O14 0.828(15) . ?
O13 O16 0.95(2) . ?
O14 O16 1.77(2) . ?
O15 O17 0.79(2) . ?
O15 O18 0.85(2) . ?
O15 O22 1.67(3) . ?
O16 O16 1.30(4) 2_776 ?
O17 O19 1.19(3) . ?
O17 O18 1.62(3) . ?
O18 O22 0.87(2) . ?
O19 O21 0.87(4) . ?
O20 O24 1.26(6) . ?
O20 O23 1.38(5) . ?
O21 O23 1.76(5) . ?
O23 O24 1.56(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 88.05(14) . . ?
N1 Co1 N6 87.40(15) . . ?
N2 Co1 N6 91.54(15) . . ?
N1 Co1 N3 91.97(13) . . ?
N2 Co1 N3 89.30(14) . . ?
N6 Co1 N3 178.93(16) . . ?
N1 Co1 N4 177.98(16) . . ?
N2 Co1 N4 90.49(15) . . ?
N6 Co1 N4 91.24(15) . . ?
N3 Co1 N4 89.41(13) . . ?
N1 Co1 N5 90.02(16) . . ?
N2 Co1 N5 176.23(16) . . ?
N6 Co1 N5 91.60(17) . . ?
N3 Co1 N5 87.53(16) . . ?
N4 Co1 N5 91.52(17) . . ?
O5 S1 O4 111.56(17) . . ?
O5 S1 N8 107.42(19) . . ?
O4 S1 N8 115.7(2) . . ?
O5 S1 C6 104.61(18) . . ?
O4 S1 C6 107.02(17) . . ?
N8 S1 C6 109.98(18) . . ?
O9 S2 O10 115.00(17) . . ?
O9 S2 N12 105.37(18) . . ?
O10 S2 N12 114.42(17) . . ?
O9 S2 C24 108.51(17) . . ?
O10 S2 C24 107.36(18) . . ?
N12 S2 C24 105.70(16) . . ?
C5 N7 C1 119.3(6) . . ?
C5 N8 S1 119.3(3) . . ?
N10 N9 C9 113.0(3) . . ?
N9 N10 C12 112.8(3) . . ?
C19 N11 C23 124.3(4) . . ?
C23 N12 S2 121.3(3) . . ?
N14 N13 C27 115.3(3) . . ?
N13 N14 C30 112.5(3) . . ?
C2 C1 N7 122.4(7) . . ?
C1 C2 C3 118.0(7) . . ?
C4 C3 C2 121.1(7) . . ?
C3 C4 C5 118.9(6) . . ?
N7 C5 C4 120.2(5) . . ?
N7 C5 N8 123.3(5) . . ?
C4 C5 N8 116.5(5) . . ?
C11 C6 C7 119.9(4) . . ?
C11 C6 S1 120.5(3) . . ?
C7 C6 S1 119.6(3) . . ?
C8 C7 C6 119.9(4) . . ?
C7 C8 C9 120.6(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 N9 125.5(4) . . ?
C8 C9 N9 114.6(3) . . ?
C9 C10 C11 120.4(4) . . ?
C6 C11 C10 119.5(3) . . ?
C13 C12 C17 120.2(4) . . ?
C13 C12 N10 115.1(3) . . ?
C17 C12 N10 124.5(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 120.6(4) . . ?
O1 C15 C14 118.6(4) . . ?
O1 C15 C16 122.6(3) . . ?
C14 C15 C16 118.9(4) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 C18 120.2(4) . . ?
C15 C16 C18 120.2(4) . . ?
C16 C17 C12 120.4(3) . . ?
O3 C18 O2 123.5(4) . . ?
O3 C18 C16 119.9(4) . . ?
O2 C18 C16 116.7(4) . . ?
C20 C19 N11 119.7(4) . . ?
C19 C20 C21 118.7(5) . . ?
C22 C21 C20 120.7(5) . . ?
C21 C22 C23 121.0(4) . . ?
N12 C23 N11 113.6(4) . . ?
N12 C23 C22 130.7(4) . . ?
N11 C23 C22 115.6(4) . . ?
C29 C24 C25 120.5(3) . . ?
C29 C24 S2 119.4(3) . . ?
C25 C24 S2 120.1(3) . . ?
C24 C25 C26 119.3(4) . . ?
C27 C26 C25 120.0(4) . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 N13 114.5(4) . . ?
C28 C27 N13 124.8(4) . . ?
C29 C28 C27 119.0(4) . . ?
C24 C29 C28 120.5(4) . . ?
C35 C30 C31 118.7(4) . . ?
C35 C30 N14 117.7(4) . . ?
C31 C30 N14 123.7(4) . . ?
C32 C31 C30 120.6(4) . . ?
C33 C32 C31 120.7(4) . . ?
O6 C33 C32 117.9(4) . . ?
O6 C33 C34 122.0(3) . . ?
C32 C33 C34 120.1(3) . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 C36 120.4(4) . . ?
C35 C34 C36 120.6(4) . . ?
C30 C35 C34 121.1(4) . . ?
O8 C36 O7 123.3(4) . . ?
O8 C36 C34 119.7(4) . . ?
O7 C36 C34 117.0(4) . . ?
O14 O13 O16 169(2) . . ?
O13 O14 O16 5.8(13) . . ?
O17 O15 O18 160(4) . . ?
O17 O15 O22 166(3) . . ?
O18 O15 O22 14(2) . . ?
O13 O16 O16 163(3) . 2_776 ?
O13 O16 O14 5.1(11) . . ?
O16 O16 O14 168(2) 2_776 . ?
O15 O17 O19 140(3) . . ?
O15 O17 O18 10.2(19) . . ?
O19 O17 O18 150(2) . . ?
O15 O18 O22 152(4) . . ?
O15 O18 O17 9.4(18) . . ?
O22 O18 O17 157(3) . . ?
O21 O19 O17 164(5) . . ?
O24 O20 O23 72(4) . . ?
O19 O21 O23 102(4) . . ?
O18 O22 O15 14(2) . . ?
O20 O23 O24 50(3) . . ?
O20 O23 O21 101(4) . . ?
O24 O23 O21 125(4) . . ?
O20 O24 O23 58(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H18 O2 0.82 1.77 2.501(4) 147.3 . yes
O6 H31 O7 0.82 1.78 2.507(4) 147.5 . yes
N1 H1C O4 0.89 2.13 2.982(5) 160.4 2_666 yes
N1 H1A O2 0.89 2.16 3.031(5) 167.7 1_554 yes
N1 H1B O5 0.89 2.02 2.845(4) 152.9 . yes
N2 H2A O15 0.89 2.18 2.981(17) 148.7 1_455 yes
N2 H2A O17 0.89 2.38 3.15(2) 145.3 1_455 yes
N2 H2A O18 0.89 2.31 3.10(2) 147.3 1_455 yes
N2 H2A O22 0.89 2.42 3.08(2) 131.7 1_455 yes
N2 H2B O2 0.89 2.18 2.923(4) 140.9 1_554 yes
N2 H2C N8 0.89 2.22 3.113(5) 176.0 . yes
N3 H3B O5 0.89 2.18 2.981(4) 149.3 . yes
N3 H3A O10 0.89 2.36 3.132(4) 144.5 2_566 yes
N3 H3C O7 0.89 2.23 3.087(4) 162.5 1_466 yes
N4 H4B O13 0.89 2.46 3.060(12) 125.4 1_455 yes
N4 H4B O14 0.89 2.44 3.195(13) 143.4 1_455 yes
N4 H4B O17 0.89 2.55 2.99(2) 110.8 1_455 yes
N4 H4B O19 0.89 2.25 2.98(3) 138.1 1_455 yes
N4 H4B O21 0.89 2.22 3.07(4) 160.5 1_455 yes
N4 H4A O8 0.89 2.20 3.058(6) 162.0 1_466 yes
N4 H4C O10 0.89 2.15 3.009(4) 160.6 2_566 yes
N5 H5C O11 0.89 2.13 2.973(6) 157.6 2_666 yes
N5 H5A O1 0.89 2.45 3.270(6) 153.4 2_667 yes
N5 H5B O7 0.89 2.18 3.014(5) 156.6 1_466 yes
N6 H6A O11 0.89 2.17 2.989(7) 153.1 2_666 yes
N6 H6B O13 0.89 2.38 3.103(12) 138.2 1_455 yes
N6 H6B O14 0.89 2.10 2.930(12) 155.8 1_455 yes
N6 H6B O21 0.89 2.48 3.27(3) 148.1 1_455 yes
N6 H6C O3 0.89 2.13 2.999(5) 165.3 1_554 yes
N11 H11 O9 0.86 2.55 3.135(4) 126.1 2_565 yes
N11 H11 N12 0.86 2.14 2.993(5) 169.3 2_565 yes
O11 H33 O8 0.85 1.95 2.657(6) 140.0 1_556 yes
O11 H34 O4 0.8504(10) 2.46(4) 3.053(5) 127(4) . yes
O11 H34 O12 0.8504(10) 2.094(9) 2.770(8) 136.1(6) . yes
O12 H36 N7 0.89 1.98 2.844(8) 166.6 . yes
O12 H35 N14 0.8502(11) 2.593(9) 3.420(8) 164.4(9) 1_556 yes

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.082

