# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_aaaa
_database_code_depnum_ccdc_archive 'CCDC 1525013'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_audit_creation_date             2016-05-21
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H14 N5 O5 S Zn, N O3'
_chemical_formula_sum            'C12 H14 N6 O8 S Zn'
_chemical_formula_weight         467.74
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.633(15)
_cell_length_b                   27.01(5)
_cell_length_c                   10.461(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.38(10)
_cell_angle_gamma                90.00
_cell_volume                     1758(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.82
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1637
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.251
_diffrn_measured_fraction_theta_max 0.251
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                631
_reflns_number_total             891
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         891
_refine_ls_number_restraints     750
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1133
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3252
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.1642(5) -0.08956(6) 0.1944(4) 0.0321(15) Uani 1 1 d U . .
S1 S 0.2249(11) -0.17481(14) 0.2446(9) 0.0309(19) Uani 1 1 d U . .
O1 O 0.202(2) -0.0165(4) 0.2145(19) 0.033(3) Uani 1 1 d U . .
O2 O 0.302(3) -0.0803(4) 0.074(2) 0.041(4) Uani 1 1 d U . .
H2A H 0.3016 -0.0497 0.0541 0.062 Uiso 1 1 d R . .
H2B H 0.2301 -0.0964 -0.0118 0.062 Uiso 1 1 d R . .
O3 O -0.149(3) -0.0837(4) 0.005(2) 0.030(3) Uani 1 1 d U . .
O4 O -0.217(3) -0.0491(4) 0.148(2) 0.047(4) Uani 1 1 d U . .
O5 O -0.416(3) -0.0329(4) -0.094(2) 0.050(5) Uani 1 1 d U . .
O6 O 0.356(2) -0.1274(4) 0.794(2) 0.033(3) Uani 1 1 d U . .
O7 O 0.379(3) -0.1671(4) 0.982(3) 0.041(4) Uani 1 1 d U . .
O8 O 0.389(2) -0.2075(4) 0.808(2) 0.038(3) Uani 1 1 d U . .
N1 N 0.330(3) -0.2171(5) 0.506(3) 0.041(4) Uani 1 1 d U . .
H1A H 0.3565 -0.2173 0.5976 0.049 Uiso 1 1 calc R . .
H1B H 0.3288 -0.2444 0.4630 0.049 Uiso 1 1 calc R . .
N2 N 0.293(3) -0.1341(4) 0.501(2) 0.032(3) Uani 1 1 d U . .
H2 H 0.3206 -0.1364 0.5927 0.038 Uiso 1 1 calc R . .
N3 N 0.253(3) -0.0875(4) 0.433(3) 0.031(3) Uani 1 1 d U . .
N4 N 0.184(3) 0.0624(4) 0.277(3) 0.036(3) Uani 1 1 d U . .
H4 H 0.1673 0.0706 0.1911 0.043 Uiso 1 1 calc R . .
N5 N -0.270(4) -0.0563(5) 0.016(3) 0.037(4) Uani 1 1 d U . .
N6 N 0.372(3) -0.1667(5) 0.861(3) 0.028(3) Uani 1 1 d U . .
C1 C 0.290(4) -0.1750(5) 0.430(3) 0.031(3) Uani 1 1 d U . .
C2 C 0.272(4) -0.0515(5) 0.516(3) 0.034(3) Uani 1 1 d U . .
H2C H 0.3072 -0.0577 0.6156 0.040 Uiso 1 1 calc R . .
C3 C 0.238(4) 0.0026(5) 0.459(3) 0.031(3) Uani 1 1 d U . .
C4 C 0.204(4) 0.0139(5) 0.309(3) 0.032(3) Uani 1 1 d U . .
C5 C 0.246(4) 0.0370(5) 0.553(3) 0.033(3) Uani 1 1 d U . .
H5 H 0.2740 0.0275 0.6485 0.040 Uiso 1 1 calc R . .
C6 C 0.213(4) 0.0904(5) 0.510(4) 0.029(3) Uani 1 1 d U . .
C7 C 0.189(4) 0.1005(5) 0.365(4) 0.033(3) Uani 1 1 d U . .
C8 C 0.156(4) 0.1499(5) 0.316(3) 0.031(3) Uani 1 1 d U . .
H8 H 0.1304 0.1581 0.2200 0.038 Uiso 1 1 calc R . .
C9 C 0.162(4) 0.1867(5) 0.411(3) 0.033(4) Uani 1 1 d U . .
H9 H 0.1414 0.2194 0.3764 0.040 Uiso 1 1 calc R . .
C10 C 0.197(4) 0.1775(5) 0.550(4) 0.027(4) Uani 1 1 d U . .
C11 C 0.220(4) 0.2184(5) 0.657(3) 0.036(5) Uani 1 1 d U . .
H11A H 0.3348 0.2400 0.6800 0.054 Uiso 1 1 calc R . .
H11B H 0.2512 0.2044 0.7520 0.054 Uiso 1 1 calc R . .
H11C H 0.0882 0.2369 0.6056 0.054 Uiso 1 1 calc R . .
C12 C 0.228(3) 0.1283(5) 0.607(3) 0.030(3) Uani 1 1 d U . .
H12 H 0.2569 0.1215 0.7045 0.036 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
Zn1 S1 2.347(6) . ?
Zn1 O1 1.987(11) . ?
Zn1 O2 2.072(16) . ?
Zn1 O3 2.045(18) . ?
Zn1 N3 2.18(2) . ?
S1 C1 1.70(3) . ?
O1 C4 1.28(2) . ?
O2 H2A 0.8508 . ?
O2 H2B 0.8506 . ?
O3 N5 1.24(2) . ?
O4 N5 1.21(2) . ?
O5 N5 1.22(2) . ?
O6 N6 1.24(2) . ?
O7 N6 1.24(2) . ?
O8 N6 1.273(19) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.31(2) . ?
N2 H2 0.8600 . ?
N2 N3 1.388(18) . ?
N2 C1 1.32(2) . ?
N3 C2 1.25(2) . ?
N4 H4 0.8600 . ?
N4 C4 1.34(2) . ?
N4 C7 1.37(3) . ?
C2 H2C 0.9300 . ?
C2 C3 1.54(2) . ?
C3 C4 1.47(3) . ?
C3 C5 1.32(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.49(2) . ?
C6 C7 1.44(3) . ?
C6 C12 1.40(3) . ?
C7 C8 1.40(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.39(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.34(3) . ?
C10 C11 1.51(3) . ?
C10 C12 1.42(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?

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 Zn1 S1 162.2(5) . . ?
O1 Zn1 O2 81.4(5) . . ?
O1 Zn1 O3 92.5(5) . . ?
O1 Zn1 N3 85.7(6) . . ?
O2 Zn1 S1 98.7(4) . . ?
O2 Zn1 N3 139.9(7) . . ?
O3 Zn1 S1 105.1(3) . . ?
O3 Zn1 O2 97.1(7) . . ?
O3 Zn1 N3 121.4(7) . . ?
N3 Zn1 S1 83.0(4) . . ?
C1 S1 Zn1 98.5(5) . . ?
C4 O1 Zn1 130.8(13) . . ?
Zn1 O2 H2A 109.5 . . ?
Zn1 O2 H2B 109.5 . . ?
H2A O2 H2B 109.4 . . ?
N5 O3 Zn1 118.3(16) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N3 N2 H2 118.5 . . ?
C1 N2 H2 118.5 . . ?
C1 N2 N3 123(2) . . ?
N2 N3 Zn1 113.2(12) . . ?
C2 N3 Zn1 130.2(15) . . ?
C2 N3 N2 117(2) . . ?
C4 N4 H4 116.1 . . ?
C4 N4 C7 128(2) . . ?
C7 N4 H4 116.1 . . ?
O4 N5 O3 115(2) . . ?
O4 N5 O5 121(2) . . ?
O5 N5 O3 123(3) . . ?
O6 N6 O8 120(2) . . ?
O7 N6 O6 121.3(17) . . ?
O7 N6 O8 119.1(18) . . ?
N1 C1 S1 120.0(16) . . ?
N1 C1 N2 118(3) . . ?
N2 C1 S1 122.1(16) . . ?
N3 C2 H2C 118.5 . . ?
N3 C2 C3 123(2) . . ?
C3 C2 H2C 118.5 . . ?
C4 C3 C2 119.7(18) . . ?
C5 C3 C2 117(2) . . ?
C5 C3 C4 123.3(17) . . ?
O1 C4 N4 119(2) . . ?
O1 C4 C3 127.5(15) . . ?
N4 C4 C3 113.4(19) . . ?
C3 C5 H5 119.1 . . ?
C3 C5 C6 122(2) . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 113.4(19) . . ?
C12 C6 C5 124(3) . . ?
C12 C6 C7 122.1(16) . . ?
N4 C7 C6 120.1(17) . . ?
N4 C7 C8 123(3) . . ?
C8 C7 C6 117(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 120(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(18) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 122.2(16) . . ?
C9 C10 C12 120.5(19) . . ?
C12 C10 C11 117(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C10 117(2) . . ?
C6 C12 H12 121.4 . . ?
C10 C12 H12 121.4 . . ?

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
Zn1 S1 C1 N1 177.3(18) . . . . ?
Zn1 S1 C1 N2 0(2) . . . . ?
Zn1 O1 C4 N4 -165.3(14) . . . . ?
Zn1 O1 C4 C3 19(4) . . . . ?
Zn1 O3 N5 O4 -25(2) . . . . ?
Zn1 O3 N5 O5 146.3(16) . . . . ?
Zn1 N3 C2 C3 -2(3) . . . . ?
S1 Zn1 O1 C4 -70(2) . . . . ?
S1 Zn1 O3 N5 126.4(13) . . . . ?
S1 Zn1 N3 N2 -2.7(13) . . . . ?
S1 Zn1 N3 C2 178(2) . . . . ?
O1 Zn1 S1 C1 52.0(17) . . . . ?
O1 Zn1 O3 N5 -51.0(14) . . . . ?
O1 Zn1 N3 N2 -169.0(14) . . . . ?
O1 Zn1 N3 C2 12(2) . . . . ?
O2 Zn1 S1 C1 140.7(9) . . . . ?
O2 Zn1 O1 C4 -162(2) . . . . ?
O2 Zn1 O3 N5 -132.6(13) . . . . ?
O2 Zn1 N3 N2 -97.9(14) . . . . ?
O2 Zn1 N3 C2 83(2) . . . . ?
O3 Zn1 S1 C1 -119.4(9) . . . . ?
O3 Zn1 O1 C4 101.5(19) . . . . ?
O3 Zn1 N3 N2 100.7(14) . . . . ?
O3 Zn1 N3 C2 -79(2) . . . . ?
N2 N3 C2 C3 178.6(17) . . . . ?
N3 Zn1 S1 C1 1.2(9) . . . . ?
N3 Zn1 O1 C4 -19.8(19) . . . . ?
N3 Zn1 O3 N5 35.4(14) . . . . ?
N3 N2 C1 S1 -3(3) . . . . ?
N3 N2 C1 N1 -180.0(18) . . . . ?
N3 C2 C3 C4 -6(4) . . . . ?
N3 C2 C3 C5 175(2) . . . . ?
N4 C7 C8 C9 180(2) . . . . ?
C1 N2 N3 Zn1 4(3) . . . . ?
C1 N2 N3 C2 -177(2) . . . . ?
C2 C3 C4 O1 -2(4) . . . . ?
C2 C3 C4 N4 -177.7(18) . . . . ?
C2 C3 C5 C6 -179.0(18) . . . . ?
C3 C5 C6 C7 -5(3) . . . . ?
C3 C5 C6 C12 -177(2) . . . . ?
C4 N4 C7 C6 -1(4) . . . . ?
C4 N4 C7 C8 -177(2) . . . . ?
C4 C3 C5 C6 2(4) . . . . ?
C5 C3 C4 O1 177(2) . . . . ?
C5 C3 C4 N4 1(4) . . . . ?
C5 C6 C7 N4 4(3) . . . . ?
C5 C6 C7 C8 180(2) . . . . ?
C5 C6 C12 C10 178.3(19) . . . . ?
C6 C7 C8 C9 4(4) . . . . ?
C7 N4 C4 O1 -178(2) . . . . ?
C7 N4 C4 C3 -2(3) . . . . ?
C7 C6 C12 C10 6(4) . . . . ?
C7 C8 C9 C10 -1(4) . . . . ?
C8 C9 C10 C11 175(2) . . . . ?
C8 C9 C10 C12 -1(4) . . . . ?
C9 C10 C12 C6 -2(3) . . . . ?
C11 C10 C12 C6 -178.2(19) . . . . ?
C12 C6 C7 N4 177(2) . . . . ?
C12 C6 C7 C8 -7(4) . . . . ?

####################################################################### 
# 
# 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_110617a
_database_code_depnum_ccdc_archive 'CCDC 1525012'
_audit_update_record             
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_audit_creation_date             2016-06-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H14 Cu N5 O5 S, N O3, H2 O'
_chemical_formula_sum            'C12 H16 Cu N6 O9 S'
_chemical_formula_weight         483.91
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.5965(8)
_cell_length_b                   10.0815(9)
_cell_length_c                   12.1404(14)
_cell_angle_alpha                110.051(2)
_cell_angle_beta                 95.7270(10)
_cell_angle_gamma                90.1480(10)
_cell_volume                     982.69(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1133
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.736
_cell_measurement_theta_min      3.136
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5102
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2258
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.705
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1694
_refine_ls_restrained_S_all      1.705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4316
_refine_ls_wR_factor_ref         0.4537
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.4704(2) 0.68329(19) 1.34685(18) 0.0372(8) Uani 1 1 d . . .
N1 N 0.4792(18) 0.8853(15) 1.3657(13) 0.056(4) Uani 0.536(13) 1 d P A 1
N2 N 0.341(4) 0.941(3) 1.400(3) 0.060(8) Uani 0.536(13) 1 d P A 1
H2 H 0.3212 1.0181 1.3866 0.072 Uiso 0.536(13) 1 calc PR A 1
N3 N 0.116(4) 0.971(4) 1.495(3) 0.061(8) Uani 0.536(13) 1 d P A 1
H3A H 0.1045 1.0550 1.4935 0.073 Uiso 0.536(13) 1 calc PR A 1
H3B H 0.0505 0.9347 1.5267 0.073 Uiso 0.536(13) 1 calc PR A 1
N4 N 0.890(3) 0.726(3) 1.220(3) 0.050(7) Uani 0.536(13) 1 d P A 1
H4 H 0.9185 0.6409 1.2088 0.061 Uiso 0.536(13) 1 calc PR A 1
N5 N 0.422(6) 0.651(5) 1.068(5) 0.061(12) Uani 0.536(13) 1 d P A 1
N6 N 0.235(4) 0.297(3) 1.436(3) 0.054(8) Uani 0.536(13) 1 d P A 1
N1' N 0.4789(19) 0.4927(16) 1.3619(14) 0.064(4) Uani 0.464(13) 1 d P A 2
N2' N 0.339(4) 0.462(4) 1.394(3) 0.053(9) Uani 0.464(13) 1 d P A 2
H2' H 0.3206 0.3742 1.3837 0.063 Uiso 0.464(13) 1 calc PR A 2
N3' N 0.113(4) 0.523(4) 1.493(3) 0.057(9) Uani 0.464(13) 1 d P A 2
H3'1 H 0.1046 0.4432 1.5035 0.068 Uiso 0.464(13) 1 calc PR A 2
H3'2 H 0.0457 0.5865 1.5186 0.068 Uiso 0.464(13) 1 calc PR A 2
N4' N 0.881(4) 0.538(4) 1.204(3) 0.049(8) Uani 0.464(13) 1 d P A 2
H4' H 0.9088 0.6138 1.1931 0.059 Uiso 0.464(13) 1 calc PR A 2
N5' N 0.366(8) 0.626(8) 1.100(8) 0.077(18) Uani 0.464(13) 1 d P A 2
N6' N 0.225(5) 1.126(4) 1.409(3) 0.057(9) Uani 0.464(13) 1 d P A 2
O1 O 0.6711(16) 0.6596(15) 1.2863(12) 0.061(3) Uani 1 1 d . A .
O2 O 0.4789(19) 0.4927(16) 1.3619(14) 0.064(4) Uani 0.536(13) 1 d P A 1
H2D H 0.4011 0.4561 1.3769 0.077 Uiso 0.536(13) 1 d PR A 1
H2E H 0.5321 0.4311 1.3166 0.077 Uiso 0.536(13) 1 d PR A 1
O3 O 0.377(5) 0.690(6) 1.168(5) 0.069(10) Uani 0.536(13) 1 d P A 1
O4 O 0.480(4) 0.735(3) 1.030(3) 0.078(9) Uani 0.536(13) 1 d P A 1
O5 O 0.408(6) 0.525(5) 1.009(4) 0.080(11) Uani 0.536(13) 1 d P . 1
O6 O 0.360(6) 0.238(4) 1.429(5) 0.053(10) Uani 0.536(13) 1 d P A 1
O7 O 0.121(9) 0.245(6) 1.461(6) 0.059(14) Uani 0.536(13) 1 d P A 1
O8 O 0.226(3) 0.409(3) 1.418(3) 0.069(8) Uani 0.536(13) 1 d P A 1
O9 O 0.677(4) 0.334(4) 1.216(3) 0.057(7) Uani 0.536(13) 1 d P A 1
H9C H 0.6813 0.4242 1.2443 0.068 Uiso 0.536(13) 1 d PR A 1
H9D H 0.6339 0.3088 1.1458 0.068 Uiso 0.536(13) 1 d PR A 1
O2' O 0.4792(18) 0.8853(15) 1.3657(13) 0.056(4) Uani 0.464(13) 1 d P A 2
H2'C H 0.3936 0.9265 1.3698 0.067 Uiso 0.464(13) 1 d PR A 2
H2'D H 0.5297 0.9049 1.3156 0.067 Uiso 0.464(13) 1 d PR A 2
O3' O 0.398(3) 0.558(3) 1.164(3) 0.062(8) Uani 0.464(13) 1 d P A 2
O4' O 0.364(6) 0.755(6) 1.143(5) 0.087(15) Uani 0.464(13) 1 d P A 2
O5' O 0.337(7) 0.565(7) 0.994(6) 0.097(17) Uani 0.464(13) 1 d P A 2
O6' O 0.352(9) 1.180(4) 1.405(7) 0.057(13) Uani 0.464(13) 1 d P A 2
O7' O 0.109(11) 1.198(6) 1.425(8) 0.054(15) Uani 0.464(13) 1 d P A 2
O8' O 0.214(4) 1.001(3) 1.397(3) 0.056(8) Uani 0.464(13) 1 d P A 2
O9' O 0.675(4) 0.921(4) 1.215(3) 0.058(8) Uani 0.464(13) 1 d P A 2
H9'C H 0.7068 0.8598 1.2441 0.070 Uiso 0.464(13) 1 d PR A 2
H9'D H 0.5802 0.8987 1.1855 0.070 Uiso 0.464(13) 1 d PR A 2
S1 S 0.2403(5) 0.7171(5) 1.4319(4) 0.0496(12) Uani 1 1 d . A .
C1 C 0.234(5) 0.899(4) 1.450(4) 0.061(10) Uani 0.536(13) 1 d P A 1
C2 C 0.564(4) 0.965(4) 1.337(3) 0.056(9) Uani 0.536(13) 1 d P A 1
H2A H 0.5402 1.0593 1.3509 0.068 Uiso 0.536(13) 1 calc PR A 1
C3 C 0.749(4) 0.769(4) 1.264(3) 0.056(9) Uani 0.536(13) 1 d P A 1
C4 C 0.706(5) 0.905(4) 1.280(4) 0.055(10) Uani 0.536(13) 1 d P A 1
C5 C 0.803(4) 1.000(4) 1.258(3) 0.055(9) Uani 0.536(13) 1 d P A 1
H5 H 0.7734 1.0929 1.2717 0.066 Uiso 0.536(13) 1 calc PR A 1
C6 C 0.945(4) 0.958(4) 1.214(3) 0.050(8) Uani 0.536(13) 1 d P A 1
C7 C 0.985(3) 0.819(3) 1.194(3) 0.037(7) Uani 0.536(13) 1 d P A 1
C8 C 1.125(4) 0.775(4) 1.147(3) 0.055(9) Uani 0.536(13) 1 d P A 1
H8 H 1.1584 0.6854 1.1390 0.066 Uiso 0.536(13) 1 calc PR A 1
C9 C 1.215(4) 0.863(4) 1.110(3) 0.047(8) Uani 0.536(13) 1 d P A 1
H9 H 1.2990 0.8277 1.0683 0.056 Uiso 0.536(13) 1 calc PR A 1
C10 C 1.180(4) 1.004(4) 1.135(3) 0.053(9) Uani 0.536(13) 1 d P A 1
C11 C 1.041(4) 1.049(4) 1.184(3) 0.049(8) Uani 0.536(13) 1 d P A 1
H11 H 1.0116 1.1413 1.1969 0.059 Uiso 0.536(13) 1 calc PR A 1
C12 C 1.29(2) 1.102(18) 1.110(13) 0.06(3) Uani 0.536(13) 1 d P A 1
H12A H 1.3933 1.1010 1.1510 0.097 Uiso 0.536(13) 1 calc PR A 1
H12B H 1.2547 1.1960 1.1355 0.097 Uiso 0.536(13) 1 calc PR A 1
H12C H 1.3003 1.0708 1.0265 0.097 Uiso 0.536(13) 1 calc PR A 1
C1' C 0.227(5) 0.548(4) 1.438(4) 0.054(11) Uani 0.464(13) 1 d P A 2
C2' C 0.553(5) 0.386(5) 1.316(4) 0.054(10) Uani 0.464(13) 1 d P A 2
H2'1 H 0.5180 0.2960 1.3108 0.064 Uiso 0.464(13) 1 calc PR A 2
C3' C 0.743(5) 0.532(4) 1.252(4) 0.051(10) Uani 0.464(13) 1 d P A 2
C4' C 0.700(6) 0.408(6) 1.269(5) 0.054(12) Uani 0.464(13) 1 d P A 2
C5' C 0.794(5) 0.293(5) 1.239(4) 0.052(10) Uani 0.464(13) 1 d P A 2
H5' H 0.7633 0.2101 1.2497 0.062 Uiso 0.464(13) 1 calc PR A 2
C6' C 0.933(5) 0.299(4) 1.191(4) 0.048(9) Uani 0.464(13) 1 d P A 2
C7' C 0.975(4) 0.423(4) 1.174(3) 0.039(8) Uani 0.464(13) 1 d P A 2
C8' C 1.113(5) 0.431(4) 1.125(4) 0.051(10) Uani 0.464(13) 1 d P A 2
H8' H 1.1416 0.5139 1.1138 0.062 Uiso 0.464(13) 1 calc PR A 2
C9' C 1.207(5) 0.316(4) 1.094(3) 0.046(9) Uani 0.464(13) 1 d P A 2
H9' H 1.2991 0.3223 1.0615 0.055 Uiso 0.464(13) 1 calc PR A 2
C10' C 1.167(5) 0.193(4) 1.111(3) 0.047(9) Uani 0.464(13) 1 d P A 2
C11' C 1.028(5) 0.184(4) 1.159(4) 0.049(9) Uani 0.464(13) 1 d P A 2
H11' H 0.9985 0.1000 1.1692 0.059 Uiso 0.464(13) 1 calc PR A 2
C12' C 1.27(3) 0.07(2) 1.077(14) 0.06(3) Uani 0.464(13) 1 d P A 2
H12D H 1.2846 0.0423 0.9956 0.097 Uiso 0.464(13) 1 calc PR A 2
H12E H 1.2212 -0.0101 1.0908 0.097 Uiso 0.464(13) 1 calc PR A 2
H12F H 1.3692 0.0927 1.1243 0.097 Uiso 0.464(13) 1 calc PR A 2


_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 1.970(14) . ?
Cu1 N1' 1.992(16) . ?
Cu1 O1 1.926(13) . ?
Cu1 O3 2.26(5) . ?
Cu1 O3' 2.17(3) . ?
Cu1 S1 2.295(5) . ?
N1 N2 1.36(4) . ?
N1 H2'C 0.8438 . ?
N1 H2'D 0.8555 . ?
N1 C2 1.24(4) . ?
N2 H2 0.8600 . ?
N2 H2'C 0.5968 . ?
N2 C1 1.30(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.30(5) . ?
N4 H4 0.8600 . ?
N4 C3 1.38(4) . ?
N4 C7 1.38(4) . ?
N5 O3 1.24(7) . ?
N5 O4 1.22(5) . ?
N5 O5 1.23(7) . ?
N6 O6 1.23(6) . ?
N6 O7 1.22(8) . ?
N6 O8 1.22(4) . ?
N1' N2' 1.37(4) . ?
N1' H2D 0.8284 . ?
N1' H2E 0.8453 . ?
N1' C2' 1.24(4) . ?
N2' H2' 0.8600 . ?
N2' H2D 0.5902 . ?
N2' C1' 1.32(5) . ?
N3' H3'1 0.8600 . ?
N3' H3'2 0.8600 . ?
N3' C1' 1.31(5) . ?
N4' H4' 0.8600 . ?
N4' C3' 1.38(5) . ?
N4' C7' 1.38(5) . ?
N5' O3' 1.21(9) . ?
N5' O4' 1.22(10) . ?
N5' O5' 1.22(11) . ?
N6' O6' 1.23(8) . ?
N6' O7' 1.23(10) . ?
N6' O8' 1.23(4) . ?
O1 C3 1.40(4) . ?
O1 C3' 1.38(4) . ?
O5 O5 1.67(9) 2_667 ?
O9 H9C 0.8500 . ?
O9 H9D 0.8501 . ?
O9' H9'C 0.8500 . ?
O9' H9'D 0.8500 . ?
S1 C1 1.77(4) . ?
S1 C1' 1.74(4) . ?
C2 H2'D 0.6347 . ?
C2 H2A 0.9300 . ?
C2 C4 1.49(5) . ?
C3 H9'C 1.0851 . ?
C3 C4 1.38(6) . ?
C4 H9'C 0.5146 . ?
C4 H9'D 1.4775 . ?
C4 C5 1.38(6) . ?
C5 H9'C 1.5888 . ?
C5 H5 0.9300 . ?
C5 C6 1.39(5) . ?
C6 C7 1.39(5) . ?
C6 C11 1.40(5) . ?
C7 C8 1.39(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(5) . ?
C10 C11 1.39(5) . ?
C10 C12 1.5(2) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2' H2E 0.4913 . ?
C2' H2'1 0.9300 . ?
C2' C4' 1.49(6) . ?
C3' H9C 1.1757 . ?
C3' C4' 1.38(7) . ?
C4' H9C 0.4101 . ?
C4' H9D 1.5410 . ?
C4' C5' 1.38(7) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.39(5) . ?
C6' C7' 1.38(5) . ?
C6' C11' 1.39(5) . ?
C7' C8' 1.39(5) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.38(5) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.38(5) . ?
C10' C11' 1.39(5) . ?
C10' C12' 1.5(2) . ?
C11' H11' 0.9300 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 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
N1 Cu1 N1' 168.4(6) . . ?
N1 Cu1 O3 75.4(15) . . ?
N1 Cu1 O3' 109.7(11) . . ?
N1 Cu1 S1 89.0(5) . . ?
N1' Cu1 O3 116.2(15) . . ?
N1' Cu1 O3' 81.8(11) . . ?
N1' Cu1 S1 89.2(4) . . ?
O1 Cu1 N1 90.5(6) . . ?
O1 Cu1 N1' 90.5(6) . . ?
O1 Cu1 O3 85.3(11) . . ?
O1 Cu1 O3' 80.4(9) . . ?
O1 Cu1 S1 176.0(5) . . ?
O3 Cu1 S1 98.4(11) . . ?
O3' Cu1 O3 34.7(17) . . ?
O3' Cu1 S1 103.5(8) . . ?
Cu1 N1 H2'C 117.0 . . ?
Cu1 N1 H2'D 114.5 . . ?
N2 N1 Cu1 108.5(16) . . ?
N2 N1 H2'C 16.4 . . ?
N2 N1 H2'D 124.5 . . ?
H2'C N1 H2'D 108.7 . . ?
C2 N1 Cu1 137(2) . . ?
C2 N1 N2 114(2) . . ?
C2 N1 H2'C 101.6 . . ?
C2 N1 H2'D 28.1 . . ?
N1 N2 H2 114.5 . . ?
N1 N2 H2'C 23.5 . . ?
H2 N2 H2'C 94.7 . . ?
C1 N2 N1 131(3) . . ?
C1 N2 H2 114.5 . . ?
C1 N2 H2'C 148.1 . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
C3 N4 H4 119.9 . . ?
C7 N4 H4 119.9 . . ?
C7 N4 C3 120(3) . . ?
O4 N5 O3 122(5) . . ?
O4 N5 O5 121(5) . . ?
O5 N5 O3 118(6) . . ?
O7 N6 O6 120(5) . . ?
O8 N6 O6 119(4) . . ?
O8 N6 O7 120(5) . . ?
Cu1 N1' H2D 120.8 . . ?
Cu1 N1' H2E 118.4 . . ?
N2' N1' Cu1 108.6(16) . . ?
N2' N1' H2D 12.6 . . ?
N2' N1' H2E 123.1 . . ?
H2D N1' H2E 111.2 . . ?
C2' N1' Cu1 134(2) . . ?
C2' N1' N2' 113(3) . . ?
C2' N1' H2D 100.1 . . ?
C2' N1' H2E 16.1 . . ?
N1' N2' H2' 115.5 . . ?
N1' N2' H2D 17.9 . . ?
H2' N2' H2D 97.6 . . ?
C1' N2' N1' 129(3) . . ?
C1' N2' H2' 115.5 . . ?
C1' N2' H2D 146.9 . . ?
H3'1 N3' H3'2 120.0 . . ?
C1' N3' H3'1 120.0 . . ?
C1' N3' H3'2 120.0 . . ?
C3' N4' H4' 119.8 . . ?
C7' N4' H4' 119.8 . . ?
C7' N4' C3' 120(3) . . ?
O3' N5' O4' 119(9) . . ?
O3' N5' O5' 120(7) . . ?
O5' N5' O4' 121(9) . . ?
O7' N6' O6' 120(5) . . ?
O8' N6' O6' 120(4) . . ?
O8' N6' O7' 119(5) . . ?
C3 O1 Cu1 122.2(18) . . ?
C3' O1 Cu1 122.9(18) . . ?
C3' O1 C3 115(2) . . ?
N5 O3 Cu1 136(4) . . ?
N5 O5 O5 104(5) . 2_667 ?
H9C O9 H9D 108.1 . . ?
N5' O3' Cu1 115(4) . . ?
H9'C O9' H9'D 107.6 . . ?
C1 S1 Cu1 94.7(13) . . ?
C1' S1 Cu1 94.8(13) . . ?
C1' S1 C1 169.0(18) . . ?
N2 C1 N3 126(4) . . ?
N2 C1 S1 114(3) . . ?
N3 C1 S1 120(3) . . ?
N1 C2 H2'D 39.5 . . ?
N1 C2 H2A 121.3 . . ?
N1 C2 C4 117(3) . . ?
H2'D C2 H2A 138.2 . . ?
C4 C2 H2'D 89.9 . . ?
C4 C2 H2A 121.3 . . ?
N4 C3 O1 112(3) . . ?
N4 C3 H9'C 112.3 . . ?
N4 C3 C4 119(3) . . ?
O1 C3 H9'C 131.6 . . ?
C4 C3 O1 130(3) . . ?
C4 C3 H9'C 19.7 . . ?
H9'C C4 H9'D 68.2 . . ?
C2 C4 H9'C 125.7 . . ?
C2 C4 H9'D 72.3 . . ?
C3 C4 H9'C 45.2 . . ?
C3 C4 H9'D 107.7 . . ?
C3 C4 C2 123(4) . . ?
C5 C4 H9'C 104.4 . . ?
C5 C4 H9'D 96.1 . . ?
C5 C4 C2 116(4) . . ?
C5 C4 C3 121(4) . . ?
H9'C C5 H5 132.2 . . ?
C4 C5 H9'C 18.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120(4) . . ?
C6 C5 H9'C 106.2 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C11 121(3) . . ?
C7 C6 C5 118(3) . . ?
C7 C6 C11 120(3) . . ?
N4 C7 C6 121(3) . . ?
N4 C7 C8 120(3) . . ?
C6 C7 C8 118(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 121(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 118(3) . . ?
C9 C10 C12 119(8) . . ?
C11 C10 C12 123(8) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121(3) . . ?
C10 C11 H11 119.4 . . ?
N2' C1' S1 117(3) . . ?
N3' C1' N2' 127(4) . . ?
N3' C1' S1 116(3) . . ?
N1' C2' H2E 28.6 . . ?
N1' C2' H2'1 121.9 . . ?
N1' C2' C4' 116(4) . . ?
H2E C2' H2'1 140.0 . . ?
C4' C2' H2E 94.0 . . ?
C4' C2' H2'1 121.9 . . ?
N4' C3' H9C 122.4 . . ?
N4' C3' C4' 119(4) . . ?
O1 C3' N4' 113(3) . . ?
O1 C3' H9C 123.4 . . ?
O1 C3' C4' 128(4) . . ?
C4' C3' H9C 16.0 . . ?
H9C C4' H9D 59.1 . . ?
C2' C4' H9C 97.9 . . ?
C2' C4' H9D 89.4 . . ?
C3' C4' H9C 52.0 . . ?
C3' C4' H9D 104.6 . . ?
C3' C4' C2' 125(4) . . ?
C5' C4' H9C 120.6 . . ?
C5' C4' H9D 72.4 . . ?
C5' C4' C2' 115(4) . . ?
C5' C4' C3' 121(4) . . ?
C4' C5' H5' 119.8 . . ?
C4' C5' C6' 120(4) . . ?
C6' C5' H5' 119.8 . . ?
C5' C6' C11' 121(4) . . ?
C7' C6' C5' 119(4) . . ?
C7' C6' C11' 120(3) . . ?
N4' C7' C8' 119(3) . . ?
C6' C7' N4' 121(3) . . ?
C6' C7' C8' 120(3) . . ?
C7' C8' H8' 120.1 . . ?
C9' C8' C7' 120(4) . . ?
C9' C8' H8' 120.1 . . ?
C8' C9' H9' 119.6 . . ?
C8' C9' C10' 121(4) . . ?
C10' C9' H9' 119.6 . . ?
C9' C10' C11' 119(4) . . ?
C9' C10' C12' 120(10) . . ?
C11' C10' C12' 120(9) . . ?
C6' C11' C10' 120(4) . . ?
C6' C11' H11' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 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 N1 N2 C1 21(4) . . . . ?
Cu1 N1 C2 C4 -5(5) . . . . ?
Cu1 N1' N2' C1' -17(5) . . . . ?
Cu1 N1' C2' C4' 23(6) . . . . ?
Cu1 O1 C3 N4 -179.4(19) . . . . ?
Cu1 O1 C3 C4 0(5) . . . . ?
Cu1 O1 C3' N4' 176(2) . . . . ?
Cu1 O1 C3' C4' -9(6) . . . . ?
Cu1 S1 C1 N2 8(3) . . . . ?
Cu1 S1 C1 N3 178(3) . . . . ?
Cu1 S1 C1' N2' -2(4) . . . . ?
Cu1 S1 C1' N3' 174(3) . . . . ?
N1 Cu1 N1' N2' 91(4) . . . . ?
N1 Cu1 N1' C2' -116(4) . . . . ?
N1 Cu1 O1 C3 -6(2) . . . . ?
N1 Cu1 O1 C3' 180(2) . . . . ?
N1 Cu1 O3 N5 112(6) . . . . ?
N1 Cu1 O3' N5' -3(4) . . . . ?
N1 Cu1 S1 C1 1.3(14) . . . . ?
N1 Cu1 S1 C1' -173.3(16) . . . . ?
N1 N2 C1 N3 169(3) . . . . ?
N1 N2 C1 S1 -21(5) . . . . ?
N1 C2 C4 C3 -4(6) . . . . ?
N1 C2 C4 C5 -175(4) . . . . ?
N2 N1 C2 C4 -170(3) . . . . ?
N4 C3 C4 C2 -174(4) . . . . ?
N4 C3 C4 C5 -3(7) . . . . ?
N4 C7 C8 C9 174(3) . . . . ?
N1' Cu1 N1 N2 -90(4) . . . . ?
N1' Cu1 N1 C2 104(4) . . . . ?
N1' Cu1 O1 C3 -174(2) . . . . ?
N1' Cu1 O1 C3' 11(2) . . . . ?
N1' Cu1 O3 N5 -68(6) . . . . ?
N1' Cu1 O3' N5' 178(4) . . . . ?
N1' Cu1 S1 C1 169.9(14) . . . . ?
N1' Cu1 S1 C1' -4.7(16) . . . . ?
N1' N2' C1' N3' -163(4) . . . . ?
N1' N2' C1' S1 13(6) . . . . ?
N1' C2' C4' C3' -13(7) . . . . ?
N1' C2' C4' C5' 169(4) . . . . ?
N2' N1' C2' C4' 175(4) . . . . ?
N4' C3' C4' C2' -178(4) . . . . ?
N4' C3' C4' C5' 0(8) . . . . ?
N4' C7' C8' C9' -179(4) . . . . ?
O1 Cu1 N1 N2 174.6(18) . . . . ?
O1 Cu1 N1 C2 9(3) . . . . ?
O1 Cu1 N1' N2' -173.6(18) . . . . ?
O1 Cu1 N1' C2' -21(3) . . . . ?
O1 Cu1 O3 N5 20(6) . . . . ?
O1 Cu1 O3' N5' -90(4) . . . . ?
O1 Cu1 S1 C1 84(6) . . . . ?
O1 Cu1 S1 C1' -90(6) . . . . ?
O1 C3 C4 C2 6(7) . . . . ?
O1 C3 C4 C5 177(4) . . . . ?
O1 C3' C4' C2' 8(8) . . . . ?
O1 C3' C4' C5' -175(4) . . . . ?
O3 Cu1 N1 N2 90(2) . . . . ?
O3 Cu1 N1 C2 -76(3) . . . . ?
O3 Cu1 N1' N2' -89(2) . . . . ?
O3 Cu1 N1' C2' 64(4) . . . . ?
O3 Cu1 O1 C3 70(3) . . . . ?
O3 Cu1 O1 C3' -105(3) . . . . ?
O3 Cu1 O3' N5' 6(4) . . . . ?
O3 Cu1 S1 C1 -74(2) . . . . ?
O3 Cu1 S1 C1' 112(2) . . . . ?
O3 N5 O5 O5 -116(5) . . . 2_667 ?
O4 N5 O3 Cu1 -102(6) . . . . ?
O4 N5 O5 O5 63(7) . . . 2_667 ?
O5 N5 O3 Cu1 78(8) . . . . ?
O3' Cu1 N1 N2 94.6(19) . . . . ?
O3' Cu1 N1 C2 -71(3) . . . . ?
O3' Cu1 N1' N2' -93.4(19) . . . . ?
O3' Cu1 N1' C2' 59(3) . . . . ?
O3' Cu1 O1 C3 104(2) . . . . ?
O3' Cu1 O1 C3' -70(3) . . . . ?
O3' Cu1 O3 N5 -60(6) . . . . ?
O3' Cu1 S1 C1 -108.8(17) . . . . ?
O3' Cu1 S1 C1' 76.6(18) . . . . ?
O4' N5' O3' Cu1 -6(9) . . . . ?
O5' N5' O3' Cu1 174(6) . . . . ?
S1 Cu1 N1 N2 -9.3(17) . . . . ?
S1 Cu1 N1 C2 -175(3) . . . . ?
S1 Cu1 N1' N2' 10.3(18) . . . . ?
S1 Cu1 N1' C2' 163(3) . . . . ?
S1 Cu1 O1 C3 -88(7) . . . . ?
S1 Cu1 O1 C3' 97(7) . . . . ?
S1 Cu1 O3 N5 -162(6) . . . . ?
S1 Cu1 O3' N5' 91(4) . . . . ?
C1 S1 C1' N2' -152(9) . . . . ?
C1 S1 C1' N3' 24(12) . . . . ?
C2 N1 N2 C1 -170(4) . . . . ?
C2 C4 C5 C6 174(3) . . . . ?
C3 N4 C7 C6 1(5) . . . . ?
C3 N4 C7 C8 -178(3) . . . . ?
C3 O1 C3' N4' 1(4) . . . . ?
C3 O1 C3' C4' 176(5) . . . . ?
C3 C4 C5 C6 3(7) . . . . ?
C4 C5 C6 C7 0(6) . . . . ?
C4 C5 C6 C11 176(4) . . . . ?
C5 C6 C7 N4 -2(5) . . . . ?
C5 C6 C7 C8 178(3) . . . . ?
C5 C6 C11 C10 -177(3) . . . . ?
C6 C7 C8 C9 -5(5) . . . . ?
C7 N4 C3 O1 -179(3) . . . . ?
C7 N4 C3 C4 1(5) . . . . ?
C7 C6 C11 C10 -1(5) . . . . ?
C7 C8 C9 C10 9(5) . . . . ?
C8 C9 C10 C11 -8(5) . . . . ?
C8 C9 C10 C12 171(7) . . . . ?
C9 C10 C11 C6 4(5) . . . . ?
C11 C6 C7 N4 -178(3) . . . . ?
C11 C6 C7 C8 1(5) . . . . ?
C12 C10 C11 C6 -176(7) . . . . ?
C1' S1 C1 N2 158(9) . . . . ?
C1' S1 C1 N3 -31(12) . . . . ?
C2' N1' N2' C1' -176(4) . . . . ?
C2' C4' C5' C6' 178(4) . . . . ?
C3' N4' C7' C6' 1(6) . . . . ?
C3' N4' C7' C8' 180(4) . . . . ?
C3' O1 C3 N4 -4(4) . . . . ?
C3' O1 C3 C4 176(4) . . . . ?
C3' C4' C5' C6' 0(8) . . . . ?
C4' C5' C6' C7' 0(7) . . . . ?
C4' C5' C6' C11' -180(5) . . . . ?
C5' C6' C7' N4' 0(6) . . . . ?
C5' C6' C7' C8' -179(4) . . . . ?
C5' C6' C11' C10' 180(4) . . . . ?
C6' C7' C8' C9' 0(6) . . . . ?
C7' N4' C3' O1 175(3) . . . . ?
C7' N4' C3' C4' 0(6) . . . . ?
C7' C6' C11' C10' 1(6) . . . . ?
C7' C8' C9' C10' 0(6) . . . . ?
C8' C9' C10' C11' 1(6) . . . . ?
C8' C9' C10' C12' -180(8) . . . . ?
C9' C10' C11' C6' -1(6) . . . . ?
C11' C6' C7' N4' 179(4) . . . . ?
C11' C6' C7' C8' 0(6) . . . . ?
C12' C10' C11' C6' 180(8) . . . . ?

