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

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

data_sn_z_131_0m
_database_code_depnum_ccdc_archive 'CCDC 1425735'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 Cl Cu N4 O S2'
_chemical_formula_weight         739.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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                   11.443(2)
_cell_length_b                   12.452(3)
_cell_length_c                   15.010(3)
_cell_angle_alpha                71.585(10)
_cell_angle_beta                 84.083(10)
_cell_angle_gamma                68.386(10)
_cell_volume                     1886.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7192
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.78

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26167
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7005
_reflns_number_gt                5520
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.8048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.57030(3) 0.31066(3) 0.77963(2) 0.04462(11) Uani 1 1 d . . .
S1 S 0.65977(6) 0.26343(7) 0.65162(4) 0.04695(17) Uani 1 1 d . . .
S2 S 0.36290(6) 0.38539(7) 0.80205(4) 0.04851(18) Uani 1 1 d . . .
Cl1 Cl 0.69898(6) 0.27394(7) 0.90263(5) 0.05647(19) Uani 1 1 d . . .
N2 N 0.22276(16) 0.37747(17) 0.95528(13) 0.0371(4) Uani 1 1 d . . .
H2 H 0.2147 0.3457 1.0143 0.045 Uiso 1 1 calc R . .
N3 N 0.89154(18) 0.16323(19) 0.59781(13) 0.0432(5) Uani 1 1 d . . .
H3 H 0.9717 0.1403 0.6041 0.052 Uiso 1 1 calc R . .
N1 N 0.43016(17) 0.26011(18) 0.97957(13) 0.0405(5) Uani 1 1 d . . .
H1 H 0.5044 0.2397 0.9568 0.049 Uiso 1 1 calc R . .
C1 C 0.3371(2) 0.3390(2) 0.91987(15) 0.0348(5) Uani 1 1 d . . .
N4 N 0.87707(17) 0.21020(19) 0.73510(13) 0.0417(5) Uani 1 1 d . . .
H4 H 0.8304 0.2464 0.7733 0.050 Uiso 1 1 calc R . .
C6 C 1.2597(3) 0.0547(4) 0.8039(3) 0.0744(10) Uani 1 1 d . . .
H6 H 1.3448 0.0197 0.8199 0.089 Uiso 1 1 calc R . .
C32 C 0.0178(2) 0.4282(2) 0.88811(16) 0.0408(6) Uani 1 1 d . . .
C28 C 0.0975(2) 0.5882(2) 0.87798(16) 0.0410(5) Uani 1 1 d . . .
C19 C 0.4188(2) 0.2059(2) 1.07823(16) 0.0380(5) Uani 1 1 d . . .
C27 C 0.1118(2) 0.4670(2) 0.90405(15) 0.0350(5) Uani 1 1 d . . .
C3 C 1.0097(2) 0.1565(2) 0.75516(17) 0.0425(6) Uani 1 1 d . . .
C20 C 0.4523(2) 0.2511(3) 1.14131(18) 0.0498(6) Uani 1 1 d . . .
C12 C 0.8377(2) 0.0381(3) 0.52586(19) 0.0507(7) Uani 1 1 d . . .
C11 C 0.8444(2) 0.1496(2) 0.51827(16) 0.0437(6) Uani 1 1 d . . .
C2 C 0.8196(2) 0.2091(2) 0.66277(15) 0.0372(5) Uani 1 1 d . . .
C8 C 1.0887(3) 0.2185(3) 0.70922(19) 0.0561(7) Uani 1 1 d . . .
C24 C 0.3821(2) 0.1050(2) 1.1069(2) 0.0523(7) Uani 1 1 d . . .
C16 C 0.8124(3) 0.2464(3) 0.43581(18) 0.0587(8) Uani 1 1 d . . .
C4 C 1.0535(2) 0.0462(2) 0.82596(19) 0.0503(7) Uani 1 1 d . . .
C33 C 0.0341(3) 0.2969(3) 0.9208(2) 0.0556(7) Uani 1 1 d . . .
H33A H 0.1037 0.2533 0.8891 0.083 Uiso 1 1 calc R . .
H33B H -0.0411 0.2876 0.9069 0.083 Uiso 1 1 calc R . .
H33C H 0.0501 0.2655 0.9873 0.083 Uiso 1 1 calc R . .
C29 C -0.0129(3) 0.6722(2) 0.83086(19) 0.0531(7) Uani 1 1 d . . .
H29 H -0.0239 0.7541 0.8108 0.064 Uiso 1 1 calc R . .
C30 C -0.1058(2) 0.6365(3) 0.81343(19) 0.0574(7) Uani 1 1 d . . .
H30 H -0.1792 0.6940 0.7821 0.069 Uiso 1 1 calc R . .
C34 C 0.1961(3) 0.6291(3) 0.9010(2) 0.0541(7) Uani 1 1 d . . .
H34A H 0.2086 0.6029 0.9678 0.081 Uiso 1 1 calc R . .
H34B H 0.1690 0.7158 0.8780 0.081 Uiso 1 1 calc R . .
H34C H 0.2737 0.5945 0.8719 0.081 Uiso 1 1 calc R . .
C7 C 1.2167(3) 0.1626(4) 0.7353(2) 0.0736(10) Uani 1 1 d . . .
H7 H 1.2730 0.2000 0.7050 0.088 Uiso 1 1 calc R . .
C31 C -0.0910(2) 0.5163(3) 0.84194(19) 0.0538(7) Uani 1 1 d . . .
H31 H -0.1550 0.4933 0.8301 0.065 Uiso 1 1 calc R . .
C23 C 0.3829(3) 0.0482(3) 1.2025(3) 0.0751(10) Uani 1 1 d . . .
H23 H 0.3590 -0.0194 1.2239 0.090 Uiso 1 1 calc R . .
C15 C 0.7712(3) 0.2282(4) 0.3604(2) 0.0779(11) Uani 1 1 d . . .
H15 H 0.7484 0.2915 0.3047 0.094 Uiso 1 1 calc R . .
C13 C 0.7961(3) 0.0247(4) 0.4471(3) 0.0726(9) Uani 1 1 d . . .
H13 H 0.7907 -0.0490 0.4499 0.087 Uiso 1 1 calc R . .
C18 C 0.8747(3) -0.0649(3) 0.6154(2) 0.0680(8) Uani 1 1 d . . .
H18A H 0.9614 -0.0852 0.6299 0.102 Uiso 1 1 calc R . .
H18B H 0.8629 -0.1340 0.6079 0.102 Uiso 1 1 calc R . .
H18C H 0.8234 -0.0411 0.6656 0.102 Uiso 1 1 calc R . .
C26 C 0.4870(3) 0.3621(3) 1.1077(3) 0.0765(10) Uani 1 1 d . . .
H26A H 0.5557 0.3499 1.0650 0.115 Uiso 1 1 calc R . .
H26B H 0.5116 0.3774 1.1604 0.115 Uiso 1 1 calc R . .
H26C H 0.4160 0.4302 1.0762 0.115 Uiso 1 1 calc R . .
C21 C 0.4520(3) 0.1887(4) 1.2368(2) 0.0731(10) Uani 1 1 d . . .
H21 H 0.4755 0.2151 1.2811 0.088 Uiso 1 1 calc R . .
C5 C 1.1802(3) -0.0029(3) 0.8497(2) 0.0682(9) Uani 1 1 d . . .
H5 H 1.2112 -0.0758 0.8973 0.082 Uiso 1 1 calc R . .
C25 C 0.3436(3) 0.0581(3) 1.0381(3) 0.0758(10) Uani 1 1 d . . .
H25A H 0.2555 0.0998 1.0237 0.114 Uiso 1 1 calc R . .
H25B H 0.3602 -0.0271 1.0651 0.114 Uiso 1 1 calc R . .
H25C H 0.3907 0.0715 0.9815 0.114 Uiso 1 1 calc R . .
C10 C 0.9652(3) -0.0151(3) 0.8775(2) 0.0737(9) Uani 1 1 d . . .
H10A H 0.9046 0.0362 0.9096 0.111 Uiso 1 1 calc R . .
H10B H 1.0117 -0.0903 0.9224 0.111 Uiso 1 1 calc R . .
H10C H 0.9228 -0.0306 0.8337 0.111 Uiso 1 1 calc R . .
C9 C 1.0393(4) 0.3419(4) 0.6405(3) 0.0885(11) Uani 1 1 d . . .
H9A H 1.0230 0.3355 0.5812 0.133 Uiso 1 1 calc R . .
H9B H 1.1003 0.3803 0.6325 0.133 Uiso 1 1 calc R . .
H9C H 0.9627 0.3894 0.6635 0.133 Uiso 1 1 calc R . .
C22 C 0.4174(3) 0.0886(4) 1.2655(2) 0.0859(13) Uani 1 1 d . . .
H22 H 0.4177 0.0480 1.3293 0.103 Uiso 1 1 calc R . .
C14 C 0.7631(3) 0.1199(4) 0.3653(3) 0.0830(12) Uani 1 1 d . . .
H14 H 0.7352 0.1102 0.3133 0.100 Uiso 1 1 calc R . .
C17 C 0.8237(4) 0.3652(3) 0.4277(2) 0.0898(11) Uani 1 1 d . . .
H17A H 0.7715 0.3991 0.4735 0.135 Uiso 1 1 calc R . .
H17B H 0.7973 0.4199 0.3659 0.135 Uiso 1 1 calc R . .
H17C H 0.9096 0.3529 0.4384 0.135 Uiso 1 1 calc R . .
O1 O 0.6778(8) 0.7694(6) 0.5227(4) 0.217(3) Uani 1 1 d . . .
C35 C 0.7417(6) 0.6622(8) 0.5836(5) 0.148(2) Uani 1 1 d . . .
H35A H 0.7630 0.6763 0.6388 0.178 Uiso 1 1 calc R . .
H35B H 0.8198 0.6250 0.5549 0.178 Uiso 1 1 calc R . .
C36 C 0.6793(7) 0.5834(6) 0.6113(6) 0.172(3) Uani 1 1 d . . .
H36A H 0.6558 0.5723 0.6766 0.207 Uiso 1 1 calc R . .
H36B H 0.7315 0.5053 0.6040 0.207 Uiso 1 1 calc R . .
C38 C 0.5652(7) 0.7537(9) 0.4974(5) 0.177(3) Uani 1 1 d . . .
H38A H 0.4895 0.8146 0.5107 0.213 Uiso 1 1 calc R . .
H38B H 0.5651 0.7615 0.4310 0.213 Uiso 1 1 calc R . .
C37 C 0.5703(6) 0.6355(7) 0.5525(7) 0.188(4) Uani 1 1 d . . .
H37A H 0.4955 0.6403 0.5903 0.226 Uiso 1 1 calc R . .
H37B H 0.5753 0.5865 0.5122 0.226 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 2.2250(9) . ?
Cu1 S2 2.2400(11) . ?
Cu1 Cl1 2.3058(10) . ?
S1 C2 1.706(2) . ?
S2 C1 1.709(2) . ?
N2 C1 1.334(3) . ?
N2 C27 1.436(3) . ?
N2 H2 0.8600 . ?
N3 C2 1.340(3) . ?
N3 C11 1.440(3) . ?
N3 H3 0.8600 . ?
N1 C1 1.331(3) . ?
N1 C19 1.435(3) . ?
N1 H1 0.8600 . ?
N4 C2 1.332(3) . ?
N4 C3 1.435(3) . ?
N4 H4 0.8600 . ?
C6 C7 1.361(5) . ?
C6 C5 1.362(5) . ?
C6 H6 0.9300 . ?
C32 C31 1.387(4) . ?
C32 C27 1.399(3) . ?
C32 C33 1.495(4) . ?
C28 C27 1.384(3) . ?
C28 C29 1.391(3) . ?
C28 C34 1.505(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.395(4) . ?
C3 C8 1.392(4) . ?
C3 C4 1.395(4) . ?
C20 C21 1.398(4) . ?
C20 C26 1.498(4) . ?
C12 C11 1.387(4) . ?
C12 C13 1.396(4) . ?
C12 C18 1.503(4) . ?
C11 C16 1.394(4) . ?
C8 C7 1.406(4) . ?
C8 C9 1.492(5) . ?
C24 C23 1.385(4) . ?
C24 C25 1.506(4) . ?
C16 C15 1.380(4) . ?
C16 C17 1.499(5) . ?
C4 C5 1.386(4) . ?
C4 C10 1.495(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(4) . ?
C30 H30 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C23 C22 1.352(5) . ?
C23 H23 0.9300 . ?
C15 C14 1.364(5) . ?
C15 H15 0.9300 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22 0.9300 . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O1 C35 1.341(7) . ?
O1 C38 1.475(7) . ?
C35 C36 1.359(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.422(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C37 1.426(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 125.30(3) . . ?
S1 Cu1 Cl1 118.20(4) . . ?
S2 Cu1 Cl1 116.45(3) . . ?
C2 S1 Cu1 110.55(8) . . ?
C1 S2 Cu1 107.91(8) . . ?
C1 N2 C27 126.15(19) . . ?
C1 N2 H2 116.9 . . ?
C27 N2 H2 116.9 . . ?
C2 N3 C11 124.8(2) . . ?
C2 N3 H3 117.6 . . ?
C11 N3 H3 117.6 . . ?
C1 N1 C19 126.42(19) . . ?
C1 N1 H1 116.8 . . ?
C19 N1 H1 116.8 . . ?
N1 C1 N2 117.4(2) . . ?
N1 C1 S2 121.05(17) . . ?
N2 C1 S2 121.49(17) . . ?
C2 N4 C3 125.98(19) . . ?
C2 N4 H4 117.0 . . ?
C3 N4 H4 117.0 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C31 C32 C27 117.4(2) . . ?
C31 C32 C33 121.7(2) . . ?
C27 C32 C33 121.0(2) . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 C34 121.7(2) . . ?
C29 C28 C34 120.7(2) . . ?
C20 C19 C24 122.8(2) . . ?
C20 C19 N1 118.6(2) . . ?
C24 C19 N1 118.5(2) . . ?
C28 C27 C32 122.3(2) . . ?
C28 C27 N2 119.5(2) . . ?
C32 C27 N2 118.0(2) . . ?
C8 C3 C4 122.1(2) . . ?
C8 C3 N4 119.9(2) . . ?
C4 C3 N4 117.8(2) . . ?
C19 C20 C21 117.1(3) . . ?
C19 C20 C26 121.0(2) . . ?
C21 C20 C26 121.9(3) . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C18 121.2(2) . . ?
C13 C12 C18 121.2(3) . . ?
C12 C11 C16 122.6(2) . . ?
C12 C11 N3 118.2(2) . . ?
C16 C11 N3 119.2(2) . . ?
N4 C2 N3 117.8(2) . . ?
N4 C2 S1 122.02(17) . . ?
N3 C2 S1 120.13(17) . . ?
C3 C8 C7 116.8(3) . . ?
C3 C8 C9 121.8(3) . . ?
C7 C8 C9 121.3(3) . . ?
C23 C24 C19 117.1(3) . . ?
C23 C24 C25 120.5(3) . . ?
C19 C24 C25 122.4(3) . . ?
C15 C16 C11 117.3(3) . . ?
C15 C16 C17 120.7(3) . . ?
C11 C16 C17 122.0(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C10 120.7(3) . . ?
C3 C4 C10 120.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C30 C31 C32 121.3(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 O1 C38 104.5(5) . . ?
O1 C35 C36 114.6(6) . . ?
O1 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
O1 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 106.2(6) . . ?
C35 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C35 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C37 C38 O1 106.7(6) . . ?
C37 C38 H38A 110.4 . . ?
O1 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
O1 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C36 C37 C38 107.2(6) . . ?
C36 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?

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
S2 Cu1 S1 C2 -179.86(9) . . . . ?
Cl1 Cu1 S1 C2 -2.33(10) . . . . ?
S1 Cu1 S2 C1 150.53(9) . . . . ?
Cl1 Cu1 S2 C1 -27.04(10) . . . . ?
C19 N1 C1 N2 4.2(4) . . . . ?
C19 N1 C1 S2 -173.95(19) . . . . ?
C27 N2 C1 N1 176.3(2) . . . . ?
C27 N2 C1 S2 -5.6(3) . . . . ?
Cu1 S2 C1 N1 -7.2(2) . . . . ?
Cu1 S2 C1 N2 174.73(17) . . . . ?
C1 N1 C19 C20 -101.7(3) . . . . ?
C1 N1 C19 C24 82.3(3) . . . . ?
C29 C28 C27 C32 -2.8(3) . . . . ?
C34 C28 C27 C32 176.1(2) . . . . ?
C29 C28 C27 N2 -178.2(2) . . . . ?
C34 C28 C27 N2 0.7(3) . . . . ?
C31 C32 C27 C28 1.9(3) . . . . ?
C33 C32 C27 C28 -177.4(2) . . . . ?
C31 C32 C27 N2 177.4(2) . . . . ?
C33 C32 C27 N2 -1.9(3) . . . . ?
C1 N2 C27 C28 -75.5(3) . . . . ?
C1 N2 C27 C32 108.9(3) . . . . ?
C2 N4 C3 C8 82.1(3) . . . . ?
C2 N4 C3 C4 -102.4(3) . . . . ?
C24 C19 C20 C21 2.0(4) . . . . ?
N1 C19 C20 C21 -173.8(2) . . . . ?
C24 C19 C20 C26 -177.9(2) . . . . ?
N1 C19 C20 C26 6.3(4) . . . . ?
C13 C12 C11 C16 -0.4(4) . . . . ?
C18 C12 C11 C16 179.1(3) . . . . ?
C13 C12 C11 N3 -177.7(2) . . . . ?
C18 C12 C11 N3 1.8(3) . . . . ?
C2 N3 C11 C12 -95.9(3) . . . . ?
C2 N3 C11 C16 86.7(3) . . . . ?
C3 N4 C2 N3 -6.2(4) . . . . ?
C3 N4 C2 S1 173.71(19) . . . . ?
C11 N3 C2 N4 176.6(2) . . . . ?
C11 N3 C2 S1 -3.3(3) . . . . ?
Cu1 S1 C2 N4 -7.0(2) . . . . ?
Cu1 S1 C2 N3 172.87(17) . . . . ?
C4 C3 C8 C7 2.1(4) . . . . ?
N4 C3 C8 C7 177.4(2) . . . . ?
C4 C3 C8 C9 -173.8(3) . . . . ?
N4 C3 C8 C9 1.5(4) . . . . ?
C20 C19 C24 C23 -1.5(4) . . . . ?
N1 C19 C24 C23 174.4(2) . . . . ?
C20 C19 C24 C25 178.9(2) . . . . ?
N1 C19 C24 C25 -5.3(3) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
N3 C11 C16 C15 178.1(2) . . . . ?
C12 C11 C16 C17 -178.2(3) . . . . ?
N3 C11 C16 C17 -0.9(4) . . . . ?
C8 C3 C4 C5 -0.9(4) . . . . ?
N4 C3 C4 C5 -176.2(2) . . . . ?
C8 C3 C4 C10 176.7(3) . . . . ?
N4 C3 C4 C10 1.4(4) . . . . ?
C27 C28 C29 C30 1.9(4) . . . . ?
C34 C28 C29 C30 -176.9(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C3 C8 C7 C6 -1.7(4) . . . . ?
C9 C8 C7 C6 174.2(3) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C27 C32 C31 C30 -0.3(4) . . . . ?
C33 C32 C31 C30 179.1(2) . . . . ?
C19 C24 C23 C22 0.1(4) . . . . ?
C25 C24 C23 C22 179.8(3) . . . . ?
C11 C16 C15 C14 -0.7(5) . . . . ?
C17 C16 C15 C14 178.3(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C18 C12 C13 C14 -179.7(3) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C26 C20 C21 C22 178.7(3) . . . . ?
C7 C6 C5 C4 1.3(5) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C10 C4 C5 C6 -178.5(3) . . . . ?
C24 C23 C22 C21 0.6(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C16 C15 C14 C13 0.2(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C38 O1 C35 C36 -8.2(9) . . . . ?
O1 C35 C36 C37 9.6(10) . . . . ?
C35 O1 C38 C37 3.5(9) . . . . ?
C35 C36 C37 C38 -6.6(10) . . . . ?
O1 C38 C37 C36 1.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
