# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1024441'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H3 Cu N4 S'
_chemical_formula_sum            'C2 H3 Cu N4 S'
_chemical_formula_weight         178.68

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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.807(3)
_cell_length_b                   6.490(3)
_cell_length_c                   10.879(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.15(2)
_cell_angle_gamma                90.00
_cell_volume                     490.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2097
_cell_measurement_theta_min      3.773
_cell_measurement_theta_max      28.260

_exptl_crystal_description       Sheet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    4.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_T_max  0.5365
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2625
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.37
_reflns_number_total             996
_reflns_number_gt                930
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         996
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48172(6) 0.08815(6) 0.33928(4) 0.0233(3) Uani 1 1 d . . .
S1 S 0.79782(11) 0.27810(12) 0.44001(9) 0.0205(3) Uani 1 1 d . . .
N4 N 0.6203(4) 0.6451(4) 0.3598(3) 0.0166(6) Uani 1 1 d . . .
N3 N 0.5716(4) 0.8043(4) 0.4168(3) 0.0179(6) Uani 1 1 d . . .
N2 N 0.6308(4) 0.7665(4) 0.5484(3) 0.0178(6) Uani 1 1 d . . .
N1 N 0.7212(4) 0.5841(4) 0.5832(3) 0.0187(7) Uani 1 1 d . . .
C1 C 0.7124(4) 0.5155(5) 0.4658(3) 0.0156(6) Uani 1 1 d . . .
C2 C 0.9305(5) 0.1961(6) 0.6176(4) 0.0302(8) Uani 1 1 d . . .
H2A H 1.0525 0.2654 0.6598 0.045 Uiso 1 1 calc R . .
H2B H 0.9509 0.0499 0.6206 0.045 Uiso 1 1 calc R . .
H2C H 0.8585 0.2293 0.6667 0.045 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0403(4) 0.0184(4) 0.0130(4) 0.00145(12) 0.0137(3) 0.00303(14)
S1 0.0256(5) 0.0182(5) 0.0183(5) 0.0000(3) 0.0106(4) 0.0047(3)
N4 0.0238(14) 0.0146(13) 0.0123(13) -0.0009(10) 0.0090(11) -0.0001(11)
N3 0.0293(14) 0.0149(12) 0.0129(13) -0.0008(9) 0.0125(11) 0.0000(10)
N2 0.0278(15) 0.0175(12) 0.0108(12) -0.0018(9) 0.0110(12) -0.0004(10)
N1 0.0214(14) 0.0198(15) 0.0136(15) -0.0011(9) 0.0069(12) 0.0018(9)
C1 0.0176(14) 0.0168(15) 0.0143(15) -0.0010(11) 0.0089(12) 0.0002(12)
C2 0.0318(19) 0.031(2) 0.0208(18) 0.0093(15) 0.0057(15) 0.0072(15)

_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
Cu1 N4 1.972(3) 2_645 ?
Cu1 N3 2.014(3) 1_545 ?
Cu1 N2 2.033(3) 3_666 ?
Cu1 S1 2.5185(13) . ?
S1 C1 1.751(3) . ?
S1 C2 1.806(4) . ?
N4 C1 1.341(4) . ?
N4 N3 1.346(4) . ?
N4 Cu1 1.972(3) 2_655 ?
N3 N2 1.312(4) . ?
N3 Cu1 2.014(3) 1_565 ?
N2 N1 1.341(4) . ?
N2 Cu1 2.033(3) 3_666 ?
N1 C1 1.325(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

N4 Cu1 N3 121.35(11) 2_645 1_545 ?
N4 Cu1 N2 120.29(11) 2_645 3_666 ?
N3 Cu1 N2 109.65(11) 1_545 3_666 ?
N4 Cu1 S1 102.16(8) 2_645 . ?
N3 Cu1 S1 100.40(8) 1_545 . ?
N2 Cu1 S1 96.77(9) 3_666 . ?
C1 S1 C2 99.35(17) . . ?
C1 S1 Cu1 97.54(11) . . ?
C2 S1 Cu1 106.91(14) . . ?
C1 N4 N3 103.8(3) . . ?
C1 N4 Cu1 128.0(2) . 2_655 ?
N3 N4 Cu1 126.3(2) . 2_655 ?
N2 N3 N4 109.0(2) . . ?
N2 N3 Cu1 120.6(2) . 1_565 ?
N4 N3 Cu1 128.8(2) . 1_565 ?
N3 N2 N1 110.6(3) . . ?
N3 N2 Cu1 122.4(2) . 3_666 ?
N1 N2 Cu1 123.8(2) . 3_666 ?
C1 N1 N2 103.6(3) . . ?
N1 C1 N4 112.9(3) . . ?
N1 C1 S1 126.5(2) . . ?
N4 C1 S1 120.5(2) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1024442'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H3 Cl Cu2 N4 S'
_chemical_formula_sum            'C2 H3 Cl Cu2 N4 S'
_chemical_formula_weight         277.67

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   11.4672(9)
_cell_length_b                   7.1734(6)
_cell_length_c                   17.2977(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9570(10)
_cell_angle_gamma                90.00
_cell_volume                     1386.66(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2704
_cell_measurement_theta_min      3.375
_cell_measurement_theta_max      28.307

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    6.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2838
_exptl_absorpt_correction_T_max  0.2838
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4446
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         28.29
_reflns_number_total             1690
_reflns_number_gt                1558
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.9863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1690
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14224(2) 0.26684(4) 0.312658(13) 0.02515(8) Uani 1 1 d . . .
Cu2 Cu 0.14206(2) 0.11439(4) 0.501767(15) 0.03130(9) Uani 1 1 d . . .
Cl1 Cl 0.28307(4) 0.12383(7) 0.41481(3) 0.02386(11) Uani 1 1 d . . .
S1 S 0.15588(4) 0.59044(7) 0.31332(3) 0.02135(11) Uani 1 1 d . . .
N1 N 0.12258(13) 0.1934(2) 0.19881(9) 0.0194(3) Uani 1 1 d . . .
N2 N -0.01105(13) 0.1997(2) 0.34765(9) 0.0208(3) Uani 1 1 d . . .
N3 N -0.01309(14) 0.1401(2) 0.41871(9) 0.0198(3) Uani 1 1 d . . .
N4 N -0.12588(14) 0.0897(2) 0.42108(9) 0.0196(3) Uani 1 1 d . . .
C1 C 0.30929(16) 0.6267(2) 0.34808(10) 0.0171(3) Uani 1 1 d . . .
C2 C 0.0982(2) 0.6688(4) 0.39704(15) 0.0384(5) Uani 1 1 d . . .
H2A H 0.1267 0.5880 0.4415 0.058 Uiso 1 1 calc R . .
H2B H 0.0124 0.6664 0.3832 0.058 Uiso 1 1 calc R . .
H2C H 0.1251 0.7938 0.4108 0.058 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.02109(13) 0.03735(16) 0.01668(12) -0.00380(9) 0.00355(9) -0.00803(10)
Cu2 0.02628(14) 0.04460(17) 0.01963(13) 0.00981(10) -0.00204(10) -0.01233(11)
Cl1 0.0189(2) 0.0314(2) 0.0204(2) -0.00024(17) 0.00265(16) -0.00223(17)
S1 0.0138(2) 0.0279(2) 0.0206(2) 0.00233(17) 0.00006(16) -0.00292(16)
N1 0.0156(7) 0.0268(8) 0.0147(7) -0.0032(6) 0.0012(5) 0.0025(6)
N2 0.0157(7) 0.0305(8) 0.0153(7) 0.0030(6) 0.0015(6) -0.0040(6)
N3 0.0169(7) 0.0261(8) 0.0154(7) 0.0028(6) 0.0011(6) -0.0058(6)
N4 0.0163(7) 0.0263(8) 0.0153(7) 0.0033(6) 0.0017(6) -0.0047(6)
C1 0.0147(8) 0.0188(8) 0.0168(8) 0.0012(6) 0.0011(6) -0.0012(6)
C2 0.0276(11) 0.0440(13) 0.0470(14) -0.0132(11) 0.0158(10) 0.0006(10)

_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
Cu1 N1 2.0019(15) . ?
Cu1 N2 2.0409(15) . ?
Cu1 S1 2.3264(6) . ?
Cu1 Cl1 2.3459(5) . ?
Cu2 N4 2.0175(15) 5_556 ?
Cu2 N3 2.0291(15) . ?
Cu2 Cl1 2.4062(6) 7_556 ?
Cu2 Cl1 2.4438(5) . ?
Cl1 Cu2 2.4062(6) 7_556 ?
S1 C1 1.7463(18) . ?
S1 C2 1.811(2) . ?
N1 C1 1.335(2) 4_545 ?
N1 N2 1.350(2) 2 ?
N2 N3 1.306(2) . ?
N2 N1 1.350(2) 2 ?
N3 N4 1.352(2) . ?
N4 C1 1.340(2) 3_445 ?
N4 Cu2 2.0175(15) 5_556 ?
C1 N1 1.335(2) 4 ?
C1 N4 1.340(2) 3 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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 Cu1 N2 108.37(6) . . ?
N1 Cu1 S1 105.07(5) . . ?
N2 Cu1 S1 107.19(5) . . ?
N1 Cu1 Cl1 122.18(5) . . ?
N2 Cu1 Cl1 99.59(5) . . ?
S1 Cu1 Cl1 113.481(19) . . ?
N4 Cu2 N3 109.77(6) 5_556 . ?
N4 Cu2 Cl1 104.06(5) 5_556 7_556 ?
N3 Cu2 Cl1 119.47(5) . 7_556 ?
N4 Cu2 Cl1 126.80(5) 5_556 . ?
N3 Cu2 Cl1 99.08(5) . . ?
Cl1 Cu2 Cl1 98.693(17) 7_556 . ?
Cu1 Cl1 Cu2 101.73(2) . 7_556 ?
Cu1 Cl1 Cu2 92.119(19) . . ?
Cu2 Cl1 Cu2 81.307(17) 7_556 . ?
C1 S1 C2 101.45(10) . . ?
C1 S1 Cu1 102.23(6) . . ?
C2 S1 Cu1 106.11(9) . . ?
C1 N1 N2 104.82(14) 4_545 2 ?
C1 N1 Cu1 137.74(12) 4_545 . ?
N2 N1 Cu1 117.35(11) 2 . ?
N3 N2 N1 109.55(14) . 2 ?
N3 N2 Cu1 123.67(11) . . ?
N1 N2 Cu1 126.54(11) 2 . ?
N2 N3 N4 109.57(14) . . ?
N2 N3 Cu2 119.88(11) . . ?
N4 N3 Cu2 130.30(11) . . ?
C1 N4 N3 104.52(14) 3_445 . ?
C1 N4 Cu2 130.78(13) 3_445 5_556 ?
N3 N4 Cu2 116.39(11) . 5_556 ?
N1 C1 N4 111.53(16) 4 3 ?
N1 C1 S1 121.73(13) 4 . ?
N4 C1 S1 126.72(14) 3 . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1024443'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H5 Cu N4 S'
_chemical_formula_sum            'C3 H5 Cu N4 S'
_chemical_formula_weight         192.71

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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.7795(14)
_cell_length_b                   6.4704(11)
_cell_length_c                   10.8283(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.422(2)
_cell_angle_gamma                90.00
_cell_volume                     590.03(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2187
_cell_measurement_theta_min      3.7165
_cell_measurement_theta_max      28.188

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_T_max  0.5887
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3782
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         28.23
_reflns_number_total             1449
_reflns_number_gt                1308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.2036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1449
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51475(3) 0.41540(4) 0.34894(2) 0.01221(11) Uani 1 1 d . . .
S1 S 0.25680(6) 0.23082(8) 0.28864(5) 0.01165(13) Uani 1 1 d . . .
N1 N 0.4023(2) -0.1392(3) 0.29954(17) 0.0109(3) Uani 1 1 d . . .
N2 N 0.4420(2) -0.3001(3) 0.38083(16) 0.0112(3) Uani 1 1 d . . .
N3 N 0.3897(2) -0.2640(3) 0.48238(16) 0.0106(3) Uani 1 1 d . . .
N4 N 0.3154(2) -0.0802(3) 0.47073(17) 0.0117(3) Uani 1 1 d . . .
C1 C 0.3256(2) -0.0084(3) 0.35804(19) 0.0106(4) Uani 1 1 d . . .
C2 C 0.1469(3) 0.3159(3) 0.3999(2) 0.0156(4) Uani 1 1 d . . .
H2A H 0.2093 0.2860 0.4873 0.019 Uiso 1 1 calc R . .
H2B H 0.1321 0.4644 0.3923 0.019 Uiso 1 1 calc R . .
C3 C -0.0133(3) 0.2128(4) 0.3749(3) 0.0220(5) Uani 1 1 d . . .
H3A H -0.0678 0.2670 0.4332 0.033 Uiso 1 1 calc R . .
H3B H 0.0010 0.0665 0.3878 0.033 Uiso 1 1 calc R . .
H3C H -0.0748 0.2394 0.2879 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01666(16) 0.01079(15) 0.01123(16) 0.00025(8) 0.00728(11) 0.00115(9)
S1 0.0122(2) 0.0110(2) 0.0127(2) 0.00150(17) 0.00500(19) 0.00155(18)
N1 0.0111(8) 0.0108(8) 0.0116(8) 0.0000(6) 0.0045(6) -0.0007(6)
N2 0.0126(8) 0.0115(8) 0.0104(8) 0.0002(6) 0.0049(7) -0.0008(6)
N3 0.0114(8) 0.0112(8) 0.0109(8) -0.0010(6) 0.0061(6) -0.0003(6)
N4 0.0116(8) 0.0124(8) 0.0119(8) -0.0001(6) 0.0046(7) 0.0014(6)
C1 0.0096(9) 0.0100(9) 0.0127(9) -0.0005(7) 0.0040(7) -0.0010(7)
C2 0.0155(10) 0.0157(10) 0.0177(10) -0.0021(8) 0.0081(8) 0.0021(8)
C3 0.0151(11) 0.0240(12) 0.0301(13) 0.0020(10) 0.0116(9) 0.0027(9)

_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 crysta
 l 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
Cu1 N1 1.9752(18) 2_655 ?
Cu1 N2 2.0102(18) 1_565 ?
Cu1 N3 2.0331(17) 3_656 ?
Cu1 S1 2.4790(7) . ?
S1 C1 1.752(2) . ?
S1 C2 1.828(2) . ?
N1 N2 1.344(2) . ?
N1 C1 1.346(3) . ?
N1 Cu1 1.9752(18) 2_645 ?
N2 N3 1.327(2) . ?
N2 Cu1 2.0102(18) 1_545 ?
N3 N4 1.345(2) . ?
N3 Cu1 2.0331(17) 3_656 ?
N4 C1 1.332(3) . ?
C2 C3 1.511(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Cu1 N2 120.78(7) 2_655 1_565 ?
N1 Cu1 N3 119.45(7) 2_655 3_656 ?
N2 Cu1 N3 110.94(7) 1_565 3_656 ?
N1 Cu1 S1 102.64(5) 2_655 . ?
N2 Cu1 S1 100.11(5) 1_565 . ?
N3 Cu1 S1 96.82(5) 3_656 . ?
C1 S1 C2 99.55(10) . . ?
C1 S1 Cu1 97.70(7) . . ?
C2 S1 Cu1 107.11(8) . . ?
N2 N1 C1 104.49(16) . . ?
N2 N1 Cu1 125.79(14) . 2_645 ?
C1 N1 Cu1 128.24(15) . 2_645 ?
N3 N2 N1 108.67(16) . . ?
N3 N2 Cu1 120.32(13) . 1_545 ?
N1 N2 Cu1 129.26(13) . 1_545 ?
N2 N3 N4 110.51(16) . . ?
N2 N3 Cu1 120.54(13) . 3_656 ?
N4 N3 Cu1 125.19(13) . 3_656 ?
C1 N4 N3 103.74(17) . . ?
N4 C1 N1 112.59(18) . . ?
N4 C1 S1 126.61(15) . . ?
N1 C1 S1 120.76(16) . . ?
C3 C2 S1 112.77(16) . . ?
C3 C2 H2A 109.0 . . ?
S1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
S1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1024444'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H5 Cl Cu2 N4 S'
_chemical_formula_sum            'C3 H5 Cl Cu2 N4 S'
_chemical_formula_weight         291.70

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   11.1796(17)
_cell_length_b                   8.4442(14)
_cell_length_c                   17.314(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.158(2)
_cell_angle_gamma                90.00
_cell_volume                     1591.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.27

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3214
_exptl_absorpt_correction_T_max  0.3214
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5130
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         28.27
_reflns_number_total             1946
_reflns_number_gt                1799
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0208P)²+12.4762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1946
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14921(4) 0.26803(6) 0.31535(3) 0.02230(13) Uani 1 1 d . . .
Cu2 Cu 0.14155(5) 0.38362(7) 0.50410(3) 0.02943(15) Uani 1 1 d . . .
Cl1 Cl 0.29311(8) 0.36282(11) 0.42446(5) 0.02234(19) Uani 1 1 d . . .
S1 S 0.15929(8) -0.00452(11) 0.30266(5) 0.01798(18) Uani 1 1 d . . .
N1 N 0.1237(3) 0.3561(4) 0.20402(17) 0.0177(6) Uani 1 1 d . . .
N2 N -0.0137(3) 0.3291(4) 0.34571(18) 0.0195(6) Uani 1 1 d . . .
N3 N -0.0150(3) 0.3851(4) 0.41638(17) 0.0173(6) Uani 1 1 d . . .
N4 N -0.1241(3) 0.4548(4) 0.41412(17) 0.0178(6) Uani 1 1 d . . .
C1 C 0.3111(3) -0.0660(4) 0.3393(2) 0.0145(6) Uani 1 1 d . . .
C2 C 0.0890(4) -0.0848(5) 0.3792(3) 0.0296(9) Uani 1 1 d . . .
H2A H 0.1309 -0.0426 0.4303 0.036 Uiso 1 1 calc R . .
H2B H 0.0039 -0.0510 0.3691 0.036 Uiso 1 1 calc R . .
C3 C 0.0939(7) -0.2617(7) 0.3824(5) 0.071(2) Uani 1 1 d . . .
H3A H 0.0559 -0.2987 0.4234 0.106 Uiso 1 1 calc R . .
H3B H 0.1780 -0.2959 0.3934 0.106 Uiso 1 1 calc R . .
H3C H 0.0510 -0.3042 0.3323 0.106 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0209(2) 0.0273(3) 0.0185(2) 0.00281(18) 0.00405(17) 0.00667(18)
Cu2 0.0248(3) 0.0408(3) 0.0201(2) -0.0088(2) -0.00024(18) 0.0128(2)
Cl1 0.0172(4) 0.0282(5) 0.0212(4) -0.0007(3) 0.0035(3) 0.0020(3)
S1 0.0135(4) 0.0200(4) 0.0192(4) 0.0004(3) 0.0009(3) 0.0027(3)
N1 0.0128(13) 0.0243(16) 0.0149(13) 0.0032(11) 0.0009(10) -0.0025(11)
N2 0.0156(14) 0.0249(16) 0.0168(14) -0.0033(12) 0.0013(11) 0.0042(12)
N3 0.0143(13) 0.0223(15) 0.0142(13) -0.0015(11) 0.0011(10) 0.0025(11)
N4 0.0134(13) 0.0218(15) 0.0170(14) -0.0020(11) 0.0010(11) 0.0057(11)
C1 0.0120(15) 0.0125(15) 0.0175(15) -0.0018(12) 0.0001(12) 0.0039(12)
C2 0.0198(18) 0.037(2) 0.034(2) 0.0080(18) 0.0107(16) -0.0017(16)
C3 0.069(4) 0.035(3) 0.120(6) 0.030(4) 0.048(4) 0.000(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.025(3) . ?
Cu1 N2 2.073(3) . ?
Cu1 S1 2.3171(11) . ?
Cu1 Cl1 2.3268(10) . ?
Cu2 N4 2.007(3) 5_566 ?
Cu2 N3 2.040(3) . ?
Cu2 Cl1 2.4221(11) . ?
Cu2 Cl1 2.4459(11) 7_556 ?
Cl1 Cu2 2.4459(11) 7_556 ?
S1 C1 1.751(3) . ?
S1 C2 1.819(4) . ?
N1 C1 1.333(4) 4 ?
N1 N2 1.350(4) 2 ?
N2 N3 1.315(4) . ?
N2 N1 1.350(4) 2 ?
N3 N4 1.347(4) . ?
N4 C1 1.344(4) 3_455 ?
N4 Cu2 2.007(3) 5_566 ?
C1 N1 1.333(4) 4_545 ?
C1 N4 1.344(4) 3_545 ?
C2 C3 1.495(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Cu1 N2 102.03(12) . . ?
N1 Cu1 S1 105.89(10) . . ?
N2 Cu1 S1 109.61(10) . . ?
N1 Cu1 Cl1 124.63(9) . . ?
N2 Cu1 Cl1 101.17(9) . . ?
S1 Cu1 Cl1 112.28(4) . . ?
N4 Cu2 N3 108.46(12) 5_566 . ?
N4 Cu2 Cl1 130.06(10) 5_566 . ?
N3 Cu2 Cl1 99.75(9) . . ?
N4 Cu2 Cl1 106.69(9) 5_566 7_556 ?
N3 Cu2 Cl1 119.25(10) . 7_556 ?
Cl1 Cu2 Cl1 93.39(4) . 7_556 ?
Cu1 Cl1 Cu2 92.47(4) . . ?
Cu1 Cl1 Cu2 100.93(4) . 7_556 ?
Cu2 Cl1 Cu2 86.61(4) . 7_556 ?
C1 S1 C2 99.75(18) . . ?
C1 S1 Cu1 108.93(12) . . ?
C2 S1 Cu1 105.24(16) . . ?
C1 N1 N2 105.0(3) 4 2 ?
C1 N1 Cu1 137.8(2) 4 . ?
N2 N1 Cu1 117.1(2) 2 . ?
N3 N2 N1 109.4(3) . 2 ?
N3 N2 Cu1 121.4(2) . . ?
N1 N2 Cu1 127.3(2) 2 . ?
N2 N3 N4 109.4(3) . . ?
N2 N3 Cu2 120.1(2) . . ?
N4 N3 Cu2 129.9(2) . . ?
C1 N4 N3 104.8(3) 3_455 . ?
C1 N4 Cu2 130.7(2) 3_455 5_566 ?
N3 N4 Cu2 120.6(2) . 5_566 ?
N1 C1 N4 111.3(3) 4_545 3_545 ?
N1 C1 S1 123.5(3) 4_545 . ?
N4 C1 S1 125.2(3) 3_545 . ?
C3 C2 S1 112.4(4) . . ?
C3 C2 H2A 109.1 . . ?
S1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
S1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.129

#========================================END
