# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 1959622'
loop_
_audit_author_name
_audit_author_address
'Chiara Cappuccino'
;Bologna University
Italy
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 Cu2 I2 N3 O4 S2'
_chemical_formula_sum            'C14 H11 Cu2 I2 N3 O4 S2'
_chemical_formula_weight         730.285

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.4346(7)
_cell_length_b                   4.2211(2)
_cell_length_c                   28.6476(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.236(4)
_cell_angle_gamma                90
_cell_volume                     2186.47(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2434
_cell_measurement_theta_min      3.9110
_cell_measurement_theta_max      26.6940

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0120
_exptl_crystal_size_mid          0.0070
_exptl_crystal_size_min          0.0040
_exptl_absorpt_coefficient_mu    4.983
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_reflns_number            9060
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4287
_reflns_number_gt                3308
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+0.8438P] 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         4287
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.003
_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
I1 I 0.49356(3) -0.04353(12) 0.68396(2) 0.03426(16) Uani 1 1 d . . . . .
I2 I 0.02303(3) -0.18589(12) 0.56771(2) 0.03432(16) Uani 1 1 d . . . . .
Cu1 Cu 0.44116(6) 0.4433(3) 0.72219(4) 0.0458(3) Uani 1 1 d . . . . .
Cu2 Cu 0.05970(5) 0.3024(2) 0.52017(4) 0.0440(3) Uani 1 1 d . . . . .
S2 S 0.20953(11) 0.2289(5) 0.59154(7) 0.0416(5) Uani 1 1 d . . . . .
S1 S 0.30583(11) 0.2968(5) 0.64010(7) 0.0426(5) Uani 1 1 d . . . . .
N2 N 0.1596(3) 0.4584(14) 0.5077(2) 0.0318(15) Uani 1 1 d . . . . .
N1 N 0.3333(3) 0.5865(15) 0.7211(2) 0.0338(15) Uani 1 1 d . . . . .
C4 C 0.2772(4) 0.5358(18) 0.6838(3) 0.0366(19) Uani 1 1 d . . . . .
C3 C 0.3198(4) 0.7602(18) 0.7576(3) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.358192 0.796985 0.783327 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2208(4) 0.4559(18) 0.5411(3) 0.0341(18) Uani 1 1 d . . . . .
C11 C 0.2859(4) 0.607(2) 0.5361(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.327538 0.600560 0.560397 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2245(5) 0.768(2) 0.4589(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.2505(5) 0.8874(18) 0.7583(3) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.1631(4) 0.6126(17) 0.4666(3) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.121385 0.611862 0.442413 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2063(4) 0.658(2) 0.6820(3) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.168404 0.618721 0.656109 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2873(5) 0.767(2) 0.4945(3) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.329863 0.872243 0.490287 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1943(5) 0.839(2) 0.7202(3) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.148036 0.927675 0.719814 0.064 Uiso 1 1 calc R U . . .
C101 C 0.5585(7) 0.444(3) 0.5771(5) 0.108(5) Uani 1 1 d . . . . .
H10A H 0.581603 0.538687 0.553220 0.162 Uiso 1 1 calc R U . . .
H10B H 0.591666 0.293270 0.595060 0.162 Uiso 1 1 calc R U . . .
H10C H 0.546918 0.605993 0.598033 0.162 Uiso 1 1 calc R U . . .
C100 C 0.4904(8) 0.283(4) 0.5542(5) 0.100(4) Uani 1 1 d . . . . .
N100 N 0.4406(8) 0.171(4) 0.5364(6) 0.180(7) Uani 1 1 d . . . . .
O4 O 0.1664(4) 0.9437(18) 0.3824(2) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.171936 1.058270 0.360205 0.102 Uiso 1 1 calc R U . . .
O1 O 0.2967(4) 1.1107(16) 0.8334(2) 0.071(2) Uani 1 1 d . . . . .
H22 H 0.286878 1.232817 0.853602 0.086 Uiso 1 1 calc R U . . .
O3 O 0.2839(4) 1.0711(15) 0.4087(2) 0.0664(19) Uani 1 1 d . . . . .
O2 O 0.1790(4) 1.2104(17) 0.8015(2) 0.074(2) Uani 1 1 d . . . . .
C1 C 0.2402(5) 1.080(2) 0.7999(3) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.2261(5) 0.941(2) 0.4140(3) 0.049(2) 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
I1 Cu1 2.6016(11) . ?
I1 Cu1 2.6902(12) 1_545 ?
I1 Cu1 2.7237(12) 2_646 ?
I2 Cu2 2.6304(11) . ?
I2 Cu2 2.7087(12) 1_545 ?
I2 Cu2 2.7219(11) 3_556 ?
Cu1 N1 2.073(6) . ?
Cu2 N2 2.052(6) . ?
Cu2 Cu2 2.823(2) 3_566 ?
S2 C10 1.778(8) . ?
S2 S1 2.051(3) . ?
S1 C4 1.767(8) . ?
N2 C10 1.330(9) . ?
N2 C9 1.357(9) . ?
N1 C3 1.338(9) . ?
N1 C4 1.352(9) . ?
C4 C5 1.395(11) . ?
C3 C2 1.390(11) . ?
C10 C11 1.392(11) . ?
C11 C12 1.374(11) . ?
C8 C9 1.363(10) . ?
C8 C12 1.386(11) . ?
C8 C7 1.485(12) . ?
C2 C6 1.366(11) . ?
C2 C1 1.486(12) . ?
C5 C6 1.387(12) . ?
C101 C100 1.466(17) . ?
C100 N100 1.071(15) . ?
O4 C7 1.282(10) . ?
O1 C1 1.279(10) . ?
O3 C7 1.234(10) . ?
O2 C1 1.263(10) . ?

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
Cu1 I1 Cu1 105.80(4) . 1_545 ?
Cu1 I1 Cu1 74.30(3) . 2_646 ?
Cu1 I1 Cu1 72.93(3) 1_545 2_646 ?
Cu2 I2 Cu2 104.47(4) . 1_545 ?
Cu2 I2 Cu2 79.45(4) . 3_556 ?
Cu2 I2 Cu2 62.65(4) 1_545 3_556 ?
N1 Cu1 I1 131.14(18) . . ?
N1 Cu1 I1 100.30(17) . 1_565 ?
I1 Cu1 I1 105.80(4) . 1_565 ?
N1 Cu1 I1 104.29(18) . 2_656 ?
I1 Cu1 I1 107.62(4) . 2_656 ?
I1 Cu1 I1 105.12(4) 1_565 2_656 ?
N2 Cu2 I2 132.20(17) . . ?
N2 Cu2 I2 98.75(17) . 1_565 ?
I2 Cu2 I2 104.47(4) . 1_565 ?
N2 Cu2 I2 104.89(17) . 3_556 ?
I2 Cu2 I2 100.55(4) . 3_556 ?
I2 Cu2 I2 117.35(4) 1_565 3_556 ?
N2 Cu2 Cu2 113.18(17) . 3_566 ?
I2 Cu2 Cu2 114.61(5) . 3_566 ?
I2 Cu2 Cu2 58.90(4) 1_565 3_566 ?
I2 Cu2 Cu2 58.44(4) 3_556 3_566 ?
C10 S2 S1 104.7(3) . . ?
C4 S1 S2 102.8(3) . . ?
C10 N2 C9 116.8(7) . . ?
C10 N2 Cu2 122.4(5) . . ?
C9 N2 Cu2 120.1(5) . . ?
C3 N1 C4 118.3(7) . . ?
C3 N1 Cu1 118.1(5) . . ?
C4 N1 Cu1 123.3(5) . . ?
N1 C4 C5 122.5(7) . . ?
N1 C4 S1 111.2(6) . . ?
C5 C4 S1 126.3(6) . . ?
N1 C3 C2 122.2(8) . . ?
N2 C10 C11 123.3(7) . . ?
N2 C10 S2 111.9(6) . . ?
C11 C10 S2 124.8(6) . . ?
C12 C11 C10 118.5(8) . . ?
C9 C8 C12 118.7(8) . . ?
C9 C8 C7 122.3(8) . . ?
C12 C8 C7 119.0(8) . . ?
C6 C2 C3 119.1(8) . . ?
C6 C2 C1 121.8(8) . . ?
C3 C2 C1 119.0(8) . . ?
N2 C9 C8 123.6(8) . . ?
C6 C5 C4 117.8(8) . . ?
C11 C12 C8 119.1(8) . . ?
C2 C6 C5 120.0(8) . . ?
N100 C100 C101 178.1(19) . . ?
O2 C1 O1 122.1(8) . . ?
O2 C1 C2 121.5(9) . . ?
O1 C1 C2 116.4(8) . . ?
O3 C7 O4 123.6(9) . . ?
O3 C7 C8 119.2(8) . . ?
O4 C7 C8 117.2(8) . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_CP2HT
_database_code_depnum_ccdc_archive 'CCDC 1960090'
loop_
_audit_author_name
_audit_author_address
'Chiara Cappuccino'
;Bologna University
Italy
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H5 Cl Cu N O2 S'
_chemical_formula_sum            'C6 H5 Cl Cu N O2 S'
_chemical_formula_weight         254.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

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

_cell_length_a                   15.8563(5)
_cell_length_b                   15.8563(5)
_cell_length_c                   6.5650(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1429.45(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    869
_cell_measurement_theta_min      3.8990
_cell_measurement_theta_max      26.0520

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    2.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.59424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_reflns_number            3501
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1906
_reflns_number_gt                1383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.537
_reflns_Friedel_fraction_max     0.546
_reflns_Friedel_fraction_full    0.750

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+1.8951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1906
_refine_ls_number_parameters     97
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.013

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
Cu01 Cu 0.12349(5) 0.14653(5) 0.4809(8) 0.0379(3) Uani 1 1 d . . . . .
O01 O 0.0163(6) 0.5465(4) 0.481(4) 0.082(2) Uani 1 1 d . . . . .
O02 O -0.1453(5) 0.4628(5) 0.474(3) 0.103(3) Uani 1 1 d . . . . .
C07 C -0.0687(8) 0.4665(6) 0.482(4) 0.060(2) Uani 1 1 d . . . . .
C01A C 0.0371(9) 0.3876(8) 0.514(4) 0.050(4) Uani 0.525(14) 1 d G . P A 1
C02A C 0.0406(9) 0.3020(11) 0.531(3) 0.050(4) Uani 0.263(7) 1 d G . P A 1
C03A C -0.0452(11) 0.2129(8) 0.542(3) 0.050(4) Uani 0.525(14) 1 d G . P A 1
C04A C -0.1346(9) 0.2093(8) 0.536(3) 0.050(4) Uani 0.263(7) 1 d G . P A 1
C05A C -0.1381(9) 0.2949(10) 0.520(3) 0.050(4) Uani 0.525(14) 1 d G . P A 1
C06A C -0.0523(11) 0.3840(8) 0.508(4) 0.050(4) Uani 0.525(14) 1 d G . P A 1
N02A N 0.0406(9) 0.3020(11) 0.531(3) 0.050 Uani 0.2627 1 d . . P A 1
N04A N -0.1346(9) 0.2093(8) 0.536(3) 0.050 Uani 0.2627 1 d . . P A 1
S01A S -0.0255(5) 0.1177(5) 0.6060(11) 0.0248(5) Uani 0.525(14) 1 d . . P A 1
C01B C 0.0280(9) 0.3884(8) 0.446(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
C02B C 0.0438(8) 0.3107(11) 0.415(3) 0.031(3) Uani 0.237(7) 1 d G . P A 2
C03B C -0.0349(11) 0.2166(9) 0.399(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
C04B C -0.1293(9) 0.2003(8) 0.414(3) 0.031(3) Uani 0.237(7) 1 d G . P A 2
C05B C -0.1451(8) 0.2780(10) 0.445(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
C06B C -0.0664(11) 0.3721(8) 0.461(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
N02B N 0.0438(8) 0.3107(11) 0.415(3) 0.031 Uani 0.2373 1 d . . P A 2
N04B N -0.1293(9) 0.2003(8) 0.414(3) 0.031 Uani 0.2373 1 d . . P A 2
S01B S -0.0194(6) 0.1179(6) 0.3585(12) 0.0248(5) Uani 0.475(14) 1 d . . P A 2
Cl1 Cl 0.2370(9) 0.3104(9) 0.5467(18) 0.0288(9) Uani 0.290(9) 1 d . . P A 3
Cl2 Cl 0.2697(12) 0.2858(12) 0.419(3) 0.0288(9) Uani 0.182(10) 1 d . . P A 4
Cl3 Cl 0.2376(7) 0.3172(7) 0.4293(14) 0.0288(9) Uani 0.340(10) 1 d . . P A 5
Cl4 Cl 0.2783(10) 0.2771(11) 0.542(2) 0.0288(9) Uani 0.189(10) 1 d . . P A 6
H01A H 0.093349 0.447680 0.514765 0.035 Uiso 0.525(14) 1 d . U P A 1
H02A H 0.100692 0.305490 0.537543 0.035 Uiso 0.525(14) 1 d . U P A 1
H04A H -0.191650 0.148273 0.537642 0.035 Uiso 0.525(14) 1 d . U P A 1
H05A H -0.199008 0.290462 0.514861 0.035 Uiso 0.525(14) 1 d . U P A 1
H01B H 0.080644 0.450208 0.460213 0.035 Uiso 0.475(14) 1 d . U P A 2
H02B H 0.106127 0.319979 0.407290 0.035 Uiso 0.475(14) 1 d . U P A 2
H04B H -0.183132 0.137115 0.400396 0.035 Uiso 0.475(14) 1 d . U P A 2
H05B H -0.208611 0.267344 0.453321 0.035 Uiso 0.475(14) 1 d . U P A 2
H3 H 0.027802 0.613400 0.460700 0.035 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 S01B 2.227(8) . ?
Cu01 S01A 2.248(8) 3 ?
Cu01 S01B 2.281(8) 3 ?
Cu01 Cl2 2.302(14) . ?
Cu01 Cl4 2.323(13) . ?
Cu01 S01A 2.321(7) . ?
Cu01 Cl1 2.345(12) . ?
Cu01 Cl3 2.411(10) . ?
Cu01 S01A 2.462(7) 5_554 ?
Cu01 S01B 2.482(8) 5 ?
O01 C07 1.310(11) . ?
O01 H3 0.992(6) . ?
O02 C07 1.189(11) . ?
C07 C06A 1.466(13) . ?
C07 C06B 1.522(11) . ?
C01A C02A 1.3900 . ?
C01A C06A 1.3900 . ?
C01A H01A 0.924(10) . ?
C02A C03A 1.3900 . ?
C02A H02A 0.927(11) . ?
C03A C04A 1.3900 . ?
C03A S01A 1.739(11) . ?
C04A C05A 1.3900 . ?
C04A H04A 0.938(11) . ?
C05A C06A 1.3900 . ?
C05A H05A 0.933(11) . ?
C01B C02B 1.3900 . ?
C01B C06B 1.3900 . ?
C01B H01B 0.920(11) . ?
C02B C03B 1.3900 . ?
C02B H02B 0.925(10) . ?
C03B C04B 1.3900 . ?
C03B S01B 1.721(11) . ?
C04B C05B 1.3900 . ?
C04B H04B 0.940(11) . ?
C05B C06B 1.3900 . ?
C05B H05B 0.936(10) . ?

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
S01A Cu01 S01B 42.13(11) 3 3 ?
S01A Cu01 S01A 105.3(3) 3 . ?
S01B Cu01 S01A 67.1(3) . 5_554 ?
S01A Cu01 S01A 111.5(3) 3 5_554 ?
S01B Cu01 S01A 69.4(3) 3 5_554 ?
Cl2 Cu01 S01A 81.6(4) . 5_554 ?
Cl4 Cu01 S01A 101.8(4) . 5_554 ?
S01A Cu01 S01A 109.0(3) . 5_554 ?
Cl1 Cu01 S01A 102.0(4) . 5_554 ?
Cl3 Cu01 S01A 83.3(3) . 5_554 ?
S01B Cu01 S01B 110.2(3) . 5 ?
S01A Cu01 S01B 66.5(3) 3 5 ?
S01B Cu01 S01B 108.4(3) 3 5 ?
Cl2 Cu01 S01B 102.8(5) . 5 ?
Cl4 Cu01 S01B 82.5(4) . 5 ?
S01A Cu01 S01B 68.4(3) . 5 ?
Cl1 Cu01 S01B 82.3(4) . 5 ?
Cl3 Cu01 S01B 101.0(3) . 5 ?
S01A Cu01 S01B 175.60(10) 5_554 5 ?
C07 O01 H3 125.9(9) . . ?
O02 C07 O01 125.4(8) . . ?
O02 C07 C06A 126.5(11) . . ?
O01 C07 C06A 108.0(10) . . ?
O02 C07 C06B 118.3(10) . . ?
O01 C07 C06B 115.7(9) . . ?
C02A C01A C06A 120.0 . . ?
C02A C01A H01A 121.1(13) . . ?
C06A C01A H01A 118.7(13) . . ?
C01A C02A C03A 120.0 . . ?
C01A C02A H02A 119.1(13) . . ?
C03A C02A H02A 120.8(13) . . ?
C02A C03A C04A 120.0 . . ?
C02A C03A S01A 112.7(9) . . ?
C04A C03A S01A 126.4(10) . . ?
C05A C04A C03A 120.0 . . ?
C05A C04A H04A 121.3(12) . . ?
C03A C04A H04A 118.6(12) . . ?
C06A C05A C04A 120.0 . . ?
C06A C05A H05A 121.7(12) . . ?
C04A C05A H05A 118.3(12) . . ?
C05A C06A C01A 120.0 . . ?
C05A C06A C07 113.1(10) . . ?
C01A C06A C07 126.8(11) . . ?
C03A S01A Cu01 109.8(6) . 2 ?
C03A S01A Cu01 110.5(7) . . ?
Cu01 S01A Cu01 110.2(3) 2 . ?
C03A S01A Cu01 102.4(8) . 6 ?
Cu01 S01A Cu01 113.1(3) 2 6 ?
Cu01 S01A Cu01 110.5(3) . 6 ?
C02B C01B C06B 120.0 . . ?
C02B C01B H01B 119.3(13) . . ?
C06B C01B H01B 120.7(13) . . ?
C01B C02B C03B 120.0 . . ?
C01B C02B H02B 121.3(13) . . ?
C03B C02B H02B 118.7(13) . . ?
C02B C03B C04B 120.0 . . ?
C02B C03B S01B 121.9(9) . . ?
C04B C03B S01B 118.1(9) . . ?
C05B C04B C03B 120.0 . . ?
C05B C04B H04B 119.2(12) . . ?
C03B C04B H04B 120.8(12) . . ?
C06B C05B C04B 120.0 . . ?
C06B C05B H05B 119.8(12) . . ?
C04B C05B H05B 120.2(12) . . ?
C05B C06B C01B 120.0 . . ?
C05B C06B C07 127.8(10) . . ?
C01B C06B C07 112.1(10) . . ?
C03B S01B Cu01 110.6(7) . . ?
C03B S01B Cu01 112.3(6) . 2 ?
Cu01 S01B Cu01 112.5(3) . 2 ?
C03B S01B Cu01 96.1(7) . 6_554 ?
Cu01 S01B Cu01 113.1(3) . 6_554 ?
Cu01 S01B Cu01 111.2(3) 2 6_554 ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_CP2LT
_database_code_depnum_ccdc_archive 'CCDC 1959681'
loop_
_audit_author_name
_audit_author_address
'Chiara Cappuccino'
;Bologna University
Italy
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H5 Cl Cu N O2 S'
_chemical_formula_sum            'C6 H5 Cl Cu N O2 S'
_chemical_formula_weight         254.16

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

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

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

_cell_length_a                   15.8563(5)
_cell_length_b                   15.8563(5)
_cell_length_c                   6.5650(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1429.45(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1212
_cell_measurement_theta_min      3.9100
_cell_measurement_theta_max      29.0300

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    2.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.69976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_reflns_number            3363
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_max         29.430
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1613
_reflns_number_gt                1270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.308
_reflns_Friedel_fraction_max     0.314
_reflns_Friedel_fraction_full    0.438

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+1.3812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1613
_refine_ls_number_parameters     97
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.014

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
Cu01 Cu 0.12319(4) 0.14632(4) 0.4777(7) 0.0263(2) Uani 1 1 d . . . . .
O01 O 0.0171(4) 0.5476(3) 0.473(3) 0.0646(16) Uani 1 1 d . . . . .
O02 O -0.1462(4) 0.4631(4) 0.486(3) 0.080(2) Uani 1 1 d . . . . .
C07 C -0.0685(6) 0.4669(5) 0.481(3) 0.0485(19) Uani 1 1 d . . . . .
C01A C 0.0286(8) 0.3894(6) 0.517(2) 0.030(3) Uani 0.494(12) 1 d G . P A 1
C02A C 0.0444(7) 0.3116(9) 0.547(2) 0.030(3) Uani 0.247(6) 1 d G . P A 1
C03A C -0.0342(9) 0.2172(8) 0.558(2) 0.030(3) Uani 0.494(12) 1 d G . P A 1
C04A C -0.1286(8) 0.2006(6) 0.538(2) 0.030(3) Uani 0.247(6) 1 d G . P A 1
C05A C -0.1444(7) 0.2784(8) 0.508(2) 0.030(3) Uani 0.494(12) 1 d G . P A 1
C06A C -0.0657(9) 0.3728(7) 0.497(2) 0.030(3) Uani 0.494(12) 1 d G . P A 1
N02A N 0.0444(7) 0.3116(9) 0.547(2) 0.030 Uani 0.2471 1 d . . P A 1
N04A N -0.1286(8) 0.2006(6) 0.538(2) 0.030 Uani 0.2471 1 d . . P A 1
S01A S -0.0210(5) 0.1184(5) 0.6054(10) 0.0192(4) Uani 0.494(12) 1 d . . P A 1
C01B C 0.0364(8) 0.3870(7) 0.449(3) 0.037(3) Uani 0.506(12) 1 d G . P A 2
C02B C 0.0397(7) 0.3015(9) 0.428(2) 0.037(3) Uani 0.253(6) 1 d G . P A 2
C03B C -0.0462(9) 0.2129(7) 0.408(3) 0.037(3) Uani 0.506(12) 1 d G . P A 2
C04B C -0.1353(7) 0.2098(7) 0.409(2) 0.037(3) Uani 0.253(6) 1 d G . P A 2
C05B C -0.1386(7) 0.2953(9) 0.431(2) 0.037(3) Uani 0.506(12) 1 d G . P A 2
C06B C -0.0527(10) 0.3839(7) 0.451(3) 0.037(3) Uani 0.506(12) 1 d G . P A 2
N02B N 0.0397(7) 0.3015(9) 0.428(2) 0.037 Uani 0.2529 1 d . . P A 2
N04B N -0.1353(7) 0.2098(7) 0.409(2) 0.037 Uani 0.2529 1 d . . P A 2
S01B S -0.0241(5) 0.1169(5) 0.3515(10) 0.0192(4) Uani 0.506(12) 1 d . . P A 2
Cl2 Cl 0.2392(5) 0.3163(6) 0.5320(12) 0.0219(6) Uani 0.364(8) 1 d . . P A 3
Cl1 Cl 0.2347(8) 0.3096(8) 0.4080(17) 0.0219(6) Uani 0.277(8) 1 d . . P A 4
Cl4 Cl 0.2723(14) 0.2818(15) 0.551(3) 0.0219(6) Uani 0.155(9) 1 d . . P A 5
Cl3 Cl 0.2765(10) 0.2809(10) 0.417(2) 0.0219(6) Uani 0.206(9) 1 d . . P A 6
H01A H 0.080124 0.451374 0.501494 0.026 Uiso 0.494(12) 1 d . U P A 1
H02A H 0.106165 0.321057 0.546915 0.026 Uiso 0.494(12) 1 d . U P A 1
H04A H -0.182964 0.137668 0.557467 0.026 Uiso 0.494(12) 1 d . U P A 1
H05A H -0.209007 0.267983 0.512046 0.026 Uiso 0.494(12) 1 d . U P A 1
H01B H 0.094124 0.447171 0.449265 0.026 Uiso 0.506(12) 1 d . U P A 2
H02B H 0.100673 0.305080 0.411587 0.026 Uiso 0.506(12) 1 d . U P A 2
H04B H -0.191726 0.148899 0.413882 0.026 Uiso 0.506(12) 1 d . U P A 2
H05B H -0.198276 0.290992 0.451563 0.026 Uiso 0.506(12) 1 d . U P A 2
H9 H 0.021852 0.612411 0.480221 0.050 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 S01B 2.251(8) 3 ?
Cu01 S01A 2.261(7) . ?
Cu01 S01A 2.286(7) 3 ?
Cu01 S01B 2.296(7) . ?
Cu01 Cl4 2.315(19) . ?
Cu01 Cl3 2.331(14) . ?
Cu01 Cl1 2.338(11) . ?
Cu01 Cl2 2.412(8) . ?
Cu01 S01A 2.446(8) 5_554 ?
Cu01 S01B 2.456(7) 5 ?
O01 C07 1.321(9) . ?
O01 H9 0.994(4) . ?
O02 C07 1.203(9) . ?
C07 C06B 1.470(11) . ?
C07 C06A 1.518(9) . ?
C01A C02A 1.3900 . ?
C01A C06A 1.3900 . ?
C01A H01A 0.917(9) . ?
C02A C03A 1.3900 . ?
C02A H02A 0.914(9) . ?
C03A C04A 1.3900 . ?
C03A S01A 1.711(10) . ?
C04A C05A 1.3900 . ?
C04A H04A 0.947(9) . ?
C05A C06A 1.3900 . ?
C05A H05A 0.954(8) . ?
C01B C02B 1.3900 . ?
C01B C06B 1.3900 . ?
C01B H01B 0.935(8) . ?
C02B C03B 1.3900 . ?
C02B H02B 0.945(9) . ?
C03B C04B 1.3900 . ?
C03B S01B 1.763(10) . ?
C04B C05B 1.3900 . ?
C04B H04B 0.933(9) . ?
C05B C06B 1.3900 . ?
C05B H05B 0.924(9) . ?

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
S01A Cu01 S01A 103.6(4) . 3 ?
S01B Cu01 S01B 104.2(4) 3 . ?
S01B Cu01 S01A 66.9(3) 3 5_554 ?
S01A Cu01 S01A 110.8(3) . 5_554 ?
S01A Cu01 S01A 110.0(3) 3 5_554 ?
S01B Cu01 S01A 68.0(3) . 5_554 ?
Cl4 Cu01 S01A 104.2(5) . 5_554 ?
Cl3 Cu01 S01A 82.3(4) . 5_554 ?
Cl1 Cu01 S01A 81.0(3) . 5_554 ?
Cl2 Cu01 S01A 100.8(3) . 5_554 ?
S01B Cu01 S01B 111.0(3) 3 5 ?
S01A Cu01 S01B 66.6(3) . 5 ?
S01A Cu01 S01B 67.9(3) 3 5 ?
S01B Cu01 S01B 109.5(3) . 5 ?
Cl4 Cu01 S01B 80.1(5) . 5 ?
Cl3 Cu01 S01B 102.0(4) . 5 ?
Cl1 Cu01 S01B 103.2(3) . 5 ?
Cl2 Cu01 S01B 83.4(2) . 5 ?
S01A Cu01 S01B 175.64(8) 5_554 5 ?
C07 O01 H9 120.6(6) . . ?
O02 C07 O01 125.4(6) . . ?
O02 C07 C06B 126.0(9) . . ?
O01 C07 C06B 107.9(8) . . ?
O02 C07 C06A 118.8(8) . . ?
O01 C07 C06A 115.7(7) . . ?
C02A C01A C06A 120.0 . . ?
C02A C01A H01A 120.6(11) . . ?
C06A C01A H01A 119.3(11) . . ?
C01A C02A C03A 120.0 . . ?
C01A C02A H02A 120.5(11) . . ?
C03A C02A H02A 119.2(11) . . ?
C02A C03A C04A 120.0 . . ?
C02A C03A S01A 122.7(8) . . ?
C04A C03A S01A 117.2(8) . . ?
C05A C04A C03A 120.0 . . ?
C05A C04A H04A 118.8(10) . . ?
C03A C04A H04A 120.9(10) . . ?
C06A C05A C04A 120.0 . . ?
C06A C05A H05A 119.7(10) . . ?
C04A C05A H05A 119.7(10) . . ?
C05A C06A C01A 120.0 . . ?
C05A C06A C07 127.6(9) . . ?
C01A C06A C07 112.2(9) . . ?
C03A S01A Cu01 109.1(6) . . ?
C03A S01A Cu01 112.8(5) . 2 ?
Cu01 S01A Cu01 110.7(3) . 2 ?
C03A S01A Cu01 98.3(6) . 6 ?
Cu01 S01A Cu01 113.1(3) . 6 ?
Cu01 S01A Cu01 112.2(3) 2 6 ?
C02B C01B C06B 120.0 . . ?
C02B C01B H01B 120.0(11) . . ?
C06B C01B H01B 119.7(11) . . ?
C03B C02B C01B 120.0 . . ?
C03B C02B H02B 120.4(11) . . ?
C01B C02B H02B 119.3(11) . . ?
C02B C03B C04B 120.0 . . ?
C02B C03B S01B 112.1(8) . . ?
C04B C03B S01B 127.5(8) . . ?
C05B C04B C03B 120.0 . . ?
C05B C04B H04B 121.5(11) . . ?
C03B C04B H04B 117.9(10) . . ?
C04B C05B C06B 120.0 . . ?
C04B C05B H05B 118.6(11) . . ?
C06B C05B H05B 120.7(11) . . ?
C05B C06B C01B 120.0 . . ?
C05B C06B C07 113.4(9) . . ?
C01B C06B C07 126.5(9) . . ?
C03B S01B Cu01 109.3(5) . 2 ?
C03B S01B Cu01 111.7(6) . . ?
Cu01 S01B Cu01 110.8(3) 2 . ?
C03B S01B Cu01 100.0(6) . 6_554 ?
Cu01 S01B Cu01 113.1(3) 2 6_554 ?
Cu01 S01B Cu01 111.5(3) . 6_554 ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.093



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

data_01410KhaledHassanein
_database_code_depnum_ccdc_archive 'CCDC 1959835'
loop_
_audit_author_name
_audit_author_address
'Chiara Cappuccino'
;Bologna University
Italy
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Kh23Cu6mna
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H4 Cu N O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         217.70

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.90740(10)
_cell_length_b                   5.9276(2)
_cell_length_c                   27.9248(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.441(2)
_cell_angle_gamma                90
_cell_volume                     646.19(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2717
_cell_measurement_theta_min      2.9205
_cell_measurement_theta_max      23.0255
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       'prismatic   '
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432

_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            10890
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             1180
_reflns_number_gt                956
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1172
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         1180
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+1.9700P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8301(11) 0.6326(8) 0.66907(16) 0.0166(10) Uani d . . . 1 . .
C C2 0.9447(12) 0.6888(9) 0.62389(17) 0.0235(11) Uani d . . . 1 . .
H H2 1.064 0.8226 0.6197 0.028 Uiso calc U . R 1 . .
C C3 0.8821(12) 0.5480(9) 0.58604(17) 0.0257(11) Uani d . . . 1 . .
H H3 0.9551 0.5853 0.5558 0.031 Uiso calc U . R 1 . .
C C4 0.7061(12) 0.3461(8) 0.59331(17) 0.0210(10) Uani d . . . 1 . .
C C5 0.6139(12) 0.2952(8) 0.63947(17) 0.0191(10) Uani d . . . 1 . .
H H5 0.5035 0.1589 0.6447 0.023 Uiso calc U . R 1 . .
C C6 0.6150(13) 0.1950(9) 0.55300(18) 0.0254(11) Uani d . . . 1 . .
Cu Cu1 0.59853(14) 0.34064(12) 0.74443(2) 0.0266(3) Uani d . . . 1 . .
N N1 0.6755(9) 0.4318(7) 0.67678(13) 0.0180(8) Uani d . . . 1 . .
O O1 0.4347(11) 0.0240(7) 0.56041(13) 0.0403(10) Uani d . . . 1 . .
H H1 0.4021 -0.0457 0.5353 0.06 Uiso calc U . R 1 . .
O O2 0.7206(12) 0.2426(8) 0.51212(14) 0.0458(11) Uani d . . . 1 . .
S S1 0.8750(3) 0.8256(2) 0.71597(4) 0.0219(3) Uani d . . . 1 . .


_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
C1 N1 . 1.356(6) ?
C1 C2 . 1.397(7) ?
C1 S1 . 1.742(5) ?
C2 C3 . 1.361(7) ?
C2 H2 . 0.93 ?
C3 C4 . 1.399(7) ?
C3 H3 . 0.93 ?
C4 C5 . 1.386(7) ?
C4 C6 . 1.470(7) ?
C5 N1 . 1.333(6) ?
C5 H5 . 0.93 ?
C6 O1 . 1.256(6) ?
C6 O2 . 1.262(6) ?
Cu1 N1 . 2.000(4) ?
Cu1 S1 2_646 2.1974(13) ?
Cu1 S1 2_746 2.2954(13) ?
O1 H1 . 0.82 ?
S1 Cu1 2_656 2.1974(13) ?
S1 Cu1 2_756 2.2953(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 121.0(4) ?
N1 C1 S1 . . 119.2(3) ?
C2 C1 S1 . . 119.8(4) ?
C3 C2 C1 . . 120.1(5) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 119.0(4) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C5 C4 C3 . . 118.0(4) ?
C5 C4 C6 . . 121.0(4) ?
C3 C4 C6 . . 121.0(4) ?
N1 C5 C4 . . 123.3(4) ?
N1 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
O1 C6 O2 . . 122.4(5) ?
O1 C6 C4 . . 119.0(4) ?
O2 C6 C4 . . 118.6(5) ?
N1 Cu1 S1 . 2_646 130.55(11) ?
N1 Cu1 S1 . 2_746 107.32(11) ?
S1 Cu1 S1 2_646 2_746 120.83(6) ?
C5 N1 C1 . . 118.4(4) ?
C5 N1 Cu1 . . 123.0(3) ?
C1 N1 Cu1 . . 118.2(3) ?
C6 O1 H1 . . 109.5 ?
C1 S1 Cu1 . 2_656 110.18(15) ?
C1 S1 Cu1 . 2_756 116.56(15) ?
Cu1 S1 Cu1 2_656 2_756 120.84(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 4.4(7) ?
S1 C1 C2 C3 . . . . -173.9(4) ?
C1 C2 C3 C4 . . . . -0.8(7) ?
C2 C3 C4 C5 . . . . -2.2(7) ?
C2 C3 C4 C6 . . . . 176.4(5) ?
C3 C4 C5 N1 . . . . 2.1(7) ?
C6 C4 C5 N1 . . . . -176.6(4) ?
C5 C4 C6 O1 . . . . 3.9(7) ?
C3 C4 C6 O1 . . . . -174.7(5) ?
C5 C4 C6 O2 . . . . -176.2(5) ?
C3 C4 C6 O2 . . . . 5.1(7) ?
C4 C5 N1 C1 . . . . 1.3(7) ?
C4 C5 N1 Cu1 . . . . -171.7(4) ?
C2 C1 N1 C5 . . . . -4.5(6) ?
S1 C1 N1 C5 . . . . 173.7(3) ?
C2 C1 N1 Cu1 . . . . 168.8(4) ?
S1 C1 N1 Cu1 . . . . -13.0(5) ?
N1 C1 S1 Cu1 . . . 2_656 -42.6(4) ?
C2 C1 S1 Cu1 . . . 2_656 135.7(3) ?
N1 C1 S1 Cu1 . . . 2_756 100.0(3) ?
C2 C1 S1 Cu1 . . . 2_756 -81.7(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O1 1_665 0.93 2.54 3.324(6) 141.8 ?
O1 H1 O2 3_656 0.82 1.81 2.620(5) 167.3 ?

