data_filtered
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'As8 Cu12 S18'
_chemical_formula_weight 1939.22
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'As' 'As' 0.0499 2.0058
'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'
'Hg' 'Hg' -2.3894 9.2266
'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'
'Sb' 'Sb' -0.5866 1.5461
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting 'triclinic'
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
_cell_length_a 9.103(2)
_cell_length_b 9.860(3)
_cell_length_c 9.111(2)
_cell_angle_alpha 90.27(2)
_cell_angle_beta 109.53(2)
_cell_angle_gamma 107.58(2)
_cell_volume 729.6(3)
_cell_formula_units_Z 1
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 685
_cell_measurement_theta_min 9.8
_cell_measurement_theta_max 24.5
_exptl_crystal_description block
_exptl_crystal_colour black
_exptl_crystal_size_max 0.130
_exptl_crystal_size_mid 0.115
_exptl_crystal_size_min 0.100
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 4.414
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 900.0
_exptl_absorpt_coefficient_mu 18.845
_exptl_absorpt_correction_type 'gaussian'
_exptl_absorpt_correction_T_min 0.099
_exptl_absorpt_correction_T_max 0.152
_exptl_absorpt_process_details
'(ABSPACK; Oxford Diffraction, 2006)'
_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 'Oxford Xcalibur 3'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_diffrn_reflns_number 7725
_diffrn_reflns_av_R_equivalents 0.0810
_diffrn_reflns_av_sigmaI/netI 0.0490
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_theta_min 3.04
_diffrn_reflns_theta_max 29.01
_reflns_number_total 3845
_reflns_number_gt 1028
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement 'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction 'CrysAlis (Oxford Diffraction, 2006)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics 'DIAMOND (Brandenburg, 2001)'
_computing_publication_material 'SHELXS-97 (Sheldrick, 2008)'
_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens .
_refine_ls_hydrogen_treatment .
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.00(3)
_refine_ls_number_reflns 1028
_refine_ls_number_parameters 154
_refine_ls_number_restraints 3
_refine_ls_R_factor_all 0.0544
_refine_ls_R_factor_gt 0.0544
_refine_ls_wR_factor_ref 0.0569
_refine_ls_wR_factor_gt 0.0569
_refine_ls_goodness_of_fit_ref 1.042
_refine_ls_restrained_S_all 1.040
_refine_ls_shift/su_max 0.065
_refine_ls_shift/su_mean 0.059
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
As1 As 0.3757(15) 0.2343(12) 0.3262(15) 0.019(5) Uiso 1 1 d . . .
As2 As 0.1915(14) 0.0570(12) -0.0362(14) 0.010(4) Uiso 1 1 d . . .
As3 As 0.9593(12) 0.0624(11) 0.1880(14) 0.003(3) Uiso 1 1 d . . .
As4 As 0.2251(15) 0.8454(14) 0.2746(15) 0.021(4) Uiso 1 1 d . . .
As5 As 0.5335(16) 0.6405(14) 0.3944(15) 0.027(5) Uiso 1 1 d . . .
As6 As 0.2910(13) 0.6256(11) 0.6379(13) 0.010(3) Uiso 1 1 d . . .
As7 As 0.589(2) 0.4619(15) 0.734(2) 0.037(5) Uiso 1 1 d . . .
As8 As 0.7365(17) 0.8491(17) 0.7901(18) 0.024(4) Uiso 1 1 d . . .
Cu1 Cu 0.777(2) 0.6442(19) 0.130(2) 0.036(6) Uiso 1 1 d . . .
Cu2 Cu 0.340(2) 0.4496(17) -0.010(2) 0.023(5) Uiso 1 1 d . . .
Cu3 Cu 0.4706(19) 0.8396(16) 0.0272(19) 0.014(4) Uiso 1 1 d . . .
Cu4 Cu 0.0218(19) 0.6491(15) 0.8804(18) 0.029(6) Uiso 1 1 d . . .
Cu5 Cu 0.9746(18) 0.8452(14) 0.5173(16) 0.016(4) Uiso 1 1 d . . .
Cu6 Cu 0.8269(19) 0.4598(16) 0.490(2) 0.023(5) Uiso 1 1 d . . .
Cu7 Cu 0.137(2) 0.2452(18) 0.571(2) 0.025(5) Uiso 1 1 d . . .
Cu8 Cu 0.8979(13) 0.2435(11) 0.8620(14) 0.000(4) Uiso 1 1 d . . .
Cu9 Cu 0.681(2) 0.0407(16) 0.437(2) 0.036(7) Uiso 1 1 d . . .
Cu10 Cu 0.4402(18) 0.0465(18) 0.689(2) 0.022(5) Uiso 1 1 d . . .
Cu11 Cu 0.6236(19) 0.2420(18) 0.097(2) 0.029(5) Uiso 1 1 d . . .
Cu12 Cu 0.075(2) 0.4337(18) 0.225(2) 0.024(5) Uiso 1 1 d . . .
S1 S 0.276(3) 0.655(3) 0.886(3) 0.016(8) Uiso 1 1 d . . .
S2 S 0.478(3) 0.832(3) 0.301(3) 0.014(8) Uiso 1 1 d . . .
S3 S 0.884(3) 0.244(2) 0.107(3) 0.005(6) Uiso 1 1 d . . .
S4 S 0.707(2) 0.047(2) 0.691(2) 0.000(6) Uiso 1 1 d . . .
S5 S 0.405(3) 0.247(2) 0.598(3) 0.000(6) Uiso 1 1 d . . .
S6 S 0.769(3) 0.652(2) 0.376(3) 0.003(6) Uiso 1 1 d . . .
S7 S 0.061(4) 0.432(3) 0.471(3) 0.037(10) Uiso 1 1 d . . .
S8 S -0.002(3) 0.865(3) 0.791(3) 0.014(8) Uiso 1 1 d . . .
S9 S 0.621(3) 0.226(2) 0.332(3) 0.007(7) Uiso 1 1 d . . .
S10 S 0.836(3) 0.451(2) 0.741(3) 0.007(7) Uiso 1 1 d . . .
S11 S 0.232(4) 0.845(3) 0.519(4) 0.035(10) Uiso 1 1 d . . .
S12 S 0.134(3) 0.241(3) 0.814(3) 0.016(8) Uiso 1 1 d . . .
S13 S 0.932(3) 0.043(2) 0.412(3) 0.014(7) Uiso 1 1 d . . .
S14 S 0.733(3) 0.868(2) 0.035(3) 0.000(6) Uiso 1 1 d . . .
S15 S 0.326(3) 0.441(3) 0.242(4) 0.018(8) Uiso 1 1 d . . .
S16 S 0.017(3) 0.638(3) 0.132(4) 0.021(9) Uiso 1 1 d . . .
S17 S 0.428(3) 0.051(3) 0.948(3) 0.008(7) Uiso 1 1 d . . .
S18 S 0.585(3) 0.434(3) -0.011(3) 0.000(6) Uiso 1 1 d . . .
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S9 2.24(3) . ?
As1 S15 2.30(3) . ?
As1 S5 2.40(3) . ?
As2 S17 2.22(3) 1_554 ?
As2 S8 2.29(3) 1_544 ?
As2 S12 2.35(3) 1_554 ?
As3 S13 2.14(3) . ?
As3 S3 2.16(2) . ?
As3 S14 2.35(2) 1_545 ?
As4 S11 2.21(3) . ?
As4 S2 2.28(3) . ?
As4 S16 2.33(3) . ?
As5 S6 2.17(3) . ?
As5 S2 2.20(3) . ?
As5 S15 2.31(3) . ?
As6 S1 2.33(3) . ?
As6 S7 2.40(3) . ?
As6 S11 2.54(3) . ?
As7 S10 2.27(3) . ?
As7 S5 2.30(3) . ?
As7 S18 2.36(3) 1_556 ?
As8 S4 2.20(3) 1_565 ?
As8 S14 2.25(3) 1_556 ?
As8 S8 2.34(3) 1_655 ?
Cu1 S16 2.20(3) 1_655 ?
Cu1 S6 2.27(3) . ?
Cu1 S18 2.30(3) . ?
Cu1 S14 2.47(3) . ?
Cu2 S18 2.29(3) . ?
Cu2 S15 2.34(3) . ?
Cu2 S1 2.39(3) 1_554 ?
Cu2 S12 2.44(3) 1_554 ?
Cu3 S1 2.15(3) 1_554 ?
Cu3 S14 2.30(3) . ?
Cu3 S17 2.31(3) 1_564 ?
Cu3 S2 2.47(3) . ?
Cu4 S10 2.20(3) 1_455 ?
Cu4 S1 2.28(3) . ?
Cu4 S16 2.31(3) 1_556 ?
Cu4 S8 2.32(3) . ?
Cu5 S6 2.24(3) . ?
Cu5 S13 2.26(3) 1_565 ?
Cu5 S11 2.34(3) 1_655 ?
Cu5 S8 2.44(3) 1_655 ?
Cu6 S10 2.26(3) . ?
Cu6 S6 2.28(3) . ?
Cu6 S7 2.29(4) 1_655 ?
Cu6 S9 2.54(3) . ?
Cu7 S7 2.25(4) . ?
Cu7 S12 2.23(3) . ?
Cu7 S13 2.34(3) 1_455 ?
Cu7 S5 2.36(3) . ?
Cu8 S3 2.28(3) 1_556 ?
Cu8 S4 2.31(2) . ?
Cu8 S12 2.34(3) 1_655 ?
Cu8 S10 2.45(3) . ?
Cu9 S9 2.20(3) . ?
Cu9 S4 2.24(3) . ?
Cu9 S2 2.31(3) 1_545 ?
Cu9 S13 2.36(3) . ?
Cu10 S5 2.22(3) . ?
Cu10 S11 2.38(3) 1_545 ?
Cu10 S4 2.42(3) . ?
Cu10 S17 2.40(3) . ?
Cu11 S9 2.16(3) . ?
Cu11 S18 2.20(3) . ?
Cu11 S17 2.21(3) 1_554 ?
Cu11 S3 2.33(3) . ?
Cu12 S3 2.11(3) 1_455 ?
Cu12 S15 2.22(3) . ?
Cu12 S7 2.28(3) . ?
Cu12 S16 2.33(3) . ?
S1 Cu3 2.15(3) 1_556 ?
S1 Cu2 2.39(3) 1_556 ?
S2 Cu9 2.31(3) 1_565 ?
S3 Cu12 2.11(3) 1_655 ?
S3 Cu8 2.28(3) 1_554 ?
S4 As8 2.20(3) 1_545 ?
S7 Cu6 2.29(4) 1_455 ?
S8 As2 2.29(3) 1_566 ?
S8 As8 2.34(3) 1_455 ?
S8 Cu5 2.44(3) 1_455 ?
S10 Cu4 2.20(3) 1_655 ?
S11 Cu5 2.34(3) 1_455 ?
S11 Cu10 2.38(3) 1_565 ?
S12 Cu8 2.34(3) 1_455 ?
S12 As2 2.35(3) 1_556 ?
S12 Cu2 2.44(3) 1_556 ?
S13 Cu5 2.26(3) 1_545 ?
S13 Cu7 2.34(3) 1_655 ?
S14 As8 2.25(3) 1_554 ?
S14 As3 2.35(2) 1_565 ?
S16 Cu1 2.20(3) 1_455 ?
S16 Cu4 2.31(3) 1_554 ?
S17 Cu11 2.21(3) 1_556 ?
S17 As2 2.22(3) 1_556 ?
S17 Cu3 2.31(3) 1_546 ?
S18 As7 2.36(3) 1_554 ?
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
S9 As1 S15 113.1(9) . . ?
S9 As1 S5 103.1(9) . . ?
S15 As1 S5 105.7(10) . . ?
S17 As2 S8 103.7(10) 1_554 1_544 ?
S17 As2 S12 104.1(8) 1_554 1_554 ?
S8 As2 S12 98.4(11) 1_544 1_554 ?
S13 As3 S3 104.9(9) . . ?
S13 As3 S14 100.6(9) . 1_545 ?
S3 As3 S14 102.4(9) . 1_545 ?
S11 As4 S2 101.9(11) . . ?
S11 As4 S16 107.1(11) . . ?
S2 As4 S16 111.0(10) . . ?
S6 As5 S2 106.3(9) . . ?
S6 As5 S15 111.2(11) . . ?
S2 As5 S15 108.0(11) . . ?
S1 As6 S7 111.6(9) . . ?
S1 As6 S11 102.4(10) . . ?
S7 As6 S11 102.5(11) . . ?
S10 As7 S5 104.1(10) . . ?
S10 As7 S18 106.0(11) . 1_556 ?
S5 As7 S18 101.6(9) . 1_556 ?
S4 As8 S14 106.9(10) 1_565 1_556 ?
S4 As8 S8 101.3(9) 1_565 1_655 ?
S14 As8 S8 111.6(11) 1_556 1_655 ?
S16 Cu1 S6 111.6(13) 1_655 . ?
S16 Cu1 S18 106.5(12) 1_655 . ?
S6 Cu1 S18 107.9(10) . . ?
S16 Cu1 S14 109.9(10) 1_655 . ?
S6 Cu1 S14 104.8(11) . . ?
S18 Cu1 S14 116.3(13) . . ?
S18 Cu2 S15 111.3(12) . . ?
S18 Cu2 S1 114.7(10) . 1_554 ?
S15 Cu2 S1 109.4(12) . 1_554 ?
S18 Cu2 S12 104.1(12) . 1_554 ?
S15 Cu2 S12 110.5(9) . 1_554 ?
S1 Cu2 S12 106.6(13) 1_554 1_554 ?
S1 Cu3 S14 117.6(11) 1_554 . ?
S1 Cu3 S17 112.1(13) 1_554 1_564 ?
S14 Cu3 S17 104.0(9) . 1_564 ?
S1 Cu3 S2 108.4(10) 1_554 . ?
S14 Cu3 S2 106.7(10) . . ?
S17 Cu3 S2 107.4(11) 1_564 . ?
S10 Cu4 S1 109.4(12) 1_455 . ?
S10 Cu4 S16 106.2(10) 1_455 1_556 ?
S1 Cu4 S16 108.8(11) . 1_556 ?
S10 Cu4 S8 117.4(11) 1_455 . ?
S1 Cu4 S8 103.9(9) . . ?
S16 Cu4 S8 111.0(11) 1_556 . ?
S6 Cu5 S13 108.9(12) . 1_565 ?
S6 Cu5 S11 113.1(11) . 1_655 ?
S13 Cu5 S11 107.2(9) 1_565 1_655 ?
S6 Cu5 S8 112.3(10) . 1_655 ?
S13 Cu5 S8 109.4(10) 1_565 1_655 ?
S11 Cu5 S8 105.8(11) 1_655 1_655 ?
S10 Cu6 S6 115.7(11) . . ?
S10 Cu6 S7 109.7(12) . 1_655 ?
S6 Cu6 S7 112.7(10) . 1_655 ?
S10 Cu6 S9 107.8(9) . . ?
S6 Cu6 S9 110.9(11) . . ?
S7 Cu6 S9 98.6(12) 1_655 . ?
S7 Cu7 S12 108.3(11) . . ?
S7 Cu7 S13 104.5(13) . 1_455 ?
S12 Cu7 S13 109.3(10) . 1_455 ?
S7 Cu7 S5 117.3(9) . . ?
S12 Cu7 S5 104.5(13) . . ?
S13 Cu7 S5 112.8(11) 1_455 . ?
S3 Cu8 S4 113.4(9) 1_556 . ?
S3 Cu8 S12 122.7(10) 1_556 1_655 ?
S4 Cu8 S12 99.6(9) . 1_655 ?
S3 Cu8 S10 110.3(9) 1_556 . ?
S4 Cu8 S10 104.9(10) . . ?
S12 Cu8 S10 104.1(8) 1_655 . ?
S9 Cu9 S4 112.5(10) . . ?
S9 Cu9 S2 109.7(12) . 1_545 ?
S4 Cu9 S2 109.4(9) . 1_545 ?
S9 Cu9 S13 107.1(9) . . ?
S4 Cu9 S13 109.5(11) . . ?
S2 Cu9 S13 108.6(11) 1_545 . ?
S5 Cu10 S11 109.7(13) . 1_545 ?
S5 Cu10 S4 107.0(8) . . ?
S11 Cu10 S4 109.4(11) 1_545 . ?
S5 Cu10 S17 106.9(11) . . ?
S11 Cu10 S17 111.6(10) 1_545 . ?
S4 Cu10 S17 112.0(10) . . ?
S9 Cu11 S18 117.0(10) . . ?
S9 Cu11 S17 106.9(10) . 1_554 ?
S18 Cu11 S17 108.2(13) . 1_554 ?
S9 Cu11 S3 106.7(11) . . ?
S18 Cu11 S3 106.4(8) . . ?
S17 Cu11 S3 111.7(12) 1_554 . ?
S3 Cu12 S15 115.7(12) 1_455 . ?
S3 Cu12 S7 101.8(10) 1_455 . ?
S15 Cu12 S7 108.9(11) . . ?
S3 Cu12 S16 112.1(12) 1_455 . ?
S15 Cu12 S16 111.4(9) . . ?
S7 Cu12 S16 106.0(11) . . ?
Cu3 S1 Cu4 113.2(12) 1_556 . ?
Cu3 S1 As6 111.3(11) 1_556 . ?
Cu4 S1 As6 113.7(14) . . ?
Cu3 S1 Cu2 106.7(15) 1_556 1_556 ?
Cu4 S1 Cu2 110.8(10) . 1_556 ?
As6 S1 Cu2 100.3(12) . 1_556 ?
As5 S2 As4 116.6(10) . . ?
As5 S2 Cu9 111.8(11) . 1_565 ?
As4 S2 Cu9 110.1(11) . 1_565 ?
As5 S2 Cu3 110.8(12) . . ?
As4 S2 Cu3 101.3(11) . . ?
Cu9 S2 Cu3 105.1(10) 1_565 . ?
Cu12 S3 As3 108.9(12) 1_655 . ?
Cu12 S3 Cu8 102.0(10) 1_655 1_554 ?
As3 S3 Cu8 101.9(9) . 1_554 ?
Cu12 S3 Cu11 114.1(12) 1_655 . ?
As3 S3 Cu11 117.6(10) . . ?
Cu8 S3 Cu11 110.6(11) 1_554 . ?
As8 S4 Cu9 112.8(10) 1_545 . ?
As8 S4 Cu8 109.5(11) 1_545 . ?
Cu9 S4 Cu8 118.6(9) . . ?
As8 S4 Cu10 104.7(8) 1_545 . ?
Cu9 S4 Cu10 103.8(10) . . ?
Cu8 S4 Cu10 106.1(9) . . ?
Cu10 S5 As7 118.3(12) . . ?
Cu10 S5 Cu7 109.1(9) . . ?
As7 S5 Cu7 108.3(11) . . ?
Cu10 S5 As1 108.9(10) . . ?
As7 S5 As1 111.5(10) . . ?
Cu7 S5 As1 99.0(10) . . ?
As5 S6 Cu1 116.3(14) . . ?
As5 S6 Cu5 113.1(12) . . ?
Cu1 S6 Cu5 107.1(11) . . ?
As5 S6 Cu6 104.4(9) . . ?
Cu1 S6 Cu6 109.6(13) . . ?
Cu5 S6 Cu6 105.8(13) . . ?
Cu7 S7 Cu12 106.4(14) . . ?
Cu7 S7 Cu6 118.4(12) . 1_455 ?
Cu12 S7 Cu6 115.5(15) . 1_455 ?
Cu7 S7 As6 99.6(13) . . ?
Cu12 S7 As6 107.8(11) . . ?
Cu6 S7 As6 107.7(14) 1_455 . ?
As2 S8 As8 109.7(12) 1_566 1_455 ?
As2 S8 Cu4 111.5(12) 1_566 . ?
As8 S8 Cu4 101.3(9) 1_455 . ?
As2 S8 Cu5 120.5(10) 1_566 1_455 ?
As8 S8 Cu5 106.0(12) 1_455 1_455 ?
Cu4 S8 Cu5 106.1(12) . 1_455 ?
Cu11 S9 Cu9 114.7(12) . . ?
Cu11 S9 As1 107.0(12) . . ?
Cu9 S9 As1 113.0(10) . . ?
Cu11 S9 Cu6 105.3(11) . . ?
Cu9 S9 Cu6 111.2(12) . . ?
As1 S9 Cu6 104.8(10) . . ?
Cu4 S10 As7 106.4(11) 1_655 . ?
Cu4 S10 Cu6 107.9(10) 1_655 . ?
As7 S10 Cu6 104.8(12) . . ?
Cu4 S10 Cu8 109.5(12) 1_655 . ?
As7 S10 Cu8 112.4(9) . . ?
Cu6 S10 Cu8 115.4(12) . . ?
As4 S11 Cu5 107.5(14) . 1_455 ?
As4 S11 Cu10 113.0(11) . 1_565 ?
Cu5 S11 Cu10 109.3(13) 1_455 1_565 ?
As4 S11 As6 111.9(13) . . ?
Cu5 S11 As6 109.3(10) 1_455 . ?
Cu10 S11 As6 105.8(14) 1_565 . ?
Cu7 S12 Cu8 120.0(13) . 1_455 ?
Cu7 S12 As2 121.1(12) . 1_556 ?
Cu8 S12 As2 99.0(8) 1_455 1_556 ?
Cu7 S12 Cu2 112.3(11) . 1_556 ?
Cu8 S12 Cu2 100.9(11) 1_455 1_556 ?
As2 S12 Cu2 100.0(11) 1_556 1_556 ?
As3 S13 Cu5 113.5(12) . 1_545 ?
As3 S13 Cu9 119.6(13) . . ?
Cu5 S13 Cu9 103.6(9) 1_545 . ?
As3 S13 Cu7 103.9(10) . 1_655 ?
Cu5 S13 Cu7 108.5(12) 1_545 1_655 ?
Cu9 S13 Cu7 107.4(12) . 1_655 ?
As8 S14 Cu3 110.3(11) 1_554 . ?
As8 S14 As3 109.5(9) 1_554 1_565 ?
Cu3 S14 As3 121.6(10) . 1_565 ?
As8 S14 Cu1 102.5(11) 1_554 . ?
Cu3 S14 Cu1 102.8(8) . . ?
As3 S14 Cu1 108.3(11) 1_565 . ?
Cu12 S15 As1 110.6(10) . . ?
Cu12 S15 As5 114.3(13) . . ?
As1 S15 As5 110.7(14) . . ?
Cu12 S15 Cu2 108.3(14) . . ?
As1 S15 Cu2 106.4(12) . . ?
As5 S15 Cu2 106.0(10) . . ?
Cu1 S16 As4 110.0(13) 1_455 . ?
Cu1 S16 Cu4 109.2(14) 1_455 1_554 ?
As4 S16 Cu4 104.1(10) . 1_554 ?
Cu1 S16 Cu12 112.9(10) 1_455 . ?
As4 S16 Cu12 111.0(14) . . ?
Cu4 S16 Cu12 109.3(12) 1_554 . ?
Cu11 S17 As2 107.3(12) 1_556 1_556 ?
Cu11 S17 Cu3 112.4(14) 1_556 1_546 ?
As2 S17 Cu3 109.5(10) 1_556 1_546 ?
Cu11 S17 Cu10 109.2(11) 1_556 . ?
As2 S17 Cu10 115.8(12) 1_556 . ?
Cu3 S17 Cu10 102.7(12) 1_546 . ?
Cu11 S18 Cu2 109.1(10) . . ?
Cu11 S18 Cu1 113.2(13) . . ?
Cu2 S18 Cu1 104.4(13) . . ?
Cu11 S18 As7 119.4(11) . 1_554 ?
Cu2 S18 As7 107.4(12) . 1_554 ?
Cu1 S18 As7 102.2(11) . 1_554 ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full 29.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max 0.980
_refine_diff_density_min -0.789
_refine_diff_density_rms 0.183