# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_k2298

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 N2 S2'
_chemical_formula_sum            'C18 H18 N2 S2'
_chemical_formula_weight         326.46

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'
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                   18.999(2)
_cell_length_b                   7.6609(9)
_cell_length_c                   12.3984(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.417(2)
_cell_angle_gamma                90.00
_cell_volume                     1656.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3034
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.25

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min  0.9020
_exptl_absorpt_correction_T_max  0.9418

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7687
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.87
_reflns_number_total             1972
_reflns_number_gt                1761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'

_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)+(0.0427P)²+1.0630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1972
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
S1 S 0.549035(19) 0.21110(4) 0.88091(3) 0.02226(12) Uani 1 1 d . . .
N1 N 0.45561(6) 0.59338(13) 0.78545(10) 0.0220(2) Uani 1 1 d . . .
C1 C 0.5000 0.3020(2) 0.7500 0.0167(3) Uani 1 2 d S . .
C2 C 0.5000 0.4969(2) 0.7500 0.0169(3) Uani 1 2 d S . .
C3 C 0.46743(8) 0.78020(17) 0.77151(15) 0.0317(3) Uani 1 1 d . . .
H3A H 0.4825 0.8429 0.8472 0.038 Uiso 1 1 calc R . .
H3B H 0.4205 0.8346 0.7130 0.038 Uiso 1 1 calc R . .
C4 C 0.40105(7) 0.53120(17) 0.83246(11) 0.0224(3) Uani 1 1 d . . .
H4A H 0.4110 0.5919 0.9076 0.027 Uiso 1 1 calc R . .
H4B H 0.4097 0.4049 0.8496 0.027 Uiso 1 1 calc R . .
C5 C 0.31802(7) 0.55932(15) 0.75073(11) 0.0198(3) Uani 1 1 d . . .
C6 C 0.29300(8) 0.54097(18) 0.62969(12) 0.0270(3) Uani 1 1 d . . .
H6A H 0.3291 0.5191 0.5958 0.032 Uiso 1 1 calc R . .
C7 C 0.21558(8) 0.5545(2) 0.55809(13) 0.0315(3) Uani 1 1 d . . .
H7A H 0.1989 0.5434 0.4753 0.038 Uiso 1 1 calc R . .
C8 C 0.16251(8) 0.58416(18) 0.60706(13) 0.0292(3) Uani 1 1 d . . .
H8A H 0.1094 0.5907 0.5581 0.035 Uiso 1 1 calc R . .
C9 C 0.18722(8) 0.60420(18) 0.72740(13) 0.0270(3) Uani 1 1 d . . .
H9A H 0.1511 0.6253 0.7612 0.032 Uiso 1 1 calc R . .
C10 C 0.26481(7) 0.59348(17) 0.79871(12) 0.0233(3) Uani 1 1 d . . .
H10A H 0.2816 0.6097 0.8811 0.028 Uiso 1 1 calc R . .


_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
S1 C1 1.6689(7) . ?
N1 C2 1.3211(14) . ?
N1 C4 1.4566(16) . ?
N1 C3 1.4695(16) . ?
C1 C2 1.493(2) . ?
C1 S1 1.6689(7) 2_656 ?
C2 N1 1.3211(14) 2_656 ?
C3 C3 1.530(3) 2_656 ?
C4 C5 1.5135(17) . ?
C5 C10 1.3865(17) . ?
C5 C6 1.3896(18) . ?
C6 C7 1.3873(19) . ?
C7 C8 1.387(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.3876(18) . ?

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
C2 N1 C4 126.88(11) . . ?
C2 N1 C3 110.98(11) . . ?
C4 N1 C3 122.14(10) . . ?
C2 C1 S1 114.66(5) . 2_656 ?
C2 C1 S1 114.66(5) . . ?
S1 C1 S1 130.68(10) 2_656 . ?
N1 C2 N1 111.97(15) 2_656 . ?
N1 C2 C1 124.01(8) 2_656 . ?
N1 C2 C1 124.01(8) . . ?
N1 C3 C3 102.92(7) . 2_656 ?
N1 C4 C5 113.80(11) . . ?
C10 C5 C6 119.18(12) . . ?
C10 C5 C4 118.90(11) . . ?
C6 C5 C4 121.79(11) . . ?
C7 C6 C5 120.28(12) . . ?
C8 C7 C6 120.17(13) . . ?
C9 C8 C7 119.75(13) . . ?
C8 C9 C10 120.00(12) . . ?
C5 C10 C9 120.59(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C2 N1 -178.51(14) . . . 2_656 ?
C3 N1 C2 N1 1.64(8) . . . 2_656 ?
C4 N1 C2 C1 1.49(14) . . . . ?
C3 N1 C2 C1 -178.36(8) . . . . ?
S1 C1 C2 N1 -79.28(6) 2_656 . . 2_656 ?
S1 C1 C2 N1 100.72(6) . . . 2_656 ?
S1 C1 C2 N1 100.72(6) 2_656 . . . ?
S1 C1 C2 N1 -79.28(6) . . . . ?
C2 N1 C3 C3 -3.97(19) . . . 2_656 ?
C4 N1 C3 C3 176.18(14) . . . 2_656 ?
C2 N1 C4 C5 -109.80(13) . . . . ?
C3 N1 C4 C5 70.02(15) . . . . ?
N1 C4 C5 C10 -146.92(12) . . . . ?
N1 C4 C5 C6 37.21(17) . . . . ?
C10 C5 C6 C7 -0.8(2) . . . . ?
C4 C5 C6 C7 175.03(13) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C6 C5 C10 C9 1.90(19) . . . . ?
C4 C5 C10 C9 -174.09(12) . . . . ?
C8 C9 C10 C5 -1.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.048

#===end of cif
_database_code_depnum_ccdc_archive 'CCDC 1008787'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_n2225

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl Cu N2 S2'
_chemical_formula_sum            'C18 H18 Cl Cu N2 S2'
_chemical_formula_weight         425.45

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4888(9)
_cell_length_b                   12.0393(16)
_cell_length_c                   12.8648(17)
_cell_angle_alpha                111.713(2)
_cell_angle_beta                 95.419(3)
_cell_angle_gamma                100.495(3)
_cell_volume                     903.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1355
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      24.26

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_T_max  0.9392

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8475
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.88
_reflns_number_total             4293
_reflns_number_gt                2754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'

_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)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4293
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_restrained_S_all      0.751
_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
Cl1 Cl 0.32242(12) 0.20850(7) 0.11662(8) 0.0278(2) Uani 1 1 d . . .
Cu1 Cu 0.39313(6) 0.40157(4) 0.13745(3) 0.01920(11) Uani 1 1 d . . .
S1 S 0.70426(12) 0.51291(7) 0.12965(7) 0.01826(18) Uani 1 1 d . . .
S2 S 1.16690(12) 0.52591(7) 0.17682(7) 0.02043(19) Uani 1 1 d . . .
N1 N 0.8358(4) 0.2265(2) 0.0311(2) 0.0140(5) Uani 1 1 d . . .
N2 N 0.8418(4) 0.2821(2) 0.2140(2) 0.0151(6) Uani 1 1 d . . .
C1 C 0.8621(4) 0.3192(3) 0.1301(3) 0.0120(6) Uani 1 1 d . . .
C2 C 0.7877(5) 0.1087(3) 0.0431(3) 0.0178(7) Uani 1 1 d . . .
H2A H 0.8949 0.0609 0.0159 0.021 Uiso 1 1 calc R . .
H2B H 0.6446 0.0590 0.0003 0.021 Uiso 1 1 calc R . .
C3 C 0.7969(5) 0.1468(3) 0.1711(2) 0.0186(7) Uani 1 1 d . . .
H3A H 0.6596 0.1128 0.1881 0.022 Uiso 1 1 calc R . .
H3B H 0.9118 0.1195 0.2044 0.022 Uiso 1 1 calc R . .
C4 C 0.9102(4) 0.4501(3) 0.1454(2) 0.0141(6) Uani 1 1 d . . .
C10 C 0.8879(5) 0.2316(3) -0.0752(2) 0.0183(7) Uani 1 1 d . . .
H10A H 1.0146 0.1977 -0.0922 0.022 Uiso 1 1 calc R . .
H10B H 0.9233 0.3184 -0.0668 0.022 Uiso 1 1 calc R . .
C11 C 0.7037(5) 0.1591(3) -0.1729(3) 0.0182(7) Uani 1 1 d . . .
C12 C 0.5127(5) 0.1954(3) -0.1726(3) 0.0213(7) Uani 1 1 d . . .
H12A H 0.4964 0.2645 -0.1101 0.026 Uiso 1 1 calc R . .
C13 C 0.3468(5) 0.1318(3) -0.2623(3) 0.0267(8) Uani 1 1 d . . .
H13A H 0.2170 0.1578 -0.2618 0.032 Uiso 1 1 calc R . .
C14 C 0.3674(6) 0.0309(3) -0.3529(3) 0.0331(9) Uani 1 1 d . . .
H14A H 0.2521 -0.0125 -0.4147 0.040 Uiso 1 1 calc R . .
C15 C 0.5548(6) -0.0072(3) -0.3540(3) 0.0338(9) Uani 1 1 d . . .
H15A H 0.5693 -0.0770 -0.4164 0.041 Uiso 1 1 calc R . .
C16 C 0.7227(5) 0.0568(3) -0.2634(3) 0.0266(8) Uani 1 1 d . . .
H16A H 0.8518 0.0301 -0.2637 0.032 Uiso 1 1 calc R . .
C20 C 0.8235(5) 0.3556(3) 0.3298(2) 0.0188(7) Uani 1 1 d . . .
H20A H 0.6764 0.3311 0.3418 0.023 Uiso 1 1 calc R . .
H20B H 0.8517 0.4434 0.3416 0.023 Uiso 1 1 calc R . .
C21 C 0.9785(5) 0.3396(3) 0.4158(3) 0.0189(7) Uani 1 1 d . . .
C22 C 0.9079(5) 0.2946(3) 0.4943(3) 0.0224(8) Uani 1 1 d . . .
H22A H 0.7594 0.2721 0.4934 0.027 Uiso 1 1 calc R . .
C23 C 1.0507(5) 0.2819(3) 0.5741(3) 0.0264(8) Uani 1 1 d . . .
H23A H 1.0001 0.2515 0.6277 0.032 Uiso 1 1 calc R . .
C24 C 1.2666(5) 0.3136(3) 0.5754(3) 0.0265(8) Uani 1 1 d . . .
H24A H 1.3652 0.3042 0.6292 0.032 Uiso 1 1 calc R . .
C25 C 1.3385(5) 0.3590(3) 0.4977(3) 0.0292(8) Uani 1 1 d . . .
H25A H 1.4871 0.3820 0.4990 0.035 Uiso 1 1 calc R . .
C26 C 1.1956(5) 0.3713(3) 0.4181(3) 0.0269(8) Uani 1 1 d . . .
H26A H 1.2466 0.4018 0.3646 0.032 Uiso 1 1 calc R . .


_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
Cl1 Cu1 2.1938(9) . ?
Cu1 S1 2.2437(8) . ?
Cu1 S2 2.2433(9) 1_455 ?
S1 C4 1.682(3) . ?
S2 C4 1.678(3) . ?
S2 Cu1 2.2433(9) 1_655 ?
N1 C1 1.317(4) . ?
N1 C10 1.458(3) . ?
N1 C2 1.465(3) . ?
N2 C1 1.322(3) . ?
N2 C20 1.454(4) . ?
N2 C3 1.474(4) . ?
C1 C4 1.482(4) . ?
C2 C3 1.530(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 C11 1.515(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.387(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C20 C21 1.514(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.385(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.387(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 107.41(3) . 1_455 ?
S1 Cu1 Cl1 126.89(3) . . ?
S2 Cu1 Cl1 125.66(3) 1_455 . ?
C4 S1 Cu1 112.77(10) . . ?
C4 S2 Cu1 113.52(11) . 1_655 ?
C1 N1 C10 127.5(2) . . ?
C1 N1 C2 111.0(2) . . ?
C10 N1 C2 120.3(2) . . ?
C1 N2 C20 127.3(2) . . ?
C1 N2 C3 110.7(2) . . ?
C20 N2 C3 121.0(2) . . ?
N1 C1 N2 112.2(2) . . ?
N1 C1 C4 123.8(3) . . ?
N2 C1 C4 124.0(3) . . ?
N1 C2 C3 103.2(2) . . ?
N1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.7(2) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C1 C4 S2 117.9(2) . . ?
C1 C4 S1 117.9(2) . . ?
S2 C4 S1 124.18(18) . . ?
N1 C10 C11 111.2(2) . . ?
N1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 C10 120.0(3) . . ?
C16 C11 C10 121.0(3) . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
N2 C20 C21 111.5(2) . . ?
N2 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C20 120.1(3) . . ?
C22 C21 C20 121.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C21 C26 C25 120.5(3) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Cu1 S1 C4 160.38(11) 1_455 . . . ?
Cl1 Cu1 S1 C4 -17.68(12) . . . . ?
C10 N1 C1 N2 -166.6(3) . . . . ?
C2 N1 C1 N2 1.0(3) . . . . ?
C10 N1 C1 C4 13.0(5) . . . . ?
C2 N1 C1 C4 -179.3(2) . . . . ?
C20 N2 C1 N1 -168.4(3) . . . . ?
C3 N2 C1 N1 0.4(3) . . . . ?
C20 N2 C1 C4 12.0(4) . . . . ?
C3 N2 C1 C4 -179.2(3) . . . . ?
C1 N1 C2 C3 -1.9(3) . . . . ?
C10 N1 C2 C3 166.7(2) . . . . ?
C1 N2 C3 C2 -1.5(3) . . . . ?
C20 N2 C3 C2 168.1(2) . . . . ?
N1 C2 C3 N2 1.9(3) . . . . ?
N1 C1 C4 S2 -92.5(3) . . . . ?
N2 C1 C4 S2 87.1(3) . . . . ?
N1 C1 C4 S1 87.2(3) . . . . ?
N2 C1 C4 S1 -93.2(3) . . . . ?
Cu1 S2 C4 C1 18.0(3) 1_655 . . . ?
Cu1 S2 C4 S1 -161.75(14) 1_655 . . . ?
Cu1 S1 C4 C1 16.6(3) . . . . ?
Cu1 S1 C4 S2 -163.67(14) . . . . ?
C1 N1 C10 C11 -131.3(3) . . . . ?
C2 N1 C10 C11 62.1(3) . . . . ?
N1 C10 C11 C12 64.0(4) . . . . ?
N1 C10 C11 C16 -116.3(3) . . . . ?
C16 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
C10 C11 C16 C15 -178.3(3) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C1 N2 C20 C21 -130.1(3) . . . . ?
C3 N2 C20 C21 62.2(3) . . . . ?
N2 C20 C21 C26 60.8(4) . . . . ?
N2 C20 C21 C22 -120.0(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C20 C21 C22 C23 -179.0(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C20 C21 C26 C25 178.9(3) . . . . ?
C24 C25 C26 C21 0.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 1000389'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_o2388

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Br Cu N2 S2'
_chemical_formula_sum            'C18 H18 Br Cu N2 S2'
_chemical_formula_weight         469.91

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5715(6)
_cell_length_b                   12.1048(11)
_cell_length_c                   12.8077(11)
_cell_angle_alpha                111.257(2)
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                100.494(2)
_cell_volume                     919.82(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5762
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min  0.2723
_exptl_absorpt_correction_T_max  0.5644

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8746
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.88
_reflns_number_total             4366
_reflns_number_gt                4068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'

_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)+(0.0316P)²+0.3282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4366
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0576
_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
Br1 Br 0.32287(2) 0.207224(14) 0.122770(16) 0.02480(6) Uani 1 1 d . . .
Cu1 Cu 0.39515(3) 0.408517(17) 0.139119(17) 0.01793(6) Uani 1 1 d . . .
S1 S 0.70675(6) 0.51444(3) 0.13063(3) 0.01705(8) Uani 1 1 d . . .
S2 S 1.16267(6) 0.52677(3) 0.17380(4) 0.01980(9) Uani 1 1 d . . .
N1 N 0.8351(2) 0.22911(11) 0.03384(11) 0.0144(2) Uani 1 1 d . . .
N2 N 0.8461(2) 0.28701(11) 0.21806(11) 0.0146(2) Uani 1 1 d . . .
C1 C 0.8635(2) 0.32169(13) 0.13245(12) 0.0131(3) Uani 1 1 d . . .
C2 C 0.7873(3) 0.11266(13) 0.04865(14) 0.0173(3) Uani 1 1 d . . .
H2A H 0.8904 0.0636 0.0200 0.021 Uiso 1 1 calc R . .
H2B H 0.6444 0.0646 0.0088 0.021 Uiso 1 1 calc R . .
C3 C 0.8035(3) 0.15260(14) 0.17804(14) 0.0183(3) Uani 1 1 d . . .
H3A H 0.6707 0.1193 0.1982 0.022 Uiso 1 1 calc R . .
H3B H 0.9197 0.1264 0.2103 0.022 Uiso 1 1 calc R . .
C4 C 0.9094(2) 0.45118(13) 0.14502(12) 0.0135(3) Uani 1 1 d . . .
C10 C 0.8853(3) 0.23275(15) -0.07333(13) 0.0187(3) Uani 1 1 d . . .
H10A H 1.0106 0.1992 -0.0902 0.022 Uiso 1 1 calc R . .
H10B H 0.9193 0.3184 -0.0667 0.022 Uiso 1 1 calc R . .
C11 C 0.7036(3) 0.16000(14) -0.16993(13) 0.0185(3) Uani 1 1 d . . .
C12 C 0.5141(3) 0.19557(16) -0.17014(15) 0.0240(3) Uani 1 1 d . . .
H12A H 0.4980 0.2645 -0.1084 0.029 Uiso 1 1 calc R . .
C13 C 0.3481(3) 0.13134(18) -0.25975(16) 0.0301(4) Uani 1 1 d . . .
H13A H 0.2190 0.1561 -0.2590 0.036 Uiso 1 1 calc R . .
C14 C 0.3712(3) 0.03113(19) -0.35028(17) 0.0358(5) Uani 1 1 d . . .
H14A H 0.2583 -0.0122 -0.4121 0.043 Uiso 1 1 calc R . .
C15 C 0.5575(4) -0.00575(18) -0.35080(16) 0.0355(5) Uani 1 1 d . . .
H15A H 0.5725 -0.0749 -0.4127 0.043 Uiso 1 1 calc R . .
C16 C 0.7246(3) 0.05837(16) -0.26040(15) 0.0266(4) Uani 1 1 d . . .
H16A H 0.8527 0.0324 -0.2608 0.032 Uiso 1 1 calc R . .
C20 C 0.8307(3) 0.36178(15) 0.33405(13) 0.0187(3) Uani 1 1 d . . .
H20A H 0.6855 0.3399 0.3474 0.022 Uiso 1 1 calc R . .
H20B H 0.8622 0.4487 0.3446 0.022 Uiso 1 1 calc R . .
C21 C 0.9824(3) 0.34371(14) 0.41951(13) 0.0186(3) Uani 1 1 d . . .
C22 C 0.9096(3) 0.29605(16) 0.49658(15) 0.0229(3) Uani 1 1 d . . .
H22A H 0.7628 0.2742 0.4956 0.028 Uiso 1 1 calc R . .
C23 C 1.0504(3) 0.28020(17) 0.57529(15) 0.0270(4) Uani 1 1 d . . .
H23A H 0.9996 0.2477 0.6278 0.032 Uiso 1 1 calc R . .
C24 C 1.2643(3) 0.31180(16) 0.57692(15) 0.0264(4) Uani 1 1 d . . .
H24A H 1.3604 0.3005 0.6301 0.032 Uiso 1 1 calc R . .
C25 C 1.3379(3) 0.36009(18) 0.50056(15) 0.0270(4) Uani 1 1 d . . .
H25A H 1.4847 0.3827 0.5022 0.032 Uiso 1 1 calc R . .
C26 C 1.1975(3) 0.37536(17) 0.42186(15) 0.0242(4) Uani 1 1 d . . .
H26A H 1.2487 0.4076 0.3693 0.029 Uiso 1 1 calc R . .


_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
Br1 Cu1 2.3231(3) . ?
Cu1 S1 2.2436(5) . ?
Cu1 S2 2.2448(4) 1_455 ?
S1 C4 1.6802(15) . ?
S2 C4 1.6830(15) . ?
S2 Cu1 2.2448(4) 1_655 ?
N1 C1 1.3193(19) . ?
N1 C10 1.455(2) . ?
N1 C2 1.4713(19) . ?
N2 C1 1.3155(19) . ?
N2 C20 1.457(2) . ?
N2 C3 1.4804(19) . ?
C1 C4 1.487(2) . ?
C2 C3 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 C11 1.513(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.389(2) . ?
C11 C16 1.390(2) . ?
C12 C13 1.389(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.399(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C20 C21 1.515(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.390(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.395(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 110.530(17) . 1_455 ?
S1 Cu1 Br1 125.394(13) . . ?
S2 Cu1 Br1 124.024(15) 1_455 . ?
C4 S1 Cu1 114.49(5) . . ?
C4 S2 Cu1 115.11(5) . 1_655 ?
C1 N1 C10 127.51(13) . . ?
C1 N1 C2 110.68(12) . . ?
C10 N1 C2 120.56(12) . . ?
C1 N2 C20 127.38(13) . . ?
C1 N2 C3 110.71(12) . . ?
C20 N2 C3 121.05(13) . . ?
N2 C1 N1 112.78(13) . . ?
N2 C1 C4 123.78(13) . . ?
N1 C1 C4 123.45(13) . . ?
N1 C2 C3 103.13(12) . . ?
N1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.58(12) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C1 C4 S1 118.50(11) . . ?
C1 C4 S2 117.95(11) . . ?
S1 C4 S2 123.55(9) . . ?
N1 C10 C11 111.25(13) . . ?
N1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C16 119.12(16) . . ?
C12 C11 C10 120.17(14) . . ?
C16 C11 C10 120.70(15) . . ?
C13 C12 C11 120.66(17) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C12 119.89(19) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 120.09(18) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.17(18) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 120.07(18) . . ?
C11 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
N2 C20 C21 111.07(13) . . ?
N2 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C26 C21 C22 119.18(16) . . ?
C26 C21 C20 119.97(15) . . ?
C22 C21 C20 120.85(15) . . ?
C21 C22 C23 120.46(17) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.97(17) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 119.79(16) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C26 C25 C24 120.21(17) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.40(17) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Cu1 S1 C4 162.24(6) 1_455 . . . ?
Br1 Cu1 S1 C4 -15.19(6) . . . . ?
C20 N2 C1 N1 -168.21(14) . . . . ?
C3 N2 C1 N1 1.19(18) . . . . ?
C20 N2 C1 C4 11.6(2) . . . . ?
C3 N2 C1 C4 -179.05(13) . . . . ?
C10 N1 C1 N2 -165.96(14) . . . . ?
C2 N1 C1 N2 1.19(18) . . . . ?
C10 N1 C1 C4 14.3(2) . . . . ?
C2 N1 C1 C4 -178.57(13) . . . . ?
C1 N1 C2 C3 -2.88(16) . . . . ?
C10 N1 C2 C3 165.30(13) . . . . ?
C1 N2 C3 C2 -2.86(16) . . . . ?
C20 N2 C3 C2 167.31(13) . . . . ?
N1 C2 C3 N2 3.27(15) . . . . ?
N2 C1 C4 S1 -92.56(16) . . . . ?
N1 C1 C4 S1 87.18(16) . . . . ?
N2 C1 C4 S2 87.07(16) . . . . ?
N1 C1 C4 S2 -93.19(16) . . . . ?
Cu1 S1 C4 C1 15.18(13) . . . . ?
Cu1 S1 C4 S2 -164.43(7) . . . . ?
Cu1 S2 C4 C1 17.18(13) 1_655 . . . ?
Cu1 S2 C4 S1 -163.21(7) 1_655 . . . ?
C1 N1 C10 C11 -132.33(16) . . . . ?
C2 N1 C10 C11 61.64(18) . . . . ?
N1 C10 C11 C12 64.1(2) . . . . ?
N1 C10 C11 C16 -117.13(17) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 178.34(16) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C10 C11 C16 C15 -178.01(17) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C1 N2 C20 C21 -131.55(16) . . . . ?
C3 N2 C20 C21 60.03(19) . . . . ?
N2 C20 C21 C26 62.8(2) . . . . ?
N2 C20 C21 C22 -117.44(16) . . . . ?
C26 C21 C22 C23 0.0(2) . . . . ?
C20 C21 C22 C23 -179.73(16) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C20 C21 C26 C25 179.45(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.068

#===end of cif
_database_code_depnum_ccdc_archive 'CCDC 1000390'
