# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_cud3
_database_code_depnum_ccdc_archive 'CCDC 980486'
_audit_update_record             
;
2014-01-08 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

 ? 

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C48 H56 Cl10 Cu2 N8 O4 S4'

_chemical_formula_weight         1418.83



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source














C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.1070(6)

_cell_length_b                   13.0905(9)

_cell_length_c                   25.3601(18)

_cell_angle_alpha                85.276(5)

_cell_angle_beta                 82.088(3)

_cell_angle_gamma                84.915(4)

_cell_volume                     2975.2(4)

_cell_formula_units_Z            2

_cell_measurement_temperature    110(2)

_cell_measurement_reflns_used    7552

_cell_measurement_theta_min      3.40

_cell_measurement_theta_max      62.73



_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.08

_exptl_crystal_size_mid          0.06

_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.584

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1448

_exptl_absorpt_coefficient_mu    6.734

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6149

_exptl_absorpt_correction_T_max  0.7295

_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'



_exptl_special_details           
; 

 ? 

;



_diffrn_ambient_temperature      110(2)

_diffrn_radiation_wavelength     1.54178

_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            28316

_diffrn_reflns_av_R_equivalents  0.0570

_diffrn_reflns_av_sigmaI/netI    0.0517

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -28

_diffrn_reflns_limit_l_max       28

_diffrn_reflns_theta_min         1.76

_diffrn_reflns_theta_max         60.00

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_decay_%        0

_reflns_number_total             8355

_reflns_number_gt                6639

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'

_computing_cell_refinement       
; 

  CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003) 

;

_computing_data_reduction        'Bruker APEX2'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    Olex2

_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 

 [0.00000+1.00000exp(1.00(sinθ/λ)²)]/ 

   [σ²(Fo²)+0.0000+0.0000*P+(0.0633P)²+0.0000sinθ/λ] 

 where P = 0.33333Fo² + 0.66667Fc² 

;

_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         8355

_refine_ls_number_parameters     693

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0462

_refine_ls_R_factor_gt           0.0371

_refine_ls_wR_factor_ref         0.1009

_refine_ls_wR_factor_gt          0.0963

_refine_ls_goodness_of_fit_ref   1.045

_refine_ls_restrained_S_all      1.045

_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 0.70703(5) -0.08803(4) 0.784816(18) 0.01273(13) Uani 1 1 d . . .
Cu2 Cu 0.76188(5) 0.07708(4) 0.718278(18) 0.01317(13) Uani 1 1 d . . .
Cl3 Cl 0.55933(8) -0.06363(6) 0.86589(3) 0.01344(18) Uani 1 1 d . . .
Cl4 Cl 0.91618(8) 0.04200(6) 0.63943(3) 0.01293(18) Uani 1 1 d . . .
Cl1 Cl -0.10729(9) -0.16369(7) 0.92362(4) 0.0230(2) Uani 1 1 d . . .
Cl2 Cl 0.40558(10) -0.37523(8) 0.96549(3) 0.0275(2) Uani 1 1 d . . .
S1 S 0.81616(9) -0.24908(6) 0.76840(3) 0.01459(19) Uani 1 1 d . . .
O1 O 0.5071(3) -0.43049(18) 0.81752(9) 0.0189(6) Uani 1 1 d . . .
N1 N 0.6170(3) -0.3052(2) 0.85148(10) 0.0126(6) Uani 1 1 d . . .
H1 H 0.5962 -0.2401 0.8608 0.019 Uiso 1 1 d R . .
N2 N 0.8313(3) -0.4158(2) 0.83621(11) 0.0132(6) Uani 1 1 d . . .
C1 C 0.7573(4) -0.3301(3) 0.82125(13) 0.0118(7) Uani 1 1 d . . .
C2 C 0.4974(4) -0.3550(3) 0.84281(13) 0.0140(8) Uani 1 1 d . . .
C3 C 0.3500(4) -0.3069(2) 0.86595(13) 0.0117(7) Uani 1 1 d . . .
C4 C 0.2581(4) -0.2570(3) 0.83049(14) 0.0216(9) Uani 1 1 d . . .
H4 H 0.2926 -0.2528 0.7933 0.026 Uiso 1 1 calc R . .
C5 C 0.1184(4) -0.2135(3) 0.84823(14) 0.0190(8) Uani 1 1 d . . .
H5 H 0.0570 -0.1796 0.8237 0.023 Uiso 1 1 calc R . .
C6 C 0.0694(4) -0.2201(3) 0.90209(14) 0.0153(8) Uani 1 1 d . . .
C7 C 0.1560(4) -0.2688(3) 0.93888(14) 0.0183(8) Uani 1 1 d . . .
H7 H 0.1207 -0.2727 0.9760 0.022 Uiso 1 1 calc R . .
C8 C 0.2956(4) -0.3115(3) 0.91992(13) 0.0149(8) Uani 1 1 d . . .
C9 C 0.7798(4) -0.4820(3) 0.88450(13) 0.0163(8) Uani 1 1 d . . .
H9A H 0.8219 -0.5537 0.8801 0.020 Uiso 1 1 calc R . .
H9B H 0.6700 -0.4816 0.8888 0.020 Uiso 1 1 calc R . .
C10 C 0.8278(5) -0.4437(3) 0.93380(14) 0.0247(9) Uani 1 1 d . . .
H10A H 0.9356 -0.4387 0.9283 0.037 Uiso 1 1 calc R . .
H10B H 0.8015 -0.4919 0.9646 0.037 Uiso 1 1 calc R . .
H10C H 0.7773 -0.3758 0.9403 0.037 Uiso 1 1 calc R . .
C11 C 0.9726(4) -0.4531(3) 0.80608(14) 0.0183(8) Uani 1 1 d . . .
H11A H 1.0381 -0.4886 0.8311 0.022 Uiso 1 1 calc R . .
H11B H 1.0233 -0.3939 0.7874 0.022 Uiso 1 1 calc R . .
C12 C 0.9464(4) -0.5265(3) 0.76565(15) 0.0252(9) Uani 1 1 d . . .
H12A H 0.8817 -0.4913 0.7409 0.038 Uiso 1 1 calc R . .
H12B H 0.8988 -0.5860 0.7843 0.038 Uiso 1 1 calc R . .
H12C H 1.0418 -0.5497 0.7457 0.038 Uiso 1 1 calc R . .
Cl1B Cl 1.58181(9) 0.13528(7) 0.58635(3) 0.0216(2) Uani 1 1 d . . .
Cl2B Cl 1.13723(9) 0.39610(6) 0.52285(3) 0.0179(2) Uani 1 1 d . . .
S1B S 0.65813(10) 0.24014(6) 0.72863(3) 0.0161(2) Uani 1 1 d . . .
O1B O 0.9651(3) 0.43537(17) 0.64313(9) 0.0159(5) Uani 1 1 d . . .
N1B N 0.8484(3) 0.2871(2) 0.64189(10) 0.0110(6) Uani 1 1 d . . .
H1B H 0.8675 0.2188 0.6398 0.016 Uiso 1 1 d R . .
N2B N 0.6501(3) 0.4096(2) 0.66303(11) 0.0119(6) Uani 1 1 d . . .
C1B C 0.7185(4) 0.3186(2) 0.67465(13) 0.0102(7) Uani 1 1 d . . .
C2B C 0.9709(4) 0.3453(3) 0.63472(12) 0.0125(7) Uani 1 1 d . . .
C3B C 1.1168(4) 0.2861(2) 0.61892(13) 0.0117(7) Uani 1 1 d . . .
C4B C 1.1754(4) 0.2169(3) 0.65667(14) 0.0171(8) Uani 1 1 d . . .
H4B H 1.1156 0.1996 0.6894 0.020 Uiso 1 1 calc R . .
C5B C 1.3196(4) 0.1726(3) 0.64722(14) 0.0151(8) Uani 1 1 d . . .
H5B H 1.3605 0.1283 0.6740 0.018 Uiso 1 1 calc R . .
C6B C 1.4033(4) 0.1936(3) 0.59857(14) 0.0144(7) Uani 1 1 d . . .
C7B C 1.3464(4) 0.2599(3) 0.55913(13) 0.0137(7) Uani 1 1 d . . .
H7B H 1.4033 0.2721 0.5252 0.016 Uiso 1 1 calc R . .
C8B C 1.2048(4) 0.3079(3) 0.57060(13) 0.0129(7) Uani 1 1 d . . .
C9B C 0.6818(4) 0.4687(3) 0.61091(13) 0.0142(7) Uani 1 1 d . . .
H9BA H 0.7488 0.4254 0.5861 0.017 Uiso 1 1 calc R . .
H9BB H 0.7342 0.5296 0.6159 0.017 Uiso 1 1 calc R . .
C10B C 0.5417(4) 0.5040(3) 0.58607(14) 0.0200(8) Uani 1 1 d . . .
H10D H 0.5688 0.5373 0.5504 0.030 Uiso 1 1 calc R . .
H10E H 0.4799 0.5529 0.6086 0.030 Uiso 1 1 calc R . .
H10F H 0.4860 0.4444 0.5832 0.030 Uiso 1 1 calc R . .
C11B C 0.5430(4) 0.4608(3) 0.70380(14) 0.0179(8) Uani 1 1 d . . .
H11C H 0.5420 0.5360 0.6955 0.022 Uiso 1 1 calc R . .
H11D H 0.5789 0.4455 0.7389 0.022 Uiso 1 1 calc R . .
C12B C 0.3836(4) 0.4296(3) 0.70836(16) 0.0273(9) Uani 1 1 d . . .
H12D H 0.3434 0.4498 0.6748 0.041 Uiso 1 1 calc R . .
H12E H 0.3221 0.4641 0.7375 0.041 Uiso 1 1 calc R . .
H12F H 0.3831 0.3549 0.7157 0.041 Uiso 1 1 calc R . .
Cl1D Cl 1.30525(9) -0.34072(7) 0.51099(3) 0.0197(2) Uani 1 1 d . . .
Cl2D Cl 0.81267(9) -0.08524(6) 0.52583(3) 0.0188(2) Uani 1 1 d . . .
S1D S 0.53809(9) -0.01599(6) 0.72742(3) 0.01021(18) Uani 1 1 d . . .
O1D O 0.6276(3) -0.28730(17) 0.64515(9) 0.0169(5) Uani 1 1 d . . .
N1D N 0.6756(3) -0.1189(2) 0.64533(10) 0.0095(6) Uani 1 1 d . . .
H1D H 0.7529 -0.0801 0.6440 0.014 Uiso 1 1 d R . .
N2D N 0.4178(3) -0.1065(2) 0.65500(10) 0.0114(6) Uani 1 1 d . . .
C1D C 0.5397(4) -0.0854(2) 0.67317(12) 0.0082(7) Uani 1 1 d . . .
C2D C 0.7120(4) -0.2190(3) 0.63237(13) 0.0115(7) Uani 1 1 d . . .
C3D C 0.8618(4) -0.2411(2) 0.60181(13) 0.0112(7) Uani 1 1 d . . .
C4D C 0.9467(4) -0.3274(3) 0.61989(13) 0.0132(7) Uani 1 1 d . . .
H4D H 0.9093 -0.3659 0.6515 0.016 Uiso 1 1 calc R . .
C5D C 1.0841(4) -0.3584(3) 0.59296(13) 0.0138(7) Uani 1 1 d . . .
H5D H 1.1415 -0.4169 0.6059 0.017 Uiso 1 1 calc R . .
C6D C 1.1356(3) -0.3017(3) 0.54643(13) 0.0127(7) Uani 1 1 d . . .
C7D C 1.0541(4) -0.2160(3) 0.52669(13) 0.0143(8) Uani 1 1 d . . .
H7D H 1.0912 -0.1782 0.4948 0.017 Uiso 1 1 calc R . .
C8D C 0.9183(4) -0.1871(3) 0.55449(13) 0.0118(7) Uani 1 1 d . . .
C9D C 0.4160(4) -0.1391(3) 0.60014(12) 0.0129(7) Uani 1 1 d . . .
H9DA H 0.3848 -0.2101 0.6025 0.015 Uiso 1 1 calc R . .
H9DB H 0.5176 -0.1392 0.5804 0.015 Uiso 1 1 calc R . .
C10D C 0.3109(4) -0.0681(3) 0.57010(14) 0.0192(8) Uani 1 1 d . . .
H10G H 0.3181 -0.0880 0.5334 0.029 Uiso 1 1 calc R . .
H10H H 0.3378 0.0028 0.5697 0.029 Uiso 1 1 calc R . .
H10I H 0.2088 -0.0731 0.5877 0.029 Uiso 1 1 calc R . .
C11D C 0.2709(4) -0.0976(3) 0.68905(13) 0.0143(7) Uani 1 1 d . . .
H11E H 0.2098 -0.0374 0.6755 0.017 Uiso 1 1 calc R . .
H11F H 0.2861 -0.0864 0.7260 0.017 Uiso 1 1 calc R . .
C12D C 0.1893(4) -0.1933(3) 0.68942(15) 0.0257(9) Uani 1 1 d . . .
H12G H 0.1575 -0.1974 0.6543 0.038 Uiso 1 1 calc R . .
H12H H 0.1019 -0.1904 0.7167 0.038 Uiso 1 1 calc R . .
H12I H 0.2555 -0.2541 0.6975 0.038 Uiso 1 1 calc R . .
Cl1F Cl 0.14415(9) 0.37121(7) 0.94067(4) 0.0238(2) Uani 1 1 d . . .
Cl2F Cl 0.61233(10) 0.10866(7) 0.97870(3) 0.0244(2) Uani 1 1 d . . .
S1F S 0.92896(9) 0.00276(6) 0.77640(3) 0.01119(18) Uani 1 1 d . . .
O1F O 0.8680(3) 0.26551(18) 0.86100(10) 0.0191(6) Uani 1 1 d . . .
N1F N 0.7969(3) 0.1026(2) 0.86091(10) 0.0109(6) Uani 1 1 d . . .
H1F H 0.7163 0.0702 0.8571 0.016 Uiso 1 1 d R . .
N2F N 1.0546(3) 0.0730(2) 0.85393(10) 0.0114(6) Uani 1 1 d . . .
C1F C 0.9311(4) 0.0627(2) 0.83366(12) 0.0096(7) Uani 1 1 d . . .
C2F C 0.7711(4) 0.2052(3) 0.87016(13) 0.0123(7) Uani 1 1 d . . .
C3F C 0.6142(4) 0.2418(3) 0.89025(13) 0.0137(7) Uani 1 1 d . . .
C4F C 0.5485(4) 0.3248(3) 0.86102(13) 0.0138(7) Uani 1 1 d . . .
H4F H 0.6039 0.3539 0.8298 0.017 Uiso 1 1 calc R . .
C5F C 0.4059(4) 0.3653(3) 0.87634(14) 0.0154(8) Uani 1 1 d . . .
H5F H 0.3624 0.4211 0.8559 0.018 Uiso 1 1 calc R . .
C6F C 0.3270(4) 0.3226(3) 0.92249(14) 0.0157(8) Uani 1 1 d . . .
C7F C 0.3882(4) 0.2432(3) 0.95353(13) 0.0170(8) Uani 1 1 d . . .
H7F H 0.3332 0.2163 0.9854 0.020 Uiso 1 1 calc R . .
C8F C 0.5321(4) 0.2032(3) 0.93720(13) 0.0138(7) Uani 1 1 d . . .
C9F C 1.0544(4) 0.1027(3) 0.90907(13) 0.0171(8) Uani 1 1 d . . .
H9FA H 0.9535 0.0979 0.9289 0.020 Uiso 1 1 calc R . .
H9FB H 1.0791 0.1751 0.9078 0.020 Uiso 1 1 calc R . .
C10F C 1.1658(4) 0.0344(3) 0.93868(15) 0.0221(8) Uani 1 1 d . . .
H10J H 1.2670 0.0455 0.9217 0.033 Uiso 1 1 calc R . .
H10K H 1.1471 -0.0379 0.9374 0.033 Uiso 1 1 calc R . .
H10L H 1.1546 0.0518 0.9760 0.033 Uiso 1 1 calc R . .
C11F C 1.2017(4) 0.0604(3) 0.82096(14) 0.0180(8) Uani 1 1 d . . .
H11G H 1.1887 0.0388 0.7855 0.022 Uiso 1 1 calc R . .
H11H H 1.2650 0.0059 0.8383 0.022 Uiso 1 1 calc R . .
C12F C 1.2778(5) 0.1597(3) 0.81402(17) 0.0297(10) Uani 1 1 d . . .
H12J H 1.3707 0.1511 0.7896 0.045 Uiso 1 1 calc R . .
H12K H 1.2998 0.1775 0.8487 0.045 Uiso 1 1 calc R . .
H12L H 1.2122 0.2149 0.7992 0.045 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









































































































































Cu1 S1 2.2945(10) . ?
Cu1 Cl3 2.3257(9) . ?
Cu1 S1D 2.3470(9) . ?
Cu1 S1F 2.4100(9) . ?
Cu1 Cu2 2.6696(7) . ?
Cu2 S1B 2.2770(10) . ?
Cu2 Cl4 2.3340(9) . ?
Cu2 S1F 2.3566(9) . ?
Cu2 S1D 2.4403(9) . ?
Cl1 C6 1.745(3) . ?
Cl2 C8 1.745(4) . ?
S1 C1 1.697(3) . ?
O1 C2 1.212(4) . ?
N1 C2 1.369(4) . ?
N1 C1 1.423(4) . ?
N1 H1 0.9000 . ?
N2 C1 1.312(4) . ?
N2 C11 1.469(4) . ?
N2 C9 1.487(4) . ?
C2 C3 1.496(5) . ?
C3 C8 1.388(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Cl1B C6B 1.733(3) . ?
Cl2B C8B 1.740(3) . ?
S1B C1B 1.701(3) . ?
O1B C2B 1.211(4) . ?
N1B C2B 1.389(4) . ?
N1B C1B 1.400(4) . ?
N1B H1B 0.9000 . ?
N2B C1B 1.324(4) . ?
N2B C11B 1.480(4) . ?
N2B C9B 1.482(4) . ?
C2B C3B 1.500(5) . ?
C3B C4B 1.391(5) . ?
C3B C8B 1.392(5) . ?
C4B C5B 1.386(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.378(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.394(5) . ?
C7B C8B 1.388(5) . ?
C7B H7B 0.9500 . ?
C9B C10B 1.519(5) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.529(5) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
Cl1D C6D 1.735(3) . ?
Cl2D C8D 1.743(3) . ?
S1D C1D 1.708(3) . ?
O1D C2D 1.225(4) . ?
N1D C2D 1.378(4) . ?
N1D C1D 1.391(4) . ?
N1D H1D 0.8999 . ?
N2D C1D 1.318(4) . ?
N2D C11D 1.489(4) . ?
N2D C9D 1.491(4) . ?
C2D C3D 1.490(5) . ?
C3D C4D 1.394(5) . ?
C3D C8D 1.400(5) . ?
C4D C5D 1.385(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.389(5) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.386(5) . ?
C7D C8D 1.375(5) . ?
C7D H7D 0.9500 . ?
C9D C10D 1.512(5) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D H10G 0.9800 . ?
C10D H10H 0.9800 . ?
C10D H10I 0.9800 . ?
C11D C12D 1.511(5) . ?
C11D H11E 0.9900 . ?
C11D H11F 0.9900 . ?
C12D H12G 0.9800 . ?
C12D H12H 0.9800 . ?
C12D H12I 0.9800 . ?
Cl1F C6F 1.744(3) . ?
Cl2F C8F 1.735(3) . ?
S1F C1F 1.709(3) . ?
O1F C2F 1.222(4) . ?
N1F C2F 1.376(4) . ?
N1F C1F 1.399(4) . ?
N1F H1F 0.8999 . ?
N2F C1F 1.321(4) . ?
N2F C11F 1.482(4) . ?
N2F C9F 1.482(4) . ?
C2F C3F 1.500(5) . ?
C3F C8F 1.398(5) . ?
C3F C4F 1.400(5) . ?
C4F C5F 1.376(5) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.389(5) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.376(5) . ?
C7F C8F 1.388(5) . ?
C7F H7F 0.9500 . ?
C9F C10F 1.526(5) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C10F H10J 0.9800 . ?
C10F H10K 0.9800 . ?
C10F H10L 0.9800 . ?
C11F C12F 1.513(5) . ?
C11F H11G 0.9900 . ?
C11F H11H 0.9900 . ?
C12F H12J 0.9800 . ?
C12F H12K 0.9800 . ?
C12F H12L 0.9800 . ?



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 Cl3 119.11(3) . . ?
S1 Cu1 S1D 116.84(3) . . ?
Cl3 Cu1 S1D 98.67(3) . . ?
S1 Cu1 S1F 98.63(3) . . ?
Cl3 Cu1 S1F 111.51(3) . . ?
S1D Cu1 S1F 112.78(3) . . ?
S1 Cu1 Cu2 122.61(3) . . ?
Cl3 Cu1 Cu2 118.04(3) . . ?
S1D Cu1 Cu2 57.79(2) . . ?
S1F Cu1 Cu2 54.99(2) . . ?
S1B Cu2 Cl4 119.04(3) . . ?
S1B Cu2 S1F 119.68(4) . . ?
Cl4 Cu2 S1F 96.00(3) . . ?
S1B Cu2 S1D 100.23(3) . . ?
Cl4 Cu2 S1D 110.98(3) . . ?
S1F Cu2 S1D 111.36(3) . . ?
S1B Cu2 Cu1 126.31(3) . . ?
Cl4 Cu2 Cu1 114.43(3) . . ?
S1F Cu2 Cu1 56.89(2) . . ?
S1D Cu2 Cu1 54.46(2) . . ?
C1 S1 Cu1 107.50(12) . . ?
C2 N1 C1 118.5(3) . . ?
C2 N1 H1 115.5 . . ?
C1 N1 H1 117.9 . . ?
C1 N2 C11 121.9(3) . . ?
C1 N2 C9 123.1(3) . . ?
C11 N2 C9 115.0(3) . . ?
N2 C1 N1 117.0(3) . . ?
N2 C1 S1 124.7(3) . . ?
N1 C1 S1 118.4(2) . . ?
O1 C2 N1 123.9(3) . . ?
O1 C2 C3 121.6(3) . . ?
N1 C2 C3 114.5(3) . . ?
C8 C3 C4 117.6(3) . . ?
C8 C3 C2 124.8(3) . . ?
C4 C3 C2 117.6(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 Cl1 118.0(3) . . ?
C7 C6 Cl1 120.0(3) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C3 122.3(3) . . ?
C7 C8 Cl2 118.7(3) . . ?
C3 C8 Cl2 119.1(3) . . ?
N2 C9 C10 110.5(3) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 110.8(3) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1B S1B Cu2 109.80(12) . . ?
C2B N1B C1B 120.7(3) . . ?
C2B N1B H1B 116.5 . . ?
C1B N1B H1B 116.1 . . ?
C1B N2B C11B 120.6(3) . . ?
C1B N2B C9B 123.1(3) . . ?
C11B N2B C9B 116.2(3) . . ?
N2B C1B N1B 118.5(3) . . ?
N2B C1B S1B 122.8(2) . . ?
N1B C1B S1B 118.6(2) . . ?
O1B C2B N1B 124.2(3) . . ?
O1B C2B C3B 121.1(3) . . ?
N1B C2B C3B 114.6(3) . . ?
C4B C3B C8B 118.6(3) . . ?
C4B C3B C2B 118.6(3) . . ?
C8B C3B C2B 122.2(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C6B C5B C4B 119.3(3) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C7B 121.2(3) . . ?
C5B C6B Cl1B 119.1(3) . . ?
C7B C6B Cl1B 119.7(3) . . ?
C8B C7B C6B 118.4(3) . . ?
C8B C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
C7B C8B C3B 121.4(3) . . ?
C7B C8B Cl2B 118.6(3) . . ?
C3B C8B Cl2B 120.0(3) . . ?
N2B C9B C10B 112.5(3) . . ?
N2B C9B H9BA 109.1 . . ?
C10B C9B H9BA 109.1 . . ?
N2B C9B H9BB 109.1 . . ?
C10B C9B H9BB 109.1 . . ?
H9BA C9B H9BB 107.8 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C11B C12B 115.1(3) . . ?
N2B C11B H11C 108.5 . . ?
C12B C11B H11C 108.5 . . ?
N2B C11B H11D 108.5 . . ?
C12B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C1D S1D Cu1 112.56(12) . . ?
C1D S1D Cu2 110.03(11) . . ?
Cu1 S1D Cu2 67.75(3) . . ?
C2D N1D C1D 123.6(3) . . ?
C2D N1D H1D 115.4 . . ?
C1D N1D H1D 118.5 . . ?
C1D N2D C11D 120.8(3) . . ?
C1D N2D C9D 123.3(3) . . ?
C11D N2D C9D 115.8(3) . . ?
N2D C1D N1D 117.7(3) . . ?
N2D C1D S1D 123.2(2) . . ?
N1D C1D S1D 119.1(2) . . ?
O1D C2D N1D 122.7(3) . . ?
O1D C2D C3D 120.9(3) . . ?
N1D C2D C3D 116.4(3) . . ?
C4D C3D C8D 117.8(3) . . ?
C4D C3D C2D 116.7(3) . . ?
C8D C3D C2D 125.3(3) . . ?
C5D C4D C3D 121.7(3) . . ?
C5D C4D H4D 119.1 . . ?
C3D C4D H4D 119.1 . . ?
C4D C5D C6D 118.1(3) . . ?
C4D C5D H5D 120.9 . . ?
C6D C5D H5D 120.9 . . ?
C7D C6D C5D 122.1(3) . . ?
C7D C6D Cl1D 118.8(3) . . ?
C5D C6D Cl1D 119.1(3) . . ?
C8D C7D C6D 118.3(3) . . ?
C8D C7D H7D 120.8 . . ?
C6D C7D H7D 120.8 . . ?
C7D C8D C3D 121.9(3) . . ?
C7D C8D Cl2D 117.0(2) . . ?
C3D C8D Cl2D 120.9(3) . . ?
N2D C9D C10D 111.3(3) . . ?
N2D C9D H9DA 109.4 . . ?
C10D C9D H9DA 109.4 . . ?
N2D C9D H9DB 109.4 . . ?
C10D C9D H9DB 109.4 . . ?
H9DA C9D H9DB 108.0 . . ?
C9D C10D H10G 109.5 . . ?
C9D C10D H10H 109.5 . . ?
H10G C10D H10H 109.5 . . ?
C9D C10D H10I 109.5 . . ?
H10G C10D H10I 109.5 . . ?
H10H C10D H10I 109.5 . . ?
N2D C11D C12D 111.4(3) . . ?
N2D C11D H11E 109.4 . . ?
C12D C11D H11E 109.4 . . ?
N2D C11D H11F 109.4 . . ?
C12D C11D H11F 109.4 . . ?
H11E C11D H11F 108.0 . . ?
C11D C12D H12G 109.5 . . ?
C11D C12D H12H 109.5 . . ?
H12G C12D H12H 109.5 . . ?
C11D C12D H12I 109.5 . . ?
H12G C12D H12I 109.5 . . ?
H12H C12D H12I 109.5 . . ?
C1F S1F Cu2 116.52(12) . . ?
C1F S1F Cu1 108.93(11) . . ?
Cu2 S1F Cu1 68.11(3) . . ?
C2F N1F C1F 122.0(3) . . ?
C2F N1F H1F 115.7 . . ?
C1F N1F H1F 115.4 . . ?
C1F N2F C11F 120.8(3) . . ?
C1F N2F C9F 122.6(3) . . ?
C11F N2F C9F 116.4(3) . . ?
N2F C1F N1F 117.8(3) . . ?
N2F C1F S1F 122.9(2) . . ?
N1F C1F S1F 119.3(2) . . ?
O1F C2F N1F 122.9(3) . . ?
O1F C2F C3F 120.5(3) . . ?
N1F C2F C3F 116.5(3) . . ?
C8F C3F C4F 117.8(3) . . ?
C8F C3F C2F 125.0(3) . . ?
C4F C3F C2F 117.1(3) . . ?
C5F C4F C3F 121.8(3) . . ?
C5F C4F H4F 119.1 . . ?
C3F C4F H4F 119.1 . . ?
C4F C5F C6F 118.3(3) . . ?
C4F C5F H5F 120.8 . . ?
C6F C5F H5F 120.8 . . ?
C7F C6F C5F 122.1(3) . . ?
C7F C6F Cl1F 119.6(3) . . ?
C5F C6F Cl1F 118.3(3) . . ?
C6F C7F C8F 118.6(3) . . ?
C6F C7F H7F 120.7 . . ?
C8F C7F H7F 120.7 . . ?
C7F C8F C3F 121.3(3) . . ?
C7F C8F Cl2F 118.2(3) . . ?
C3F C8F Cl2F 120.4(3) . . ?
N2F C9F C10F 112.1(3) . . ?
N2F C9F H9FA 109.2 . . ?
C10F C9F H9FA 109.2 . . ?
N2F C9F H9FB 109.2 . . ?
C10F C9F H9FB 109.2 . . ?
H9FA C9F H9FB 107.9 . . ?
C9F C10F H10J 109.5 . . ?
C9F C10F H10K 109.5 . . ?
H10J C10F H10K 109.5 . . ?
C9F C10F H10L 109.5 . . ?
H10J C10F H10L 109.5 . . ?
H10K C10F H10L 109.5 . . ?
N2F C11F C12F 111.1(3) . . ?
N2F C11F H11G 109.4 . . ?
C12F C11F H11G 109.4 . . ?
N2F C11F H11H 109.4 . . ?
C12F C11F H11H 109.4 . . ?
H11G C11F H11H 108.0 . . ?
C11F C12F H12J 109.5 . . ?
C11F C12F H12K 109.5 . . ?
H12J C12F H12K 109.5 . . ?
C11F C12F H12L 109.5 . . ?
H12J C12F H12L 109.5 . . ?
H12K C12F H12L 109.5 . . ?



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


















































































































































































S1 Cu1 Cu2 S1B 178.60(4) . . . . ?
Cl3 Cu1 Cu2 S1B -7.03(5) . . . . ?
S1D Cu1 Cu2 S1B 75.28(4) . . . . ?
S1F Cu1 Cu2 S1B -104.73(4) . . . . ?
S1 Cu1 Cu2 Cl4 4.18(5) . . . . ?
Cl3 Cu1 Cu2 Cl4 178.56(3) . . . . ?
S1D Cu1 Cu2 Cl4 -99.14(4) . . . . ?
S1F Cu1 Cu2 Cl4 80.85(4) . . . . ?
S1 Cu1 Cu2 S1F -76.67(4) . . . . ?
Cl3 Cu1 Cu2 S1F 97.71(4) . . . . ?
S1D Cu1 Cu2 S1F -179.98(4) . . . . ?
S1 Cu1 Cu2 S1D 103.32(4) . . . . ?
Cl3 Cu1 Cu2 S1D -82.31(4) . . . . ?
S1F Cu1 Cu2 S1D 179.98(4) . . . . ?
Cl3 Cu1 S1 C1 3.37(13) . . . . ?
S1D Cu1 S1 C1 -114.99(12) . . . . ?
S1F Cu1 S1 C1 123.96(12) . . . . ?
Cu2 Cu1 S1 C1 177.68(12) . . . . ?
C11 N2 C1 N1 175.9(3) . . . . ?
C9 N2 C1 N1 -4.2(5) . . . . ?
C11 N2 C1 S1 -3.2(5) . . . . ?
C9 N2 C1 S1 176.6(2) . . . . ?
C2 N1 C1 N2 -78.0(4) . . . . ?
C2 N1 C1 S1 101.3(3) . . . . ?
Cu1 S1 C1 N2 -153.9(3) . . . . ?
Cu1 S1 C1 N1 26.9(3) . . . . ?
C1 N1 C2 O1 12.5(5) . . . . ?
C1 N1 C2 C3 -165.9(3) . . . . ?
O1 C2 C3 C8 108.0(4) . . . . ?
N1 C2 C3 C8 -73.6(4) . . . . ?
O1 C2 C3 C4 -69.6(4) . . . . ?
N1 C2 C3 C4 108.8(4) . . . . ?
C8 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C5 177.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C6 Cl1 179.6(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
Cl1 C6 C7 C8 -179.5(3) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C6 C7 C8 Cl2 -179.0(3) . . . . ?
C4 C3 C8 C7 -0.1(5) . . . . ?
C2 C3 C8 C7 -177.6(3) . . . . ?
C4 C3 C8 Cl2 178.9(3) . . . . ?
C2 C3 C8 Cl2 1.3(5) . . . . ?
C1 N2 C9 C10 -84.6(4) . . . . ?
C11 N2 C9 C10 95.3(3) . . . . ?
C1 N2 C11 C12 -92.8(4) . . . . ?
C9 N2 C11 C12 87.3(4) . . . . ?
Cl4 Cu2 S1B C1B -2.49(13) . . . . ?
S1F Cu2 S1B C1B 114.51(12) . . . . ?
S1D Cu2 S1B C1B -123.57(12) . . . . ?
Cu1 Cu2 S1B C1B -176.68(12) . . . . ?
C11B N2B C1B N1B -161.0(3) . . . . ?
C9B N2B C1B N1B 15.0(5) . . . . ?
C11B N2B C1B S1B 17.2(4) . . . . ?
C9B N2B C1B S1B -166.9(2) . . . . ?
C2B N1B C1B N2B 58.6(4) . . . . ?
C2B N1B C1B S1B -119.6(3) . . . . ?
Cu2 S1B C1B N2B 162.3(2) . . . . ?
Cu2 S1B C1B N1B -19.5(3) . . . . ?
C1B N1B C2B O1B -20.1(5) . . . . ?
C1B N1B C2B C3B 155.9(3) . . . . ?
O1B C2B C3B C4B 105.1(4) . . . . ?
N1B C2B C3B C4B -71.0(4) . . . . ?
O1B C2B C3B C8B -66.0(5) . . . . ?
N1B C2B C3B C8B 117.9(3) . . . . ?
C8B C3B C4B C5B 1.9(5) . . . . ?
C2B C3B C4B C5B -169.5(3) . . . . ?
C3B C4B C5B C6B -3.4(5) . . . . ?
C4B C5B C6B C7B 1.3(5) . . . . ?
C4B C5B C6B Cl1B -178.3(3) . . . . ?
C5B C6B C7B C8B 2.3(5) . . . . ?
Cl1B C6B C7B C8B -178.1(2) . . . . ?
C6B C7B C8B C3B -3.9(5) . . . . ?
C6B C7B C8B Cl2B 176.5(3) . . . . ?
C4B C3B C8B C7B 1.8(5) . . . . ?
C2B C3B C8B C7B 172.9(3) . . . . ?
C4B C3B C8B Cl2B -178.6(3) . . . . ?
C2B C3B C8B Cl2B -7.5(5) . . . . ?
C1B N2B C9B C10B 129.1(3) . . . . ?
C11B N2B C9B C10B -54.8(4) . . . . ?
C1B N2B C11B C12B -85.9(4) . . . . ?
C9B N2B C11B C12B 97.9(4) . . . . ?
S1 Cu1 S1D C1D -9.93(12) . . . . ?
Cl3 Cu1 S1D C1D -138.88(12) . . . . ?
S1F Cu1 S1D C1D 103.33(12) . . . . ?
Cu2 Cu1 S1D C1D 103.34(12) . . . . ?
S1 Cu1 S1D Cu2 -113.27(3) . . . . ?
Cl3 Cu1 S1D Cu2 117.78(3) . . . . ?
S1F Cu1 S1D Cu2 -0.01(3) . . . . ?
S1B Cu2 S1D C1D 125.38(12) . . . . ?
Cl4 Cu2 S1D C1D -1.30(12) . . . . ?
S1F Cu2 S1D C1D -106.97(12) . . . . ?
Cu1 Cu2 S1D C1D -106.99(12) . . . . ?
S1B Cu2 S1D Cu1 -127.63(3) . . . . ?
Cl4 Cu2 S1D Cu1 105.69(3) . . . . ?
S1F Cu2 S1D Cu1 0.01(3) . . . . ?
C11D N2D C1D N1D 164.4(3) . . . . ?
C9D N2D C1D N1D -16.2(4) . . . . ?
C11D N2D C1D S1D -17.9(4) . . . . ?
C9D N2D C1D S1D 161.6(3) . . . . ?
C2D N1D C1D N2D -52.4(4) . . . . ?
C2D N1D C1D S1D 129.8(3) . . . . ?
Cu1 S1D C1D N2D 136.4(2) . . . . ?
Cu2 S1D C1D N2D -150.1(2) . . . . ?
Cu1 S1D C1D N1D -45.8(3) . . . . ?
Cu2 S1D C1D N1D 27.6(3) . . . . ?
C1D N1D C2D O1D -1.1(5) . . . . ?
C1D N1D C2D C3D 179.3(3) . . . . ?
O1D C2D C3D C4D -46.7(4) . . . . ?
N1D C2D C3D C4D 132.9(3) . . . . ?
O1D C2D C3D C8D 128.0(4) . . . . ?
N1D C2D C3D C8D -52.3(4) . . . . ?
C8D C3D C4D C5D 1.3(5) . . . . ?
C2D C3D C4D C5D 176.5(3) . . . . ?
C3D C4D C5D C6D -0.8(5) . . . . ?
C4D C5D C6D C7D 0.1(5) . . . . ?
C4D C5D C6D Cl1D -178.4(2) . . . . ?
C5D C6D C7D C8D 0.1(5) . . . . ?
Cl1D C6D C7D C8D 178.6(3) . . . . ?
C6D C7D C8D C3D 0.4(5) . . . . ?
C6D C7D C8D Cl2D -175.1(3) . . . . ?
C4D C3D C8D C7D -1.1(5) . . . . ?
C2D C3D C8D C7D -175.8(3) . . . . ?
C4D C3D C8D Cl2D 174.3(2) . . . . ?
C2D C3D C8D Cl2D -0.4(5) . . . . ?
C1D N2D C9D C10D -123.3(3) . . . . ?
C11D N2D C9D C10D 56.2(4) . . . . ?
C1D N2D C11D C12D -130.3(3) . . . . ?
C9D N2D C11D C12D 50.2(4) . . . . ?
S1B Cu2 S1F C1F 15.27(13) . . . . ?
Cl4 Cu2 S1F C1F 143.70(12) . . . . ?
S1D Cu2 S1F C1F -100.98(13) . . . . ?
Cu1 Cu2 S1F C1F -100.97(12) . . . . ?
S1B Cu2 S1F Cu1 116.24(4) . . . . ?
Cl4 Cu2 S1F Cu1 -115.33(3) . . . . ?
S1D Cu2 S1F Cu1 -0.01(3) . . . . ?
S1 Cu1 S1F C1F -124.23(12) . . . . ?
Cl3 Cu1 S1F C1F 1.84(13) . . . . ?
S1D Cu1 S1F C1F 111.79(12) . . . . ?
Cu2 Cu1 S1F C1F 111.77(12) . . . . ?
S1 Cu1 S1F Cu2 124.00(3) . . . . ?
Cl3 Cu1 S1F Cu2 -109.94(3) . . . . ?
S1D Cu1 S1F Cu2 0.01(3) . . . . ?
C11F N2F C1F N1F -162.5(3) . . . . ?
C9F N2F C1F N1F 14.1(4) . . . . ?
C11F N2F C1F S1F 17.7(4) . . . . ?
C9F N2F C1F S1F -165.6(3) . . . . ?
C2F N1F C1F N2F 59.3(4) . . . . ?
C2F N1F C1F S1F -120.9(3) . . . . ?
Cu2 S1F C1F N2F -140.9(2) . . . . ?
Cu1 S1F C1F N2F 144.7(2) . . . . ?
Cu2 S1F C1F N1F 39.4(3) . . . . ?
Cu1 S1F C1F N1F -35.0(3) . . . . ?
C1F N1F C2F O1F -8.8(5) . . . . ?
C1F N1F C2F C3F 168.7(3) . . . . ?
O1F C2F C3F C8F -124.0(4) . . . . ?
N1F C2F C3F C8F 58.5(4) . . . . ?
O1F C2F C3F C4F 52.4(4) . . . . ?
N1F C2F C3F C4F -125.1(3) . . . . ?
C8F C3F C4F C5F -2.5(5) . . . . ?
C2F C3F C4F C5F -179.1(3) . . . . ?
C3F C4F C5F C6F 0.7(5) . . . . ?
C4F C5F C6F C7F 1.4(5) . . . . ?
C4F C5F C6F Cl1F -177.9(3) . . . . ?
C5F C6F C7F C8F -1.7(5) . . . . ?
Cl1F C6F C7F C8F 177.7(3) . . . . ?
C6F C7F C8F C3F -0.2(5) . . . . ?
C6F C7F C8F Cl2F 176.1(3) . . . . ?
C4F C3F C8F C7F 2.2(5) . . . . ?
C2F C3F C8F C7F 178.5(3) . . . . ?
C4F C3F C8F Cl2F -174.0(3) . . . . ?
C2F C3F C8F Cl2F 2.4(5) . . . . ?
C1F N2F C9F C10F 133.3(3) . . . . ?
C11F N2F C9F C10F -49.9(4) . . . . ?
C1F N2F C11F C12F 116.3(4) . . . . ?
C9F N2F C11F C12F -60.6(4) . . . . ?



_diffrn_measured_fraction_theta_max 0.946

_diffrn_reflns_theta_full        60.00

_diffrn_measured_fraction_theta_full 0.946

_refine_diff_density_max         0.773

_refine_diff_density_min         -0.752

_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_temp
_database_code_depnum_ccdc_archive 'CCDC 980487'
_audit_update_record             
;
2014-01-08 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

 ? 

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C24 H26 Cl4 Cu N4 O2 S2'

_chemical_formula_weight         671.95



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source














C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.5233(6)

_cell_length_b                   13.2721(9)

_cell_length_c                   13.6992(9)

_cell_angle_alpha                70.310(4)

_cell_angle_beta                 82.388(4)

_cell_angle_gamma                74.666(4)

_cell_volume                     1405.52(17)

_cell_formula_units_Z            2

_cell_measurement_temperature    110(2)

_cell_measurement_reflns_used    3879

_cell_measurement_theta_min      3.43

_cell_measurement_theta_max      62.73



_exptl_crystal_description       block

_exptl_crystal_colour            green

_exptl_crystal_size_max          0.12

_exptl_crystal_size_mid          0.08

_exptl_crystal_size_min          0.01

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.588

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             686

_exptl_absorpt_coefficient_mu    6.239

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.5214

_exptl_absorpt_correction_T_max  0.9402

_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'



_exptl_special_details           
; 

 ? 

;



_diffrn_ambient_temperature      110(2)

_diffrn_radiation_wavelength     1.54178

_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            27960

_diffrn_reflns_av_R_equivalents  0.0695

_diffrn_reflns_av_sigmaI/netI    0.0367

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         3.43

_diffrn_reflns_theta_max         60.00

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_decay_%        0

_reflns_number_total             4077

_reflns_number_gt                3658

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'

_computing_cell_refinement       
; 

  CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003) 

;

_computing_data_reduction        'Bruker APEX2'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    Olex2

_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)+(0.0683P)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     SHELXL

_refine_ls_extinction_coef       0.0148(5)

_refine_ls_extinction_expression 
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         4077

_refine_ls_number_parameters     339

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0419

_refine_ls_R_factor_gt           0.0393

_refine_ls_wR_factor_ref         0.1023

_refine_ls_wR_factor_gt          0.1011

_refine_ls_goodness_of_fit_ref   1.132

_refine_ls_restrained_S_all      1.132

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group































































Cu1 Cu 0.84400(4) 0.78141(3) 0.82996(3) 0.01303(17) Uani 1 1 d . . .
Cl1 Cl 1.02757(10) 0.59136(5) 0.56504(5) 0.0268(2) Uani 1 1 d . . .
Cl2 Cl 1.44166(9) 0.19617(6) 0.71438(6) 0.0327(2) Uani 1 1 d . . .
Cl3 Cl 1.42938(8) 1.12956(6) 0.33889(5) 0.0269(2) Uani 1 1 d . . .
Cl4 Cl 1.13352(8) 0.81270(5) 0.55999(5) 0.0202(2) Uani 1 1 d . . .
S1 S 0.64419(8) 0.69593(5) 0.91558(5) 0.01483(19) Uani 1 1 d . . .
S2 S 0.73080(9) 0.91918(6) 0.89413(6) 0.0237(2) Uani 1 1 d . . .
O1 O 0.9648(2) 0.65438(15) 0.78930(15) 0.0213(5) Uani 1 1 d . . .
O2 O 1.0115(2) 0.85181(14) 0.75053(14) 0.0187(4) Uani 1 1 d . . .
N1 N 0.7733(3) 0.55049(17) 0.80708(17) 0.0141(5) Uani 1 1 d . . .
N2 N 0.4981(3) 0.60902(17) 0.81539(17) 0.0147(5) Uani 1 1 d . . .
N3 N 0.9455(3) 1.03157(17) 0.75892(17) 0.0139(5) Uani 1 1 d . . .
N4 N 0.7967(3) 1.10813(17) 0.87541(17) 0.0160(5) Uani 1 1 d . . .
C1 C 0.9193(3) 0.5700(2) 0.79166(19) 0.0136(6) Uani 1 1 d . . .
C2 C 0.6403(3) 0.6156(2) 0.83880(19) 0.0138(6) Uani 1 1 d . . .
C3 C 1.0508(3) 0.4787(2) 0.7704(2) 0.0137(6) Uani 1 1 d . . .
C4 C 1.1098(3) 0.4802(2) 0.6699(2) 0.0153(6) Uani 1 1 d . . .
C5 C 1.2295(3) 0.3952(2) 0.6510(2) 0.0202(6) Uani 1 1 d . . .
H5 H 1.2679 0.3975 0.5821 0.024 Uiso 1 1 calc R . .
C6 C 1.2924(3) 0.3060(2) 0.7355(2) 0.0187(6) Uani 1 1 d . . .
C7 C 1.2387(3) 0.3018(2) 0.8356(2) 0.0190(6) Uani 1 1 d . . .
H7 H 1.2837 0.2405 0.8924 0.023 Uiso 1 1 calc R . .
C8 C 1.1183(3) 0.3880(2) 0.8524(2) 0.0164(6) Uani 1 1 d . . .
H8 H 1.0808 0.3854 0.9215 0.020 Uiso 1 1 calc R . .
C9 C 0.4902(3) 0.5312(2) 0.7614(2) 0.0225(6) Uani 1 1 d . . .
H9A H 0.3814 0.5145 0.7758 0.027 Uiso 1 1 calc R . .
H9B H 0.5722 0.4615 0.7891 0.027 Uiso 1 1 calc R . .
C10 C 0.5209(4) 0.5766(3) 0.6449(2) 0.0305(7) Uani 1 1 d . . .
H10A H 0.5077 0.5245 0.6120 0.046 Uiso 1 1 calc R . .
H10B H 0.6320 0.5875 0.6299 0.046 Uiso 1 1 calc R . .
H10C H 0.4429 0.6472 0.6175 0.046 Uiso 1 1 calc R . .
C11 C 0.3414(3) 0.6789(2) 0.8374(2) 0.0163(6) Uani 1 1 d . . .
H11A H 0.2656 0.6926 0.7830 0.020 Uiso 1 1 calc R . .
H11B H 0.3584 0.7508 0.8345 0.020 Uiso 1 1 calc R . .
C12 C 0.2643(3) 0.6275(2) 0.9427(2) 0.0216(6) Uani 1 1 d . . .
H12A H 0.2498 0.5554 0.9468 0.032 Uiso 1 1 calc R . .
H12B H 0.1582 0.6755 0.9522 0.032 Uiso 1 1 calc R . .
H12C H 0.3353 0.6186 0.9973 0.032 Uiso 1 1 calc R . .
C13 C 1.0195(3) 0.9516(2) 0.7199(2) 0.0145(6) Uani 1 1 d . . .
C14 C 0.8350(3) 1.0230(2) 0.8385(2) 0.0146(6) Uani 1 1 d . . .
C15 C 1.1314(3) 0.9871(2) 0.62720(19) 0.0137(6) Uani 1 1 d . . .
C16 C 1.1831(3) 1.0840(2) 0.6110(2) 0.0170(6) Uani 1 1 d . . .
H16 H 1.1518 1.1212 0.6613 0.020 Uiso 1 1 calc R . .
C17 C 1.2772(3) 1.1269(2) 0.5251(2) 0.0189(6) Uani 1 1 d . . .
H17 H 1.3130 1.1914 0.5171 0.023 Uiso 1 1 calc R . .
C18 C 1.3184(3) 1.0741(2) 0.4512(2) 0.0195(6) Uani 1 1 d . . .
C19 C 1.2744(3) 0.9774(2) 0.4633(2) 0.0185(6) Uani 1 1 d . . .
H19 H 1.3061 0.9413 0.4121 0.022 Uiso 1 1 calc R . .
C20 C 1.1822(3) 0.9338(2) 0.5524(2) 0.0141(6) Uani 1 1 d . . .
C21 C 0.8804(4) 1.1989(2) 0.8329(2) 0.0230(7) Uani 1 1 d . . .
H21A H 0.9977 1.1678 0.8210 0.028 Uiso 1 1 calc R . .
H21B H 0.8705 1.2374 0.8848 0.028 Uiso 1 1 calc R . .
C22 C 0.8127(4) 1.2818(2) 0.7319(3) 0.0310(8) Uani 1 1 d . . .
H22A H 0.8348 1.2464 0.6776 0.047 Uiso 1 1 calc R . .
H22B H 0.8648 1.3439 0.7113 0.047 Uiso 1 1 calc R . .
H22C H 0.6948 1.3085 0.7416 0.047 Uiso 1 1 calc R . .
C23 C 0.6713(3) 1.1179(2) 0.9589(2) 0.0189(6) Uani 1 1 d . . .
H23A H 0.5858 1.0813 0.9555 0.023 Uiso 1 1 calc R . .
H23B H 0.6197 1.1967 0.9484 0.023 Uiso 1 1 calc R . .
C24 C 0.7429(4) 1.0660(3) 1.0657(2) 0.0290(7) Uani 1 1 d . . .
H24A H 0.8269 1.1025 1.0695 0.044 Uiso 1 1 calc R . .
H24B H 0.7915 0.9875 1.0771 0.044 Uiso 1 1 calc R . .
H24C H 0.6565 1.0746 1.1191 0.044 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


































































Cu1 O2 1.9246(18) . ?
Cu1 O1 1.9431(18) . ?
Cu1 S2 2.2299(8) . ?
Cu1 S1 2.2714(7) . ?
Cl1 C4 1.739(3) . ?
Cl2 C6 1.742(3) . ?
Cl3 C18 1.739(3) . ?
Cl4 C20 1.731(3) . ?
S1 C2 1.740(3) . ?
S2 C14 1.740(3) . ?
O1 C1 1.267(3) . ?
O2 C13 1.265(3) . ?
N1 C1 1.313(3) . ?
N1 C2 1.351(3) . ?
N2 C2 1.325(3) . ?
N2 C11 1.470(3) . ?
N2 C9 1.478(3) . ?
N3 C13 1.323(4) . ?
N3 C14 1.338(4) . ?
N4 C14 1.337(4) . ?
N4 C23 1.473(3) . ?
N4 C21 1.474(3) . ?
C1 C3 1.498(4) . ?
C3 C8 1.391(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.503(4) . ?
C15 C20 1.395(4) . ?
C15 C16 1.406(4) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C19 C20 1.397(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.520(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.524(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag


















































































































O2 Cu1 O1 85.28(8) . . ?
O2 Cu1 S2 93.50(6) . . ?
O1 Cu1 S2 171.86(6) . . ?
O2 Cu1 S1 176.72(6) . . ?
O1 Cu1 S1 92.75(6) . . ?
S2 Cu1 S1 88.82(3) . . ?
C2 S1 Cu1 100.72(9) . . ?
C14 S2 Cu1 108.15(9) . . ?
C1 O1 Cu1 129.40(17) . . ?
C13 O2 Cu1 131.13(17) . . ?
C1 N1 C2 124.0(2) . . ?
C2 N2 C11 123.5(2) . . ?
C2 N2 C9 120.6(2) . . ?
C11 N2 C9 115.9(2) . . ?
C13 N3 C14 125.3(2) . . ?
C14 N4 C23 123.3(2) . . ?
C14 N4 C21 120.5(2) . . ?
C23 N4 C21 116.2(2) . . ?
O1 C1 N1 130.3(2) . . ?
O1 C1 C3 115.7(2) . . ?
N1 C1 C3 114.0(2) . . ?
N2 C2 N1 115.9(2) . . ?
N2 C2 S1 119.3(2) . . ?
N1 C2 S1 124.6(2) . . ?
C8 C3 C4 117.7(2) . . ?
C8 C3 C1 119.9(2) . . ?
C4 C3 C1 122.4(2) . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 Cl1 118.7(2) . . ?
C3 C4 Cl1 119.2(2) . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 Cl2 119.0(2) . . ?
C5 C6 Cl2 119.4(2) . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
N2 C9 C10 112.3(2) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 112.7(2) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N3 129.5(2) . . ?
O2 C13 C15 117.2(2) . . ?
N3 C13 C15 113.3(2) . . ?
N4 C14 N3 114.6(2) . . ?
N4 C14 S2 117.2(2) . . ?
N3 C14 S2 128.1(2) . . ?
C20 C15 C16 117.0(2) . . ?
C20 C15 C13 124.6(2) . . ?
C16 C15 C13 118.3(2) . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 Cl3 119.5(2) . . ?
C19 C18 Cl3 118.5(2) . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 121.3(3) . . ?
C15 C20 Cl4 123.7(2) . . ?
C19 C20 Cl4 115.0(2) . . ?
N4 C21 C22 113.1(2) . . ?
N4 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 111.7(2) . . ?
N4 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?



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














































































O2 Cu1 S1 C2 19.3(10) . . . . ?
O1 Cu1 S1 C2 -33.70(11) . . . . ?
S2 Cu1 S1 C2 154.29(9) . . . . ?
O2 Cu1 S2 C14 3.40(11) . . . . ?
O1 Cu1 S2 C14 84.5(4) . . . . ?
S1 Cu1 S2 C14 -174.28(10) . . . . ?
O2 Cu1 O1 C1 -163.1(2) . . . . ?
S2 Cu1 O1 C1 115.2(4) . . . . ?
S1 Cu1 O1 C1 14.2(2) . . . . ?
O1 Cu1 O2 C13 167.9(2) . . . . ?
S2 Cu1 O2 C13 -20.2(2) . . . . ?
S1 Cu1 O2 C13 114.7(9) . . . . ?
Cu1 O1 C1 N1 11.4(4) . . . . ?
Cu1 O1 C1 C3 -170.76(16) . . . . ?
C2 N1 C1 O1 -9.8(4) . . . . ?
C2 N1 C1 C3 172.3(2) . . . . ?
C11 N2 C2 N1 -175.8(2) . . . . ?
C9 N2 C2 N1 2.2(3) . . . . ?
C11 N2 C2 S1 9.5(3) . . . . ?
C9 N2 C2 S1 -172.5(2) . . . . ?
C1 N1 C2 N2 156.5(2) . . . . ?
C1 N1 C2 S1 -29.1(3) . . . . ?
Cu1 S1 C2 N2 -137.04(18) . . . . ?
Cu1 S1 C2 N1 48.7(2) . . . . ?
O1 C1 C3 C8 100.0(3) . . . . ?
N1 C1 C3 C8 -81.8(3) . . . . ?
O1 C1 C3 C4 -80.1(3) . . . . ?
N1 C1 C3 C4 98.2(3) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?
C1 C3 C4 C5 -179.3(2) . . . . ?
C8 C3 C4 Cl1 179.46(19) . . . . ?
C1 C3 C4 Cl1 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
Cl1 C4 C5 C6 -179.0(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C6 Cl2 179.0(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
Cl2 C6 C7 C8 -178.9(2) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C4 C3 C8 C7 -0.5(4) . . . . ?
C1 C3 C8 C7 179.4(2) . . . . ?
C2 N2 C9 C10 -82.1(3) . . . . ?
C11 N2 C9 C10 96.0(3) . . . . ?
C2 N2 C11 C12 -90.9(3) . . . . ?
C9 N2 C11 C12 91.0(3) . . . . ?
Cu1 O2 C13 N3 25.0(4) . . . . ?
Cu1 O2 C13 C15 -156.64(18) . . . . ?
C14 N3 C13 O2 -4.6(4) . . . . ?
C14 N3 C13 C15 177.1(2) . . . . ?
C23 N4 C14 N3 176.5(2) . . . . ?
C21 N4 C14 N3 -3.4(4) . . . . ?
C23 N4 C14 S2 -0.6(3) . . . . ?
C21 N4 C14 S2 179.50(19) . . . . ?
C13 N3 C14 N4 169.5(2) . . . . ?
C13 N3 C14 S2 -13.7(4) . . . . ?
Cu1 S2 C14 N4 -172.97(18) . . . . ?
Cu1 S2 C14 N3 10.4(3) . . . . ?
O2 C13 C15 C20 23.1(4) . . . . ?
N3 C13 C15 C20 -158.3(2) . . . . ?
O2 C13 C15 C16 -160.2(2) . . . . ?
N3 C13 C15 C16 18.4(3) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
C13 C15 C16 C17 -175.9(2) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 C19 -3.0(4) . . . . ?
C16 C17 C18 Cl3 177.1(2) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
Cl3 C18 C19 C20 -178.63(19) . . . . ?
C16 C15 C20 C19 -2.7(4) . . . . ?
C13 C15 C20 C19 174.1(2) . . . . ?
C16 C15 C20 Cl4 178.97(19) . . . . ?
C13 C15 C20 Cl4 -4.3(4) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C18 C19 C20 Cl4 180.0(2) . . . . ?
C14 N4 C21 C22 80.7(3) . . . . ?
C23 N4 C21 C22 -99.2(3) . . . . ?
C14 N4 C23 C24 90.3(3) . . . . ?
C21 N4 C23 C24 -89.8(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.978

_diffrn_reflns_theta_full        60.00

_diffrn_measured_fraction_theta_full 0.978

_refine_diff_density_max         0.515

_refine_diff_density_min         -0.650

_refine_diff_density_rms         0.147

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

data_cu1d5
_database_code_depnum_ccdc_archive 'CCDC 980488'
_audit_update_record             
;
2014-01-08 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;



# SQUEEZE RESULTS (APPEND TO CIF)

# Note: Data are Listed for all Voids in the P1 Unit Cell

# i.e. Centre of Gravity, Solvent Accessible Volume,

# Recovered number of Electrons in the Void and

# Details about the Squeezed Material

loop_

_platon_squeeze_void_nr

_platon_squeeze_void_average_x

_platon_squeeze_void_average_y

_platon_squeeze_void_average_z

_platon_squeeze_void_volume

_platon_squeeze_void_count_electrons

_platon_squeeze_void_content






1 0.000 0.000 0.000 40 3 ' '
2 0.000 0.000 0.500 46 7 ' '
3 0.333 0.667 0.167 44 7 ' '
4 0.333 0.667 0.667 38 3 ' '
5 0.667 0.333 0.833 44 7 ' '
6 0.667 0.333 0.333 38 3 ' '

_platon_squeeze_details          
;



 Platon showed the presence of solvent occupied voids and was 

 subsequently squeezed out; due to probable presence of disordered 

 and partially occupied solvents which could not be identified.

 

;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

 ? 

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C48 H66 Cl7 Cu N6 O3 S3'

_chemical_formula_weight         1182.94



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'
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'



_symmetry_cell_setting           Rhombohedral

_symmetry_space_group_name_H-M   R-3



loop_

_symmetry_equiv_pos_as_xyz


















'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'



_cell_length_a                   13.7134(10)

_cell_length_b                   13.7134(10)

_cell_length_c                   53.180(7)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                120.00

_cell_volume                     8661.1(14)

_cell_formula_units_Z            6

_cell_measurement_temperature    110(2)

_cell_measurement_reflns_used    9897

_cell_measurement_theta_min      2.30

_cell_measurement_theta_max      28.78



_exptl_crystal_description       block

_exptl_crystal_colour            'pale green'

_exptl_crystal_size_max          0.12

_exptl_crystal_size_mid          0.09

_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.361

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             3696

_exptl_absorpt_coefficient_mu    0.854

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9044

_exptl_absorpt_correction_T_max  0.9585

_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'



_exptl_special_details           
; 

 ? 

;



_diffrn_ambient_temperature      110(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  'APEX II'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            32668

_diffrn_reflns_av_R_equivalents  0.0542

_diffrn_reflns_av_sigmaI/netI    0.0303

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_h_max       17

_diffrn_reflns_limit_k_min       -17

_diffrn_reflns_limit_k_max       17

_diffrn_reflns_limit_l_min       -69

_diffrn_reflns_limit_l_max       69

_diffrn_reflns_theta_min         2.30

_diffrn_reflns_theta_max         27.50

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_decay_%        0

_reflns_number_total             4439

_reflns_number_gt                3612

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'

_computing_cell_refinement       
; 

  APEX-II(BRUKER-NONIUS, 2003) 

;

_computing_data_reduction        APEX-II

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    Olex2

_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. 



 Elongated thermal ellipsoids on atoms C3 to C8 and Cl1 and Cl2 indicated

 possible disorder and was modeled between two positions. These atoms still

 show slightly elongated thermal ellipsoids suggesting further disorder.

 No efforts were taken to model these disordered atoms further.



 Platon showed the presence of solvent occupied voids and was 

 subsequently squeezed out; due to probable presence of disordered 

 and partially occupied solvents which could not be identified.

;



_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)+(0.0577P)²+15.1569P] 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         4439

_refine_ls_number_parameters     234

_refine_ls_number_restraints     19

_refine_ls_R_factor_all          0.0553

_refine_ls_R_factor_gt           0.0446

_refine_ls_wR_factor_ref         0.1188

_refine_ls_wR_factor_gt          0.1134

_refine_ls_goodness_of_fit_ref   1.103

_refine_ls_restrained_S_all      1.104

_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 0.3333 0.6667 0.055029(9) 0.02315(14) Uani 1 3 d S . .
S1 S 0.50902(4) 0.69788(5) 0.049254(10) 0.02360(14) Uani 1 1 d . . .
O1 O 0.40669(14) 0.35625(14) 0.06378(3) 0.0328(4) Uani 1 1 d . A .
N1 N 0.43382(15) 0.52213(15) 0.08010(3) 0.0229(4) Uani 1 1 d . A .
H1 H 0.4112 0.5515 0.0919 0.027 Uiso 1 1 calc R . .
N2 N 0.61372(15) 0.58837(15) 0.06325(3) 0.0233(4) Uani 1 1 d . . .
C1 C 0.52182(18) 0.59624(18) 0.06446(4) 0.0210(4) Uani 1 1 d . . .
C2 C 0.37988(18) 0.40622(19) 0.07844(4) 0.0250(5) Uani 1 1 d D . .
C3 C 0.2913(6) 0.3551(4) 0.09876(11) 0.0258(13) Uani 0.687(3) 1 d PD A 1
C4 C 0.1933(5) 0.2496(5) 0.09550(9) 0.0321(9) Uani 0.687(3) 1 d PD A 1
Cl1 Cl 0.15793(17) 0.18107(17) 0.06680(4) 0.0407(4) Uani 0.687(3) 1 d PD A 1
C5 C 0.1192(5) 0.1977(4) 0.11545(11) 0.0448(15) Uani 0.687(3) 1 d PD A 1
H5 H 0.0532 0.1268 0.1130 0.054 Uiso 0.687(3) 1 calc PR A 1
C6 C 0.1410(5) 0.2485(4) 0.13863(11) 0.0477(14) Uani 0.687(3) 1 d PD A 1
Cl2 Cl 0.04553(15) 0.18318(16) 0.16299(4) 0.0704(5) Uani 0.687(3) 1 d PD A 1
C7 C 0.2354(5) 0.3509(4) 0.14258(11) 0.0417(12) Uani 0.687(3) 1 d PD A 1
H7 H 0.2512 0.3857 0.1587 0.050 Uiso 0.687(3) 1 calc PR A 1
C8 C 0.3075(6) 0.4026(4) 0.12243(11) 0.0327(13) Uani 0.687(3) 1 d PD A 1
H8 H 0.3716 0.4748 0.1251 0.039 Uiso 0.687(3) 1 calc PR A 1
C3A C 0.2870(13) 0.3333(14) 0.0964(2) 0.0258(13) Uani 0.313(3) 1 d PD A 2
C4A C 0.1913(12) 0.2340(12) 0.08841(16) 0.0321(9) Uani 0.313(3) 1 d PD A 2
Cl1A Cl 0.1681(4) 0.1826(4) 0.05808(8) 0.0407(4) Uani 0.313(3) 1 d PD A 2
C5A C 0.1088(13) 0.1744(12) 0.1064(3) 0.0448(15) Uani 0.313(3) 1 d PD A 2
H5A H 0.0412 0.1076 0.1020 0.054 Uiso 0.313(3) 1 calc PR A 2
C6A C 0.1275(10) 0.2144(10) 0.1305(2) 0.0477(14) Uani 0.313(3) 1 d PD A 2
Cl2A Cl 0.0263(4) 0.1365(4) 0.15295(8) 0.0704(5) Uani 0.313(3) 1 d PD A 2
C7A C 0.2197(11) 0.3127(10) 0.1379(3) 0.0417(12) Uani 0.313(3) 1 d PD A 2
H7A H 0.2264 0.3377 0.1548 0.050 Uiso 0.313(3) 1 calc PR A 2
C8A C 0.3033(15) 0.3757(12) 0.1206(2) 0.0327(13) Uani 0.313(3) 1 d PD A 2
H8A H 0.3685 0.4445 0.1251 0.039 Uiso 0.313(3) 1 calc PR A 2
C9 C 0.64246(19) 0.5252(2) 0.08135(4) 0.0268(5) Uani 1 1 d . . .
H9A H 0.6864 0.4959 0.0727 0.032 Uiso 1 1 calc R . .
H9B H 0.5723 0.4600 0.0878 0.032 Uiso 1 1 calc R . .
C10 C 0.7112(2) 0.5991(2) 0.10359(5) 0.0386(6) Uani 1 1 d . . .
H10 H 0.7740 0.6717 0.0969 0.046 Uiso 1 1 calc R . .
C11 C 0.6374(3) 0.6249(3) 0.12087(6) 0.0569(9) Uani 1 1 d . . .
H11A H 0.6097 0.6679 0.1115 0.085 Uiso 1 1 calc R . .
H11B H 0.6819 0.6691 0.1353 0.085 Uiso 1 1 calc R . .
H11C H 0.5733 0.5542 0.1268 0.085 Uiso 1 1 calc R . .
C12 C 0.7610(2) 0.5391(3) 0.11824(6) 0.0433(7) Uani 1 1 d . . .
H12A H 0.7001 0.4696 0.1255 0.065 Uiso 1 1 calc R . .
H12B H 0.8092 0.5883 0.1317 0.065 Uiso 1 1 calc R . .
H12C H 0.8059 0.5208 0.1069 0.065 Uiso 1 1 calc R . .
C13 C 0.70450(19) 0.6574(2) 0.04515(5) 0.0296(5) Uani 1 1 d . . .
H13A H 0.7751 0.6611 0.0508 0.035 Uiso 1 1 calc R . .
H13B H 0.7170 0.7350 0.0452 0.035 Uiso 1 1 calc R . .
C14 C 0.6783(3) 0.6112(2) 0.01837(5) 0.0455(7) Uani 1 1 d . . .
H14 H 0.6156 0.6209 0.0117 0.055 Uiso 1 1 calc R . .
C15 C 0.6438(3) 0.4882(3) 0.01649(7) 0.0585(9) Uani 1 1 d . . .
H15A H 0.7037 0.4768 0.0234 0.088 Uiso 1 1 calc R . .
H15B H 0.6310 0.4648 -0.0012 0.088 Uiso 1 1 calc R . .
H15C H 0.5744 0.4431 0.0261 0.088 Uiso 1 1 calc R . .
C16 C 0.7845(3) 0.6845(3) 0.00265(7) 0.0701(12) Uani 1 1 d . . .
H16A H 0.8073 0.7641 0.0049 0.105 Uiso 1 1 calc R . .
H16B H 0.7683 0.6642 -0.0151 0.105 Uiso 1 1 calc R . .
H16C H 0.8455 0.6720 0.0082 0.105 Uiso 1 1 calc R . .
Cl3 Cl 0.3333 0.6667 0.108648(19) 0.0316(2) Uani 1 3 d S . .






_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 S1 2.2475(6) 2_665 ?
Cu1 S1 2.2475(6) 3_565 ?
Cu1 S1 2.2475(6) . ?
S1 C1 1.695(2) . ?
O1 C2 1.210(3) . ?
N1 C2 1.381(3) . ?
N1 C1 1.398(3) . ?
N1 H1 0.8800 . ?
N2 C1 1.319(3) . ?
N2 C9 1.475(3) . ?
N2 C13 1.481(3) . ?
C2 C3A 1.505(5) . ?
C2 C3 1.511(4) . ?
C3 C8 1.383(4) . ?
C3 C4 1.409(4) . ?
C4 C5 1.393(5) . ?
C4 Cl1 1.730(4) . ?
C5 C6 1.373(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(7) . ?
C6 Cl2 1.738(3) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C3A C8A 1.381(6) . ?
C3A C4A 1.404(5) . ?
C4A C5A 1.391(6) . ?
C4A Cl1A 1.725(5) . ?
C5A C6A 1.369(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.366(8) . ?
C6A Cl2A 1.734(5) . ?
C7A C8A 1.386(5) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9 C10 1.536(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.521(3) . ?
C10 C11 1.534(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.510(4) . ?
C14 C16 1.538(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?



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 S1 118.160(9) 2_665 3_565 ?
S1 Cu1 S1 118.164(9) 2_665 . ?
S1 Cu1 S1 118.164(9) 3_565 . ?
C1 S1 Cu1 108.67(8) . . ?
C2 N1 C1 124.74(19) . . ?
C2 N1 H1 117.6 . . ?
C1 N1 H1 117.6 . . ?
C1 N2 C9 124.25(18) . . ?
C1 N2 C13 120.80(18) . . ?
C9 N2 C13 114.42(17) . . ?
N2 C1 N1 118.85(19) . . ?
N2 C1 S1 122.67(16) . . ?
N1 C1 S1 118.36(15) . . ?
O1 C2 N1 123.6(2) . . ?
O1 C2 C3A 115.4(8) . . ?
N1 C2 C3A 120.8(7) . . ?
O1 C2 C3 126.8(3) . . ?
N1 C2 C3 109.4(3) . . ?
C3A C2 C3 11.4(9) . . ?
C8 C3 C4 116.2(4) . . ?
C8 C3 C2 122.0(4) . . ?
C4 C3 C2 121.4(4) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 Cl1 117.4(3) . . ?
C3 C4 Cl1 122.0(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 Cl2 119.8(4) . . ?
C5 C6 Cl2 119.4(4) . . ?
C6 C7 C8 118.2(5) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C3 C8 C7 123.8(5) . . ?
C3 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8A C3A C4A 124.6(7) . . ?
C8A C3A C2 114.0(8) . . ?
C4A C3A C2 121.4(10) . . ?
C5A C4A C3A 116.9(8) . . ?
C5A C4A Cl1A 118.2(8) . . ?
C3A C4A Cl1A 124.9(9) . . ?
C6A C5A C4A 118.3(8) . . ?
C6A C5A H5A 120.9 . . ?
C4A C5A H5A 120.9 . . ?
C7A C6A C5A 124.2(8) . . ?
C7A C6A Cl2A 118.0(10) . . ?
C5A C6A Cl2A 117.8(9) . . ?
C6A C7A C8A 119.5(11) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A H7A 120.3 . . ?
C3A C8A C7A 116.5(11) . . ?
C3A C8A H8A 121.7 . . ?
C7A C8A H8A 121.7 . . ?
N2 C9 C10 111.76(19) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C12 C10 C11 110.2(2) . . ?
C12 C10 C9 109.3(2) . . ?
C11 C10 C9 110.8(2) . . ?
C12 C10 H10 108.8 . . ?
C11 C10 H10 108.8 . . ?
C9 C10 H10 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 113.1(2) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.7(3) . . ?
C15 C14 C16 111.1(2) . . ?
C13 C14 C16 106.6(3) . . ?
C15 C14 H14 108.4 . . ?
C13 C14 H14 108.4 . . ?
C16 C14 H14 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?



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



























































S1 Cu1 S1 C1 159.60(8) 2_665 . . . ?
S1 Cu1 S1 C1 -47.04(9) 3_565 . . . ?
C9 N2 C1 N1 -14.8(3) . . . . ?
C13 N2 C1 N1 174.04(19) . . . . ?
C9 N2 C1 S1 161.27(17) . . . . ?
C13 N2 C1 S1 -9.9(3) . . . . ?
C2 N1 C1 N2 -57.3(3) . . . . ?
C2 N1 C1 S1 126.44(19) . . . . ?
Cu1 S1 C1 N2 175.84(16) . . . . ?
Cu1 S1 C1 N1 -8.09(18) . . . . ?
C1 N1 C2 O1 3.2(3) . . . . ?
C1 N1 C2 C3A 179.0(12) . . . . ?
C1 N1 C2 C3 178.9(5) . . . . ?
O1 C2 C3 C8 139.0(7) . . . . ?
N1 C2 C3 C8 -36.4(10) . . . . ?
C3A C2 C3 C8 144(8) . . . . ?
O1 C2 C3 C4 -33.6(12) . . . . ?
N1 C2 C3 C4 151.0(8) . . . . ?
C3A C2 C3 C4 -28(6) . . . . ?
C8 C3 C4 C5 -0.7(13) . . . . ?
C2 C3 C4 C5 172.3(7) . . . . ?
C8 C3 C4 Cl1 177.7(7) . . . . ?
C2 C3 C4 Cl1 -9.3(13) . . . . ?
C3 C4 C5 C6 -0.3(13) . . . . ?
Cl1 C4 C5 C6 -178.8(6) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C4 C5 C6 Cl2 178.6(6) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
Cl2 C6 C7 C8 -177.5(5) . . . . ?
C4 C3 C8 C7 1.9(14) . . . . ?
C2 C3 C8 C7 -171.1(7) . . . . ?
C6 C7 C8 C3 -2.0(11) . . . . ?
O1 C2 C3A C8A 139.9(17) . . . . ?
N1 C2 C3A C8A -36(3) . . . . ?
C3 C2 C3A C8A -35(5) . . . . ?
O1 C2 C3A C4A -43(3) . . . . ?
N1 C2 C3A C4A 141.3(19) . . . . ?
C3 C2 C3A C4A 142(9) . . . . ?
C8A C3A C4A C5A -1(4) . . . . ?
C2 C3A C4A C5A -178(2) . . . . ?
C8A C3A C4A Cl1A 178(2) . . . . ?
C2 C3A C4A Cl1A 1(4) . . . . ?
C3A C4A C5A C6A -2(3) . . . . ?
Cl1A C4A C5A C6A 179.4(17) . . . . ?
C4A C5A C6A C7A 4(3) . . . . ?
C4A C5A C6A Cl2A -177.7(15) . . . . ?
C5A C6A C7A C8A -3(3) . . . . ?
Cl2A C6A C7A C8A 178.6(15) . . . . ?
C4A C3A C8A C7A 2(4) . . . . ?
C2 C3A C8A C7A 179.3(18) . . . . ?
C6A C7A C8A C3A 0(3) . . . . ?
C1 N2 C9 C10 -89.6(3) . . . . ?
C13 N2 C9 C10 82.0(2) . . . . ?
N2 C9 C10 C12 -167.0(2) . . . . ?
N2 C9 C10 C11 71.4(3) . . . . ?
C1 N2 C13 C14 -78.5(3) . . . . ?
C9 N2 C13 C14 109.5(2) . . . . ?
N2 C13 C14 C15 -51.6(3) . . . . ?
N2 C13 C14 C16 -174.4(2) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.869

_refine_diff_density_min         -0.740

_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_cud5
_database_code_depnum_ccdc_archive 'CCDC 980489'
_audit_update_record             
;
2014-01-08 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

 ? 

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C32 H42 Cl4 Cu N4 O2 S2'

_chemical_formula_weight         784.16



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source














C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/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                   9.887(4)

_cell_length_b                   19.632(7)

_cell_length_c                   10.330(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 111.326(4)

_cell_angle_gamma                90.00

_cell_volume                     1867.9(12)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    9958

_cell_measurement_theta_min      2.21

_cell_measurement_theta_max      27.54



_exptl_crystal_description       block

_exptl_crystal_colour            green

_exptl_crystal_size_max          0.22

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.394

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             814

_exptl_absorpt_coefficient_mu    1.017

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8073

_exptl_absorpt_correction_T_max  0.9052

_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'



_exptl_special_details           
; 

 ? 

;



_diffrn_ambient_temperature      150(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  'APEX II'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            21274

_diffrn_reflns_av_R_equivalents  0.0310

_diffrn_reflns_av_sigmaI/netI    0.0205

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -25

_diffrn_reflns_limit_k_max       25

_diffrn_reflns_limit_l_min       -13

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         2.07

_diffrn_reflns_theta_max         27.50

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_decay_%        0

_reflns_number_total             4278

_reflns_number_gt                3889

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'

_computing_cell_refinement       
; 

  APEX-II(BRUKER-NONIUS, 2003) 

;

_computing_data_reduction        APEX-II

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    Olex2

_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)+(0.0358P)²+1.0352P] 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         4278

_refine_ls_number_parameters     209

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0322

_refine_ls_R_factor_gt           0.0288

_refine_ls_wR_factor_ref         0.0773

_refine_ls_wR_factor_gt          0.0747

_refine_ls_goodness_of_fit_ref   1.049

_refine_ls_restrained_S_all      1.049

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group












































Cu1 Cu 0.0000 0.5000 0.0000 0.02296(8) Uani 1 2 d S . .
Cl1 Cl 0.16053(5) 0.47582(3) -0.32774(5) 0.04780(13) Uani 1 1 d . . .
Cl2 Cl 0.69772(5) 0.52680(3) -0.30403(5) 0.04300(12) Uani 1 1 d . . .
S1 S 0.00210(4) 0.608063(19) 0.07483(5) 0.03027(10) Uani 1 1 d . . .
O1 O 0.16233(13) 0.51327(6) -0.05605(13) 0.0305(3) Uani 1 1 d . . .
N1 N 0.25322(13) 0.62245(6) 0.01727(13) 0.0229(2) Uani 1 1 d . . .
N2 N 0.21438(13) 0.69738(6) 0.16674(13) 0.0232(3) Uani 1 1 d . . .
C1 C 0.24178(15) 0.56437(7) -0.05003(15) 0.0218(3) Uani 1 1 d . . .
C2 C 0.16631(15) 0.64266(7) 0.08552(15) 0.0220(3) Uani 1 1 d . . .
C3 C 0.34770(16) 0.55692(7) -0.12296(15) 0.0226(3) Uani 1 1 d . . .
C4 C 0.32440(18) 0.51620(8) -0.24035(17) 0.0274(3) Uani 1 1 d . . .
C5 C 0.4306(2) 0.50826(8) -0.29769(18) 0.0310(3) Uani 1 1 d . . .
H5 H 0.4127 0.4808 -0.3779 0.037 Uiso 1 1 calc R . .
C6 C 0.56191(18) 0.54067(8) -0.23705(17) 0.0293(3) Uani 1 1 d . . .
C7 C 0.58884(17) 0.58272(8) -0.12328(17) 0.0292(3) Uani 1 1 d . . .
H7 H 0.6790 0.6058 -0.0836 0.035 Uiso 1 1 calc R . .
C8 C 0.48088(16) 0.59041(8) -0.06850(16) 0.0254(3) Uani 1 1 d . . .
H8 H 0.4983 0.6196 0.0092 0.030 Uiso 1 1 calc R . .
C9 C 0.36073(16) 0.72412(8) 0.19117(18) 0.0286(3) Uani 1 1 d . . .
H9A H 0.3694 0.7702 0.2321 0.034 Uiso 1 1 calc R . .
H9B H 0.3740 0.7283 0.1010 0.034 Uiso 1 1 calc R . .
C10 C 0.48134(18) 0.67872(10) 0.28828(19) 0.0366(4) Uani 1 1 d . . .
H10 H 0.4714 0.6325 0.2452 0.044 Uiso 1 1 calc R . .
C11 C 0.6278(2) 0.70811(14) 0.2978(3) 0.0610(6) Uani 1 1 d . . .
H11A H 0.6312 0.7114 0.2043 0.091 Uiso 1 1 calc R . .
H11B H 0.7060 0.6782 0.3552 0.091 Uiso 1 1 calc R . .
H11C H 0.6401 0.7535 0.3398 0.091 Uiso 1 1 calc R . .
C12 C 0.4700(3) 0.67102(14) 0.4293(2) 0.0593(6) Uani 1 1 d . . .
H12A H 0.4791 0.7158 0.4735 0.089 Uiso 1 1 calc R . .
H12B H 0.5479 0.6411 0.4874 0.089 Uiso 1 1 calc R . .
H12C H 0.3757 0.6511 0.4186 0.089 Uiso 1 1 calc R . .
C13 C 0.12453(17) 0.73269(8) 0.23211(16) 0.0273(3) Uani 1 1 d . . .
H13A H 0.1883 0.7601 0.3112 0.033 Uiso 1 1 calc R . .
H13B H 0.0749 0.6984 0.2694 0.033 Uiso 1 1 calc R . .
C14 C 0.01103(18) 0.77925(9) 0.13193(19) 0.0358(4) Uani 1 1 d . . .
H14 H -0.0519 0.7512 0.0519 0.043 Uiso 1 1 calc R . .
C15 C 0.0807(3) 0.83529(10) 0.0756(2) 0.0559(6) Uani 1 1 d . . .
H15A H 0.1414 0.8639 0.1525 0.084 Uiso 1 1 calc R . .
H15B H 0.0046 0.8632 0.0093 0.084 Uiso 1 1 calc R . .
H15C H 0.1408 0.8148 0.0286 0.084 Uiso 1 1 calc R . .
C16 C -0.0838(3) 0.80879(15) 0.2065(3) 0.0709(8) Uani 1 1 d . . .
H16A H -0.1316 0.7716 0.2367 0.106 Uiso 1 1 calc R . .
H16B H -0.1575 0.8388 0.1429 0.106 Uiso 1 1 calc R . .
H16C H -0.0232 0.8349 0.2877 0.106 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















































Cu1 O1 1.9118(13) . ?
Cu1 O1 1.9118(13) 3_565 ?
Cu1 S1 2.2554(8) . ?
Cu1 S1 2.2554(8) 3_565 ?
Cl1 C4 1.7333(17) . ?
Cl2 C6 1.7412(17) . ?
S1 C2 1.7261(16) . ?
O1 C1 1.2617(18) . ?
N1 C1 1.319(2) . ?
N1 C2 1.3540(19) . ?
N2 C2 1.3393(19) . ?
N2 C13 1.470(2) . ?
N2 C9 1.472(2) . ?
C1 C3 1.503(2) . ?
C3 C8 1.394(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.389(2) . ?
C5 C6 1.375(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(2) . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.534(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.509(3) . ?
C10 C11 1.529(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 C16 1.528(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?



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




















































































O1 Cu1 O1 180.0 . 3_565 ?
O1 Cu1 S1 94.10(3) . . ?
O1 Cu1 S1 85.90(3) 3_565 . ?
O1 Cu1 S1 85.90(3) . 3_565 ?
O1 Cu1 S1 94.10(3) 3_565 3_565 ?
S1 Cu1 S1 180.0 . 3_565 ?
C2 S1 Cu1 106.46(5) . . ?
C1 O1 Cu1 132.05(10) . . ?
C1 N1 C2 125.37(13) . . ?
C2 N2 C13 121.99(13) . . ?
C2 N2 C9 119.74(13) . . ?
C13 N2 C9 118.27(12) . . ?
O1 C1 N1 130.23(14) . . ?
O1 C1 C3 115.64(13) . . ?
N1 C1 C3 113.99(12) . . ?
N2 C2 N1 114.42(13) . . ?
N2 C2 S1 117.84(11) . . ?
N1 C2 S1 127.71(11) . . ?
C8 C3 C4 116.91(14) . . ?
C8 C3 C1 118.67(13) . . ?
C4 C3 C1 124.37(14) . . ?
C5 C4 C3 121.44(15) . . ?
C5 C4 Cl1 115.78(13) . . ?
C3 C4 Cl1 122.72(13) . . ?
C6 C5 C4 119.25(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.48(15) . . ?
C5 C6 Cl2 118.91(13) . . ?
C7 C6 Cl2 119.60(13) . . ?
C6 C7 C8 118.29(15) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C3 122.57(15) . . ?
C7 C8 H8 118.7 . . ?
C3 C8 H8 118.7 . . ?
N2 C9 C10 112.76(14) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C12 C10 C11 112.16(18) . . ?
C12 C10 C9 112.13(15) . . ?
C11 C10 C9 108.40(17) . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C9 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 112.93(14) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 111.71(15) . . ?
C15 C14 C16 111.39(19) . . ?
C13 C14 C16 108.71(18) . . ?
C15 C14 H14 108.3 . . ?
C13 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?



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











































O1 Cu1 S1 C2 -13.98(7) . . . . ?
O1 Cu1 S1 C2 166.02(7) 3_565 . . . ?
S1 Cu1 S1 C2 74.8(16) 3_565 . . . ?
O1 Cu1 O1 C1 -10.5(13) 3_565 . . . ?
S1 Cu1 O1 C1 1.03(15) . . . . ?
S1 Cu1 O1 C1 -178.97(15) 3_565 . . . ?
Cu1 O1 C1 N1 12.3(3) . . . . ?
Cu1 O1 C1 C3 -172.23(10) . . . . ?
C2 N1 C1 O1 -7.7(3) . . . . ?
C2 N1 C1 C3 176.80(13) . . . . ?
C13 N2 C2 N1 170.67(13) . . . . ?
C9 N2 C2 N1 -8.64(19) . . . . ?
C13 N2 C2 S1 -7.32(19) . . . . ?
C9 N2 C2 S1 173.36(11) . . . . ?
C1 N1 C2 N2 168.40(14) . . . . ?
C1 N1 C2 S1 -13.8(2) . . . . ?
Cu1 S1 C2 N2 -159.39(10) . . . . ?
Cu1 S1 C2 N1 22.92(14) . . . . ?
O1 C1 C3 C8 -147.48(14) . . . . ?
N1 C1 C3 C8 28.75(19) . . . . ?
O1 C1 C3 C4 30.0(2) . . . . ?
N1 C1 C3 C4 -153.79(14) . . . . ?
C8 C3 C4 C5 1.5(2) . . . . ?
C1 C3 C4 C5 -175.97(14) . . . . ?
C8 C3 C4 Cl1 -175.51(12) . . . . ?
C1 C3 C4 Cl1 7.0(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
Cl1 C4 C5 C6 177.80(13) . . . . ?
C4 C5 C6 C7 -2.2(2) . . . . ?
C4 C5 C6 Cl2 176.61(12) . . . . ?
C5 C6 C7 C8 1.6(2) . . . . ?
Cl2 C6 C7 C8 -177.20(12) . . . . ?
C6 C7 C8 C3 0.6(2) . . . . ?
C4 C3 C8 C7 -2.2(2) . . . . ?
C1 C3 C8 C7 175.50(14) . . . . ?
C2 N2 C9 C10 -73.01(18) . . . . ?
C13 N2 C9 C10 107.65(16) . . . . ?
N2 C9 C10 C12 -59.8(2) . . . . ?
N2 C9 C10 C11 175.81(15) . . . . ?
C2 N2 C13 C14 -78.44(18) . . . . ?
C9 N2 C13 C14 100.89(16) . . . . ?
N2 C13 C14 C15 -61.21(19) . . . . ?
N2 C13 C14 C16 175.48(16) . . . . ?



_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.50

_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         0.746

_refine_diff_density_min         -0.677

_refine_diff_density_rms         0.052

