# 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 2014

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#                                CCDC 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Cl Cu2 N7 O5 S2'
_chemical_formula_weight         673.14

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.929(6)
_cell_length_b                   13.466(6)
_cell_length_c                   15.957(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.945(8)
_cell_angle_gamma                90
_cell_volume                     2736(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2314
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.65

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.849
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12925
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4962
_reflns_number_gt                2912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-2013
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    XP
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4962
_refine_ls_number_parameters     350
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44508(5) 0.68779(5) 0.53588(4) 0.03661(19) Uani 1 1 d . . . . .
Cu2 Cu 0.13642(4) 0.43294(5) 0.47717(4) 0.03376(19) Uani 1 1 d . . . . .
Cl1 Cl 0.38002(12) 0.83540(11) 0.63383(9) 0.0551(4) Uani 1 1 d . . . . .
S1 S -0.14844(11) 0.40277(14) 0.26836(10) 0.0601(5) Uani 1 1 d . . . . .
S2 S 0.00045(13) 0.20704(12) 0.63893(11) 0.0611(5) Uani 1 1 d . . . . .
O1 O 0.5758(3) 0.6547(3) 0.6104(2) 0.0448(9) Uani 1 1 d . . . . .
O2 O 0.2497(2) 0.4652(2) 0.57223(19) 0.0339(8) Uani 1 1 d . . . . .
O3 O 0.1834(3) 0.5509(3) 0.4222(2) 0.0414(9) Uani 1 1 d . . . . .
O4 O 0.2338(3) 0.3238(3) 0.4196(2) 0.0516(10) Uani 1 1 d D . . . .
H4A H 0.2953 0.3385 0.4106 0.077 Uiso 1 1 d R U . . .
N1 N 0.3888(3) 0.5797(3) 0.5956(2) 0.0343(10) Uani 1 1 d . . . . .
N2 N 0.3193(3) 0.6660(3) 0.4522(2) 0.0405(11) Uani 1 1 d . . . . .
N3 N 0.4852(3) 0.7774(3) 0.4435(3) 0.0384(11) Uani 1 1 d . . . . .
N4 N 0.0070(3) 0.4135(3) 0.3915(3) 0.0379(11) Uani 1 1 d . . . . .
N5 N 0.0673(3) 0.3339(3) 0.5412(3) 0.0353(10) Uani 1 1 d . . . . .
N6 N 0.0216(4) 0.5223(4) 0.2791(3) 0.0558(14) Uani 1 1 d D . . . .
H6A H 0.075(3) 0.544(4) 0.313(3) 0.067 Uiso 1 1 d D U . . .
H6B H -0.007(5) 0.543(4) 0.232(4) 0.067 Uiso 1 1 d . U . . .
N7 N 0.1768(4) 0.3154(4) 0.6743(3) 0.0511(13) Uani 1 1 d D . . . .
H7A H 0.214(4) 0.364(3) 0.661(3) 0.061 Uiso 1 1 d D U . . .
H7B H 0.173(4) 0.309(4) 0.7271(11) 0.061 Uiso 1 1 d D U . . .
C1 C 0.5593(4) 0.5895(4) 0.6715(3) 0.0359(13) Uani 1 1 d . . . . .
C2 C 0.4581(4) 0.5476(4) 0.6677(3) 0.0321(12) Uani 1 1 d . . . . .
C3 C 0.4376(4) 0.4840(4) 0.7315(3) 0.0408(13) Uani 1 1 d . . . . .
H3 H 0.3706 0.4580 0.7295 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5174(4) 0.4596(4) 0.7981(3) 0.0462(14) Uani 1 1 d . . . . .
H4 H 0.5040 0.4172 0.8409 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6161(4) 0.4982(4) 0.8006(4) 0.0494(15) Uani 1 1 d . . . . .
H5 H 0.6695 0.4811 0.8451 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6372(4) 0.5616(4) 0.7382(3) 0.0448(14) Uani 1 1 d . . . . .
H6 H 0.7049 0.5862 0.7408 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3032(4) 0.5407(4) 0.5541(3) 0.0316(12) Uani 1 1 d . . . . .
C8 C 0.2634(4) 0.5903(4) 0.4685(3) 0.0362(13) Uani 1 1 d . . . . .
C9 C 0.3093(4) 0.7192(4) 0.3721(3) 0.0457(14) Uani 1 1 d . . . . .
H9A H 0.2376 0.7415 0.3537 0.055 Uiso 1 1 calc R U . . .
H9B H 0.3293 0.6772 0.3282 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3840(4) 0.8078(4) 0.3904(3) 0.0492(15) Uani 1 1 d . . . . .
H10A H 0.3973 0.8353 0.3371 0.059 Uiso 1 1 calc R U . . .
H10B H 0.3513 0.8589 0.4197 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5449(5) 0.8677(5) 0.4731(4) 0.0670(19) Uani 1 1 d . . . . .
H11A H 0.6130 0.8495 0.5032 0.101 Uiso 1 1 calc R U . . .
H11B H 0.5079 0.9044 0.5103 0.101 Uiso 1 1 calc R U . . .
H11C H 0.5525 0.9082 0.4250 0.101 Uiso 1 1 calc R U . . .
C12 C 0.5485(5) 0.7171(4) 0.3950(4) 0.0644(19) Uani 1 1 d . . . . .
H12A H 0.5567 0.7517 0.3440 0.097 Uiso 1 1 calc R U . . .
H12B H 0.5139 0.6548 0.3804 0.097 Uiso 1 1 calc R U . . .
H12C H 0.6163 0.7052 0.4289 0.097 Uiso 1 1 calc R U . . .
C13 C -0.0290(4) 0.4534(4) 0.3167(4) 0.0439(14) Uani 1 1 d . . . . .
C14 C -0.1466(4) 0.3245(5) 0.3546(3) 0.0528(16) Uani 1 1 d . . . . .
H14 H -0.1986 0.2784 0.3599 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0597(4) 0.3394(4) 0.4131(4) 0.0404(14) Uani 1 1 d . . . . .
C16 C -0.0260(4) 0.2951(4) 0.4962(3) 0.0420(14) Uani 1 1 d . . . . .
C17 C -0.0704(4) 0.2244(4) 0.5392(4) 0.0595(18) Uani 1 1 d . . . . .
H17 H -0.1314 0.1900 0.5173 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0911(4) 0.2954(4) 0.6184(4) 0.0389(13) Uani 1 1 d . . . . .
C19 C 0.1933(5) 0.2408(4) 0.3707(4) 0.0660(18) Uani 1 1 d D . . . .
H19A H 0.1794 0.1883 0.4079 0.099 Uiso 1 1 calc R U . . .
H19B H 0.2437 0.2186 0.3371 0.099 Uiso 1 1 calc R U . . .
H19C H 0.1294 0.2591 0.3339 0.099 Uiso 1 1 calc R U . . .
O5 O 0.2410(4) 0.9759(4) 0.5067(3) 0.0880(15) Uani 1 1 d D . . . .
H5A H 0.2815 0.9399 0.5434 0.132 Uiso 1 1 d R U . . .
C20 C 0.1722(5) 1.0320(6) 0.5483(4) 0.093(3) Uani 1 1 d D . . . .
H20A H 0.1401 0.9891 0.5845 0.140 Uiso 1 1 calc R U . . .
H20B H 0.1188 1.0618 0.5066 0.140 Uiso 1 1 calc R U . . .
H20C H 0.2112 1.0830 0.5820 0.140 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.940(4) . ?
Cu1 O1 1.942(4) . ?
Cu1 N1 1.948(4) . ?
Cu1 N3 2.040(4) . ?
Cu1 Cl1 2.7488(17) . ?
Cu2 O3 1.961(3) . ?
Cu2 O2 1.966(3) . ?
Cu2 N5 1.985(4) . ?
Cu2 N4 1.987(4) . ?
Cu2 O4 2.234(3) . ?
S1 C14 1.731(6) . ?
S1 C13 1.742(5) . ?
S2 C17 1.709(7) . ?
S2 C18 1.740(5) . ?
O1 C1 1.356(6) . ?
O2 C7 1.291(5) . ?
O3 C8 1.277(6) . ?
O4 C19 1.410(4) . ?
O4 H4A 0.8565 . ?
N1 C7 1.298(6) . ?
N1 C2 1.399(6) . ?
N2 C8 1.301(6) . ?
N2 C9 1.452(6) . ?
N3 C12 1.465(6) . ?
N3 C11 1.474(7) . ?
N3 C10 1.489(6) . ?
N4 C13 1.318(6) . ?
N4 C15 1.400(6) . ?
N5 C18 1.322(6) . ?
N5 C16 1.395(6) . ?
N6 C13 1.335(7) . ?
N6 H6A 0.855(10) . ?
N6 H6B 0.83(6) . ?
N7 C18 1.325(7) . ?
N7 H7A 0.858(10) . ?
N7 H7B 0.855(10) . ?
C1 C6 1.385(7) . ?
C1 C2 1.416(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.528(7) . ?
C9 C10 1.531(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.345(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.451(7) . ?
C16 C17 1.358(7) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O5 C20 1.416(4) . ?
O5 H5A 0.8643 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1 157.49(17) . . ?
N2 Cu1 N1 83.35(17) . . ?
O1 Cu1 N1 83.58(15) . . ?
N2 Cu1 N3 83.12(17) . . ?
O1 Cu1 N3 105.93(16) . . ?
N1 Cu1 N3 163.42(17) . . ?
N2 Cu1 Cl1 101.43(13) . . ?
O1 Cu1 Cl1 97.88(12) . . ?
N1 Cu1 Cl1 94.90(13) . . ?
N3 Cu1 Cl1 97.13(12) . . ?
O3 Cu2 O2 85.35(13) . . ?
O3 Cu2 N5 167.58(15) . . ?
O2 Cu2 N5 95.31(15) . . ?
O3 Cu2 N4 95.07(16) . . ?
O2 Cu2 N4 170.56(15) . . ?
N5 Cu2 N4 82.26(17) . . ?
O3 Cu2 O4 96.27(14) . . ?
O2 Cu2 O4 93.74(13) . . ?
N5 Cu2 O4 96.06(15) . . ?
N4 Cu2 O4 95.59(15) . . ?
C14 S1 C13 89.8(3) . . ?
C17 S2 C18 90.0(3) . . ?
C1 O1 Cu1 111.1(3) . . ?
C7 O2 Cu2 111.0(3) . . ?
C8 O3 Cu2 111.1(3) . . ?
C19 O4 Cu2 124.6(3) . . ?
C19 O4 H4A 110.9 . . ?
Cu2 O4 H4A 121.5 . . ?
C7 N1 C2 131.6(4) . . ?
C7 N1 Cu1 114.2(3) . . ?
C2 N1 Cu1 113.1(3) . . ?
C8 N2 C9 126.4(4) . . ?
C8 N2 Cu1 114.2(3) . . ?
C9 N2 Cu1 117.9(3) . . ?
C12 N3 C11 108.5(4) . . ?
C12 N3 C10 111.5(4) . . ?
C11 N3 C10 108.4(4) . . ?
C12 N3 Cu1 106.8(3) . . ?
C11 N3 Cu1 116.2(3) . . ?
C10 N3 Cu1 105.4(3) . . ?
C13 N4 C15 112.2(5) . . ?
C13 N4 Cu2 133.8(4) . . ?
C15 N4 Cu2 113.9(4) . . ?
C18 N5 C16 112.0(4) . . ?
C18 N5 Cu2 133.6(4) . . ?
C16 N5 Cu2 114.3(3) . . ?
C13 N6 H6A 111(4) . . ?
C13 N6 H6B 118(4) . . ?
H6A N6 H6B 131(6) . . ?
C18 N7 H7A 115(4) . . ?
C18 N7 H7B 118(4) . . ?
H7A N7 H7B 116(6) . . ?
O1 C1 C6 123.0(5) . . ?
O1 C1 C2 119.1(4) . . ?
C6 C1 C2 117.9(5) . . ?
C3 C2 N1 128.0(4) . . ?
C3 C2 C1 120.4(5) . . ?
N1 C2 C1 111.6(4) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O2 C7 N1 130.3(5) . . ?
O2 C7 C8 115.7(4) . . ?
N1 C7 C8 113.9(4) . . ?
O3 C8 N2 129.2(5) . . ?
O3 C8 C7 116.7(4) . . ?
N2 C8 C7 114.0(4) . . ?
N2 C9 C10 105.1(4) . . ?
N2 C9 H9A 110.7 . . ?
C10 C9 H9A 110.7 . . ?
N2 C9 H9B 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
N3 C10 C9 111.0(4) . . ?
N3 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 N6 124.5(5) . . ?
N4 C13 S1 112.9(4) . . ?
N6 C13 S1 122.6(4) . . ?
C15 C14 S1 110.9(5) . . ?
C15 C14 H14 124.6 . . ?
S1 C14 H14 124.6 . . ?
C14 C15 N4 114.3(5) . . ?
C14 C15 C16 131.0(5) . . ?
N4 C15 C16 114.7(5) . . ?
C17 C16 N5 113.9(5) . . ?
C17 C16 C15 131.6(5) . . ?
N5 C16 C15 114.5(4) . . ?
C16 C17 S2 111.2(4) . . ?
C16 C17 H17 124.4 . . ?
S2 C17 H17 124.4 . . ?
N5 C18 N7 125.5(5) . . ?
N5 C18 S2 112.8(4) . . ?
N7 C18 S2 121.6(4) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O5 H5A 109.7 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Cu1 O1 C1 C6 -173.0(4) . . . . ?
Cu1 O1 C1 C2 6.9(5) . . . . ?
C7 N1 C2 C3 -24.1(8) . . . . ?
Cu1 N1 C2 C3 168.9(4) . . . . ?
C7 N1 C2 C1 156.6(5) . . . . ?
Cu1 N1 C2 C1 -10.3(5) . . . . ?
O1 C1 C2 C3 -177.1(4) . . . . ?
C6 C1 C2 C3 2.8(7) . . . . ?
O1 C1 C2 N1 2.2(6) . . . . ?
C6 C1 C2 N1 -177.8(4) . . . . ?
N1 C2 C3 C4 179.2(5) . . . . ?
C1 C2 C3 C4 -1.6(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
O1 C1 C6 C5 177.5(5) . . . . ?
C2 C1 C6 C5 -2.4(8) . . . . ?
Cu2 O2 C7 N1 -173.1(4) . . . . ?
Cu2 O2 C7 C8 3.7(5) . . . . ?
C2 N1 C7 O2 8.3(9) . . . . ?
Cu1 N1 C7 O2 175.1(4) . . . . ?
C2 N1 C7 C8 -168.5(4) . . . . ?
Cu1 N1 C7 C8 -1.7(5) . . . . ?
Cu2 O3 C8 N2 176.6(4) . . . . ?
Cu2 O3 C8 C7 -1.1(5) . . . . ?
C9 N2 C8 O3 -6.4(9) . . . . ?
Cu1 N2 C8 O3 -172.2(4) . . . . ?
C9 N2 C8 C7 171.3(4) . . . . ?
Cu1 N2 C8 C7 5.5(5) . . . . ?
O2 C7 C8 O3 -1.9(6) . . . . ?
N1 C7 C8 O3 175.4(4) . . . . ?
O2 C7 C8 N2 -179.9(4) . . . . ?
N1 C7 C8 N2 -2.6(6) . . . . ?
C8 N2 C9 C10 173.7(5) . . . . ?
Cu1 N2 C9 C10 -21.0(5) . . . . ?
C12 N3 C10 C9 71.7(5) . . . . ?
C11 N3 C10 C9 -168.9(4) . . . . ?
Cu1 N3 C10 C9 -43.8(5) . . . . ?
N2 C9 C10 N3 42.4(6) . . . . ?
C15 N4 C13 N6 -176.7(5) . . . . ?
Cu2 N4 C13 N6 1.0(8) . . . . ?
C15 N4 C13 S1 0.5(5) . . . . ?
Cu2 N4 C13 S1 178.2(3) . . . . ?
C14 S1 C13 N4 -0.2(4) . . . . ?
C14 S1 C13 N6 177.1(5) . . . . ?
C13 S1 C14 C15 -0.2(4) . . . . ?
S1 C14 C15 N4 0.5(6) . . . . ?
S1 C14 C15 C16 177.2(4) . . . . ?
C13 N4 C15 C14 -0.7(6) . . . . ?
Cu2 N4 C15 C14 -178.9(4) . . . . ?
C13 N4 C15 C16 -177.9(4) . . . . ?
Cu2 N4 C15 C16 3.9(5) . . . . ?
C18 N5 C16 C17 -2.1(6) . . . . ?
Cu2 N5 C16 C17 177.4(4) . . . . ?
C18 N5 C16 C15 176.1(4) . . . . ?
Cu2 N5 C16 C15 -4.4(5) . . . . ?
C14 C15 C16 C17 1.5(10) . . . . ?
N4 C15 C16 C17 178.1(5) . . . . ?
C14 C15 C16 N5 -176.4(5) . . . . ?
N4 C15 C16 N5 0.3(6) . . . . ?
N5 C16 C17 S2 2.1(6) . . . . ?
C15 C16 C17 S2 -175.8(5) . . . . ?
C18 S2 C17 C16 -1.2(4) . . . . ?
C16 N5 C18 N7 177.4(5) . . . . ?
Cu2 N5 C18 N7 -2.0(8) . . . . ?
C16 N5 C18 S2 1.1(5) . . . . ?
Cu2 N5 C18 S2 -178.2(3) . . . . ?
C17 S2 C18 N5 0.0(4) . . . . ?
C17 S2 C18 N7 -176.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O1 0.86 1.76 2.604(5) 169.5 3_666
N6 H6A O3 0.855(10) 2.04(3) 2.844(6) 157(6) .
N6 H6B Cl1 0.83(6) 2.54(6) 3.306(5) 154(5) 4_575
N7 H7A O2 0.858(10) 2.08(3) 2.853(6) 150(5) .
N7 H7B Cl1 0.855(10) 2.46(2) 3.280(5) 161(5) 2_546
C11 H11B Cl1 0.96 2.93 3.633(6) 130.6 .
C14 H14 Cl1 0.93 2.82 3.738(6) 170.4 3_566
C17 H17 O5 0.93 2.64 3.481(8) 151.3 3_566
O5 H5A Cl1 0.86 2.25 3.109(5) 175.3 .

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 969320'
