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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14sd070
_database_code_depnum_ccdc_archive 'CCDC 2021016'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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         '2(C12 H8 N2), Co H18 N6, 3(Cl), 3(H2 O)'
_chemical_formula_sum            'C24 H40 Cl3 Co N10 O3'
_chemical_formula_weight         681.94

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'

_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                   7.4052(2)
_cell_length_b                   12.3354(4)
_cell_length_c                   18.1291(7)
_cell_angle_alpha                77.506(3)
_cell_angle_beta                 79.715(3)
_cell_angle_gamma                72.971(3)
_cell_volume                     1534.11(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11982
_cell_measurement_theta_min      1.9060
_cell_measurement_theta_max      27.8470

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   
;   
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_reflns_number            29264
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5687
_reflns_number_gt                4863
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.0477P)²+0.2323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5687
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.5000 0.5000 0.5000 0.01346(9) Uani 1 2 d S . P . .
Co2 Co 0.0000 1.0000 0.0000 0.01435(9) Uani 1 2 d S . P . .
Cl1 Cl 0.06175(5) 0.42624(3) 0.39754(2) 0.02559(11) Uani 1 1 d . . . . .
Cl2 Cl -0.56086(5) 1.07066(3) 0.09850(2) 0.02607(11) Uani 1 1 d . . . . .
Cl3 Cl 0.03238(6) 0.82430(3) 0.22265(2) 0.03346(12) Uani 1 1 d . . . . .
N3 N 0.70175(18) 0.14538(11) 0.53457(7) 0.0206(3) Uani 1 1 d . . . . .
N4 N 0.58593(19) 0.21789(11) 0.38996(7) 0.0229(3) Uani 1 1 d . . . . .
N5 N 0.72842(18) 0.38877(10) 0.53647(7) 0.0193(3) Uani 1 1 d . . . . .
H5A H 0.7270 0.3887 0.5868 0.043(6) Uiso 1 1 calc R . . . .
H5B H 0.8336 0.4086 0.5097 0.059(6) Uiso 1 1 calc R . . . .
H5C H 0.7308 0.3172 0.5300 0.043(5) Uiso 1 1 calc R . . . .
N6 N 0.36904(18) 0.37713(10) 0.52321(7) 0.0186(3) Uani 1 1 d . . . . .
H6A H 0.3227 0.3672 0.5735 0.031(5) Uiso 1 1 calc R . . . .
H6B H 0.4525 0.3104 0.5123 0.034(5) Uiso 1 1 calc R . . . .
H6C H 0.2712 0.3968 0.4946 0.036(5) Uiso 1 1 calc R . . . .
N7 N 0.60045(18) 0.45934(10) 0.39904(7) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.5985 0.3858 0.3996 0.040(5) Uiso 1 1 calc R . . . .
H7B H 0.7222 0.4653 0.3868 0.025(4) Uiso 1 1 calc R . . . .
H7C H 0.5273 0.5081 0.3639 0.023(4) Uiso 1 1 calc R . . . .
N8 N -0.11037(18) 1.05652(11) 0.09555(7) 0.0201(3) Uani 1 1 d . . . . .
H8A H -0.0882 1.1260 0.0933 0.035(5) Uiso 1 1 calc R . . . .
H8B H -0.0561 1.0054 0.1349 0.031(5) Uiso 1 1 calc R . . . .
H8C H -0.2381 1.0644 0.1027 0.028(5) Uiso 1 1 calc R . . . .
N9 N 0.22211(18) 0.89675(11) 0.04615(7) 0.0225(3) Uani 1 1 d . . . . .
H9A H 0.2676 0.8339 0.0230 0.076(8) Uiso 1 1 calc R . . . .
H9B H 0.1879 0.8740 0.0966 0.055(6) Uiso 1 1 calc R . . . .
H9C H 0.3141 0.9343 0.0403 0.072(7) Uiso 1 1 calc R . . . .
N10 N -0.12694(19) 0.87489(11) 0.03095(8) 0.0227(3) Uani 1 1 d . . . . .
H10A H -0.1761 0.8714 0.0809 0.047(6) Uiso 1 1 calc R . . . .
H10B H -0.0410 0.8068 0.0243 0.040(5) Uiso 1 1 calc R . . . .
H10C H -0.2224 0.8885 0.0020 0.060(7) Uiso 1 1 calc R . . . .
C13 C 0.7560(2) 0.10740(14) 0.60319(9) 0.0259(4) Uani 1 1 d . . . . .
H13 H 0.7450 0.1629 0.6340 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8283(2) -0.00832(15) 0.63371(10) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.8650 -0.0305 0.6836 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8448(2) -0.08868(14) 0.58999(10) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.8946 -0.1681 0.6089 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7878(2) -0.05342(13) 0.51703(9) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.7165(2) 0.06592(12) 0.49069(9) 0.0181(3) Uani 1 1 d . . . . .
C18 C 0.6568(2) 0.10337(13) 0.41546(9) 0.0185(3) Uani 1 1 d . . . . .
C19 C 0.6726(2) 0.01986(13) 0.37025(9) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.6128(2) 0.05758(15) 0.29778(9) 0.0277(4) Uani 1 1 d . . . . .
H20 H 0.6230 0.0035 0.2660 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5401(3) 0.17219(15) 0.27302(10) 0.0302(4) Uani 1 1 d . . . . .
H21 H 0.4977 0.1993 0.2242 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5293(2) 0.24908(14) 0.32148(9) 0.0284(4) Uani 1 1 d . . . . .
H22 H 0.4780 0.3288 0.3039 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8006(2) -0.13471(13) 0.46944(10) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.8491 -0.2146 0.4876 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7452(2) -0.09992(14) 0.39960(10) 0.0262(4) Uani 1 1 d . . . . .
H24 H 0.7543 -0.1556 0.3692 0.031 Uiso 1 1 calc R U . . .
O1W O 0.29702(18) 0.58523(11) 0.29777(7) 0.0358(3) Uani 1 1 d . . . . .
H1W1 H 0.2300 0.5488 0.3138 0.040(6) Uiso 1 1 d R . . . .
H2W1 H 0.2245 0.6457 0.2787 0.052(7) Uiso 1 1 d R . . . .
O2W O 0.71740(18) 0.68090(10) 0.30507(6) 0.0321(3) Uani 1 1 d . . . . .
H1W2 H 0.6473 0.7250 0.2802 0.046(7) Uiso 1 1 d R . . . .
H2W2 H 0.8107 0.7043 0.2862 0.051(7) Uiso 1 1 d R . . . .
O3W O 0.4628(2) 0.83370(12) 0.21060(8) 0.0517(4) Uani 1 1 d . . . . .
H1W3 H 0.3541 0.8343 0.2160 0.075(9) Uiso 1 1 d R . . . .
H2W3 H 0.4593 0.8944 0.1873 0.060(8) Uiso 1 1 d R . . . .
N1 N 0.18572(19) 0.63980(11) 0.03132(7) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.06437(19) 0.71568(11) -0.11187(7) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.2413(2) 0.59973(14) 0.09957(9) 0.0255(4) Uani 1 1 d . . . . .
H1 H 0.2243 0.6536 0.1323 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3233(2) 0.48378(14) 0.12727(9) 0.0267(4) Uani 1 1 d . . . . .
H2 H 0.3605 0.4601 0.1770 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3484(2) 0.40550(13) 0.08087(9) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.4040 0.3261 0.0980 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2917(2) 0.44303(13) 0.00783(9) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.2096(2) 0.56240(13) -0.01533(9) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.1484(2) 0.60198(13) -0.09010(9) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.1747(2) 0.52105(13) -0.13865(9) 0.0215(3) Uani 1 1 d . . . . .
C8 C 0.1106(2) 0.56087(14) -0.21044(9) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.1279 0.5089 -0.2445 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0236(3) 0.67441(15) -0.23089(10) 0.0308(4) Uani 1 1 d . . . . .
H9 H -0.0228 0.7030 -0.2789 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0039(2) 0.74853(14) -0.17942(9) 0.0292(4) Uani 1 1 d . . . . .
H10 H -0.0571 0.8277 -0.1943 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3165(2) 0.36480(13) -0.04310(10) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.3727 0.2852 -0.0272 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2620(2) 0.40142(13) -0.11305(10) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.2815 0.3476 -0.1460 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.9566(13) . ?
Co1 N5 1.9566(13) 2_666 ?
Co1 N7 1.9615(11) 2_666 ?
Co1 N7 1.9615(11) . ?
Co1 N6 1.9631(11) . ?
Co1 N6 1.9632(11) 2_666 ?
Co2 N9 1.9573(13) 2_575 ?
Co2 N9 1.9573(13) . ?
Co2 N8 1.9590(12) 2_575 ?
Co2 N8 1.9590(12) . ?
Co2 N10 1.9665(12) . ?
Co2 N10 1.9665(12) 2_575 ?
N3 C13 1.321(2) . ?
N3 C17 1.3600(19) . ?
N4 C22 1.323(2) . ?
N4 C18 1.3618(19) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 H9C 0.9100 . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(2) . ?
C16 C23 1.431(2) . ?
C17 C18 1.446(2) . ?
C18 C19 1.417(2) . ?
C19 C20 1.400(2) . ?
C19 C24 1.433(2) . ?
C20 C21 1.362(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.343(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O1W H1W1 0.7450 . ?
O1W H2W1 0.8273 . ?
O2W H1W2 0.7616 . ?
O2W H2W2 0.8168 . ?
O3W H1W3 0.7916 . ?
O3W H2W3 0.7711 . ?
N1 C1 1.320(2) . ?
N1 C5 1.3621(19) . ?
N2 C10 1.319(2) . ?
N2 C6 1.3590(19) . ?
C1 C2 1.399(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(2) . ?
C4 C11 1.428(2) . ?
C5 C6 1.444(2) . ?
C6 C7 1.419(2) . ?
C7 C8 1.403(2) . ?
C7 C12 1.436(2) . ?
C8 C9 1.359(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.343(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N5 180.0 . 2_666 ?
N5 Co1 N7 92.92(5) . 2_666 ?
N5 Co1 N7 87.08(5) 2_666 2_666 ?
N5 Co1 N7 87.08(5) . . ?
N5 Co1 N7 92.92(5) 2_666 . ?
N7 Co1 N7 180.00(3) 2_666 . ?
N5 Co1 N6 89.59(5) . . ?
N5 Co1 N6 90.41(5) 2_666 . ?
N7 Co1 N6 90.12(5) 2_666 . ?
N7 Co1 N6 89.88(5) . . ?
N5 Co1 N6 90.41(5) . 2_666 ?
N5 Co1 N6 89.59(5) 2_666 2_666 ?
N7 Co1 N6 89.88(5) 2_666 2_666 ?
N7 Co1 N6 90.12(5) . 2_666 ?
N6 Co1 N6 180.00(4) . 2_666 ?
N9 Co2 N9 180.0 2_575 . ?
N9 Co2 N8 91.60(5) 2_575 2_575 ?
N9 Co2 N8 88.40(5) . 2_575 ?
N9 Co2 N8 88.40(5) 2_575 . ?
N9 Co2 N8 91.60(5) . . ?
N8 Co2 N8 180.0 2_575 . ?
N9 Co2 N10 91.29(6) 2_575 . ?
N9 Co2 N10 88.71(6) . . ?
N8 Co2 N10 89.63(5) 2_575 . ?
N8 Co2 N10 90.37(5) . . ?
N9 Co2 N10 88.71(6) 2_575 2_575 ?
N9 Co2 N10 91.29(6) . 2_575 ?
N8 Co2 N10 90.37(5) 2_575 2_575 ?
N8 Co2 N10 89.63(5) . 2_575 ?
N10 Co2 N10 180.0 . 2_575 ?
C13 N3 C17 117.63(13) . . ?
C22 N4 C18 117.71(13) . . ?
Co1 N5 H5A 109.5 . . ?
Co1 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co1 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co1 N6 H6A 109.5 . . ?
Co1 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Co1 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Co1 N7 H7A 109.5 . . ?
Co1 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Co1 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co2 N8 H8A 109.5 . . ?
Co2 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Co2 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co2 N9 H9A 109.5 . . ?
Co2 N9 H9B 109.5 . . ?
H9A N9 H9B 109.5 . . ?
Co2 N9 H9C 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Co2 N10 H10A 109.5 . . ?
Co2 N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
Co2 N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
N3 C13 C14 124.70(15) . . ?
N3 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C15 C14 C13 118.14(16) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 119.63(15) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 118.32(14) . . ?
C15 C16 C23 121.59(15) . . ?
C17 C16 C23 120.09(15) . . ?
N3 C17 C16 121.57(15) . . ?
N3 C17 C18 119.61(13) . . ?
C16 C17 C18 118.82(13) . . ?
N4 C18 C19 121.63(14) . . ?
N4 C18 C17 119.24(13) . . ?
C19 C18 C17 119.13(13) . . ?
C20 C19 C18 118.37(14) . . ?
C20 C19 C24 121.71(14) . . ?
C18 C19 C24 119.91(15) . . ?
C21 C20 C19 119.66(15) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 118.27(16) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N4 C22 C21 124.36(16) . . ?
N4 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C24 C23 C16 121.08(15) . . ?
C24 C23 H23 119.5 . . ?
C16 C23 H23 119.5 . . ?
C23 C24 C19 120.97(14) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
H1W1 O1W H2W1 101.6 . . ?
H1W2 O2W H2W2 96.9 . . ?
H1W3 O3W H2W3 100.9 . . ?
C1 N1 C5 117.52(13) . . ?
C10 N2 C6 117.73(13) . . ?
N1 C1 C2 124.74(15) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 118.22(16) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.56(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.24(14) . . ?
C3 C4 C11 121.72(14) . . ?
C5 C4 C11 120.04(15) . . ?
N1 C5 C4 121.72(15) . . ?
N1 C5 C6 119.50(13) . . ?
C4 C5 C6 118.78(13) . . ?
N2 C6 C7 121.57(14) . . ?
N2 C6 C5 119.16(13) . . ?
C7 C6 C5 119.26(14) . . ?
C8 C7 C6 118.38(14) . . ?
C8 C7 C12 121.82(14) . . ?
C6 C7 C12 119.79(15) . . ?
C9 C8 C7 119.42(15) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.43(16) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 124.45(16) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C12 C11 C4 121.39(15) . . ?
C12 C11 H11 119.3 . . ?
C4 C11 H11 119.3 . . ?
C11 C12 C7 120.74(14) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?

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
N5 H5A O1W 0.91 2.15 3.0574(17) 171.7 2_666
N5 H5B Cl1 0.91 2.41 3.2550(13) 153.6 1_655
N5 H5C N3 0.91 2.18 3.0738(17) 169.2 .
N6 H6A O2W 0.91 2.14 3.0343(17) 166.1 2_666
N6 H6B N3 0.91 2.33 3.1759(18) 154.8 .
N6 H6B N4 0.91 2.62 3.3306(17) 135.9 .
N6 H6C Cl1 0.91 2.45 3.3440(14) 167.1 .
N7 H7A N4 0.91 2.15 3.0521(17) 174.4 .
N7 H7B Cl1 0.91 2.45 3.3153(13) 158.3 1_655
N7 H7C O1W 0.91 2.13 3.0044(18) 160.9 .
N8 H8A N2 0.91 2.11 3.0093(17) 168.1 2_575
N8 H8B Cl3 0.91 2.43 3.2974(14) 158.3 .
N8 H8C Cl2 0.91 2.38 3.2805(13) 168.6 .
N9 H9A N1 0.91 2.60 3.3295(18) 137.1 .
N9 H9B Cl3 0.91 2.41 3.3021(13) 168.2 .
N9 H9C Cl2 0.91 2.61 3.3957(14) 144.6 1_655
N9 H9C Cl2 0.91 2.83 3.3342(13) 115.9 2_575
N10 H10B N1 0.91 2.24 3.1360(18) 168.2 .
N10 H10C Cl2 0.91 2.51 3.4131(15) 169.4 2_475
N10 H10A Cl2 0.91 3.19 3.6036(13) 110.0 .
N10 H10A Cl3 0.91 3.09 3.7355(15) 129.1 .
O1W H1W1 Cl1 0.74 2.36 3.0813(13) 162.8 .
O1W H2W1 Cl3 0.83 2.37 3.1973(13) 176.5 .
O2W H1W2 O3W 0.76 2.02 2.7775(19) 176.3 .
O2W H2W2 Cl3 0.82 2.49 3.2909(12) 165.1 1_655
O3W H1W3 Cl3 0.79 2.40 3.1903(16) 174.3 .
O3W H2W3 Cl2 0.77 2.39 3.1563(14) 170.7 1_655
C1 H1 Cl3 0.95 2.84 3.7386(16) 158.8 .

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.383
_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_14sd081
_database_code_depnum_ccdc_archive 'CCDC 2021019'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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            'C16 H34 Cl Co N6 O11'
_chemical_formula_weight         580.87

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'

_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                   7.35555(13)
_cell_length_b                   10.3264(6)
_cell_length_c                   16.0130(10)
_cell_angle_alpha                93.856(5)
_cell_angle_beta                 90.491(3)
_cell_angle_gamma                97.850(3)
_cell_volume                     1201.97(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3230
_cell_measurement_theta_min      2.7820
_cell_measurement_theta_max      27.0120

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_reflns_number            7437
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7437
_reflns_number_gt                5362
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7437
_refine_ls_number_parameters     329
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.004
_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 0.80704(7) 0.22169(4) 0.13111(3) 0.01663(14) Uani 1 1 d . . . . .
Cl1 Cl 0.29415(13) 0.14598(8) 0.00057(6) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.5595(3) 0.4641(2) 0.29735(16) 0.0289(7) Uani 1 1 d . . . . .
O2 O 0.5568(4) 0.6359(3) 0.22393(17) 0.0345(7) Uani 1 1 d . . . . .
H1O H 0.5824 0.7193 0.2116 0.052 Uiso 1 1 d R U . . .
O3 O 0.7052(4) 0.8585(2) 0.22709(15) 0.0334(7) Uani 1 1 d . . . . .
O4 O 0.8838(4) 1.0000(3) 0.31112(17) 0.0327(7) Uani 1 1 d . . . . .
O5 O 0.0196(4) 0.5302(3) 0.26312(18) 0.0468(9) Uani 1 1 d . . . . .
O6 O 0.0970(4) 0.7042(3) 0.19402(19) 0.0439(8) Uani 1 1 d . . . . .
O7 O 0.2558(4) 0.9217(2) 0.21471(16) 0.0322(7) Uani 1 1 d . . . . .
H2O H 0.2021 0.8442 0.1943 0.048 Uiso 1 1 d R U . . .
O8 O 0.4057(4) 1.0516(2) 0.31313(16) 0.0309(7) Uani 1 1 d . . . . .
N1 N 1.0222(4) 0.3521(3) 0.11749(18) 0.0195(7) Uani 1 1 d . . . . .
H1A H 1.0176 0.4224 0.1544 0.029 Uiso 1 1 calc R U . . .
H1B H 1.0231 0.3783 0.0643 0.029 Uiso 1 1 calc R U . . .
H1C H 1.1259 0.3162 0.1274 0.029 Uiso 1 1 calc R U . . .
N2 N 0.8350(4) 0.2568(3) 0.25306(17) 0.0204(7) Uani 1 1 d . . . . .
H2A H 0.7620 0.3172 0.2707 0.031 Uiso 1 1 calc R U . . .
H2B H 0.9541 0.2881 0.2663 0.031 Uiso 1 1 calc R U . . .
H2C H 0.8017 0.1812 0.2786 0.031 Uiso 1 1 calc R U . . .
N3 N 0.5905(4) 0.0929(3) 0.14580(18) 0.0192(7) Uani 1 1 d . . . . .
H3A H 0.5465 0.1056 0.1982 0.029 Uiso 1 1 calc R U . . .
H3B H 0.6217 0.0107 0.1386 0.029 Uiso 1 1 calc R U . . .
H3C H 0.5024 0.1027 0.1073 0.029 Uiso 1 1 calc R U . . .
N4 N 0.7864(4) 0.1853(3) 0.00874(16) 0.0224(7) Uani 1 1 d . . . . .
H4A H 0.7188 0.1055 -0.0033 0.034 Uiso 1 1 calc R U . . .
H4B H 0.9005 0.1853 -0.0128 0.034 Uiso 1 1 calc R U . . .
H4C H 0.7305 0.2482 -0.0142 0.034 Uiso 1 1 calc DR U . . .
N5 N 0.6473(4) 0.3577(3) 0.12298(18) 0.0200(7) Uani 1 1 d . . . . .
H5A H 0.5516 0.3275 0.0873 0.030 Uiso 1 1 calc R U . . .
H5B H 0.7125 0.4304 0.1033 0.030 Uiso 1 1 calc R U . . .
H5C H 0.6038 0.3782 0.1745 0.030 Uiso 1 1 calc R U . . .
N6 N 0.9597(4) 0.0814(3) 0.13701(18) 0.0188(7) Uani 1 1 d . . . . .
H6A H 0.9751 0.0642 0.1914 0.028 Uiso 1 1 calc R U . . .
H6B H 1.0711 0.1068 0.1146 0.028 Uiso 1 1 calc R U . . .
H6C H 0.9038 0.0079 0.1078 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6710(5) 0.6704(3) 0.3666(2) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.7577(5) 0.8030(3) 0.3701(2) 0.0168(8) Uani 1 1 d . . . . .
C3 C 0.8237(5) 0.8616(4) 0.4470(2) 0.0198(9) Uani 1 1 d . . . . .
H3 H 0.8834 0.9494 0.4491 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8068(5) 0.7984(4) 0.5206(2) 0.0227(9) Uani 1 1 d . . . . .
H4 H 0.8532 0.8419 0.5721 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7207(5) 0.6702(3) 0.5172(2) 0.0236(9) Uani 1 1 d . . . . .
H5 H 0.7053 0.6249 0.5669 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6578(5) 0.6093(3) 0.4419(2) 0.0214(8) Uani 1 1 d . . . . .
H6 H 0.6021 0.5206 0.4408 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5913(5) 0.5846(4) 0.2916(3) 0.0246(9) Uani 1 1 d . . . . .
C8 C 0.7856(5) 0.8925(4) 0.2990(2) 0.0231(9) Uani 1 1 d . . . . .
C9 C 0.1761(5) 0.7139(3) 0.3417(2) 0.0207(8) Uani 1 1 d . . . . .
C10 C 0.2711(4) 0.8430(3) 0.3543(2) 0.0178(8) Uani 1 1 d . . . . .
C11 C 0.3349(5) 0.8871(4) 0.4349(2) 0.0222(9) Uani 1 1 d . . . . .
H11 H 0.4007 0.9729 0.4433 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3071(5) 0.8121(4) 0.5027(2) 0.0248(9) Uani 1 1 d . . . . .
H12 H 0.3526 0.8456 0.5567 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2113(5) 0.6869(4) 0.4908(2) 0.0279(9) Uani 1 1 d . . . . .
H13 H 0.1883 0.6340 0.5369 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1498(5) 0.6399(4) 0.4117(2) 0.0269(10) Uani 1 1 d . . . . .
H14 H 0.0867 0.5532 0.4043 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0927(5) 0.6436(4) 0.2617(3) 0.0295(10) Uani 1 1 d . . . . .
C16 C 0.3140(5) 0.9443(4) 0.2905(3) 0.0232(9) Uani 1 1 d . . . . .
O1W O 0.8678(4) 0.6057(2) 0.06367(15) 0.0303(7) Uani 1 1 d . . . . .
H1W1 H 0.8139 0.6654 0.0558 0.045 Uiso 1 1 d R U . . .
H2W1 H 0.9210 0.6415 0.1085 0.045 Uiso 1 1 d R U . . .
O2W O 0.2606(4) 0.2678(2) 0.24986(17) 0.0351(7) Uani 1 1 d . . . . .
H1W2 H 0.3375 0.3380 0.2653 0.053 Uiso 1 1 d R U . . .
H2W2 H 0.2934 0.2020 0.2718 0.053 Uiso 1 1 d R U . . .
O3W O 0.3813(5) 0.5773(3) 0.06219(19) 0.0490(9) Uani 1 1 d D . . . .
H1W3 H 0.410(7) 0.582(5) 0.116(2) 0.074 Uiso 1 1 d D U . . .
H2W3 H 0.480(3) 0.636(3) 0.047(3) 0.074 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.956(3) . ?
Co1 N6 1.957(3) . ?
Co1 N3 1.957(3) . ?
Co1 N5 1.960(3) . ?
Co1 N2 1.966(3) . ?
Co1 N4 1.971(3) . ?
O1 C7 1.244(4) . ?
O2 C7 1.276(4) . ?
O3 C8 1.294(4) . ?
O4 C8 1.241(4) . ?
O5 C15 1.222(4) . ?
O6 C15 1.286(5) . ?
O7 C16 1.279(4) . ?
O8 C16 1.245(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.427(5) . ?
C1 C7 1.508(5) . ?
C2 C3 1.388(5) . ?
C2 C8 1.513(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.369(5) . ?
C9 C14 1.399(5) . ?
C9 C10 1.418(5) . ?
C9 C15 1.513(5) . ?
C10 C11 1.394(5) . ?
C10 C16 1.517(5) . ?
C11 C12 1.377(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.375(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
N1 Co1 N6 91.75(12) . . ?
N1 Co1 N3 179.23(13) . . ?
N6 Co1 N3 88.82(11) . . ?
N1 Co1 N5 89.93(12) . . ?
N6 Co1 N5 177.91(12) . . ?
N3 Co1 N5 89.51(12) . . ?
N1 Co1 N2 88.91(12) . . ?
N6 Co1 N2 89.34(12) . . ?
N3 Co1 N2 90.57(12) . . ?
N5 Co1 N2 91.93(12) . . ?
N1 Co1 N4 90.17(12) . . ?
N6 Co1 N4 89.29(12) . . ?
N3 Co1 N4 90.36(12) . . ?
N5 Co1 N4 89.47(12) . . ?
N2 Co1 N4 178.33(13) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 C7 114.3(3) . . ?
C2 C1 C7 128.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C8 113.9(3) . . ?
C1 C2 C8 127.8(3) . . ?
C4 C3 C2 123.2(3) . . ?
C3 C4 C5 118.3(4) . . ?
C6 C5 C4 119.6(3) . . ?
C5 C6 C1 123.6(3) . . ?
O1 C7 O2 121.2(4) . . ?
O1 C7 C1 118.8(4) . . ?
O2 C7 C1 120.0(3) . . ?
O4 C8 O3 120.6(3) . . ?
O4 C8 C2 119.0(3) . . ?
O3 C8 C2 120.4(3) . . ?
C14 C9 C10 117.5(3) . . ?
C14 C9 C15 113.8(3) . . ?
C10 C9 C15 128.7(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C16 113.4(3) . . ?
C9 C10 C16 128.3(3) . . ?
C12 C11 C10 123.0(4) . . ?
C11 C12 C13 118.8(4) . . ?
C14 C13 C12 119.5(4) . . ?
C13 C14 C9 122.9(3) . . ?
O5 C15 O6 121.3(4) . . ?
O5 C15 C9 118.9(4) . . ?
O6 C15 C9 119.8(3) . . ?
O8 C16 O7 120.0(4) . . ?
O8 C16 C10 118.9(3) . . ?
O7 C16 C10 121.1(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
O2 H1O O3 0.89 1.59 2.403(4) 149.2 .
O7 H2O O6 0.88 1.54 2.386(4) 158.5 .
N1 H1A O5 0.91 2.00 2.873(4) 160.1 1_655
N1 H1B O1W 0.91 2.22 3.062(4) 154.3 2_765
N1 H1C Cl1 0.91 2.98 3.568(3) 123.6 1_655
N1 H1C O2W 0.91 2.30 2.988(4) 131.6 1_655
N2 H2A O1 0.91 2.29 3.194(4) 172.2 .
N2 H2B O5 0.91 2.48 2.955(4) 112.5 1_655
N2 H2B O2W 0.91 2.31 3.118(4) 148.2 1_655
N2 H2C O4 0.91 2.14 2.934(4) 145.5 1_545
N3 H3A O8 0.91 2.19 3.044(4) 156.8 1_545
N3 H3B Cl1 0.91 2.79 3.483(3) 133.9 2_655
N3 H3B O3 0.91 2.32 3.039(4) 135.2 1_545
N3 H3C Cl1 0.91 2.39 3.297(3) 173.9 .
N4 H4A Cl1 0.91 2.59 3.384(3) 146.3 2_655
N4 H4B Cl1 0.91 2.99 3.814(3) 152.0 1_655
N4 H4C O3W 0.91 2.26 3.162(4) 172.8 2_665
N5 H5A Cl1 0.91 2.77 3.627(3) 157.7 .
N5 H5B O1W 0.91 2.14 3.051(4) 177.0 .
N5 H5C O1 0.91 2.15 3.039(4) 165.6 .
N6 H6A O4 0.91 2.15 3.001(4) 154.6 1_545
N6 H6B Cl1 0.91 2.48 3.333(3) 155.9 1_655
N6 H6C Cl1 0.91 2.57 3.448(3) 162.1 2_655
O1W H1W1 Cl1 0.79 2.43 3.197(3) 164.2 2_665
O1W H2W1 O6 0.85 1.90 2.724(4) 164.0 1_655
O2W H1W2 O1 0.88 1.98 2.840(3) 164.9 .
O2W H2W2 O8 0.85 2.00 2.843(4) 171.2 1_545
O3W H1W3 O2 0.88(4) 2.03(4) 2.874(4) 158(4) .
O3W H2W3 Cl1 0.924(18) 2.765(18) 3.665(3) 165(2) 2_665

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_5347_NE120
_database_code_depnum_ccdc_archive 'CCDC 2021023'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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         'C7 H4 O5 S, Co H18 N6, Cl, 4(H2 O)'
_chemical_formula_sum            'C7 H30 Cl Co N6 O9 S'
_chemical_formula_weight         468.81

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'
Cl Cl 0.1484 0.1585 '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                   7.6522(5)
_cell_length_b                   10.2432(6)
_cell_length_c                   13.0280(9)
_cell_angle_alpha                76.309(5)
_cell_angle_beta                 85.404(6)
_cell_angle_gamma                87.889(5)
_cell_volume                     988.79(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2392
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      29.5300

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   0.62098
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62098
_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            6335
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3674
_reflns_number_gt                3068
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS1997
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.0673P)²+0.1943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3674
_refine_ls_number_parameters     257
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.013
_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 0.81044(5) 0.31049(4) 0.33821(3) 0.02460(17) Uani 1 1 d . . . . .
N1 N 1.0079(3) 0.3241(3) 0.2314(2) 0.0352(6) Uani 1 1 d . . . . .
H1A H 0.9930 0.2680 0.1903 0.042 Uiso 1 1 calc R U . . .
H1B H 1.1070 0.3028 0.2634 0.042 Uiso 1 1 calc R U . . .
H1C H 1.0135 0.4079 0.1920 0.042 Uiso 1 1 calc R U . . .
N2 N 0.7959(3) 0.1187(2) 0.34339(19) 0.0286(6) Uani 1 1 d . . . . .
H2A H 0.8020 0.1066 0.2777 0.034 Uiso 1 1 calc R U . . .
H2B H 0.6947 0.0876 0.3772 0.034 Uiso 1 1 calc R U . . .
H2C H 0.8845 0.0746 0.3776 0.034 Uiso 1 1 calc R U . . .
N3 N 0.8331(4) 0.5035(2) 0.3302(2) 0.0421(7) Uani 1 1 d . . . . .
H3A H 0.8046 0.5507 0.2670 0.051 Uiso 1 1 calc R U . . .
H3B H 0.9434 0.5203 0.3395 0.051 Uiso 1 1 calc R U . . .
H3C H 0.7618 0.5267 0.3806 0.051 Uiso 1 1 calc R U . . .
N4 N 0.9683(3) 0.2711(2) 0.45446(19) 0.0316(6) Uani 1 1 d . . . . .
H4A H 1.0762 0.2969 0.4291 0.038 Uiso 1 1 calc R U . . .
H4B H 0.9695 0.1832 0.4834 0.038 Uiso 1 1 calc R U . . .
H4C H 0.9305 0.3153 0.5034 0.038 Uiso 1 1 calc R U . . .
N5 N 0.6515(3) 0.3461(3) 0.22405(19) 0.0334(6) Uani 1 1 d . . . . .
H5A H 0.7058 0.3260 0.1666 0.040 Uiso 1 1 calc R U . . .
H5B H 0.6196 0.4325 0.2094 0.040 Uiso 1 1 calc R U . . .
H5C H 0.5569 0.2958 0.2442 0.040 Uiso 1 1 calc R U . . .
N6 N 0.6085(3) 0.3009(3) 0.4432(2) 0.0344(6) Uani 1 1 d . . . . .
H6A H 0.5118 0.3285 0.4099 0.041 Uiso 1 1 calc R U . . .
H6B H 0.6265 0.3534 0.4867 0.041 Uiso 1 1 calc R U . . .
H6C H 0.5958 0.2165 0.4803 0.041 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24716(12) 0.51804(9) 0.40084(7) 0.0482(3) Uani 1 1 d D . . . .
S1 S 0.30611(9) 1.03694(7) 0.34649(5) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.2640(4) 0.9950(3) 0.2269(2) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.1851(5) 0.8751(3) 0.2321(3) 0.0453(9) Uani 1 1 d . . . . .
H2 H 0.1490 0.8206 0.2977 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1591(5) 0.8350(3) 0.1408(3) 0.0480(10) Uani 1 1 d . . . . .
H3 H 0.1088 0.7524 0.1452 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2071(4) 0.9167(3) 0.0424(2) 0.0291(7) Uani 1 1 d . . . . .
C5 C 0.2821(5) 1.0378(3) 0.0382(2) 0.0430(9) Uani 1 1 d . . . . .
H5 H 0.3135 1.0942 -0.0274 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3119(5) 1.0779(3) 0.1295(2) 0.0389(8) Uani 1 1 d . . . . .
H6 H 0.3638 1.1599 0.1252 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1837(4) 0.8699(3) -0.0573(2) 0.0361(8) Uani 1 1 d . . . . .
O1 O 0.1486(3) 1.0039(2) 0.41707(16) 0.0323(5) Uani 1 1 d . . . . .
O2 O 0.4565(3) 0.9552(2) 0.38635(17) 0.0367(5) Uani 1 1 d . . . . .
O3 O 0.3413(3) 1.1804(2) 0.32093(17) 0.0357(5) Uani 1 1 d . . . . .
O4 O 0.2170(4) 0.9494(3) -0.14408(17) 0.0544(7) Uani 1 1 d . . . . .
O5 O 0.1342(4) 0.7521(2) -0.04768(18) 0.0521(7) Uani 1 1 d D . . . .
O6 O 0.8844(4) 0.5923(3) 0.0860(2) 0.0720(10) Uani 1 1 d D . . . .
H6D H 0.940(6) 0.663(4) 0.048(3) 0.108 Uiso 1 1 d D U . . .
H6E H 0.804(5) 0.581(5) 0.044(3) 0.108 Uiso 1 1 d D U . . .
O7 O 0.3115(5) 0.1968(3) 0.7336(3) 0.0841(11) Uani 1 1 d D . . . .
H7A H 0.259(6) 0.136(4) 0.783(3) 0.126 Uiso 1 1 d D U . . .
H7B H 0.403(5) 0.154(5) 0.710(4) 0.126 Uiso 1 1 d D U . . .
O8 O 0.5009(6) 0.6162(4) 0.1983(4) 0.1035(13) Uani 1 1 d D . . . .
H8A H 0.555(7) 0.692(4) 0.198(5) 0.155 Uiso 1 1 d D U . . .
H8B H 0.413(6) 0.610(5) 0.252(3) 0.155 Uiso 1 1 d D U . . .
O9 O 0.3231(8) 0.5083(5) 0.0541(4) 0.142(2) Uani 1 1 d D . . . .
H9A H 0.398(8) 0.556(6) 0.086(4) 0.212 Uiso 1 1 d D U . . .
H9B H 0.270(9) 0.589(4) 0.014(6) 0.212 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.956(3) . ?
Co1 N5 1.955(2) . ?
Co1 N2 1.957(2) . ?
Co1 N6 1.969(3) . ?
Co1 N3 1.968(2) . ?
Co1 N4 1.971(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
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 . ?
S1 O2 1.454(2) . ?
S1 O1 1.455(2) . ?
S1 O3 1.458(2) . ?
S1 C1 1.768(3) . ?
C1 C2 1.373(4) . ?
C1 C6 1.380(4) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 C7 1.513(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O4 1.240(4) . ?
C7 O5 1.253(4) . ?
O6 H6D 0.879(19) . ?
O6 H6E 0.880(19) . ?
O7 H7A 0.868(19) . ?
O7 H7B 0.889(19) . ?
O8 H8A 0.891(19) . ?
O8 H8B 0.926(17) . ?
O9 H9A 0.941(18) . ?
O9 H9B 0.960(16) . ?

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 N5 88.75(11) . . ?
N1 Co1 N2 89.65(11) . . ?
N5 Co1 N2 88.36(11) . . ?
N1 Co1 N6 178.43(11) . . ?
N5 Co1 N6 90.05(11) . . ?
N2 Co1 N6 91.32(11) . . ?
N1 Co1 N3 88.40(12) . . ?
N5 Co1 N3 92.06(11) . . ?
N2 Co1 N3 177.99(12) . . ?
N6 Co1 N3 90.64(12) . . ?
N1 Co1 N4 91.83(11) . . ?
N5 Co1 N4 178.82(10) . . ?
N2 Co1 N4 90.62(10) . . ?
N6 Co1 N4 89.39(11) . . ?
N3 Co1 N4 88.98(11) . . ?
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 109.5 . . ?
H2B N2 H2C 109.5 . . ?
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 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co1 N5 H5A 109.5 . . ?
Co1 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co1 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co1 N6 H6A 109.5 . . ?
Co1 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Co1 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
O2 S1 O1 112.00(13) . . ?
O2 S1 O3 112.51(13) . . ?
O1 S1 O3 112.11(14) . . ?
O2 S1 C1 106.50(14) . . ?
O1 S1 C1 106.20(12) . . ?
O3 S1 C1 107.02(13) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 S1 118.5(2) . . ?
C6 C1 S1 121.7(2) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C7 121.3(3) . . ?
C3 C4 C7 120.2(3) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O4 C7 O5 123.6(3) . . ?
O4 C7 C4 118.3(3) . . ?
O5 C7 C4 118.1(3) . . ?
H6D O6 H6E 103(3) . . ?
H7A O7 H7B 104(3) . . ?
H8A O8 H8B 104(3) . . ?
H9A O9 H9B 93(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O5 0.89 2.22 2.981(3) 143.3 2_665
N1 H1B O3 0.89 2.23 3.070(4) 158.3 1_645
N1 H1C O6 0.89 2.30 3.108(4) 150.6 .
N2 H2A O4 0.89 1.98 2.853(3) 168.6 2_665
N2 H2B O2 0.89 2.29 3.083(3) 148.3 1_545
N2 H2C O1 0.89 2.18 3.039(3) 161.7 1_645
N2 H2C O1 0.89 2.60 3.133(3) 119.3 2_666
N3 H3A O6 0.89 2.33 3.093(4) 143.6 .
N3 H3A O8 0.89 2.57 3.208(5) 129.7 .
N3 H3B Cl1 0.89 2.52 3.387(3) 166.3 1_655
N3 H3C Cl1 0.89 2.77 3.464(3) 135.8 2_666
N4 H4A Cl1 0.89 2.59 3.281(3) 134.8 1_655
N4 H4B O1 0.89 2.52 3.142(4) 127.1 1_645
N4 H4B O1 0.89 2.22 3.041(3) 153.0 2_666
N4 H4C Cl1 0.89 2.62 3.479(3) 161.4 2_666
N5 H5A O5 0.89 2.18 3.057(4) 168.9 2_665
N5 H5B O8 0.89 2.04 2.913(5) 167.5 .
N5 H5C O3 0.89 2.11 2.985(3) 169.2 1_545
N6 H6A Cl1 0.89 2.74 3.479(3) 140.9 .
N6 H6A O3 0.89 2.56 3.143(3) 123.4 1_545
N6 H6B Cl1 0.89 2.46 3.329(3) 165.7 2_666
N6 H6C O2 0.89 2.18 3.037(3) 160.7 2_666
O6 H6D O5 0.879(19) 1.96(3) 2.777(4) 153(5) 1_655
O6 H6E O9 0.880(19) 2.06(3) 2.896(6) 158(5) 2_665
O7 H7A O4 0.868(19) 1.95(3) 2.744(4) 152(5) 1_546
O7 H7B O2 0.889(19) 2.08(3) 2.919(4) 157(6) 2_666
O8 H8A O7 0.891(19) 1.96(4) 2.780(6) 152(6) 2_666
O8 H8B Cl1 0.926(17) 2.253(17) 3.132(5) 158(5) .
O9 H9A O8 0.941(18) 1.952(18) 2.847(7) 158(5) .
O9 H9B O5 0.960(16) 1.974(16) 2.925(6) 171(7) .

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_14sd076
_database_code_depnum_ccdc_archive 'CCDC 2021017'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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         'C14 H8 O4, C14 H9 O4, Co H18 N6, 3(H2 O)'
_chemical_formula_sum            'C28 H41 Co N6 O11'
_chemical_formula_weight         696.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.06800(16)
_cell_length_b                   14.9483(4)
_cell_length_c                   16.6898(4)
_cell_angle_alpha                112.767(2)
_cell_angle_beta                 95.2310(19)
_cell_angle_gamma                100.730(2)
_cell_volume                     1571.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14948
_cell_measurement_theta_min      2.3980
_cell_measurement_theta_max      28.0330

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0969
_diffrn_reflns_number            30303
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5867
_reflns_number_gt                5288
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.0384P)²+0.6728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5867
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 1.0000 0.01434(8) Uani 1 2 d S . P . .
Co2 Co 1.0000 0.5000 1.0000 0.01523(8) Uani 1 2 d S . P . .
N1 N 0.45549(17) 0.94117(9) 0.86974(7) 0.0188(3) Uani 1 1 d . . . . .
H1A H 0.4748 0.9909 0.8506 0.028 Uiso 1 1 calc R U . . .
H1B H 0.3305 0.9034 0.8481 0.028 Uiso 1 1 calc R U . . .
H1C H 0.5407 0.9021 0.8504 0.028 Uiso 1 1 calc R U . . .
N2 N 0.74539(17) 0.95624(9) 1.00391(8) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.7895 0.9456 0.9522 0.028 Uiso 1 1 calc R U . . .
H2B H 0.7233 0.8985 1.0118 0.028 Uiso 1 1 calc R U . . .
H2C H 0.8368 1.0044 1.0495 0.028 Uiso 1 1 calc R U . . .
N3 N 0.34981(18) 0.87170(9) 0.99234(8) 0.0195(3) Uani 1 1 d . . . . .
H3A H 0.2324 0.8536 0.9560 0.029 Uiso 1 1 calc R U . . .
H3B H 0.3296 0.8779 1.0471 0.029 Uiso 1 1 calc R U . . .
H3C H 0.4177 0.8241 0.9704 0.029 Uiso 1 1 calc R U . . .
N4 N 1.19596(18) 0.47236(9) 0.92309(8) 0.0222(3) Uani 1 1 d . . . . .
H4A H 1.2693 0.4355 0.9384 0.033 Uiso 1 1 calc R U . . .
H4B H 1.2750 0.5311 0.9295 0.033 Uiso 1 1 calc R U . . .
H4C H 1.1343 0.4377 0.8658 0.033 Uiso 1 1 calc R U . . .
N5 N 0.91388(19) 0.35765(9) 0.97387(8) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.9600 0.3467 1.0211 0.033 Uiso 1 1 calc R U . . .
H5B H 0.9609 0.3212 0.9258 0.033 Uiso 1 1 calc R U . . .
H5C H 0.7807 0.3390 0.9625 0.033 Uiso 1 1 calc R U . . .
N6 N 0.80412(18) 0.47735(9) 0.89865(8) 0.0214(3) Uani 1 1 d . . . . .
H6A H 0.8446 0.4433 0.8477 0.032 Uiso 1 1 calc R U . . .
H6B H 0.7892 0.5372 0.9004 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6877 0.4410 0.9009 0.032 Uiso 1 1 calc R U . . .
O1 O 0.0437(2) -0.36218(8) 0.25582(7) 0.0345(3) Uani 1 1 d . . . . .
O2 O 0.07672(17) -0.24236(8) 0.20784(7) 0.0293(3) Uani 1 1 d . . . . .
O3 O 0.32187(17) 0.23057(8) 0.95761(6) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.47349(16) 0.34363(8) 0.91502(7) 0.0259(2) Uani 1 1 d . . . . .
O5 O 0.14614(16) 0.06841(8) 0.17049(7) 0.0260(2) Uani 1 1 d . . . . .
O6 O -0.04499(16) 0.16444(8) 0.15477(7) 0.0268(2) Uani 1 1 d . . . . .
O7 O 0.54517(17) 0.62404(8) 0.89549(7) 0.0271(2) Uani 1 1 d . . . . .
H7A H 0.5968 0.6821 0.9518 0.041 Uiso 1 1 d R U . . .
O8 O 0.53750(17) 0.74270(8) 0.84619(7) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.0809(2) -0.27108(11) 0.26889(10) 0.0230(3) Uani 1 1 d . . . . .
C2 C 0.1316(2) -0.19349(11) 0.36330(10) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.1408(3) -0.22080(12) 0.43406(10) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.1140 -0.2896 0.4231 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1886(3) -0.14878(12) 0.52042(10) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.1945 -0.1690 0.5678 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2281(2) -0.04692(11) 0.53888(9) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.2698(2) 0.03047(11) 0.63108(9) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.1929(2) 0.01006(11) 0.69814(10) 0.0227(3) Uani 1 1 d . . . . .
H7 H 0.1162 -0.0550 0.6847 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2261(2) 0.08252(11) 0.78349(9) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.1715 0.0669 0.8278 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3391(2) 0.17843(10) 0.80512(9) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.3807(2) 0.25639(11) 0.89801(9) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.4157(2) 0.19974(11) 0.73884(10) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.4924 0.2649 0.7525 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3815(2) 0.12720(11) 0.65331(10) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.4346 0.1433 0.6089 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2190(2) -0.02025(11) 0.46725(10) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.2451 0.0484 0.4778 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1725(2) -0.09236(11) 0.38121(10) 0.0234(3) Uani 1 1 d . . . . .
H14 H 0.1686 -0.0724 0.3337 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0752(2) 0.14287(11) 0.20111(9) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.1330(2) 0.21113(11) 0.29822(9) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.2718(2) 0.19589(11) 0.35384(10) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.3270 0.1398 0.3310 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3295(2) 0.26212(11) 0.44211(10) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.4233 0.2506 0.4792 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2510(2) 0.34562(11) 0.47705(9) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.3209(2) 0.42279(11) 0.56919(9) 0.0213(3) Uani 1 1 d . . . . .
C21 C 0.3577(2) 0.39755(11) 0.64059(10) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.3403 0.3293 0.6307 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4193(2) 0.47163(11) 0.72581(10) 0.0228(3) Uani 1 1 d . . . . .
H22 H 0.4424 0.4536 0.7739 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4479(2) 0.57239(11) 0.74160(9) 0.0204(3) Uani 1 1 d . . . . .
C24 C 0.5146(2) 0.65462(11) 0.83213(10) 0.0219(3) Uani 1 1 d . . . . .
C25 C 0.4124(2) 0.59774(11) 0.67070(10) 0.0238(3) Uani 1 1 d . . . . .
H25 H 0.4313 0.6661 0.6806 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3499(2) 0.52408(11) 0.58590(10) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.3263 0.5425 0.5381 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1074(2) 0.35833(11) 0.42185(10) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.0492 0.4133 0.4448 0.028 Uiso 1 1 calc R U . . .
C28 C 0.0488(2) 0.29157(11) 0.33380(10) 0.0218(3) Uani 1 1 d . . . . .
H28 H -0.0502 0.3010 0.2974 0.026 Uiso 1 1 calc R U . . .
O1W O 0.27096(18) -0.09463(9) 0.16687(8) 0.0345(3) Uani 1 1 d . . . . .
H1W1 H 0.2063 -0.0506 0.1759 0.052 Uiso 1 1 d R U . . .
H2W1 H 0.2175 -0.1356 0.1834 0.052 Uiso 1 1 d R U . . .
O2W O 0.1014(2) -0.49446(10) 0.32132(9) 0.0468(3) Uani 1 1 d . . . . .
H1W2 H 0.0850 -0.4392 0.3085 0.070 Uiso 1 1 d R U . . .
H2W2 H 0.2275 -0.4869 0.3325 0.070 Uiso 1 1 d R U . . .
O3W O -0.0127(2) -0.64760(10) 0.14838(8) 0.0482(4) Uani 1 1 d . . . . .
H1W3 H -0.0147 -0.7007 0.1527 0.072 Uiso 1 1 d R U . . .
H2W3 H 0.0150 -0.6042 0.1975 0.072 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.9619(12) . ?
Co1 N3 1.9619(12) 2_677 ?
Co1 N2 1.9686(12) 2_677 ?
Co1 N2 1.9686(12) . ?
Co1 N1 1.9726(11) 2_677 ?
Co1 N1 1.9726(11) . ?
Co2 N5 1.9595(12) 2_767 ?
Co2 N5 1.9595(12) . ?
Co2 N6 1.9616(12) . ?
Co2 N6 1.9616(12) 2_767 ?
Co2 N4 1.9656(12) . ?
Co2 N4 1.9656(12) 2_767 ?
O1 C1 1.2639(19) . ?
O2 C1 1.2495(19) . ?
O3 C10 1.2744(18) . ?
O4 C10 1.2538(18) . ?
O5 C15 1.2514(18) . ?
O6 C15 1.2644(18) . ?
O7 C24 1.3204(18) . ?
O8 C24 1.2203(18) . ?
C1 C2 1.511(2) . ?
C2 C14 1.389(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.398(2) . ?
C5 C13 1.399(2) . ?
C5 C6 1.485(2) . ?
C6 C7 1.398(2) . ?
C6 C12 1.399(2) . ?
C7 C8 1.381(2) . ?
C8 C9 1.394(2) . ?
C9 C11 1.391(2) . ?
C9 C10 1.4964(19) . ?
C11 C12 1.383(2) . ?
C13 C14 1.384(2) . ?
C15 C16 1.5097(19) . ?
C16 C28 1.390(2) . ?
C16 C17 1.399(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.400(2) . ?
C19 C27 1.397(2) . ?
C19 C20 1.489(2) . ?
C20 C21 1.399(2) . ?
C20 C26 1.400(2) . ?
C21 C22 1.388(2) . ?
C22 C23 1.396(2) . ?
C23 C25 1.391(2) . ?
C23 C24 1.494(2) . ?
C25 C26 1.382(2) . ?
C27 C28 1.388(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N3 180.00(4) . 2_677 ?
N3 Co1 N2 89.08(5) . 2_677 ?
N3 Co1 N2 90.92(5) 2_677 2_677 ?
N3 Co1 N2 90.92(5) . . ?
N3 Co1 N2 89.08(5) 2_677 . ?
N2 Co1 N2 180.0 2_677 . ?
N3 Co1 N1 92.09(5) . 2_677 ?
N3 Co1 N1 87.91(5) 2_677 2_677 ?
N2 Co1 N1 90.73(5) 2_677 2_677 ?
N2 Co1 N1 89.27(5) . 2_677 ?
N3 Co1 N1 87.91(5) . . ?
N3 Co1 N1 92.09(5) 2_677 . ?
N2 Co1 N1 89.27(5) 2_677 . ?
N2 Co1 N1 90.73(5) . . ?
N1 Co1 N1 180.00(8) 2_677 . ?
N5 Co2 N5 180.0 2_767 . ?
N5 Co2 N6 91.72(5) 2_767 . ?
N5 Co2 N6 88.28(5) . . ?
N5 Co2 N6 88.28(5) 2_767 2_767 ?
N5 Co2 N6 91.72(5) . 2_767 ?
N6 Co2 N6 180.0 . 2_767 ?
N5 Co2 N4 89.33(5) 2_767 . ?
N5 Co2 N4 90.67(5) . . ?
N6 Co2 N4 90.19(5) . . ?
N6 Co2 N4 89.81(5) 2_767 . ?
N5 Co2 N4 90.67(5) 2_767 2_767 ?
N5 Co2 N4 89.33(5) . 2_767 ?
N6 Co2 N4 89.81(5) . 2_767 ?
N6 Co2 N4 90.19(5) 2_767 2_767 ?
N4 Co2 N4 180.0 . 2_767 ?
O2 C1 O1 123.29(14) . . ?
O2 C1 C2 118.71(14) . . ?
O1 C1 C2 118.00(13) . . ?
C14 C2 C3 118.37(14) . . ?
C14 C2 C1 120.24(13) . . ?
C3 C2 C1 121.39(14) . . ?
C4 C3 C2 120.80(15) . . ?
C3 C4 C5 121.11(14) . . ?
C4 C5 C13 117.64(13) . . ?
C4 C5 C6 121.41(13) . . ?
C13 C5 C6 120.89(13) . . ?
C7 C6 C12 117.67(13) . . ?
C7 C6 C5 121.01(13) . . ?
C12 C6 C5 121.29(13) . . ?
C8 C7 C6 121.35(14) . . ?
C7 C8 C9 120.51(14) . . ?
C11 C9 C8 118.64(13) . . ?
C11 C9 C10 120.56(13) . . ?
C8 C9 C10 120.79(13) . . ?
O4 C10 O3 122.30(13) . . ?
O4 C10 C9 119.65(13) . . ?
O3 C10 C9 118.04(13) . . ?
C12 C11 C9 120.75(13) . . ?
C11 C12 C6 121.07(14) . . ?
C14 C13 C5 121.04(14) . . ?
C13 C14 C2 121.04(14) . . ?
O5 C15 O6 123.33(13) . . ?
O5 C15 C16 119.31(13) . . ?
O6 C15 C16 117.36(13) . . ?
C28 C16 C17 118.72(13) . . ?
C28 C16 C15 119.87(13) . . ?
C17 C16 C15 121.41(13) . . ?
C18 C17 C16 120.51(14) . . ?
C17 C18 C19 120.76(14) . . ?
C27 C19 C18 118.33(13) . . ?
C27 C19 C20 119.26(14) . . ?
C18 C19 C20 122.35(13) . . ?
C21 C20 C26 118.38(13) . . ?
C21 C20 C19 122.10(13) . . ?
C26 C20 C19 119.52(13) . . ?
C22 C21 C20 120.41(14) . . ?
C21 C22 C23 120.66(14) . . ?
C25 C23 C22 119.07(13) . . ?
C25 C23 C24 118.42(13) . . ?
C22 C23 C24 122.52(13) . . ?
O8 C24 O7 122.91(13) . . ?
O8 C24 C23 122.62(14) . . ?
O7 C24 C23 114.47(13) . . ?
C26 C25 C23 120.35(14) . . ?
C25 C26 C20 121.13(14) . . ?
C28 C27 C19 120.77(14) . . ?
C27 C28 C16 120.81(14) . . ?

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 O1W 0.91 2.26 3.0037(17) 138.1 2_666
N1 H1B O6 0.91 2.07 2.9422(16) 160.1 2_566
N1 H1C O5 0.91 2.26 2.9698(17) 134.4 2_666
N1 H1C O8 0.91 2.35 3.0120(17) 129.3 .
N2 H2A O5 0.91 2.08 2.9796(16) 170.6 2_666
N2 H2B O3 0.91 2.16 3.0636(16) 175.1 2_667
N2 H2C O6 0.91 2.29 3.1238(16) 152.2 1_666
N2 H2C O5 0.91 2.59 3.4280(16) 154.0 1_666
N3 H3A O6 0.91 2.07 2.9219(16) 155.8 2_566
N3 H3B O1W 0.91 1.98 2.8834(17) 172.8 1_566
N3 H3C O8 0.91 2.29 3.0547(17) 141.4 .
N3 H3C O3 0.91 2.53 3.2212(17) 132.8 2_667
N4 H4A O4 0.91 2.13 2.9703(17) 152.6 1_655
N4 H4B O7 0.91 2.39 3.2213(16) 151.7 1_655
N4 H4C O1 0.91 2.05 2.9546(17) 171.2 2_656
N5 H5A O3W 0.91 2.08 2.9453(17) 158.0 1_666
N5 H5B O2 0.91 2.04 2.8647(16) 149.4 2_656
N5 H5C O4 0.91 2.27 3.1205(17) 156.3 .
N6 H6A O1 0.91 2.02 2.9203(17) 172.6 2_656
N6 H6B O7 0.91 2.36 3.1189(17) 141.2 .
N6 H6B O3W 0.91 2.49 3.1027(18) 125.3 2_656
N6 H6C O4 0.91 1.99 2.8863(16) 166.2 .
O7 H7A O3 0.98 1.53 2.5125(14) 177.1 2_667
O7 H7A O4 0.98 2.48 3.0281(15) 115.5 2_667
O1W H1W1 O5 0.84 1.94 2.7237(16) 154.5 .
O1W H2W1 O2 0.81 1.92 2.7276(16) 173.1 .
O2W H1W2 O1 0.95 1.74 2.6765(17) 164.6 .
O3W H1W3 O6 0.82 2.00 2.8205(17) 174.3 1_545
O3W H2W3 O2W 0.80 2.03 2.8276(19) 176.7 .

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.044

# start Validation Reply Form
_vrf_PLAT420_14sd076             
;
PROBLEM: D-H Bond Without Acceptor  O2W      --H2W2     .     Please Check 
RESPONSE: Hydrogen atoms of solvent water molecules have been localized
on deferential Fourier map and refined in riding mode. There are the only two 
intermolecular contacts for O2W which can be interpreted as hydrogen bonds, 
but in one of them O2W serves as an acceptor.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_V4425_Pnma
_database_code_depnum_ccdc_archive 'CCDC 2021020'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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            'C7 H23 Cl Co N7 O5'
_chemical_formula_weight         379.70

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

_cell_length_a                   23.3823(9)
_cell_length_b                   6.8340(4)
_cell_length_c                   9.4859(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1515.80(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1001
_cell_measurement_theta_min      3.4770
_cell_measurement_theta_max      26.8500

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_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  0.90185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlis
_exptl_absorpt_special_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.
;
_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            3794
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.383
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1436
_reflns_number_gt                1152
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.0343P)²+0.0179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1436
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.84577(2) 0.7500 0.43985(5) 0.0202(2) Uani 1 2 d S T P . .
Cl2 Cl 0.79446(4) 0.2500 0.23583(11) 0.0314(3) Uani 1 2 d S T P . .
N1 N 0.79765(10) 0.9568(3) 0.5209(2) 0.0271(6) Uani 1 1 d . . . . .
H1A H 0.7657 0.9043 0.5551 0.041 Uiso 1 1 calc R U . . .
H1B H 0.7888 1.0434 0.4543 0.041 Uiso 1 1 calc R U . . .
H1C H 0.8166 1.0165 0.5900 0.041 Uiso 1 1 calc R U . . .
N4 N 0.89562(14) 0.7500 0.6080(3) 0.0321(9) Uani 1 2 d S T P . .
H4A H 0.8942 0.8668 0.6493 0.048 Uiso 0.5 1 calc R U P . .
H4B H 0.9314 0.7243 0.5822 0.048 Uiso 0.5 1 calc R U P . .
H4C H 0.8837 0.6589 0.6683 0.048 Uiso 0.5 1 calc R U P . .
N2 N 0.89404(9) 0.9530(3) 0.3565(2) 0.0282(6) Uani 1 1 d . . . . .
H2A H 0.8745 1.0158 0.2899 0.042 Uiso 1 1 calc R U . . .
H2B H 0.9250 0.8981 0.3186 0.042 Uiso 1 1 calc R U . . .
H2C H 0.9046 1.0373 0.4230 0.042 Uiso 1 1 calc R U . . .
N3 N 0.79656(14) 0.7500 0.2749(3) 0.0297(9) Uani 1 2 d S T P . .
H3A H 0.8147 0.8070 0.2033 0.044 Uiso 0.5 1 calc R U P . .
H3B H 0.7646 0.8157 0.2940 0.044 Uiso 0.5 1 calc R U P . .
H3C H 0.7879 0.6273 0.2518 0.044 Uiso 0.5 1 calc R U P . .
N5 N 1.01418(14) 0.2500 0.8358(4) 0.0320(9) Uani 1 2 d S T P . .
C1 C 0.91332(17) 0.2500 0.8781(4) 0.0238(9) Uani 1 2 d S T P . .
C2 C 0.92385(19) 0.2500 1.0220(4) 0.0342(11) Uani 1 2 d S T P . .
H2 H 0.8935 0.2500 1.0854 0.041 Uiso 1 2 calc R U P . .
C3 C 0.9789(2) 0.2500 1.0706(5) 0.0394(12) Uani 1 2 d S T P . .
H3 H 0.9865 0.2500 1.1668 0.047 Uiso 1 2 calc R U P . .
C4 C 1.02300(19) 0.2500 0.9744(5) 0.0363(12) Uani 1 2 d S T P . .
H4 H 1.0604 0.2500 1.0076 0.044 Uiso 1 2 calc R U P . .
C5 C 0.96021(17) 0.2500 0.7878(4) 0.0258(10) Uani 1 2 d S T P . .
C6 C 0.95325(18) 0.2500 0.6288(4) 0.0301(11) Uani 1 2 d S T P . .
C7 C 0.85178(19) 0.2500 0.8295(4) 0.0323(11) Uani 1 2 d S T P . .
O1 O 0.99631(15) 0.2500 0.5548(3) 0.0746(14) Uani 1 2 d S T P . .
O2 O 0.90313(13) 0.2500 0.5816(3) 0.0471(9) Uani 1 2 d S T P . .
O3 O 0.82813(10) 0.0878(4) 0.8133(3) 0.0559(7) Uani 1 1 d . . . . .
O4 O 0.83363(14) 0.7500 0.9805(3) 0.0539(10) Uani 1 2 d S T P . .
H4D H 0.8287 0.8825 0.9425 0.081 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.942(3) . ?
Co1 N2 1.955(2) 7_575 ?
Co1 N2 1.955(2) . ?
Co1 N1 1.963(2) . ?
Co1 N1 1.963(2) 7_575 ?
Co1 N4 1.976(3) . ?
N5 C4 1.331(5) . ?
N5 C5 1.341(5) . ?
C1 C2 1.387(5) . ?
C1 C5 1.391(5) . ?
C1 C7 1.511(6) . ?
C2 C3 1.368(6) . ?
C3 C4 1.376(6) . ?
C5 C6 1.517(6) . ?
C6 O1 1.228(5) . ?
C6 O2 1.254(5) . ?
C7 O3 1.248(3) . ?
C7 O3 1.248(3) 7_565 ?

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 N2 90.93(10) . 7_575 ?
N3 Co1 N2 90.93(10) . . ?
N2 Co1 N2 90.37(14) 7_575 . ?
N3 Co1 N1 88.62(9) . . ?
N2 Co1 N1 179.02(10) 7_575 . ?
N2 Co1 N1 88.77(10) . . ?
N3 Co1 N1 88.62(9) . 7_575 ?
N2 Co1 N1 88.77(10) 7_575 7_575 ?
N2 Co1 N1 179.02(10) . 7_575 ?
N1 Co1 N1 92.09(14) . 7_575 ?
N3 Co1 N4 179.83(14) . . ?
N2 Co1 N4 89.20(10) 7_575 . ?
N2 Co1 N4 89.19(10) . . ?
N1 Co1 N4 91.26(10) . . ?
N1 Co1 N4 91.26(10) 7_575 . ?
C4 N5 C5 118.7(4) . . ?
C2 C1 C5 117.8(4) . . ?
C2 C1 C7 118.0(4) . . ?
C5 C1 C7 124.3(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 118.8(4) . . ?
N5 C4 C3 122.6(4) . . ?
N5 C5 C1 122.2(4) . . ?
N5 C5 C6 116.0(3) . . ?
C1 C5 C6 121.8(4) . . ?
O1 C6 O2 124.2(4) . . ?
O1 C6 C5 118.7(4) . . ?
O2 C6 C5 117.1(4) . . ?
O3 C7 O3 125.2(4) . 7_565 ?
O3 C7 C1 117.4(2) . . ?
O3 C7 C1 117.4(2) 7_565 . ?

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 Cl2 0.89 2.46 3.285(2) 155.3 2_665
N1 H1B Cl2 0.89 2.51 3.366(2) 161.4 1_565
N1 H1C O2 0.89 2.58 3.230(3) 130.6 1_565
N1 H1C O3 0.89 2.19 3.000(3) 151.1 1_565
N4 H4B O1 0.89 2.14 2.962(5) 153.4 5_766
N4 H4C O3 0.89 2.53 3.407(4) 167.1 7_565
N2 H2A Cl2 0.89 2.52 3.294(2) 146.5 1_565
N2 H2B N5 0.89 2.28 3.139(4) 162.5 5_766
N2 H2B O1 0.89 2.42 3.034(4) 126.4 5_766
N2 H2C O2 0.89 2.09 2.954(3) 162.8 1_565
N3 H3A O4 0.89 2.19 2.924(4) 138.9 1_554
N3 H3B O3 0.89 2.27 3.140(4) 164.4 2_664
N3 H3C Cl2 0.89 2.59 3.4374(4) 160.0 .
C4 H4 O4 0.93 2.48 3.380(5) 162.8 5_767
O4 H4D O3 0.98 1.86 2.804(3) 159.6 1_565

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_4433_DM_729_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2021022'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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 H38 Cl Co2 N8 O15'
_chemical_formula_weight         711.83

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'
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                   7.4396(15)
_cell_length_b                   8.3675(19)
_cell_length_c                   24.286(3)
_cell_angle_alpha                87.060(15)
_cell_angle_beta                 83.102(15)
_cell_angle_gamma                66.39(2)
_cell_volume                     1375.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1322
_cell_measurement_theta_min      3.1390
_cell_measurement_theta_max      24.3670

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   0.88746
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.386
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlis
_exptl_absorpt_special_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.
;
_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            7932
_diffrn_reflns_av_unetI/netI     0.1658
_diffrn_reflns_av_R_equivalents  ?
_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       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7932
_reflns_number_gt                4713
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_refine_special_details          
;
 Refined as a 3-component twin.
;
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.9995 0.0034 0.0002 0.9040 -0.9950 0.0012 0.7911 -0.0117 -0.9990
3 -1.0001 -0.0010 0.0002 -0.8980 0.9990 -0.0020 -0.0058 0.0028 -0.9991
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1211P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7932
_refine_ls_number_parameters     372
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2332
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.992
_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 0.5000 0.5000 0.0198(8) Uani 1 2 d S . P . .
Co2 Co 0.0000 1.5000 0.0000 0.0220(8) Uani 1 2 d S . P . .
Co3 Co 0.3157(3) 0.6108(3) 0.24859(9) 0.0242(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9263(7) 0.3597(6) 0.24331(18) 0.0435(12) Uani 1 1 d . . . . .
C1 C 0.423(2) 0.839(2) 0.4332(7) 0.022(4) Uani 1 1 d . U . . .
H1 H 0.4916 0.7636 0.4039 0.027 Uiso 1 1 calc R U . . .
C2 C 0.347(2) 1.016(2) 0.4255(6) 0.021(3) Uani 1 1 d . U . . .
C3 C 0.235(2) 1.132(2) 0.4678(6) 0.025(4) Uani 1 1 d . U . . .
H3 H 0.1848 1.2518 0.4611 0.030 Uiso 1 1 calc R U . . .
C4 C 0.200(2) 1.069(2) 0.5193(6) 0.025(4) Uani 1 1 d . U . . .
C5 C 0.286(2) 0.888(2) 0.5274(7) 0.022(3) Uani 1 1 d . U . . .
H5 H 0.2676 0.8439 0.5625 0.027 Uiso 1 1 calc R U . . .
C6 C 0.387(2) 1.079(2) 0.3685(7) 0.027(4) Uani 1 1 d . U . . .
C7 C 0.076(2) 1.183(2) 0.5659(7) 0.023(3) Uani 1 1 d . U . . .
C8 C 0.258(2) 1.160(2) -0.0644(6) 0.027(4) Uani 1 1 d . U . . .
H8 H 0.2481 1.2369 -0.0941 0.032 Uiso 1 1 calc R U . . .
C9 C 0.380(2) 0.981(2) -0.0754(6) 0.027(4) Uani 1 1 d D U . . .
C10 C 0.382(2) 0.872(2) -0.0303(6) 0.018(3) Uani 1 1 d . U . . .
H10 H 0.4554 0.7524 -0.0343 0.021 Uiso 1 1 calc R U . . .
C11 C 0.279(2) 0.9347(19) 0.0196(6) 0.016(3) Uani 1 1 d D U . . .
C12 C 0.169(2) 1.110(2) 0.0246(6) 0.023(3) Uani 1 1 d . U . . .
H12 H 0.0970 1.1496 0.0587 0.027 Uiso 1 1 calc R U . . .
C13 C 0.498(2) 0.925(2) -0.1319(6) 0.022(4) Uani 1 1 d D U . . .
C14 C 0.276(2) 0.820(2) 0.0699(6) 0.021(3) Uani 1 1 d D U . . .
O1 O 0.4341(17) 0.9760(18) 0.3278(5) 0.045(3) Uani 1 1 d . U . . .
O2 O 0.3851(18) 1.2330(15) 0.3609(4) 0.036(3) Uani 1 1 d . U . . .
O3 O 0.0197(15) 1.3437(15) 0.5598(5) 0.034(3) Uani 1 1 d . U . . .
O4 O 0.0371(18) 1.1127(16) 0.6106(5) 0.043(3) Uani 1 1 d . U . . .
O5 O 0.4667(16) 1.0317(16) -0.1693(4) 0.037(3) Uani 1 1 d . U . . .
O6 O 0.6182(17) 0.7664(16) -0.1323(5) 0.040(3) Uani 1 1 d . U . . .
O7 O 0.3925(15) 0.6601(13) 0.0653(4) 0.028(3) Uani 1 1 d . U . . .
O8 O 0.1567(16) 0.8827(16) 0.1112(5) 0.036(3) Uani 1 1 d . U . . .
O9 O 0.3678(14) 0.4830(14) 0.4280(4) 0.026(3) Uani 1 1 d . . . . .
H9A H 0.2746 0.5925 0.4290 0.039 Uiso 1 1 d R U . . .
H9B H 0.3335 0.4093 0.4103 0.039 Uiso 1 1 d R U . . .
O10 O 0.7546(16) 0.4681(14) 0.4467(4) 0.032(3) Uani 1 1 d . U . . .
H10A H 0.8196 0.5367 0.4504 0.048 Uiso 1 1 d R U . . .
H10B H 0.8654 0.3521 0.4490 0.048 Uiso 1 1 d R U . . .
O11 O -0.2163(15) 1.4474(15) 0.0514(4) 0.037(3) Uani 1 1 d . . . . .
H11A H -0.1862 1.4160 0.0826 0.056 Uiso 1 1 d R U . . .
H11B H -0.3303 1.5334 0.0647 0.056 Uiso 1 1 d R U . . .
O12 O -0.1604(15) 1.5250(15) -0.0667(4) 0.028(3) Uani 1 1 d . . . . .
H12A H -0.1421 1.5933 -0.0925 0.041 Uiso 1 1 d R U . . .
H12B H -0.2793 1.5232 -0.0629 0.041 Uiso 1 1 d R U . . .
O13 O 0.918(2) 0.227(2) 0.3651(5) 0.086(5) Uani 1 1 d . . . . .
H13A H 0.9039 0.2681 0.3328 0.130 Uiso 1 1 d R U . . .
H13B H 0.9176 0.1260 0.3589 0.130 Uiso 1 1 d R U . . .
O14 O 0.7719(17) 0.8932(18) 0.2511(5) 0.065(4) Uani 1 1 d . . . . .
H14A H 0.7180 0.8220 0.2604 0.098 Uiso 1 1 d R U . . .
H14B H 0.7537 0.9605 0.2782 0.098 Uiso 1 1 d R U . . .
O15 O 0.1501(16) 0.7839(15) -0.1383(4) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.1219 0.8039 -0.1737 0.056 Uiso 1 1 d R U . . .
H15B H 0.2729 0.7806 -0.1395 0.056 Uiso 1 1 d R U . . .
N1 N 0.3947(17) 0.7743(17) 0.4859(5) 0.021(3) Uani 1 1 d . U . . .
N2 N 0.1556(16) 1.2303(16) -0.0160(5) 0.016(3) Uani 1 1 d . U . . .
N3 N 0.1464(18) 0.6150(19) 0.1941(5) 0.026(3) Uani 1 1 d . U . . .
H3A H 0.0337 0.6148 0.2111 0.032 Uiso 1 1 calc R U . . .
H3B H 0.2058 0.5214 0.1726 0.032 Uiso 1 1 calc R U . . .
H3C H 0.1214 0.7109 0.1734 0.032 Uiso 1 1 calc R U . . .
N4 N 0.1181(18) 0.5927(19) 0.3087(5) 0.034(4) Uani 1 1 d . . . . .
H4A H 0.0686 0.6894 0.3290 0.041 Uiso 1 1 calc R U . . .
H4B H 0.1760 0.5011 0.3301 0.041 Uiso 1 1 calc R U . . .
H4C H 0.0213 0.5794 0.2938 0.041 Uiso 1 1 calc R U . . .
N5 N 0.516(2) 0.621(2) 0.1889(5) 0.040(4) Uani 1 1 d . . . . .
H5A H 0.6340 0.5787 0.2014 0.048 Uiso 1 1 calc R U . . .
H5B H 0.4856 0.7312 0.1782 0.048 Uiso 1 1 calc R U . . .
H5C H 0.5186 0.5576 0.1602 0.048 Uiso 1 1 calc R U . . .
N6 N 0.185(2) 0.8733(16) 0.2489(6) 0.038(4) Uani 1 1 d . . . . .
H6A H 0.1935 0.9131 0.2813 0.046 Uiso 1 1 calc R U . . .
H6B H 0.0586 0.9071 0.2437 0.046 Uiso 1 1 calc R U . . .
H6C H 0.2451 0.9157 0.2217 0.046 Uiso 1 1 calc R U . . .
N7 N 0.447(2) 0.3530(17) 0.2459(5) 0.040(4) Uani 1 1 d . . . . .
H7A H 0.4116 0.3085 0.2774 0.061 Uiso 1 1 calc R U . . .
H7B H 0.5773 0.3205 0.2418 0.061 Uiso 1 1 calc R U . . .
H7C H 0.4110 0.3141 0.2175 0.061 Uiso 1 1 calc R U . . .
N8 N 0.4839(19) 0.611(2) 0.3054(5) 0.037(4) Uani 1 1 d . . . . .
H8A H 0.4912 0.7142 0.3057 0.056 Uiso 1 1 calc R U . . .
H8B H 0.6044 0.5282 0.2975 0.056 Uiso 1 1 calc R U . . .
H8C H 0.4323 0.5895 0.3385 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O10 2.092(9) 2_666 ?
Co1 O10 2.092(9) . ?
Co1 N1 2.131(13) . ?
Co1 N1 2.131(13) 2_666 ?
Co1 O9 2.143(10) . ?
Co1 O9 2.143(10) 2_666 ?
Co2 O12 2.079(9) 2_585 ?
Co2 O12 2.079(9) . ?
Co2 O11 2.091(9) . ?
Co2 O11 2.091(9) 2_585 ?
Co2 N2 2.115(12) 2_585 ?
Co2 N2 2.115(12) . ?
Co3 N3 1.923(12) . ?
Co3 N5 1.974(13) . ?
Co3 N8 1.970(12) . ?
Co3 N4 1.989(11) . ?
Co3 N7 1.981(13) . ?
Co3 N6 2.015(13) . ?
C1 C2 1.37(2) . ?
C1 N1 1.388(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.39(2) . ?
C2 C6 1.50(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C4 C7 1.48(2) . ?
C5 N1 1.367(19) . ?
C5 H5 0.9300 . ?
C6 O1 1.269(19) . ?
C6 O2 1.284(19) . ?
C7 O3 1.244(19) . ?
C7 O4 1.267(19) . ?
C8 N2 1.344(18) . ?
C8 C9 1.42(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.39(2) . ?
C9 C13 1.525(17) . ?
C10 C11 1.360(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.36(2) . ?
C11 C14 1.517(16) . ?
C12 N2 1.357(17) . ?
C12 H12 0.9300 . ?
C13 O5 1.215(18) . ?
C13 O6 1.269(19) . ?
C14 O8 1.238(17) . ?
C14 O7 1.274(18) . ?
O9 H9A 0.9000 . ?
O9 H9B 0.9000 . ?
O10 H10A 0.9000 . ?
O10 H10B 0.9950 . ?
O11 H11A 0.8166 . ?
O11 H11B 0.9000 . ?
O12 H12A 0.8604 . ?
O12 H12B 0.8847 . ?
O13 H13A 0.8416 . ?
O13 H13B 0.8725 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8500 . ?
O15 H15A 0.9001 . ?
O15 H15B 0.9000 . ?
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 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?

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
O10 Co1 O10 180.0 2_666 . ?
O10 Co1 N1 90.9(4) 2_666 . ?
O10 Co1 N1 89.1(4) . . ?
O10 Co1 N1 89.1(4) 2_666 2_666 ?
O10 Co1 N1 90.9(4) . 2_666 ?
N1 Co1 N1 180.0 . 2_666 ?
O10 Co1 O9 92.9(4) 2_666 . ?
O10 Co1 O9 87.1(4) . . ?
N1 Co1 O9 87.6(4) . . ?
N1 Co1 O9 92.4(4) 2_666 . ?
O10 Co1 O9 87.1(4) 2_666 2_666 ?
O10 Co1 O9 92.9(4) . 2_666 ?
N1 Co1 O9 92.4(4) . 2_666 ?
N1 Co1 O9 87.6(4) 2_666 2_666 ?
O9 Co1 O9 180.0(6) . 2_666 ?
O12 Co2 O12 180.0 2_585 . ?
O12 Co2 O11 90.8(4) 2_585 . ?
O12 Co2 O11 89.2(4) . . ?
O12 Co2 O11 89.2(4) 2_585 2_585 ?
O12 Co2 O11 90.8(4) . 2_585 ?
O11 Co2 O11 180.0 . 2_585 ?
O12 Co2 N2 90.5(4) 2_585 2_585 ?
O12 Co2 N2 89.5(4) . 2_585 ?
O11 Co2 N2 90.1(4) . 2_585 ?
O11 Co2 N2 89.9(4) 2_585 2_585 ?
O12 Co2 N2 89.5(4) 2_585 . ?
O12 Co2 N2 90.5(4) . . ?
O11 Co2 N2 89.9(4) . . ?
O11 Co2 N2 90.1(4) 2_585 . ?
N2 Co2 N2 180.0 2_585 . ?
N3 Co3 N5 90.1(5) . . ?
N3 Co3 N8 178.7(6) . . ?
N5 Co3 N8 90.8(5) . . ?
N3 Co3 N4 90.0(5) . . ?
N5 Co3 N4 178.3(6) . . ?
N8 Co3 N4 89.1(5) . . ?
N3 Co3 N7 91.8(6) . . ?
N5 Co3 N7 88.7(6) . . ?
N8 Co3 N7 89.2(6) . . ?
N4 Co3 N7 89.6(6) . . ?
N3 Co3 N6 87.4(6) . . ?
N5 Co3 N6 89.8(6) . . ?
N8 Co3 N6 91.7(6) . . ?
N4 Co3 N6 91.9(6) . . ?
N7 Co3 N6 178.3(6) . . ?
C2 C1 N1 118.3(15) . . ?
C2 C1 H1 120.9 . . ?
N1 C1 H1 120.9 . . ?
C1 C2 C3 122.5(15) . . ?
C1 C2 C6 116.4(15) . . ?
C3 C2 C6 121.1(16) . . ?
C2 C3 C4 119.4(16) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 117.7(15) . . ?
C3 C4 C7 122.9(16) . . ?
C5 C4 C7 119.4(15) . . ?
N1 C5 C4 122.8(14) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 O2 119.8(15) . . ?
O1 C6 C2 119.1(17) . . ?
O2 C6 C2 120.9(16) . . ?
O3 C7 O4 123.0(16) . . ?
O3 C7 C4 118.3(15) . . ?
O4 C7 C4 118.7(16) . . ?
N2 C8 C9 127.3(15) . . ?
N2 C8 H8 116.4 . . ?
C9 C8 H8 116.4 . . ?
C10 C9 C8 113.9(14) . . ?
C10 C9 C13 125.6(15) . . ?
C8 C9 C13 120.6(14) . . ?
C11 C10 C9 121.5(15) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 118.6(13) . . ?
C10 C11 C14 123.5(14) . . ?
C12 C11 C14 117.9(14) . . ?
N2 C12 C11 125.6(14) . . ?
N2 C12 H12 117.2 . . ?
C11 C12 H12 117.2 . . ?
O5 C13 O6 129.3(14) . . ?
O5 C13 C9 118.4(15) . . ?
O6 C13 C9 112.3(14) . . ?
O8 C14 O7 123.9(13) . . ?
O8 C14 C11 119.7(14) . . ?
O7 C14 C11 116.3(14) . . ?
Co1 O9 H9A 97.5 . . ?
Co1 O9 H9B 141.5 . . ?
H9A O9 H9B 112.2 . . ?
Co1 O10 H10A 119.8 . . ?
Co1 O10 H10B 114.7 . . ?
H10A O10 H10B 99.2 . . ?
Co2 O11 H11A 113.6 . . ?
Co2 O11 H11B 121.6 . . ?
H11A O11 H11B 92.0 . . ?
Co2 O12 H12A 113.7 . . ?
Co2 O12 H12B 122.9 . . ?
H12A O12 H12B 114.7 . . ?
H13A O13 H13B 97.8 . . ?
H14A O14 H14B 109.5 . . ?
H15A O15 H15B 104.3 . . ?
C5 N1 C1 119.2(14) . . ?
C5 N1 Co1 120.4(10) . . ?
C1 N1 Co1 120.2(11) . . ?
C8 N2 C12 113.0(13) . . ?
C8 N2 Co2 125.5(10) . . ?
C12 N2 Co2 121.3(10) . . ?
Co3 N3 H3A 109.5 . . ?
Co3 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Co3 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Co3 N4 H4A 109.5 . . ?
Co3 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co3 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co3 N5 H5A 109.5 . . ?
Co3 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co3 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 . . ?
Co3 N8 H8A 109.5 . . ?
Co3 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Co3 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?

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
C5 H5 O13 0.93 2.31 3.165(18) 153.2 2_666
C12 H12 O15 0.93 2.42 3.323(18) 163.3 2_575
O9 H9A O3 0.90 2.02 2.644(15) 125.1 2_576
O9 H9B O2 0.90 1.84 2.672(15) 152.7 1_545
O10 H10A O3 0.90 1.83 2.712(14) 165.4 2_676
O11 H11A O15 0.82 2.05 2.740(15) 142.3 2_575
O11 H11B O7 0.90 1.90 2.725(15) 151.0 1_465
O12 H12A O6 0.86 2.10 2.639(16) 120.0 1_465
O12 H12B O7 0.88 2.03 2.740(14) 136.5 2_575
O13 H13A Cl1 0.84 2.28 3.108(14) 169.5 .
O13 H13B O4 0.87 2.00 2.771(18) 146.0 2_666
O15 H15A Cl1 0.90 2.37 3.079(12) 135.1 2_665
O15 H15B O6 0.90 2.55 3.447(15) 174.1 .
N3 H3A Cl1 0.89 2.62 3.278(13) 131.8 1_455
N3 H3A O14 0.89 2.51 3.051(18) 119.6 1_455
N3 H3B O6 0.89 2.42 3.300(19) 167.9 2_665
N3 H3C O8 0.89 2.10 2.952(17) 160.4 .
N4 H4A O4 0.89 2.11 2.987(18) 169.7 2_576
N4 H4B O2 0.89 2.31 3.168(18) 162.6 1_545
N4 H4C Cl1 0.89 2.62 3.384(15) 144.4 1_455
N5 H5A Cl1 0.89 2.50 3.342(15) 157.1 .
N5 H5B O5 0.89 2.15 2.97(2) 153.9 2_675
N5 H5C O7 0.89 2.57 3.206(17) 129.1 .
N6 H6A O1 0.89 2.46 3.186(19) 138.9 .
N6 H6B O14 0.89 2.17 3.004(19) 156.4 1_455
N6 H6C O5 0.89 2.54 3.372(17) 155.7 2_675
N7 H7A O2 0.89 2.10 2.964(16) 162.6 1_545
N7 H7B Cl1 0.89 2.75 3.581(14) 156.3 .
N7 H7C O6 0.89 2.27 3.138(18) 164.9 2_665
N8 H8A O1 0.89 2.14 3.00(2) 161.5 .
N8 H8B Cl1 0.89 2.49 3.333(14) 158.9 .
N8 H8C O9 0.89 2.38 3.249(15) 166.9 .

_refine_diff_density_max         0.802
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.175

# start Validation Reply Form
_vrf_PLAT341_V_4433_DM_729_twin1_hklf5 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.  
RESPONSE:The crystal of compound 7 is three
twin components with domain ratios 
0.417(1)/0.226(2)/0.357(3), which affect the accuracy of atoms position.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_6437
_database_code_depnum_ccdc_archive 'CCDC 2021024'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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            'C23 H59 Co2 N12 O18.50 S3'
_chemical_formula_weight         1013.86

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5256(8)
_cell_length_b                   25.1559(13)
_cell_length_c                   13.7454(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.588(7)
_cell_angle_gamma                90
_cell_volume                     4318.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4278
_cell_measurement_theta_min      3.3510
_cell_measurement_theta_max      28.4600

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   0.84838
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.996
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84838
_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 15.991415.9914
_diffrn_reflns_number            14952
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.912
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7604
_reflns_number_gt                5651
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.1088P)²+14.7875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'derect methods'
_atom_sites_solution_secondary   'difference Fourier synthesis maps'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7604
_refine_ls_number_parameters     545
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.77607(6) 0.00786(3) 0.78060(6) 0.0307(2) Uani 1 1 d . . . . .
N1 N 0.6889(4) 0.0596(2) 0.6789(4) 0.0373(12) Uani 1 1 d . . . . .
H1A H 0.6748 0.0869 0.7127 0.056 Uiso 1 1 calc R U . . .
H1B H 0.6277 0.0444 0.6373 0.056 Uiso 1 1 calc R U . . .
H1C H 0.7241 0.0711 0.6400 0.056 Uiso 1 1 calc R U . . .
N2 N 0.6848(4) -0.0511(2) 0.7021(4) 0.0426(13) Uani 1 1 d . . . . .
H2A H 0.7255 -0.0763 0.6909 0.064 Uiso 1 1 calc R U . . .
H2B H 0.6383 -0.0392 0.6406 0.064 Uiso 1 1 calc R U . . .
H2C H 0.6495 -0.0645 0.7394 0.064 Uiso 1 1 calc R U . . .
N3 N 0.6832(4) 0.0156(2) 0.8599(4) 0.0387(12) Uani 1 1 d . . . . .
H3A H 0.7037 0.0438 0.9019 0.058 Uiso 1 1 calc R U . . .
H3B H 0.6882 -0.0134 0.8986 0.058 Uiso 1 1 calc R U . . .
H3C H 0.6157 0.0198 0.8151 0.058 Uiso 1 1 calc R U . . .
N4 N 0.8677(5) -0.0435(3) 0.8841(4) 0.0543(15) Uani 1 1 d . . . . .
H4A H 0.9338 -0.0421 0.8849 0.081 Uiso 1 1 calc R U . . .
H4B H 0.8415 -0.0762 0.8664 0.081 Uiso 1 1 calc R U . . .
H4C H 0.8694 -0.0356 0.9478 0.081 Uiso 1 1 calc R U . . .
N5 N 0.8710(4) 0.0635(2) 0.8643(4) 0.0423(13) Uani 1 1 d . . . . .
H5A H 0.9360 0.0591 0.8634 0.063 Uiso 1 1 calc R U . . .
H5B H 0.8751 0.0616 0.9304 0.063 Uiso 1 1 calc R U . . .
H5C H 0.8455 0.0951 0.8373 0.063 Uiso 1 1 calc R U . . .
N6 N 0.8624(4) 0.0015(2) 0.6950(4) 0.0378(12) Uani 1 1 d . . . . .
H6A H 0.9066 0.0291 0.7074 0.057 Uiso 1 1 calc R U . . .
H6B H 0.8196 0.0008 0.6271 0.057 Uiso 1 1 calc R U . . .
H6C H 0.9004 -0.0285 0.7116 0.057 Uiso 1 1 calc R U . . .
Co2 Co 0.47654(7) 0.22006(4) 0.44655(6) 0.0395(3) Uani 1 1 d . . . . .
N7 N 0.3883(5) 0.2350(2) 0.5267(5) 0.0533(15) Uani 1 1 d . . . . .
H7A H 0.3791 0.2053 0.5573 0.080 Uiso 1 1 calc R U . . .
H7B H 0.3249 0.2473 0.4835 0.080 Uiso 1 1 calc R U . . .
H7C H 0.4206 0.2592 0.5758 0.080 Uiso 1 1 calc R U . . .
N8 N 0.6046(5) 0.2374(3) 0.5710(5) 0.0645(18) Uani 1 1 d . . . . .
H8A H 0.6077 0.2724 0.5815 0.097 Uiso 1 1 calc R U . . .
H8B H 0.6627 0.2268 0.5608 0.097 Uiso 1 1 calc R U . . .
H8C H 0.6016 0.2210 0.6271 0.097 Uiso 1 1 calc R U . . .
N9 N 0.4701(6) 0.2937(3) 0.4014(6) 0.082(2) Uani 1 1 d . . . . .
H9A H 0.4238 0.3115 0.4208 0.123 Uiso 1 1 calc R U . . .
H9B H 0.4489 0.2949 0.3316 0.123 Uiso 1 1 calc R U . . .
H9C H 0.5347 0.3084 0.4311 0.123 Uiso 1 1 calc R U . . .
N10 N 0.3492(5) 0.2055(3) 0.3202(4) 0.0558(16) Uani 1 1 d . . . . .
H10A H 0.3621 0.1782 0.2855 0.084 Uiso 1 1 calc R U . . .
H10B H 0.3328 0.2341 0.2789 0.084 Uiso 1 1 calc R U . . .
H10C H 0.2947 0.1975 0.3386 0.084 Uiso 1 1 calc R U . . .
N11 N 0.4798(5) 0.1454(2) 0.4918(5) 0.0619(17) Uani 1 1 d . . . . .
H11A H 0.5127 0.1434 0.5615 0.093 Uiso 1 1 calc R U . . .
H11B H 0.5150 0.1258 0.4618 0.093 Uiso 1 1 calc R U . . .
H11C H 0.4131 0.1333 0.4724 0.093 Uiso 1 1 calc R U . . .
N12 N 0.5685(5) 0.1997(4) 0.3706(5) 0.093(3) Uani 1 1 d . . . . .
H12A H 0.6271 0.1836 0.4148 0.139 Uiso 1 1 calc R U . . .
H12B H 0.5870 0.2286 0.3444 0.139 Uiso 1 1 calc DR U . . .
H12C H 0.5328 0.1776 0.3182 0.139 Uiso 1 1 calc R U . . .
S1 S 0.60708(14) 0.00543(9) 0.39664(13) 0.0533(5) Uani 1 1 d . . . . .
O1 O 0.6746(4) -0.0155(3) 0.4966(4) 0.0741(18) Uani 1 1 d . . . . .
O2 O 0.5216(4) -0.0291(3) 0.3382(4) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.5690(6) 0.0588(3) 0.4046(5) 0.091(2) Uani 1 1 d . . . . .
O4 O 0.9235(4) -0.0231(3) 0.1247(4) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.8521(6) 0.0558(3) 0.0645(5) 0.090(2) Uani 1 1 d . . . . .
C1 C 0.6859(5) 0.0105(3) 0.3198(5) 0.0396(15) Uani 1 1 d . . . . .
C2 C 0.6641(6) 0.0497(3) 0.2458(6) 0.0555(19) Uani 1 1 d . . . . .
H2 H 0.6118 0.0752 0.2383 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7234(6) 0.0502(3) 0.1816(5) 0.0555(19) Uani 1 1 d . . . . .
H3 H 0.7084 0.0761 0.1295 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8021(5) 0.0142(3) 0.1927(5) 0.0474(17) Uani 1 1 d . . . . .
C5 C 0.8231(6) -0.0243(4) 0.2688(6) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.8760 -0.0495 0.2769 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7666(6) -0.0260(3) 0.3335(6) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.7827 -0.0516 0.3862 0.070 Uiso 1 1 calc R U . . .
C7 C 0.8646(6) 0.0167(4) 0.1233(5) 0.060(2) Uani 1 1 d . . . . .
S2 S 0.63576(15) 0.17968(7) 0.83060(14) 0.0490(5) Uani 1 1 d . . . . .
O6 O 0.6582(6) 0.2347(3) 0.8457(7) 0.104(3) Uani 1 1 d . . . . .
O7 O 0.7337(6) 0.1497(4) 0.8673(7) 0.123(3) Uani 1 1 d . . . . .
O8 O 0.5702(6) 0.1651(3) 0.7264(5) 0.110(3) Uani 1 1 d . . . . .
O9 O 0.3124(5) 0.0918(3) 1.0644(5) 0.0802(18) Uani 1 1 d . . . . .
O10 O 0.4285(6) 0.1361(2) 1.1967(5) 0.0831(19) Uani 1 1 d . . . . .
C8 C 0.5659(5) 0.1616(3) 0.9111(5) 0.0401(14) Uani 1 1 d . . . . .
C9 C 0.4929(6) 0.1204(3) 0.8812(6) 0.0528(18) Uani 1 1 d . . . . .
H9 H 0.4810 0.1017 0.8193 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4382(6) 0.1075(3) 0.9437(6) 0.0554(19) Uani 1 1 d . . . . .
H10 H 0.3871 0.0806 0.9222 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4572(5) 0.1333(3) 1.0377(6) 0.0463(16) Uani 1 1 d . . . . .
C12 C 0.5319(7) 0.1734(3) 1.0675(6) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.5462 0.1911 1.1309 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5863(7) 0.1877(3) 1.0038(6) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.6365 0.2150 1.0244 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3930(7) 0.1199(3) 1.1040(7) 0.057(2) Uani 1 1 d . . . . .
S3 S 0.86260(16) 0.16159(8) 0.61958(15) 0.0561(5) Uani 1 1 d . . . . .
O11 O 0.8772(6) 0.2146(3) 0.6601(5) 0.089(2) Uani 1 1 d . . . . .
O12 O 0.9018(6) 0.1224(3) 0.7032(5) 0.087(2) Uani 1 1 d . . . . .
O13 O 0.7538(5) 0.1506(3) 0.5513(5) 0.094(2) Uani 1 1 d . . . . .
O14 O 1.1062(5) 0.1160(2) 0.2818(5) 0.0725(16) Uani 1 1 d . . . . .
O15 O 1.2447(5) 0.1420(3) 0.4226(6) 0.0798(18) Uani 1 1 d . . . . .
C15 C 0.9437(5) 0.1532(3) 0.5453(5) 0.0426(15) Uani 1 1 d . . . . .
C16 C 1.0454(6) 0.1718(3) 0.5845(6) 0.062(2) Uani 1 1 d . . . . .
H16 H 1.0712 0.1900 0.6484 0.074 Uiso 1 1 calc R U . . .
C17 C 1.1107(6) 0.1638(3) 0.5293(7) 0.062(2) Uani 1 1 d . . . . .
H17 H 1.1811 0.1759 0.5577 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0745(5) 0.1386(3) 0.4343(6) 0.0443(16) Uani 1 1 d . . . . .
C19 C 0.9727(6) 0.1191(3) 0.3968(6) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.9469 0.1014 0.3325 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9060(6) 0.1251(4) 0.4528(7) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.8377 0.1103 0.4278 0.078 Uiso 1 1 calc R U . . .
C21 C 1.1480(7) 0.1320(3) 0.3757(7) 0.057(2) Uani 1 1 d . . . . .
O16 O 0.6920(7) 0.2769(4) 0.3223(8) 0.129(3) Uani 1 1 d . . . . .
H16A H 0.6897 0.2967 0.3687 0.193 Uiso 1 1 calc DR U . . .
C22 C 0.7970(10) 0.2626(7) 0.3440(15) 0.153(7) Uani 1 1 d . . . . .
H22A H 0.8176 0.2370 0.4012 0.184 Uiso 1 1 calc R U . . .
H22B H 0.8409 0.2940 0.3706 0.184 Uiso 1 1 calc R U . . .
C23 C 0.8267(18) 0.2398(8) 0.2593(14) 0.196(9) Uani 1 1 d . . . . .
H23A H 0.9019 0.2320 0.2869 0.294 Uiso 1 1 calc R U . . .
H23B H 0.7869 0.2076 0.2335 0.294 Uiso 1 1 calc R U . . .
H23C H 0.8103 0.2649 0.2027 0.294 Uiso 1 1 calc R U . . .
O17 O 0.1456(6) 0.1345(3) 0.8980(8) 0.127(3) Uani 1 1 d . . . . .
H17A H 0.2011 0.1336 0.9622 0.190 Uiso 1 1 d R U . . .
H17B H 0.1099 0.1066 0.8944 0.190 Uiso 1 1 d R U . . .
O18 O 0.9450(8) 0.1562(3) 0.1060(6) 0.135(4) Uani 1 1 d . . . . .
H18A H 1.0077 0.1562 0.1726 0.202 Uiso 1 1 d R U . . .
H18B H 0.9291 0.1197 0.0937 0.202 Uiso 1 1 d R U . . .
O19 O 0.6611(14) 0.3384(8) 0.6210(12) 0.130(6) Uani 0.5 1 d . . P . .
H19A H 0.7009 0.3491 0.5896 0.195 Uiso 0.5 1 d R U P . .
H19B H 0.6516 0.3634 0.6582 0.195 Uiso 0.5 1 d R U 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 1.942(5) . ?
Co1 N5 1.948(5) . ?
Co1 N6 1.957(5) . ?
Co1 N3 1.963(5) . ?
Co1 N2 1.966(5) . ?
Co1 N4 1.969(5) . ?
Co2 N9 1.945(7) . ?
Co2 N7 1.946(5) . ?
Co2 N10 1.954(6) . ?
Co2 N8 1.960(6) . ?
Co2 N11 1.974(6) . ?
Co2 N12 1.974(6) . ?
S1 O2 1.423(6) . ?
S1 O1 1.426(6) . ?
S1 O3 1.457(7) . ?
S1 C1 1.771(6) . ?
O4 C7 1.273(11) . ?
O5 C7 1.242(11) . ?
C1 C2 1.365(10) . ?
C1 C6 1.383(10) . ?
C2 C3 1.403(10) . ?
C3 C4 1.361(10) . ?
C4 C5 1.373(11) . ?
C4 C7 1.500(9) . ?
C5 C6 1.377(10) . ?
S2 O8 1.414(6) . ?
S2 O6 1.416(6) . ?
S2 O7 1.437(7) . ?
S2 C8 1.769(6) . ?
O9 C14 1.237(10) . ?
O10 C14 1.245(10) . ?
C8 C13 1.364(9) . ?
C8 C9 1.380(10) . ?
C9 C10 1.371(10) . ?
C10 C11 1.378(10) . ?
C11 C12 1.375(10) . ?
C11 C14 1.519(9) . ?
C12 C13 1.390(10) . ?
S3 O11 1.429(6) . ?
S3 O13 1.436(6) . ?
S3 O12 1.452(6) . ?
S3 C15 1.775(6) . ?
O14 C21 1.260(10) . ?
O15 C21 1.242(10) . ?
C15 C16 1.353(10) . ?
C15 C20 1.370(10) . ?
C16 C17 1.384(10) . ?
C17 C18 1.362(10) . ?
C18 C19 1.362(10) . ?
C18 C21 1.509(9) . ?
C19 C20 1.401(10) . ?
O16 C22 1.382(15) . ?
C22 C23 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 91.4(2) . . ?
N1 Co1 N6 87.7(2) . . ?
N5 Co1 N6 90.2(2) . . ?
N1 Co1 N3 89.6(2) . . ?
N5 Co1 N3 91.1(2) . . ?
N6 Co1 N3 177.0(2) . . ?
N1 Co1 N2 91.8(2) . . ?
N5 Co1 N2 176.8(2) . . ?
N6 Co1 N2 90.1(2) . . ?
N3 Co1 N2 88.8(2) . . ?
N1 Co1 N4 178.5(2) . . ?
N5 Co1 N4 87.4(3) . . ?
N6 Co1 N4 91.4(2) . . ?
N3 Co1 N4 91.4(2) . . ?
N2 Co1 N4 89.4(3) . . ?
N9 Co2 N7 92.0(3) . . ?
N9 Co2 N10 88.8(3) . . ?
N7 Co2 N10 91.0(3) . . ?
N9 Co2 N8 89.0(3) . . ?
N7 Co2 N8 89.5(3) . . ?
N10 Co2 N8 177.8(3) . . ?
N9 Co2 N11 178.8(3) . . ?
N7 Co2 N11 87.1(3) . . ?
N10 Co2 N11 90.4(3) . . ?
N8 Co2 N11 91.8(3) . . ?
N9 Co2 N12 92.2(4) . . ?
N7 Co2 N12 175.7(4) . . ?
N10 Co2 N12 90.0(3) . . ?
N8 Co2 N12 89.7(3) . . ?
N11 Co2 N12 88.7(4) . . ?
O2 S1 O1 113.6(4) . . ?
O2 S1 O3 111.8(4) . . ?
O1 S1 O3 112.4(4) . . ?
O2 S1 C1 104.6(3) . . ?
O1 S1 C1 106.9(3) . . ?
O3 S1 C1 106.8(4) . . ?
C2 C1 C6 121.0(6) . . ?
C2 C1 S1 119.3(5) . . ?
C6 C1 S1 119.7(5) . . ?
C1 C2 C3 117.6(7) . . ?
C4 C3 C2 122.3(7) . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 C7 120.6(7) . . ?
C5 C4 C7 120.8(7) . . ?
C4 C5 C6 120.7(7) . . ?
C5 C6 C1 119.7(7) . . ?
O5 C7 O4 124.0(7) . . ?
O5 C7 C4 118.5(8) . . ?
O4 C7 C4 117.3(8) . . ?
O8 S2 O6 114.7(5) . . ?
O8 S2 O7 110.7(6) . . ?
O6 S2 O7 110.2(6) . . ?
O8 S2 C8 106.8(4) . . ?
O6 S2 C8 107.2(3) . . ?
O7 S2 C8 106.7(4) . . ?
C13 C8 C9 120.3(6) . . ?
C13 C8 S2 119.7(5) . . ?
C9 C8 S2 119.9(5) . . ?
C10 C9 C8 119.2(6) . . ?
C9 C10 C11 121.6(7) . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 C14 120.5(7) . . ?
C10 C11 C14 121.0(7) . . ?
C11 C12 C13 120.5(7) . . ?
C8 C13 C12 119.8(7) . . ?
O9 C14 O10 124.4(7) . . ?
O9 C14 C11 118.2(7) . . ?
O10 C14 C11 117.3(8) . . ?
O11 S3 O13 112.8(5) . . ?
O11 S3 O12 111.9(4) . . ?
O13 S3 O12 111.0(4) . . ?
O11 S3 C15 108.1(3) . . ?
O13 S3 C15 107.8(3) . . ?
O12 S3 C15 104.8(4) . . ?
C16 C15 C20 120.5(7) . . ?
C16 C15 S3 119.2(5) . . ?
C20 C15 S3 120.2(5) . . ?
C15 C16 C17 119.7(7) . . ?
C18 C17 C16 121.6(7) . . ?
C17 C18 C19 118.0(6) . . ?
C17 C18 C21 119.7(7) . . ?
C19 C18 C21 122.3(7) . . ?
C18 C19 C20 121.6(7) . . ?
C15 C20 C19 118.4(7) . . ?
O15 C21 O14 124.4(7) . . ?
O15 C21 C18 118.6(8) . . ?
O14 C21 C18 117.0(7) . . ?
O16 C22 C23 119.7(15) . . ?

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 O7 0.89 2.52 3.318(11) 149.7 .
N1 H1A O8 0.89 2.47 3.294(11) 153.8 .
N1 H1B O2 0.89 2.21 2.869(7) 131.0 3_656
N1 H1C O13 0.89 2.46 3.205(9) 142.3 .
N2 H2A O14 0.89 2.38 3.197(8) 152.6 3_756
N2 H2A O15 0.89 2.41 3.214(8) 150.2 3_756
N2 H2B O1 0.89 2.29 2.917(7) 126.8 .
N2 H2C O10 0.89 2.42 3.238(8) 153.8 3_657
N3 H3A O5 0.89 2.38 3.036(8) 130.5 1_556
N3 H3B O9 0.89 2.04 2.887(8) 159.4 3_657
N3 H3C O2 0.89 2.22 3.067(8) 158.4 3_656
N4 H4B O14 0.89 2.60 3.043(8) 111.7 3_756
N4 H4B O9 0.89 2.63 3.039(8) 109.1 3_657
N4 H4B O19 0.89 2.16 2.99(2) 156.0 2_646
N4 H4C O4 0.89 2.28 3.140(8) 163.4 1_556
N5 H5A O4 0.89 2.05 2.908(8) 160.3 3_756
N5 H5B O5 0.89 1.99 2.867(7) 168.4 1_556
N5 H5C O7 0.89 2.20 2.867(9) 131.8 .
N5 H5C O12 0.89 2.35 2.825(7) 113.4 .
N6 H6A O4 0.89 2.56 3.051(8) 115.5 3_756
N6 H6A O12 0.89 2.35 3.082(9) 140.0 .
N6 H6B O1 0.89 2.13 2.958(7) 154.9 .
N6 H6C O14 0.89 2.21 2.984(8) 145.7 3_756
N7 H7A O15 0.89 2.58 3.026(9) 111.5 1_455
N7 H7B O6 0.89 2.37 3.241(11) 168.0 4_565
N7 H7C O18 0.89 2.17 2.938(9) 144.3 4_566
N8 H8A O19 0.89 1.81 2.67(2) 160.9 .
N8 H8B O13 0.89 2.31 3.055(10) 141.4 .
N8 H8C S2 0.89 2.85 3.724(7) 167.4 .
N8 H8C O8 0.89 2.11 2.976(9) 163.0 .
N9 H9A O7 0.89 2.58 3.365(12) 147.6 4_565
N9 H9A O18 0.89 2.58 3.217(12) 129.0 4_566
N9 H9B S3 0.89 2.90 3.749(8) 158.9 4_565
N9 H9B O11 0.89 2.19 3.070(11) 169.2 4_565
N9 H9B O12 0.89 2.64 3.287(10) 129.9 4_565
N9 H9C O17 0.89 2.25 2.999(11) 141.9 4_665
N9 H9C O19 0.89 2.62 3.326(19) 136.5 .
N10 H10A O10 0.89 2.06 2.912(8) 158.7 1_554
N10 H10B O11 0.89 2.33 3.110(8) 145.6 4_565
N10 H10C O6 0.89 2.54 3.123(9) 123.6 4_565
N10 H10C O15 0.89 2.08 2.839(9) 142.1 1_455
N11 H11A O8 0.89 2.16 3.018(9) 160.8 .
N11 H11B O3 0.89 2.10 2.958(8) 160.4 .
N11 H11C O15 0.89 2.12 2.949(9) 154.2 1_455
N12 H12A O13 0.89 2.16 3.032(11) 165.6 .
N12 H12B O16 0.89 1.98 2.802(13) 153.4 .
N12 H12C O10 0.89 2.01 2.894(11) 169.5 1_554
C16 H16 O16 0.93 2.47 3.361(13) 161.8 4_666
O16 H16A O17 0.82 1.92 2.637(13) 145.0 4_665
O17 H17A O9 0.91 1.93 2.741(11) 146.9 .
O17 H17A O19 0.91 2.54 3.068(19) 117.2 4_566
O17 H17B O4 0.84 2.14 2.933(12) 155.8 3_656
O18 H18A O14 0.98 1.88 2.751(10) 147.3 .
O18 H18B O5 0.94 1.87 2.782(11) 160.6 .
O19 H19A O9 0.85 2.24 3.016(18) 151.8 4_665
O19 H19A O17 0.85 2.48 3.068(19) 126.8 4_665
O19 H19B N4 0.85 2.40 2.99(2) 127.0 2_656
O19 H19B O14 0.85 2.08 2.831(18) 146.6 4_566

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_Comp6n2_5
_database_code_depnum_ccdc_archive 'CCDC 2021021'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 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            'C168 H438 Cl Co19 N90 O180'
_chemical_formula_weight         7755.18

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.3469(3)
_cell_length_b                   28.3469(3)
_cell_length_c                   34.2636(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     23843.8(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13010
_cell_measurement_theta_min      2.0230
_cell_measurement_theta_max      27.7400

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             12138
_exptl_transmission_factor_min   0.86490
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.091
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrystAlias Pro'
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_reflns_number            45956
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.762
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             45956
_reflns_number_gt                32480
_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  
;
SHELX-97 (Sheldrick, 2008)
;
_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)+(0.1050P)²+15.3567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         45956
_refine_ls_number_parameters     758
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1838
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.997
_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 0.66910(2) 0.83236(2) 0.48656(2) 0.01855(17) Uani 1 1 d . U . . .
Co2 Co 1.0000 1.0000 0.15254(2) 0.0185(2) Uani 1 3 d S TU P . .
Co3 Co 0.51731(2) 0.55344(2) 0.38956(2) 0.02615(18) Uani 1 1 d . U . . .
Co4 Co 0.8333 0.6667 0.6667 0.0143(2) Uani 1 2 d S U P . .
Co5 Co 0.3333 0.6667 0.6667 0.0124(3) Uani 1 6 d S TU P . .
Co6 Co 1.0000 1.0000 0.5000 0.0740(8) Uani 1 6 d S TU P A 1
N15 N 1.0000 1.0000 0.4424(4) 0.108(4) Uani 1 3 d S TU P A 1
N16 N 0.9644(10) 1.0444(9) 0.5074(7) 0.081(6) Uani 0.3333 1 d . U P A 1
N17 N 0.9286(8) 0.9317(7) 0.5056(7) 0.085(7) Uani 0.3333 1 d . U P A 1
O1 O 0.74027(12) 0.86318(12) 0.45322(8) 0.0292(7) Uani 1 1 d . U . . .
O2 O 0.82632(14) 0.88218(16) 0.45529(12) 0.0586(11) Uani 1 1 d . U . . .
O3 O 0.68079(12) 0.73081(13) 0.62713(8) 0.0339(7) Uani 1 1 d . U . . .
O4 O 0.75215(12) 0.71858(13) 0.62390(9) 0.0354(8) Uani 1 1 d . U . . .
O5 O 0.63702(12) 0.87153(12) 0.45397(8) 0.0278(7) Uani 1 1 d . U . . .
O6 O 0.61879(14) 0.93944(14) 0.45467(10) 0.0474(9) Uani 1 1 d . U . . .
O7 O 0.79804(14) 0.96335(14) 0.61507(10) 0.0474(9) Uani 1 1 d . U . . .
O8 O 0.76980(14) 1.02234(13) 0.62883(10) 0.0459(9) Uani 1 1 d . U . . .
O9 O 0.63073(12) 0.76228(12) 0.45242(8) 0.0275(7) Uani 1 1 d . U . . .
O10 O 0.56055(13) 0.67731(13) 0.45031(9) 0.0404(8) Uani 1 1 d . U . . .
O11 O 0.53706(11) 0.82462(11) 0.61566(8) 0.0265(7) Uani 1 1 d . U . . .
O12 O 0.47105(11) 0.73838(11) 0.62374(8) 0.0262(7) Uani 1 1 d . U . . .
O13 O 0.95954(12) 0.92811(12) 0.11991(8) 0.0282(7) Uani 1 1 d . U . . .
O14 O 0.89308(13) 0.84091(13) 0.12358(10) 0.0446(9) Uani 1 1 d . U . . .
O15 O 0.87326(12) 1.00418(12) 0.27922(9) 0.0352(8) Uani 1 1 d . U . . .
O16 O 0.80279(13) 0.92098(14) 0.28873(10) 0.0548(10) Uani 1 1 d . U . . .
N1 N 0.71768(13) 0.80933(13) 0.52035(9) 0.0191(7) Uani 1 1 d . U . . .
N2 N 0.69333(13) 0.90486(13) 0.51967(9) 0.0216(7) Uani 1 1 d . U . . .
N3 N 0.59601(13) 0.78282(12) 0.51869(9) 0.0178(7) Uani 1 1 d . U . . .
N4 N 0.92723(13) 0.95339(13) 0.18526(9) 0.0196(7) Uani 1 1 d . U . . .
N5 N 0.55796(14) 0.57000(14) 0.43882(10) 0.0335(9) Uani 1 1 d . U . . .
H5A H 0.5390 0.5427 0.4562 0.050 Uiso 1 1 calc R U . . .
H5B H 0.5627 0.6019 0.4487 0.050 Uiso 1 1 calc R U . . .
H5C H 0.5910 0.5731 0.4344 0.050 Uiso 1 1 calc R U . . .
N6 N 0.55808(14) 0.63104(14) 0.37633(10) 0.0301(9) Uani 1 1 d . U . . .
H6A H 0.5603 0.6511 0.3977 0.045 Uiso 1 1 calc R U . . .
H6B H 0.5407 0.6380 0.3568 0.045 Uiso 1 1 calc R U . . .
H6C H 0.5922 0.6401 0.3684 0.045 Uiso 1 1 calc R U . . .
N7 N 0.47647(18) 0.53754(15) 0.34036(12) 0.0475(11) Uani 1 1 d . U . . .
H7A H 0.4762 0.5088 0.3283 0.071 Uiso 1 1 calc R U . . .
H7B H 0.4926 0.5672 0.3245 0.071 Uiso 1 1 calc R U . . .
H7C H 0.4416 0.5292 0.3454 0.071 Uiso 1 1 calc R U . . .
N8 N 0.47755(16) 0.47593(15) 0.40283(12) 0.0396(10) Uani 1 1 d . U . . .
H8A H 0.4720 0.4721 0.4291 0.059 Uiso 1 1 d R U . . .
H8B H 0.4973 0.4602 0.3953 0.059 Uiso 1 1 d R U . . .
H8C H 0.4449 0.4595 0.3903 0.059 Uiso 1 1 d R U . . .
N9 N 0.57390(16) 0.54410(15) 0.36318(11) 0.0386(10) Uani 1 1 d . U . . .
H9A H 0.5686 0.5425 0.3369 0.058 Uiso 1 1 d R U . . .
H9B H 0.5719 0.5127 0.3715 0.058 Uiso 1 1 d R U . . .
H9C H 0.6073 0.5728 0.3690 0.058 Uiso 1 1 d R U . . .
N10 N 0.46116(14) 0.56297(15) 0.41622(12) 0.0398(10) Uani 1 1 d . U . . .
H10A H 0.4276 0.5351 0.4097 0.060 Uiso 1 1 calc R U . . .
H10B H 0.4641 0.5952 0.4088 0.060 Uiso 1 1 calc R U . . .
H10C H 0.4658 0.5631 0.4425 0.060 Uiso 1 1 calc R U . . .
N11 N 0.76992(13) 0.62523(14) 0.63328(10) 0.0260(8) Uani 1 1 d . U . . .
H11A H 0.7686 0.6477 0.6148 0.039 Uiso 1 1 calc R U . . .
H11B H 0.7391 0.6109 0.6480 0.039 Uiso 1 1 calc R U . . .
H11C H 0.7724 0.5979 0.6214 0.039 Uiso 1 1 calc R U . . .
N12 N 0.85970(14) 0.73196(14) 0.63435(10) 0.0294(8) Uani 1 1 d . U . . .
H12A H 0.8857 0.7342 0.6177 0.044 Uiso 1 1 d R U . . .
H12B H 0.8741 0.7620 0.6499 0.044 Uiso 1 1 d R U . . .
H12C H 0.8315 0.7300 0.6204 0.044 Uiso 1 1 d R U . . .
N13 N 0.87536(14) 0.64215(14) 0.63649(10) 0.0268(8) Uani 1 1 d . U . . .
H13A H 0.8526 0.6143 0.6206 0.040 Uiso 1 1 calc R U . . .
H13B H 0.8925 0.6305 0.6530 0.040 Uiso 1 1 calc R U . . .
H13C H 0.9006 0.6702 0.6218 0.040 Uiso 1 1 calc R U . . .
N14 N 0.36626(13) 0.73275(12) 0.63479(9) 0.0200(7) Uani 1 1 d . U . . .
H14A H 0.3754 0.7622 0.6503 0.030 Uiso 1 1 calc R U . . .
H14B H 0.3420 0.7303 0.6163 0.030 Uiso 1 1 calc R U . . .
H14C H 0.3967 0.7366 0.6229 0.030 Uiso 1 1 calc R U . . .
C1 C 0.76725(16) 0.82649(16) 0.50498(11) 0.0215(9) Uani 1 1 d . U . . .
C2 C 0.80416(16) 0.81410(17) 0.52157(12) 0.0255(9) Uani 1 1 d . U . . .
H2 H 0.8387 0.8263 0.5098 0.031 Uiso 1 1 calc R U . . .
C3 C 0.78996(16) 0.78365(17) 0.55553(12) 0.0239(9) Uani 1 1 d . U . . .
H3 H 0.8145 0.7740 0.5671 0.029 Uiso 1 1 calc R U . . .
C4 C 0.73975(16) 0.76727(15) 0.57263(11) 0.0189(8) Uani 1 1 d . U . . .
C5 C 0.70473(16) 0.78102(15) 0.55380(11) 0.0196(8) Uani 1 1 d . U . . .
H5 H 0.6701 0.7698 0.5652 0.023 Uiso 1 1 calc R U . . .
C6 C 0.77922(18) 0.85992(18) 0.46783(13) 0.0290(10) Uani 1 1 d . U . . .
C7 C 0.72333(17) 0.73627(17) 0.61076(11) 0.0235(9) Uani 1 1 d . U . . .
C8 C 0.67439(16) 0.93633(16) 0.50515(12) 0.0236(9) Uani 1 1 d . U . . .
C9 C 0.68571(18) 0.98513(17) 0.52217(13) 0.0301(10) Uani 1 1 d . U . . .
H9 H 0.6722 1.0067 0.5109 0.036 Uiso 1 1 calc R U . . .
C10 C 0.71660(18) 1.00210(17) 0.55542(13) 0.0310(10) Uani 1 1 d . U . . .
H10 H 0.7242 1.0352 0.5677 0.037 Uiso 1 1 calc R U . . .
C11 C 0.73687(17) 0.97036(16) 0.57119(12) 0.0257(9) Uani 1 1 d . U . . .
C12 C 0.72398(16) 0.92193(16) 0.55221(12) 0.0239(9) Uani 1 1 d . U . . .
H12 H 0.7374 0.8999 0.5627 0.029 Uiso 1 1 calc R U . . .
C13 C 0.64078(17) 0.91474(17) 0.46829(12) 0.0269(10) Uani 1 1 d . U . . .
C14 C 0.77130(19) 0.98683(18) 0.60775(14) 0.0339(11) Uani 1 1 d . U . . .
C15 C 0.56453(16) 0.73338(15) 0.50265(11) 0.0195(8) Uani 1 1 d . U . . .
C16 C 0.51510(16) 0.69543(16) 0.51832(12) 0.0246(9) Uani 1 1 d . U . . .
H16 H 0.4940 0.6609 0.5063 0.030 Uiso 1 1 calc R U . . .
C17 C 0.49668(16) 0.70837(16) 0.55183(11) 0.0221(9) Uani 1 1 d . U . . .
H17 H 0.4627 0.6828 0.5631 0.027 Uiso 1 1 calc R U . . .
C18 C 0.52858(15) 0.75928(15) 0.56881(11) 0.0173(8) Uani 1 1 d . U . . .
C19 C 0.57801(15) 0.79528(15) 0.55126(11) 0.0181(8) Uani 1 1 d . U . . .
H19 H 0.6000 0.8301 0.5628 0.022 Uiso 1 1 calc R U . . .
C20 C 0.58658(18) 0.72298(17) 0.46537(11) 0.0234(9) Uani 1 1 d . U . . .
C21 C 0.51082(15) 0.77526(16) 0.60555(11) 0.0200(9) Uani 1 1 d . U . . .
C22 C 0.89611(16) 0.90215(16) 0.17160(12) 0.0229(9) Uani 1 1 d . U . . .
C23 C 0.84773(17) 0.86535(17) 0.18926(13) 0.0297(10) Uani 1 1 d . U . . .
H23 H 0.8269 0.8293 0.1794 0.036 Uiso 1 1 calc R U . . .
C24 C 0.82999(17) 0.88156(18) 0.22146(13) 0.0298(10) Uani 1 1 d . U . . .
H24 H 0.7965 0.8569 0.2337 0.036 Uiso 1 1 calc R U . . .
C25 C 0.86144(16) 0.93405(17) 0.23574(12) 0.0247(9) Uani 1 1 d . U . . .
C26 C 0.91017(16) 0.96844(16) 0.21663(11) 0.0216(9) Uani 1 1 d . U . . .
H26 H 0.9323 1.0043 0.2264 0.026 Uiso 1 1 calc R U . . .
C27 C 0.91764(17) 0.88881(18) 0.13546(12) 0.0259(10) Uani 1 1 d . U . . .
C28 C 0.84399(18) 0.95413(19) 0.27097(13) 0.0312(11) Uani 1 1 d . U . . .
O1W O 0.84777(19) 1.02519(17) 0.35170(12) 0.0647(11) Uani 1 1 d D U . . .
H1W1 H 0.857(2) 1.013(3) 0.3280(11) 0.097 Uiso 1 1 d D U . . .
H2W1 H 0.878(2) 1.023(3) 0.3647(15) 0.097 Uiso 1 1 d D U . . .
O2W O 0.46665(14) 0.53736(16) 0.50484(10) 0.0616(11) Uani 1 1 d . U . . .
H1W2 H 0.4992 0.5588 0.5122 0.092 Uiso 1 1 d R U . . .
H2W2 H 0.4477 0.5524 0.5099 0.092 Uiso 1 1 d R U . . .
O3W O 0.57565(13) 0.60944(15) 0.52941(10) 0.0579(10) Uani 1 1 d . U . . .
H1W3 H 0.5762 0.6286 0.5518 0.087 Uiso 1 1 d R U . . .
H2W3 H 0.6083 0.6091 0.5329 0.087 Uiso 1 1 d R U . . .
O4W O 0.58215(14) 0.67264(17) 0.59071(11) 0.0700(13) Uani 1 1 d . U . . .
H1W4 H 0.6050 0.6828 0.6050 0.105 Uiso 1 1 d R U . . .
H2W4 H 0.5561 0.6618 0.6017 0.105 Uiso 1 1 d R U . . .
O5W O 0.64934(13) 0.65573(13) 0.68753(9) 0.0407(8) Uani 1 1 d . U . . .
H1W5 H 0.6619 0.6732 0.6630 0.061 Uiso 1 1 d R U . . .
H2W5 H 0.6664 0.6386 0.6973 0.061 Uiso 1 1 d R U . . .
O6W O 0.50720(12) 0.83808(12) 0.68847(9) 0.0355(8) Uani 1 1 d . U . . .
H1W6 H 0.5136 0.8361 0.6630 0.053 Uiso 1 1 d R U . . .
H2W6 H 0.4754 0.8309 0.6905 0.053 Uiso 1 1 d R U . . .
O7W O 0.89460(13) 0.78908(14) 0.05479(11) 0.0558(11) Uani 1 1 d . U . . .
H1W7 H 0.9277 0.8080 0.0480 0.084 Uiso 1 1 d R U . . .
H2W7 H 0.8939 0.8069 0.0753 0.084 Uiso 1 1 d R U . . .
O8W O 0.64002(13) 0.87419(14) 0.65020(12) 0.0559(10) Uani 1 1 d . U . . .
H1W8 H 0.6465 0.9086 0.6519 0.084 Uiso 1 1 d R U . . .
H2W8 H 0.6045 0.8558 0.6396 0.084 Uiso 1 1 d R U . . .
Cl1 Cl 0.9425(7) 1.0678(6) 0.4210(5) 0.089(5) Uani 0.1667 1 d . U P B 1
O9W O 0.9436(5) 1.0732(5) 0.4354(3) 0.068(4) Uiso 0.5821 1 d . . P C 2
O10W O 0.65172(16) 0.55493(19) 0.43935(13) 0.0468(17) Uani 0.799(10) 1 d . U P
D 1
O19W O 0.6652(7) 0.5893(8) 0.4156(6) 0.050(7) Uiso 0.201(10) 1 d . . P D 2
O11W O 0.8724(4) 0.9636(3) 0.4008(2) 0.054(2) Uani 0.5972 1 d . U P E 1
O12W O 0.3656(3) 0.4556(4) 0.3922(2) 0.065(2) Uani 0.666(12) 1 d . U P F 1
O13W O 0.3588(6) 0.4254(7) 0.3861(5) 0.065(2) Uani 0.334(12) 1 d . U P F 2
O14W O 0.3529(5) 0.5149(4) 0.3562(3) 0.079(3) Uani 0.5284 1 d . U P G 2
O15W O 0.9821(4) 1.0575(4) 0.2959(3) 0.064(3) Uiso 0.4399 1 d . . P . .
O16W O 0.3217(6) 0.5057(6) 0.3480(5) 0.079(5) Uiso 0.3623 1 d . . P . .
O17W O 0.8560(9) 0.9359(9) 0.3877(6) 0.070(6) Uiso 0.2898 1 d . . P E 1
O18W O 0.8911(7) 1.0176(6) 0.6614(5) 0.075(4) Uiso 0.2715 1 d . . P H 1
O20W O 0.9792(9) 1.0298(10) 0.3047(8) 0.082(7) Uiso 0.2084 1 d . . P I -1
O21W O 1.0027(13) 1.0661(13) 0.3466(11) 0.085(10) Uiso 0.1645 1 d . . P I 1
O22W O 0.9908(19) 1.058(2) 0.3254(17) 0.097(14) Uiso 0.1359 1 d . . P I 1
O23W O 0.0433(16) -0.0110(16) 0.3799(13) 0.095(11) Uiso 0.1314 1 d . . P J -2
O24W O 0.8792(17) 0.945(2) 0.3916(13) 0.062(12) Uiso 0.138 1 d . . P E 1
O25W O 0.0000 0.0000 0.3626(7) 0.116(7) Uiso 0.4518 3 d S . P J 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 O5 2.078(3) . ?
Co1 O9 2.083(3) . ?
Co1 O1 2.092(3) . ?
Co1 N1 2.136(3) . ?
Co1 N3 2.137(3) . ?
Co1 N2 2.138(3) . ?
Co2 O13 2.093(3) 3_675 ?
Co2 O13 2.093(3) 2_765 ?
Co2 O13 2.093(3) . ?
Co2 N4 2.129(3) . ?
Co2 N4 2.129(3) 3_675 ?
Co2 N4 2.129(3) 2_765 ?
Co3 N8 1.956(4) . ?
Co3 N6 1.959(3) . ?
Co3 N5 1.964(3) . ?
Co3 N7 1.966(4) . ?
Co3 N10 1.968(4) . ?
Co3 N9 1.971(4) . ?
Co4 N13 1.949(3) . ?
Co4 N13 1.950(3) 13_666 ?
Co4 N11 1.951(3) . ?
Co4 N11 1.951(3) 13_666 ?
Co4 N12 1.956(3) 13_666 ?
Co4 N12 1.956(3) . ?
Co5 N14 1.956(3) 3_565 ?
Co5 N14 1.956(3) . ?
Co5 N14 1.956(3) 15_556 ?
Co5 N14 1.956(3) 14_456 ?
Co5 N14 1.956(3) 13_566 ?
Co5 N14 1.956(3) 2_665 ?
Co6 N15 1.974(13) 10_776 ?
Co6 N15 1.974(13) . ?
Co6 N16 1.984(13) 12_656 ?
Co6 N16 1.984(13) 3_675 ?
Co6 N16 1.984(13) 11_566 ?
Co6 N16 1.984(13) 2_765 ?
Co6 N16 1.984(13) 10_776 ?
Co6 N16 1.984(13) . ?
Co6 N17 1.991(15) 10_776 ?
Co6 N17 1.991(15) 12_656 ?
Co6 N17 1.991(15) 3_675 ?
Co6 N17 1.991(15) 2_765 ?
N16 N17 0.975(16) 3_675 ?
N16 N17 1.160(18) 11_566 ?
N17 N16 0.975(16) 2_765 ?
N17 N16 1.160(18) 12_656 ?
O1 C6 1.257(5) . ?
O2 C6 1.234(5) . ?
O3 C7 1.267(5) . ?
O4 C7 1.237(5) . ?
O5 C13 1.273(5) . ?
O6 C13 1.238(5) . ?
O7 C14 1.259(5) . ?
O8 C14 1.257(5) . ?
O9 C20 1.269(5) . ?
O10 C20 1.238(5) . ?
O11 C21 1.261(5) . ?
O12 C21 1.255(5) . ?
O13 C27 1.270(5) . ?
O14 C27 1.245(5) . ?
O15 C28 1.267(5) . ?
O16 C28 1.233(5) . ?
N1 C5 1.341(5) . ?
N1 C1 1.343(5) . ?
N2 C8 1.346(5) . ?
N2 C12 1.346(5) . ?
N3 C19 1.346(5) . ?
N3 C15 1.346(5) . ?
N4 C26 1.333(5) . ?
N4 C22 1.351(5) . ?
C1 C2 1.382(6) . ?
C1 C6 1.520(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.387(5) . ?
C4 C5 1.393(5) . ?
C4 C7 1.512(5) . ?
C8 C9 1.383(6) . ?
C8 C13 1.515(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.393(6) . ?
C11 C14 1.511(6) . ?
C15 C16 1.379(6) . ?
C15 C20 1.514(5) . ?
C16 C17 1.385(6) . ?
C17 C18 1.391(5) . ?
C18 C19 1.391(5) . ?
C18 C21 1.507(5) . ?
C22 C23 1.380(6) . ?
C22 C27 1.510(6) . ?
C23 C24 1.383(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.393(6) . ?
C25 C28 1.519(6) . ?
O11W O24W 0.71(4) . ?
O11W O17W 0.82(2) . ?
O14W O16W 0.836(14) . ?
O15W O20W 0.80(2) . ?
O15W O22W 1.04(6) . ?
O15W O21W 1.81(4) . ?
O16W O18W 1.271(19) 8_654 ?
O17W O24W 0.59(4) . ?
O18W O16W 1.271(19) 6_565 ?
O18W O21W 1.57(3) 12_656 ?
O18W O22W 1.77(5) 12_656 ?
O20W O22W 0.99(5) . ?
O20W O21W 1.70(4) . ?
O21W O22W 0.79(5) . ?
O21W O18W 1.57(3) 11_566 ?
O22W O18W 1.77(5) 11_566 ?
O23W O25W 1.53(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
O5 Co1 O9 92.78(11) . . ?
O5 Co1 O1 94.11(11) . . ?
O9 Co1 O1 91.50(11) . . ?
O5 Co1 N1 167.44(12) . . ?
O9 Co1 N1 97.01(11) . . ?
O1 Co1 N1 77.83(11) . . ?
O5 Co1 N3 95.08(11) . . ?
O9 Co1 N3 77.89(11) . . ?
O1 Co1 N3 166.28(12) . . ?
N1 Co1 N3 94.67(12) . . ?
O5 Co1 N2 77.73(12) . . ?
O9 Co1 N2 168.11(12) . . ?
O1 Co1 N2 96.26(12) . . ?
N1 Co1 N2 93.43(12) . . ?
N3 Co1 N2 95.64(12) . . ?
O13 Co2 O13 94.12(11) 3_675 2_765 ?
O13 Co2 O13 94.12(11) 3_675 . ?
O13 Co2 O13 94.12(11) 2_765 . ?
O13 Co2 N4 94.33(11) 3_675 . ?
O13 Co2 N4 168.66(11) 2_765 . ?
O13 Co2 N4 77.75(12) . . ?
O13 Co2 N4 77.75(12) 3_675 3_675 ?
O13 Co2 N4 94.33(11) 2_765 3_675 ?
O13 Co2 N4 168.66(11) . 3_675 ?
N4 Co2 N4 94.83(12) . 3_675 ?
O13 Co2 N4 168.66(12) 3_675 2_765 ?
O13 Co2 N4 77.75(12) 2_765 2_765 ?
O13 Co2 N4 94.33(11) . 2_765 ?
N4 Co2 N4 94.83(12) . 2_765 ?
N4 Co2 N4 94.83(12) 3_675 2_765 ?
N8 Co3 N6 179.21(16) . . ?
N8 Co3 N5 90.49(16) . . ?
N6 Co3 N5 89.10(15) . . ?
N8 Co3 N7 89.95(16) . . ?
N6 Co3 N7 90.46(16) . . ?
N5 Co3 N7 179.35(16) . . ?
N8 Co3 N10 89.71(16) . . ?
N6 Co3 N10 90.96(15) . . ?
N5 Co3 N10 89.23(16) . . ?
N7 Co3 N10 90.30(18) . . ?
N8 Co3 N9 90.36(16) . . ?
N6 Co3 N9 88.97(15) . . ?
N5 Co3 N9 90.39(16) . . ?
N7 Co3 N9 90.08(17) . . ?
N10 Co3 N9 179.61(18) . . ?
N13 Co4 N13 180.0 . 13_666 ?
N13 Co4 N11 91.02(14) . . ?
N13 Co4 N11 88.98(14) 13_666 . ?
N13 Co4 N11 88.99(14) . 13_666 ?
N13 Co4 N11 91.01(14) 13_666 13_666 ?
N11 Co4 N11 180.0 . 13_666 ?
N13 Co4 N12 88.60(15) . 13_666 ?
N13 Co4 N12 91.40(15) 13_666 13_666 ?
N11 Co4 N12 87.77(15) . 13_666 ?
N11 Co4 N12 92.23(15) 13_666 13_666 ?
N13 Co4 N12 91.41(15) . . ?
N13 Co4 N12 88.59(15) 13_666 . ?
N11 Co4 N12 92.23(15) . . ?
N11 Co4 N12 87.77(15) 13_666 . ?
N12 Co4 N12 180.0 13_666 . ?
N14 Co5 N14 91.83(13) 3_565 . ?
N14 Co5 N14 180.00(16) 3_565 15_556 ?
N14 Co5 N14 88.17(13) . 15_556 ?
N14 Co5 N14 88.17(13) 3_565 14_456 ?
N14 Co5 N14 88.17(13) . 14_456 ?
N14 Co5 N14 91.83(13) 15_556 14_456 ?
N14 Co5 N14 88.17(13) 3_565 13_566 ?
N14 Co5 N14 180.0 . 13_566 ?
N14 Co5 N14 91.83(13) 15_556 13_566 ?
N14 Co5 N14 91.83(13) 14_456 13_566 ?
N14 Co5 N14 91.84(13) 3_565 2_665 ?
N14 Co5 N14 91.83(13) . 2_665 ?
N14 Co5 N14 88.16(13) 15_556 2_665 ?
N14 Co5 N14 180.0 14_456 2_665 ?
N14 Co5 N14 88.17(13) 13_566 2_665 ?
N15 Co6 N15 180.0 10_776 . ?
N15 Co6 N16 97.4(7) 10_776 12_656 ?
N15 Co6 N16 82.6(7) . 12_656 ?
N15 Co6 N16 82.6(7) 10_776 3_675 ?
N15 Co6 N16 97.4(7) . 3_675 ?
N16 Co6 N16 180.0 12_656 3_675 ?
N15 Co6 N16 97.4(7) 10_776 11_566 ?
N15 Co6 N16 82.6(7) . 11_566 ?
N16 Co6 N16 118.4(3) 12_656 11_566 ?
N16 Co6 N16 61.6(3) 3_675 11_566 ?
N15 Co6 N16 82.6(7) 10_776 2_765 ?
N15 Co6 N16 97.4(7) . 2_765 ?
N16 Co6 N16 61.6(3) 12_656 2_765 ?
N16 Co6 N16 118.4(3) 3_675 2_765 ?
N16 Co6 N16 180.0 11_566 2_765 ?
N15 Co6 N16 97.4(7) 10_776 10_776 ?
N15 Co6 N16 82.6(7) . 10_776 ?
N16 Co6 N16 118.4(3) 12_656 10_776 ?
N16 Co6 N16 61.6(3) 3_675 10_776 ?
N16 Co6 N16 118.4(3) 11_566 10_776 ?
N16 Co6 N16 61.6(3) 2_765 10_776 ?
N15 Co6 N16 82.6(7) 10_776 . ?
N15 Co6 N16 97.4(7) . . ?
N16 Co6 N16 61.6(3) 12_656 . ?
N16 Co6 N16 118.4(3) 3_675 . ?
N16 Co6 N16 61.6(3) 11_566 . ?
N16 Co6 N16 118.4(3) 2_765 . ?
N16 Co6 N16 179.999(13) 10_776 . ?
N15 Co6 N17 95.5(7) 10_776 10_776 ?
N15 Co6 N17 84.5(7) . 10_776 ?
N16 Co6 N17 146.1(5) 12_656 10_776 ?
N16 Co6 N17 33.9(5) 3_675 10_776 ?
N16 Co6 N17 28.4(5) 11_566 10_776 ?
N16 Co6 N17 151.6(5) 2_765 10_776 ?
N16 Co6 N17 90.7(5) 10_776 10_776 ?
N16 Co6 N17 89.3(5) . 10_776 ?
N15 Co6 N17 95.5(7) 10_776 12_656 ?
N15 Co6 N17 84.5(7) . 12_656 ?
N16 Co6 N17 90.7(5) 12_656 12_656 ?
N16 Co6 N17 89.3(5) 3_675 12_656 ?
N16 Co6 N17 146.1(5) 11_566 12_656 ?
N16 Co6 N17 33.9(5) 2_765 12_656 ?
N16 Co6 N17 28.4(5) 10_776 12_656 ?
N16 Co6 N17 151.6(5) . 12_656 ?
N17 Co6 N17 119.1(3) 10_776 12_656 ?
N15 Co6 N17 84.5(7) 10_776 3_675 ?
N15 Co6 N17 95.5(7) . 3_675 ?
N16 Co6 N17 89.3(5) 12_656 3_675 ?
N16 Co6 N17 90.7(5) 3_675 3_675 ?
N16 Co6 N17 33.9(5) 11_566 3_675 ?
N16 Co6 N17 146.1(5) 2_765 3_675 ?
N16 Co6 N17 151.6(5) 10_776 3_675 ?
N16 Co6 N17 28.4(5) . 3_675 ?
N17 Co6 N17 60.9(2) 10_776 3_675 ?
N17 Co6 N17 180.0 12_656 3_675 ?
N15 Co6 N17 84.5(7) 10_776 2_765 ?
N15 Co6 N17 95.5(7) . 2_765 ?
N16 Co6 N17 151.6(5) 12_656 2_765 ?
N16 Co6 N17 28.4(5) 3_675 2_765 ?
N16 Co6 N17 89.3(5) 11_566 2_765 ?
N16 Co6 N17 90.7(5) 2_765 2_765 ?
N16 Co6 N17 33.9(5) 10_776 2_765 ?
N16 Co6 N17 146.1(5) . 2_765 ?
N17 Co6 N17 60.9(2) 10_776 2_765 ?
N17 Co6 N17 60.9(2) 12_656 2_765 ?
N17 Co6 N17 119.1(3) 3_675 2_765 ?
N17 N16 N17 142(2) 3_675 11_566 ?
N17 N16 Co6 76.2(13) 3_675 . ?
N17 N16 Co6 73.4(11) 11_566 . ?
N16 N17 N16 144(2) 2_765 12_656 ?
N16 N17 Co6 75.4(13) 2_765 . ?
N16 N17 Co6 72.7(11) 12_656 . ?
C6 O1 Co1 116.8(3) . . ?
C13 O5 Co1 117.3(3) . . ?
C20 O9 Co1 117.2(2) . . ?
C27 O13 Co2 116.5(3) . . ?
C5 N1 C1 118.4(3) . . ?
C5 N1 Co1 128.4(3) . . ?
C1 N1 Co1 113.2(3) . . ?
C8 N2 C12 117.9(3) . . ?
C8 N2 Co1 113.5(3) . . ?
C12 N2 Co1 128.6(3) . . ?
C19 N3 C15 118.1(3) . . ?
C19 N3 Co1 128.7(3) . . ?
C15 N3 Co1 113.2(2) . . ?
C26 N4 C22 118.5(3) . . ?
C26 N4 Co2 128.3(3) . . ?
C22 N4 Co2 113.2(3) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 C6 114.9(3) . . ?
C2 C1 C6 122.8(4) . . ?
C1 C2 C3 118.9(4) . . ?
C2 C3 C4 119.6(4) . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 120.5(3) . . ?
N1 C5 C4 122.9(4) . . ?
O2 C6 O1 126.1(4) . . ?
O2 C6 C1 117.2(4) . . ?
O1 C6 C1 116.7(4) . . ?
O4 C7 O3 124.8(4) . . ?
O4 C7 C4 118.4(4) . . ?
O3 C7 C4 116.8(3) . . ?
N2 C8 C9 122.5(4) . . ?
N2 C8 C13 114.8(4) . . ?
C9 C8 C13 122.7(4) . . ?
C10 C9 C8 119.3(4) . . ?
C9 C10 C11 119.5(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C14 120.1(4) . . ?
C10 C11 C14 122.1(4) . . ?
N2 C12 C11 123.0(4) . . ?
O6 C13 O5 125.1(4) . . ?
O6 C13 C8 118.6(4) . . ?
O5 C13 C8 116.3(3) . . ?
O8 C14 O7 125.4(4) . . ?
O8 C14 C11 116.7(4) . . ?
O7 C14 C11 117.9(4) . . ?
N3 C15 C16 122.6(4) . . ?
N3 C15 C20 115.1(3) . . ?
C16 C15 C20 122.3(4) . . ?
C15 C16 C17 119.1(4) . . ?
C16 C17 C18 119.1(4) . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 C21 121.3(3) . . ?
C19 C18 C21 120.4(3) . . ?
N3 C19 C18 122.7(4) . . ?
O10 C20 O9 125.7(4) . . ?
O10 C20 C15 117.8(4) . . ?
O9 C20 C15 116.5(3) . . ?
O12 C21 O11 125.0(4) . . ?
O12 C21 C18 117.4(3) . . ?
O11 C21 C18 117.6(3) . . ?
N4 C22 C23 121.9(4) . . ?
N4 C22 C27 115.1(4) . . ?
C23 C22 C27 122.9(4) . . ?
C22 C23 C24 119.2(4) . . ?
C23 C24 C25 119.5(4) . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C28 121.8(4) . . ?
C26 C25 C28 120.4(4) . . ?
N4 C26 C25 123.1(4) . . ?
O14 C27 O13 126.0(4) . . ?
O14 C27 C22 117.8(4) . . ?
O13 C27 C22 116.3(4) . . ?
O16 C28 O15 125.7(4) . . ?
O16 C28 C25 117.9(4) . . ?
O15 C28 C25 116.3(4) . . ?
O24W O11W O17W 45(3) . . ?
O20W O15W O22W 63(3) . . ?
O20W O15W O21W 69(3) . . ?
O22W O15W O21W 7(3) . . ?
O24W O17W O11W 58(5) . . ?
O16W O18W O21W 150(2) 6_565 12_656 ?
O16W O18W O22W 124(2) 6_565 12_656 ?
O21W O18W O22W 26.4(18) 12_656 12_656 ?
O15W O20W O22W 70(4) . . ?
O15W O20W O21W 85(3) . . ?
O22W O20W O21W 15(4) . . ?
O22W O21W O18W 91(5) . 11_566 ?
O22W O21W O20W 19(4) . . ?
O18W O21W O20W 109(2) 11_566 . ?
O22W O21W O15W 9(4) . . ?
O18W O21W O15W 82.8(18) 11_566 . ?
O20W O21W O15W 26.3(10) . . ?
O21W O22W O20W 146(8) . . ?
O21W O22W O15W 164(8) . . ?
O20W O22W O15W 47(3) . . ?
O21W O22W O18W 63(5) . 11_566 ?
O20W O22W O18W 149(5) . 11_566 ?
O15W O22W O18W 103(4) . 11_566 ?
O17W O24W O11W 77(6) . . ?

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
N5 H5A O2W 0.91 2.59 3.206(5) 125.9 .
N5 H5A O2W 0.91 2.57 3.369(5) 147.3 10_666
N5 H5B O10 0.91 2.17 3.031(5) 157.8 .
N5 H5C O10W 0.91 2.03 2.895(5) 157.4 .
N6 H6A O10 0.91 1.95 2.839(5) 165.6 .
N6 H6B O1W 0.91 2.16 3.056(6) 169.1 16_665
N6 H6C O5W 0.91 2.24 3.152(5) 174.8 8_654
N7 H7A O8W 0.91 2.00 2.880(5) 160.9 8_654
N7 H7B O1W 0.91 2.24 2.957(5) 135.8 16_665
N7 H7C O12W 0.91 2.66 3.335(8) 131.8 .
N8 H8A O3W 0.91 2.46 3.142(5) 131.7 10_666
N8 H8C O12W 0.91 2.19 2.950(8) 140.0 .
N8 H8C O13W 0.91 2.13 2.982(15) 154.8 .
N9 H9A O3 0.91 2.35 2.978(5) 126.5 8_654
N9 H9C O5W 0.91 2.33 3.147(5) 149.0 8_654
N9 H9C O19W 0.91 2.16 2.871(18) 133.8 .
N10 H10A O12W 0.91 2.14 3.005(9) 159.4 .
N10 H10B O15 0.91 2.10 3.003(5) 171.6 16_665
N10 H10C O2W 0.91 2.26 3.144(5) 163.6 .
N11 H11A O4 0.91 2.30 2.948(4) 127.8 .
N11 H11A O5 0.91 2.37 3.018(4) 127.8 12_656
N11 H11B O8 0.91 2.29 3.147(5) 156.1 14_456
N11 H11C O16 0.91 2.11 2.944(5) 152.6 6_565
N12 H12A O1 0.91 2.46 3.031(4) 121.3 12_656
N12 H12A O8 0.91 2.47 3.153(5) 132.1 2_765
N12 H12B O16 0.91 2.36 3.180(5) 150.4 12_656
N12 H12B O17W 0.91 2.64 3.14(2) 115.0 12_656
N12 H12C O4 0.91 2.11 2.900(5) 144.9 .
N13 H13A O9 0.91 2.54 3.059(4) 116.6 12_656
N13 H13A O16 0.91 2.18 2.953(5) 141.8 6_565
N13 H13B O4 0.91 2.15 2.991(4) 154.1 13_666
N13 H13C O8 0.91 2.20 2.955(5) 139.9 2_765
N14 H14A O12 0.91 2.28 3.109(4) 150.8 15_556
N14 H14B O12 0.91 2.33 2.989(4) 129.4 2_665
N14 H14B O13 0.91 2.52 3.022(4) 115.4 16_665
N14 H14C O12 0.91 2.08 2.919(4) 152.2 .
O1W H1W1 O15 0.97(4) 1.78(4) 2.734(5) 166(5) .
O1W H2W1 Cl1 1.00(4) 2.52(5) 3.326(18) 137(4) .
O1W H2W1 O11W 1.00(4) 2.02(6) 2.754(8) 128(5) .
O1W H2W1 O24W 1.00(4) 2.40(7) 3.13(4) 130(5) .
O2W H1W2 O3W 0.85 2.00 2.849(5) 179.7 .
O2W H2W2 O14 0.85 2.19 2.978(5) 152.7 18_545
O3W H1W3 O4W 0.94 1.78 2.706(5) 172.7 .
O3W H2W3 O6 0.94 1.94 2.869(5) 170.6 12_656
O4W H1W4 O3 0.74 2.03 2.736(5) 158.4 .
O4W H2W4 O6W 0.74 2.10 2.791(4) 154.6 14_456
O5W H1W5 O3 0.95 1.90 2.776(4) 153.3 .
O5W H2W5 O8 0.91 1.91 2.784(5) 161.0 14_456
O6W H1W6 O11 0.90 1.84 2.722(4) 165.3 .
O6W H2W6 O12 0.82 2.00 2.804(4) 164.0 15_556
O7W H1W7 O6W 0.85 1.99 2.798(4) 158.2 6_564
O7W H2W7 O14 0.87 1.92 2.789(5) 174.3 .
O8W H1W8 O5W 0.90 1.94 2.836(5) 170.2 15_556
O8W H2W8 O11 0.95 1.85 2.791(4) 175.1 .

_refine_diff_density_max         1.860
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.109

# start Validation Reply Form
_vrf_PLAT043_Comp6n2_5           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      90.70 Check 
RESPONSE:This difference is due to non-localized hydrogen atoms of 
disordered water molecules with partial occupancy.
;
_vrf_PLAT430_Comp6n2_5           
;
PROBLEM: Short Inter D...A Contact  O2       ..O17W     .       2.67 Ang.  
RESPONSE:This short Inter D...A contact as well as a others in Alert B 
correspond to hydrogen bonds with disordered water molecules with 
partial occupancy for which hydrogen atoms were not localised.
;
####################################################################### 
# 
# 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_14sd075a
_database_code_depnum_ccdc_archive 'CCDC 2021018'
loop_
_audit_author_name
_audit_author_address
'Paulina Bourosh'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'Co H18 N6, 2(Cl), C8 H5 O4, 3[H2O]'
_chemical_formula_sum            'C8 H29 Cl2 Co N6 O7'
_chemical_formula_weight         451.194
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      12
_cell_length_a                   12.7503(3)
_cell_length_b                   6.96314(16)
_cell_length_c                   22.1399(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.180(2)
_cell_angle_gamma                90
_cell_volume                     1965.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7490
_cell_measurement_theta_min      1.8060
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       rod
_exptl_crystal_F_000             947.279
_exptl_crystal_size_max          0.4033
_exptl_crystal_size_mid          0.0643
_exptl_crystal_size_min          0.0496
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11039
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1651
_reflns_number_total             1989
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_refine_diff_density_max         0.4175
_refine_diff_density_min         -0.5008
_refine_diff_density_rms         0.0725
_refine_ls_d_res_high            0.8256
_refine_ls_d_res_low             6.6422
_refine_ls_goodness_of_fit_ref   1.0388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.0388
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+2.4690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0888
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All N(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 N1(H1a,H1b), N2(H2b,H2c,H2d), N3(H3a,H3b), N4(H4a,H4b,H4c)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2a), C3(H3), C4(H4), C5(H5)
2.c Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.0 0.0 1.0 0.02208(18) Uani 1.000000 4 S T P
Co2 Co 0.5 0.5 1.0 0.02584(18) Uani 1.000000 4 S T P
Cl1 Cl 1.10951(8) 0.5 0.91588(4) 0.0411(3) Uani 1.000000 2 S T P
Cl2 Cl 0.82439(7) 0.5 0.49464(5) 0.0432(3) Uani 1.000000 2 S T P
N1 N 1.0728(2) 0.0 0.92289(13) 0.0362(8) Uani 1.000000 2 S T P
H1a H 1.1034(2) 0.11235 0.91174(13) 0.0543(11) Uiso 1.000000 1 R . .
H1b H 1.0261(2) 0.0 0.89124(13) 0.0543(11) Uiso 1.000000 2 RS T P
N2 N 0.90580(15) 0.1983(3) 0.96845(9) 0.0328(5) Uani 1.000000 1 . . .
H2b H 0.88643(15) 0.2940(3) 0.99395(9) 0.0491(8) Uiso 1.000000 1 R . .
H2c H 0.93837(15) 0.2795(3) 0.94263(9) 0.0491(8) Uiso 1.000000 1 R . .
H2d H 0.85540(15) 0.1770(3) 0.93951(9) 0.0491(8) Uiso 1.000000 1 R . .
N3 N 0.6530(2) 0.5 1.00624(14) 0.0385(8) Uani 1.000000 2 S T P
H3a H 0.6862(2) 0.5 0.97014(14) 0.0578(12) Uiso 1.000000 2 RS T P
H3b H 0.6729(2) 0.60842 1.02634(14) 0.0578(12) Uiso 1.000000 1 R . .
N4 N 0.50924(17) 0.3010(3) 0.93785(9) 0.0354(5) Uani 1.000000 1 . . .
H4a H 0.54400(17) 0.1973(3) 0.95319(9) 0.0530(8) Uiso 1.000000 1 R . .
H4b H 0.53935(17) 0.3367(3) 0.90268(9) 0.0530(8) Uiso 1.000000 1 R . .
H4c H 0.45056(17) 0.2296(3) 0.93050(9) 0.0530(8) Uiso 1.000000 1 R . .
O1 O 0.7726(2) 0.5 0.89496(11) 0.0536(8) Uani 1.000000 2 S T P
O2 O 0.6271(2) 0.5 0.84141(11) 0.0418(7) Uani 1.000000 2 S T P
H2 H 0.6080(2) 0.5 0.80489(11) 0.0627(10) Uiso 1.000000 2 RS T P
O3 O 0.5691(2) 0.5 0.73815(11) 0.0473(7) Uani 1.000000 2 S T P
O4 O 0.6313(2) 0.5 0.64696(11) 0.0440(7) Uani 1.000000 2 S T P
C1 C 0.7933(3) 0.5 0.78863(14) 0.0273(8) Uani 1.000000 2 S T P
C2 C 0.9005(3) 0.5 0.80070(16) 0.0370(9) Uani 1.000000 2 S T P
H2a H 0.9243(3) 0.5 0.84164(16) 0.0444(11) Uiso 1.000000 2 RS T P
C3 C 0.9743(3) 0.5 0.75556(17) 0.0423(10) Uani 1.000000 2 S T P
H3 H 1.0472(3) 0.5 0.76545(17) 0.0507(12) Uiso 1.000000 2 RS T P
C4 C 0.9401(3) 0.5 0.69610(17) 0.0402(9) Uani 1.000000 2 S T P
H4 H 0.9895(3) 0.5 0.66457(17) 0.0482(11) Uiso 1.000000 2 RS T P
C5 C 0.8341(3) 0.5 0.68235(15) 0.0345(9) Uani 1.000000 2 S T P
H5 H 0.8120(3) 0.5 0.64112(15) 0.0415(10) Uiso 1.000000 2 RS T P
C6 C 0.7583(3) 0.5 0.72690(15) 0.0274(8) Uani 1.000000 2 S T P
C7 C 0.7279(3) 0.5 0.84520(16) 0.0333(9) Uani 1.000000 2 S T P
C8 C 0.6468(3) 0.5 0.70190(15) 0.0325(8) Uani 1.000000 2 S T P


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 1.960(3) . y
Co1 N1 1.960(3) 2_757 y
Co1 N2 1.9502(19) 3_757 y
Co1 N2 1.9502(19) . y
Co1 N2 1.9502(19) 4 y
Co1 N2 1.9502(19) 2_757 y
Co2 N3 1.953(3) 2_657 y
Co2 N3 1.953(3) . y
Co2 N4 1.958(2) . y
Co2 N4 1.958(2) 3_667 y
Co2 N4 1.958(2) 2_657 y
Co2 N4 1.958(2) 4_565 y
N1 H1a 0.9103 . ?
N1 H1a 0.9103 4 ?
N1 H1b 0.9106 . ?
N2 H2b 0.9107 . ?
N2 H2c 0.9103 . ?
N2 H2d 0.9102 . ?
N3 H3a 0.9119 . ?
N3 H3b 0.9099 4_565 ?
N3 H3b 0.9099 . ?
N4 H4a 0.9094 . ?
N4 H4b 0.9098 . ?
N4 H4c 0.9100 . ?
O1 C7 1.230(4) . ?
O2 H2 0.8400 . ?
O2 C7 1.285(4) . ?
O3 C8 1.287(4) . ?
O4 C8 1.228(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.429(5) . ?
C1 C7 1.519(5) . ?
C2 H2a 0.9500 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C6 C8 1.515(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
N1 Co1 N1 180.0 2_757 . y
N2 Co1 N1 90.72(9) . 2_757 y
N2 Co1 N1 89.28(9) 3_757 2_757 y
N2 Co1 N1 90.72(9) 2_757 . y
N2 Co1 N1 90.72(9) 3_757 . y
N2 Co1 N1 89.28(9) 2_757 2_757 y
N2 Co1 N1 89.28(9) 4 . y
N2 Co1 N1 89.28(9) . . y
N2 Co1 N1 90.72(9) 4 2_757 y
N2 Co1 N2 180.0 3_757 . y
N2 Co1 N2 89.83(12) 4 3_757 y
N2 Co1 N2 90.17(12) 4 . y
N2 Co1 N2 89.83(12) . 2_757 y
N2 Co1 N2 90.17(12) 3_757 2_757 y
N2 Co1 N2 180.0 4 2_757 y
N3 Co2 N3 180.0 2_657 . y
N4 Co2 N3 88.58(9) 4_565 . y
N4 Co2 N3 88.58(9) 2_657 2_657 y
N4 Co2 N3 88.58(9) 3_667 2_657 y
N4 Co2 N3 91.42(9) 4_565 2_657 y
N4 Co2 N3 91.42(9) 3_667 . y
N4 Co2 N3 88.58(9) . . y
N4 Co2 N3 91.42(9) 2_657 . y
N4 Co2 N3 91.42(9) . 2_657 y
N4 Co2 N4 89.91(12) 2_657 . y
N4 Co2 N4 90.09(12) 3_667 2_657 y
N4 Co2 N4 180.0 2_657 4_565 y
N4 Co2 N4 90.09(12) . 4_565 y
N4 Co2 N4 89.91(12) 3_667 4_565 y
N4 Co2 N4 180.0 3_667 . y
H1a N1 Co1 116.7 . . ?
H1a N1 Co1 116.7 4 . ?
H1a N1 H1a 118.49(3) 4 . ?
H1b N1 Co1 110.8 . . ?
H1b N1 H1a 93.9 . . ?
H1b N1 H1a 93.9 . 4 ?
H2b N2 Co1 118.0 . 2_757 ?
H2c N2 Co1 112.3 . 2_757 ?
H2c N2 H2b 93.9 . . ?
H2d N2 Co1 123.9 . 2_757 ?
H2d N2 H2b 111.0 . . ?
H2d N2 H2c 89.1 . . ?
H3a N3 Co2 114.7 . . ?
H3b N3 Co2 107.6 . . ?
H3b N3 Co2 107.6 4_565 . ?
H3b N3 H3a 107.4 4_565 . ?
H3b N3 H3a 107.4 . . ?
H3b N3 H3b 112.1 4_565 . ?
H4a N4 Co2 109.6 . 4_565 ?
H4b N4 Co2 116.2 . 4_565 ?
H4b N4 H4a 109.0 . . ?
H4c N4 Co2 116.8 . 4_565 ?
H4c N4 H4a 91.5 . . ?
H4c N4 H4b 110.9 . . ?
C7 O2 H2 109.5 . . ?
C6 C1 C2 118.1(3) . . ?
C7 C1 C2 113.4(3) . . ?
C7 C1 C6 128.5(3) . . ?
H2a C2 C1 118.6(2) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2a 118.6(2) . . ?
H3 C3 C2 120.6(2) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6(2) . . ?
H4 C4 C3 120.0(2) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0(2) . . ?
H5 C5 C4 118.9(2) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9(2) . . ?
C5 C6 C1 118.0(3) . . ?
C8 C6 C1 128.4(3) . . ?
C8 C6 C5 113.6(3) . . ?
O2 C7 O1 120.2(3) . . ?
C1 C7 O1 119.1(4) . . ?
C1 C7 O2 120.7(3) . . ?
O4 C8 O3 120.5(3) . . ?
C6 C8 O3 120.0(3) . . ?
C6 C8 O4 119.5(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 H1b O4 0.9106 2.162(4) 3.000(4) 152.73(10) 6_646
N2 H2d O4 0.9102 2.286(3) 2.934(3) 127.87(8) 6_646
N3 H3a O1 0.9119 2.015(4) 2.924(4) 174.47(12) .
N4 H4b O2 0.9098 2.109(3) 2.978(3) 159.48(7) .
O2 H2 O3 0.8400 1.549(4) 2.388(4) 178.27(14) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C1 C2 -0.0 . . . . ?
O1 C7 C1 C6 -180.0 . . . . ?
O2 C7 C1 C2 -180.0 . . . . ?
O2 C7 C1 C6 0.0 . . . . ?
O3 C8 C6 C1 0.0 . . . . ?
O3 C8 C6 C5 180.0 . . . . ?
O4 C8 C6 C1 -180.0 . . . . ?
O4 C8 C6 C5 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 -0.0 . . . . ?
C2 C3 C4 C5 -0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C8 180.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 126 electrons were 
found in a volume of 450Å³ in 1 void per unit cell. 
This is consistent with the presence of 3[H2O] per Formula Unit 
which account for 120 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.430 0.250 225.2 62.9 '6 water'
2 0.250 -0.894 0.750 225.2 62.9 '6 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
