# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 Cu2 O13 S2'
_chemical_formula_weight         576.41

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'

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

_cell_length_a                   24.1267(4)
_cell_length_b                   24.1267(4)
_cell_length_c                   11.3077(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6582.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12566
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5805
_reflns_number_gt                4146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0800P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5805
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.462463(18) 0.50850(2) 0.10150(4) 0.03402(17) Uani 1 1 d . . .
Cu2 Cu 0.59865(2) 0.54413(2) 0.14732(5) 0.04296(19) Uani 1 1 d . . .
O1 O 0.55293(12) 0.56115(14) 0.2840(3) 0.0515(8) Uani 1 1 d . . .
O2 O 0.46950(11) 0.52079(13) 0.2678(2) 0.0437(7) Uani 1 1 d . . .
O3 O 0.48147(13) 0.88395(11) 0.8769(3) 0.0465(8) Uani 1 1 d . . .
O4 O 0.53538(13) 0.84798(11) 1.0174(3) 0.0481(8) Uani 1 1 d . . .
O5 O 0.33321(17) 0.5263(3) 0.5789(4) 0.141(2) Uani 1 1 d . . .
O6 O 0.36639(12) 0.54173(13) 0.7766(3) 0.0572(9) Uani 1 1 d . . .
O7 O 0.3305(2) 0.6172(2) 0.6660(4) 0.121(2) Uani 1 1 d . . .
O8 O 0.46971(15) 0.60707(12) 1.0414(3) 0.0596(9) Uani 1 1 d . . .
O9 O 0.56161(18) 0.64842(16) 1.0642(4) 0.0921(13) Uani 1 1 d . . .
O10 O 0.54199(16) 0.59180(13) 0.8950(4) 0.0813(13) Uani 1 1 d . . .
O11 O 0.54234(9) 0.49747(11) 0.0729(2) 0.0312(6) Uani 1 1 d . . .
H11A H 0.5461 0.4672 0.1048 0.037 Uiso 1 1 d R . .
O12 O 0.44732(15) 0.62987(12) 0.7738(3) 0.0625(10) Uani 1 1 d . . .
S1 S 0.35846(5) 0.56456(7) 0.66016(11) 0.0627(4) Uani 1 1 d . . .
S2 S 0.51978(6) 0.62974(5) 0.98420(14) 0.0625(4) Uani 1 1 d . . .
O1W O 0.65446(15) 0.59256(17) 0.2245(4) 0.0842(12) Uani 1 1 d . . .
H1WA H 0.6916 0.5805 0.2149 0.126 Uiso 1 1 d R . .
H1WB H 0.6556 0.6305 0.1987 0.126 Uiso 1 1 d R . .
C1 C 0.49113(17) 0.56937(16) 0.4439(4) 0.0357(9) Uani 1 1 d . . .
C2 C 0.44013(16) 0.55782(17) 0.4923(4) 0.0375(10) Uani 1 1 d . . .
H2 H 0.4153 0.5356 0.4509 0.045 Uiso 1 1 calc R . .
C3 C 0.42530(17) 0.57869(17) 0.6016(4) 0.0373(10) Uani 1 1 d . . .
C4 C 0.4627(2) 0.61095(17) 0.6615(4) 0.0476(12) Uani 1 1 d . . .
C5 C 0.5134(2) 0.6212(2) 0.6165(4) 0.0645(16) Uani 1 1 d . . .
H5 H 0.5386 0.6422 0.6599 0.077 Uiso 1 1 calc R . .
C6 C 0.5285(2) 0.6010(2) 0.5064(4) 0.0564(14) Uani 1 1 d . . .
H6 H 0.5634 0.6087 0.4752 0.068 Uiso 1 1 calc R . .
C7 C 0.4658(2) 0.68249(18) 0.8059(4) 0.0495(12) Uani 1 1 d . . .
C8 C 0.49618(18) 0.68848(16) 0.9067(4) 0.0433(11) Uani 1 1 d . . .
C9 C 0.50922(18) 0.74128(17) 0.9465(4) 0.0430(10) Uani 1 1 d . . .
H9 H 0.5294 0.7456 1.0160 0.052 Uiso 1 1 calc R . .
C10 C 0.49230(18) 0.78792(16) 0.8834(3) 0.0370(10) Uani 1 1 d . . .
C11 C 0.4627(2) 0.78017(18) 0.7802(4) 0.0584(14) Uani 1 1 d . . .
H11 H 0.4514 0.8108 0.7364 0.070 Uiso 1 1 calc R . .
C12 C 0.4498(2) 0.7279(2) 0.7415(4) 0.0651(15) Uani 1 1 d . . .
H12 H 0.4301 0.7233 0.6715 0.078 Uiso 1 1 calc R . .
C13 C 0.50639(18) 0.54816(17) 0.3219(4) 0.0365(10) Uani 1 1 d . . .
C14 C 0.50408(18) 0.84490(16) 0.9303(4) 0.0377(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0249(3) 0.0482(3) 0.0290(3) -0.0121(2) 0.0050(2) -0.0016(2)
Cu2 0.0297(3) 0.0635(4) 0.0357(3) -0.0196(3) 0.0082(2) -0.0093(2)
O1 0.0353(17) 0.080(2) 0.0390(18) -0.0285(17) 0.0113(14) -0.0129(15)
O2 0.0361(16) 0.067(2) 0.0275(15) -0.0125(15) 0.0041(13) -0.0107(14)
O3 0.074(2) 0.0229(14) 0.0429(18) -0.0037(13) -0.0244(16) 0.0027(14)
O4 0.068(2) 0.0323(16) 0.0441(18) -0.0107(14) -0.0214(16) 0.0104(14)
O5 0.063(3) 0.290(7) 0.069(3) -0.070(4) 0.018(2) -0.071(4)
O6 0.0519(19) 0.063(2) 0.057(2) 0.0020(17) 0.0138(17) -0.0052(16)
O7 0.102(3) 0.161(5) 0.101(4) 0.042(3) 0.037(3) 0.078(3)
O8 0.083(2) 0.0417(18) 0.054(2) 0.0083(16) 0.0225(19) 0.0089(16)
O9 0.100(3) 0.070(3) 0.106(3) 0.024(2) -0.029(3) -0.009(2)
O10 0.086(3) 0.0357(19) 0.122(4) 0.006(2) 0.049(3) 0.0095(18)
O11 0.0263(13) 0.0388(15) 0.0287(14) -0.0012(12) 0.0025(11) -0.0005(11)
O12 0.094(3) 0.0449(18) 0.048(2) -0.0288(16) 0.0323(19) -0.0290(17)
S1 0.0372(7) 0.1058(11) 0.0452(7) -0.0089(8) 0.0079(6) 0.0066(7)
S2 0.0656(9) 0.0339(6) 0.0882(11) 0.0100(7) 0.0050(8) -0.0033(6)
O1W 0.059(2) 0.100(3) 0.094(3) -0.036(3) 0.012(2) -0.026(2)
C1 0.041(2) 0.035(2) 0.031(2) -0.0074(19) 0.0036(19) 0.0017(18)
C2 0.034(2) 0.043(2) 0.035(2) -0.0113(19) -0.0004(19) -0.0044(18)
C3 0.039(2) 0.039(2) 0.034(2) -0.0065(19) 0.0060(19) 0.0079(19)
C4 0.072(3) 0.034(2) 0.037(3) -0.015(2) 0.021(2) -0.007(2)
C5 0.080(4) 0.067(3) 0.046(3) -0.036(3) 0.022(3) -0.038(3)
C6 0.057(3) 0.056(3) 0.056(3) -0.022(3) 0.014(2) -0.027(2)
C7 0.067(3) 0.036(2) 0.045(3) -0.017(2) 0.016(2) -0.008(2)
C8 0.048(3) 0.026(2) 0.056(3) -0.002(2) 0.003(2) 0.0019(19)
C9 0.051(3) 0.040(2) 0.038(2) -0.007(2) -0.009(2) -0.001(2)
C10 0.055(3) 0.027(2) 0.030(2) -0.0056(17) -0.005(2) 0.0021(19)
C11 0.096(4) 0.037(3) 0.042(3) -0.005(2) -0.023(3) -0.003(3)
C12 0.109(4) 0.049(3) 0.037(3) -0.013(2) -0.012(3) -0.011(3)
C13 0.043(3) 0.040(2) 0.027(2) -0.0014(18) 0.0051(19) 0.009(2)
C14 0.049(3) 0.032(2) 0.033(2) -0.0081(19) 0.000(2) -0.0030(19)

_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 1.912(3) . ?
Cu1 O3 1.925(3) 7_566 ?
Cu1 O11 1.972(2) . ?
Cu1 O11 1.981(3) 5_665 ?
Cu1 O10 2.422(3) 5_666 ?
Cu1 Cu1 2.9526(9) 5_665 ?
Cu2 O1 1.943(3) . ?
Cu2 O11 1.955(2) . ?
Cu2 O4 1.965(3) 3_654 ?
Cu2 O1W 1.985(3) . ?
Cu2 O6 2.396(3) 5_666 ?
O1 C13 1.242(5) . ?
O2 C13 1.266(5) . ?
O3 C14 1.245(5) . ?
O3 Cu1 1.925(3) 8_666 ?
O4 C14 1.243(5) . ?
O4 Cu2 1.965(3) 4_566 ?
O5 S1 1.438(5) . ?
O6 S1 1.440(3) . ?
O6 Cu2 2.396(3) 5_666 ?
O7 S1 1.440(5) . ?
O8 S2 1.475(3) . ?
O9 S2 1.428(4) . ?
O10 S2 1.464(4) . ?
O10 Cu1 2.422(3) 5_666 ?
O11 H11A 0.8201 . ?
O11 Cu1 1.981(3) 5_665 ?
O11 H11A 0.8201 . ?
O12 C7 1.394(5) . ?
O12 C4 1.399(5) . ?
S1 C3 1.777(4) . ?
S2 C8 1.761(4) . ?
O1W H1WA 0.9472 . ?
O1W H1WB 0.9601 . ?
C1 C2 1.375(5) . ?
C1 C6 1.377(6) . ?
C1 C13 1.517(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(6) . ?
C4 C5 1.348(6) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.363(6) . ?
C7 C12 1.372(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.394(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(6) . ?
C10 C14 1.501(5) . ?
C11 C12 1.369(6) . ?
C11 H11 0.9300 . ?
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
O2 Cu1 O3 86.74(12) . 7_566 ?
O2 Cu1 O11 95.47(11) . . ?
O3 Cu1 O11 177.77(12) 7_566 . ?
O2 Cu1 O11 174.92(12) . 5_665 ?
O3 Cu1 O11 94.45(11) 7_566 5_665 ?
O11 Cu1 O11 83.35(11) . 5_665 ?
O2 Cu1 O10 98.20(14) . 5_666 ?
O3 Cu1 O10 94.58(13) 7_566 5_666 ?
O11 Cu1 O10 84.91(11) . 5_666 ?
O11 Cu1 O10 86.64(13) 5_665 5_666 ?
O2 Cu1 Cu1 137.05(8) . 5_665 ?
O3 Cu1 Cu1 136.02(9) 7_566 5_665 ?
O11 Cu1 Cu1 41.79(8) . 5_665 ?
O11 Cu1 Cu1 41.56(7) 5_665 5_665 ?
O10 Cu1 Cu1 84.34(9) 5_666 5_665 ?
O1 Cu2 O11 93.99(11) . . ?
O1 Cu2 O4 171.74(12) . 3_654 ?
O11 Cu2 O4 94.12(11) . 3_654 ?
O1 Cu2 O1W 84.89(14) . . ?
O11 Cu2 O1W 178.69(14) . . ?
O4 Cu2 O1W 86.99(13) 3_654 . ?
O1 Cu2 O6 95.55(13) . 5_666 ?
O11 Cu2 O6 84.34(11) . 5_666 ?
O4 Cu2 O6 86.84(12) 3_654 5_666 ?
O1W Cu2 O6 96.43(16) . 5_666 ?
C13 O1 Cu2 137.3(3) . . ?
C13 O2 Cu1 128.2(3) . . ?
C14 O3 Cu1 128.9(3) . 8_666 ?
C14 O4 Cu2 134.2(3) . 4_566 ?
S1 O6 Cu2 134.9(2) . 5_666 ?
S2 O10 Cu1 126.6(2) . 5_666 ?
H11A O11 Cu2 104.3 . . ?
H11A O11 Cu1 99.0 . . ?
Cu2 O11 Cu1 122.07(13) . . ?
H11A O11 Cu1 112.3 . 5_665 ?
Cu2 O11 Cu1 120.73(13) . 5_665 ?
Cu1 O11 Cu1 96.65(11) . 5_665 ?
Cu2 O11 H11A 104.3 . . ?
Cu1 O11 H11A 99.0 . . ?
Cu1 O11 H11A 112.3 5_665 . ?
C7 O12 C4 116.7(3) . . ?
O5 S1 O6 113.3(3) . . ?
O5 S1 O7 113.4(4) . . ?
O6 S1 O7 111.0(2) . . ?
O5 S1 C3 105.6(2) . . ?
O6 S1 C3 107.08(19) . . ?
O7 S1 C3 105.8(3) . . ?
O9 S2 O10 112.0(3) . . ?
O9 S2 O8 114.7(3) . . ?
O10 S2 O8 111.7(2) . . ?
O9 S2 C8 106.8(2) . . ?
O10 S2 C8 106.2(2) . . ?
O8 S2 C8 104.6(2) . . ?
Cu2 O1W H1WA 114.2 . . ?
Cu2 O1W H1WB 116.5 . . ?
H1WA O1W H1WB 103.3 . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 C13 120.7(4) . . ?
C6 C1 C13 119.7(4) . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 S1 121.5(3) . . ?
C2 C3 S1 119.9(3) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 O12 121.5(4) . . ?
C3 C4 O12 117.3(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C12 120.7(4) . . ?
C8 C7 O12 119.1(4) . . ?
C12 C7 O12 120.0(5) . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 S2 120.3(3) . . ?
C9 C8 S2 120.3(4) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.4(4) . . ?
C11 C10 C14 121.4(4) . . ?
C9 C10 C14 120.2(4) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
O1 C13 O2 126.9(4) . . ?
O1 C13 C1 116.6(4) . . ?
O2 C13 C1 116.4(4) . . ?
O4 C14 O3 127.2(4) . . ?
O4 C14 C10 116.7(4) . . ?
O3 C14 C10 116.1(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
O11 Cu2 O1 C13 2.7(5) . . . . ?
O1W Cu2 O1 C13 -177.9(5) . . . . ?
O6 Cu2 O1 C13 -82.0(5) 5_666 . . . ?
O3 Cu1 O2 C13 -139.9(4) 7_566 . . . ?
O11 Cu1 O2 C13 40.3(4) . . . . ?
O10 Cu1 O2 C13 125.9(4) 5_666 . . . ?
Cu1 Cu1 O2 C13 35.4(4) 5_665 . . . ?
O1 Cu2 O11 H11A -83.1 . . . . ?
O4 Cu2 O11 H11A 98.5 3_654 . . . ?
O6 Cu2 O11 H11A 12.1 5_666 . . . ?
O1 Cu2 O11 Cu1 27.39(18) . . . . ?
O4 Cu2 O11 Cu1 -151.00(17) 3_654 . . . ?
O6 Cu2 O11 Cu1 122.59(17) 5_666 . . . ?
O1 Cu2 O11 Cu1 149.49(16) . . . 5_665 ?
O4 Cu2 O11 Cu1 -28.91(16) 3_654 . . 5_665 ?
O6 Cu2 O11 Cu1 -115.32(15) 5_666 . . 5_665 ?
O2 Cu1 O11 H11A 71.1 . . . . ?
O11 Cu1 O11 H11A -113.9 5_665 . . . ?
O10 Cu1 O11 H11A -26.7 5_666 . . . ?
Cu1 Cu1 O11 H11A -113.9 5_665 . . . ?
O2 Cu1 O11 Cu2 -42.18(18) . . . . ?
O11 Cu1 O11 Cu2 132.8(2) 5_665 . . . ?
O10 Cu1 O11 Cu2 -139.95(18) 5_666 . . . ?
Cu1 Cu1 O11 Cu2 132.8(2) 5_665 . . . ?
O2 Cu1 O11 Cu1 -175.03(12) . . . 5_665 ?
O11 Cu1 O11 Cu1 0.0 5_665 . . 5_665 ?
O10 Cu1 O11 Cu1 87.20(13) 5_666 . . 5_665 ?
Cu2 O6 S1 O5 45.6(3) 5_666 . . . ?
Cu2 O6 S1 O7 174.6(3) 5_666 . . . ?
Cu2 O6 S1 C3 -70.4(3) 5_666 . . . ?
Cu1 O10 S2 O9 98.7(3) 5_666 . . . ?
Cu1 O10 S2 O8 -31.6(4) 5_666 . . . ?
Cu1 O10 S2 C8 -145.0(3) 5_666 . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
C13 C1 C2 C3 -177.7(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 S1 178.4(3) . . . . ?
O5 S1 C3 C4 -175.3(5) . . . . ?
O6 S1 C3 C4 -54.3(4) . . . . ?
O7 S1 C3 C4 64.2(5) . . . . ?
O5 S1 C3 C2 5.9(5) . . . . ?
O6 S1 C3 C2 126.9(4) . . . . ?
O7 S1 C3 C2 -114.7(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
S1 C3 C4 C5 179.7(4) . . . . ?
C2 C3 C4 O12 -177.8(4) . . . . ?
S1 C3 C4 O12 3.4(6) . . . . ?
C7 O12 C4 C5 38.7(7) . . . . ?
C7 O12 C4 C3 -145.0(4) . . . . ?
C3 C4 C5 C6 2.2(9) . . . . ?
O12 C4 C5 C6 178.3(5) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
C13 C1 C6 C5 178.4(5) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C4 O12 C7 C8 -123.6(5) . . . . ?
C4 O12 C7 C12 61.4(6) . . . . ?
C12 C7 C8 C9 2.4(7) . . . . ?
O12 C7 C8 C9 -172.6(4) . . . . ?
C12 C7 C8 S2 -176.4(4) . . . . ?
O12 C7 C8 S2 8.6(6) . . . . ?
O9 S2 C8 C7 164.7(4) . . . . ?
O10 S2 C8 C7 45.0(5) . . . . ?
O8 S2 C8 C7 -73.3(4) . . . . ?
O9 S2 C8 C9 -14.1(5) . . . . ?
O10 S2 C8 C9 -133.8(4) . . . . ?
O8 S2 C8 C9 107.9(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
S2 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C8 C9 C10 C14 176.9(4) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C14 C10 C11 C12 -176.6(5) . . . . ?
C10 C11 C12 C7 0.6(8) . . . . ?
C8 C7 C12 C11 -2.2(8) . . . . ?
O12 C7 C12 C11 172.8(5) . . . . ?
Cu2 O1 C13 O2 -8.5(8) . . . . ?
Cu2 O1 C13 C1 174.2(3) . . . . ?
Cu1 O2 C13 O1 -19.6(6) . . . . ?
Cu1 O2 C13 C1 157.6(3) . . . . ?
C2 C1 C13 O1 179.0(4) . . . . ?
C6 C1 C13 O1 -0.4(6) . . . . ?
C2 C1 C13 O2 1.4(6) . . . . ?
C6 C1 C13 O2 -177.9(4) . . . . ?
Cu2 O4 C14 O3 27.2(7) 4_566 . . . ?
Cu2 O4 C14 C10 -153.1(3) 4_566 . . . ?
Cu1 O3 C14 O4 6.5(7) 8_666 . . . ?
Cu1 O3 C14 C10 -173.2(3) 8_666 . . . ?
C11 C10 C14 O4 -173.4(5) . . . . ?
C9 C10 C14 O4 9.3(6) . . . . ?
C11 C10 C14 O3 6.3(7) . . . . ?
C9 C10 C14 O3 -171.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.080

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 0.061 0.699 0.011 3440 585 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 949514'