# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2217580'
loop_
_audit_author_name
_audit_author_address
'Gotzon Madariaga'
;Dpto de Fisica, Facultad de Ciencia y Tecnologia, Universidad de Pais Vasco
Spain
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_date             2020-11-05T17:47:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C14 H18 Cl2 Cu2 N8 O10 S2'
_chemical_formula_moiety         'C14 H16 Cl Cu2 N8 O5 S2, Cl O4, H2 O'
_chemical_formula_weight         720.46

#==============================================================================

# CRYSTAL DATA

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a                   15.172(4)
_cell_length_b                   11.583(5)
_cell_length_c                   29.439(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.35(2)
_cell_angle_gamma                90
_cell_volume                     5151(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1043
_cell_measurement_theta_min      9.85
_cell_measurement_theta_max      33.81
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             2896
_exptl_crystal_description       
;Irregular shape described by 17 faces
;
_exptl_crystal_size_min          0.153
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_max          0.303
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_T_max  0.7464

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            11721
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         25.785
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.92
_diffrn_reflns_Laue_measured_fraction_full 0.92
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.92
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 ?
;
_reflns_number_total             4472
_reflns_number_gt                3352
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0955
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.938
_refine_ls_number_reflns         4472
_refine_ls_number_parameters     358
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.85860(3) 0.09084(4) 0.15247(2) 0.02583(13) Uani d 1 . . Cu
S1 0.74795(6) -0.02200(8) 0.12342(3) 0.0370(2) Uani d 1 . . S
N11 0.93708(18) 0.2230(3) 0.17261(9) 0.0264(6) Uani d 1 . . N
N12 0.77111(18) 0.2168(2) 0.14268(8) 0.0234(6) Uani d 1 . . N
N13 0.68466(18) 0.1977(2) 0.12596(9) 0.0252(6) Uani d 1 . . N
N14 0.5874(2) 0.0548(3) 0.10149(11) 0.0405(8) Uani d 1 . . N
H141 0.546165 0.105833 0.097953 0.061 Uiso calc 1 . . H
H142 0.575743 -0.016393 0.095244 0.061 Uiso calc 1 . . H
C11 1.0234(2) 0.2216(4) 0.18752(12) 0.0345(9) Uani d 1 . . C
H11 1.052848 0.151142 0.189966 0.052 Uiso calc 1 . . H
C12 1.0699(3) 0.3213(4) 0.19935(13) 0.0403(10) Uani d 1 . . C
H12 1.129754 0.31796 0.209412 0.06 Uiso calc 1 . . H
C13 1.0264(3) 0.4257(4) 0.19607(12) 0.0387(9) Uani d 1 . . C
H13 1.056424 0.493789 0.203989 0.058 Uiso calc 1 . . H
C14 0.9367(3) 0.4277(3) 0.18071(12) 0.0353(9) Uani d 1 . . C
H14 0.906105 0.497345 0.178127 0.053 Uiso calc 1 . . H
C15 0.8943(2) 0.3261(3) 0.16948(11) 0.0261(8) Uani d 1 . . C
C16 0.8002(2) 0.3176(3) 0.15330(11) 0.0280(8) Uani d 1 . . C
H16 0.763603 0.382128 0.150899 0.042 Uiso calc 1 . . H
C17 0.6691(2) 0.0860(3) 0.11660(11) 0.0269(8) Uani d 1 . . C
Cu2 0.59124(3) 0.32059(4) 0.12282(2) 0.02689(13) Uani d 1 . . Cu
S2 0.52408(7) 0.25822(9) 0.18295(3) 0.0365(2) Uani d 1 . . S
N21 0.63193(19) 0.4112(3) 0.07034(10) 0.0307(7) Uani d 1 . . N
N22 0.51224(19) 0.4551(3) 0.12560(9) 0.0262(6) Uani d 1 . . N
N23 0.94915(19) -0.0356(3) 0.15622(9) 0.0273(6) Uani d 1 . . N
N24 0.3888(2) 0.3636(3) 0.21225(12) 0.0507(10) Uani d 1 . . N
H241 0.350453 0.417934 0.213472 0.076 Uiso calc 1 . . H
H242 0.387371 0.304706 0.22996 0.076 Uiso calc 1 . . H
C21 0.6916(3) 0.3821(4) 0.04161(13) 0.0408(10) Uani d 1 . . C
H21 0.723858 0.314212 0.046565 0.061 Uiso calc 1 . . H
C22 0.7064(3) 0.4509(4) 0.00473(14) 0.0504(12) Uani d 1 . . C
H22 0.748479 0.429758 -0.014728 0.076 Uiso calc 1 . . H
C23 0.6595(4) 0.5488(5) -0.00293(15) 0.0620(14) Uani d 1 . . C
H23 0.668966 0.595284 -0.027768 0.093 Uiso calc 1 . . H
C24 0.5973(3) 0.5801(4) 0.02612(15) 0.0565(13) Uani d 1 . . C
H24 0.56453 0.647506 0.021227 0.085 Uiso calc 1 . . H
C25 0.5849(3) 0.5093(3) 0.06253(12) 0.0346(9) Uani d 1 . . C
C26 0.5186(3) 0.5313(3) 0.09450(12) 0.0365(9) Uani d 1 . . C
H26 0.483134 0.596921 0.092378 0.055 Uiso calc 1 . . H
C27 0.4494(2) 0.3705(3) 0.18334(11) 0.0294(8) Uani d 1 . . C
Cl1 0.93676(7) 0.34477(10) 0.04790(3) 0.0477(3) Uani d 1 . . Cl
O11 0.9031(2) 0.4480(3) 0.06568(13) 0.0730(11) Uani d 1 . . O
O12 1.0256(2) 0.3259(3) 0.06822(18) 0.0970(15) Uani d 1 . . O
O13 0.9305(4) 0.3490(4) 0.00044(13) 0.1165(18) Uani d 1 . . O
O14 0.8852(2) 0.2490(3) 0.06056(12) 0.0680(10) Uani d 1 . . O
Cl2 0.24449(7) 0.07257(9) 0.23430(3) 0.0418(3) Uani d 1 . . Cl
O21 0.1716(2) 0.1041(3) 0.25951(10) 0.0550(8) Uani d 1 . . O
O22 0.3209(3) 0.1376(4) 0.25033(19) 0.1100(17) Uani d 1 . . O
O23 0.2217(3) 0.0898(4) 0.18748(12) 0.1039(17) Uani d 1 . . O
O24 0.2650(2) -0.0463(3) 0.24210(12) 0.0657(9) Uani d 1 . . O
O1W 0.4657(2) 0.2377(3) 0.06918(11) 0.0669(10) Uani d 1 . . O
H11W 0.4126(11) 0.216(4) 0.0706(11) 0.1 Uiso d 1 . . H
H12W 0.4820(18) 0.214(4) 0.0439(7) 0.1 Uiso d 1 . . H
O2W 0.3023(4) 0.1843(6) 0.1020(3) 0.163(3) Uani d 1 . . O
H21W 0.316(3) 0.1136(12) 0.099(3) 0.245 Uiso d 1 . . H
H22W 0.2502(14) 0.187(3) 0.1104(18) 0.245 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N12 . 1.975(3) ?
Cu1 N11 . 1.995(3) ?
Cu1 N23 . 2.004(3) ?
Cu1 S1 . 2.2338(12) ?
S1 C17 . 1.729(4) ?
N11 C11 . 1.342(4) ?
N11 C15 . 1.358(4) ?
N12 C16 . 1.277(4) ?
N12 N13 . 1.375(4) ?
N13 C17 . 1.339(4) ?
N13 Cu2 . 2.004(3) ?
N14 C17 . 1.327(5) ?
N14 H141 . 0.86 ?
N14 H142 . 0.86 ?
C11 C12 . 1.381(6) ?
C11 H11 . 0.93 ?
C12 C13 . 1.376(6) ?
C12 H12 . 0.93 ?
C13 C14 . 1.393(5) ?
C13 H13 . 0.93 ?
C14 C15 . 1.367(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.466(5) ?
C16 H16 . 0.93 ?
Cu2 N22 . 1.973(3) ?
Cu2 N21 . 2.012(3) ?
Cu2 S2 . 2.2427(11) ?
S2 C27 . 1.725(4) ?
N21 C21 . 1.339(4) ?
N21 C25 . 1.350(5) ?
N22 C26 . 1.282(5) ?
N22 N23 3_455 1.379(4) ?
N23 C27 3_545 1.349(5) ?
N24 C27 . 1.313(5) ?
N24 H241 . 0.86 ?
N24 H242 . 0.86 ?
C21 C22 . 1.382(6) ?
C21 H21 . 0.93 ?
C22 C23 . 1.346(6) ?
C22 H22 . 0.93 ?
C23 C24 . 1.379(6) ?
C23 H23 . 0.93 ?
C24 C25 . 1.377(5) ?
C24 H24 . 0.93 ?
C25 C26 . 1.463(5) ?
C26 H26 . 0.93 ?
Cl1 O13 . 1.393(4) ?
Cl1 O11 . 1.419(3) ?
Cl1 O14 . 1.427(4) ?
Cl1 O12 . 1.439(4) ?
Cl2 O23 . 1.404(4) ?
Cl2 O22 . 1.425(4) ?
Cl2 O24 . 1.426(3) ?
Cl2 O21 . 1.435(3) ?
O1W H11W . 0.8501(11) ?
O1W H12W . 0.8500(11) ?
O2W H21W . 0.8500(11) ?
O2W H22W . 0.8501(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Cu1 N11 81.43(12) . . ?
N12 Cu1 N23 174.65(11) . . ?
N11 Cu1 N23 99.06(12) . . ?
N12 Cu1 S1 84.57(9) . . ?
N11 Cu1 S1 165.69(9) . . ?
N23 Cu1 S1 94.60(10) . . ?
C17 S1 Cu1 96.21(13) . . ?
C11 N11 C15 118.6(3) . . ?
C11 N11 Cu1 128.7(3) . . ?
C15 N11 Cu1 112.7(2) . . ?
C16 N12 N13 122.0(3) . . ?
C16 N12 Cu1 115.3(2) . . ?
N13 N12 Cu1 122.6(2) . . ?
C17 N13 N12 111.9(3) . . ?
C17 N13 Cu2 124.5(2) . . ?
N12 N13 Cu2 123.3(2) . . ?
C17 N14 H141 120 . . ?
C17 N14 H142 120 . . ?
H141 N14 H142 120 . . ?
N11 C11 C12 122.1(4) . . ?
N11 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N11 C15 C14 122.0(3) . . ?
N11 C15 C16 114.1(3) . . ?
C14 C15 C16 124.0(3) . . ?
N12 C16 C15 116.4(3) . . ?
N12 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
N14 C17 N13 118.2(3) . . ?
N14 C17 S1 117.1(3) . . ?
N13 C17 S1 124.6(3) . . ?
N22 Cu2 N13 171.43(12) . . ?
N22 Cu2 N21 81.42(12) . . ?
N13 Cu2 N21 98.02(11) . . ?
N22 Cu2 S2 84.21(9) . . ?
N13 Cu2 S2 96.10(8) . . ?
N21 Cu2 S2 165.63(9) . . ?
C27 S2 Cu2 96.28(12) . . ?
C21 N21 C25 118.8(3) . . ?
C21 N21 Cu2 128.9(3) . . ?
C25 N21 Cu2 112.0(2) . . ?
C26 N22 N23 121.1(3) . 3_455 ?
C26 N22 Cu2 115.3(2) . . ?
N23 N22 Cu2 123.4(2) 3_455 . ?
C27 N23 N22 111.1(3) 3_545 3_545 ?
C27 N23 Cu1 125.9(2) 3_545 . ?
N22 N23 Cu1 122.3(2) 3_545 . ?
C27 N24 H241 120 . . ?
C27 N24 H242 120 . . ?
H241 N24 H242 120 . . ?
N21 C21 C22 121.3(4) . . ?
N21 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N21 C25 C24 121.7(4) . . ?
N21 C25 C26 114.9(3) . . ?
C24 C25 C26 123.3(4) . . ?
N22 C26 C25 116.2(3) . . ?
N22 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
N24 C27 N23 118.0(3) . 3_455 ?
N24 C27 S2 117.3(3) . . ?
N23 C27 S2 124.7(3) 3_455 . ?
O13 Cl1 O11 110.3(3) . . ?
O13 Cl1 O14 107.5(3) . . ?
O11 Cl1 O14 109.5(2) . . ?
O13 Cl1 O12 113.3(3) . . ?
O11 Cl1 O12 109.3(2) . . ?
O14 Cl1 O12 106.8(2) . . ?
O23 Cl2 O22 111.6(3) . . ?
O23 Cl2 O24 109.0(3) . . ?
O22 Cl2 O24 107.4(3) . . ?
O23 Cl2 O21 109.9(2) . . ?
O22 Cl2 O21 109.7(3) . . ?
O24 Cl2 O21 109.22(19) . . ?
H11W O1W H12W 107.72(18) . . ?
H21W O2W H22W 107.73(18) . . ?

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
C16 N12 N13 C17 179.2(3) . . . . ?
Cu1 N12 N13 C17 -1.3(3) . . . . ?
C16 N12 N13 Cu2 -7.1(4) . . . . ?
Cu1 N12 N13 Cu2 172.35(13) . . . . ?
C15 N11 C11 C12 -0.5(5) . . . . ?
Cu1 N11 C11 C12 178.4(3) . . . . ?
N11 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C11 N11 C15 C14 0.5(5) . . . . ?
Cu1 N11 C15 C14 -178.6(3) . . . . ?
C11 N11 C15 C16 -179.4(3) . . . . ?
Cu1 N11 C15 C16 1.5(3) . . . . ?
C13 C14 C15 N11 -0.4(5) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
N13 N12 C16 C15 -178.3(3) . . . . ?
Cu1 N12 C16 C15 2.2(4) . . . . ?
N11 C15 C16 N12 -2.5(4) . . . . ?
C14 C15 C16 N12 177.6(3) . . . . ?
N12 N13 C17 N14 178.0(3) . . . . ?
Cu2 N13 C17 N14 4.4(4) . . . . ?
N12 N13 C17 S1 -1.2(4) . . . . ?
Cu2 N13 C17 S1 -174.83(16) . . . . ?
Cu1 S1 C17 N14 -176.6(3) . . . . ?
Cu1 S1 C17 N13 2.6(3) . . . . ?
C25 N21 C21 C22 0.7(6) . . . . ?
Cu2 N21 C21 C22 174.4(3) . . . . ?
N21 C21 C22 C23 -0.6(7) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C21 N21 C25 C24 -0.5(6) . . . . ?
Cu2 N21 C25 C24 -175.2(4) . . . . ?
C21 N21 C25 C26 177.4(4) . . . . ?
Cu2 N21 C25 C26 2.7(4) . . . . ?
C23 C24 C25 N21 0.1(7) . . . . ?
C23 C24 C25 C26 -177.6(5) . . . . ?
N23 N22 C26 C25 -176.9(3) 3_455 . . . ?
Cu2 N22 C26 C25 -1.7(5) . . . . ?
N21 C25 C26 N22 -0.7(5) . . . . ?
C24 C25 C26 N22 177.1(4) . . . . ?
Cu2 S2 C27 N24 174.1(3) . . . . ?
Cu2 S2 C27 N23 -6.0(3) . . . 3_455 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#N14 H141 O1W 0.86 2.09 2.911(5) 160.8 . yes
#N14 H142 O12 0.86 2.11 2.950(5) 166.6 3_445 yes
#N24 H241 O21 0.86 2.33 3.071(5) 144.1 4 yes
#N24 H241 O24 0.86 2.32 2.987(5) 134.7 4 yes
#N24 H242 S2 0.86 2.83 3.463(4) 131.5 2_655 yes
#C12 H12 O24 0.93 2.58 3.286(5) 133.5 4_655 yes
#C21 H21 O14 0.93 2.56 3.317(5) 139.1 . yes
#C24 H24 O12 0.93 2.59 3.328(6) 137.2 3_455 yes
O1W H11W O2W 0.8501(11) 2.018(14) 2.812(7) 155(3) . yes
O1W H12W O13 0.8500(11) 2.080(13) 2.880(6) 156(3) 7_655 yes
O2W H21W O11 0.8500(11) 2.58(3) 3.359(8) 153(5) 3_445 yes
O2W H22W O23 0.8501(11) 2.61(5) 3.098(8) 118(4) . yes
N14 H141 O1W 0.86 2.09 2.911(5) 161 . yes
N14 H142 O12 0.86 2.11 2.950(5) 167 3_445 yes
N24 H241 O21 0.86 2.33 3.071(5) 144 4 yes
N24 H241 O24 0.86 2.32 2.987(5) 135 4 yes
N24 H242 O22 0.86 2.29 3.064(6) 150 . yes
N24 H242 S2 0.86 2.83 3.463(4) 132 2_655 yes
C12 H12 O24 0.93 2.58 3.286(5) 134 4_655 yes
C21 H21 O14 0.93 2.56 3.317(5) 139 . yes
C24 H24 O12 0.93 2.59 3.328(6) 137 3_455 yes
C26 H26 O14 0.93 2.43 3.328(5) 161 3_455 yes


####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2217581'
loop_
_audit_author_name
_audit_author_address
'Gotzon Madariaga'
;Dpto de Fisica, Facultad de Ciencia y Tecnologia, Universidad de Pais Vasco
Spain
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_date             2020-11-05T10:30:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C14 H14 Cl2 Cu2 N8 O8 S2'
_chemical_formula_moiety         'C14 H14 Cl2 Cu2 N8 O8 S2'

_chemical_formula_weight         684.43

#==============================================================================

# CRYSTAL DATA

loop_

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a                   14.812(14)
_cell_length_b                   9.144(4)
_cell_length_c                   17.494(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.95(9)
_cell_angle_gamma                90
_cell_volume                     2289(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    920
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      52.1
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             1368
_exptl_crystal_description       
;Irregular shape described by 12 faces
;
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of 64 x 64 x 64 =262144 sampling points was used
;
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_T_max  0.9178

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            8551
_diffrn_reflns_av_R_equivalents  0.1697
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         26.064
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_av_unetI/netI     0.168
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

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

_reflns_number_total             2226
_reflns_number_gt                1099
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1329
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_refine_ls_number_reflns         2226
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.19029(7) 0.37240(9) 0.03730(6) 0.0213(3) Uani d 1 . . Cu
S1 0.28707(15) 0.4375(2) 0.15642(12) 0.0288(5) Uani d 1 . . S
Cl1 0.17721(13) 0.05970(18) 0.09791(11) 0.0249(5) Uani d 1 . . Cl
O11 0.1126(4) 0.1364(6) 0.1338(3) 0.0355(14) Uani d 1 . . O
O12 0.2086(4) 0.1644(5) 0.0428(3) 0.0264(13) Uani d 1 . . O
O13 0.2612(4) 0.0091(6) 0.1558(3) 0.0364(14) Uani d 1 . . O
O14 0.1316(4) -0.0624(5) 0.0486(3) 0.0308(13) Uani d 1 . . O
N1 0.0773(4) 0.3655(6) -0.0560(4) 0.0237(14) Uani d 1 . . N
N2 0.1652(4) 0.5817(6) 0.0228(4) 0.0208(14) Uani d 1 . . N
N3 0.2157(4) 0.6797(6) 0.0766(4) 0.0248(15) Uani d 1 . . N
N4 0.3076(5) 0.7144(7) 0.2009(4) 0.0344(17) Uani d 1 . . N
H4A 0.29791 0.80677 0.193907 0.052 Uiso calc 1 . . H
H4B 0.342398 0.682528 0.244957 0.052 Uiso calc 1 . . H
C1 0.0320(5) 0.2506(8) -0.0960(5) 0.0266(18) Uani d 1 . . C
H1 0.050473 0.15697 -0.077737 0.04 Uiso calc 1 . . H
C2 -0.0401(6) 0.2654(9) -0.1625(5) 0.033(2) Uani d 1 . . C
H2 -0.069606 0.182853 -0.188447 0.049 Uiso calc 1 . . H
C3 -0.0686(6) 0.4018(9) -0.1908(5) 0.033(2) Uani d 1 . . C
H3 -0.117001 0.412446 -0.236453 0.049 Uiso calc 1 . . H
C4 -0.0251(6) 0.5238(9) -0.1510(5) 0.030(2) Uani d 1 . . C
H4 -0.0444 0.617446 -0.168826 0.046 Uiso calc 1 . . H
C5 0.0476(5) 0.5036(8) -0.0843(4) 0.0230(18) Uani d 1 . . C
C6 0.0984(5) 0.6201(8) -0.0362(5) 0.0235(17) Uani d 1 . . C
H6 0.083348 0.717878 -0.047431 0.035 Uiso calc 1 . . H
C7 0.2691(5) 0.6213(8) 0.1438(4) 0.0234(16) Uani d 1 . . C



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O12 . 1.920(4) ?
Cu1 N2 . 1.954(6) ?
Cu1 N1 . 2.015(6) ?
Cu1 S1 . 2.283(3) ?
Cu1 O12 7 2.325(6) ?
S1 C7 . 1.707(7) ?
Cl1 O11 . 1.453(5) ?
Cl1 O13 . 1.462(6) ?
Cl1 O14 . 1.465(5) ?
Cl1 O12 . 1.514(5) ?
N1 C1 . 1.342(9) ?
N1 C5 . 1.386(9) ?
N2 C6 . 1.282(9) ?
N2 N3 . 1.372(8) ?
N3 C7 . 1.346(9) ?
N4 C7 . 1.325(9) ?
N4 H4A . 0.86 ?
N4 H4B . 0.86 ?
C1 C2 . 1.368(11) ?
C1 H1 . 0.93 ?
C2 C3 . 1.368(11) ?
C2 H2 . 0.93 ?
C3 C4 . 1.383(11) ?
C3 H3 . 0.93 ?
C4 C5 . 1.382(11) ?
C4 H4 . 0.93 ?
C5 C6 . 1.443(11) ?
C6 H6 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cu1 N2 175.3(3) . . ?
O12 Cu1 N1 95.0(2) . . ?
N2 Cu1 N1 80.5(2) . . ?
O12 Cu1 S1 99.51(18) . . ?
N2 Cu1 S1 85.18(18) . . ?
N1 Cu1 S1 160.48(18) . . ?
O12 Cu1 O12 77.4(2) . 7 ?
N2 Cu1 O12 101.2(2) . 7 ?
N1 Cu1 O12 92.1(2) . 7 ?
S1 Cu1 O12 103.75(16) . 7 ?
C7 S1 Cu1 95.6(3) . . ?
O11 Cl1 O13 113.0(4) . . ?
O11 Cl1 O14 111.5(3) . . ?
O13 Cl1 O14 110.4(3) . . ?
O11 Cl1 O12 108.3(3) . . ?
O13 Cl1 O12 107.2(3) . . ?
O14 Cl1 O12 106.2(3) . . ?
Cl1 O12 Cu1 126.6(3) . . ?
Cl1 O12 Cu1 130.0(3) . 7 ?
Cu1 O12 Cu1 102.6(2) . 7 ?
C1 N1 C5 117.2(6) . . ?
C1 N1 Cu1 130.2(5) . . ?
C5 N1 Cu1 112.4(5) . . ?
C6 N2 N3 123.0(6) . . ?
C6 N2 Cu1 117.0(5) . . ?
N3 N2 Cu1 120.0(4) . . ?
C7 N3 N2 115.7(6) . . ?
C7 N4 H4A 120 . . ?
C7 N4 H4B 120 . . ?
H4A N4 H4B 120 . . ?
N1 C1 C2 122.8(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C2 C3 C4 119.5(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 N1 122.0(7) . . ?
C4 C5 C6 124.7(7) . . ?
N1 C5 C6 113.3(6) . . ?
N2 C6 C5 116.5(6) . . ?
N2 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
N4 C7 N3 116.5(6) . . ?
N4 C7 S1 120.8(6) . . ?
N3 C7 S1 122.7(5) . . ?

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
O11 Cl1 O12 Cu1 12.7(5) . . . . ?
O13 Cl1 O12 Cu1 -109.5(4) . . . . ?
O14 Cl1 O12 Cu1 132.6(4) . . . . ?
O11 Cl1 O12 Cu1 -179.4(4) . . . 7 ?
O13 Cl1 O12 Cu1 58.4(5) . . . 7 ?
O14 Cl1 O12 Cu1 -59.5(5) . . . 7 ?
C6 N2 N3 C7 166.2(7) . . . . ?
Cu1 N2 N3 C7 -10.9(8) . . . . ?
C5 N1 C1 C2 0.6(11) . . . . ?
Cu1 N1 C1 C2 -174.8(6) . . . . ?
N1 C1 C2 C3 0.1(13) . . . . ?
C1 C2 C3 C4 -1.0(13) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C3 C4 C5 N1 -0.6(12) . . . . ?
C3 C4 C5 C6 -178.9(7) . . . . ?
C1 N1 C5 C4 -0.3(11) . . . . ?
Cu1 N1 C5 C4 175.9(6) . . . . ?
C1 N1 C5 C6 178.2(6) . . . . ?
Cu1 N1 C5 C6 -5.6(8) . . . . ?
N3 N2 C6 C5 -175.7(6) . . . . ?
Cu1 N2 C6 C5 1.4(9) . . . . ?
C4 C5 C6 N2 -178.6(7) . . . . ?
N1 C5 C6 N2 3.0(10) . . . . ?
N2 N3 C7 N4 -170.6(7) . . . . ?
N2 N3 C7 S1 9.1(9) . . . . ?
Cu1 S1 C7 N4 176.4(6) . . . . ?
Cu1 S1 C7 N3 -3.4(7) . . . . ?


####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2217582'
loop_
_audit_author_name
_audit_author_address
'Gotzon Madariaga'
;Dpto de Fisica, Facultad de Ciencia y Tecnologia, Universidad de Pais Vasco
Spain
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_date             2020-11-05T09:19:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C14 H22 Cl4 Cu2 N8 O19 S2'
_chemical_formula_moiety         '2(C7 H10 Cl2 Cu N4 O9 S), H2 O'
_chemical_formula_weight         939.39

#==============================================================================

# CRYSTAL DATA

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a                   14.429(6)
_cell_length_b                   18.170(13)
_cell_length_c                   13.688(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.29(4)
_cell_angle_gamma                90
_cell_volume                     3160(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1038
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      52.1
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             1888
_exptl_crystal_description       
;Irregular shape described by 15 faces
;
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of 32 x 32 x 32 = 32768 sampling points was used
;
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_T_max  0.8369

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            12025
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         26.195
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_av_unetI/netI     0.118
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 ?
;
_reflns_number_total             2879
_reflns_number_gt                1453
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1032
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_restrained_S_all      0.87
_refine_ls_number_reflns         2879
_refine_ls_number_parameters     258
_refine_ls_number_restraints     44
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.25981(5) 0.10886(4) 0.24973(6) 0.0451(2) Uani d 1 . . Cu
S1 0.11371(11) 0.03578(8) 0.17802(15) 0.0575(5) Uani d 1 . . S
N1 0.3603(3) 0.1934(3) 0.2967(4) 0.0446(11) Uani d 1 . . N
N2 0.1588(3) 0.1895(2) 0.1928(3) 0.0400(11) Uani d 1 . . N
N3 0.0542(3) 0.1749(2) 0.1411(4) 0.0450(12) Uani d 1 . . N
H3N3 0.008677 0.209964 0.116522 0.068 Uiso calc 1 . . H
N4 -0.0779(3) 0.0909(3) 0.0789(4) 0.0606(14) Uani d 1 . . N
H4A -0.122204 0.126614 0.054541 0.091 Uiso calc 1 . . H
H4B -0.100129 0.046172 0.070034 0.091 Uiso calc 1 . . H
C1 0.4659(4) 0.1949(4) 0.3558(5) 0.0532(16) Uani d 1 . . C
H1 0.501513 0.150232 0.374981 0.08 Uiso calc 1 . . H
C2 0.5234(5) 0.2574(4) 0.3889(5) 0.0625(18) Uani d 1 . . C
H2 0.596351 0.255598 0.430371 0.094 Uiso calc 1 . . H
C3 0.4712(5) 0.3242(4) 0.3597(5) 0.0638(18) Uani d 1 . . C
H3 0.508987 0.368059 0.380276 0.096 Uiso calc 1 . . H
C4 0.3628(5) 0.3255(3) 0.3000(5) 0.0558(17) Uani d 1 . . C
H4 0.326609 0.370014 0.280756 0.084 Uiso calc 1 . . H
C5 0.3097(4) 0.2601(3) 0.2697(5) 0.0449(14) Uani d 1 . . C
C6 0.1954(4) 0.2547(3) 0.2086(4) 0.0405(13) Uani d 1 . . C
H6 0.152217 0.295929 0.18296 0.061 Uiso calc 1 . . H
C7 0.0237(4) 0.1045(3) 0.1295(4) 0.0440(13) Uani d 1 . . C
O1W 0.3650(3) 0.0338(2) 0.3244(4) 0.0637(12) Uani d 1 . . O
H1O1 0.402(4) 0.018(3) 0.296(5) 0.096 Uiso d 1 . . H
H2O1 0.362(5) 0.000(2) 0.366(5) 0.096 Uiso d 1 . . H
Cl1 0.36466(11) 0.16108(9) 0.55864(15) 0.0621(5) Uani d 1 . . Cl
O11 0.2815(3) 0.1411(3) 0.4518(4) 0.0847(14) Uani d 1 . . O
O21 0.4597(3) 0.1261(3) 0.5773(4) 0.0955(17) Uani d 1 . . O
O31 0.3357(4) 0.1370(3) 0.6382(4) 0.1059(17) Uani d 1 . . O
O41 0.3788(4) 0.2377(3) 0.5622(7) 0.148(3) Uani d 1 . . O
Cl2 0.26888(10) 0.08578(8) -0.00691(13) 0.0504(4) Uani d 1 . . Cl
O12 0.3021(13) 0.0408(11) 0.0834(14) 0.166(8) Uani d 0.5 . . O
O12' 0.3140(9) 0.0949(9) 0.1068(8) 0.088(4) Uani d 0.5 . . O
O22 0.2517(12) 0.1566(7) 0.0184(15) 0.126(6) Uani d 0.5 . . O
O22' 0.2648(15) 0.1585(8) -0.0415(15) 0.180(9) Uani d 0.5 . . O
O32 0.3295(9) 0.0873(6) -0.0606(11) 0.062(3) Uani d 0.5 . . O
O32' 0.3502(11) 0.0490(11) -0.0156(15) 0.140(7) Uani d 0.5 . . O
O42 0.1686(3) 0.0564(3) -0.0746(5) 0.0958(17) Uani d 1 . . O
O2W 0.5 0.0111(3) 0.75 0.0649(16) Uani d 1 . . O
H1O2 0.460(4) 0.0387(7) 0.696(2) 0.097 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1W . 1.933(4) ?
Cu1 N2 . 1.949(4) ?
Cu1 N1 . 1.998(5) ?
Cu1 S1 . 2.2824(18) ?
Cu1 O12' . 2.440(11) ?
S1 C7 . 1.694(5) ?
N1 C1 . 1.345(6) ?
N1 C5 . 1.371(6) ?
N2 C6 . 1.274(6) ?
N2 N3 . 1.356(5) ?
N3 C7 . 1.338(6) ?
N3 H3N3 . 0.86 ?
N4 C7 . 1.315(6) ?
N4 H4A . 0.86 ?
N4 H4B . 0.86 ?
C1 C2 . 1.352(8) ?
C1 H1 . 0.93 ?
C2 C3 . 1.384(8) ?
C2 H2 . 0.93 ?
C3 C4 . 1.379(8) ?
C3 H3 . 0.93 ?
C4 C5 . 1.369(7) ?
C4 H4 . 0.93 ?
C5 C6 . 1.456(7) ?
C6 H6 . 0.93 ?
O1W H1O1 . 0.849(5) ?
O1W H2O1 . 0.848(5) ?
Cl1 O41 . 1.405(5) ?
Cl1 O31 . 1.409(5) ?
Cl1 O21 . 1.420(5) ?
Cl1 O11 . 1.431(4) ?
Cl2 O12 . 1.365(10) ?
Cl2 O12' . 1.383(9) ?
Cl2 O22 . 1.384(9) ?
Cl2 O32 . 1.385(9) ?
Cl2 O22' . 1.396(10) ?
Cl2 O42 . 1.403(4) ?
Cl2 O32' . 1.404(10) ?
O12 O12' . 1.02(2) ?
O12 O32' . 1.80(2) ?
O12' O22 . 1.58(2) ?
O22 O22' . 0.92(2) ?
O22' O32 . 1.69(2) ?
O32 O32' . 0.88(2) ?
O2W H1O2 . 0.850(5) ?
O2W H1O2 2_656 0.850(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
#O12 Cl2 O12' 43.7(9) . . ?
#O22 Cl2 O22' 38.8(10) . . ?
#O32 Cl2 O32' 36.9(8) . . ?
#O32 O32' Cl2 70.3(10) . . ?
O1W Cu1 N2 172.8(2) . . ?
O1W Cu1 N1 95.98(19) . . ?
N2 Cu1 N1 80.89(17) . . ?
O1W Cu1 S1 98.67(15) . . ?
N2 Cu1 S1 84.38(14) . . ?
N1 Cu1 S1 165.27(13) . . ?
O1W Cu1 O12' 83.2(4) . . ?
N2 Cu1 O12' 102.7(4) . . ?
N1 Cu1 O12' 83.0(3) . . ?
S1 Cu1 O12' 100.1(3) . . ?
C7 S1 Cu1 96.90(19) . . ?
C1 N1 C5 116.8(5) . . ?
C1 N1 Cu1 130.7(4) . . ?
C5 N1 Cu1 112.3(3) . . ?
C6 N2 N3 122.6(4) . . ?
C6 N2 Cu1 117.4(3) . . ?
N3 N2 Cu1 119.9(3) . . ?
C7 N3 N2 118.0(4) . . ?
C7 N3 H3N3 121 . . ?
N2 N3 H3N3 121 . . ?
C7 N4 H4A 120 . . ?
C7 N4 H4B 120 . . ?
H4A N4 H4B 120 . . ?
N1 C1 C2 124.0(6) . . ?
N1 C1 H1 118 . . ?
C2 C1 H1 118 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 N1 122.4(5) . . ?
C4 C5 C6 123.5(5) . . ?
N1 C5 C6 114.2(4) . . ?
N2 C6 C5 115.1(4) . . ?
N2 C6 H6 122.4 . . ?
C5 C6 H6 122.4 . . ?
N4 C7 N3 117.7(5) . . ?
N4 C7 S1 121.6(4) . . ?
N3 C7 S1 120.7(4) . . ?
Cu1 O1W H1O1 121(4) . . ?
Cu1 O1W H2O1 125(4) . . ?
H1O1 O1W H2O1 108.2(14) . . ?
O41 Cl1 O31 111.9(4) . . ?
O41 Cl1 O21 108.9(3) . . ?
O31 Cl1 O21 109.7(3) . . ?
O41 Cl1 O11 108.9(4) . . ?
O31 Cl1 O11 107.4(3) . . ?
O21 Cl1 O11 110.0(3) . . ?
O12 Cl2 O22 110.9(12) . . ?
O12' Cl2 O22 69.6(9) . . ?
O12 Cl2 O32 117.0(10) . . ?
O12' Cl2 O32 121.1(7) . . ?
O22 Cl2 O32 110.3(8) . . ?
O12 Cl2 O22' 144.5(12) . . ?
O12' Cl2 O22' 100.9(10) . . ?
O32 Cl2 O22' 74.7(11) . . ?
O12 Cl2 O42 100.3(8) . . ?
O12' Cl2 O42 125.2(5) . . ?
O22 Cl2 O42 105.6(7) . . ?
O32 Cl2 O42 111.8(6) . . ?
O22' Cl2 O42 105.8(7) . . ?
O12 Cl2 O32' 81.0(11) . . ?
O12' Cl2 O32' 100.7(9) . . ?
O22 Cl2 O32' 136.0(10) . . ?
O22' Cl2 O32' 108.9(13) . . ?
O42 Cl2 O32' 113.9(7) . . ?
O12' O12 Cl2 69.1(9) . . ?
O12' O12 O32' 95.2(14) . . ?
Cl2 O12 O32' 50.5(7) . . ?
O12 O12' Cl2 67.2(9) . . ?
O12 O12' O22 119.4(13) . . ?
Cl2 O12' O22 55.2(6) . . ?
O12 O12' Cu1 106.4(15) . . ?
Cl2 O12' Cu1 139.1(7) . . ?
O22 O12' Cu1 105.0(9) . . ?
O22' O22 Cl2 71.2(11) . . ?
O22' O22 O12' 115.1(17) . . ?
Cl2 O22 O12' 55.1(6) . . ?
O22 O22' Cl2 69.9(10) . . ?
O22 O22' O32 118.0(15) . . ?
Cl2 O22' O32 52.4(7) . . ?
O32' O32 Cl2 72.7(11) . . ?
O32' O32 O22' 121.7(16) . . ?
Cl2 O32 O22' 52.9(6) . . ?
O32 O32' O12 117.8(14) . . ?
Cl2 O32' O12 48.5(6) . . ?
H1O2 O2W H1O2 107.6(15) . 2_656 ?

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
C6 N2 N3 C7 -179.4(5) . . . . ?
Cu1 N2 N3 C7 -1.0(6) . . . . ?
C5 N1 C1 C2 -0.2(8) . . . . ?
Cu1 N1 C1 C2 -174.5(4) . . . . ?
N1 C1 C2 C3 -0.7(9) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C4 C5 C6 178.7(6) . . . . ?
C1 N1 C5 C4 0.5(8) . . . . ?
Cu1 N1 C5 C4 175.8(4) . . . . ?
C1 N1 C5 C6 -178.3(5) . . . . ?
Cu1 N1 C5 C6 -2.9(6) . . . . ?
N3 N2 C6 C5 177.4(4) . . . . ?
Cu1 N2 C6 C5 -0.9(6) . . . . ?
C4 C5 C6 N2 -176.2(5) . . . . ?
N1 C5 C6 N2 2.6(7) . . . . ?
N2 N3 C7 N4 -179.7(5) . . . . ?
N2 N3 C7 S1 -0.1(7) . . . . ?
Cu1 S1 C7 N4 -179.5(4) . . . . ?
Cu1 S1 C7 N3 0.8(5) . . . . ?
O22 Cl2 O12 O12' -19.9(18) . . . . ?
O32 Cl2 O12 O12' 107.8(15) . . . . ?
O22' Cl2 O12 O12' 6(3) . . . . ?
O42 Cl2 O12 O12' -131.1(13) . . . . ?
O32' Cl2 O12 O12' 116.1(16) . . . . ?
O12' Cl2 O12 O32' -116.1(16) . . . . ?
O22 Cl2 O12 O32' -136.0(10) . . . . ?
O32 Cl2 O12 O32' -8.3(13) . . . . ?
O22' Cl2 O12 O32' -110(2) . . . . ?
O42 Cl2 O12 O32' 112.8(8) . . . . ?
O32' O12 O12' Cl2 44.1(7) . . . . ?
Cl2 O12 O12' O22 18.7(16) . . . . ?
O32' O12 O12' O22 62.7(19) . . . . ?
Cl2 O12 O12' Cu1 137.0(7) . . . . ?
O32' O12 O12' Cu1 -178.9(6) . . . . ?
O22 Cl2 O12' O12 160.2(18) . . . . ?
O32 Cl2 O12' O12 -97.8(15) . . . . ?
O22' Cl2 O12' O12 -176.5(17) . . . . ?
O42 Cl2 O12' O12 65.1(18) . . . . ?
O32' Cl2 O12' O12 -64.6(17) . . . . ?
O12 Cl2 O12' O22 -160.2(18) . . . . ?
O32 Cl2 O12' O22 102.0(9) . . . . ?
O22' Cl2 O12' O22 23.4(12) . . . . ?
O42 Cl2 O12' O22 -95.1(8) . . . . ?
O32' Cl2 O12' O22 135.3(11) . . . . ?
O12 Cl2 O12' Cu1 -88.9(19) . . . . ?
O22 Cl2 O12' Cu1 71.2(16) . . . . ?
O32 Cl2 O12' Cu1 173.2(11) . . . . ?
O22' Cl2 O12' Cu1 94.6(17) . . . . ?
O42 Cl2 O12' Cu1 -23.8(19) . . . . ?
O32' Cl2 O12' Cu1 -153.5(16) . . . . ?
O12 Cl2 O22 O22' 156.1(18) . . . . ?
O12' Cl2 O22 O22' 141.6(19) . . . . ?
O32 Cl2 O22 O22' 25(2) . . . . ?
O42 Cl2 O22 O22' -96.1(17) . . . . ?
O32' Cl2 O22 O22' 57(3) . . . . ?
O12 Cl2 O22 O12' 14.5(12) . . . . ?
O32 Cl2 O22 O12' -116.8(8) . . . . ?
O22' Cl2 O22 O12' -141.6(19) . . . . ?
O42 Cl2 O22 O12' 122.4(6) . . . . ?
O32' Cl2 O22 O12' -84.4(16) . . . . ?
O12 O12' O22 O22' -62(3) . . . . ?
Cl2 O12' O22 O22' -40.5(17) . . . . ?
Cu1 O12' O22 O22' 179.4(19) . . . . ?
O12 O12' O22 Cl2 -21.0(19) . . . . ?
Cu1 O12' O22 Cl2 -140.1(7) . . . . ?
O12' O22 O22' Cl2 34.3(13) . . . . ?
Cl2 O22 O22' O32 -21.5(15) . . . . ?
O12' O22 O22' O32 13(3) . . . . ?
O12 Cl2 O22' O22 -41(3) . . . . ?
O12' Cl2 O22' O22 -36.4(19) . . . . ?
O32 Cl2 O22' O22 -155.9(19) . . . . ?
O42 Cl2 O22' O22 95.3(17) . . . . ?
O32' Cl2 O22' O22 -141.9(17) . . . . ?
O12 Cl2 O22' O32 115(2) . . . . ?
O12' Cl2 O22' O32 119.5(8) . . . . ?
O22 Cl2 O22' O32 155.9(19) . . . . ?
O42 Cl2 O22' O32 -108.8(7) . . . . ?
O32' Cl2 O22' O32 14.0(12) . . . . ?
O12 Cl2 O32 O32' 14(2) . . . . ?
O12' Cl2 O32 O32' 63.9(19) . . . . ?
O22 Cl2 O32 O32' 141.7(17) . . . . ?
O22' Cl2 O32 O32' 157.6(19) . . . . ?
O42 Cl2 O32 O32' -101.2(17) . . . . ?
O12 Cl2 O32 O22' -143.9(13) . . . . ?
O12' Cl2 O32 O22' -93.7(11) . . . . ?
O22 Cl2 O32 O22' -15.8(12) . . . . ?
O42 Cl2 O32 O22' 101.3(8) . . . . ?
O32' Cl2 O32 O22' -157.6(19) . . . . ?
O22 O22' O32 O32' 0(3) . . . . ?
Cl2 O22' O32 O32' -25(2) . . . . ?
O22 O22' O32 Cl2 25.8(19) . . . . ?
O22' O32 O32' Cl2 21.0(16) . . . . ?
Cl2 O32 O32' O12 -10.4(16) . . . . ?
O22' O32 O32' O12 11(3) . . . . ?
O12 Cl2 O32' O32 -168(2) . . . . ?
O12' Cl2 O32' O32 -128.5(16) . . . . ?
O22 Cl2 O32' O32 -57(2) . . . . ?
O22' Cl2 O32' O32 -23(2) . . . . ?
O42 Cl2 O32' O32 95.0(17) . . . . ?
O12' Cl2 O32' O12 39.1(9) . . . . ?
O22 Cl2 O32' O12 110.9(16) . . . . ?
O32 Cl2 O32' O12 168(2) . . . . ?
O22' Cl2 O32' O12 144.8(12) . . . . ?
O42 Cl2 O32' O12 -97.4(10) . . . . ?
O12' O12 O32' O32 -44(3) . . . . ?
Cl2 O12 O32' O32 13(2) . . . . ?
O12' O12 O32' Cl2 -57.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#N4 H4A O11 0.86 2.27 2.910(6) 130.9 2 yes
#N4 H4A O41 0.86 2.47 3.164(7) 138.6 8_455 yes
#N4 H4B O42 0.86 2.12 2.966(7) 166.3 5 yes
#N3 H3N3 O41 0.86 1.91 2.738(6) 161.2 8_455 yes
O1W H1O1 O2W 0.849(5) 1.873(11) 2.716(4) 172(7) 5_656 yes
O1W H2O1 O32 0.848(5) 2.052(19) 2.889(12) 169(7) 6_556 yes
O1W H2O1 O32' 0.848(5) 1.93(2) 2.747(14) 162(6) 6_556 yes
O2W H1O2 O21 0.850(5) 2.28(4) 2.999(6) 143(6) . yes
O2W H1O2 O31 0.850(5) 2.38(4) 3.124(7) 146(6) . yes
O2W H1O2 O12 0.850(5) 2.51(3) 2.842(14) 104(2) 6_556 yes
N4 H4A O11 0.86 2.27 2.910(6) 131 2 yes
N4 H4A O41 0.86 2.47 3.164(7) 139 8_455 yes
N4 H4B O42 0.86 2.12 2.966(7) 166 5 yes
N3 H3N3 O41 0.86 1.91 2.738(6) 161 8_455 yes


####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2217583'
loop_
_audit_author_name
_audit_author_address
'Gotzon Madariaga'
;Dpto de Fisica, Facultad de Ciencia y Tecnologia, Universidad de Pais Vasco
Spain
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_date             2020-11-09T16:46:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C21 H25 Cl Cu2 N12 O6 S3'
_chemical_formula_moiety         'C21 H21 Cu2 N12 S3, Cl O4, 2(H2 O)'
_chemical_formula_weight         800.24

#==============================================================================

# CRYSTAL DATA

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a                   16.963(3)
_cell_length_b                   10.1822(13)
_cell_length_c                   18.387(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.860(14)
_cell_angle_gamma                90
_cell_volume                     3174.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8769
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      58.20
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.134
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_T_max  0.7193

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            34357
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1736
_diffrn_reflns_theta_min         2.6
_diffrn_reflns_theta_max         31.402
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             9647
_reflns_number_gt                3516
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.187
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1234
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.9
_refine_ls_number_reflns         9647
_refine_ls_number_parameters     420
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.30143(3) 0.10268(5) 0.55115(3) 0.04189(15) Uani d 1 . . Cu
Cu2 0.46652(3) 0.13846(5) 0.67422(3) 0.03950(15) Uani d 1 . . Cu
S11 0.25236(9) 0.30195(12) 0.52017(7) 0.0564(4) Uani d 1 . . S
N11 0.3090(2) -0.0965(3) 0.56269(17) 0.0387(8) Uani d 1 . . N
N21 0.1913(2) 0.0638(4) 0.57509(19) 0.0419(9) Uani d 1 . . N
N31 0.1362(2) 0.1591(4) 0.5814(2) 0.0502(10) Uani d 1 . . N
N41 0.1131(3) 0.3778(4) 0.5638(2) 0.0670(13) Uani d 1 . . N
H41A 0.067579 0.368015 0.582383 0.101 Uiso calc 1 . . H
H41B 0.127627 0.453877 0.549016 0.101 Uiso calc 1 . . H
C11 0.3700(3) -0.1771(4) 0.5550(2) 0.0499(12) Uani d 1 . . C
H11 0.417401 -0.142024 0.539802 0.075 Uiso calc 1 . . H
C21 0.3661(3) -0.3103(5) 0.5684(3) 0.0559(14) Uani d 1 . . C
H21 0.40998 -0.363639 0.562782 0.084 Uiso calc 1 . . H
C31 0.2956(4) -0.3625(5) 0.5904(3) 0.0585(14) Uani d 1 . . C
H31 0.291447 -0.452002 0.599656 0.088 Uiso calc 1 . . H
C41 0.2313(3) -0.2810(4) 0.5987(2) 0.0513(12) Uani d 1 . . C
H41 0.183399 -0.314455 0.613459 0.077 Uiso calc 1 . . H
C51 0.2400(3) -0.1490(4) 0.5845(2) 0.0430(11) Uani d 1 . . C
C61 0.1758(3) -0.0558(5) 0.5901(2) 0.0471(12) Uani d 1 . . C
H61 0.125933 -0.081724 0.603991 0.071 Uiso calc 1 . . H
C71 0.1613(3) 0.2744(5) 0.5578(3) 0.0511(13) Uani d 1 . . C
S12 0.43186(7) 0.13070(10) 0.52791(6) 0.0437(3) Uani d 1 . . S
N12 0.5111(2) 0.2406(4) 0.7797(2) 0.0507(10) Uani d 1 . . N
N22 0.4860(2) 0.3275(3) 0.6416(2) 0.0464(10) Uani d 1 . . N
N32 0.4747(2) 0.3814(4) 0.5746(2) 0.0510(10) Uani d 1 . . N
N42 0.4319(3) 0.3574(4) 0.4581(2) 0.0598(12) Uani d 1 . . N
H42A 0.441068 0.43962 0.451918 0.09 Uiso calc 1 . . H
H42B 0.413499 0.310741 0.422402 0.09 Uiso calc 1 . . H
C12 0.5188(3) 0.2000(6) 0.8478(3) 0.0683(16) Uani d 1 . . C
H12 0.510354 0.11154 0.857516 0.102 Uiso calc 1 . . H
C22 0.5387(4) 0.2814(7) 0.9052(3) 0.0796(19) Uani d 1 . . C
H22 0.542582 0.248738 0.95237 0.119 Uiso calc 1 . . H
C32 0.5526(3) 0.4115(7) 0.8915(3) 0.0759(17) Uani d 1 . . C
H32 0.567432 0.468019 0.929297 0.114 Uiso calc 1 . . H
C42 0.5442(3) 0.4579(5) 0.8209(3) 0.0587(14) Uani d 1 . . C
H42 0.552571 0.545961 0.810101 0.088 Uiso calc 1 . . H
C52 0.5229(3) 0.3685(4) 0.7669(2) 0.0461(11) Uani d 1 . . C
C62 0.5104(3) 0.4112(5) 0.6915(3) 0.0515(12) Uani d 1 . . C
H62 0.519881 0.498147 0.679 0.077 Uiso calc 1 . . H
C72 0.4466(3) 0.3011(4) 0.5240(2) 0.0434(11) Uani d 1 . . C
S13 0.33374(7) 0.16051(10) 0.69985(6) 0.0402(3) Uani d 1 . . S
N13 0.5782(2) 0.0605(4) 0.6595(2) 0.0467(10) Uani d 1 . . N
N23 0.4498(2) -0.0421(3) 0.70947(18) 0.0383(8) Uani d 1 . . N
N33 0.3800(2) -0.0889(3) 0.73422(18) 0.0410(9) Uani d 1 . . N
N43 0.2537(2) -0.0349(3) 0.7558(2) 0.0494(10) Uani d 1 . . N
H43A 0.245935 -0.11368 0.770743 0.074 Uiso calc 1 . . H
H43B 0.21587 0.021339 0.755562 0.074 Uiso calc 1 . . H
C13 0.6431(3) 0.1186(5) 0.6345(3) 0.0618(14) Uani d 1 . . C
H13 0.640509 0.205523 0.619049 0.093 Uiso calc 1 . . H
C23 0.7139(3) 0.0513(6) 0.6314(3) 0.0724(16) Uani d 1 . . C
H23 0.75793 0.09268 0.613159 0.109 Uiso calc 1 . . H
C33 0.7190(3) -0.0749(6) 0.6549(3) 0.0733(17) Uani d 1 . . C
H33 0.766683 -0.119957 0.653778 0.11 Uiso calc 1 . . H
C43 0.6523(3) -0.1358(5) 0.6807(3) 0.0612(14) Uani d 1 . . C
H43 0.654327 -0.222594 0.696375 0.092 Uiso calc 1 . . H
C53 0.5829(3) -0.0652(4) 0.6826(2) 0.0445(11) Uani d 1 . . C
C63 0.5105(3) -0.1171(4) 0.7089(2) 0.0431(11) Uani d 1 . . C
H63 0.507675 -0.203417 0.725141 0.065 Uiso calc 1 . . H
C73 0.3239(3) -0.0001(4) 0.7330(2) 0.0360(10) Uani d 1 . . C
Cl1 0.61215(10) 0.82563(15) 0.91257(9) 0.0714(4) Uani d 1 . . Cl
O1 0.5502(5) 0.8250(8) 0.8659(4) 0.202(4) Uani d 1 . . O
O2 0.6171(4) 0.7028(6) 0.9465(4) 0.169(3) Uani d 1 . . O
O3 0.5958(6) 0.9076(8) 0.9628(5) 0.285(6) Uani d 1 . . O
O4 0.6775(6) 0.8484(12) 0.8870(8) 0.360(8) Uani d 1 . . O
O1W 0.38588(19) 0.6311(3) 0.76188(18) 0.0565(9) Uani d 1 . . O
H1W1 0.366(2) 0.6970(8) 0.740(2) 0.085 Uiso d 1 . . H
H2W1 0.3992(10) 0.653(3) 0.8048(3) 0.085 Uiso d 1 . . H
O2W 0.8029(5) 1.0318(8) 0.8517(4) 0.240(4) Uani d 1 . . O
H1W2 0.7814(12) 0.9565(16) 0.8509(10) 0.359 Uiso d 1 . . H
H2W2 0.8221(6) 1.0415(11) 0.8968(6) 0.359 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N21 . 1.974(4) ?
Cu1 N11 . 2.042(3) ?
Cu1 S11 . 2.2590(13) ?
Cu1 S12 . 2.2847(14) ?
Cu2 N23 . 1.973(3) ?
Cu2 N22 . 2.047(3) ?
Cu2 N13 . 2.080(4) ?
Cu2 N12 . 2.306(4) ?
Cu2 S13 . 2.3270(14) ?
Cu2 S12 . 2.7361(14) ?
S11 C71 . 1.736(5) ?
N11 C11 . 1.333(5) ?
N11 C51 . 1.360(6) ?
N21 C61 . 1.278(5) ?
N21 N31 . 1.355(5) ?
N31 C71 . 1.326(6) ?
N41 C71 . 1.340(6) ?
N41 H41A . 0.86 ?
N41 H41B . 0.86 ?
C11 C21 . 1.381(6) ?
C11 H11 . 0.93 ?
C21 C31 . 1.381(7) ?
C21 H21 . 0.93 ?
C31 C41 . 1.383(7) ?
C31 H31 . 0.93 ?
C41 C51 . 1.377(6) ?
C41 H41 . 0.93 ?
C51 C61 . 1.450(6) ?
C61 H61 . 0.93 ?
S12 C72 . 1.755(4) ?
N12 C12 . 1.323(6) ?
N12 C52 . 1.339(5) ?
N22 C62 . 1.310(5) ?
N22 N32 . 1.356(5) ?
N32 C72 . 1.316(5) ?
N42 C72 . 1.356(5) ?
N42 H42A . 0.86 ?
N42 H42B . 0.86 ?
C12 C22 . 1.374(7) ?
C12 H12 . 0.93 ?
C22 C32 . 1.370(8) ?
C22 H22 . 0.93 ?
C32 C42 . 1.385(7) ?
C32 H32 . 0.93 ?
C42 C52 . 1.387(6) ?
C42 H42 . 0.93 ?
C52 C62 . 1.461(6) ?
C62 H62 . 0.93 ?
S13 C73 . 1.755(4) ?
N13 C13 . 1.344(6) ?
N13 C53 . 1.350(5) ?
N23 C63 . 1.282(5) ?
N23 N33 . 1.368(5) ?
N33 C73 . 1.313(5) ?
N43 C73 . 1.323(5) ?
N43 H43A . 0.86 ?
N43 H43B . 0.86 ?
C13 C23 . 1.384(7) ?
C13 H13 . 0.93 ?
C23 C33 . 1.358(7) ?
C23 H23 . 0.93 ?
C33 C43 . 1.387(7) ?
C33 H33 . 0.93 ?
C43 C53 . 1.382(6) ?
C43 H43 . 0.93 ?
C53 C63 . 1.435(6) ?
C63 H63 . 0.93 ?
Cl1 O4 . 1.240(9) ?
Cl1 O3 . 1.282(7) ?
Cl1 O1 . 1.335(6) ?
Cl1 O2 . 1.399(6) ?
O1W H1W1 . 0.846(5) ?
O1W H2W1 . 0.845(5) ?
O2W H1W2 . 0.848(5) ?
O2W H2W2 . 0.886(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
N21 Cu1 N11 80.48(15) . . ?
N21 Cu1 S11 83.82(12) . . ?
N11 Cu1 S11 159.93(11) . . ?
N21 Cu1 S12 175.07(12) . . ?
N11 Cu1 S12 94.91(11) . . ?
S11 Cu1 S12 101.06(5) . . ?
N23 Cu2 N22 177.71(15) . . ?
N23 Cu2 N13 80.12(15) . . ?
N22 Cu2 N13 99.44(15) . . ?
N23 Cu2 N12 101.00(14) . . ?
N22 Cu2 N12 76.73(14) . . ?
N13 Cu2 N12 90.36(14) . . ?
N23 Cu2 S13 82.71(11) . . ?
N22 Cu2 S13 97.78(11) . . ?
N13 Cu2 S13 162.75(11) . . ?
N12 Cu2 S13 94.54(11) . . ?
N23 Cu2 S12 105.52(10) . . ?
N22 Cu2 S12 76.73(11) . . ?
N13 Cu2 S12 91.66(11) . . ?
N12 Cu2 S12 153.35(10) . . ?
S13 Cu2 S12 91.34(4) . . ?
C71 S11 Cu1 94.57(17) . . ?
C11 N11 C51 117.9(4) . . ?
C11 N11 Cu1 130.3(3) . . ?
C51 N11 Cu1 111.7(3) . . ?
C61 N21 N31 121.2(4) . . ?
C61 N21 Cu1 116.2(3) . . ?
N31 N21 Cu1 122.4(3) . . ?
C71 N31 N21 112.1(4) . . ?
C71 N41 H41A 120 . . ?
C71 N41 H41B 120 . . ?
H41A N41 H41B 120 . . ?
N11 C11 C21 122.9(5) . . ?
N11 C11 H11 118.5 . . ?
C21 C11 H11 118.5 . . ?
C11 C21 C31 118.6(5) . . ?
C11 C21 H21 120.7 . . ?
C31 C21 H21 120.7 . . ?
C21 C31 C41 119.6(5) . . ?
C21 C31 H31 120.2 . . ?
C41 C31 H31 120.2 . . ?
C51 C41 C31 118.4(5) . . ?
C51 C41 H41 120.8 . . ?
C31 C41 H41 120.8 . . ?
N11 C51 C41 122.5(4) . . ?
N11 C51 C61 114.7(4) . . ?
C41 C51 C61 122.7(5) . . ?
N21 C61 C51 116.7(4) . . ?
N21 C61 H61 121.7 . . ?
C51 C61 H61 121.7 . . ?
N31 C71 N41 117.7(5) . . ?
N31 C71 S11 124.9(4) . . ?
N41 C71 S11 117.3(4) . . ?
C72 S12 Cu1 105.73(16) . . ?
C72 S12 Cu2 89.17(15) . . ?
Cu1 S12 Cu2 89.90(4) . . ?
C12 N12 C52 117.4(4) . . ?
C12 N12 Cu2 132.5(4) . . ?
C52 N12 Cu2 109.7(3) . . ?
C62 N22 N32 114.0(4) . . ?
C62 N22 Cu2 117.1(3) . . ?
N32 N22 Cu2 128.9(3) . . ?
C72 N32 N22 115.3(4) . . ?
C72 N42 H42A 120 . . ?
C72 N42 H42B 120 . . ?
H42A N42 H42B 120 . . ?
N12 C12 C22 123.5(5) . . ?
N12 C12 H12 118.2 . . ?
C22 C12 H12 118.2 . . ?
C32 C22 C12 118.9(5) . . ?
C32 C22 H22 120.6 . . ?
C12 C22 H22 120.6 . . ?
C22 C32 C42 119.2(5) . . ?
C22 C32 H32 120.4 . . ?
C42 C32 H32 120.4 . . ?
C32 C42 C52 117.6(5) . . ?
C32 C42 H42 121.2 . . ?
C52 C42 H42 121.2 . . ?
N12 C52 C42 123.3(4) . . ?
N12 C52 C62 116.0(4) . . ?
C42 C52 C62 120.7(4) . . ?
N22 C62 C52 120.3(4) . . ?
N22 C62 H62 119.9 . . ?
C52 C62 H62 119.9 . . ?
N32 C72 N42 114.9(4) . . ?
N32 C72 S12 129.4(4) . . ?
N42 C72 S12 115.6(3) . . ?
C73 S13 Cu2 94.81(15) . . ?
C13 N13 C53 119.0(4) . . ?
C13 N13 Cu2 129.5(4) . . ?
C53 N13 Cu2 111.4(3) . . ?
C63 N23 N33 119.9(4) . . ?
C63 N23 Cu2 115.4(3) . . ?
N33 N23 Cu2 124.7(3) . . ?
C73 N33 N23 112.9(3) . . ?
C73 N43 H43A 120 . . ?
C73 N43 H43B 120 . . ?
H43A N43 H43B 120 . . ?
N13 C13 C23 121.1(5) . . ?
N13 C13 H13 119.4 . . ?
C23 C13 H13 119.4 . . ?
C33 C23 C13 120.2(6) . . ?
C33 C23 H23 119.9 . . ?
C13 C23 H23 119.9 . . ?
C23 C33 C43 119.1(6) . . ?
C23 C33 H33 120.4 . . ?
C43 C33 H33 120.4 . . ?
C53 C43 C33 118.8(5) . . ?
C53 C43 H43 120.6 . . ?
C33 C43 H43 120.6 . . ?
N13 C53 C43 121.8(5) . . ?
N13 C53 C63 114.4(4) . . ?
C43 C53 C63 123.8(5) . . ?
N23 C63 C53 118.6(4) . . ?
N23 C63 H63 120.7 . . ?
C53 C63 H63 120.7 . . ?
N33 C73 N43 118.0(4) . . ?
N33 C73 S13 124.8(3) . . ?
N43 C73 S13 117.1(3) . . ?
O4 Cl1 O3 111.7(8) . . ?
O4 Cl1 O1 116.8(7) . . ?
O3 Cl1 O1 106.4(6) . . ?
O4 Cl1 O2 107.1(6) . . ?
O3 Cl1 O2 105.8(6) . . ?
O1 Cl1 O2 108.5(4) . . ?
H1W1 O1W H2W1 108.3(13) . . ?
H1W2 O2W H2W2 105.2(13) . . ?

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
C61 N21 N31 C71 -174.9(4) . . . . ?
Cu1 N21 N31 C71 10.7(5) . . . . ?
C51 N11 C11 C21 -0.4(6) . . . . ?
Cu1 N11 C11 C21 176.7(3) . . . . ?
N11 C11 C21 C31 0.4(7) . . . . ?
C11 C21 C31 C41 -0.2(7) . . . . ?
C21 C31 C41 C51 0.0(7) . . . . ?
C11 N11 C51 C41 0.1(6) . . . . ?
Cu1 N11 C51 C41 -177.5(3) . . . . ?
C11 N11 C51 C61 -178.7(4) . . . . ?
Cu1 N11 C51 C61 3.7(4) . . . . ?
C31 C41 C51 N11 0.1(7) . . . . ?
C31 C41 C51 C61 178.8(4) . . . . ?
N31 N21 C61 C51 -177.5(4) . . . . ?
Cu1 N21 C61 C51 -2.8(5) . . . . ?
N11 C51 C61 N21 -0.8(6) . . . . ?
C41 C51 C61 N21 -179.6(4) . . . . ?
N21 N31 C71 N41 -177.6(4) . . . . ?
N21 N31 C71 S11 2.1(6) . . . . ?
Cu1 S11 C71 N31 -10.6(4) . . . . ?
Cu1 S11 C71 N41 169.1(3) . . . . ?
C62 N22 N32 C72 -176.9(4) . . . . ?
Cu2 N22 N32 C72 0.7(6) . . . . ?
C52 N12 C12 C22 -0.5(8) . . . . ?
Cu2 N12 C12 C22 -172.4(4) . . . . ?
N12 C12 C22 C32 -1.1(9) . . . . ?
C12 C22 C32 C42 1.7(9) . . . . ?
C22 C32 C42 C52 -0.8(8) . . . . ?
C12 N12 C52 C42 1.4(7) . . . . ?
Cu2 N12 C52 C42 175.1(4) . . . . ?
C12 N12 C52 C62 -177.3(4) . . . . ?
Cu2 N12 C52 C62 -3.6(5) . . . . ?
C32 C42 C52 N12 -0.8(8) . . . . ?
C32 C42 C52 C62 177.9(5) . . . . ?
N32 N22 C62 C52 178.1(4) . . . . ?
Cu2 N22 C62 C52 0.2(6) . . . . ?
N12 C52 C62 N22 2.7(7) . . . . ?
C42 C52 C62 N22 -176.1(5) . . . . ?
N22 N32 C72 N42 177.0(4) . . . . ?
N22 N32 C72 S12 -7.8(6) . . . . ?
Cu1 S12 C72 N32 98.0(4) . . . . ?
Cu2 S12 C72 N32 8.4(4) . . . . ?
Cu1 S12 C72 N42 -86.9(4) . . . . ?
Cu2 S12 C72 N42 -176.5(4) . . . . ?
C63 N23 N33 C73 178.6(4) . . . . ?
Cu2 N23 N33 C73 -0.7(5) . . . . ?
C53 N13 C13 C23 0.7(7) . . . . ?
Cu2 N13 C13 C23 177.3(4) . . . . ?
N13 C13 C23 C33 -1.1(9) . . . . ?
C13 C23 C33 C43 1.2(9) . . . . ?
C23 C33 C43 C53 -1.0(8) . . . . ?
C13 N13 C53 C43 -0.5(7) . . . . ?
Cu2 N13 C53 C43 -177.6(4) . . . . ?
C13 N13 C53 C63 179.4(4) . . . . ?
Cu2 N13 C53 C63 2.2(5) . . . . ?
C33 C43 C53 N13 0.6(7) . . . . ?
C33 C43 C53 C63 -179.2(5) . . . . ?
N33 N23 C63 C53 180.0(4) . . . . ?
Cu2 N23 C63 C53 -0.7(5) . . . . ?
N13 C53 C63 N23 -1.1(6) . . . . ?
C43 C53 C63 N23 178.7(4) . . . . ?
N23 N33 C73 N43 179.9(3) . . . . ?
N23 N33 C73 S13 2.7(5) . . . . ?
Cu2 S13 C73 N33 -2.9(4) . . . . ?
Cu2 S13 C73 N43 179.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#N41 H41A O1 0.86 2.28 3.141(10) 175.3 2_546 yes
#N41 H41B O3 0.86 2.18 2.877(7) 138.3 4_575 yes
#C11 H11 S12 0.93 2.8 3.347(5) 118.9 . yes
#C11 H11 S12 0.93 2.88 3.764(5) 158.7 3_656 yes
#N42 H42A N32 0.86 2.38 3.163(5) 152.4 3_666 yes
#N42 H42B O2W 0.86 2.76 3.100(8) 105.3 4_575 yes
#C22 H22 N41 0.93 2.67 3.534(7) 154.9 4_666 yes
#N43 H43A S13 0.86 2.73 3.545(4) 158.7 2_546 yes
#N43 H43B O1W 0.86 2.07 2.919(5) 167.8 2_546 yes
#C23 H23 O2 0.93 2.66 3.594(9) 176.5 2_646 yes
N41 H41A O1 0.86 2.28 3.141(10) 175 2_546 yes
N41 H41B O3 0.86 2.18 2.877(7) 138 4_575 yes
C11 H11 S12 0.93 2.8 3.347(5) 119 . yes
C11 H11 S12 0.93 2.88 3.764(5) 159 3_656 yes
N42 H42A N32 0.86 2.38 3.163(5) 152 3_666 yes
N42 H42B O2W 0.86 2.76 3.100(8) 105 4_575 yes
C22 H22 N41 0.93 2.67 3.534(7) 155 4_666 yes
N43 H43A S13 0.86 2.73 3.545(4) 159 2_546 yes
N43 H43B O1W 0.86 2.07 2.919(5) 168 2_546 yes
C23 H23 O2 0.93 2.66 3.594(9) 177 2_646 yes
O1W H1W1 N33 0.846(5) 2.197(5) 2.897(5) 140.0(11) 1_565 yes
O1W H2W1 N31 0.845(5) 2.196(5) 2.931(5) 145.4(13) 2_556 yes
O2W H1W2 O4 0.848(5) 2.199(5) 2.919(11) 142.6(19) . yes
O2W H2W2 N42 0.886(5) 2.380(3) 3.100(8) 138.5(10) 4_676 yes


####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2217584'
loop_
_audit_author_name
_audit_author_address
'Gotzon Madariaga'
;Dpto de Fisica, Facultad de Ciencia y Tecnologia, Universidad de Pais Vasco
Spain
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_date             2017-07-24T18:17:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C8 H8 Cl Cu N5 O4 S2'
_chemical_formula_moiety         'C8 H8 Cu N5 S2, Cl O4'
_chemical_formula_weight         401.3

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.950(5)
_cell_length_b                   6.5697(17)
_cell_length_c                   15.010(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.96(2)
_cell_angle_gamma                90
_cell_volume                     1410.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1520
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      24.12
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prismatic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_T_max  0.9355

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'Mo Genix 3D VHF'
_diffrn_radiation_monochromator  'Graded multilayer mirror (W/Si)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            5377
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_theta_min         2.787
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             1762
_reflns_number_gt                801
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1154
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_refine_ls_number_reflns         1762
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.22546(6) 0.5 0.14674(5) 0.0649(4) Uani d 1 . . Cu
Cl1 0.34832(13) 0 0.45126(12) 0.0700(6) Uani d 1 . . Cl
S1 0.06767(13) 0.5 0.12701(12) 0.0689(6) Uani d 1 . . S
S2 0.23562(13) 0.5 -0.15995(11) 0.0573(5) Uani d 1 . . S
N1 0.3655(4) 0.5 0.2010(5) 0.0610(17) Uani d 1 . . N
N2 0.2348(4) 0.5 0.2783(3) 0.0578(17) Uani d 1 . . N
N3 0.1573(4) 0.5 0.3068(4) 0.073(2) Uani d 1 . . N
H3A 0.16095 0.5 0.365015 0.109 Uiso calc 1 . . H
N4 0.0002(4) 0.5 0.2710(4) 0.084(2) Uani d 1 . . N
H4B 0.006096 0.5 0.329744 0.126 Uiso calc 1 . . H
H4A -0.054529 0.5 0.231434 0.126 Uiso calc 1 . . H
N5 0.2205(4) 0.5 0.0196(4) 0.0671(19) Uani d 1 . . N
C1 0.4302(6) 0.5 0.1575(7) 0.077(3) Uani d 1 . . C
H1 0.411897 0.5 0.09271 0.116 Uiso calc 1 . . H
C2 0.5263(7) 0.5 0.2060(11) 0.112(4) Uani d 1 . . C
H2 0.571352 0.5 0.174345 0.168 Uiso calc 1 . . H
C3 0.5507(8) 0.5 0.2994(11) 0.126(5) Uani d 1 . . C
H3 0.613698 0.5 0.332973 0.19 Uiso calc 1 . . H
C4 0.4842(6) 0.5 0.3467(8) 0.105(4) Uani d 1 . . C
H4 0.501339 0.5 0.411428 0.158 Uiso calc 1 . . H
C5 0.3927(5) 0.5 0.2951(6) 0.067(2) Uani d 1 . . C
C6 0.3157(5) 0.5 0.3367(5) 0.061(2) Uani d 1 . . C
H6 0.325216 0.5 0.400762 0.092 Uiso calc 1 . . H
C7 0.0750(5) 0.5 0.2418(5) 0.068(2) Uani d 1 . . C
C8 0.2272(5) 0.5 -0.0550(5) 0.0495(18) Uani d 1 . . C
O1 0.3909(6) -0.1468(19) 0.5128(6) 0.111(4) Uani d 0.5 . . O
O2 0.2796(9) -0.073(3) 0.3811(7) 0.191(10) Uani d 0.5 . . O
O3 0.4082(7) 0.1014(17) 0.4108(7) 0.162(7) Uani d 0.5 . . O
O4 0.3130(14) 0.143(2) 0.4983(11) 0.189(8) Uani d 0.5 . . O



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
#Cl1 O2 6 1.327(10) ?
#Cl1 O1 6 1.359(9) ?
#Cl1 O4 6 1.369(11) ?
#Cl1 O3 6 1.390(9) ?
Cu1 N5 . 1.888(6) ?
Cu1 N2 . 1.939(5) ?
Cu1 N1 . 2.013(6) ?
Cu1 S1 . 2.290(2) ?
Cl1 O2 . 1.327(10) ?
Cl1 O1 . 1.359(9) ?
Cl1 O4 . 1.369(11) ?
Cl1 O3 . 1.390(9) ?
S1 C7 . 1.694(7) ?
S2 C8 . 1.617(7) ?
N1 C1 . 1.314(9) ?
N1 C5 . 1.352(9) ?
N2 C6 . 1.271(8) ?
N2 N3 . 1.346(7) ?
N3 C7 . 1.329(8) ?
N3 H3A . 0.86 ?
N4 C7 . 1.315(8) ?
N4 H4B . 0.86 ?
N4 H4A . 0.86 ?
N5 C8 . 1.153(8) ?
C1 C2 . 1.409(13) ?
C1 H1 . 0.93 ?
C2 C3 . 1.342(15) ?
C2 H2 . 0.93 ?
C3 C4 . 1.379(14) ?
C3 H3 . 0.93 ?
C4 C5 . 1.362(10) ?
C4 H4 . 0.93 ?
C5 C6 . 1.461(10) ?
C6 H6 . 0.93 ?
O1 O4 6 1.122(17) ?
O1 O3 6 1.653(13) ?
O2 O2 6 0.95(3) ?
O2 O4 6 1.745(17) ?
O3 O3 6 1.33(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
#O2 Cl1 O2 42.1(14) . 6 ?
N5 Cu1 N2 178.2(3) . . ?
N5 Cu1 N1 98.0(3) . . ?
N2 Cu1 N1 80.3(2) . . ?
N5 Cu1 S1 97.7(2) . . ?
N2 Cu1 S1 84.08(17) . . ?
N1 Cu1 S1 164.36(19) . . ?
O2 Cl1 O1 153.6(8) . 6 ?
O2 Cl1 O1 112.7(9) 6 6 ?
O2 Cl1 O1 112.7(9) . . ?
O2 Cl1 O1 153.6(8) 6 . ?
O1 Cl1 O1 90.4(10) 6 . ?
O2 Cl1 O4 109.2(11) . . ?
O2 Cl1 O4 80.6(10) 6 . ?
O1 Cl1 O4 48.6(8) 6 . ?
O1 Cl1 O4 108.1(7) . . ?
O2 Cl1 O4 80.6(10) . 6 ?
O2 Cl1 O4 109.2(11) 6 6 ?
O1 Cl1 O4 108.1(7) 6 6 ?
O1 Cl1 O4 48.6(8) . 6 ?
O4 Cl1 O4 86.5(11) . 6 ?
O2 Cl1 O3 85.9(8) . 6 ?
O2 Cl1 O3 105.9(8) 6 6 ?
O1 Cl1 O3 113.8(6) 6 6 ?
O1 Cl1 O3 73.9(7) . 6 ?
O4 Cl1 O3 161.5(9) . 6 ?
O4 Cl1 O3 107.0(8) 6 6 ?
O2 Cl1 O3 105.9(8) . . ?
O2 Cl1 O3 85.9(8) 6 . ?
O1 Cl1 O3 73.9(7) 6 . ?
O1 Cl1 O3 113.8(6) . . ?
O4 Cl1 O3 107.0(8) . . ?
O4 Cl1 O3 161.5(9) 6 . ?
O3 Cl1 O3 57.2(9) 6 . ?
C7 S1 Cu1 96.3(3) . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Cu1 128.9(7) . . ?
C5 N1 Cu1 112.5(5) . . ?
C6 N2 N3 121.0(6) . . ?
C6 N2 Cu1 118.3(5) . . ?
N3 N2 Cu1 120.7(4) . . ?
C7 N3 N2 117.7(6) . . ?
C7 N3 H3A 121.2 . . ?
N2 N3 H3A 121.2 . . ?
C7 N4 H4B 120 . . ?
C7 N4 H4A 120 . . ?
H4B N4 H4A 120 . . ?
C8 N5 Cu1 173.1(6) . . ?
N1 C1 C2 122.0(10) . . ?
N1 C1 H1 119 . . ?
C2 C1 H1 119 . . ?
C3 C2 C1 117.7(9) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.4(11) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.6(11) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 122.7(8) . . ?
N1 C5 C6 114.4(7) . . ?
C4 C5 C6 122.9(8) . . ?
N2 C6 C5 114.6(7) . . ?
N2 C6 H6 122.7 . . ?
C5 C6 H6 122.7 . . ?
N4 C7 N3 116.7(7) . . ?
N4 C7 S1 122.0(6) . . ?
N3 C7 S1 121.2(5) . . ?
N5 C8 S2 179.5(7) . . ?
O4 O1 Cl1 66.2(9) 6 . ?
O4 O1 O3 104.5(10) 6 6 ?
Cl1 O1 O3 53.9(5) . 6 ?
O2 O2 Cl1 69.0(7) 6 . ?
O2 O2 O4 105.3(7) 6 6 ?
Cl1 O2 O4 50.7(6) . 6 ?
O3 O3 Cl1 61.4(4) 6 . ?
O3 O3 O1 100.4(6) 6 6 ?
Cl1 O3 O1 52.2(5) . 6 ?
O1 O4 Cl1 65.2(9) 6 . ?
O1 O4 O2 100.2(10) 6 6 ?
Cl1 O4 O2 48.6(6) . 6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C7 180.0000(10) . . . . ?
Cu1 N2 N3 C7 0.0000(10) . . . . ?
C5 N1 C1 C2 0.0000(10) . . . . ?
Cu1 N1 C1 C2 180.0000(10) . . . . ?
N1 C1 C2 C3 0.000(2) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C1 N1 C5 C4 0.0000(10) . . . . ?
Cu1 N1 C5 C4 180.0000(10) . . . . ?
C1 N1 C5 C6 180.0000(10) . . . . ?
Cu1 N1 C5 C6 0.0000(10) . . . . ?
C3 C4 C5 N1 0.0000(10) . . . . ?
C3 C4 C5 C6 180.0000(10) . . . . ?
N3 N2 C6 C5 180.0000(10) . . . . ?
Cu1 N2 C6 C5 0.0000(10) . . . . ?
N1 C5 C6 N2 0.0000(10) . . . . ?
C4 C5 C6 N2 180.0000(10) . . . . ?
N2 N3 C7 N4 180.0000(10) . . . . ?
N2 N3 C7 S1 0.0000(10) . . . . ?
Cu1 S1 C7 N4 180.0000(10) . . . . ?
Cu1 S1 C7 N3 0.0000(10) . . . . ?
O2 Cl1 O1 O4 -52.8(14) . . . 6 ?
O2 Cl1 O1 O4 -38(2) 6 . . 6 ?
O1 Cl1 O1 O4 114.1(9) 6 . . 6 ?
O4 Cl1 O1 O4 68.0(13) . . . 6 ?
O3 Cl1 O1 O4 -131.3(12) 6 . . 6 ?
O3 Cl1 O1 O4 -173.4(10) . . . 6 ?
O2 Cl1 O1 O3 78.4(8) . . . 6 ?
O2 Cl1 O1 O3 93.4(18) 6 . . 6 ?
O1 Cl1 O1 O3 -114.7(6) 6 . . 6 ?
O4 Cl1 O1 O3 -160.7(10) . . . 6 ?
O4 Cl1 O1 O3 131.3(12) 6 . . 6 ?
O3 Cl1 O1 O3 -42.1(8) . . . 6 ?
O1 Cl1 O2 O2 20.8(16) 6 . . 6 ?
O1 Cl1 O2 O2 170.1(7) . . . 6 ?
O4 Cl1 O2 O2 50.0(6) . . . 6 ?
O4 Cl1 O2 O2 132.9(7) 6 . . 6 ?
O3 Cl1 O2 O2 -119.2(6) 6 . . 6 ?
O3 Cl1 O2 O2 -64.9(5) . . . 6 ?
O2 Cl1 O2 O4 -132.9(7) 6 . . 6 ?
O1 Cl1 O2 O4 -112.1(19) 6 . . 6 ?
O1 Cl1 O2 O4 37.3(9) . . . 6 ?
O4 Cl1 O2 O4 -82.9(12) . . . 6 ?
O3 Cl1 O2 O4 108.0(8) 6 . . 6 ?
O3 Cl1 O2 O4 162.2(8) . . . 6 ?
O2 Cl1 O3 O3 -74.3(8) . . . 6 ?
O2 Cl1 O3 O3 -111.8(7) 6 . . 6 ?
O1 Cl1 O3 O3 133.2(5) 6 . . 6 ?
O1 Cl1 O3 O3 50.0(6) . . . 6 ?
O4 Cl1 O3 O3 169.3(9) . . . 6 ?
O4 Cl1 O3 O3 34(2) 6 . . 6 ?
O2 Cl1 O3 O1 152.5(9) . . . 6 ?
O2 Cl1 O3 O1 115.0(8) 6 . . 6 ?
O1 Cl1 O3 O1 -83.2(10) . . . 6 ?
O4 Cl1 O3 O1 36.1(10) . . . 6 ?
O4 Cl1 O3 O1 -99(3) 6 . . 6 ?
O3 Cl1 O3 O1 -133.2(5) 6 . . 6 ?
O2 Cl1 O4 O1 -163.2(11) . . . 6 ?
O2 Cl1 O4 O1 -131.8(13) 6 . . 6 ?
O1 Cl1 O4 O1 73.9(13) . . . 6 ?
O4 Cl1 O4 O1 118.0(10) 6 . . 6 ?
O3 Cl1 O4 O1 -20(3) 6 . . 6 ?
O3 Cl1 O4 O1 -49.0(13) . . . 6 ?
O2 Cl1 O4 O2 -31.3(11) . . . 6 ?
O1 Cl1 O4 O2 131.8(13) 6 . . 6 ?
O1 Cl1 O4 O2 -154.3(9) . . . 6 ?
O4 Cl1 O4 O2 -110.2(10) 6 . . 6 ?
O3 Cl1 O4 O2 112(3) 6 . . 6 ?
O3 Cl1 O4 O2 82.8(9) . . . 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
_geom_hbond_publ_flag
#N3 H3A O1 0.86 2.39 3.150(13) 147.2 7_556 yes
#N3 H3A O1 0.86 2.39 3.150(13) 147.2 4_556 yes
#N3 H3A O4 0.86 2.19 2.980(15) 153.6 7_556 yes
#N3 H3A O4 0.86 2.19 2.980(15) 153.6 4_556 yes
#N4 H4B O1 0.86 2.6 3.320(12) 142 7_556 yes
#N4 H4B O1 0.86 2.6 3.320(12) 142 4_556 yes
#N4 H4B O3 0.86 2.26 2.902(11) 131.6 3_455 yes
#N4 H4B O3 0.86 2.26 2.902(11) 131.6 8_455 yes
N3 H3A O1 0.86 2.39 3.150(13) 147 7_556 yes
N3 H3A O1 0.86 2.39 3.150(13) 147 4_556 yes
N3 H3A O4 0.86 2.19 2.980(15) 154 7_556 yes
N3 H3A O4 0.86 2.19 2.980(15) 154 4_556 yes
N4 H4B O1 0.86 2.6 3.320(12) 142 7_556 yes
N4 H4B O1 0.86 2.6 3.320(12) 142 4_556 yes
N4 H4B O3 0.86 2.26 2.902(11) 132 3_455 yes
N4 H4B O3 0.86 2.26 2.902(11) 132 8_455 yes



