# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_8decam
_database_code_depnum_ccdc_archive 'CCDC 911877'
_audit_update_record             
;
2014-09-10 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Cu N4 O4 S'
_chemical_formula_sum            'C14 H14 Cu N4 O4 S'
_chemical_formula_weight         397.89

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-p 2yn'

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

_cell_length_a                   9.671(2)
_cell_length_b                   16.721(3)
_cell_length_c                   9.760(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.855(4)
_cell_angle_gamma                90.00
_cell_volume                     1572.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1290
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.28

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_T_max  0.9550
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9297
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3414
_reflns_number_gt                2329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3414
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 1.26026(5) 0.12372(3) 0.96733(5) 0.0148(2) Uani 1 1 d . . .
S1 S 0.75882(11) 0.17769(7) 0.46960(12) 0.0175(3) Uani 1 1 d . . .
O1 O 1.0894(3) 0.16263(18) 1.0414(3) 0.0206(7) Uani 1 1 d . . .
O2 O 1.1076(3) 0.0364(2) 1.1079(4) 0.0336(9) Uani 1 1 d . . .
O3 O 1.4213(3) 0.07317(18) 0.8974(3) 0.0178(7) Uani 1 1 d . . .
O4 O 1.4855(3) 0.19751(18) 0.8514(3) 0.0246(8) Uani 1 1 d . . .
N1 N 1.1594(4) 0.1297(2) 0.7803(4) 0.0156(8) Uani 1 1 d . . .
N2 N 0.9920(4) 0.1261(2) 0.6167(4) 0.0130(8) Uani 1 1 d . . .
N3 N 0.5230(4) 0.1311(2) 0.3240(4) 0.0140(8) Uani 1 1 d . . .
N4 N 0.3655(4) 0.1410(2) 0.1477(4) 0.0160(8) Uani 1 1 d . . .
C1 C 1.0368(4) 0.0988(3) 0.7420(4) 0.0136(9) Uani 1 1 d . . .
H1 H 0.9876 0.0626 0.7951 0.016 Uiso 1 1 calc R . .
C2 C 1.1936(5) 0.1791(2) 0.6753(5) 0.0176(10) Uani 1 1 d . . .
H2 H 1.2766 0.2096 0.6756 0.021 Uiso 1 1 calc R . .
C3 C 1.0931(5) 0.1778(3) 0.5733(5) 0.0191(10) Uani 1 1 d . . .
H3 H 1.0907 0.2060 0.4887 0.023 Uiso 1 1 calc R . .
C4 C 0.8672(4) 0.1033(3) 0.5392(5) 0.0152(9) Uani 1 1 d . . .
C5 C 0.8158(5) 0.0282(3) 0.5142(5) 0.0202(10) Uani 1 1 d . . .
H5 H 0.8621 -0.0193 0.5456 0.024 Uiso 1 1 calc R . .
C6 C 0.6855(5) 0.0292(3) 0.4360(5) 0.0191(10) Uani 1 1 d . . .
H6 H 0.6340 -0.0173 0.4081 0.023 Uiso 1 1 calc R . .
C7 C 0.6436(4) 0.1059(3) 0.4061(4) 0.0154(9) Uani 1 1 d . . .
C8 C 0.4809(4) 0.1050(3) 0.1951(5) 0.0166(10) Uani 1 1 d . . .
H8 H 0.5284 0.0660 0.1459 0.020 Uiso 1 1 calc R . .
C9 C 0.4290(5) 0.1895(3) 0.3592(5) 0.0206(10) Uani 1 1 d . . .
H9 H 0.4323 0.2200 0.4416 0.025 Uiso 1 1 calc R . .
C10 C 0.3326(5) 0.1936(3) 0.2513(5) 0.0176(10) Uani 1 1 d . . .
H10 H 0.2535 0.2274 0.2463 0.021 Uiso 1 1 calc R . .
C11 C 1.0432(5) 0.1012(3) 1.1013(5) 0.0219(11) Uani 1 1 d . . .
C12 C 0.9068(5) 0.1111(3) 1.1608(6) 0.0336(13) Uani 1 1 d . . .
H12A H 0.8879 0.0638 1.2153 0.050 Uiso 1 1 calc R . .
H12B H 0.8332 0.1175 1.0862 0.050 Uiso 1 1 calc R . .
H12C H 0.9100 0.1586 1.2198 0.050 Uiso 1 1 calc R . .
C13 C 1.5083(5) 0.1241(3) 0.8561(5) 0.0180(10) Uani 1 1 d . . .
C14 C 1.6429(5) 0.0913(3) 0.8133(6) 0.0297(12) Uani 1 1 d . . .
H14A H 1.6294 0.0721 0.7183 0.045 Uiso 1 1 calc R . .
H14B H 1.6735 0.0469 0.8741 0.045 Uiso 1 1 calc R . .
H14C H 1.7134 0.1335 0.8198 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.946(3) . ?
Cu1 O1 1.969(3) . ?
Cu1 N4 1.979(4) 1_656 ?
Cu1 N1 1.998(4) . ?
S1 C7 1.718(4) . ?
S1 C4 1.728(4) . ?
O1 C11 1.281(6) . ?
O2 C11 1.249(6) . ?
O3 C13 1.286(6) . ?
O4 C13 1.247(5) . ?
N1 C1 1.319(5) . ?
N1 C2 1.378(5) . ?
N2 C1 1.343(5) . ?
N2 C3 1.396(6) . ?
N2 C4 1.422(5) . ?
N3 C8 1.362(5) . ?
N3 C9 1.397(6) . ?
N3 C7 1.422(5) . ?
N4 C8 1.317(5) . ?
N4 C10 1.396(6) . ?
N4 Cu1 1.979(4) 1_454 ?
C1 H1 0.9500 . ?
C2 C3 1.331(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.364(6) . ?
C5 C6 1.417(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(6) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.348(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.494(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 173.55(13) . . ?
O3 Cu1 N4 90.50(14) . 1_656 ?
O1 Cu1 N4 90.54(14) . 1_656 ?
O3 Cu1 N1 92.54(14) . . ?
O1 Cu1 N1 87.67(14) . . ?
N4 Cu1 N1 168.53(15) 1_656 . ?
C7 S1 C4 89.5(2) . . ?
C11 O1 Cu1 103.8(3) . . ?
C13 O3 Cu1 112.7(3) . . ?
C1 N1 C2 106.9(4) . . ?
C1 N1 Cu1 126.6(3) . . ?
C2 N1 Cu1 125.5(3) . . ?
C1 N2 C3 107.9(3) . . ?
C1 N2 C4 125.9(4) . . ?
C3 N2 C4 126.1(4) . . ?
C8 N3 C9 107.5(4) . . ?
C8 N3 C7 126.3(4) . . ?
C9 N3 C7 126.1(4) . . ?
C8 N4 C10 105.8(4) . . ?
C8 N4 Cu1 127.0(3) . 1_454 ?
C10 N4 Cu1 127.2(3) . 1_454 ?
N1 C1 N2 109.7(4) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.2 . . ?
C3 C2 N1 109.9(4) . . ?
C3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
C2 C3 N2 105.6(4) . . ?
C2 C3 H3 127.2 . . ?
N2 C3 H3 127.2 . . ?
C5 C4 N2 128.5(4) . . ?
C5 C4 S1 113.1(3) . . ?
N2 C4 S1 118.4(3) . . ?
C4 C5 C6 112.4(4) . . ?
C4 C5 H5 123.8 . . ?
C6 C5 H5 123.8 . . ?
C7 C6 C5 111.0(4) . . ?
C7 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
C6 C7 N3 127.7(4) . . ?
C6 C7 S1 114.0(3) . . ?
N3 C7 S1 118.1(3) . . ?
N4 C8 N3 110.9(4) . . ?
N4 C8 H8 124.6 . . ?
N3 C8 H8 124.6 . . ?
C10 C9 N3 105.3(4) . . ?
C10 C9 H9 127.3 . . ?
N3 C9 H9 127.3 . . ?
C9 C10 N4 110.5(4) . . ?
C9 C10 H10 124.8 . . ?
N4 C10 H10 124.8 . . ?
O2 C11 O1 121.8(4) . . ?
O2 C11 C12 121.9(5) . . ?
O1 C11 C12 116.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 O3 123.0(4) . . ?
O4 C13 C14 120.3(4) . . ?
O3 C13 C14 116.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
O3 Cu1 O1 C11 16.3(13) . . . . ?
N4 Cu1 O1 C11 -83.0(3) 1_656 . . . ?
N1 Cu1 O1 C11 108.3(3) . . . . ?
O1 Cu1 O3 C13 178.3(10) . . . . ?
N4 Cu1 O3 C13 -82.4(3) 1_656 . . . ?
N1 Cu1 O3 C13 86.6(3) . . . . ?
O3 Cu1 N1 C1 122.5(4) . . . . ?
O1 Cu1 N1 C1 -51.0(4) . . . . ?
N4 Cu1 N1 C1 -132.2(7) 1_656 . . . ?
O3 Cu1 N1 C2 -70.2(4) . . . . ?
O1 Cu1 N1 C2 116.3(4) . . . . ?
N4 Cu1 N1 C2 35.1(10) 1_656 . . . ?
C2 N1 C1 N2 0.3(5) . . . . ?
Cu1 N1 C1 N2 169.5(3) . . . . ?
C3 N2 C1 N1 -0.1(5) . . . . ?
C4 N2 C1 N1 177.0(4) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
Cu1 N1 C2 C3 -169.9(3) . . . . ?
N1 C2 C3 N2 0.5(5) . . . . ?
C1 N2 C3 C2 -0.2(5) . . . . ?
C4 N2 C3 C2 -177.3(4) . . . . ?
C1 N2 C4 C5 -47.1(7) . . . . ?
C3 N2 C4 C5 129.4(5) . . . . ?
C1 N2 C4 S1 130.5(4) . . . . ?
C3 N2 C4 S1 -53.0(6) . . . . ?
C7 S1 C4 C5 -0.1(4) . . . . ?
C7 S1 C4 N2 -178.1(4) . . . . ?
N2 C4 C5 C6 178.0(4) . . . . ?
S1 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 N3 176.4(4) . . . . ?
C5 C6 C7 S1 0.3(5) . . . . ?
C8 N3 C7 C6 -50.4(7) . . . . ?
C9 N3 C7 C6 132.2(5) . . . . ?
C8 N3 C7 S1 125.5(4) . . . . ?
C9 N3 C7 S1 -51.9(6) . . . . ?
C4 S1 C7 C6 -0.1(4) . . . . ?
C4 S1 C7 N3 -176.6(4) . . . . ?
C10 N4 C8 N3 0.6(5) . . . . ?
Cu1 N4 C8 N3 -179.2(3) 1_454 . . . ?
C9 N3 C8 N4 -1.6(5) . . . . ?
C7 N3 C8 N4 -179.4(4) . . . . ?
C8 N3 C9 C10 2.0(5) . . . . ?
C7 N3 C9 C10 179.8(4) . . . . ?
N3 C9 C10 N4 -1.7(5) . . . . ?
C8 N4 C10 C9 0.8(5) . . . . ?
Cu1 N4 C10 C9 -179.5(3) 1_454 . . . ?
Cu1 O1 C11 O2 2.9(5) . . . . ?
Cu1 O1 C11 C12 -176.2(4) . . . . ?
Cu1 O3 C13 O4 -5.5(5) . . . . ?
Cu1 O3 C13 C14 174.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_8janam
_database_code_depnum_ccdc_archive 'CCDC 925605'
_audit_update_record             
;
2014-09-10 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'coordination polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 Cu N4 O4 S'
_chemical_formula_sum            'C24 H18 Cu N4 O4 S'
_chemical_formula_weight         522.02

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.927(5)
_cell_length_b                   9.945(5)
_cell_length_c                   11.752(5)
_cell_angle_alpha                94.242(5)
_cell_angle_beta                 104.517(5)
_cell_angle_gamma                98.603(5)
_cell_volume                     1103.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1630
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.81

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             534
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6702
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4670
_reflns_number_gt                3583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'diamond 3.2 d'
_computing_publication_material  ?

_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)+(0.0921P)²+5.2011P] 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         4670
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.83240(7) 0.09200(6) 0.88905(5) 0.0182(2) Uani 1 1 d . . .
S1 S 0.32796(14) -0.35710(12) 0.91012(12) 0.0198(3) Uani 1 1 d . . .
O1 O 1.0044(4) 0.0375(4) 1.1466(3) 0.0236(8) Uani 1 1 d . . .
O2 O 0.7927(4) 0.0717(4) 1.0424(3) 0.0218(8) Uani 1 1 d . . .
O3 O 0.8100(4) 0.1435(3) 0.7267(3) 0.0211(8) Uani 1 1 d . . .
O4 O 0.6929(4) 0.3039(4) 0.7768(3) 0.0236(8) Uani 1 1 d . . .
N1 N 0.6905(5) -0.0799(4) 0.8254(4) 0.0194(9) Uani 1 1 d . . .
N2 N 0.5408(5) -0.2704(4) 0.8077(4) 0.0209(9) Uani 1 1 d . . .
N3 N 0.9845(5) 0.2562(4) 0.9510(4) 0.0179(9) Uani 1 1 d . . .
N4 N 1.1690(5) 0.4065(4) 0.9497(4) 0.0190(9) Uani 1 1 d . . .
C1 C 0.6213(5) -0.1607(5) 0.8822(5) 0.0180(10) Uani 1 1 d . . .
H1 H 0.6266 -0.1453 0.9624 0.022 Uiso 1 1 calc R . .
C2 C 0.6551(6) -0.1395(5) 0.7100(5) 0.0240(12) Uani 1 1 d . . .
H2 H 0.6900 -0.1046 0.6498 0.029 Uiso 1 1 calc R . .
C3 C 0.5618(7) -0.2565(6) 0.6978(5) 0.0271(13) Uani 1 1 d . . .
H3 H 0.5202 -0.3159 0.6288 0.033 Uiso 1 1 calc R . .
C4 C 0.4564(5) -0.3824(5) 0.8387(5) 0.0185(10) Uani 1 1 d . . .
C5 C 0.4614(6) -0.5157(5) 0.8109(4) 0.0195(10) Uani 1 1 d . . .
H5 H 0.5235 -0.5463 0.7715 0.023 Uiso 1 1 calc R . .
C6 C 0.3585(5) -0.6032(5) 0.8501(4) 0.0185(10) Uani 1 1 d . . .
H6 H 0.3451 -0.6983 0.8383 0.022 Uiso 1 1 calc R . .
C7 C 0.2833(5) -0.5338(5) 0.9057(4) 0.0184(10) Uani 1 1 d . . .
C8 C 1.0681(6) 0.3042(5) 0.8865(4) 0.0192(11) Uani 1 1 d . . .
H8 H 1.0584 0.2717 0.8081 0.023 Uiso 1 1 calc R . .
C9 C 1.1485(6) 0.4248(5) 1.0608(5) 0.0213(11) Uani 1 1 d . . .
H9 H 1.2019 0.4892 1.1234 0.026 Uiso 1 1 calc R . .
C10 C 1.0356(6) 0.3309(5) 1.0612(5) 0.0194(10) Uani 1 1 d . . .
H10 H 0.9982 0.3186 1.1255 0.023 Uiso 1 1 calc R . .
C11 C 0.7537(6) 0.2521(5) 0.7084(5) 0.0206(11) Uani 1 1 d . . .
C12 C 0.7733(6) 0.3205(5) 0.6023(5) 0.0213(11) Uani 1 1 d . . .
C13 C 0.7458(7) 0.4523(6) 0.5909(5) 0.0321(13) Uani 1 1 d . . .
H13 H 0.7117 0.4962 0.6477 0.039 Uiso 1 1 calc R . .
C14 C 0.7677(7) 0.5190(6) 0.4979(6) 0.0346(14) Uani 1 1 d . . .
H14 H 0.7484 0.6073 0.4917 0.041 Uiso 1 1 calc R . .
C15 C 0.8192(7) 0.4544(7) 0.4118(5) 0.0356(15) Uani 1 1 d . . .
H15 H 0.8361 0.4999 0.3490 0.043 Uiso 1 1 calc R . .
C16 C 0.8448(7) 0.3217(7) 0.4210(5) 0.0320(14) Uani 1 1 d . . .
H16 H 0.8776 0.2774 0.3636 0.038 Uiso 1 1 calc R . .
C17 C 0.8216(6) 0.2551(6) 0.5153(5) 0.0274(12) Uani 1 1 d . . .
H17 H 0.8384 0.1660 0.5207 0.033 Uiso 1 1 calc R . .
C18 C 0.8773(6) 0.0360(5) 1.1315(5) 0.0195(10) Uani 1 1 d . . .
C19 C 0.8075(6) -0.0125(5) 1.2262(5) 0.0203(11) Uani 1 1 d . . .
C20 C 0.8884(6) -0.0594(5) 1.3254(5) 0.0238(11) Uani 1 1 d . . .
H20 H 0.9852 -0.0542 1.3366 0.029 Uiso 1 1 calc R . .
C21 C 0.8222(6) -0.1145(6) 1.4082(5) 0.0264(12) Uani 1 1 d . . .
H21 H 0.8754 -0.1446 1.4753 0.032 Uiso 1 1 calc R . .
C22 C 0.6787(6) -0.1238(6) 1.3899(5) 0.0268(12) Uani 1 1 d . . .
H22 H 0.6349 -0.1634 1.4436 0.032 Uiso 1 1 calc R . .
C23 C 0.5979(6) -0.0748(6) 1.2921(5) 0.0249(12) Uani 1 1 d . . .
H23 H 0.5012 -0.0792 1.2815 0.030 Uiso 1 1 calc R . .
C24 C 0.6632(6) -0.0197(5) 1.2110(5) 0.0207(11) Uani 1 1 d . . .
H24 H 0.6098 0.0131 1.1455 0.025 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.957(4) . ?
Cu1 O3 1.979(4) . ?
Cu1 N3 2.003(4) . ?
Cu1 N1 2.007(4) . ?
Cu1 O1 2.311(4) 2_757 ?
S1 C4 1.731(5) . ?
S1 C7 1.740(5) . ?
O1 C18 1.227(6) . ?
O1 Cu1 2.311(4) 2_757 ?
O2 C18 1.278(6) . ?
O3 C11 1.297(6) . ?
O4 C11 1.245(6) . ?
N1 C1 1.307(6) . ?
N1 C2 1.376(7) . ?
N2 C1 1.357(6) . ?
N2 C3 1.373(7) . ?
N2 C4 1.417(6) . ?
N3 C8 1.320(6) . ?
N3 C10 1.379(7) . ?
N4 C8 1.342(6) . ?
N4 C9 1.375(7) . ?
N4 C7 1.430(6) 1_665 ?
C1 H1 0.9300 . ?
C2 C3 1.348(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.353(7) . ?
C5 C6 1.430(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.338(7) . ?
C6 H6 0.9300 . ?
C7 N4 1.430(6) 1_445 ?
C8 H8 0.9300 . ?
C9 C10 1.348(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.505(7) . ?
C12 C13 1.388(8) . ?
C12 C17 1.392(8) . ?
C13 C14 1.366(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.523(7) . ?
C19 C24 1.389(8) . ?
C19 C20 1.394(8) . ?
C20 C21 1.404(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 H24 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
O2 Cu1 O3 158.95(16) . . ?
O2 Cu1 N3 94.20(16) . . ?
O3 Cu1 N3 89.79(16) . . ?
O2 Cu1 N1 87.27(16) . . ?
O3 Cu1 N1 90.16(16) . . ?
N3 Cu1 N1 175.99(18) . . ?
O2 Cu1 O1 113.01(15) . 2_757 ?
O3 Cu1 O1 87.52(14) . 2_757 ?
N3 Cu1 O1 91.04(16) . 2_757 ?
N1 Cu1 O1 84.96(16) . 2_757 ?
C4 S1 C7 89.0(2) . . ?
C18 O1 Cu1 143.1(3) . 2_757 ?
C18 O2 Cu1 124.6(3) . . ?
C11 O3 Cu1 114.1(3) . . ?
C1 N1 C2 106.7(4) . . ?
C1 N1 Cu1 128.8(4) . . ?
C2 N1 Cu1 124.4(3) . . ?
C1 N2 C3 107.3(4) . . ?
C1 N2 C4 126.4(4) . . ?
C3 N2 C4 126.1(4) . . ?
C8 N3 C10 106.3(4) . . ?
C8 N3 Cu1 121.2(3) . . ?
C10 N3 Cu1 132.1(3) . . ?
C8 N4 C9 107.6(4) . . ?
C8 N4 C7 122.1(4) . 1_665 ?
C9 N4 C7 129.9(4) . 1_665 ?
N1 C1 N2 110.4(5) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
C3 C2 N1 109.4(5) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 106.2(5) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 C4 N2 124.8(5) . . ?
C5 C4 S1 114.0(4) . . ?
N2 C4 S1 121.1(4) . . ?
C4 C5 C6 110.9(5) . . ?
C4 C5 H5 124.5 . . ?
C6 C5 H5 124.5 . . ?
C7 C6 C5 112.9(5) . . ?
C7 C6 H6 123.6 . . ?
C5 C6 H6 123.6 . . ?
C6 C7 N4 125.5(5) . 1_445 ?
C6 C7 S1 113.2(4) . . ?
N4 C7 S1 121.2(4) 1_445 . ?
N3 C8 N4 110.6(4) . . ?
N3 C8 H8 124.7 . . ?
N4 C8 H8 124.7 . . ?
C10 C9 N4 106.4(5) . . ?
C10 C9 H9 126.8 . . ?
N4 C9 H9 126.8 . . ?
C9 C10 N3 109.1(5) . . ?
C9 C10 H10 125.4 . . ?
N3 C10 H10 125.4 . . ?
O4 C11 O3 123.2(5) . . ?
O4 C11 C12 120.3(5) . . ?
O3 C11 C12 116.4(5) . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 C11 120.0(5) . . ?
C17 C12 C11 121.3(5) . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
O1 C18 O2 126.9(5) . . ?
O1 C18 C19 119.1(5) . . ?
O2 C18 C19 114.0(5) . . ?
C24 C19 C20 119.8(5) . . ?
C24 C19 C18 120.9(5) . . ?
C20 C19 C18 119.1(5) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C19 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?

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
O3 Cu1 O2 C18 -168.8(4) . . . . ?
N3 Cu1 O2 C18 -68.4(4) . . . . ?
N1 Cu1 O2 C18 107.9(4) . . . . ?
O1 Cu1 O2 C18 24.6(4) 2_757 . . . ?
O2 Cu1 O3 C11 31.0(6) . . . . ?
N3 Cu1 O3 C11 -70.2(4) . . . . ?
N1 Cu1 O3 C11 113.8(4) . . . . ?
O1 Cu1 O3 C11 -161.2(4) 2_757 . . . ?
O2 Cu1 N1 C1 -4.4(5) . . . . ?
O3 Cu1 N1 C1 -163.5(5) . . . . ?
N3 Cu1 N1 C1 107(2) . . . . ?
O1 Cu1 N1 C1 109.0(5) 2_757 . . . ?
O2 Cu1 N1 C2 -179.8(5) . . . . ?
O3 Cu1 N1 C2 21.1(5) . . . . ?
N3 Cu1 N1 C2 -68(3) . . . . ?
O1 Cu1 N1 C2 -66.4(4) 2_757 . . . ?
O2 Cu1 N3 C8 169.2(4) . . . . ?
O3 Cu1 N3 C8 -31.5(4) . . . . ?
N1 Cu1 N3 C8 58(3) . . . . ?
O1 Cu1 N3 C8 56.0(4) 2_757 . . . ?
O2 Cu1 N3 C10 -3.1(5) . . . . ?
O3 Cu1 N3 C10 156.2(5) . . . . ?
N1 Cu1 N3 C10 -115(2) . . . . ?
O1 Cu1 N3 C10 -116.3(5) 2_757 . . . ?
C2 N1 C1 N2 -0.6(6) . . . . ?
Cu1 N1 C1 N2 -176.7(3) . . . . ?
C3 N2 C1 N1 0.1(6) . . . . ?
C4 N2 C1 N1 177.0(5) . . . . ?
C1 N1 C2 C3 0.9(7) . . . . ?
Cu1 N1 C2 C3 177.2(4) . . . . ?
N1 C2 C3 N2 -0.8(7) . . . . ?
C1 N2 C3 C2 0.4(6) . . . . ?
C4 N2 C3 C2 -176.5(5) . . . . ?
C1 N2 C4 C5 -128.3(6) . . . . ?
C3 N2 C4 C5 48.0(8) . . . . ?
C1 N2 C4 S1 55.5(7) . . . . ?
C3 N2 C4 S1 -128.2(5) . . . . ?
C7 S1 C4 C5 1.7(4) . . . . ?
C7 S1 C4 N2 178.2(4) . . . . ?
N2 C4 C5 C6 -177.3(5) . . . . ?
S1 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C6 C7 N4 177.0(5) . . . 1_445 ?
C5 C6 C7 S1 2.0(6) . . . . ?
C4 S1 C7 C6 -2.1(4) . . . . ?
C4 S1 C7 N4 -177.3(4) . . . 1_445 ?
C10 N3 C8 N4 -0.5(6) . . . . ?
Cu1 N3 C8 N4 -174.6(3) . . . . ?
C9 N4 C8 N3 -0.1(6) . . . . ?
C7 N4 C8 N3 172.6(5) 1_665 . . . ?
C8 N4 C9 C10 0.7(6) . . . . ?
C7 N4 C9 C10 -171.3(5) 1_665 . . . ?
N4 C9 C10 N3 -1.0(6) . . . . ?
C8 N3 C10 C9 1.0(6) . . . . ?
Cu1 N3 C10 C9 174.1(4) . . . . ?
Cu1 O3 C11 O4 -13.9(6) . . . . ?
Cu1 O3 C11 C12 162.2(3) . . . . ?
O4 C11 C12 C13 11.0(8) . . . . ?
O3 C11 C12 C13 -165.3(5) . . . . ?
O4 C11 C12 C17 -170.4(5) . . . . ?
O3 C11 C12 C17 13.4(8) . . . . ?
C17 C12 C13 C14 -1.2(9) . . . . ?
C11 C12 C13 C14 177.5(6) . . . . ?
C12 C13 C14 C15 -0.1(10) . . . . ?
C13 C14 C15 C16 1.3(10) . . . . ?
C14 C15 C16 C17 -1.0(9) . . . . ?
C15 C16 C17 C12 -0.4(9) . . . . ?
C13 C12 C17 C16 1.5(8) . . . . ?
C11 C12 C17 C16 -177.2(5) . . . . ?
Cu1 O1 C18 O2 -88.6(7) 2_757 . . . ?
Cu1 O1 C18 C19 91.6(7) 2_757 . . . ?
Cu1 O2 C18 O1 17.1(7) . . . . ?
Cu1 O2 C18 C19 -163.0(3) . . . . ?
O1 C18 C19 C24 -178.1(5) . . . . ?
O2 C18 C19 C24 2.1(7) . . . . ?
O1 C18 C19 C20 -2.7(7) . . . . ?
O2 C18 C19 C20 177.4(4) . . . . ?
C24 C19 C20 C21 0.6(8) . . . . ?
C18 C19 C20 C21 -174.9(5) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C20 C21 C22 C23 -2.3(8) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
C22 C23 C24 C19 -0.1(8) . . . . ?
C20 C19 C24 C23 -1.0(8) . . . . ?
C18 C19 C24 C23 174.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.197
####################################################################### 
# 
# 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_3apr
_database_code_depnum_ccdc_archive 'CCDC 945262'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Cu2 N4 O8 S'
_chemical_formula_sum            'C38 H28 Cu2 N4 O8 S'
_chemical_formula_weight         827.78

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.070(5)
_cell_length_b                   10.681(6)
_cell_length_c                   18.871(12)
_cell_angle_alpha                85.22(2)
_cell_angle_beta                 74.62(2)
_cell_angle_gamma                71.56(2)
_cell_volume                     1856.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3754
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      31.3

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8636
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13947
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6467
_reflns_number_gt                5735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0341P)²+9.2780P] 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         6467
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1834
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.91995(8) -0.05760(8) 0.05139(5) 0.0365(2) Uani 1 1 d . . .
Cu2 Cu -0.37038(10) -0.06460(13) 0.46001(5) 0.0635(4) Uani 1 1 d . . .
S1 S 0.34171(19) -0.2123(2) 0.28948(10) 0.0505(5) Uani 1 1 d . . .
O1 O 0.7638(5) 0.0674(5) 0.0130(3) 0.0492(13) Uani 1 1 d . . .
O2 O 1.1030(5) -0.1680(5) 0.0720(3) 0.0496(13) Uani 1 1 d . . .
O3 O 0.9186(6) 0.0879(5) 0.1113(3) 0.0547(14) Uani 1 1 d . . .
O4 O 0.9507(6) -0.1875(5) -0.0245(3) 0.0508(13) Uani 1 1 d . . .
O5 O -0.4461(5) 0.0407(5) 0.3813(3) 0.0517(13) Uani 1 1 d . . .
O6 O -0.3311(6) -0.1471(8) 0.5528(3) 0.090(2) Uani 1 1 d . . .
O7 O -0.4646(6) -0.1966(6) 0.4493(3) 0.0635(16) Uani 1 1 d . . .
O8 O -0.3179(7) 0.0907(9) 0.4815(4) 0.100(3) Uani 1 1 d . . .
N1 N 0.7706(6) -0.1170(5) 0.1387(3) 0.0374(13) Uani 1 1 d . . .
N2 N 0.5571(6) -0.1252(5) 0.2049(3) 0.0372(13) Uani 1 1 d . . .
N3 N 0.0534(6) -0.1825(7) 0.3172(3) 0.0512(17) Uani 1 1 d . . .
N4 N -0.1639(7) -0.1612(9) 0.3910(3) 0.061(2) Uani 1 1 d . . .
C1 C 0.6363(7) -0.1012(7) 0.1377(4) 0.0399(16) Uani 1 1 d . . .
H1 H 0.5994 -0.0762 0.0955 0.048 Uiso 1 1 calc R . .
C2 C 0.7787(7) -0.1488(7) 0.2098(4) 0.0407(16) Uani 1 1 d . . .
H2 H 0.8627 -0.1642 0.2273 0.049 Uiso 1 1 calc R . .
C3 C 0.6478(7) -0.1550(7) 0.2516(4) 0.0404(16) Uani 1 1 d . . .
H3 H 0.6239 -0.1756 0.3024 0.048 Uiso 1 1 calc R . .
C4 C 0.4075(7) -0.1112(7) 0.2229(4) 0.0374(15) Uani 1 1 d . . .
C5 C 0.3077(7) -0.0321(7) 0.1907(4) 0.0446(17) Uani 1 1 d . . .
H5 H 0.3266 0.0291 0.1528 0.054 Uiso 1 1 calc R . .
C6 C 0.1702(7) -0.0508(7) 0.2203(4) 0.0455(18) Uani 1 1 d . . .
H6 H 0.0862 -0.0032 0.2044 0.055 Uiso 1 1 calc R . .
C7 C 0.1716(7) -0.1436(8) 0.2735(4) 0.0458(18) Uani 1 1 d . . .
C8 C -0.0719(8) -0.0999(10) 0.3568(4) 0.063(2) Uani 1 1 d . . .
H8 H -0.0907 -0.0073 0.3593 0.075 Uiso 1 1 calc R . .
C9 C 0.0414(9) -0.3077(10) 0.3278(5) 0.075(3) Uani 1 1 d . . .
H9 H 0.1113 -0.3877 0.3077 0.090 Uiso 1 1 calc R . .
C10 C -0.0941(9) -0.2919(11) 0.3738(5) 0.075(3) Uani 1 1 d . . .
H10 H -0.1338 -0.3617 0.3913 0.090 Uiso 1 1 calc R . .
C11 C 0.7770(7) 0.1532(7) -0.0349(4) 0.0393(16) Uani 1 1 d . . .
C12 C 0.6412(8) 0.2472(7) -0.0502(4) 0.0445(18) Uani 1 1 d . . .
C13 C 0.5074(8) 0.2358(9) -0.0114(5) 0.060(2) Uani 1 1 d . . .
H13 H 0.5024 0.1695 0.0252 0.072 Uiso 1 1 calc R . .
C14 C 0.3796(9) 0.3217(11) -0.0259(6) 0.081(3) Uani 1 1 d . . .
H14 H 0.2882 0.3125 -0.0005 0.098 Uiso 1 1 calc R . .
C15 C 0.3890(13) 0.4190(10) -0.0773(7) 0.093(4) Uani 1 1 d . . .
H15 H 0.3031 0.4805 -0.0858 0.112 Uiso 1 1 calc R . .
C16 C 0.5219(12) 0.4288(9) -0.1168(7) 0.088(4) Uani 1 1 d . . .
H16 H 0.5273 0.4937 -0.1542 0.106 Uiso 1 1 calc R . .
C17 C 0.6466(10) 0.3443(8) -0.1021(5) 0.066(3) Uani 1 1 d . . .
H17 H 0.7377 0.3535 -0.1282 0.079 Uiso 1 1 calc R . .
C18 C 0.9707(7) 0.1803(7) 0.0877(4) 0.0424(17) Uani 1 1 d . . .
C19 C 0.9317(7) 0.2927(8) 0.1408(5) 0.0487(19) Uani 1 1 d . . .
C20 C 0.8485(9) 0.2870(9) 0.2110(5) 0.063(2) Uani 1 1 d . . .
H20 H 0.8202 0.2104 0.2271 0.076 Uiso 1 1 calc R . .
C21 C 0.8054(10) 0.3941(11) 0.2588(6) 0.083(3) Uani 1 1 d . . .
H21 H 0.7485 0.3903 0.3074 0.099 Uiso 1 1 calc R . .
C22 C 0.8462(12) 0.5051(11) 0.2347(8) 0.092(4) Uani 1 1 d . . .
H22 H 0.8157 0.5780 0.2670 0.111 Uiso 1 1 calc R . .
C23 C 0.9305(12) 0.5123(9) 0.1646(7) 0.081(3) Uani 1 1 d . . .
H23 H 0.9596 0.5886 0.1488 0.097 Uiso 1 1 calc R . .
C24 C 0.9717(9) 0.4058(8) 0.1177(6) 0.061(2) Uani 1 1 d . . .
H24 H 1.0283 0.4101 0.0690 0.073 Uiso 1 1 calc R . .
C25 C -0.5704(9) 0.1191(9) 0.3870(4) 0.057(2) Uani 1 1 d . . .
C26 C -0.6086(8) 0.1851(8) 0.3195(4) 0.0462(18) Uani 1 1 d . . .
C27 C -0.4993(8) 0.1810(7) 0.2552(4) 0.0461(18) Uani 1 1 d . . .
H27 H -0.4013 0.1373 0.2554 0.055 Uiso 1 1 calc R . .
C28 C -0.5322(10) 0.2397(8) 0.1915(5) 0.058(2) Uani 1 1 d . . .
H28 H -0.4572 0.2365 0.1481 0.070 Uiso 1 1 calc R . .
C29 C -0.6753(10) 0.3033(9) 0.1909(5) 0.067(2) Uani 1 1 d . . .
H29 H -0.6979 0.3446 0.1472 0.080 Uiso 1 1 calc R . .
C30 C -0.7852(10) 0.3071(9) 0.2537(5) 0.065(2) Uani 1 1 d . . .
H30 H -0.8832 0.3490 0.2527 0.078 Uiso 1 1 calc R . .
C31 C -0.7522(9) 0.2494(9) 0.3183(5) 0.062(2) Uani 1 1 d . . .
H31 H -0.8275 0.2538 0.3617 0.074 Uiso 1 1 calc R . .
C32 C -0.5945(10) -0.1857(12) 0.4806(4) 0.074(3) Uani 1 1 d . . .
C33 C -0.6511(10) -0.2995(13) 0.4719(4) 0.072(3) Uani 1 1 d . . .
C34 C -0.5617(11) -0.4074(11) 0.4317(6) 0.082(3) Uani 1 1 d . . .
H34 H -0.4638 -0.4126 0.4092 0.099 Uiso 1 1 calc R . .
C35 C -0.6135(12) -0.5106(11) 0.4236(6) 0.088(3) Uani 1 1 d . . .
H35 H -0.5502 -0.5848 0.3946 0.106 Uiso 1 1 calc R . .
C36 C -0.7536(14) -0.5077(15) 0.4564(6) 0.103(4) Uani 1 1 d . . .
H36 H -0.7873 -0.5792 0.4512 0.124 Uiso 1 1 calc R . .
C37 C -0.8413(15) -0.4008(19) 0.4962(7) 0.144(7) Uani 1 1 d . . .
H37 H -0.9390 -0.3963 0.5189 0.172 Uiso 1 1 calc R . .
C38 C -0.7914(13) -0.2947(16) 0.5050(6) 0.121(5) Uani 1 1 d . . .
H38 H -0.8550 -0.2203 0.5338 0.145 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.967(5) . ?
Cu1 O1 1.974(5) . ?
Cu1 O4 1.974(5) . ?
Cu1 O3 1.991(5) . ?
Cu1 N1 2.120(5) . ?
Cu1 Cu1 2.6597(19) 2_755 ?
Cu2 O5 1.958(5) . ?
Cu2 O6 1.972(6) . ?
Cu2 O7 1.981(6) . ?
Cu2 O8 1.994(8) . ?
Cu2 N4 2.125(7) . ?
Cu2 Cu2 2.641(2) 2_456 ?
S1 C4 1.723(7) . ?
S1 C7 1.734(7) . ?
O1 C11 1.245(8) . ?
O2 C11 1.276(8) 2_755 ?
O3 C18 1.257(8) . ?
O4 C18 1.256(9) 2_755 ?
O5 C25 1.250(9) . ?
O6 C25 1.278(9) 2_456 ?
O7 C32 1.256(10) . ?
O8 C32 1.241(12) 2_456 ?
N1 C1 1.314(8) . ?
N1 C2 1.374(9) . ?
N2 C1 1.360(8) . ?
N2 C3 1.382(8) . ?
N2 C4 1.415(8) . ?
N3 C8 1.354(10) . ?
N3 C9 1.373(11) . ?
N3 C7 1.416(9) . ?
N4 C8 1.303(10) . ?
N4 C10 1.372(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.339(9) . ?
C5 C6 1.420(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.350(10) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.377(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O2 1.276(8) 2_755 ?
C11 C12 1.502(9) . ?
C12 C17 1.370(11) . ?
C12 C13 1.390(11) . ?
C13 C14 1.403(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O4 1.256(9) 2_755 ?
C18 C19 1.514(10) . ?
C19 C20 1.376(11) . ?
C19 C24 1.393(11) . ?
C20 C21 1.400(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O6 1.278(9) 2_456 ?
C25 C26 1.485(11) . ?
C26 C31 1.396(11) . ?
C26 C27 1.398(10) . ?
C27 C28 1.379(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O8 1.241(12) 2_456 ?
C32 C33 1.534(14) . ?
C33 C34 1.356(14) . ?
C33 C38 1.371(13) . ?
C34 C35 1.394(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.342(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.415(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 167.6(2) . . ?
O2 Cu1 O4 87.7(2) . . ?
O1 Cu1 O4 90.3(2) . . ?
O2 Cu1 O3 90.2(2) . . ?
O1 Cu1 O3 89.1(2) . . ?
O4 Cu1 O3 167.7(2) . . ?
O2 Cu1 N1 100.0(2) . . ?
O1 Cu1 N1 92.4(2) . . ?
O4 Cu1 N1 100.4(2) . . ?
O3 Cu1 N1 91.9(2) . . ?
O2 Cu1 Cu1 86.36(15) . 2_755 ?
O1 Cu1 Cu1 81.35(15) . 2_755 ?
O4 Cu1 Cu1 86.85(16) . 2_755 ?
O3 Cu1 Cu1 80.86(16) . 2_755 ?
N1 Cu1 Cu1 170.46(16) . 2_755 ?
O5 Cu2 O6 168.1(2) . . ?
O5 Cu2 O7 89.8(2) . . ?
O6 Cu2 O7 90.8(3) . . ?
O5 Cu2 O8 87.2(3) . . ?
O6 Cu2 O8 89.7(3) . . ?
O7 Cu2 O8 167.9(3) . . ?
O5 Cu2 N4 95.1(2) . . ?
O6 Cu2 N4 96.6(3) . . ?
O7 Cu2 N4 96.6(3) . . ?
O8 Cu2 N4 95.3(3) . . ?
O5 Cu2 Cu2 81.87(16) . 2_456 ?
O6 Cu2 Cu2 86.35(17) . 2_456 ?
O7 Cu2 Cu2 84.12(18) . 2_456 ?
O8 Cu2 Cu2 83.8(2) . 2_456 ?
N4 Cu2 Cu2 176.9(2) . 2_456 ?
C4 S1 C7 89.6(3) . . ?
C11 O1 Cu1 126.6(5) . . ?
C11 O2 Cu1 120.3(4) 2_755 . ?
C18 O3 Cu1 126.0(5) . . ?
C18 O4 Cu1 119.9(5) 2_755 . ?
C25 O5 Cu2 126.8(5) . . ?
C25 O6 Cu2 120.1(6) 2_456 . ?
C32 O7 Cu2 123.0(7) . . ?
C32 O8 Cu2 123.1(6) 2_456 . ?
C1 N1 C2 106.3(6) . . ?
C1 N1 Cu1 123.2(4) . . ?
C2 N1 Cu1 129.0(4) . . ?
C1 N2 C3 106.8(5) . . ?
C1 N2 C4 125.2(6) . . ?
C3 N2 C4 127.8(6) . . ?
C8 N3 C9 106.8(7) . . ?
C8 N3 C7 125.3(8) . . ?
C9 N3 C7 127.9(7) . . ?
C8 N4 C10 104.9(7) . . ?
C8 N4 Cu2 123.5(7) . . ?
C10 N4 Cu2 131.5(6) . . ?
N1 C1 N2 111.2(6) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C3 C2 N1 109.7(6) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 106.0(6) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 N2 127.4(6) . . ?
C5 C4 S1 113.7(5) . . ?
N2 C4 S1 118.7(5) . . ?
C4 C5 C6 111.6(7) . . ?
C4 C5 H5 124.2 . . ?
C6 C5 H5 124.2 . . ?
C7 C6 C5 112.8(6) . . ?
C7 C6 H6 123.6 . . ?
C5 C6 H6 123.6 . . ?
C6 C7 N3 128.1(7) . . ?
C6 C7 S1 112.2(5) . . ?
N3 C7 S1 119.6(5) . . ?
N4 C8 N3 112.8(9) . . ?
N4 C8 H8 123.6 . . ?
N3 C8 H8 123.6 . . ?
N3 C9 C10 105.0(9) . . ?
N3 C9 H9 127.5 . . ?
C10 C9 H9 127.5 . . ?
N4 C10 C9 110.5(9) . . ?
N4 C10 H10 124.7 . . ?
C9 C10 H10 124.7 . . ?
O1 C11 O2 125.2(6) . 2_755 ?
O1 C11 C12 117.5(7) . . ?
O2 C11 C12 117.3(6) 2_755 . ?
C17 C12 C13 119.2(7) . . ?
C17 C12 C11 121.1(7) . . ?
C13 C12 C11 119.7(7) . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.9(10) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.9(10) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C17 C16 120.9(9) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O4 C18 O3 125.7(7) 2_755 . ?
O4 C18 C19 118.3(7) 2_755 . ?
O3 C18 C19 116.0(7) . . ?
C20 C19 C24 119.5(8) . . ?
C20 C19 C18 120.0(8) . . ?
C24 C19 C18 120.5(8) . . ?
C19 C20 C21 120.0(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.5(11) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.5(10) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C19 121.1(10) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
O5 C25 O6 124.7(8) . 2_456 ?
O5 C25 C26 118.4(7) . . ?
O6 C25 C26 116.9(8) 2_456 . ?
C31 C26 C27 118.9(7) . . ?
C31 C26 C25 121.3(7) . . ?
C27 C26 C25 119.7(7) . . ?
C28 C27 C26 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.4(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.2(8) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O8 C32 O7 125.8(10) 2_456 . ?
O8 C32 C33 116.4(8) 2_456 . ?
O7 C32 C33 117.7(10) . . ?
C34 C33 C38 119.1(11) . . ?
C34 C33 C32 120.0(9) . . ?
C38 C33 C32 120.8(11) . . ?
C33 C34 C35 120.0(10) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 121.7(13) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 117.9(13) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C38 121.4(12) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 119.8(13) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C11 -10.2(15) . . . . ?
O4 Cu1 O1 C11 -90.8(6) . . . . ?
O3 Cu1 O1 C11 76.9(6) . . . . ?
N1 Cu1 O1 C11 168.8(6) . . . . ?
Cu1 Cu1 O1 C11 -4.0(6) 2_755 . . . ?
O1 Cu1 O2 C11 5.4(14) . . . 2_755 ?
O4 Cu1 O2 C11 86.3(5) . . . 2_755 ?
O3 Cu1 O2 C11 -81.5(5) . . . 2_755 ?
N1 Cu1 O2 C11 -173.5(5) . . . 2_755 ?
Cu1 Cu1 O2 C11 -0.7(5) 2_755 . . 2_755 ?
O2 Cu1 O3 C18 92.1(6) . . . . ?
O1 Cu1 O3 C18 -75.6(6) . . . . ?
O4 Cu1 O3 C18 11.7(14) . . . . ?
N1 Cu1 O3 C18 -167.9(6) . . . . ?
Cu1 Cu1 O3 C18 5.8(5) 2_755 . . . ?
O2 Cu1 O4 C18 -84.0(5) . . . 2_755 ?
O1 Cu1 O4 C18 83.8(5) . . . 2_755 ?
O3 Cu1 O4 C18 -3.3(13) . . . 2_755 ?
N1 Cu1 O4 C18 176.2(5) . . . 2_755 ?
Cu1 Cu1 O4 C18 2.5(5) 2_755 . . 2_755 ?
O6 Cu2 O5 C25 -11.6(17) . . . . ?
O7 Cu2 O5 C25 81.3(7) . . . . ?
O8 Cu2 O5 C25 -87.0(7) . . . . ?
N4 Cu2 O5 C25 177.9(7) . . . . ?
Cu2 Cu2 O5 C25 -2.8(6) 2_456 . . . ?
O5 Cu2 O6 C25 10.2(19) . . . 2_456 ?
O7 Cu2 O6 C25 -82.5(7) . . . 2_456 ?
O8 Cu2 O6 C25 85.4(7) . . . 2_456 ?
N4 Cu2 O6 C25 -179.3(7) . . . 2_456 ?
Cu2 Cu2 O6 C25 1.6(7) 2_456 . . 2_456 ?
O5 Cu2 O7 C32 -84.8(6) . . . . ?
O6 Cu2 O7 C32 83.3(6) . . . . ?
O8 Cu2 O7 C32 -9.0(16) . . . . ?
N4 Cu2 O7 C32 -179.9(6) . . . . ?
Cu2 Cu2 O7 C32 -2.9(6) 2_456 . . . ?
O5 Cu2 O8 C32 82.3(8) . . . 2_456 ?
O6 Cu2 O8 C32 -86.2(8) . . . 2_456 ?
O7 Cu2 O8 C32 6.2(19) . . . 2_456 ?
N4 Cu2 O8 C32 177.2(8) . . . 2_456 ?
Cu2 Cu2 O8 C32 0.2(7) 2_456 . . 2_456 ?
O2 Cu1 N1 C1 -159.4(5) . . . . ?
O1 Cu1 N1 C1 20.9(6) . . . . ?
O4 Cu1 N1 C1 -69.8(6) . . . . ?
O3 Cu1 N1 C1 110.1(6) . . . . ?
Cu1 Cu1 N1 C1 69.3(12) 2_755 . . . ?
O2 Cu1 N1 C2 36.6(6) . . . . ?
O1 Cu1 N1 C2 -143.2(6) . . . . ?
O4 Cu1 N1 C2 126.1(6) . . . . ?
O3 Cu1 N1 C2 -54.0(6) . . . . ?
Cu1 Cu1 N1 C2 -94.8(10) 2_755 . . . ?
O5 Cu2 N4 C8 64.6(7) . . . . ?
O6 Cu2 N4 C8 -113.5(7) . . . . ?
O7 Cu2 N4 C8 155.0(6) . . . . ?
O8 Cu2 N4 C8 -23.1(7) . . . . ?
Cu2 Cu2 N4 C8 51(4) 2_456 . . . ?
O5 Cu2 N4 C10 -118.2(8) . . . . ?
O6 Cu2 N4 C10 63.7(8) . . . . ?
O7 Cu2 N4 C10 -27.8(8) . . . . ?
O8 Cu2 N4 C10 154.1(8) . . . . ?
Cu2 Cu2 N4 C10 -132(4) 2_456 . . . ?
C2 N1 C1 N2 -1.8(8) . . . . ?
Cu1 N1 C1 N2 -169.0(4) . . . . ?
C3 N2 C1 N1 1.6(8) . . . . ?
C4 N2 C1 N1 177.0(6) . . . . ?
C1 N1 C2 C3 1.4(8) . . . . ?
Cu1 N1 C2 C3 167.5(5) . . . . ?
N1 C2 C3 N2 -0.4(8) . . . . ?
C1 N2 C3 C2 -0.6(8) . . . . ?
C4 N2 C3 C2 -176.0(6) . . . . ?
C1 N2 C4 C5 -25.9(11) . . . . ?
C3 N2 C4 C5 148.6(8) . . . . ?
C1 N2 C4 S1 149.5(6) . . . . ?
C3 N2 C4 S1 -36.0(9) . . . . ?
C7 S1 C4 C5 -0.4(6) . . . . ?
C7 S1 C4 N2 -176.5(6) . . . . ?
N2 C4 C5 C6 176.0(7) . . . . ?
S1 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 N3 176.3(7) . . . . ?
C5 C6 C7 S1 -0.1(9) . . . . ?
C8 N3 C7 C6 -52.4(12) . . . . ?
C9 N3 C7 C6 127.0(10) . . . . ?
C8 N3 C7 S1 123.8(7) . . . . ?
C9 N3 C7 S1 -56.8(10) . . . . ?
C4 S1 C7 C6 0.3(6) . . . . ?
C4 S1 C7 N3 -176.5(7) . . . . ?
C10 N4 C8 N3 1.0(9) . . . . ?
Cu2 N4 C8 N3 178.8(5) . . . . ?
C9 N3 C8 N4 -0.8(10) . . . . ?
C7 N3 C8 N4 178.7(7) . . . . ?
C8 N3 C9 C10 0.3(10) . . . . ?
C7 N3 C9 C10 -179.2(7) . . . . ?
C8 N4 C10 C9 -0.7(10) . . . . ?
Cu2 N4 C10 C9 -178.3(6) . . . . ?
N3 C9 C10 N4 0.2(11) . . . . ?
Cu1 O1 C11 O2 6.1(11) . . . 2_755 ?
Cu1 O1 C11 C12 -173.7(4) . . . . ?
O1 C11 C12 C17 -180.0(7) . . . . ?
O2 C11 C12 C17 0.1(11) 2_755 . . . ?
O1 C11 C12 C13 -0.1(10) . . . . ?
O2 C11 C12 C13 -179.9(7) 2_755 . . . ?
C17 C12 C13 C14 0.9(13) . . . . ?
C11 C12 C13 C14 -179.0(8) . . . . ?
C12 C13 C14 C15 -1.9(14) . . . . ?
C13 C14 C15 C16 3.2(17) . . . . ?
C14 C15 C16 C17 -3.4(18) . . . . ?
C13 C12 C17 C16 -1.1(14) . . . . ?
C11 C12 C17 C16 178.9(8) . . . . ?
C15 C16 C17 C12 2.3(16) . . . . ?
Cu1 O3 C18 O4 -10.2(10) . . . 2_755 ?
Cu1 O3 C18 C19 168.8(4) . . . . ?
O4 C18 C19 C20 -178.6(7) 2_755 . . . ?
O3 C18 C19 C20 2.4(10) . . . . ?
O4 C18 C19 C24 5.5(10) 2_755 . . . ?
O3 C18 C19 C24 -173.6(6) . . . . ?
C24 C19 C20 C21 -0.3(12) . . . . ?
C18 C19 C20 C21 -176.4(7) . . . . ?
C19 C20 C21 C22 0.4(14) . . . . ?
C20 C21 C22 C23 -0.9(16) . . . . ?
C21 C22 C23 C24 1.2(16) . . . . ?
C22 C23 C24 C19 -1.1(14) . . . . ?
C20 C19 C24 C23 0.7(12) . . . . ?
C18 C19 C24 C23 176.7(7) . . . . ?
Cu2 O5 C25 O6 2.6(13) . . . 2_456 ?
Cu2 O5 C25 C26 -177.2(5) . . . . ?
O5 C25 C26 C31 165.2(8) . . . . ?
O6 C25 C26 C31 -14.6(12) 2_456 . . . ?
O5 C25 C26 C27 -13.5(11) . . . . ?
O6 C25 C26 C27 166.7(8) 2_456 . . . ?
C31 C26 C27 C28 0.2(11) . . . . ?
C25 C26 C27 C28 178.9(7) . . . . ?
C26 C27 C28 C29 -0.2(12) . . . . ?
C27 C28 C29 C30 -0.7(13) . . . . ?
C28 C29 C30 C31 1.5(14) . . . . ?
C29 C30 C31 C26 -1.5(13) . . . . ?
C27 C26 C31 C30 0.6(12) . . . . ?
C25 C26 C31 C30 -178.1(8) . . . . ?
Cu2 O7 C32 O8 3.9(12) . . . 2_456 ?
Cu2 O7 C32 C33 -175.9(5) . . . . ?
O8 C32 C33 C34 -179.5(9) 2_456 . . . ?
O7 C32 C33 C34 0.3(12) . . . . ?
O8 C32 C33 C38 -0.3(13) 2_456 . . . ?
O7 C32 C33 C38 179.5(9) . . . . ?
C38 C33 C34 C35 1.0(15) . . . . ?
C32 C33 C34 C35 -179.7(8) . . . . ?
C33 C34 C35 C36 -1.2(15) . . . . ?
C34 C35 C36 C37 1.0(17) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C34 C33 C38 C37 -0.8(18) . . . . ?
C32 C33 C38 C37 180.0(11) . . . . ?
C36 C37 C38 C33 1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_13marb
_database_code_depnum_ccdc_archive 'CCDC 945263'
_audit_update_record             
;
2014-09-10 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 Cu2 N8 O13 S2'
_chemical_formula_sum            'C48 H44 Cu2 N8 O13 S2'
_chemical_formula_weight         1132.11

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-p 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.724(3)
_cell_length_b                   15.975(3)
_cell_length_c                   18.456(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                90.00
_cell_volume                     4929.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2419
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_T_max  0.9413
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25221
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_sigmaI/netI    0.2057
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9678
_reflns_number_gt                4110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1134P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9678
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2280
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.871
_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 0.14375(5) 0.37320(6) 0.37870(5) 0.0269(3) Uani 1 1 d . . .
Cu2 Cu 0.33291(5) 0.57928(6) 0.35176(5) 0.0327(3) Uani 1 1 d . . .
S1 S 0.22888(11) 0.63796(13) 0.60466(10) 0.0322(5) Uani 1 1 d . . .
S2 S 0.25658(12) 0.40177(13) 0.62212(11) 0.0364(5) Uani 1 1 d . . .
O1 O 0.0590(3) 0.4301(3) 0.3216(2) 0.0277(12) Uani 1 1 d . . .
O2 O 0.1335(3) 0.5031(4) 0.2464(3) 0.0449(15) Uani 1 1 d . . .
O3 O 0.2230(3) 0.3076(4) 0.4362(3) 0.0392(14) Uani 1 1 d . . .
O4 O 0.1095(3) 0.2472(3) 0.4644(3) 0.0439(15) Uani 1 1 d . . .
O5 O 0.2449(3) 0.6440(3) 0.3909(3) 0.0348(13) Uani 1 1 d . . .
O6 O 0.3327(4) 0.7356(4) 0.4335(4) 0.066(2) Uani 1 1 d . . .
O7 O 0.4254(3) 0.5271(4) 0.3075(3) 0.0416(15) Uani 1 1 d . . .
O8 O 0.3837(4) 0.3943(4) 0.2972(3) 0.0539(17) Uani 1 1 d . . .
O9W O 0.2470(3) 0.4651(3) 0.3385(3) 0.0359(13) Uani 1 1 d . . .
N1 N 0.1179(3) 0.4408(4) 0.4656(3) 0.0238(14) Uani 1 1 d . . .
N2 N 0.1130(3) 0.5420(4) 0.5430(3) 0.0211(13) Uani 1 1 d . . .
N3 N 0.2571(4) 0.7842(4) 0.6749(3) 0.0318(16) Uani 1 1 d . . .
N4 N 0.3133(4) 0.8651(4) 0.7566(4) 0.0374(17) Uani 1 1 d . . .
N5 N 0.3690(4) 0.5402(5) 0.4492(4) 0.0395(18) Uani 1 1 d . . .
N6 N 0.3768(4) 0.4685(5) 0.5486(4) 0.046(2) Uani 1 1 d . . .
N7 N 0.2142(4) 0.2841(4) 0.7180(3) 0.0332(16) Uani 1 1 d . . .
N8 N 0.1565(4) 0.2048(4) 0.7969(3) 0.0305(15) Uani 1 1 d . . .
C1 C 0.1422(4) 0.5165(5) 0.4797(4) 0.0254(17) Uani 1 1 d . . .
H1 H 0.1748 0.5483 0.4503 0.030 Uiso 1 1 calc R . .
C2 C 0.0702(4) 0.4181(5) 0.5222(4) 0.0253(17) Uani 1 1 d . . .
H2 H 0.0444 0.3668 0.5262 0.030 Uiso 1 1 calc R . .
C3 C 0.0662(4) 0.4791(5) 0.5697(4) 0.0265(17) Uani 1 1 d . . .
H3 H 0.0378 0.4796 0.6124 0.032 Uiso 1 1 calc R . .
C4 C 0.1330(4) 0.6181(5) 0.5776(4) 0.0250(17) Uani 1 1 d . . .
C5 C 0.0816(4) 0.6797(5) 0.5970(4) 0.0280(18) Uani 1 1 d . . .
H5 H 0.0269 0.6784 0.5870 0.034 Uiso 1 1 calc R . .
C6 C 0.1211(4) 0.7459(5) 0.6342(4) 0.0314(19) Uani 1 1 d . . .
H6 H 0.0953 0.7927 0.6523 0.038 Uiso 1 1 calc R . .
C7 C 0.2002(5) 0.7328(5) 0.6402(4) 0.0292(18) Uani 1 1 d . . .
C8 C 0.2488(5) 0.8213(5) 0.7395(4) 0.0316(19) Uani 1 1 d . . .
H8 H 0.2041 0.8167 0.7681 0.038 Uiso 1 1 calc R . .
C9 C 0.3306(6) 0.8060(6) 0.6500(5) 0.055(3) Uani 1 1 d . . .
H9 H 0.3527 0.7894 0.6066 0.066 Uiso 1 1 calc R . .
C10 C 0.3644(5) 0.8558(6) 0.7002(4) 0.052(3) Uani 1 1 d . . .
H10 H 0.4147 0.8803 0.6974 0.062 Uiso 1 1 calc R . .
C11 C 0.3456(4) 0.4726(5) 0.4826(4) 0.035(2) Uani 1 1 d . . .
H11 H 0.3113 0.4326 0.4623 0.042 Uiso 1 1 calc R . .
C12 C 0.4187(5) 0.5820(6) 0.4989(5) 0.052(3) Uani 1 1 d . . .
H12 H 0.4448 0.6322 0.4902 0.062 Uiso 1 1 calc R . .
C13 C 0.4233(5) 0.5397(6) 0.5601(5) 0.054(3) Uani 1 1 d . . .
H13 H 0.4518 0.5544 0.6022 0.065 Uiso 1 1 calc R . .
C14 C 0.3540(5) 0.4094(6) 0.6002(5) 0.053(3) Uani 1 1 d . . .
C15 C 0.4001(6) 0.3524(10) 0.6352(8) 0.135(7) Uani 1 1 d . . .
H15 H 0.4546 0.3457 0.6283 0.163 Uiso 1 1 calc R . .
C16 C 0.3541(7) 0.3032(10) 0.6845(8) 0.136(7) Uani 1 1 d . . .
H16 H 0.3758 0.2622 0.7149 0.163 Uiso 1 1 calc R . .
C17 C 0.2762(5) 0.3236(6) 0.6814(5) 0.052(3) Uani 1 1 d . . .
C18 C 0.2243(5) 0.2370(5) 0.7790(4) 0.0309(19) Uani 1 1 d . . .
H18 H 0.2726 0.2291 0.8041 0.037 Uiso 1 1 calc R . .
C19 C 0.1370(5) 0.2807(6) 0.6977(4) 0.042(2) Uani 1 1 d . . .
H19 H 0.1128 0.3068 0.6578 0.050 Uiso 1 1 calc R . .
C20 C 0.1013(5) 0.2316(5) 0.7467(4) 0.041(2) Uani 1 1 d . . .
H20 H 0.0472 0.2182 0.7463 0.049 Uiso 1 1 calc R . .
C21 C 0.0692(5) 0.4762(5) 0.2666(5) 0.036(2) Uani 1 1 d . . .
C22 C -0.0060(5) 0.4998(5) 0.2247(4) 0.0317(19) Uani 1 1 d . . .
C23 C -0.0807(5) 0.4677(6) 0.2431(4) 0.042(2) Uani 1 1 d . . .
H23 H -0.0854 0.4289 0.2803 0.050 Uiso 1 1 calc R . .
C24 C -0.1483(5) 0.4957(7) 0.2035(5) 0.058(3) Uani 1 1 d . . .
H24 H -0.1984 0.4743 0.2141 0.070 Uiso 1 1 calc R . .
C25 C -0.1418(6) 0.5538(6) 0.1496(5) 0.050(3) Uani 1 1 d . . .
H25 H -0.1876 0.5737 0.1257 0.060 Uiso 1 1 calc R . .
C26 C -0.0700(6) 0.5822(6) 0.1312(5) 0.050(2) Uani 1 1 d . . .
H26 H -0.0664 0.6209 0.0938 0.061 Uiso 1 1 calc R . .
C27 C -0.0008(5) 0.5550(5) 0.1669(5) 0.044(2) Uani 1 1 d . . .
H27 H 0.0489 0.5737 0.1521 0.053 Uiso 1 1 calc R . .
C28 C 0.1819(6) 0.2524(5) 0.4691(4) 0.035(2) Uani 1 1 d . . .
C29 C 0.2283(6) 0.1912(6) 0.5168(5) 0.052(2) Uani 1 1 d . . .
C30 C 0.1875(7) 0.1394(6) 0.5614(5) 0.060(3) Uani 1 1 d . . .
H30 H 0.1319 0.1414 0.5612 0.072 Uiso 1 1 calc R . .
C31 C 0.2273(11) 0.0841(8) 0.6067(7) 0.096(5) Uani 1 1 d . . .
H31 H 0.1996 0.0482 0.6368 0.115 Uiso 1 1 calc R . .
C32 C 0.3084(16) 0.0837(14) 0.6058(11) 0.187(11) Uani 1 1 d . . .
H32 H 0.3361 0.0464 0.6358 0.224 Uiso 1 1 calc R . .
C33 C 0.3513(15) 0.1360(16) 0.5624(15) 0.252(15) Uani 1 1 d . . .
H33 H 0.4069 0.1358 0.5631 0.303 Uiso 1 1 calc R . .
C34 C 0.3079(9) 0.1879(12) 0.5184(11) 0.169(9) Uani 1 1 d . . .
H34 H 0.3354 0.2232 0.4875 0.203 Uiso 1 1 calc R . .
C35 C 0.4328(5) 0.4517(7) 0.2877(4) 0.040(2) Uani 1 1 d . . .
C36 C 0.5077(5) 0.4311(7) 0.2509(5) 0.049(3) Uani 1 1 d . . .
C37 C 0.5260(6) 0.3515(7) 0.2367(6) 0.065(3) Uani 1 1 d . . .
H37 H 0.4920 0.3089 0.2512 0.078 Uiso 1 1 calc R . .
C38 C 0.5951(7) 0.3317(9) 0.2004(7) 0.090(4) Uani 1 1 d . . .
H38 H 0.6072 0.2760 0.1911 0.108 Uiso 1 1 calc R . .
C39 C 0.6447(8) 0.3922(12) 0.1787(10) 0.128(6) Uani 1 1 d . . .
H39 H 0.6899 0.3783 0.1530 0.153 Uiso 1 1 calc R . .
C40 C 0.6289(8) 0.4755(12) 0.1943(10) 0.150(7) Uani 1 1 d . . .
H40 H 0.6640 0.5177 0.1811 0.179 Uiso 1 1 calc R . .
C41 C 0.5575(7) 0.4942(9) 0.2311(8) 0.105(5) Uani 1 1 d . . .
H41 H 0.5447 0.5494 0.2417 0.127 Uiso 1 1 calc R . .
C42 C 0.2636(5) 0.7130(6) 0.4193(4) 0.041(2) Uani 1 1 d . . .
C43 C 0.1939(5) 0.7690(5) 0.4376(4) 0.038(2) Uani 1 1 d . . .
C44 C 0.1172(5) 0.7484(6) 0.4159(5) 0.048(2) Uani 1 1 d . . .
H44 H 0.1075 0.6980 0.3921 0.058 Uiso 1 1 calc R . .
C45 C 0.0548(6) 0.8015(7) 0.4291(6) 0.063(3) Uani 1 1 d . . .
H45 H 0.0031 0.7872 0.4141 0.076 Uiso 1 1 calc R . .
C46 C 0.0691(8) 0.8766(8) 0.4650(6) 0.076(4) Uani 1 1 d . . .
H46 H 0.0265 0.9123 0.4742 0.092 Uiso 1 1 calc R . .
C47 C 0.1453(9) 0.8991(7) 0.4873(5) 0.071(3) Uani 1 1 d . . .
H47 H 0.1551 0.9490 0.5119 0.085 Uiso 1 1 calc R . .
C48 C 0.2072(7) 0.8441(7) 0.4716(5) 0.060(3) Uani 1 1 d . . .
H48 H 0.2594 0.8589 0.4846 0.072 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.968(5) . ?
Cu1 N8 1.974(6) 4_565 ?
Cu1 O3 1.978(5) . ?
Cu1 N1 1.990(6) . ?
Cu1 O9W 2.399(5) . ?
Cu2 O5 1.952(5) . ?
Cu2 O7 1.955(6) . ?
Cu2 N5 1.982(6) . ?
Cu2 N4 1.989(6) 4_575 ?
Cu2 O9W 2.330(5) . ?
S1 C4 1.697(7) . ?
S1 C7 1.724(8) . ?
S2 C17 1.687(9) . ?
S2 C14 1.693(9) . ?
O1 C21 1.268(9) . ?
O2 C21 1.225(9) . ?
O3 C28 1.281(9) . ?
O4 C28 1.215(9) . ?
O5 C42 1.256(10) . ?
O6 C42 1.232(9) . ?
O7 C35 1.265(10) . ?
O8 C35 1.245(11) . ?
N1 C1 1.300(9) . ?
N1 C2 1.381(8) . ?
N2 C1 1.340(8) . ?
N2 C3 1.373(9) . ?
N2 C4 1.410(9) . ?
N3 C8 1.341(9) . ?
N3 C9 1.368(10) . ?
N3 C7 1.399(9) . ?
N4 C8 1.317(9) . ?
N4 C10 1.371(10) . ?
N4 Cu2 1.989(6) 4_576 ?
N5 C11 1.310(9) . ?
N5 C12 1.393(11) . ?
N6 C11 1.314(9) . ?
N6 C13 1.392(11) . ?
N6 C14 1.400(10) . ?
N7 C19 1.337(9) . ?
N7 C18 1.361(9) . ?
N7 C17 1.402(10) . ?
N8 C18 1.295(9) . ?
N8 C20 1.360(9) . ?
N8 Cu1 1.974(6) 4_566 ?
C1 H1 0.9300 . ?
C2 C3 1.314(10) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.361(10) . ?
C5 C6 1.415(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.342(10) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.336(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.316(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.348(14) . ?
C15 C16 1.440(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(12) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.348(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.508(10) . ?
C22 C27 1.390(11) . ?
C22 C23 1.400(10) . ?
C23 C24 1.403(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.335(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.516(12) . ?
C29 C34 1.333(15) . ?
C29 C30 1.362(12) . ?
C30 C31 1.377(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.36(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.37(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.478(11) . ?
C36 C37 1.336(13) . ?
C36 C41 1.363(15) . ?
C37 C38 1.387(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.341(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.39(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.421(15) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.513(12) . ?
C43 C48 1.368(12) . ?
C43 C44 1.374(11) . ?
C44 C45 1.372(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.395(14) . ?
C47 H47 0.9300 . ?
C48 H48 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 Cu1 N8 88.4(2) . 4_565 ?
O1 Cu1 O3 175.2(2) . . ?
N8 Cu1 O3 89.5(2) 4_565 . ?
O1 Cu1 N1 90.7(2) . . ?
N8 Cu1 N1 171.6(3) 4_565 . ?
O3 Cu1 N1 90.6(2) . . ?
O1 Cu1 O9W 93.79(19) . . ?
N8 Cu1 O9W 93.3(2) 4_565 . ?
O3 Cu1 O9W 90.7(2) . . ?
N1 Cu1 O9W 95.1(2) . . ?
O5 Cu2 O7 173.1(2) . . ?
O5 Cu2 N5 92.7(2) . . ?
O7 Cu2 N5 91.1(3) . . ?
O5 Cu2 N4 88.9(2) . 4_575 ?
O7 Cu2 N4 86.3(2) . 4_575 ?
N5 Cu2 N4 168.9(3) . 4_575 ?
O5 Cu2 O9W 89.1(2) . . ?
O7 Cu2 O9W 96.6(2) . . ?
N5 Cu2 O9W 91.3(2) . . ?
N4 Cu2 O9W 99.8(2) 4_575 . ?
C4 S1 C7 90.4(4) . . ?
C17 S2 C14 92.1(4) . . ?
C21 O1 Cu1 125.9(5) . . ?
C28 O3 Cu1 105.0(5) . . ?
C42 O5 Cu2 116.0(5) . . ?
C35 O7 Cu2 127.6(5) . . ?
Cu2 O9W Cu1 153.3(2) . . ?
C1 N1 C2 106.0(6) . . ?
C1 N1 Cu1 126.4(5) . . ?
C2 N1 Cu1 127.5(5) . . ?
C1 N2 C3 108.4(6) . . ?
C1 N2 C4 124.6(6) . . ?
C3 N2 C4 126.8(6) . . ?
C8 N3 C9 107.5(6) . . ?
C8 N3 C7 125.5(6) . . ?
C9 N3 C7 127.0(6) . . ?
C8 N4 C10 106.5(7) . . ?
C8 N4 Cu2 124.4(5) . 4_576 ?
C10 N4 Cu2 128.8(5) . 4_576 ?
C11 N5 C12 105.4(7) . . ?
C11 N5 Cu2 126.8(6) . . ?
C12 N5 Cu2 127.6(6) . . ?
C11 N6 C13 107.9(7) . . ?
C11 N6 C14 123.7(7) . . ?
C13 N6 C14 127.5(7) . . ?
C19 N7 C18 107.9(6) . . ?
C19 N7 C17 127.2(7) . . ?
C18 N7 C17 124.7(7) . . ?
C18 N8 C20 106.6(6) . . ?
C18 N8 Cu1 123.9(5) . 4_566 ?
C20 N8 Cu1 129.4(5) . 4_566 ?
N1 C1 N2 109.8(6) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
C3 C2 N1 110.5(7) . . ?
C3 C2 H2 124.7 . . ?
N1 C2 H2 124.7 . . ?
C2 C3 N2 105.3(6) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
C5 C4 N2 126.7(6) . . ?
C5 C4 S1 112.7(6) . . ?
N2 C4 S1 120.5(5) . . ?
C4 C5 C6 112.2(7) . . ?
C4 C5 H5 123.9 . . ?
C6 C5 H5 123.9 . . ?
C7 C6 C5 111.8(7) . . ?
C7 C6 H6 124.1 . . ?
C5 C6 H6 124.1 . . ?
C6 C7 N3 127.2(7) . . ?
C6 C7 S1 112.8(6) . . ?
N3 C7 S1 119.8(6) . . ?
N4 C8 N3 110.2(7) . . ?
N4 C8 H8 124.9 . . ?
N3 C8 H8 124.9 . . ?
C10 C9 N3 106.6(7) . . ?
C10 C9 H9 126.7 . . ?
N3 C9 H9 126.7 . . ?
C9 C10 N4 109.3(8) . . ?
C9 C10 H10 125.4 . . ?
N4 C10 H10 125.4 . . ?
N5 C11 N6 111.2(7) . . ?
N5 C11 H11 124.4 . . ?
N6 C11 H11 124.4 . . ?
C13 C12 N5 110.0(8) . . ?
C13 C12 H12 125.0 . . ?
N5 C12 H12 125.0 . . ?
C12 C13 N6 105.6(8) . . ?
C12 C13 H13 127.2 . . ?
N6 C13 H13 127.2 . . ?
C15 C14 N6 128.3(8) . . ?
C15 C14 S2 112.2(7) . . ?
N6 C14 S2 119.4(6) . . ?
C14 C15 C16 111.4(9) . . ?
C14 C15 H15 124.3 . . ?
C16 C15 H15 124.3 . . ?
C17 C16 C15 111.9(9) . . ?
C17 C16 H16 124.0 . . ?
C15 C16 H16 124.0 . . ?
C16 C17 N7 126.8(8) . . ?
C16 C17 S2 112.3(7) . . ?
N7 C17 S2 120.8(6) . . ?
N8 C18 N7 109.8(7) . . ?
N8 C18 H18 125.1 . . ?
N7 C18 H18 125.1 . . ?
N7 C19 C20 106.1(7) . . ?
N7 C19 H19 127.0 . . ?
C20 C19 H19 127.0 . . ?
C19 C20 N8 109.6(7) . . ?
C19 C20 H20 125.2 . . ?
N8 C20 H20 125.2 . . ?
O2 C21 O1 125.8(7) . . ?
O2 C21 C22 118.8(8) . . ?
O1 C21 C22 115.3(7) . . ?
C27 C22 C23 119.5(8) . . ?
C27 C22 C21 119.1(7) . . ?
C23 C22 C21 121.5(8) . . ?
C22 C23 C24 118.0(8) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 121.1(9) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.3(8) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.2(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 119.8(8) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
O4 C28 O3 124.0(8) . . ?
O4 C28 C29 119.5(8) . . ?
O3 C28 C29 116.5(8) . . ?
C34 C29 C30 118.6(11) . . ?
C34 C29 C28 122.3(10) . . ?
C30 C29 C28 119.1(9) . . ?
C29 C30 C31 121.0(12) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 117.6(14) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 122.9(16) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 116(2) . . ?
C34 C33 H33 121.9 . . ?
C32 C33 H33 121.9 . . ?
C29 C34 C33 123.7(19) . . ?
C29 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
O8 C35 O7 126.2(8) . . ?
O8 C35 C36 118.1(9) . . ?
O7 C35 C36 115.7(9) . . ?
C37 C36 C41 120.5(10) . . ?
C37 C36 C35 120.2(10) . . ?
C41 C36 C35 119.3(10) . . ?
C36 C37 C38 120.6(11) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.7(12) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.4(13) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 117.9(14) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C36 C41 C40 120.0(13) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
O6 C42 O5 124.5(9) . . ?
O6 C42 C43 120.2(9) . . ?
O5 C42 C43 115.3(8) . . ?
C48 C43 C44 118.8(9) . . ?
C48 C43 C42 120.2(9) . . ?
C44 C43 C42 120.8(8) . . ?
C45 C44 C43 120.6(10) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.8(11) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.9(11) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 117.4(11) . . ?
C46 C47 H47 121.3 . . ?
C48 C47 H47 121.3 . . ?
C43 C48 C47 122.4(10) . . ?
C43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?

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
N8 Cu1 O1 C21 -72.1(6) 4_565 . . . ?
O3 Cu1 O1 C21 -138(2) . . . . ?
N1 Cu1 O1 C21 116.3(6) . . . . ?
O9W Cu1 O1 C21 21.1(6) . . . . ?
O1 Cu1 O3 C28 -25(3) . . . . ?
N8 Cu1 O3 C28 -89.9(5) 4_565 . . . ?
N1 Cu1 O3 C28 81.6(5) . . . . ?
O9W Cu1 O3 C28 176.8(5) . . . . ?
O7 Cu2 O5 C42 -45(2) . . . . ?
N5 Cu2 O5 C42 77.8(6) . . . . ?
N4 Cu2 O5 C42 -91.2(6) 4_575 . . . ?
O9W Cu2 O5 C42 169.1(5) . . . . ?
O5 Cu2 O7 C35 -152.9(17) . . . . ?
N5 Cu2 O7 C35 84.3(7) . . . . ?
N4 Cu2 O7 C35 -106.5(7) 4_575 . . . ?
O9W Cu2 O7 C35 -7.1(7) . . . . ?
O5 Cu2 O9W Cu1 -42.4(5) . . . . ?
O7 Cu2 O9W Cu1 141.5(5) . . . . ?
N5 Cu2 O9W Cu1 50.2(6) . . . . ?
N4 Cu2 O9W Cu1 -131.2(5) 4_575 . . . ?
O1 Cu1 O9W Cu2 98.9(5) . . . . ?
N8 Cu1 O9W Cu2 -172.4(5) 4_565 . . . ?
O3 Cu1 O9W Cu2 -82.8(5) . . . . ?
N1 Cu1 O9W Cu2 7.9(6) . . . . ?
O1 Cu1 N1 C1 -81.9(6) . . . . ?
N8 Cu1 N1 C1 -166.0(15) 4_565 . . . ?
O3 Cu1 N1 C1 102.8(6) . . . . ?
O9W Cu1 N1 C1 12.0(6) . . . . ?
O1 Cu1 N1 C2 97.0(6) . . . . ?
N8 Cu1 N1 C2 13(2) 4_565 . . . ?
O3 Cu1 N1 C2 -78.4(6) . . . . ?
O9W Cu1 N1 C2 -169.1(5) . . . . ?
O5 Cu2 N5 C11 89.8(7) . . . . ?
O7 Cu2 N5 C11 -96.0(7) . . . . ?
N4 Cu2 N5 C11 -172.2(12) 4_575 . . . ?
O9W Cu2 N5 C11 0.6(7) . . . . ?
O5 Cu2 N5 C12 -84.0(7) . . . . ?
O7 Cu2 N5 C12 90.2(7) . . . . ?
N4 Cu2 N5 C12 14.0(19) 4_575 . . . ?
O9W Cu2 N5 C12 -173.2(7) . . . . ?
C2 N1 C1 N2 1.0(8) . . . . ?
Cu1 N1 C1 N2 -180.0(4) . . . . ?
C3 N2 C1 N1 -1.2(8) . . . . ?
C4 N2 C1 N1 174.2(6) . . . . ?
C1 N1 C2 C3 -0.3(8) . . . . ?
Cu1 N1 C2 C3 -179.4(5) . . . . ?
N1 C2 C3 N2 -0.4(8) . . . . ?
C1 N2 C3 C2 1.0(8) . . . . ?
C4 N2 C3 C2 -174.4(6) . . . . ?
C1 N2 C4 C5 122.6(8) . . . . ?
C3 N2 C4 C5 -62.8(11) . . . . ?
C1 N2 C4 S1 -61.6(9) . . . . ?
C3 N2 C4 S1 113.0(7) . . . . ?
C7 S1 C4 C5 -2.0(6) . . . . ?
C7 S1 C4 N2 -178.3(6) . . . . ?
N2 C4 C5 C6 176.9(7) . . . . ?
S1 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C6 C7 N3 -178.5(7) . . . . ?
C5 C6 C7 S1 -2.7(8) . . . . ?
C8 N3 C7 C6 43.4(12) . . . . ?
C9 N3 C7 C6 -136.5(9) . . . . ?
C8 N3 C7 S1 -132.1(7) . . . . ?
C9 N3 C7 S1 48.0(11) . . . . ?
C4 S1 C7 C6 2.7(6) . . . . ?
C4 S1 C7 N3 178.8(6) . . . . ?
C10 N4 C8 N3 0.4(9) . . . . ?
Cu2 N4 C8 N3 -173.1(5) 4_576 . . . ?
C9 N3 C8 N4 -0.1(10) . . . . ?
C7 N3 C8 N4 179.9(7) . . . . ?
C8 N3 C9 C10 -0.2(11) . . . . ?
C7 N3 C9 C10 179.8(8) . . . . ?
N3 C9 C10 N4 0.4(11) . . . . ?
C8 N4 C10 C9 -0.5(11) . . . . ?
Cu2 N4 C10 C9 172.7(7) 4_576 . . . ?
C12 N5 C11 N6 -0.3(10) . . . . ?
Cu2 N5 C11 N6 -175.2(5) . . . . ?
C13 N6 C11 N5 1.1(10) . . . . ?
C14 N6 C11 N5 171.0(8) . . . . ?
C11 N5 C12 C13 -0.6(10) . . . . ?
Cu2 N5 C12 C13 174.3(6) . . . . ?
N5 C12 C13 N6 1.2(11) . . . . ?
C11 N6 C13 C12 -1.4(10) . . . . ?
C14 N6 C13 C12 -170.8(8) . . . . ?
C11 N6 C14 C15 121.6(14) . . . . ?
C13 N6 C14 C15 -70.5(18) . . . . ?
C11 N6 C14 S2 -55.7(12) . . . . ?
C13 N6 C14 S2 112.3(9) . . . . ?
C17 S2 C14 C15 1.9(12) . . . . ?
C17 S2 C14 N6 179.6(9) . . . . ?
N6 C14 C15 C16 179.7(12) . . . . ?
S2 C14 C15 C16 -2.9(18) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C16 C17 N7 175.0(12) . . . . ?
C15 C16 C17 S2 -1.2(18) . . . . ?
C19 N7 C17 C16 -153.2(13) . . . . ?
C18 N7 C17 C16 21.9(17) . . . . ?
C19 N7 C17 S2 22.7(13) . . . . ?
C18 N7 C17 S2 -162.1(7) . . . . ?
C14 S2 C17 C16 -0.3(11) . . . . ?
C14 S2 C17 N7 -176.8(8) . . . . ?
C20 N8 C18 N7 -0.2(9) . . . . ?
Cu1 N8 C18 N7 176.4(5) 4_566 . . . ?
C19 N7 C18 N8 0.1(9) . . . . ?
C17 N7 C18 N8 -175.9(8) . . . . ?
C18 N7 C19 C20 0.1(9) . . . . ?
C17 N7 C19 C20 175.9(8) . . . . ?
N7 C19 C20 N8 -0.2(10) . . . . ?
C18 N8 C20 C19 0.2(10) . . . . ?
Cu1 N8 C20 C19 -176.1(6) 4_566 . . . ?
Cu1 O1 C21 O2 -11.7(11) . . . . ?
Cu1 O1 C21 C22 169.5(5) . . . . ?
O2 C21 C22 C27 -3.5(11) . . . . ?
O1 C21 C22 C27 175.4(7) . . . . ?
O2 C21 C22 C23 176.8(7) . . . . ?
O1 C21 C22 C23 -4.3(11) . . . . ?
C27 C22 C23 C24 -2.6(12) . . . . ?
C21 C22 C23 C24 177.1(8) . . . . ?
C22 C23 C24 C25 -1.3(13) . . . . ?
C23 C24 C25 C26 3.3(15) . . . . ?
C24 C25 C26 C27 -1.3(14) . . . . ?
C25 C26 C27 C22 -2.6(14) . . . . ?
C23 C22 C27 C26 4.5(12) . . . . ?
C21 C22 C27 C26 -175.2(7) . . . . ?
Cu1 O3 C28 O4 -1.8(9) . . . . ?
Cu1 O3 C28 C29 178.9(6) . . . . ?
O4 C28 C29 C34 172.8(13) . . . . ?
O3 C28 C29 C34 -7.8(16) . . . . ?
O4 C28 C29 C30 -9.1(12) . . . . ?
O3 C28 C29 C30 170.3(8) . . . . ?
C34 C29 C30 C31 -0.6(18) . . . . ?
C28 C29 C30 C31 -178.7(9) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 -1(4) . . . . ?
C30 C29 C34 C33 -1(3) . . . . ?
C28 C29 C34 C33 178(2) . . . . ?
C32 C33 C34 C29 1(4) . . . . ?
Cu2 O7 C35 O8 -5.1(12) . . . . ?
Cu2 O7 C35 C36 175.8(5) . . . . ?
O8 C35 C36 C37 -8.1(13) . . . . ?
O7 C35 C36 C37 171.0(8) . . . . ?
O8 C35 C36 C41 171.3(10) . . . . ?
O7 C35 C36 C41 -9.6(13) . . . . ?
C41 C36 C37 C38 -1.1(16) . . . . ?
C35 C36 C37 C38 178.3(9) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 2(3) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C37 C36 C41 C40 1(2) . . . . ?
C35 C36 C41 C40 -178.7(12) . . . . ?
C39 C40 C41 C36 1(3) . . . . ?
Cu2 O5 C42 O6 -11.4(11) . . . . ?
Cu2 O5 C42 C43 169.9(5) . . . . ?
O6 C42 C43 C48 -1.5(12) . . . . ?
O5 C42 C43 C48 177.2(8) . . . . ?
O6 C42 C43 C44 173.7(8) . . . . ?
O5 C42 C43 C44 -7.6(11) . . . . ?
C48 C43 C44 C45 -1.1(13) . . . . ?
C42 C43 C44 C45 -176.4(8) . . . . ?
C43 C44 C45 C46 -0.2(14) . . . . ?
C44 C45 C46 C47 0.4(15) . . . . ?
C45 C46 C47 C48 0.8(15) . . . . ?
C44 C43 C48 C47 2.4(14) . . . . ?
C42 C43 C48 C47 177.7(8) . . . . ?
C46 C47 C48 C43 -2.2(15) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 231 84 ' '
2 0.500 0.500 1.000 231 81 " ''four water molecules / formula unit"
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.204
