# 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_1
_database_code_depnum_ccdc_archive 'CCDC 913699'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122 H186 Cu2 N24 O43 S13'
_chemical_formula_weight         3220.81

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   17.3071(6)
_cell_length_b                   17.3071(6)
_cell_length_c                   28.5287(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8545.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedral
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean 3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37895
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         24.26
_reflns_number_total             3562
_reflns_number_gt                3154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97

_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)+(0.1397P)²+18.8537P] 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         3562
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.29371(3) 0.0360(3) Uani 1 4 d S . .
N1 N 0.11186(17) -0.02978(17) 0.29756(9) 0.0383(7) Uani 1 1 d . . .
C2 C 0.1387(2) -0.0719(3) 0.33346(14) 0.0560(11) Uani 1 1 d . . .
H2 H 0.1045 -0.0887 0.3564 0.067 Uiso 1 1 calc R . .
C3 C 0.2154(3) -0.0909(3) 0.33712(15) 0.0741(15) Uani 1 1 d . . .
H3 H 0.2331 -0.1199 0.3624 0.089 Uiso 1 1 calc R . .
C4 C 0.2655(2) -0.0666(3) 0.30328(16) 0.0728(15) Uani 1 1 d . . .
H4 H 0.3178 -0.0784 0.3056 0.087 Uiso 1 1 calc R . .
C5 C 0.2384(2) -0.0241(2) 0.26529(13) 0.0490(10) Uani 1 1 d . . .
C6 C 0.1613(2) -0.0061(2) 0.26398(12) 0.0400(8) Uani 1 1 d . . .
H6 H 0.1426 0.0233 0.2392 0.048 Uiso 1 1 calc R . .
N7 N 0.29199(19) -0.0020(2) 0.23167(12) 0.0620(10) Uani 1 1 d . . .
H7 H 0.3388 -0.0171 0.2361 0.074 Uiso 1 1 calc R . .
C8 C 0.2789(2) 0.0412(2) 0.19207(13) 0.0477(9) Uani 1 1 d . . .
O9 O 0.21778(17) 0.0699(2) 0.18297(11) 0.0788(11) Uani 1 1 d . . .
N10 N 0.34476(18) 0.0466(2) 0.16533(10) 0.0489(8) Uani 1 1 d . . .
H10 H 0.3842 0.0209 0.1749 0.059 Uiso 1 1 calc R . .
C11 C 0.3547(2) 0.0900(2) 0.12375(12) 0.0424(8) Uani 1 1 d . . .
C12 C 0.4280(2) 0.0953(2) 0.10603(13) 0.0475(9) Uani 1 1 d . . .
H12 H 0.4681 0.0694 0.1209 0.057 Uiso 1 1 calc R . .
C13 C 0.4432(2) 0.1385(2) 0.06638(13) 0.0510(10) Uani 1 1 d . . .
H13 H 0.4932 0.1404 0.0546 0.061 Uiso 1 1 calc R . .
C14 C 0.3850(2) 0.1790(2) 0.04388(12) 0.0441(9) Uani 1 1 d . . .
C15 C 0.3126(2) 0.1729(3) 0.06206(13) 0.0539(10) Uani 1 1 d . . .
H15 H 0.2726 0.1996 0.0474 0.065 Uiso 1 1 calc R . .
C16 C 0.2953(2) 0.1290(3) 0.10126(13) 0.0557(11) Uani 1 1 d . . .
H16 H 0.2448 0.1257 0.1123 0.067 Uiso 1 1 calc R . .
C17 C 0.4016(4) 0.2252(3) 0.0000 0.0496(13) Uani 1 2 d S . .
H17B H 0.4554 0.2409 0.0000 0.060 Uiso 1 2 calc SR . .
H17A H 0.3701 0.2716 0.0000 0.060 Uiso 1 2 calc SR . .
O18 O 0.0000 0.0000 0.21250(16) 0.0410(11) Uani 1 4 d S . .
S19 S 0.0346(3) -0.0202(5) 0.16685(14) 0.0524(10) Uani 0.25 1 d P . .
C20 C 0.0415(9) 0.0659(8) 0.1350(4) 0.107(4) Uani 0.50 1 d P . .
O21A O 0.0000 0.0000 0.4333(3) 0.055(2) Uiso 0.60 4 d SP . .
O21B O 0.0000 0.0000 0.3861(3) 0.029(2) Uiso 0.40 4 d SP . .
S22 S 1.0000 0.5000 0.2500 0.0398(4) Uani 1 4 d S . .
O23 O 0.95142(18) 0.45007(18) 0.27899(12) 0.0687(9) Uani 1 1 d . . .


_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 N1 2.006(3) 2 ?
Cu1 N1 2.006(3) 4 ?
Cu1 N1 2.006(3) . ?
Cu1 N1 2.006(3) 3 ?
Cu1 O18 2.317(5) . ?
N1 C2 1.340(5) . ?
N1 C6 1.348(4) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(5) . ?
C5 N7 1.388(5) . ?
C6 H6 0.9300 . ?
N7 C8 1.374(5) . ?
N7 H7 0.8600 . ?
C8 O9 1.197(5) . ?
C8 N10 1.375(5) . ?
N10 C11 1.414(5) . ?
N10 H10 0.8600 . ?
C11 C12 1.367(5) . ?
C11 C16 1.388(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(5) . ?
C14 C17 1.513(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C14 1.513(5) 11 ?
C17 H17B 0.9700 . ?
C17 H17A 0.9700 . ?
O18 S19 1.475(5) 4 ?
O18 S19 1.475(5) 2 ?
O18 S19 1.475(5) 3 ?
O18 S19 1.475(5) . ?
S19 S19 0.981(6) 4 ?
S19 S19 0.981(6) 2 ?
S19 C20 1.121(11) 4 ?
S19 S19 1.387(8) 3 ?
S19 C20 1.750(14) . ?
S19 C20 1.785(14) 3 ?
S19 C20 2.234(13) 2 ?
C20 S19 1.121(11) 2 ?
C20 S19 1.785(14) 3 ?
C20 C20 1.906(19) 4 ?
C20 C20 1.906(19) 2 ?
C20 S19 2.234(13) 4 ?
O21A O21B 1.344(13) . ?
S22 O23 1.462(3) 3_765 ?
S22 O23 1.462(3) 14_565 ?
S22 O23 1.462(3) 16_645 ?
S22 O23 1.462(3) . ?

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
N1 Cu1 N1 173.74(16) 2 4 ?
N1 Cu1 N1 89.830(9) 2 . ?
N1 Cu1 N1 89.827(9) 4 . ?
N1 Cu1 N1 89.826(9) 2 3 ?
N1 Cu1 N1 89.832(9) 4 3 ?
N1 Cu1 N1 173.74(16) . 3 ?
N1 Cu1 O18 93.13(8) 2 . ?
N1 Cu1 O18 93.13(8) 4 . ?
N1 Cu1 O18 93.13(8) . . ?
N1 Cu1 O18 93.13(8) 3 . ?
C2 N1 C6 119.2(3) . . ?
C2 N1 Cu1 121.0(2) . . ?
C6 N1 Cu1 119.7(2) . . ?
N1 C2 C3 121.6(4) . . ?
N1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 N7 124.7(3) . . ?
C6 C5 C4 118.1(3) . . ?
N7 C5 C4 117.3(3) . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 N7 C5 127.4(3) . . ?
C8 N7 H7 116.3 . . ?
C5 N7 H7 116.3 . . ?
O9 C8 N7 123.4(4) . . ?
O9 C8 N10 125.7(3) . . ?
N7 C8 N10 110.9(3) . . ?
C8 N10 C11 127.1(3) . . ?
C8 N10 H10 116.5 . . ?
C11 N10 H10 116.5 . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 N10 117.3(3) . . ?
C16 C11 N10 123.7(3) . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C17 122.1(4) . . ?
C13 C14 C17 120.9(4) . . ?
C14 C15 C16 123.3(4) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
C14 C17 C14 111.7(4) . 11 ?
C14 C17 H17B 109.3 . . ?
C14 C17 H17B 109.3 11 . ?
C14 C17 H17A 109.3 . . ?
C14 C17 H17A 109.3 11 . ?
H17B C17 H17A 107.9 . . ?
S19 O18 S19 56.1(4) 4 2 ?
S19 O18 S19 38.8(2) 4 3 ?
S19 O18 S19 38.8(2) 2 3 ?
S19 O18 S19 38.8(2) 4 . ?
S19 O18 S19 38.8(2) 2 . ?
S19 O18 S19 56.1(4) 3 . ?
S19 O18 Cu1 151.97(18) 4 . ?
S19 O18 Cu1 151.96(18) 2 . ?
S19 O18 Cu1 151.96(18) 3 . ?
S19 O18 Cu1 151.97(18) . . ?
S19 S19 S19 89.998(2) 4 2 ?
S19 S19 C20 112.6(11) 4 4 ?
S19 S19 C20 116.1(11) 2 4 ?
S19 S19 S19 44.995(1) 4 3 ?
S19 S19 S19 45.0 2 3 ?
C20 S19 S19 125.7(7) 4 3 ?
S19 S19 O18 70.59(12) 4 . ?
S19 S19 O18 70.59(12) 2 . ?
C20 S19 O18 172.0(8) 4 . ?
S19 S19 O18 61.96(18) 3 . ?
S19 S19 C20 106.4(7) 4 . ?
S19 S19 C20 36.2(6) 2 . ?
C20 S19 C20 79.9(9) 4 . ?
S19 S19 C20 68.2(8) 3 . ?
O18 S19 C20 106.5(6) . . ?
S19 S19 C20 34.3(6) 4 3 ?
S19 S19 C20 104.0(7) 2 3 ?
C20 S19 C20 78.3(8) 4 3 ?
S19 S19 C20 65.6(8) 3 3 ?
O18 S19 C20 104.8(6) . 3 ?
C20 S19 C20 99.4(8) . 3 ?
S19 S19 C20 50.8(6) 4 2 ?
S19 S19 C20 48.7(6) 2 2 ?
C20 S19 C20 101.7(10) 4 2 ?
S19 S19 C20 24.1(3) 3 2 ?
O18 S19 C20 86.0(4) . 2 ?
C20 S19 C20 55.6(4) . 2 ?
C20 S19 C20 55.3(4) 3 2 ?
S19 C20 S19 31.1(6) 2 . ?
S19 C20 S19 29.6(5) 2 3 ?
S19 C20 S19 46.2(4) . 3 ?
S19 C20 C20 66.5(7) 2 4 ?
S19 C20 C20 35.4(3) . 4 ?
S19 C20 C20 74.4(3) 3 4 ?
S19 C20 C20 64.7(7) 2 2 ?
S19 C20 C20 75.2(3) . 2 ?
S19 C20 C20 35.2(3) 3 2 ?
C20 C20 C20 90.002(1) 4 2 ?
S19 C20 S19 30.3(5) 2 4 ?
S19 C20 S19 24.9(2) . 4 ?
S19 C20 S19 25.2(2) 3 4 ?
C20 C20 S19 49.2(3) 4 4 ?
C20 C20 S19 50.3(3) 2 4 ?
O23 S22 O23 108.66(14) 3_765 14_565 ?
O23 S22 O23 108.66(14) 3_765 16_645 ?
O23 S22 O23 111.1(3) 14_565 16_645 ?
O23 S22 O23 111.1(3) 3_765 . ?
O23 S22 O23 108.66(14) 14_565 . ?
O23 S22 O23 108.66(14) 16_645 . ?

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
N7 H7 O23 0.86 2.55 3.174(5) 130.3 4_565
N7 H7 O23 0.86 2.08 2.897(5) 159.4 15_445
N10 H10 O23 0.86 2.14 2.954(4) 157.5 15_445

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.26
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.061

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.004 0.001 -0.008 4494.0 1031.5
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 913700'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H146 Cu2 N24 O37 S2'
_chemical_formula_weight         2563.69

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   14.456(5)
_cell_length_b                   20.541(7)
_cell_length_c                   22.843(9)
_cell_angle_alpha                73.881(9)
_cell_angle_beta                 79.477(10)
_cell_angle_gamma                88.620(9)
_cell_volume                     6404(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9735
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean 3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14199
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.94
_diffrn_reflns_theta_max         13.69
_reflns_number_total             3971
_reflns_number_gt                2892
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97

_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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1286P)²+78.9324P] 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         3971
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.2381
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.3071(2) 0.31919(17) 0.15667(16) 0.0486(13) Uiso 1 1 d . . .
S1 S 0.1814(6) 0.0555(5) 0.1752(4) 0.063(3) Uiso 1 1 d . . .
O1W O 0.3422(10) 0.2053(7) 0.1452(7) 0.044(5) Uiso 1 1 d . . .
O2W O 0.2833(11) 0.4342(8) 0.1723(7) 0.058(6) Uiso 1 1 d . . .
N1 N 0.2228(13) 0.3380(12) 0.0913(9) 0.031(6) Uiso 1 1 d . . .
C2 C 0.2180(17) 0.4017(14) 0.0562(12) 0.036(9) Uiso 1 1 d . . .
C3 C 0.1598(19) 0.4171(13) 0.0100(12) 0.041(9) Uiso 1 1 d . . .
C4 C 0.0991(16) 0.3672(13) 0.0055(11) 0.022(8) Uiso 1 1 d . . .
C5 C 0.1086(17) 0.3020(13) 0.0471(12) 0.031(8) Uiso 1 1 d . . .
C6 C 0.1668(18) 0.2852(13) 0.0903(12) 0.035(9) Uiso 1 1 d . . .
C7 C 0.0433(16) 0.2420(13) 0.0414(12) 0.038(9) Uiso 1 1 d . . .
N8 N 0.0225(15) 0.1890(10) 0.1006(10) 0.042(7) Uiso 1 1 d . . .
C9 C -0.047(2) 0.1955(15) 0.1444(13) 0.034(9) Uiso 1 1 d . . .
O10 O -0.1046(12) 0.2432(9) 0.1366(8) 0.055(6) Uiso 1 1 d . . .
N11 N -0.0555(14) 0.1462(10) 0.2000(11) 0.042(7) Uiso 1 1 d . . .
C12 C -0.1235(18) 0.1377(14) 0.2547(12) 0.028(8) Uiso 1 1 d . . .
C13 C -0.1841(18) 0.1935(13) 0.2687(12) 0.039(9) Uiso 1 1 d . . .
C14 C -0.2451(18) 0.1767(14) 0.3247(13) 0.041(9) Uiso 1 1 d . . .
C15 C -0.2534(19) 0.1125(15) 0.3683(13) 0.053(9) Uiso 1 1 d . . .
C16 C -0.1949(17) 0.0572(12) 0.3538(12) 0.029(8) Uiso 1 1 d . . .
C17 C -0.1311(18) 0.0734(14) 0.2969(13) 0.044(9) Uiso 1 1 d . . .
C18 C -0.3297(18) 0.0941(12) 0.4307(12) 0.045(9) Uiso 1 1 d . . .
C19 C -0.4250(18) 0.0846(11) 0.4085(12) 0.030(8) Uiso 1 1 d . . .
C20 C -0.4318(17) 0.0622(11) 0.3573(11) 0.023(8) Uiso 1 1 d . . .
C21 C -0.523(2) 0.0536(13) 0.3442(12) 0.049(9) Uiso 1 1 d . . .
C22 C -0.604(2) 0.0637(13) 0.3871(14) 0.045(9) Uiso 1 1 d . . .
C23 C -0.600(2) 0.0812(13) 0.4417(13) 0.055(9) Uiso 1 1 d . . .
C24 C -0.508(2) 0.0937(12) 0.4524(11) 0.037(9) Uiso 1 1 d . . .
N25 N -0.6901(16) 0.0494(10) 0.3681(9) 0.048(7) Uiso 1 1 d . . .
C26 C 0.228(2) 0.0900(15) 0.3750(14) 0.049(10) Uiso 1 1 d . . .
O27 O 0.2146(11) 0.1253(9) 0.4092(8) 0.047(6) Uiso 1 1 d . . .
N28 N 0.1696(15) 0.0791(10) 0.3368(9) 0.043(7) Uiso 1 1 d . . .
C29 C 0.0812(18) 0.1163(13) 0.3365(11) 0.038(9) Uiso 1 1 d . . .
C30 C 0.099(2) 0.1915(13) 0.2980(12) 0.038(9) Uiso 1 1 d . . .
C31 C 0.0205(18) 0.2312(14) 0.3056(11) 0.035(8) Uiso 1 1 d . . .
C32 C 0.0302(17) 0.3012(13) 0.2658(11) 0.028(8) Uiso 1 1 d . . .
C33 C 0.115(2) 0.3274(13) 0.2258(12) 0.039(9) Uiso 1 1 d . . .
N34 N 0.1874(13) 0.2801(11) 0.2225(8) 0.024(6) Uiso 1 1 d . . .
C35 C 0.1853(17) 0.2137(13) 0.2573(11) 0.024(8) Uiso 1 1 d . . .
N36 N 0.4241(13) 0.3586(11) 0.0878(9) 0.033(7) Uiso 1 1 d . . .
C37 C 0.4780(19) 0.4045(13) 0.0957(11) 0.030(8) Uiso 1 1 d . . .
C38 C 0.5571(17) 0.4248(12) 0.0484(12) 0.020(8) Uiso 1 1 d . . .
C39 C 0.5813(17) 0.3987(13) -0.0032(12) 0.035(9) Uiso 1 1 d . . .
C40 C 0.5169(18) 0.3484(13) -0.0054(11) 0.032(8) Uiso 1 1 d . . .
C41 C 0.4374(17) 0.3255(12) 0.0431(12) 0.026(8) Uiso 1 1 d . . .
C42 C 0.6261(15) 0.4807(11) 0.0499(11) 0.025(8) Uiso 1 1 d . . .
N43 N 0.6142(12) 0.4867(9) 0.1144(9) 0.024(6) Uiso 1 1 d . . .
C44 C 0.6522(19) 0.4382(14) 0.1551(13) 0.034(9) Uiso 1 1 d . . .
O45 O 0.7078(12) 0.3934(9) 0.1448(7) 0.052(6) Uiso 1 1 d . . .
N46 N 0.6169(13) 0.4378(10) 0.2166(11) 0.042(7) Uiso 1 1 d . . .
C47 C 0.6501(18) 0.4014(12) 0.2716(12) 0.026(8) Uiso 1 1 d . . .
C48 C 0.5872(17) 0.3986(12) 0.3291(13) 0.030(8) Uiso 1 1 d . . .
C49 C 0.6183(18) 0.3662(12) 0.3838(12) 0.030(8) Uiso 1 1 d . . .
C50 C 0.710(2) 0.3363(13) 0.3848(14) 0.046(9) Uiso 1 1 d . . .
C51 C 0.7676(17) 0.3404(12) 0.3280(13) 0.028(8) Uiso 1 1 d . . .
C52 C 0.7413(19) 0.3715(13) 0.2702(12) 0.043(9) Uiso 1 1 d . . .
C53 C 0.7326(19) 0.3044(13) 0.4492(12) 0.048(9) Uiso 1 1 d . . .
C54 C -0.1618(18) 0.2883(14) 0.4457(11) 0.027(8) Uiso 1 1 d . . .
C55 C -0.0955(19) 0.3443(12) 0.4200(11) 0.031(8) Uiso 1 1 d . . .
C56 C 0.000(2) 0.3315(15) 0.4195(12) 0.052(9) Uiso 1 1 d . . .
C57 C 0.030(2) 0.2639(15) 0.4376(12) 0.043(9) Uiso 1 1 d . . .
C58 C -0.038(2) 0.2081(13) 0.4631(11) 0.037(9) Uiso 1 1 d . . .
C59 C -0.1352(18) 0.2221(13) 0.4661(10) 0.028(8) Uiso 1 1 d . . .
N60 N 0.1250(17) 0.2440(10) 0.4338(9) 0.038(7) Uiso 1 1 d . . .
C61 C 0.208(2) 0.2858(18) 0.4190(12) 0.054(10) Uiso 1 1 d . . .
O62 O 0.2016(11) 0.3497(10) 0.4106(7) 0.050(6) Uiso 1 1 d . . .
N63 N 0.2875(16) 0.2509(10) 0.4133(9) 0.044(7) Uiso 1 1 d . . .
C64 C 0.3795(17) 0.2896(11) 0.3883(11) 0.026(8) Uiso 1 1 d . . .
C65 C 0.4163(18) 0.2826(11) 0.3223(11) 0.017(8) Uiso 1 1 d . . .
C66 C 0.3580(17) 0.3111(12) 0.2792(12) 0.028(8) Uiso 1 1 d . . .
N67 N 0.3931(14) 0.2957(9) 0.2235(9) 0.029(6) Uiso 1 1 d . . .
C68 C 0.479(2) 0.2700(13) 0.2067(12) 0.047(9) Uiso 1 1 d . . .
C69 C 0.5343(16) 0.2465(11) 0.2553(12) 0.031(8) Uiso 1 1 d . . .
C70 C 0.5038(18) 0.2520(12) 0.3156(12) 0.033(8) Uiso 1 1 d . . .
Cu2 Cu 0.3559(2) 0.81538(17) 0.13261(16) 0.0506(13) Uiso 1 1 d . . .
S2 S 0.5596(6) 0.4461(4) 0.7842(4) 0.042(3) Uiso 1 1 d . . .
O3W O 0.3688(10) 0.9380(8) 0.1217(7) 0.045(5) Uiso 1 1 d . . .
O4W O 0.3311(10) 0.6979(7) 0.1323(7) 0.039(5) Uiso 1 1 d . . .
N71 N 0.2372(13) 0.8071(10) 0.1979(9) 0.023(6) Uiso 1 1 d . . .
C72 C 0.161(2) 0.7676(12) 0.1998(12) 0.035(9) Uiso 1 1 d . . .
C73 C 0.0853(18) 0.7548(12) 0.2478(13) 0.040(9) Uiso 1 1 d . . .
C74 C 0.0836(16) 0.7818(12) 0.3005(11) 0.021(8) Uiso 1 1 d . . .
C75 C 0.163(2) 0.8259(13) 0.2937(13) 0.043(9) Uiso 1 1 d . . .
C76 C 0.240(2) 0.8380(13) 0.2435(15) 0.058(10) Uiso 1 1 d . . .
C77 C 0.1673(18) 0.8574(13) 0.3462(12) 0.048(9) Uiso 1 1 d . . .
N78 N 0.2369(15) 0.8164(10) 0.3829(9) 0.036(7) Uiso 1 1 d . . .
C79 C 0.325(2) 0.8471(16) 0.3811(12) 0.040(9) Uiso 1 1 d . . .
O80 O 0.3452(11) 0.9088(9) 0.3543(7) 0.044(6) Uiso 1 1 d . . .
N81 N 0.3862(15) 0.7976(10) 0.4101(9) 0.035(7) Uiso 1 1 d . . .
C82 C 0.4811(18) 0.8101(15) 0.4179(11) 0.026(8) Uiso 1 1 d . . .
C83 C 0.5254(19) 0.8728(13) 0.3914(11) 0.033(8) Uiso 1 1 d . . .
C84 C 0.6193(19) 0.8758(13) 0.3987(11) 0.029(8) Uiso 1 1 d . . .
C85 C 0.6634(19) 0.8192(15) 0.4263(12) 0.037(9) Uiso 1 1 d . . .
C86 C 0.615(2) 0.7557(13) 0.4530(11) 0.043(9) Uiso 1 1 d . . .
C87 C 0.5186(19) 0.7503(13) 0.4484(11) 0.033(8) Uiso 1 1 d . . .
C88 C 0.7678(17) 0.8199(11) 0.4326(11) 0.031(8) Uiso 1 1 d . . .
C89 C 0.8294(19) 0.8483(13) 0.3673(13) 0.042(9) Uiso 1 1 d . . .
C90 C 0.9080(18) 0.8919(12) 0.3580(11) 0.025(8) Uiso 1 1 d . . .
C91 C 0.9652(18) 0.9192(12) 0.2981(13) 0.041(9) Uiso 1 1 d . . .
C92 C 0.9391(19) 0.8985(13) 0.2474(13) 0.040(9) Uiso 1 1 d . . .
C93 C 0.8617(18) 0.8512(13) 0.2561(12) 0.034(8) Uiso 1 1 d . . .
C94 C 0.8073(16) 0.8288(11) 0.3162(13) 0.026(8) Uiso 1 1 d . . .
N95 N 0.9950(13) 0.9284(10) 0.1894(11) 0.035(7) Uiso 1 1 d . . .
C96 C 0.997(2) 0.9117(17) 0.1341(14) 0.048(10) Uiso 1 1 d . . .
O97 O 0.9608(11) 0.8585(9) 0.1321(7) 0.047(6) Uiso 1 1 d . . .
N98 N 0.0498(15) 0.9550(11) 0.0837(11) 0.054(7) Uiso 1 1 d . . .
C99 C 0.0646(17) 0.9372(12) 0.0239(12) 0.042(9) Uiso 1 1 d . . .
C100 C 0.1482(17) 0.8869(12) 0.0231(12) 0.032(8) Uiso 1 1 d . . .
C101 C 0.207(2) 0.8792(13) 0.0658(12) 0.034(9) Uiso 1 1 d . . .
N102 N 0.2781(14) 0.8371(10) 0.0641(9) 0.032(7) Uiso 1 1 d . . .
C103 C 0.2964(19) 0.8015(14) 0.0210(14) 0.056(9) Uiso 1 1 d . . .
C104 C 0.235(2) 0.8100(13) -0.0235(12) 0.047(9) Uiso 1 1 d . . .
C105 C 0.1572(17) 0.8520(12) -0.0237(11) 0.031(8) Uiso 1 1 d . . .
N106 N 0.4362(14) 0.7969(11) 0.2020(9) 0.033(7) Uiso 1 1 d . . .
C107 C 0.4211(17) 0.7392(13) 0.2483(13) 0.034(8) Uiso 1 1 d . . .
C108 C 0.4788(19) 0.7228(13) 0.2939(12) 0.034(8) Uiso 1 1 d . . .
C109 C 0.5553(17) 0.7673(13) 0.2904(11) 0.027(8) Uiso 1 1 d . . .
C110 C 0.5717(18) 0.8236(13) 0.2377(13) 0.042(9) Uiso 1 1 d . . .
C111 C 0.5115(19) 0.8430(13) 0.1932(12) 0.042(9) Uiso 1 1 d . . .
C112 C 0.4663(17) 0.6596(13) 0.3466(11) 0.030(8) Uiso 1 1 d . . .
N113 N 0.3841(15) 0.6177(9) 0.3486(9) 0.030(6) Uiso 1 1 d . . .
C114 C 0.300(2) 0.6288(16) 0.3842(13) 0.050(10) Uiso 1 1 d . . .
O115 O 0.2859(11) 0.6742(9) 0.4115(8) 0.045(6) Uiso 1 1 d . . .
N116 N 0.2313(16) 0.5798(10) 0.3896(9) 0.040(7) Uiso 1 1 d . . .
C117 C 0.132(2) 0.5852(14) 0.4104(11) 0.036(9) Uiso 1 1 d . . .
C118 C 0.0874(19) 0.6390(13) 0.4299(11) 0.032(8) Uiso 1 1 d . . .
C119 C -0.0100(19) 0.6326(12) 0.4474(10) 0.024(8) Uiso 1 1 d . . .
C120 C -0.0648(19) 0.5805(14) 0.4439(11) 0.036(9) Uiso 1 1 d . . .
C121 C -0.019(2) 0.5247(14) 0.4242(12) 0.052(9) Uiso 1 1 d . . .
C122 C 0.080(2) 0.5269(13) 0.4097(11) 0.043(9) Uiso 1 1 d . . .
C123 C -0.1732(19) 0.5770(12) 0.4614(12) 0.046(9) Uiso 1 1 d . . .
C124 C -0.2098(18) 0.5915(14) 0.3995(13) 0.042(9) Uiso 1 1 d . . .
C125 C -0.1900(19) 0.6523(15) 0.3527(15) 0.059(10) Uiso 1 1 d . . .
C126 C -0.2256(17) 0.6660(12) 0.2963(11) 0.026(8) Uiso 1 1 d . . .
C127 C -0.2836(18) 0.6144(15) 0.2907(13) 0.039(9) Uiso 1 1 d . . .
C128 C -0.3044(17) 0.5554(14) 0.3330(13) 0.037(9) Uiso 1 1 d . . .
C129 C -0.2705(19) 0.5390(14) 0.3908(14) 0.062(10) Uiso 1 1 d . . .
N130 N -0.3250(13) 0.6244(10) 0.2355(11) 0.038(7) Uiso 1 1 d . . .
C131 C -0.290(2) 0.6663(15) 0.1790(15) 0.049(9) Uiso 1 1 d . . .
O132 O -0.2190(13) 0.7071(9) 0.1646(8) 0.058(6) Uiso 1 1 d . . .
N133 N -0.3416(13) 0.6604(9) 0.1344(10) 0.032(6) Uiso 1 1 d . . .
C134 C -0.3109(16) 0.7026(12) 0.0695(11) 0.028(8) Uiso 1 1 d . . .
C135 C 0.6249(19) 0.7628(13) 0.0533(12) 0.034(8) Uiso 1 1 d . . .
C136 C 0.534(2) 0.7642(13) 0.0901(11) 0.035(9) Uiso 1 1 d . . .
N137 N 0.4742(14) 0.8157(11) 0.0721(10) 0.038(7) Uiso 1 1 d . . .
C138 C 0.506(2) 0.8693(14) 0.0211(14) 0.059(10) Uiso 1 1 d . . .
C139 C 0.597(2) 0.8672(13) -0.0181(12) 0.043(9) Uiso 1 1 d . . .
C140 C 0.6605(17) 0.8123(13) -0.0033(12) 0.033(8) Uiso 1 1 d . . .
O141 O 0.2128(12) 0.0120(9) 0.1339(8) 0.076(6) Uiso 1 1 d . . .
O142 O 0.2346(13) 0.0384(9) 0.2246(9) 0.088(7) Uiso 1 1 d . . .
O143 O 0.2009(12) 0.1261(9) 0.1382(8) 0.064(6) Uiso 1 1 d . . .
O144 O 0.0797(16) 0.0477(10) 0.1965(9) 0.104(8) Uiso 1 1 d . . .
O145 O 0.5077(11) 0.4182(8) 0.8483(8) 0.047(6) Uiso 1 1 d . . .
O146 O 0.6442(12) 0.4069(8) 0.7725(7) 0.053(6) Uiso 1 1 d . . .
O147 O 0.4975(11) 0.4462(8) 0.7406(7) 0.050(6) Uiso 1 1 d . . .
O148 O 0.5861(10) 0.5180(8) 0.7742(7) 0.042(5) Uiso 1 1 d . . .
O149 O 0.4032(15) 0.9821(11) 0.2282(10) 0.128(9) Uiso 1 1 d . . .
O150 O 0.9829(14) 0.7241(10) 0.1281(9) 0.103(8) Uiso 1 1 d . . .
O151 O 0.1616(13) 0.6653(9) 0.0991(8) 0.084(7) Uiso 1 1 d . . .
O152 O 0.9963(15) 0.4952(10) 0.1010(10) 0.115(8) Uiso 1 1 d . . .
O153 O 0.8883(13) 0.3850(9) 0.0927(9) 0.091(7) Uiso 1 1 d . . .
O154 O 0.8488(13) 0.4225(10) 0.9711(9) 0.095(7) Uiso 1 1 d . . .
O155 O 0.3044(12) 0.4654(9) 0.3495(8) 0.076(7) Uiso 1 1 d . . .
O156 O 0.0597(18) 0.5016(13) 0.2527(12) 0.170(11) Uiso 1 1 d . . .
O157 O 0.6958(14) 0.2619(10) 0.1342(9) 0.101(7) Uiso 1 1 d . . .

_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 N1 2.05(2) . ?
Cu1 N34 2.085(19) . ?
Cu1 N67 2.089(19) . ?
Cu1 N36 2.09(2) . ?
S1 O142 1.440(19) . ?
S1 O144 1.46(2) . ?
S1 O143 1.466(17) . ?
S1 O141 1.478(18) . ?
N1 C2 1.34(2) . ?
N1 C6 1.38(2) . ?
C2 C3 1.43(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.43(3) . ?
C5 C6 1.38(3) . ?
C5 C7 1.62(3) . ?
C7 N8 1.47(3) . ?
N8 C9 1.31(3) . ?
C9 O10 1.27(3) . ?
C9 N11 1.37(3) . ?
N11 C12 1.41(2) . ?
C12 C17 1.40(3) . ?
C12 C13 1.49(3) . ?
C13 C14 1.38(3) . ?
C14 C15 1.41(3) . ?
C15 C16 1.47(3) . ?
C15 C18 1.59(3) . ?
C16 C17 1.41(3) . ?
C18 C19 1.59(3) . ?
C19 C20 1.39(3) . ?
C19 C24 1.46(3) . ?
C20 C21 1.42(3) . ?
C21 C22 1.44(3) . ?
C22 C23 1.40(3) . ?
C22 N25 1.45(3) . ?
C23 C24 1.43(3) . ?
N25 C26 1.44(3) 1_455 ?
C26 O27 1.19(3) . ?
C26 N28 1.39(3) . ?
C26 N25 1.44(3) 1_655 ?
N28 C29 1.47(3) . ?
C29 C30 1.55(3) . ?
C30 C31 1.40(3) . ?
C30 C35 1.41(3) . ?
C31 C32 1.47(3) . ?
C32 C33 1.41(3) . ?
C33 N34 1.41(2) . ?
N34 C35 1.37(2) . ?
N36 C37 1.31(2) . ?
N36 C41 1.36(2) . ?
C37 C38 1.40(3) . ?
C38 C39 1.41(3) . ?
C38 C42 1.55(3) . ?
C39 C40 1.42(3) . ?
C40 C41 1.43(3) . ?
C42 N43 1.49(2) . ?
N43 C44 1.34(3) . ?
C44 O45 1.25(3) . ?
C44 N46 1.40(3) . ?
N46 C47 1.43(3) . ?
C47 C52 1.44(3) . ?
C47 C48 1.44(3) . ?
C48 C49 1.39(3) . ?
C49 C50 1.44(3) . ?
C50 C51 1.39(3) . ?
C50 C53 1.53(3) . ?
C51 C52 1.41(3) . ?
C53 C54 1.55(3) 1_655 ?
C54 C59 1.38(3) . ?
C54 C55 1.43(3) . ?
C54 C53 1.55(3) 1_455 ?
C55 C56 1.39(3) . ?
C56 C57 1.42(3) . ?
C57 N60 1.41(3) . ?
C57 C58 1.45(3) . ?
C58 C59 1.42(3) . ?
N60 C61 1.43(3) . ?
C61 O62 1.28(3) . ?
C61 N63 1.35(3) . ?
N63 C64 1.50(2) . ?
C64 C65 1.55(3) . ?
C65 C70 1.40(3) . ?
C65 C66 1.41(3) . ?
C66 N67 1.40(2) . ?
N67 C68 1.37(3) . ?
C68 C69 1.46(3) . ?
C69 C70 1.40(3) . ?
Cu2 N137 1.99(2) . ?
Cu2 N71 2.034(19) . ?
Cu2 N102 2.04(2) . ?
Cu2 N106 2.08(2) . ?
S2 O147 1.456(15) . ?
S2 O146 1.473(16) . ?
S2 O148 1.479(15) . ?
S2 O145 1.480(15) . ?
N71 C76 1.37(3) . ?
N71 C72 1.37(2) . ?
C72 C73 1.37(3) . ?
C73 C74 1.45(3) . ?
C74 C75 1.44(3) . ?
C75 C76 1.41(3) . ?
C75 C77 1.52(3) . ?
C77 N78 1.52(3) . ?
N78 C79 1.42(3) . ?
C79 O80 1.26(3) . ?
C79 N81 1.43(3) . ?
N81 C82 1.45(3) . ?
C82 C83 1.38(3) . ?
C82 C87 1.38(3) . ?
C83 C84 1.40(3) . ?
C84 C85 1.36(3) . ?
C85 C86 1.42(3) . ?
C85 C88 1.54(3) . ?
C86 C87 1.42(3) . ?
C88 C89 1.55(3) . ?
C89 C90 1.41(3) . ?
C89 C94 1.42(3) . ?
C90 C91 1.43(3) . ?
C91 C92 1.45(3) . ?
C92 N95 1.40(3) . ?
C92 C93 1.45(3) . ?
C93 C94 1.41(3) . ?
N95 C96 1.39(3) . ?
C96 O97 1.24(3) . ?
C96 N98 1.36(3) 1_655 ?
N98 C96 1.36(3) 1_455 ?
N98 C99 1.49(3) . ?
C99 C100 1.57(3) . ?
C100 C101 1.38(3) . ?
C100 C105 1.43(3) . ?
C101 N102 1.33(2) . ?
N102 C103 1.37(3) . ?
C103 C104 1.44(3) . ?
C104 C105 1.40(3) . ?
N106 C107 1.34(2) . ?
N106 C111 1.41(3) . ?
C107 C108 1.42(3) . ?
C108 C109 1.43(3) . ?
C108 C112 1.49(3) . ?
C109 C110 1.41(3) . ?
C110 C111 1.43(3) . ?
C112 N113 1.47(2) . ?
N113 C114 1.38(3) . ?
C114 O115 1.25(3) . ?
C114 N116 1.40(3) . ?
N116 C117 1.44(3) . ?
C117 C118 1.40(3) . ?
C117 C122 1.43(3) . ?
C118 C119 1.39(3) . ?
C119 C120 1.38(3) . ?
C120 C121 1.45(3) . ?
C120 C123 1.54(3) . ?
C121 C122 1.41(3) . ?
C123 C124 1.55(3) . ?
C124 C125 1.40(3) . ?
C124 C129 1.48(3) . ?
C125 C126 1.43(3) . ?
C126 C127 1.41(3) . ?
C127 C128 1.32(3) . ?
C127 N130 1.46(3) . ?
C128 C129 1.44(3) . ?
N130 C131 1.35(3) . ?
C131 O132 1.28(3) . ?
C131 N133 1.40(3) . ?
N133 C134 1.49(2) . ?
C134 C135 1.53(3) 1_455 ?
C135 C140 1.42(3) . ?
C135 C136 1.43(3) . ?
C135 C134 1.53(3) 1_655 ?
C136 N137 1.37(2) . ?
N137 C138 1.38(3) . ?
C138 C139 1.45(3) . ?
C139 C140 1.44(3) . ?

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
N1 Cu1 N34 87.5(7) . . ?
N1 Cu1 N67 177.6(8) . . ?
N34 Cu1 N67 92.0(8) . . ?
N1 Cu1 N36 90.3(8) . . ?
N34 Cu1 N36 177.7(8) . . ?
N67 Cu1 N36 90.2(8) . . ?
O142 S1 O144 113.8(13) . . ?
O142 S1 O143 110.7(12) . . ?
O144 S1 O143 106.9(12) . . ?
O142 S1 O141 107.8(12) . . ?
O144 S1 O141 110.0(13) . . ?
O143 S1 O141 107.4(12) . . ?
C2 N1 C6 124(2) . . ?
C2 N1 Cu1 118.7(19) . . ?
C6 N1 Cu1 117.5(18) . . ?
N1 C2 C3 121(2) . . ?
C4 C3 C2 120(2) . . ?
C3 C4 C5 113(2) . . ?
C6 C5 C4 127(3) . . ?
C6 C5 C7 117(2) . . ?
C4 C5 C7 115(2) . . ?
N1 C6 C5 115(2) . . ?
N8 C7 C5 111(2) . . ?
C9 N8 C7 121(2) . . ?
O10 C9 N8 123(3) . . ?
O10 C9 N11 121(3) . . ?
N8 C9 N11 116(3) . . ?
C9 N11 C12 130(3) . . ?
C17 C12 N11 116(3) . . ?
C17 C12 C13 120(3) . . ?
N11 C12 C13 123(2) . . ?
C14 C13 C12 116(2) . . ?
C13 C14 C15 125(3) . . ?
C14 C15 C16 119(3) . . ?
C14 C15 C18 123(3) . . ?
C16 C15 C18 117(2) . . ?
C17 C16 C15 117(2) . . ?
C12 C17 C16 123(3) . . ?
C19 C18 C15 104(2) . . ?
C20 C19 C24 122(2) . . ?
C20 C19 C18 125(2) . . ?
C24 C19 C18 112(2) . . ?
C19 C20 C21 119(2) . . ?
C20 C21 C22 119(3) . . ?
C23 C22 C21 124(3) . . ?
C23 C22 N25 125(3) . . ?
C21 C22 N25 111(3) . . ?
C22 C23 C24 117(3) . . ?
C23 C24 C19 119(2) . . ?
C26 N25 C22 121(2) 1_455 . ?
O27 C26 N28 127(3) . . ?
O27 C26 N25 125(3) . 1_655 ?
N28 C26 N25 108(3) . 1_655 ?
C26 N28 C29 117(2) . . ?
N28 C29 C30 111(2) . . ?
C31 C30 C35 126(3) . . ?
C31 C30 C29 113(3) . . ?
C35 C30 C29 121(3) . . ?
C30 C31 C32 115(2) . . ?
C33 C32 C31 122(2) . . ?
C32 C33 N34 115(2) . . ?
C35 N34 C33 127(2) . . ?
C35 N34 Cu1 119.2(17) . . ?
C33 N34 Cu1 113.9(17) . . ?
N34 C35 C30 114(2) . . ?
C37 N36 C41 129(2) . . ?
C37 N36 Cu1 119(2) . . ?
C41 N36 Cu1 111.8(18) . . ?
N36 C37 C38 114(2) . . ?
C37 C38 C39 125(3) . . ?
C37 C38 C42 120(2) . . ?
C39 C38 C42 114(2) . . ?
C38 C39 C40 115(2) . . ?
C39 C40 C41 121(2) . . ?
N36 C41 C40 116(2) . . ?
N43 C42 C38 109.2(19) . . ?
C44 N43 C42 117(2) . . ?
O45 C44 N43 129(3) . . ?
O45 C44 N46 119(3) . . ?
N43 C44 N46 112(3) . . ?
C44 N46 C47 128(2) . . ?
N46 C47 C52 123(2) . . ?
N46 C47 C48 115(2) . . ?
C52 C47 C48 122(3) . . ?
C49 C48 C47 117(2) . . ?
C48 C49 C50 123(2) . . ?
C51 C50 C49 118(3) . . ?
C51 C50 C53 127(3) . . ?
C49 C50 C53 116(3) . . ?
C50 C51 C52 123(3) . . ?
C51 C52 C47 117(2) . . ?
C50 C53 C54 111(2) . 1_655 ?
C59 C54 C55 123(2) . . ?
C59 C54 C53 120(2) . 1_455 ?
C55 C54 C53 117(2) . 1_455 ?
C56 C55 C54 118(2) . . ?
C55 C56 C57 121(3) . . ?
N60 C57 C56 126(3) . . ?
N60 C57 C58 114(3) . . ?
C56 C57 C58 120(3) . . ?
C59 C58 C57 119(2) . . ?
C54 C59 C58 119(2) . . ?
C57 N60 C61 128(3) . . ?
O62 C61 N63 127(3) . . ?
O62 C61 N60 120(3) . . ?
N63 C61 N60 113(3) . . ?
C61 N63 C64 119(2) . . ?
N63 C64 C65 108.2(19) . . ?
C70 C65 C66 132(2) . . ?
C70 C65 C64 114(2) . . ?
C66 C65 C64 114(2) . . ?
N67 C66 C65 109(2) . . ?
C68 N67 C66 128(2) . . ?
C68 N67 Cu1 116.3(18) . . ?
C66 N67 Cu1 116.1(17) . . ?
N67 C68 C69 116(2) . . ?
C70 C69 C68 122(2) . . ?
C65 C70 C69 112(2) . . ?
N137 Cu2 N71 175.3(9) . . ?
N137 Cu2 N102 91.7(9) . . ?
N71 Cu2 N102 90.7(8) . . ?
N137 Cu2 N106 88.2(8) . . ?
N71 Cu2 N106 89.5(8) . . ?
N102 Cu2 N106 178.0(9) . . ?
O147 S2 O146 111.2(10) . . ?
O147 S2 O148 105.8(10) . . ?
O146 S2 O148 110.2(10) . . ?
O147 S2 O145 109.5(10) . . ?
O146 S2 O145 110.6(10) . . ?
O148 S2 O145 109.5(10) . . ?
C76 N71 C72 121(2) . . ?
C76 N71 Cu2 116.5(19) . . ?
C72 N71 Cu2 122.1(18) . . ?
C73 C72 N71 123(2) . . ?
C72 C73 C74 121(2) . . ?
C75 C74 C73 114(2) . . ?
C76 C75 C74 124(3) . . ?
C76 C75 C77 118(3) . . ?
C74 C75 C77 117(3) . . ?
N71 C76 C75 118(3) . . ?
N78 C77 C75 106(2) . . ?
C79 N78 C77 119(2) . . ?
O80 C79 N78 123(3) . . ?
O80 C79 N81 127(3) . . ?
N78 C79 N81 111(3) . . ?
C79 N81 C82 126(2) . . ?
C83 C82 C87 128(3) . . ?
C83 C82 N81 121(3) . . ?
C87 C82 N81 110(3) . . ?
C82 C83 C84 115(3) . . ?
C85 C84 C83 121(3) . . ?
C84 C85 C86 122(3) . . ?
C84 C85 C88 123(3) . . ?
C86 C85 C88 115(3) . . ?
C85 C86 C87 119(3) . . ?
C82 C87 C86 115(2) . . ?
C85 C88 C89 109(2) . . ?
C90 C89 C94 119(3) . . ?
C90 C89 C88 121(3) . . ?
C94 C89 C88 119(3) . . ?
C89 C90 C91 122(2) . . ?
C90 C91 C92 116(2) . . ?
N95 C92 C93 123(3) . . ?
N95 C92 C91 114(3) . . ?
C93 C92 C91 123(3) . . ?
C94 C93 C92 117(2) . . ?
C93 C94 C89 122(2) . . ?
C96 N95 C92 128(3) . . ?
O97 C96 N98 123(3) . 1_655 ?
O97 C96 N95 123(3) . . ?
N98 C96 N95 114(3) 1_655 . ?
C96 N98 C99 118(3) 1_455 . ?
N98 C99 C100 108(2) . . ?
C101 C100 C105 125(3) . . ?
C101 C100 C99 120(3) . . ?
C105 C100 C99 116(2) . . ?
N102 C101 C100 119(2) . . ?
C101 N102 C103 123(2) . . ?
C101 N102 Cu2 120.1(19) . . ?
C103 N102 Cu2 117.0(19) . . ?
N102 C103 C104 118(2) . . ?
C105 C104 C103 123(3) . . ?
C104 C105 C100 113(2) . . ?
C107 N106 C111 124(2) . . ?
C107 N106 Cu2 119.5(19) . . ?
C111 N106 Cu2 116.6(18) . . ?
N106 C107 C108 121(2) . . ?
C107 C108 C109 120(3) . . ?
C107 C108 C112 124(3) . . ?
C109 C108 C112 116(3) . . ?
C110 C109 C108 116(2) . . ?
C109 C110 C111 125(2) . . ?
N106 C111 C110 115(2) . . ?
N113 C112 C108 113(2) . . ?
C114 N113 C112 117(2) . . ?
O115 C114 N113 126(3) . . ?
O115 C114 N116 122(3) . . ?
N113 C114 N116 111(3) . . ?
C114 N116 C117 125(2) . . ?
C118 C117 C122 122(3) . . ?
C118 C117 N116 127(3) . . ?
C122 C117 N116 111(3) . . ?
C119 C118 C117 116(3) . . ?
C120 C119 C118 125(3) . . ?
C119 C120 C121 119(3) . . ?
C119 C120 C123 124(3) . . ?
C121 C120 C123 118(3) . . ?
C122 C121 C120 118(3) . . ?
C121 C122 C117 120(3) . . ?
C120 C123 C124 106(2) . . ?
C125 C124 C129 119(3) . . ?
C125 C124 C123 123(3) . . ?
C129 C124 C123 118(3) . . ?
C124 C125 C126 123(3) . . ?
C127 C126 C125 116(2) . . ?
C128 C127 C126 125(3) . . ?
C128 C127 N130 115(3) . . ?
C126 C127 N130 120(3) . . ?
C127 C128 C129 122(3) . . ?
C128 C129 C124 116(3) . . ?
C131 N130 C127 125(3) . . ?
O132 C131 N130 127(3) . . ?
O132 C131 N133 121(3) . . ?
N130 C131 N133 112(3) . . ?
C131 N133 C134 118(2) . . ?
N133 C134 C135 111(2) . 1_455 ?
C140 C135 C136 124(3) . . ?
C140 C135 C134 114(2) . 1_655 ?
C136 C135 C134 121(2) . 1_655 ?
N137 C136 C135 120(2) . . ?
C136 N137 C138 119(2) . . ?
C136 N137 Cu2 115.4(18) . . ?
C138 N137 Cu2 124(2) . . ?
N137 C138 C139 121(2) . . ?
C140 C139 C138 122(2) . . ?
C135 C140 C139 113(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        13.69
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.079
