# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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_kva-1
_database_code_depnum_ccdc_archive 'CCDC 723648'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cl Cu2 N6 O2 S2, C H2 Cl2'
_chemical_formula_sum            'C31 H22 Cl3 Cu2 N6 O2 S2'
_chemical_formula_weight         808.10
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'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
_cell_length_a                   20.618(3)
_cell_length_b                   32.001(4)
_cell_length_c                   9.7898(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6459.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    183
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_exptl_crystal_description       plate
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(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 area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16648
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.2430
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6593
_reflns_number_gt                3098
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_number_reflns         6593
_refine_ls_number_parameters     416
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_restrained_S_all      0.770
_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 0.51117(4) 0.89882(2) 0.40822(10) 0.0231(2) Uani 1 1 d . . .
Cu2 Cu 0.40001(4) 0.86880(2) 0.36759(10) 0.0252(2) Uani 1 1 d U . .
Cl1 Cl 0.45123(10) 0.91795(5) 0.21132(19) 0.0191(4) Uani 1 1 d U . .
S1 S 0.47735(10) 0.93709(6) 0.5913(2) 0.0262(5) Uani 1 1 d . . .
S2 S 0.43717(8) 0.80194(5) 0.3722(2) 0.0240(5) Uani 1 1 d . . .
O1 O 0.2421(3) 0.95912(15) 0.6784(6) 0.0320(15) Uani 1 1 d . . .
O2 O 0.6725(2) 0.76794(13) 0.4157(9) 0.0549(19) Uani 1 1 d . . .
N1 N 0.3110(3) 0.85227(18) 0.2945(6) 0.0268(16) Uani 1 1 d U . .
N2 N 0.3654(3) 0.90626(17) 0.5021(6) 0.0212(16) Uani 1 1 d . . .
N3 N 0.3541(3) 0.95496(18) 0.6653(6) 0.0226(16) Uani 1 1 d . . .
N4 N 0.5980(3) 0.92655(14) 0.3894(7) 0.0257(15) Uani 1 1 d . . .
N5 N 0.5494(2) 0.84371(13) 0.3944(9) 0.0247(16) Uani 1 1 d . . .
N6 N 0.5604(3) 0.77409(14) 0.3887(8) 0.0266(16) Uani 1 1 d . . .
C1 C 0.3075(4) 0.8236(3) 0.1877(8) 0.031(2) Uani 1 1 d . . .
H1A H 0.3475 0.8153 0.1480 0.038 Uiso 1 1 calc R . .
C2 C 0.2532(6) 0.80633(18) 0.1345(9) 0.031(2) Uani 1 1 d . . .
H2A H 0.2553 0.7867 0.0618 0.037 Uiso 1 1 calc R . .
C3 C 0.1961(5) 0.8181(2) 0.1887(8) 0.034(2) Uani 1 1 d . . .
H3A H 0.1570 0.8064 0.1548 0.040 Uiso 1 1 calc R . .
C4 C 0.1939(4) 0.8470(2) 0.2935(9) 0.036(2) Uani 1 1 d . . .
H4A H 0.1533 0.8553 0.3303 0.043 Uiso 1 1 calc R . .
C5 C 0.2514(4) 0.8641(2) 0.3456(8) 0.0252(19) Uani 1 1 d . . .
C6 C 0.2497(4) 0.8950(2) 0.4508(7) 0.028(2) Uani 1 1 d . . .
H6A H 0.2076 0.9048 0.4742 0.034 Uiso 1 1 calc R . .
C7 C 0.2998(4) 0.9128(2) 0.5237(7) 0.0205(19) Uani 1 1 d . . .
C8 C 0.2893(4) 0.9450(2) 0.6286(8) 0.027(2) Uani 1 1 d . . .
C9 C 0.3994(4) 0.9312(2) 0.5842(8) 0.027(2) Uani 1 1 d . . .
C10 C 0.3725(4) 0.9859(2) 0.7630(8) 0.026(2) Uani 1 1 d . . .
C11 C 0.3951(3) 0.97376(19) 0.8915(10) 0.033(2) Uani 1 1 d . . .
H11A H 0.3985 0.9449 0.9136 0.039 Uiso 1 1 calc R . .
C12 C 0.4126(4) 1.0037(3) 0.9867(8) 0.042(3) Uani 1 1 d . . .
H12A H 0.4296 0.9959 1.0732 0.050 Uiso 1 1 calc R . .
C13 C 0.4049(4) 1.0456(3) 0.9527(9) 0.035(2) Uani 1 1 d . . .
H13A H 0.4148 1.0664 1.0188 0.042 Uiso 1 1 calc R . .
C14 C 0.3835(4) 1.0576(3) 0.8282(8) 0.031(2) Uani 1 1 d . . .
H14A H 0.3803 1.0865 0.8070 0.037 Uiso 1 1 calc R . .
C15 C 0.3663(4) 1.0280(2) 0.7312(9) 0.034(2) Uani 1 1 d . . .
H15A H 0.3505 1.0364 0.6442 0.041 Uiso 1 1 calc R . .
C16 C 0.5977(4) 0.96824(18) 0.3684(10) 0.0308(19) Uani 1 1 d . . .
H16A H 0.5569 0.9817 0.3589 0.037 Uiso 1 1 calc R . .
C17 C 0.6532(3) 0.9929(2) 0.3597(8) 0.027(2) Uani 1 1 d . . .
H17A H 0.6500 1.0217 0.3373 0.032 Uiso 1 1 calc R . .
C18 C 0.7119(3) 0.97516(19) 0.3836(10) 0.030(2) Uani 1 1 d . . .
H18A H 0.7503 0.9915 0.3866 0.036 Uiso 1 1 calc R . .
C19 C 0.7137(3) 0.93205(19) 0.4037(11) 0.037(2) Uani 1 1 d . . .
H19A H 0.7543 0.9187 0.4177 0.044 Uiso 1 1 calc R . .
C20 C 0.6569(3) 0.90812(19) 0.4036(11) 0.0294(19) Uani 1 1 d . . .
C21 C 0.6624(3) 0.86301(19) 0.4180(9) 0.030(2) Uani 1 1 d . . .
H21A H 0.7044 0.8522 0.4368 0.036 Uiso 1 1 calc R . .
C22 C 0.6151(3) 0.83571(18) 0.4075(10) 0.0262(19) Uani 1 1 d U . .
C23 C 0.6246(4) 0.7892(2) 0.4034(12) 0.039(2) Uani 1 1 d . . .
C24 C 0.5173(3) 0.80771(17) 0.3851(8) 0.0177(16) Uani 1 1 d . . .
C25 C 0.5424(3) 0.72955(18) 0.3822(10) 0.0212(18) Uani 1 1 d . . .
C26 C 0.5347(4) 0.7121(2) 0.2555(8) 0.025(2) Uani 1 1 d . . .
H26A H 0.5409 0.7279 0.1745 0.030 Uiso 1 1 calc R . .
C27 C 0.5173(5) 0.6698(3) 0.2508(10) 0.044(3) Uani 1 1 d U . .
H27A H 0.5108 0.6564 0.1652 0.053 Uiso 1 1 calc R . .
C28 C 0.5097(3) 0.6480(2) 0.3687(11) 0.038(2) Uani 1 1 d U . .
H28A H 0.4994 0.6190 0.3650 0.046 Uiso 1 1 calc R . .
C29 C 0.5166(4) 0.6671(3) 0.4928(8) 0.029(2) Uani 1 1 d . . .
H29A H 0.5089 0.6516 0.5739 0.034 Uiso 1 1 calc R . .
C30 C 0.5345(4) 0.7087(2) 0.5025(8) 0.026(2) Uani 1 1 d . . .
H30A H 0.5410 0.7220 0.5882 0.031 Uiso 1 1 calc R . .
Cl1S Cl 0.8383(2) 0.83045(17) 0.5490(4) 0.1373(17) Uani 1 1 d . . .
Cl2S Cl 0.8300(2) 0.82197(14) 0.2577(4) 0.1150(15) Uani 1 1 d . . .
C1S C 0.8381(4) 0.7948(2) 0.4102(14) 0.076(4) Uani 1 1 d . . .
H1SC H 0.8791 0.7787 0.4095 0.091 Uiso 1 1 calc R . .
H1SA H 0.8017 0.7748 0.4205 0.091 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 0.0198(5) 0.0142(4) 0.0354(6) 0.0005(5) 0.0025(5) 0.0014(4)
Cu2 0.0206(5) 0.0169(4) 0.0379(6) -0.0021(5) -0.0004(6) 0.0027(4)
Cl1 0.0235(12) 0.0119(9) 0.0219(10) 0.0010(9) 0.0023(9) 0.0045(9)
S1 0.0209(13) 0.0245(11) 0.0333(13) -0.0028(10) 0.0023(10) 0.0050(9)
S2 0.0250(11) 0.0145(9) 0.0323(13) -0.0029(11) -0.0040(12) 0.0009(8)
O1 0.024(4) 0.037(3) 0.035(4) -0.010(3) 0.006(3) 0.010(3)
O2 0.022(3) 0.020(3) 0.123(6) -0.010(4) -0.003(4) 0.001(2)
N1 0.024(4) 0.032(4) 0.025(4) -0.008(3) 0.007(3) 0.006(3)
N2 0.017(4) 0.014(4) 0.032(4) -0.001(3) 0.002(3) 0.002(3)
N3 0.019(4) 0.023(4) 0.026(4) -0.008(3) -0.002(3) -0.003(3)
N4 0.025(4) 0.012(3) 0.040(4) 0.003(4) 0.014(4) 0.003(3)
N5 0.016(3) 0.004(3) 0.055(5) 0.003(4) -0.005(4) 0.001(2)
N6 0.023(4) 0.010(3) 0.047(5) -0.003(4) -0.002(4) -0.001(3)
C1 0.030(6) 0.029(5) 0.036(6) -0.002(5) 0.001(5) 0.010(4)
C2 0.045(6) 0.012(4) 0.036(6) -0.003(4) -0.014(5) -0.009(6)
C3 0.044(7) 0.024(5) 0.034(6) -0.006(5) 0.008(5) -0.015(4)
C4 0.023(6) 0.025(5) 0.060(7) 0.003(5) 0.002(5) -0.006(4)
C5 0.034(5) 0.020(4) 0.022(5) 0.000(4) 0.007(4) -0.005(4)
C6 0.014(5) 0.034(4) 0.038(6) 0.004(5) 0.001(4) 0.000(4)
C7 0.013(5) 0.022(4) 0.026(5) -0.010(4) 0.002(4) 0.002(3)
C8 0.032(6) 0.020(5) 0.028(5) -0.002(4) 0.001(5) -0.007(4)
C9 0.033(6) 0.019(4) 0.030(5) -0.006(4) 0.007(4) -0.015(4)
C10 0.030(6) 0.019(5) 0.030(5) -0.010(4) -0.004(4) 0.009(4)
C11 0.024(5) 0.015(4) 0.060(7) 0.001(5) -0.008(6) -0.005(3)
C12 0.048(7) 0.042(6) 0.036(6) 0.005(5) -0.014(5) 0.003(5)
C13 0.034(6) 0.026(5) 0.046(6) -0.013(5) -0.003(5) -0.015(4)
C14 0.041(6) 0.026(5) 0.026(5) -0.008(4) 0.004(4) -0.020(4)
C15 0.019(5) 0.034(5) 0.050(6) 0.012(5) 0.001(4) -0.009(4)
C16 0.028(5) 0.027(4) 0.037(5) 0.008(5) 0.007(5) 0.011(4)
C17 0.028(5) 0.013(4) 0.041(6) 0.010(4) 0.010(5) 0.001(3)
C18 0.018(4) 0.022(4) 0.050(6) 0.006(5) 0.021(5) -0.007(3)
C19 0.021(5) 0.022(4) 0.067(7) 0.013(5) 0.019(5) 0.001(3)
C20 0.023(5) 0.021(4) 0.044(5) -0.001(5) 0.000(5) 0.000(3)
C21 0.017(4) 0.013(4) 0.061(6) 0.002(5) -0.010(5) 0.006(3)
C22 0.023(4) 0.011(3) 0.045(4) 0.005(3) 0.003(4) -0.005(3)
C23 0.017(5) 0.022(4) 0.078(7) 0.010(6) 0.011(6) 0.004(3)
C24 0.021(4) 0.013(3) 0.020(4) -0.004(4) -0.002(4) 0.009(3)
C25 0.021(4) 0.006(3) 0.036(5) -0.001(4) -0.014(5) -0.001(3)
C26 0.035(7) 0.014(4) 0.027(5) 0.009(4) -0.003(4) 0.002(4)
C27 0.041(8) 0.032(5) 0.059(6) -0.013(4) 0.002(6) 0.016(5)
C28 0.028(5) 0.019(4) 0.068(6) -0.002(5) 0.002(6) 0.000(3)
C29 0.029(6) 0.023(5) 0.034(6) 0.023(4) 0.004(5) 0.000(5)
C30 0.039(7) 0.018(5) 0.022(5) -0.005(4) 0.005(4) 0.004(4)
Cl1S 0.074(3) 0.214(5) 0.124(4) -0.015(4) 0.006(3) 0.017(3)
Cl2S 0.085(3) 0.161(4) 0.098(3) 0.001(3) -0.013(2) 0.004(3)
C1S 0.082(8) 0.031(5) 0.116(10) -0.007(8) 0.031(9) 0.026(5)
_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 N5 1.936(4) . ?
Cu1 N4 2.007(5) . ?
Cu1 S1 2.280(2) . ?
Cu1 Cl1 2.370(2) . ?
Cu1 Cu2 2.5169(12) . ?
Cu2 N2 1.919(6) . ?
Cu2 N1 2.039(7) . ?
Cu2 S2 2.2729(17) . ?
Cu2 Cl1 2.435(2) . ?
S1 C9 1.621(8) . ?
S2 C24 1.666(6) . ?
O1 C8 1.178(9) . ?
O2 C23 1.205(7) . ?
N1 C5 1.380(9) . ?
N1 C1 1.393(9) . ?
N2 C9 1.333(8) . ?
N2 C7 1.384(9) . ?
N3 C8 1.421(10) . ?
N3 C10 1.427(9) . ?
N3 C9 1.441(9) . ?
N4 C16 1.350(7) . ?
N4 C20 1.358(8) . ?
N5 C24 1.332(7) . ?
N5 C22 1.385(7) . ?
N6 C24 1.397(7) . ?
N6 C23 1.417(8) . ?
N6 C25 1.474(7) . ?
C1 C2 1.353(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.345(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.403(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.428(9) . ?
C6 C7 1.379(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.470(10) . ?
C10 C15 1.391(10) . ?
C10 C11 1.396(11) . ?
C11 C12 1.386(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.351(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(10) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.358(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.400(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.455(8) . ?
C21 C22 1.313(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.501(8) . ?
C25 C30 1.362(11) . ?
C25 C26 1.370(11) . ?
C26 C27 1.400(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.359(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.368(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.386(11) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
Cl1S C1S 1.775(11) . ?
Cl2S C1S 1.736(13) . ?
C1S H1SC 0.9900 . ?
C1S H1SA 0.9900 . ?
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
N5 Cu1 N4 91.9(2) . . ?
N5 Cu1 S1 132.0(3) . . ?
N4 Cu1 S1 96.17(19) . . ?
N5 Cu1 Cl1 113.0(2) . . ?
N4 Cu1 Cl1 106.0(2) . . ?
S1 Cu1 Cl1 109.94(7) . . ?
N5 Cu1 Cu2 90.68(16) . . ?
N4 Cu1 Cu2 165.2(2) . . ?
S1 Cu1 Cu2 92.91(6) . . ?
Cl1 Cu1 Cu2 59.68(6) . . ?
N2 Cu2 N1 93.9(2) . . ?
N2 Cu2 S2 134.42(18) . . ?
N1 Cu2 S2 93.79(17) . . ?
N2 Cu2 Cl1 100.89(17) . . ?
N1 Cu2 Cl1 109.70(18) . . ?
S2 Cu2 Cl1 118.32(8) . . ?
N2 Cu2 Cu1 89.54(18) . . ?
N1 Cu2 Cu1 166.86(17) . . ?
S2 Cu2 Cu1 92.82(6) . . ?
Cl1 Cu2 Cu1 57.16(5) . . ?
Cu1 Cl1 Cu2 63.15(5) . . ?
C9 S1 Cu1 102.0(3) . . ?
C24 S2 Cu2 103.37(19) . . ?
C5 N1 C1 114.0(7) . . ?
C5 N1 Cu2 127.0(5) . . ?
C1 N1 Cu2 118.8(5) . . ?
C9 N2 C7 109.3(6) . . ?
C9 N2 Cu2 126.4(5) . . ?
C7 N2 Cu2 124.3(5) . . ?
C8 N3 C10 125.1(6) . . ?
C8 N3 C9 110.6(6) . . ?
C10 N3 C9 124.2(6) . . ?
C16 N4 C20 116.7(6) . . ?
C16 N4 Cu1 116.5(5) . . ?
C20 N4 Cu1 126.6(4) . . ?
C24 N5 C22 109.4(5) . . ?
C24 N5 Cu1 126.2(4) . . ?
C22 N5 Cu1 124.1(4) . . ?
C24 N6 C23 109.6(5) . . ?
C24 N6 C25 125.7(5) . . ?
C23 N6 C25 124.7(5) . . ?
C2 C1 N1 127.0(9) . . ?
C2 C1 H1A 116.5 . . ?
N1 C1 H1A 116.5 . . ?
C1 C2 C3 117.2(8) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 120.9(7) . . ?
N1 C5 C6 118.3(7) . . ?
C4 C5 C6 120.7(8) . . ?
C7 C6 C5 129.8(7) . . ?
C7 C6 H6A 115.1 . . ?
C5 C6 H6A 115.1 . . ?
C6 C7 N2 126.2(7) . . ?
C6 C7 C8 122.7(7) . . ?
N2 C7 C8 110.9(7) . . ?
O1 C8 N3 125.8(8) . . ?
O1 C8 C7 132.9(9) . . ?
N3 C8 C7 101.2(6) . . ?
N2 C9 N3 107.9(7) . . ?
N2 C9 S1 128.1(6) . . ?
N3 C9 S1 123.9(6) . . ?
C15 C10 C11 120.1(7) . . ?
C15 C10 N3 119.8(8) . . ?
C11 C10 N3 120.0(7) . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 118.4(8) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C14 C13 C12 121.9(8) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 119.0(8) . . ?
C10 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
N4 C16 C17 124.5(7) . . ?
N4 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 117.6(6) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
N4 C20 C19 120.7(6) . . ?
N4 C20 C21 120.7(6) . . ?
C19 C20 C21 118.6(6) . . ?
C22 C21 C20 126.6(7) . . ?
C22 C21 H21A 116.7 . . ?
C20 C21 H21A 116.7 . . ?
C21 C22 N5 127.6(6) . . ?
C21 C22 C23 124.4(7) . . ?
N5 C22 C23 108.0(5) . . ?
O2 C23 N6 125.6(6) . . ?
O2 C23 C22 131.6(7) . . ?
N6 C23 C22 102.7(5) . . ?
N5 C24 N6 110.3(5) . . ?
N5 C24 S2 126.4(5) . . ?
N6 C24 S2 123.2(4) . . ?
C30 C25 C26 124.7(6) . . ?
C30 C25 N6 117.7(7) . . ?
C26 C25 N6 117.6(7) . . ?
C25 C26 C27 117.0(8) . . ?
C25 C26 H26A 121.5 . . ?
C27 C26 H26A 121.5 . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C28 C29 C30 121.3(7) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C25 C30 C29 116.3(7) . . ?
C25 C30 H30A 121.9 . . ?
C29 C30 H30A 121.9 . . ?
Cl2S C1S Cl1S 109.7(4) . . ?
Cl2S C1S H1SC 109.7 . . ?
Cl1S C1S H1SC 109.7 . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl1S C1S H1SA 109.7 . . ?
H1SC C1S H1SA 108.2 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cu1 Cu2 N2 140.3(3) . . . . ?
N4 Cu1 Cu2 N2 -119.7(6) . . . . ?
S1 Cu1 Cu2 N2 8.16(17) . . . . ?
Cl1 Cu1 Cu2 N2 -103.30(17) . . . . ?
N5 Cu1 Cu2 N1 -114.3(8) . . . . ?
N4 Cu1 Cu2 N1 -14.3(10) . . . . ?
S1 Cu1 Cu2 N1 113.6(8) . . . . ?
Cl1 Cu1 Cu2 N1 2.1(8) . . . . ?
N5 Cu1 Cu2 S2 5.8(3) . . . . ?
N4 Cu1 Cu2 S2 105.9(6) . . . . ?
S1 Cu1 Cu2 S2 -126.30(9) . . . . ?
Cl1 Cu1 Cu2 S2 122.24(9) . . . . ?
N5 Cu1 Cu2 Cl1 -116.4(3) . . . . ?
N4 Cu1 Cu2 Cl1 -16.4(6) . . . . ?
S1 Cu1 Cu2 Cl1 111.46(7) . . . . ?
N5 Cu1 Cl1 Cu2 76.53(19) . . . . ?
N4 Cu1 Cl1 Cu2 175.70(17) . . . . ?
S1 Cu1 Cl1 Cu2 -81.40(8) . . . . ?
N2 Cu2 Cl1 Cu1 82.31(19) . . . . ?
N1 Cu2 Cl1 Cu1 -179.49(18) . . . . ?
S2 Cu2 Cl1 Cu1 -73.66(8) . . . . ?
N5 Cu1 S1 C9 -102.4(3) . . . . ?
N4 Cu1 S1 C9 159.4(3) . . . . ?
Cl1 Cu1 S1 C9 49.8(3) . . . . ?
Cu2 Cu1 S1 C9 -8.9(3) . . . . ?
N2 Cu2 S2 C24 -97.1(4) . . . . ?
N1 Cu2 S2 C24 163.7(3) . . . . ?
Cl1 Cu2 S2 C24 48.8(3) . . . . ?
Cu1 Cu2 S2 C24 -5.0(3) . . . . ?
N2 Cu2 N1 C5 -5.0(6) . . . . ?
S2 Cu2 N1 C5 130.0(6) . . . . ?
Cl1 Cu2 N1 C5 -108.1(6) . . . . ?
Cu1 Cu2 N1 C5 -110.0(8) . . . . ?
N2 Cu2 N1 C1 -180.0(5) . . . . ?
S2 Cu2 N1 C1 -44.9(5) . . . . ?
Cl1 Cu2 N1 C1 77.0(5) . . . . ?
Cu1 Cu2 N1 C1 75.1(10) . . . . ?
N1 Cu2 N2 C9 -174.8(6) . . . . ?
S2 Cu2 N2 C9 86.0(6) . . . . ?
Cl1 Cu2 N2 C9 -63.9(6) . . . . ?
Cu1 Cu2 N2 C9 -7.5(6) . . . . ?
N1 Cu2 N2 C7 1.9(6) . . . . ?
S2 Cu2 N2 C7 -97.3(6) . . . . ?
Cl1 Cu2 N2 C7 112.8(5) . . . . ?
Cu1 Cu2 N2 C7 169.2(5) . . . . ?
N5 Cu1 N4 C16 168.6(7) . . . . ?
S1 Cu1 N4 C16 -58.8(7) . . . . ?
Cl1 Cu1 N4 C16 54.0(7) . . . . ?
Cu2 Cu1 N4 C16 68.7(10) . . . . ?
N5 Cu1 N4 C20 -15.6(8) . . . . ?
S1 Cu1 N4 C20 117.0(8) . . . . ?
Cl1 Cu1 N4 C20 -130.2(8) . . . . ?
Cu2 Cu1 N4 C20 -115.5(8) . . . . ?
N4 Cu1 N5 C24 -172.7(8) . . . . ?
S1 Cu1 N5 C24 87.3(8) . . . . ?
Cl1 Cu1 N5 C24 -64.3(8) . . . . ?
Cu2 Cu1 N5 C24 -7.3(8) . . . . ?
N4 Cu1 N5 C22 14.6(8) . . . . ?
S1 Cu1 N5 C22 -85.4(8) . . . . ?
Cl1 Cu1 N5 C22 123.0(7) . . . . ?
Cu2 Cu1 N5 C22 -179.9(8) . . . . ?
C5 N1 C1 C2 -1.8(11) . . . . ?
Cu2 N1 C1 C2 173.8(7) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C1 N1 C5 C4 1.7(10) . . . . ?
Cu2 N1 C5 C4 -173.5(5) . . . . ?
C1 N1 C5 C6 -176.9(6) . . . . ?
Cu2 N1 C5 C6 7.9(9) . . . . ?
C3 C4 C5 N1 -0.6(11) . . . . ?
C3 C4 C5 C6 178.0(7) . . . . ?
N1 C5 C6 C7 -7.9(11) . . . . ?
C4 C5 C6 C7 173.5(8) . . . . ?
C5 C6 C7 N2 5.1(13) . . . . ?
C5 C6 C7 C8 179.2(7) . . . . ?
C9 N2 C7 C6 174.9(7) . . . . ?
Cu2 N2 C7 C6 -2.3(10) . . . . ?
C9 N2 C7 C8 0.3(8) . . . . ?
Cu2 N2 C7 C8 -176.9(5) . . . . ?
C10 N3 C8 O1 -4.2(13) . . . . ?
C9 N3 C8 O1 179.1(8) . . . . ?
C10 N3 C8 C7 178.4(7) . . . . ?
C9 N3 C8 C7 1.8(8) . . . . ?
C6 C7 C8 O1 6.8(14) . . . . ?
N2 C7 C8 O1 -178.3(8) . . . . ?
C6 C7 C8 N3 -176.1(7) . . . . ?
N2 C7 C8 N3 -1.3(8) . . . . ?
C7 N2 C9 N3 0.9(8) . . . . ?
Cu2 N2 C9 N3 178.0(4) . . . . ?
C7 N2 C9 S1 -176.2(6) . . . . ?
Cu2 N2 C9 S1 0.9(10) . . . . ?
C8 N3 C9 N2 -1.7(8) . . . . ?
C10 N3 C9 N2 -178.4(6) . . . . ?
C8 N3 C9 S1 175.5(6) . . . . ?
C10 N3 C9 S1 -1.2(10) . . . . ?
Cu1 S1 C9 N2 7.2(7) . . . . ?
Cu1 S1 C9 N3 -169.4(6) . . . . ?
C8 N3 C10 C15 -72.7(11) . . . . ?
C9 N3 C10 C15 103.5(9) . . . . ?
C8 N3 C10 C11 105.8(9) . . . . ?
C9 N3 C10 C11 -78.0(10) . . . . ?
C15 C10 C11 C12 -1.2(13) . . . . ?
N3 C10 C11 C12 -179.7(7) . . . . ?
C10 C11 C12 C13 2.3(13) . . . . ?
C11 C12 C13 C14 -3.0(14) . . . . ?
C12 C13 C14 C15 2.4(15) . . . . ?
C11 C10 C15 C14 0.6(13) . . . . ?
N3 C10 C15 C14 179.1(7) . . . . ?
C13 C14 C15 C10 -1.2(14) . . . . ?
C20 N4 C16 C17 0.5(14) . . . . ?
Cu1 N4 C16 C17 176.7(7) . . . . ?
N4 C16 C17 C18 -5.2(15) . . . . ?
C16 C17 C18 C19 5.7(14) . . . . ?
C17 C18 C19 C20 -2.0(15) . . . . ?
C16 N4 C20 C19 3.4(14) . . . . ?
Cu1 N4 C20 C19 -172.4(7) . . . . ?
C16 N4 C20 C21 -176.1(9) . . . . ?
Cu1 N4 C20 C21 8.1(13) . . . . ?
C18 C19 C20 N4 -2.7(16) . . . . ?
C18 C19 C20 C21 176.8(10) . . . . ?
N4 C20 C21 C22 6.2(16) . . . . ?
C19 C20 C21 C22 -173.3(10) . . . . ?
C20 C21 C22 N5 -7.0(17) . . . . ?
C20 C21 C22 C23 170.9(10) . . . . ?
C24 N5 C22 C21 179.3(9) . . . . ?
Cu1 N5 C22 C21 -7.0(15) . . . . ?
C24 N5 C22 C23 1.1(11) . . . . ?
Cu1 N5 C22 C23 174.9(7) . . . . ?
C24 N6 C23 O2 176.6(11) . . . . ?
C25 N6 C23 O2 -1.9(18) . . . . ?
C24 N6 C23 C22 -0.2(11) . . . . ?
C25 N6 C23 C22 -178.7(8) . . . . ?
C21 C22 C23 O2 5(2) . . . . ?
N5 C22 C23 O2 -177.0(12) . . . . ?
C21 C22 C23 N6 -178.8(10) . . . . ?
N5 C22 C23 N6 -0.5(11) . . . . ?
C22 N5 C24 N6 -1.3(10) . . . . ?
Cu1 N5 C24 N6 -174.8(6) . . . . ?
C22 N5 C24 S2 178.2(7) . . . . ?
Cu1 N5 C24 S2 4.6(12) . . . . ?
C23 N6 C24 N5 0.9(11) . . . . ?
C25 N6 C24 N5 179.4(8) . . . . ?
C23 N6 C24 S2 -178.6(7) . . . . ?
C25 N6 C24 S2 -0.1(12) . . . . ?
Cu2 S2 C24 N5 1.8(8) . . . . ?
Cu2 S2 C24 N6 -178.8(6) . . . . ?
C24 N6 C25 C30 -94.1(10) . . . . ?
C23 N6 C25 C30 84.2(11) . . . . ?
C24 N6 C25 C26 85.7(10) . . . . ?
C23 N6 C25 C26 -96.0(11) . . . . ?
C30 C25 C26 C27 0.2(11) . . . . ?
N6 C25 C26 C27 -179.7(7) . . . . ?
C25 C26 C27 C28 -0.9(13) . . . . ?
C26 C27 C28 C29 2.4(12) . . . . ?
C27 C28 C29 C30 -3.2(12) . . . . ?
C26 C25 C30 C29 -0.9(11) . . . . ?
N6 C25 C30 C29 178.9(7) . . . . ?
C28 C29 C30 C25 2.4(13) . . . . ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.107