# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2048366'
loop_
_audit_author_name
_audit_author_address
'Alessandra Crispini'
;University of Calabria
Italy
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-05-19 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         'C12 H12 Cl2 Cu N2 O2, 2(H2 O)'
_chemical_formula_sum            'C12 H16 Cl2 Cu N2 O4'
_chemical_formula_weight         386.71

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   6.9309(11)
_cell_length_b                   9.6019(15)
_cell_length_c                   11.0089(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.855(9)
_cell_angle_gamma                90
_cell_volume                     731.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8165
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      31.00

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            15801
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_max         29.574
_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             2066
_reflns_number_gt                1802
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+0.4247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2065
_refine_ls_number_parameters     102
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.2500 0.26801(3) 0.2500 0.02536(10) Uani 1 2 d S T P . .
Cl1 Cl 0.48009(7) 0.43537(5) 0.28869(5) 0.03899(13) Uani 1 1 d . . . . .
O1 O -0.3704(2) -0.23094(15) -0.02717(13) 0.0393(3) Uani 1 1 d . . . . .
H1H H -0.4685 -0.2764 -0.0180 0.047 Uiso 1 1 calc R U . . .
O2 O -0.6831(2) -0.38764(18) 0.02608(18) 0.0518(4) Uani 1 1 d D . . . .
H1W H -0.679(4) -0.435(3) 0.0854(19) 0.050 Uiso 1 1 d D U . . .
H2W H -0.750(4) -0.427(3) -0.0273(19) 0.050 Uiso 1 1 d D U . . .
N1 N 0.07343(19) 0.10688(14) 0.19885(12) 0.0213(2) Uani 1 1 d . . . . .
C1 C -0.1028(2) 0.11609(18) 0.13995(15) 0.0254(3) Uani 1 1 d . . . . .
H1 H -0.1578 0.2038 0.1278 0.030 Uiso 1 1 calc R U . . .
C2 C -0.2061(2) 0.00038(18) 0.09655(14) 0.0254(3) Uani 1 1 d . . . . .
H2 H -0.3265 0.0111 0.0551 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1276(2) -0.13178(17) 0.11563(13) 0.0228(3) Uani 1 1 d . . . . .
C4 C 0.0541(2) -0.14169(17) 0.17945(14) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.1094 -0.2285 0.1957 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1511(2) -0.02152(16) 0.21833(13) 0.0204(3) Uani 1 1 d . . . . .
C12 C -0.2291(3) -0.26194(18) 0.06851(17) 0.0299(4) Uani 1 1 d . . . . .
H12A H -0.1348 -0.3261 0.0390 0.036 Uiso 1 1 calc R U . . .
H12B H -0.2910 -0.3070 0.1345 0.036 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
Cu N1 2.0287(13) 2 ?
Cu N1 2.0287(13) . ?
Cu Cl1 2.2838(5) 2 ?
Cu Cl1 2.2838(5) . ?
O1 C12 1.421(2) . ?
O2 O2 0.000(7) 1 ?
N1 C1 1.3470(19) . ?
N1 C5 1.357(2) . ?
C1 C2 1.389(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.403(2) . ?
C3 C12 1.509(2) . ?
C4 C5 1.389(2) . ?
C5 C5 1.495(3) 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 Cu N1 80.61(7) 2 . ?
N1 Cu Cl1 171.50(4) 2 2 ?
N1 Cu Cl1 94.83(4) . 2 ?
N1 Cu Cl1 94.83(4) 2 . ?
N1 Cu Cl1 171.50(4) . . ?
Cl1 Cu Cl1 90.56(3) 2 . ?
C1 N1 C5 118.25(13) . . ?
C1 N1 Cu 126.46(11) . . ?
C5 N1 Cu 115.05(10) . . ?
N1 C1 C2 122.87(15) . . ?
C1 C2 C3 119.39(14) . . ?
C2 C3 C4 117.78(15) . . ?
C2 C3 C12 122.35(14) . . ?
C4 C3 C12 119.87(15) . . ?
C5 C4 C3 119.85(15) . . ?
N1 C5 C4 121.84(13) . . ?
N1 C5 C5 114.54(8) . 2 ?
C4 C5 C5 123.61(9) . 2 ?
O1 C12 C3 111.32(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
C5 N1 C1 C2 -1.3(2) . . . . ?
Cu N1 C1 C2 172.87(12) . . . . ?
N1 C1 C2 C3 1.1(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C12 -178.50(15) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C12 C3 C4 C5 177.30(15) . . . . ?
C1 N1 C5 C4 0.0(2) . . . . ?
Cu N1 C5 C4 -174.84(12) . . . . ?
C1 N1 C5 C5 178.63(15) . . . 2 ?
Cu N1 C5 C5 3.8(2) . . . 2 ?
C3 C4 C5 N1 1.5(2) . . . . ?
C3 C4 C5 C5 -177.04(17) . . . 2 ?
C2 C3 C12 O1 19.8(2) . . . . ?
C4 C3 C12 O1 -159.13(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
O1 H1H O2 0.82 1.92 2.734(2) 172.0 1

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2048368'
loop_
_audit_author_name
_audit_author_address
'Alessandra Crispini' 'University of Calabria'
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-05-19 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            'C26 H21 Cu N3 O7 S'
_chemical_formula_weight         583.06

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'
Cu Cu 0.3201 1.2651 '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                   10.555(5)
_cell_length_b                   10.670(4)
_cell_length_c                   11.522(5)
_cell_angle_alpha                87.02(3)
_cell_angle_beta                 88.25(3)
_cell_angle_gamma                68.34(3)
_cell_volume                     1204.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4272
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.81

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            16495
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4353
_reflns_number_gt                3243
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.3581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4353
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Cu Cu 0.87933(3) 0.67258(3) 0.52239(3) 0.03173(13) Uani 1 1 d . . . . .
N1 N 1.0342(2) 0.7335(2) 0.53183(19) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.8416(2) 0.7919(2) 0.3790(2) 0.0278(5) Uani 1 1 d . . . . .
N3 N 0.8707(2) 0.8655(2) 0.8112(2) 0.0368(6) Uani 1 1 d . . . . .
S1 S 0.71842(7) 0.89133(7) 0.76929(6) 0.02988(19) Uani 1 1 d . . . . .
O1 O 0.93484(19) 0.53733(18) 0.64914(18) 0.0373(5) Uani 1 1 d . . . . .
O2 O 0.7255(2) 0.61632(18) 0.51352(17) 0.0357(5) Uani 1 1 d . . . . .
O3 O 0.6257(2) 1.02760(18) 0.7874(2) 0.0459(6) Uani 1 1 d . . . . .
O4 O 0.7197(2) 0.85002(19) 0.65060(17) 0.0385(5) Uani 1 1 d . . . . .
O5 O 0.7648(2) 1.19601(19) 0.10910(18) 0.0407(5) Uani 1 1 d . . . . .
H5A H 0.8301 1.2177 0.0920 0.061 Uiso 1 1 calc R U . . .
O6 O 1.4454(2) 0.8375(2) 0.61689(19) 0.0501(6) Uani 1 1 d . . . . .
H6A H 1.5184 0.8475 0.6065 0.075 Uiso 1 1 calc R U . . .
O7 O 1.0220(2) 0.7286(2) 0.9472(2) 0.0572(7) Uani 1 1 d . . . . .
C1 C 1.1285(3) 0.6966(3) 0.6153(2) 0.0314(7) Uani 1 1 d . . . . .
H1A H 1.1201 0.6402 0.6768 0.038 Uiso 1 1 calc R U . . .
C2 C 1.2381(3) 0.7389(3) 0.6138(2) 0.0308(7) Uani 1 1 d . . . . .
H2A H 1.3011 0.7114 0.6736 0.037 Uiso 1 1 calc R U . . .
C3 C 1.2528(3) 0.8231(2) 0.5218(2) 0.0260(6) Uani 1 1 d . . . . .
C4 C 1.1516(3) 0.8644(2) 0.4360(2) 0.0271(6) Uani 1 1 d . . . . .
H4A H 1.1568 0.9224 0.3746 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0446(3) 0.8191(2) 0.4430(2) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.9320(3) 0.8552(2) 0.3562(2) 0.0248(6) Uani 1 1 d . . . . .
C7 C 0.9180(3) 0.9426(3) 0.2598(2) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.9791 0.9863 0.2469 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8115(3) 0.9649(3) 0.1819(2) 0.0290(6) Uani 1 1 d . . . . .
C9 C 0.7214(3) 0.8985(3) 0.2063(3) 0.0349(7) Uani 1 1 d . . . . .
H9A H 0.6496 0.9108 0.1565 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7393(3) 0.8143(3) 0.3048(3) 0.0352(7) Uani 1 1 d . . . . .
H10A H 0.6779 0.7715 0.3202 0.042 Uiso 1 1 calc R U . . .
C11 C 1.3731(3) 0.8674(3) 0.5124(3) 0.0368(7) Uani 1 1 d . . . . .
H11A H 1.4331 0.8217 0.4497 0.044 Uiso 1 1 calc R U . . .
H11B H 1.3414 0.9638 0.4943 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7934(3) 1.0615(3) 0.0767(3) 0.0371(7) Uani 1 1 d . . . . .
H12A H 0.8759 1.0321 0.0294 0.045 Uiso 1 1 calc R U . . .
H12B H 0.7193 1.0593 0.0301 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8392(3) 0.4907(2) 0.6786(2) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.8580(3) 0.4012(3) 0.7760(3) 0.0348(7) Uani 1 1 d . . . . .
H14A H 0.9374 0.3857 0.8169 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7769(4) 0.3315(3) 0.8217(3) 0.0419(8) Uani 1 1 d . . . . .
H15A H 0.8131 0.2738 0.8857 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6514(4) 0.3352(3) 0.7863(3) 0.0452(9) Uani 1 1 d . . . . .
H16A H 0.6164 0.2769 0.8262 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5723(3) 0.4168(3) 0.6975(3) 0.0425(8) Uani 1 1 d . . . . .
H17A H 0.4872 0.4112 0.6894 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6018(3) 0.5062(3) 0.6186(3) 0.0348(7) Uani 1 1 d . . . . .
H18A H 0.5313 0.5538 0.5683 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7202(3) 0.5366(3) 0.6020(2) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.6838(3) 0.7733(3) 0.8675(2) 0.0269(6) Uani 1 1 d . . . . .
C21 C 0.5690(3) 0.7405(3) 0.8811(3) 0.0351(7) Uani 1 1 d . . . . .
H21A H 0.4922 0.7823 0.8356 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5743(3) 0.6413(3) 0.9667(3) 0.0407(8) Uani 1 1 d . . . . .
H22A H 0.4989 0.6168 0.9793 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6900(3) 0.5784(3) 1.0335(3) 0.0451(8) Uani 1 1 d . . . . .
H23A H 0.6908 0.5120 1.0893 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8050(3) 0.6130(3) 1.0184(3) 0.0409(8) Uani 1 1 d . . . . .
H24A H 0.8822 0.5706 1.0632 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8004(3) 0.7131(3) 0.9340(2) 0.0297(7) Uani 1 1 d . . . . .
C26 C 0.9093(3) 0.7693(3) 0.8981(3) 0.0359(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O2 1.935(2) . ?
Cu O1 1.941(2) . ?
Cu N1 1.977(2) . ?
Cu N2 1.989(2) . ?
N1 C1 1.342(4) . ?
N1 C5 1.365(3) . ?
N2 C10 1.341(4) . ?
N2 C6 1.370(3) . ?
N3 C26 1.354(4) . ?
N3 S1 1.612(3) . ?
S1 O3 1.444(2) . ?
S1 O4 1.457(2) . ?
S1 C20 1.779(3) . ?
O1 C13 1.310(3) . ?
O2 C19 1.307(3) . ?
O5 C12 1.420(3) . ?
O6 C11 1.403(3) . ?
O7 C26 1.247(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.408(4) . ?
C3 C11 1.510(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.502(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.395(4) . ?
C8 C12 1.518(4) . ?
C9 C10 1.383(4) . ?
C13 C14 1.404(4) . ?
C13 C19 1.471(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.385(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.394(4) . ?
C18 C19 1.408(4) . ?
C20 C21 1.383(4) . ?
C20 C25 1.391(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.397(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.518(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
O2 Cu O1 84.06(8) . . ?
O2 Cu N1 178.94(8) . . ?
O1 Cu N1 96.52(9) . . ?
O2 Cu N2 97.41(9) . . ?
O1 Cu N2 171.94(9) . . ?
N1 Cu N2 82.14(9) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Cu 126.00(18) . . ?
C5 N1 Cu 115.41(18) . . ?
C10 N2 C6 118.5(2) . . ?
C10 N2 Cu 126.67(18) . . ?
C6 N2 Cu 114.82(18) . . ?
C26 N3 S1 111.13(19) . . ?
O3 S1 O4 113.56(13) . . ?
O3 S1 N3 112.26(13) . . ?
O4 S1 N3 110.91(13) . . ?
O3 S1 C20 111.52(13) . . ?
O4 S1 C20 109.50(12) . . ?
N3 S1 C20 98.04(13) . . ?
C13 O1 Cu 111.96(17) . . ?
C19 O2 Cu 111.83(18) . . ?
N1 C1 C2 123.0(2) . . ?
C1 C2 C3 119.3(3) . . ?
C2 C3 C4 117.6(2) . . ?
C2 C3 C11 121.8(3) . . ?
C4 C3 C11 120.6(2) . . ?
C5 C4 C3 120.2(2) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 113.8(2) . . ?
C4 C5 C6 124.8(2) . . ?
N2 C6 C7 121.4(2) . . ?
N2 C6 C5 113.8(2) . . ?
C7 C6 C5 124.8(2) . . ?
C6 C7 C8 119.9(2) . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 C12 121.6(3) . . ?
C7 C8 C12 120.7(2) . . ?
C10 C9 C8 119.7(3) . . ?
N2 C10 C9 122.8(3) . . ?
O6 C11 C3 110.7(2) . . ?
O5 C12 C8 112.0(2) . . ?
O1 C13 C14 119.1(3) . . ?
O1 C13 C19 115.1(2) . . ?
C14 C13 C19 125.7(3) . . ?
C15 C14 C13 130.6(3) . . ?
C16 C15 C14 130.0(3) . . ?
C15 C16 C17 126.8(3) . . ?
C16 C17 C18 129.5(3) . . ?
C17 C18 C19 131.0(3) . . ?
O2 C19 C18 118.3(3) . . ?
O2 C19 C13 115.8(2) . . ?
C18 C19 C13 125.8(3) . . ?
C21 C20 C25 123.4(3) . . ?
C21 C20 S1 130.5(2) . . ?
C25 C20 S1 106.10(19) . . ?
C20 C21 C22 116.5(3) . . ?
C23 C22 C21 121.3(3) . . ?
C22 C23 C24 121.3(3) . . ?
C25 C24 C23 117.9(3) . . ?
C20 C25 C24 119.5(3) . . ?
C20 C25 C26 111.2(2) . . ?
C24 C25 C26 129.3(3) . . ?
O7 C26 N3 125.1(3) . . ?
O7 C26 C25 121.3(3) . . ?
N3 C26 C25 113.6(2) . . ?

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
C26 N3 S1 O3 117.9(2) . . . . ?
C26 N3 S1 O4 -113.9(2) . . . . ?
C26 N3 S1 C20 0.6(2) . . . . ?
C5 N1 C1 C2 -1.6(4) . . . . ?
Cu N1 C1 C2 177.14(19) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C1 C2 C3 C11 -177.2(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C11 C3 C4 C5 177.5(2) . . . . ?
C1 N1 C5 C4 1.9(4) . . . . ?
Cu N1 C5 C4 -177.01(19) . . . . ?
C1 N1 C5 C6 -178.9(2) . . . . ?
Cu N1 C5 C6 2.2(3) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 -179.3(2) . . . . ?
C10 N2 C6 C7 1.1(4) . . . . ?
Cu N2 C6 C7 -179.4(2) . . . . ?
C10 N2 C6 C5 -178.1(2) . . . . ?
Cu N2 C6 C5 1.4(3) . . . . ?
N1 C5 C6 N2 -2.4(3) . . . . ?
C4 C5 C6 N2 176.8(2) . . . . ?
N1 C5 C6 C7 178.5(2) . . . . ?
C4 C5 C6 C7 -2.4(4) . . . . ?
N2 C6 C7 C8 -1.6(4) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C6 C7 C8 C12 179.2(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C12 C8 C9 C10 -178.1(3) . . . . ?
C6 N2 C10 C9 0.1(4) . . . . ?
Cu N2 C10 C9 -179.5(2) . . . . ?
C8 C9 C10 N2 -0.6(5) . . . . ?
C2 C3 C11 O6 -12.6(4) . . . . ?
C4 C3 C11 O6 168.3(2) . . . . ?
C9 C8 C12 O5 115.2(3) . . . . ?
C7 C8 C12 O5 -62.9(3) . . . . ?
Cu O1 C13 C14 -174.1(2) . . . . ?
Cu O1 C13 C19 7.2(3) . . . . ?
O1 C13 C14 C15 -175.9(3) . . . . ?
C19 C13 C14 C15 2.6(5) . . . . ?
C13 C14 C15 C16 -3.0(6) . . . . ?
C14 C15 C16 C17 -3.3(6) . . . . ?
C15 C16 C17 C18 4.8(6) . . . . ?
C16 C17 C18 C19 2.8(6) . . . . ?
Cu O2 C19 C18 169.13(19) . . . . ?
Cu O2 C19 C13 -8.6(3) . . . . ?
C17 C18 C19 O2 173.7(3) . . . . ?
C17 C18 C19 C13 -8.8(5) . . . . ?
O1 C13 C19 O2 1.0(4) . . . . ?
C14 C13 C19 O2 -177.6(2) . . . . ?
O1 C13 C19 C18 -176.6(2) . . . . ?
C14 C13 C19 C18 4.8(4) . . . . ?
O3 S1 C20 C21 62.3(3) . . . . ?
O4 S1 C20 C21 -64.2(3) . . . . ?
N3 S1 C20 C21 -179.9(3) . . . . ?
O3 S1 C20 C25 -118.1(2) . . . . ?
O4 S1 C20 C25 115.4(2) . . . . ?
N3 S1 C20 C25 -0.2(2) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
S1 C20 C21 C22 179.5(2) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C21 C20 C25 C24 0.8(4) . . . . ?
S1 C20 C25 C24 -178.8(2) . . . . ?
C21 C20 C25 C26 179.5(3) . . . . ?
S1 C20 C25 C26 -0.1(3) . . . . ?
C23 C24 C25 C20 -0.8(4) . . . . ?
C23 C24 C25 C26 -179.2(3) . . . . ?
S1 N3 C26 O7 179.8(3) . . . . ?
S1 N3 C26 C25 -0.8(3) . . . . ?
C20 C25 C26 O7 180.0(3) . . . . ?
C24 C25 C26 O7 -1.5(5) . . . . ?
C20 C25 C26 N3 0.6(4) . . . . ?
C24 C25 C26 N3 179.1(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
O5 H5A O7 0.82 1.89 2.707(3) 178.8 2_776
O6 H6A O4 0.82 2.21 2.984(3) 157.7 1_655
C1 H1A O1 0.93 2.61 3.109(3) 114.6 .
C7 H7A N3 0.93 2.67 3.595(4) 172.0 2_776
C10 H10A O2 0.93 2.65 3.154(4) 114.7 .
C11 H11B O4 0.97 2.43 3.305(4) 149.1 2_776
C21 H21A O6 0.93 2.58 3.310(4) 135.9 1_455

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2048367'
loop_
_audit_author_name
_audit_author_address
'Alessandra Crispini'
;University of Calabria
Italy
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-05-19 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            'C19 H19 Cl Cu N2 O5'
_chemical_formula_weight         454.35

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'
Cu Cu 0.3201 1.2651 '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                   9.109(2)
_cell_length_b                   10.048(3)
_cell_length_c                   11.646(3)
_cell_angle_alpha                70.788(12)
_cell_angle_beta                 75.475(13)
_cell_angle_gamma                75.667(13)
_cell_volume                     958.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5588
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.15

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            15255
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3860
_reflns_number_gt                2975
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.8295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3860
_refine_ls_number_parameters     270
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
Cu Cu 0.57759(5) 0.82151(5) 0.68829(4) 0.03464(14) Uani 1 1 d . . . . .
Cl Cl 0.73144(11) 0.78033(10) 0.87466(9) 0.0437(2) Uani 1 1 d . . . . .
O1 O 0.7444(3) 0.8618(3) 0.5491(2) 0.0415(6) Uani 1 1 d . . . . .
O2 O 0.5182(3) 1.0266(2) 0.6435(2) 0.0381(6) Uani 1 1 d . . . . .
O3 O 0.7979(3) 0.0881(3) 0.7896(3) 0.0752(11) Uani 1 1 d . . . . .
H3A H 0.8016 0.0012 0.8115 0.113 Uiso 1 1 calc R U . . .
O4 O -0.1312(3) 0.7735(3) 1.0973(2) 0.0529(7) Uani 1 1 d . . . . .
H4A H -0.1775 0.7978 1.0396 0.079 Uiso 1 1 calc R U . . .
O5 O -0.1839(5) 0.6862(4) 1.3673(3) 0.0932(13) Uani 1 1 d D . . . .
H1W H -0.202(5) 0.753(4) 1.405(3) 0.050 Uiso 1 1 d D U . . .
H2W H -0.213(5) 0.717(4) 1.294(3) 0.050 Uiso 1 1 d D U . . .
N1 N 0.6148(3) 0.6106(3) 0.7226(3) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.3845(3) 0.7860(3) 0.8070(3) 0.0325(7) Uani 1 1 d . . . . .
C1 C 0.7369(4) 0.5281(4) 0.6739(3) 0.0379(9) Uani 1 1 d . . . . .
H1 H 0.8135 0.5720 0.6150 0.043(11) Uiso 1 1 calc R . . . .
C2 C 0.7547(4) 0.3815(4) 0.7069(3) 0.0377(9) Uani 1 1 d . . . . .
H2 H 0.8413 0.3278 0.6705 0.049(11) Uiso 1 1 calc R . . . .
C3 C 0.6421(4) 0.3144(4) 0.7951(3) 0.0347(8) Uani 1 1 d . . . . .
C4 C 0.5152(4) 0.3995(4) 0.8466(3) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.4376 0.3576 0.9060 0.045(11) Uiso 1 1 calc R . . . .
C5 C 0.5044(4) 0.5462(4) 0.8095(3) 0.0294(7) Uani 1 1 d . . . . .
C6 C 0.3736(4) 0.6466(4) 0.8591(3) 0.0309(8) Uani 1 1 d . . . . .
C7 C 0.2488(4) 0.6047(4) 0.9487(3) 0.0333(8) Uani 1 1 d . . . . .
H7 H 0.2452 0.5078 0.9852 0.038(10) Uiso 1 1 calc R . . . .
C8 C 0.1290(4) 0.7077(4) 0.9839(3) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.1401(4) 0.8494(4) 0.9279(4) 0.0437(10) Uani 1 1 d . . . . .
H9 H 0.0606 0.9211 0.9480 0.038(10) Uiso 1 1 calc R . . . .
C10 C 0.2698(4) 0.8851(4) 0.8415(4) 0.0408(9) Uani 1 1 d . . . . .
H10 H 0.2774 0.9813 0.8064 0.048(11) Uiso 1 1 calc R . . . .
C11 C -0.0072(4) 0.6615(4) 1.0822(4) 0.0468(10) Uani 1 1 d . . . . .
H11B H -0.0438 0.5911 1.0613 0.056 Uiso 1 1 calc R U . . .
H11A H 0.0273 0.6151 1.1606 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6514(4) 0.1553(4) 0.8362(4) 0.0456(10) Uani 1 1 d . . . . .
H12B H 0.6317 0.1216 0.9259 0.055 Uiso 1 1 calc R U . . .
H12A H 0.5735 0.1312 0.8068 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7487(4) 0.9980(4) 0.5048(3) 0.0348(8) Uani 1 1 d . . . . .
C14 C 0.8731(4) 1.0427(5) 0.4129(3) 0.0443(10) Uani 1 1 d . . . . .
H14 H 0.9428 0.9696 0.3856 0.047(12) Uiso 1 1 calc R . . . .
C15 C 0.9089(5) 1.1780(5) 0.3562(4) 0.0521(11) Uani 1 1 d . . . . .
H15 H 1.0019 1.1810 0.3005 0.062(13) Uiso 1 1 calc R . . . .
C16 C 0.8279(5) 1.3089(5) 0.3696(4) 0.0557(12) Uani 1 1 d . . . . .
H16 H 0.8743 1.3878 0.3242 0.060(13) Uiso 1 1 calc R . . . .
C17 C 0.6864(5) 1.3361(5) 0.4425(4) 0.0520(11) Uani 1 1 d . . . . .
H17 H 0.6469 1.4323 0.4367 0.050(12) Uiso 1 1 calc R . . . .
C18 C 0.5940(5) 1.2412(4) 0.5233(4) 0.0436(9) Uani 1 1 d . . . . .
H18 H 0.4998 1.2840 0.5607 0.046(11) Uiso 1 1 calc R . . . .
C19 C 0.6189(4) 1.0916(4) 0.5580(3) 0.0339(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O2 1.922(2) . ?
Cu O1 1.933(2) . ?
Cu N2 1.974(3) . ?
Cu N1 1.980(3) . ?
Cu Cl 2.7375(12) . ?
O1 C13 1.301(4) . ?
O2 C19 1.292(4) . ?
O3 C12 1.401(4) . ?
O4 C11 1.405(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.354(4) . ?
N2 C10 1.336(4) . ?
N2 C6 1.349(4) . ?
C1 C2 1.373(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.389(5) . ?
C3 C12 1.497(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.488(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.376(5) . ?
C8 C11 1.513(5) . ?
C9 C10 1.383(5) . ?
C13 C14 1.399(5) . ?
C13 C19 1.460(5) . ?
C14 C15 1.382(6) . ?
C15 C16 1.377(6) . ?
C16 C17 1.374(6) . ?
C17 C18 1.383(5) . ?
C18 C19 1.397(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
O2 Cu O1 83.35(10) . . ?
O2 Cu N2 94.73(11) . . ?
O1 Cu N2 169.38(12) . . ?
O2 Cu N1 171.76(12) . . ?
O1 Cu N1 98.34(11) . . ?
N2 Cu N1 82.12(12) . . ?
O2 Cu Cl 99.92(8) . . ?
O1 Cu Cl 98.76(9) . . ?
N2 Cu Cl 91.86(9) . . ?
N1 Cu Cl 87.82(9) . . ?
C13 O1 Cu 112.4(2) . . ?
C19 O2 Cu 113.2(2) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Cu 127.3(2) . . ?
C5 N1 Cu 114.3(2) . . ?
C10 N2 C6 118.7(3) . . ?
C10 N2 Cu 126.4(2) . . ?
C6 N2 Cu 114.9(2) . . ?
N1 C1 C2 123.0(3) . . ?
C1 C2 C3 119.2(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C12 122.9(3) . . ?
C4 C3 C12 119.0(3) . . ?
C5 C4 C3 119.8(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 114.0(3) . . ?
C7 C6 C5 124.4(3) . . ?
C6 C7 C8 119.7(3) . . ?
C9 C8 C7 118.0(3) . . ?
C9 C8 C11 122.4(3) . . ?
C7 C8 C11 119.6(3) . . ?
C8 C9 C10 119.8(4) . . ?
N2 C10 C9 122.2(4) . . ?
O4 C11 C8 114.6(3) . . ?
O3 C12 C3 110.0(3) . . ?
O1 C13 C14 119.0(3) . . ?
O1 C13 C19 115.1(3) . . ?
C14 C13 C19 125.8(4) . . ?
C15 C14 C13 130.3(4) . . ?
C16 C15 C14 129.9(4) . . ?
C17 C16 C15 127.3(4) . . ?
C16 C17 C18 129.3(4) . . ?
C17 C18 C19 130.7(4) . . ?
O2 C19 C18 118.6(3) . . ?
O2 C19 C13 115.2(3) . . ?
C18 C19 C13 126.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.8(5) . . . . ?
Cu N1 C1 C2 177.7(3) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C12 179.7(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C12 C3 C4 C5 -179.7(3) . . . . ?
C1 N1 C5 C4 -0.8(5) . . . . ?
Cu N1 C5 C4 -178.2(3) . . . . ?
C1 N1 C5 C6 179.5(3) . . . . ?
Cu N1 C5 C6 2.1(4) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C10 N2 C6 C7 -1.4(5) . . . . ?
Cu N2 C6 C7 176.6(3) . . . . ?
C10 N2 C6 C5 177.4(3) . . . . ?
Cu N2 C6 C5 -4.6(4) . . . . ?
N1 C5 C6 N2 1.6(4) . . . . ?
C4 C5 C6 N2 -178.1(3) . . . . ?
N1 C5 C6 C7 -179.7(3) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
N2 C6 C7 C8 1.9(5) . . . . ?
C5 C6 C7 C8 -176.7(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C11 -179.8(3) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C11 C8 C9 C10 177.9(4) . . . . ?
C6 N2 C10 C9 -0.7(6) . . . . ?
Cu N2 C10 C9 -178.4(3) . . . . ?
C8 C9 C10 N2 2.1(6) . . . . ?
C9 C8 C11 O4 9.5(6) . . . . ?
C7 C8 C11 O4 -171.0(3) . . . . ?
C2 C3 C12 O3 10.1(5) . . . . ?
C4 C3 C12 O3 -170.2(3) . . . . ?
Cu O1 C13 C14 172.9(3) . . . . ?
Cu O1 C13 C19 -7.1(4) . . . . ?
O1 C13 C14 C15 -176.1(4) . . . . ?
C19 C13 C14 C15 3.9(7) . . . . ?
C13 C14 C15 C16 -3.7(8) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C15 C16 C17 C18 3.1(8) . . . . ?
C16 C17 C18 C19 2.7(8) . . . . ?
Cu O2 C19 C18 -175.7(3) . . . . ?
Cu O2 C19 C13 5.5(4) . . . . ?
C17 C18 C19 O2 174.7(4) . . . . ?
C17 C18 C19 C13 -6.6(7) . . . . ?
O1 C13 C19 O2 1.2(5) . . . . ?
C14 C13 C19 O2 -178.8(3) . . . . ?
O1 C13 C19 C18 -177.6(3) . . . . ?
C14 C13 C19 C18 2.4(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
O3 H3A Cl 0.82 2.29 3.086(3) 162.2 1_545
O4 H4A Cl 0.82 2.35 3.125(3) 158.8 1_455
O5 H1W O1 0.88(2) 2.19(2) 3.035(5) 162(4) 1_456
O5 H2W O4 0.89(2) 2.15(3) 2.919(5) 144(4) .
C4 H4 Cl 0.93 2.75 3.652(4) 163.3 2_667
C7 H7 Cl 0.93 2.80 3.719(4) 168.9 2_667
C10 H10 O2 0.93 2.54 3.045(4) 114.5 .
C12 H12A O2 0.97 2.65 3.498(5) 145.9 1_545

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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 2048369'
loop_
_audit_author_name
_audit_author_address
'Alessandra Crispini'
;University of Calabria
Italy
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-05-19 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         'C26 H21 Cu N3 O7 S, H2 O'
_chemical_formula_sum            'C26 H23 Cu N3 O8 S'
_chemical_formula_weight         601.07

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'
Cu Cu 0.3201 1.2651 '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                   10.4833(7)
_cell_length_b                   10.9633(9)
_cell_length_c                   11.1057(9)
_cell_angle_alpha                86.33(4)
_cell_angle_beta                 87.40(4)
_cell_angle_gamma                81.78(4)
_cell_volume                     1259.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7835
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.41

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            22203
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         26.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5216
_reflns_number_gt                4082
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+1.0595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5216
_refine_ls_number_parameters     358
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Cu Cu 0.62630(3) 0.99219(3) 0.61558(3) 0.03599(14) Uani 1 1 d . . . . .
S1 S 0.76883(9) 1.22487(8) 0.77137(8) 0.0459(2) Uani 1 1 d . . . . .
O1 O 0.5832(2) 1.13056(19) 0.50114(18) 0.0389(5) Uani 1 1 d . . . . .
O2 O 0.7729(2) 0.9540(2) 0.50789(19) 0.0440(5) Uani 1 1 d . . . . .
O3 O 0.8622(3) 1.2365(3) 0.8612(3) 0.0718(8) Uani 1 1 d . . . . .
O4 O 0.7697(3) 1.0994(2) 0.7391(2) 0.0565(6) Uani 1 1 d . . . . .
O5 O 0.7165(3) 0.5741(3) 1.1052(3) 0.0752(8) Uani 1 1 d . . . . .
H5A H 0.6524 0.5637 1.1476 0.113 Uiso 1 1 calc R U . . .
O6 O 0.0888(3) 1.1864(3) 0.9843(3) 0.0752(8) Uani 1 1 d . . . . .
H6A H 0.0266 1.1812 0.9436 0.113 Uiso 1 1 calc R U . . .
O7 O 0.4816(3) 1.4515(3) 0.7436(3) 0.0749(9) Uani 1 1 d . . . . .
O8 O 0.9623(4) 0.5625(4) 0.1948(5) 0.1131(14) Uani 1 1 d D . . . .
H1W H 1.002(7) 0.629(5) 0.164(7) 0.204 Uiso 1 1 d D U . . .
H2W H 0.910(7) 0.544(7) 0.133(5) 0.204 Uiso 1 1 d D U . . .
N1 N 0.4796(2) 1.0308(2) 0.7292(2) 0.0309(5) Uani 1 1 d . . . . .
N2 N 0.6575(2) 0.8420(2) 0.7256(2) 0.0338(5) Uani 1 1 d . . . . .
N3 N 0.6278(3) 1.2882(3) 0.8107(3) 0.0518(7) Uani 1 1 d . . . . .
C1 C 0.3906(3) 1.1312(3) 0.7216(3) 0.0390(7) Uani 1 1 d . . . . .
H1B H 0.3979 1.1902 0.6587 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2889(3) 1.1497(3) 0.8039(3) 0.0407(7) Uani 1 1 d . . . . .
H2B H 0.2283 1.2203 0.7962 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2767(3) 1.0623(3) 0.8990(3) 0.0389(7) Uani 1 1 d . . . . .
C4 C 0.3709(3) 0.9583(3) 0.9080(3) 0.0373(7) Uani 1 1 d . . . . .
H4A H 0.3667 0.8991 0.9713 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4701(3) 0.9446(3) 0.8220(2) 0.0321(6) Uani 1 1 d . . . . .
C6 C 0.5736(3) 0.8371(3) 0.8209(3) 0.0321(6) Uani 1 1 d . . . . .
C7 C 0.5863(3) 0.7384(3) 0.9072(3) 0.0381(7) Uani 1 1 d . . . . .
H7A H 0.5272 0.7371 0.9722 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6865(3) 0.6426(3) 0.8964(3) 0.0411(7) Uani 1 1 d . . . . .
C9 C 0.7723(3) 0.6489(3) 0.7973(3) 0.0439(7) Uani 1 1 d . . . . .
H9A H 0.8410 0.5862 0.7868 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7545(3) 0.7490(3) 0.7147(3) 0.0427(7) Uani 1 1 d . . . . .
H10A H 0.8122 0.7520 0.6489 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1667(3) 1.0743(4) 0.9917(3) 0.0553(9) Uani 1 1 d . . . . .
H11A H 0.1144 1.0095 0.9822 0.066 Uiso 1 1 calc R U . . .
H11B H 0.2018 1.0615 1.0716 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7030(4) 0.5347(3) 0.9906(3) 0.0560(9) Uani 1 1 d . . . . .
H12A H 0.6286 0.4913 0.9914 0.067 Uiso 1 1 calc R U . . .
H12B H 0.7786 0.4775 0.9687 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6763(3) 1.1440(3) 0.4218(2) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.6637(3) 1.2467(3) 0.3399(3) 0.0390(7) Uani 1 1 d . . . . .
H14A H 0.5869 1.3000 0.3486 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7471(4) 1.2825(3) 0.2473(3) 0.0482(8) Uani 1 1 d . . . . .
H15A H 0.7169 1.3546 0.2025 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8685(4) 1.2259(3) 0.2127(3) 0.0546(9) Uani 1 1 d . . . . .
H16A H 0.9097 1.2647 0.1483 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9357(4) 1.1187(3) 0.2624(3) 0.0500(8) Uani 1 1 d . . . . .
H17A H 1.0177 1.0965 0.2282 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8999(3) 1.0383(3) 0.3559(3) 0.0437(7) Uani 1 1 d . . . . .
H18A H 0.9613 0.9703 0.3735 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7857(3) 1.0436(3) 0.4278(3) 0.0352(6) Uani 1 1 d . . . . .
C20 C 0.7924(3) 1.3237(3) 0.6416(3) 0.0425(7) Uani 1 1 d . . . . .
C21 C 0.8954(4) 1.3258(4) 0.5598(4) 0.0556(9) Uani 1 1 d . . . . .
H21A H 0.9694 1.2682 0.5664 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8837(4) 1.4177(4) 0.4673(4) 0.0610(10) Uani 1 1 d . . . . .
H22A H 0.9514 1.4215 0.4107 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7741(4) 1.5038(4) 0.4569(4) 0.0621(10) Uani 1 1 d . . . . .
H23A H 0.7692 1.5643 0.3939 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6715(4) 1.5005(3) 0.5396(3) 0.0545(9) Uani 1 1 d . . . . .
H24A H 0.5975 1.5582 0.5330 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6818(3) 1.4087(3) 0.6331(3) 0.0435(7) Uani 1 1 d . . . . .
C26 C 0.5866(4) 1.3855(3) 0.7340(3) 0.0497(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O2 1.919(2) . ?
Cu O1 1.931(2) . ?
Cu N1 1.961(2) . ?
Cu N2 1.983(3) . ?
S1 O4 1.443(3) . ?
S1 O3 1.453(3) . ?
S1 N3 1.595(3) . ?
S1 C20 1.776(3) . ?
O1 C13 1.302(3) . ?
O2 C19 1.300(4) . ?
O5 C12 1.390(5) . ?
O6 C11 1.375(5) . ?
O7 C26 1.233(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.363(4) . ?
N2 C10 1.340(4) . ?
N2 C6 1.349(4) . ?
N3 C26 1.355(5) . ?
C1 C2 1.374(4) . ?
C2 C3 1.395(5) . ?
C3 C4 1.399(4) . ?
C3 C11 1.507(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.484(4) . ?
C6 C7 1.395(4) . ?
C7 C8 1.382(4) . ?
C8 C9 1.394(5) . ?
C8 C12 1.524(4) . ?
C9 C10 1.382(5) . ?
C13 C14 1.397(4) . ?
C13 C19 1.472(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.404(4) . ?
C20 C21 1.381(5) . ?
C20 C25 1.383(5) . ?
C21 C22 1.389(6) . ?
C22 C23 1.383(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.396(5) . ?
C25 C26 1.500(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
O2 Cu O1 83.74(9) . . ?
O2 Cu N1 178.49(10) . . ?
O1 Cu N1 97.22(10) . . ?
O2 Cu N2 97.38(10) . . ?
O1 Cu N2 174.29(10) . . ?
N1 Cu N2 81.77(10) . . ?
O4 S1 O3 113.11(17) . . ?
O4 S1 N3 112.05(17) . . ?
O3 S1 N3 111.57(18) . . ?
O4 S1 C20 111.08(16) . . ?
O3 S1 C20 110.33(17) . . ?
N3 S1 C20 97.71(16) . . ?
C13 O1 Cu 112.62(18) . . ?
C19 O2 Cu 112.28(19) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Cu 125.8(2) . . ?
C5 N1 Cu 114.98(19) . . ?
C10 N2 C6 118.5(3) . . ?
C10 N2 Cu 126.1(2) . . ?
C6 N2 Cu 115.46(19) . . ?
C26 N3 S1 111.1(2) . . ?
N1 C1 C2 122.0(3) . . ?
C1 C2 C3 119.7(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C11 123.1(3) . . ?
C4 C3 C11 118.7(3) . . ?
C5 C4 C3 119.3(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.5(2) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C7 121.5(3) . . ?
N2 C6 C5 113.3(2) . . ?
C7 C6 C5 125.2(3) . . ?
C8 C7 C6 120.1(3) . . ?
C7 C8 C9 117.7(3) . . ?
C7 C8 C12 120.9(3) . . ?
C9 C8 C12 121.3(3) . . ?
C10 C9 C8 119.4(3) . . ?
N2 C10 C9 122.8(3) . . ?
O6 C11 C3 114.1(3) . . ?
O5 C12 C8 111.6(3) . . ?
O1 C13 C14 119.1(3) . . ?
O1 C13 C19 114.3(2) . . ?
C14 C13 C19 126.5(3) . . ?
C15 C14 C13 130.7(3) . . ?
C16 C15 C14 129.1(3) . . ?
C17 C16 C15 127.6(3) . . ?
C16 C17 C18 130.1(3) . . ?
C17 C18 C19 130.3(3) . . ?
O2 C19 C18 118.9(3) . . ?
O2 C19 C13 115.5(3) . . ?
C18 C19 C13 125.6(3) . . ?
C21 C20 C25 122.1(3) . . ?
C21 C20 S1 131.4(3) . . ?
C25 C20 S1 106.4(3) . . ?
C20 C21 C22 117.1(4) . . ?
C23 C22 C21 121.8(4) . . ?
C22 C23 C24 120.4(4) . . ?
C23 C24 C25 118.4(4) . . ?
C20 C25 C24 120.1(3) . . ?
C20 C25 C26 110.8(3) . . ?
C24 C25 C26 129.1(3) . . ?
O7 C26 N3 124.8(3) . . ?
O7 C26 C25 121.2(3) . . ?
N3 C26 C25 114.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S1 N3 C26 -116.7(3) . . . . ?
O3 S1 N3 C26 115.4(3) . . . . ?
C20 S1 N3 C26 -0.2(3) . . . . ?
C5 N1 C1 C2 -0.7(4) . . . . ?
Cu N1 C1 C2 178.5(2) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C11 -178.7(3) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C11 C3 C4 C5 178.2(3) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
Cu N1 C5 C4 -179.1(2) . . . . ?
C1 N1 C5 C6 179.7(2) . . . . ?
Cu N1 C5 C6 0.5(3) . . . . ?
C3 C4 C5 N1 0.9(4) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C10 N2 C6 C7 0.2(4) . . . . ?
Cu N2 C6 C7 -178.2(2) . . . . ?
C10 N2 C6 C5 -179.4(3) . . . . ?
Cu N2 C6 C5 2.2(3) . . . . ?
N1 C5 C6 N2 -1.7(4) . . . . ?
C4 C5 C6 N2 177.8(3) . . . . ?
N1 C5 C6 C7 178.7(3) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
N2 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C6 C7 C8 C12 179.2(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C12 C8 C9 C10 -179.3(3) . . . . ?
C6 N2 C10 C9 -0.3(5) . . . . ?
Cu N2 C10 C9 177.9(2) . . . . ?
C8 C9 C10 N2 0.2(5) . . . . ?
C2 C3 C11 O6 -8.4(5) . . . . ?
C4 C3 C11 O6 172.1(3) . . . . ?
C7 C8 C12 O5 -58.2(5) . . . . ?
C9 C8 C12 O5 121.2(4) . . . . ?
Cu O1 C13 C14 -174.3(2) . . . . ?
Cu O1 C13 C19 6.9(3) . . . . ?
O1 C13 C14 C15 -179.8(3) . . . . ?
C19 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
Cu O2 C19 C18 169.4(2) . . . . ?
Cu O2 C19 C13 -10.3(3) . . . . ?
C17 C18 C19 O2 177.6(3) . . . . ?
C17 C18 C19 C13 -2.8(6) . . . . ?
O1 C13 C19 O2 2.2(4) . . . . ?
C14 C13 C19 O2 -176.4(3) . . . . ?
O1 C13 C19 C18 -177.4(3) . . . . ?
C14 C13 C19 C18 4.0(5) . . . . ?
O4 S1 C20 C21 -63.3(4) . . . . ?
O3 S1 C20 C21 63.0(4) . . . . ?
N3 S1 C20 C21 179.5(3) . . . . ?
O4 S1 C20 C25 117.4(2) . . . . ?
O3 S1 C20 C25 -116.3(3) . . . . ?
N3 S1 C20 C25 0.1(3) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
S1 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
S1 C20 C25 C24 179.5(3) . . . . ?
C21 C20 C25 C26 -179.5(3) . . . . ?
S1 C20 C25 C26 -0.1(3) . . . . ?
C23 C24 C25 C20 -0.1(5) . . . . ?
C23 C24 C25 C26 179.4(3) . . . . ?
S1 N3 C26 O7 -179.5(3) . . . . ?
S1 N3 C26 C25 0.1(4) . . . . ?
C20 C25 C26 O7 179.6(3) . . . . ?
C24 C25 C26 O7 0.1(6) . . . . ?
C20 C25 C26 N3 0.0(4) . . . . ?
C24 C25 C26 N3 -179.5(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
O5 H5A O7 0.82 1.83 2.646(4) 173.2 2_677
O6 H6A O3 0.82 1.99 2.763(4) 157.7 1_455
O8 H1W O3 0.93(2) 2.19(3) 3.083(5) 161(7) 2_776
O8 H1W O6 0.93(2) 2.62(6) 3.286(5) 129(6) 2_676
O8 H2W O5 0.94(2) 2.05(7) 2.787(5) 134(8) 1_554
C1 H1B O1 0.93 2.60 3.102(4) 114.7 .
C9 H9A O8 0.93 2.45 3.357(6) 166.2 2_766
C10 H10A O2 0.93 2.62 3.128(4) 114.8 .
C11 H11B O4 0.97 2.66 3.478(5) 142.8 2_677

_refine_diff_density_max         1.033
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.073



