 
data_gortdrumite
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'gortdrumite'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cu24 Fe2 Hg9 S23'
_chemical_formula_weight          4211.41
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Cu'  'Cu'  -1.9646   0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Hg'  'Hg'  -4.2923   7.6849
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'  -1.1336   3.1974
 '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'
 '-x, -y, -z'
 
_cell_length_a                    9.677(4)
_cell_length_b                    9.865(5)
_cell_length_c                    11.992(5)
_cell_angle_alpha                 77.85(4)
_cell_angle_beta                  79.42(3)
_cell_angle_gamma                 76.30(4)
_cell_volume                      1076.5(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     569
_cell_measurement_theta_min       6.4
_cell_measurement_theta_max       15.0
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.060
_exptl_crystal_size_mid           0.030
_exptl_crystal_size_min           0.020
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     6.496
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1842
_exptl_absorpt_coefficient_mu     84.327
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.098
_exptl_absorpt_correction_T_max   0.192
_exptl_absorpt_process_details    
'(ABSPACK; Oxford Diffraction, 2006)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Oxford Xcalibur 3'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6371
_diffrn_reflns_av_R_equivalents   0.0754
_diffrn_reflns_av_sigmaI/netI     0.0902
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.81
_diffrn_reflns_theta_max          64.92
_reflns_number_total              3335
_reflns_number_gt                 626
_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   'SHELXL-97 (Sheldrick, 2008)'
 
_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)+(0.0099P)²+0.0000P] where P=(Fo²+2Fc²)/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_number_reflns          3335
_refine_ls_number_parameters      143
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0833
_refine_ls_R_factor_gt            0.0559
_refine_ls_wR_factor_ref          0.1018
_refine_ls_wR_factor_gt           0.0992
_refine_ls_goodness_of_fit_ref    1.072
_refine_ls_restrained_S_all       1.072
_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
Hg1 Hg 0.0000 0.0000 0.5000 0.0564(7) Uani 1 2 d S . .
Hg2 Hg 0.0005(2) 0.0045(2) 0.81457(15) 0.0587(5) Uani 1 1 d . . .
Hg3 Hg 0.3903(2) 0.3727(2) 0.99758(15) 0.0611(6) Uani 1 1 d . . .
Hg4 Hg 0.3924(2) 0.3764(2) 0.33977(13) 0.0510(4) Uani 1 1 d . . .
Hg5 Hg 0.3897(2) 0.3757(2) 0.65560(13) 0.0502(4) Uani 1 1 d . . .
Cu1 Cu 0.4113(5) 0.9295(5) 0.1056(3) 0.0306(9) Uiso 1 1 d . . .
Cu2 Cu 0.4135(5) 0.9592(5) 0.7633(3) 0.0318(9) Uiso 1 1 d . . .
Cu3 Cu 0.4134(6) 0.9456(6) 0.4396(4) 0.0381(11) Uiso 1 1 d . . .
Cu4 Cu 0.1457(5) 0.2377(5) 0.5833(3) 0.0325(10) Uiso 1 1 d . . .
Cu5 Cu 0.1426(5) 0.2546(5) 0.2400(4) 0.0368(10) Uiso 1 1 d . . .
Cu6 Cu 0.1370(6) 0.2453(5) 0.9229(3) 0.0376(11) Uiso 1 1 d . . .
Cu7 Cu 0.1782(5) 0.6396(5) 0.1678(3) 0.0267(9) Uiso 1 1 d . . .
Cu8 Cu 0.1870(5) 0.6237(5) 0.5060(3) 0.0301(9) Uiso 1 1 d . . .
Cu9 Cu 0.1938(6) 0.6364(5) 0.8369(3) 0.0345(10) Uiso 1 1 d . . .
Cu10 Cu 0.7259(6) 0.1617(5) 0.9983(3) 0.0360(10) Uiso 1 1 d . . .
Cu11 Cu 0.7212(5) 0.1770(5) 0.6533(4) 0.0378(11) Uiso 1 1 d . . .
Cu12 Cu 0.0033(7) 0.4982(7) 0.6673(4) 0.0419(9) Uiso 1 1 d . . .
Fe Fe 0.2752(5) 0.8465(6) 0.6703(3) 0.0323(9) Uiso 1 1 d . . .
S1 S 0.0360(15) 0.8096(15) 0.9683(11) 0.081(3) Uiso 1 1 d . . .
S2 S 0.9332(14) 0.2305(14) 0.6921(9) 0.071(3) Uiso 1 1 d . . .
S3 S 0.0481(12) 0.7884(13) 0.6328(8) 0.057(2) Uiso 1 1 d . . .
S4 S 0.5937(17) 0.2933(17) 0.1906(11) 0.088(4) Uiso 1 1 d . . .
S5 S 0.6100(16) 0.2991(16) 0.8741(12) 0.086(4) Uiso 1 1 d . . .
S6 S 0.4362(13) 0.7082(13) 0.4915(9) 0.063(2) Uiso 1 1 d . . .
S7 S 0.6470(14) 0.9519(14) 0.0600(9) 0.082(3) Uiso 1 1 d P . .
S8 S 0.1686(13) 0.4399(13) 0.7712(9) 0.067(3) Uiso 1 1 d . . .
S9 S 0.6576(15) 0.9406(16) 0.7237(12) 0.083(3) Uiso 1 1 d . . .
S10 S 0.1796(13) 0.4460(13) 0.4572(9) 0.061(2) Uiso 1 1 d . . .
S11 S 0.1322(11) 0.4413(11) 0.0482(8) 0.057(2) Uiso 0.50 1 d . . .
S12 S 0.6610(14) 0.9491(14) 0.3907(9) 0.068(3) 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
Hg1 S3 2.350(11) 2_566 ?
Hg1 S3 2.350(11) 1_545 ?
Hg2 S1 2.375(13) 1_545 ?
Hg2 S2 2.416(13) 1_455 ?
Hg2 Fe 3.158(5) 1_545 ?
Hg3 S11 2.425(11) 1_556 ?
Hg3 S5 2.409(14) . ?
Hg4 S10 2.317(12) . ?
Hg4 S4 2.499(15) . ?
Hg4 S6 2.722(12) 2_666 ?
Hg5 S6 2.345(12) 2_666 ?
Hg5 S8 2.354(12) . ?
Hg5 Cu8 3.198(5) . ?
Cu1 S7 2.179(12) 2_675 ?
Cu1 S5 2.271(16) 2_666 ?
Cu1 S7 2.298(14) . ?
Cu1 Cu10 2.402(6) 2_666 ?
Cu1 S9 2.544(15) 2_676 ?
Cu1 Cu11 3.017(6) 2_666 ?
Cu1 Cu2 3.024(6) 2_676 ?
Cu1 Cu1 3.058(7) 2_675 ?
Cu2 S12 2.055(12) 2_676 ?
Cu2 S9 2.293(15) . ?
Cu2 S7 2.385(13) 2_676 ?
Cu2 Fe 2.458(7) . ?
Cu2 S4 2.450(16) 2_666 ?
Cu2 Cu3 2.810(5) 2_676 ?
Cu2 Cu1 3.024(6) 2_676 ?
Cu2 Cu10 3.054(6) 2_667 ?
Cu3 S9 2.184(15) 2_676 ?
Cu3 S6 2.262(12) . ?
Cu3 S12 2.366(14) . ?
Cu3 S12 2.394(13) 2_676 ?
Cu3 Cu11 2.500(7) 2_666 ?
Cu3 Cu2 2.810(5) 2_676 ?
Cu3 Cu3 2.907(10) 2_676 ?
Cu3 Fe 2.919(6) . ?
Cu4 S2 2.232(12) 1_455 ?
Cu4 S12 2.309(14) 2_666 ?
Cu4 S10 2.334(12) . ?
Cu4 Cu12 2.902(9) . ?
Cu5 S3 2.231(11) 2_566 ?
Cu5 S9 2.414(16) 2_666 ?
Cu5 S11 2.628(9) . ?
Cu5 Cu12 2.848(9) 2_566 ?
Cu6 S1 2.032(13) 2_567 ?
Cu6 S8 2.385(12) . ?
Cu6 S7 2.502(15) 2_666 ?
Cu6 S11 2.675(12) 1_556 ?
Cu7 S5 2.214(15) 2_666 ?
Cu7 S2 2.283(13) 2_666 ?
Cu7 Cu10 2.685(6) 2_666 ?
Cu7 Cu12 2.751(6) 2_566 ?
Cu7 S11 2.812(11) . ?
Cu8 S10 1.982(13) . ?
Cu8 S3 2.452(13) . ?
Cu8 Cu11 2.631(6) 2_666 ?
Cu8 Cu12 2.685(6) . ?
Cu8 S6 2.697(12) . ?
Cu8 S2 2.801(13) 2_666 ?
Cu9 S4 2.270(16) 2_666 ?
Cu9 S8 2.318(14) . ?
Cu9 S1 2.598(15) . ?
Cu9 Fe 2.714(6) . ?
Cu10 S5 2.088(16) . ?
Cu10 S7 2.305(13) 1_546 ?
Cu10 Cu1 2.402(6) 2_666 ?
Cu10 S1 2.498(15) 2_667 ?
Cu10 Cu7 2.685(6) 2_666 ?
Cu10 Cu2 3.054(6) 2_667 ?
Cu11 S2 2.381(14) . ?
Cu11 S6 2.438(14) 2_666 ?
Cu11 S9 2.489(16) 1_545 ?
Cu11 Cu3 2.500(7) 2_666 ?
Cu11 Cu8 2.631(6) 2_666 ?
Cu11 Cu1 3.017(6) 2_666 ?
Cu12 S8 2.107(13) . ?
Cu12 S10 2.413(14) 2_566 ?
Cu12 Cu7 2.751(6) 2_566 ?
Cu12 Cu5 2.848(9) 2_566 ?
Fe S12 2.187(13) 2_676 ?
Fe S4 2.296(17) 2_666 ?
Fe S3 2.535(13) . ?
Fe S6 2.808(13) . ?
Fe Hg2 3.158(5) 1_565 ?
S1 Cu6 2.032(13) 2_567 ?
S1 Hg2 2.375(13) 1_565 ?
S1 Cu10 2.498(15) 2_667 ?
S2 Cu4 2.232(12) 1_655 ?
S2 Cu7 2.283(13) 2_666 ?
S2 Hg2 2.416(13) 1_655 ?
S2 Cu8 2.801(13) 2_666 ?
S3 Cu5 2.231(11) 2_566 ?
S3 Hg1 2.350(11) 1_565 ?
S4 Cu9 2.270(16) 2_666 ?
S4 Fe 2.296(17) 2_666 ?
S4 Cu2 2.450(16) 2_666 ?
S5 Cu7 2.214(15) 2_666 ?
S5 Cu1 2.271(16) 2_666 ?
S6 Hg5 2.345(11) 2_666 ?
S6 Cu11 2.438(14) 2_666 ?
S6 Hg4 2.722(12) 2_666 ?
S7 Cu1 2.179(12) 2_675 ?
S7 Cu10 2.305(13) 1_564 ?
S7 Cu2 2.385(13) 2_676 ?
S7 Cu6 2.502(15) 2_666 ?
S9 Cu3 2.184(15) 2_676 ?
S9 Cu5 2.414(16) 2_666 ?
S9 Cu11 2.489(16) 1_565 ?
S9 Cu1 2.544(15) 2_676 ?
S10 Cu12 2.413(14) 2_566 ?
S11 Hg3 2.425(10) 1_554 ?
S11 Cu6 2.675(12) 1_554 ?
S12 Cu2 2.055(12) 2_676 ?
S12 Cu13 2.187(13) 2_676 ?
S12 Cu4 2.309(14) 2_666 ?
S12 Cu3 2.394(13) 2_676 ?
 
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
S3 Hg1 S3 180.000(1) 2_566 1_545 ?
S1 Hg2 S2 167.1(5) 1_545 1_455 ?
S1 Hg2 Fe 87.9(4) 1_545 1_545 ?
S2 Hg2 Fe 104.1(3) 1_455 1_545 ?
S11 Hg3 S5 155.5(4) 1_556 . ?
S10 Hg4 S4 169.7(5) . . ?
S10 Hg4 S6 96.9(4) . 2_666 ?
S4 Hg4 S6 92.2(4) . 2_666 ?
S6 Hg5 S8 162.3(4) 2_666 . ?
S6 Hg5 Cu8 100.1(3) 2_666 . ?
S8 Hg5 Cu8 71.4(3) . . ?
S7 Cu1 S5 110.2(5) 2_675 2_666 ?
S7 Cu1 S7 93.9(5) 2_675 . ?
S5 Cu1 S7 111.8(6) 2_666 . ?
S7 Cu1 Cu10 60.2(4) 2_675 2_666 ?
S5 Cu1 Cu10 53.0(4) 2_666 2_666 ?
S7 Cu1 Cu10 128.6(4) . 2_666 ?
S7 Cu1 S9 117.3(5) 2_675 2_676 ?
S5 Cu1 S9 121.0(5) 2_666 2_676 ?
S7 Cu1 S9 98.1(5) . 2_676 ?
Cu10 Cu1 S9 132.8(4) 2_666 2_676 ?
S7 Cu1 Cu11 141.5(4) 2_675 2_666 ?
S5 Cu1 Cu11 68.8(4) 2_666 2_666 ?
S7 Cu1 Cu11 123.0(3) . 2_666 ?
Cu10 Cu1 Cu11 98.19(19) 2_666 2_666 ?
S9 Cu1 Cu11 52.3(3) 2_676 2_666 ?
S7 Cu1 Cu2 120.3(4) 2_675 2_676 ?
S5 Cu1 Cu2 126.4(4) 2_666 2_676 ?
S7 Cu1 Cu2 51.1(3) . 2_676 ?
Cu10 Cu1 Cu2 179.3(3) 2_666 2_676 ?
S9 Cu1 Cu2 47.7(4) 2_676 2_676 ?
Cu11 Cu1 Cu2 81.74(16) 2_666 2_676 ?
S7 Cu1 Cu1 48.6(3) 2_675 2_675 ?
S5 Cu1 Cu1 121.6(4) 2_666 2_675 ?
S7 Cu1 Cu1 45.3(3) . 2_675 ?
Cu10 Cu1 Cu1 96.6(2) 2_666 2_675 ?
S9 Cu1 Cu1 115.7(4) 2_676 2_675 ?
Cu11 Cu1 Cu1 165.2(3) 2_666 2_675 ?
Cu2 Cu1 Cu1 83.51(18) 2_676 2_675 ?
S12 Cu2 S9 104.9(5) 2_676 . ?
S12 Cu2 S7 127.6(5) 2_676 2_676 ?
S9 Cu2 S7 103.0(6) . 2_676 ?
S12 Cu2 Fe 57.1(4) 2_676 . ?
S9 Cu2 Fe 124.6(5) . . ?
S7 Cu2 Fe 130.2(4) 2_676 . ?
S12 Cu2 S4 110.8(6) 2_676 2_666 ?
S9 Cu2 S4 99.1(5) . 2_666 ?
S7 Cu2 S4 107.3(5) 2_676 2_666 ?
Cu13 Cu2 S4 55.8(4) . 2_666 ?
S12 Cu2 Cu3 55.6(4) 2_676 2_676 ?
S9 Cu2 Cu3 49.4(4) . 2_676 ?
S7 Cu2 Cu3 128.9(3) 2_676 2_676 ?
Cu13 Cu2 Cu3 95.87(17) . 2_676 ?
S4 Cu2 Cu3 117.9(4) 2_666 2_676 ?
S12 Cu2 Cu1 128.5(4) 2_676 2_676 ?
S9 Cu2 Cu1 55.1(4) . 2_676 ?
S7 Cu2 Cu1 48.5(3) 2_676 2_676 ?
Cu13 Cu2 Cu1 174.3(2) . 2_676 ?
S4 Cu2 Cu1 118.6(4) 2_666 2_676 ?
Cu3 Cu2 Cu1 87.74(17) 2_676 2_676 ?
S12 Cu2 Cu10 134.3(4) 2_676 2_667 ?
S9 Cu2 Cu10 120.6(4) . 2_667 ?
S7 Cu2 Cu10 48.2(3) 2_676 2_667 ?
Cu13 Cu2 Cu10 91.08(18) . 2_667 ?
S4 Cu2 Cu10 60.8(3) 2_666 2_667 ?
Cu3 Cu2 Cu10 170.0(2) 2_676 2_667 ?
Cu1 Cu2 Cu10 84.81(16) 2_676 2_667 ?
S9 Cu3 S6 121.8(6) 2_676 . ?
S9 Cu3 S12 98.5(5) 2_676 . ?
S6 Cu3 S12 97.5(5) . . ?
S9 Cu3 S12 120.2(6) 2_676 2_676 ?
S6 Cu3 S12 108.7(4) . 2_676 ?
S12 Cu3 S12 104.7(4) . 2_676 ?
S9 Cu3 Cu11 63.8(4) 2_676 2_666 ?
S6 Cu3 Cu11 61.4(4) . 2_666 ?
S12 Cu3 Cu11 125.2(4) . 2_666 ?
S12 Cu3 Cu11 129.4(4) 2_676 2_666 ?
S9 Cu3 Cu2 52.9(4) 2_676 2_676 ?
S6 Cu3 Cu2 116.2(3) . 2_676 ?
S12 Cu3 Cu2 45.8(3) . 2_676 ?
S12 Cu3 Cu2 127.7(4) 2_676 2_676 ?
Cu11 Cu3 Cu2 96.03(18) 2_666 2_676 ?
S9 Cu3 Cu3 122.3(5) 2_676 2_676 ?
S6 Cu3 Cu3 111.8(4) . 2_676 ?
S12 Cu3 Cu3 52.8(3) . 2_676 ?
S12 Cu3 Cu3 51.9(4) 2_676 2_676 ?
Cu11 Cu3 Cu3 173.1(4) 2_666 2_676 ?
Cu2 Cu3 Cu3 86.3(2) 2_676 2_676 ?
S9 Cu3 Fe 136.3(5) 2_676 . ?
S6 Cu3 Fe 64.2(3) . . ?
S12 Cu3 Fe 124.6(3) . . ?
S12 Cu3 Fe 47.4(3) 2_676 . ?
Cu11 Cu3 Fe 92.6(2) 2_666 . ?
Cu2 Cu3 Fe 170.1(2) 2_676 . ?
Cu3 Cu3 Fe 84.5(2) 2_676 . ?
S2 Cu4 S12 120.6(5) 1_455 2_666 ?
S2 Cu4 S10 119.5(5) 1_455 . ?
S12 Cu4 S10 119.5(5) 2_666 . ?
S2 Cu4 Cu12 65.2(4) 1_455 . ?
S12 Cu4 Cu12 141.1(4) 2_666 . ?
S10 Cu4 Cu12 64.7(3) . . ?
S3 Cu5 S9 108.4(5) 2_566 2_666 ?
S3 Cu5 S11 124.9(4) 2_566 . ?
S9 Cu5 S11 124.3(4) 2_666 . ?
S3 Cu5 Cu12 69.2(4) 2_566 2_566 ?
S9 Cu5 Cu12 138.2(4) 2_666 2_566 ?
S11 Cu5 Cu12 80.6(3) . 2_566 ?
S1 Cu6 S8 133.8(6) 2_567 . ?
S1 Cu6 S7 110.7(5) 2_567 2_666 ?
S8 Cu6 S7 115.0(4) . 2_666 ?
S1 Cu6 S11 88.8(5) 2_567 1_556 ?
S8 Cu6 S11 80.5(4) . 1_556 ?
S7 Cu6 S11 112.2(4) 2_666 1_556 ?
S5 Cu7 S2 101.4(5) 2_666 2_666 ?
S5 Cu7 Cu10 49.3(4) 2_666 2_666 ?
S2 Cu7 Cu10 101.5(4) 2_666 2_666 ?
S5 Cu7 Cu12 145.6(4) 2_666 2_566 ?
S2 Cu7 Cu12 67.5(3) 2_666 2_566 ?
Cu10 Cu7 Cu12 161.0(3) 2_666 2_566 ?
S5 Cu7 S11 117.4(5) 2_666 . ?
S2 Cu7 S11 141.2(4) 2_666 . ?
Cu10 Cu7 S11 104.4(2) 2_666 . ?
Cu12 Cu7 S11 79.2(3) 2_566 . ?
S10 Cu8 S3 140.5(4) . . ?
S10 Cu8 Cu11 117.4(3) . 2_666 ?
S3 Cu8 Cu11 94.4(3) . 2_666 ?
S10 Cu8 Cu12 73.3(3) . . ?
S3 Cu8 Cu12 69.4(3) . . ?
Cu11 Cu8 Cu12 158.2(3) 2_666 . ?
S10 Cu8 S6 122.1(5) . . ?
S3 Cu8 S6 94.9(4) . . ?
Cu11 Cu8 S6 54.4(3) 2_666 . ?
Cu12 Cu8 S6 138.4(3) . . ?
S10 Cu8 S2 87.3(4) . 2_666 ?
S3 Cu8 S2 95.9(4) . 2_666 ?
Cu11 Cu8 S2 51.9(3) 2_666 2_666 ?
Cu12 Cu8 S2 113.5(3) . 2_666 ?
S6 Cu8 S2 106.0(4) . 2_666 ?
S10 Cu8 Hg5 74.1(4) . . ?
S3 Cu8 Hg5 107.9(3) . . ?
Cu11 Cu8 Hg5 124.5(2) 2_666 . ?
Cu12 Cu8 Hg5 75.73(18) . . ?
S6 Cu8 Hg5 73.1(3) . . ?
S2 Cu8 Hg5 156.2(3) 2_666 . ?
S4 Cu9 S8 122.6(5) 2_666 . ?
S4 Cu9 S1 100.7(5) 2_666 . ?
S8 Cu9 S1 136.3(5) . . ?
S4 Cu9 Fe 54.0(4) 2_666 . ?
S8 Cu9 Fe 115.1(3) . . ?
S1 Cu9 Fe 93.9(3) . . ?
S5 Cu10 S7 112.3(6) . 1_546 ?
S5 Cu10 Cu1 60.3(5) . 2_666 ?
S7 Cu10 Cu1 55.1(3) 1_546 2_666 ?
S5 Cu10 S1 122.7(6) . 2_667 ?
S7 Cu10 S1 122.6(5) 1_546 2_667 ?
Cu1 Cu10 S1 149.4(4) 2_666 2_667 ?
S5 Cu10 Cu7 53.5(4) . 2_666 ?
S7 Cu10 Cu7 152.1(3) 1_546 2_666 ?
Cu1 Cu10 Cu7 100.7(2) 2_666 2_666 ?
S1 Cu10 Cu7 70.0(3) 2_667 2_666 ?
S5 Cu10 Cu2 123.4(4) . 2_667 ?
S7 Cu10 Cu2 50.5(3) 1_546 2_667 ?
Cu1 Cu10 Cu2 95.1(2) 2_666 2_667 ?
S1 Cu10 Cu2 104.1(3) 2_667 2_667 ?
Cu7 Cu10 Cu2 156.4(2) 2_666 2_667 ?
S2 Cu11 S6 131.4(4) . 2_666 ?
S2 Cu11 S9 122.5(5) . 1_545 ?
S6 Cu11 S9 104.1(5) 2_666 1_545 ?
S2 Cu11 Cu3 154.0(4) . 2_666 ?
S6 Cu11 Cu3 54.5(3) 2_666 2_666 ?
S9 Cu11 Cu3 51.9(4) 1_545 2_666 ?
S2 Cu11 Cu8 67.7(3) . 2_666 ?
S6 Cu11 Cu8 64.2(3) 2_666 2_666 ?
S9 Cu11 Cu8 153.9(4) 1_545 2_666 ?
Cu3 Cu11 Cu8 107.4(2) 2_666 2_666 ?
S2 Cu11 Cu1 100.5(3) . 2_666 ?
S6 Cu11 Cu1 118.9(3) 2_666 2_666 ?
S9 Cu11 Cu1 54.0(3) 1_545 2_666 ?
Cu3 Cu11 Cu1 93.86(19) 2_666 2_666 ?
Cu8 Cu11 Cu1 151.9(2) 2_666 2_666 ?
S8 Cu12 S10 176.8(6) . 2_566 ?
S8 Cu12 Cu8 86.5(4) . . ?
S10 Cu12 Cu8 93.0(3) 2_566 . ?
S8 Cu12 Cu7 92.5(3) . 2_566 ?
S10 Cu12 Cu7 87.9(3) 2_566 2_566 ?
Cu8 Cu12 Cu7 177.9(3) . 2_566 ?
S8 Cu12 Cu5 96.2(4) . 2_566 ?
S10 Cu12 Cu5 87.0(4) 2_566 2_566 ?
Cu8 Cu12 Cu5 96.5(2) . 2_566 ?
Cu7 Cu12 Cu5 85.4(2) 2_566 2_566 ?
S8 Cu12 Cu4 83.1(4) . . ?
S10 Cu12 Cu4 93.7(4) 2_566 . ?
Cu8 Cu12 Cu4 86.3(2) . . ?
Cu7 Cu12 Cu4 91.8(2) 2_566 . ?
Cu5 Cu12 Cu4 177.1(2) 2_566 . ?
S12 Fe S4 111.9(6) 2_676 2_666 ?
S12 Fe Cu2 52.1(3) 2_676 . ?
S4 Fe Cu2 61.9(4) 2_666 . ?
S12 Fe S3 124.9(5) 2_676 . ?
S4 Fe S3 121.6(5) 2_666 . ?
Cu2 Fe S3 154.8(4) . . ?
S12 Fe Cu9 153.4(4) 2_676 . ?
S4 Fe Cu9 53.1(4) 2_666 . ?
Cu2 Fe Cu9 104.6(2) . . ?
S3 Fe Cu9 69.4(3) . . ?
S12 Fe S6 97.8(4) 2_676 . ?
S4 Fe S6 94.6(5) 2_666 . ?
Cu2 Fe S6 114.6(3) . . ?
S3 Fe S6 90.4(4) . . ?
Cu9 Fe S6 104.8(3) . . ?
S12 Fe Cu3 53.6(3) 2_676 . ?
S4 Fe Cu3 121.5(4) 2_666 . ?
Cu2 Fe Cu3 93.0(2) . . ?
S3 Fe Cu3 103.3(3) . . ?
Cu9 Fe Cu3 151.2(3) . . ?
S6 Fe Cu3 46.5(2) . . ?
S12 Fe Hg2 88.0(4) 2_676 1_565 ?
S4 Fe Hg2 103.3(4) 2_666 1_565 ?
Cu2 Fe Hg2 85.93(19) . 1_565 ?
S3 Fe Hg2 68.9(3) . 1_565 ?
Cu9 Fe Hg2 76.43(17) . 1_565 ?
S6 Fe Hg2 157.7(3) . 1_565 ?
Cu3 Fe Hg2 128.3(2) . 1_565 ?
Cu6 S1 Hg2 119.4(7) 2_567 1_565 ?
Cu6 S1 Cu10 132.6(6) 2_567 2_667 ?
Hg2 S1 Cu10 96.9(4) 1_565 2_667 ?
Cu6 S1 Cu9 120.0(6) 2_567 . ?
Hg2 S1 Cu9 94.3(4) 1_565 . ?
Cu10 S1 Cu9 83.1(5) 2_667 . ?
Cu4 S2 Cu7 128.1(6) 1_655 2_666 ?
Cu4 S2 Cu11 131.0(6) 1_655 . ?
Cu7 S2 Cu11 96.2(5) 2_666 . ?
Cu4 S2 Hg2 98.3(5) 1_655 1_655 ?
Cu7 S2 Hg2 98.4(4) 2_666 1_655 ?
Cu11 S2 Hg2 93.9(4) . 1_655 ?
Cu4 S2 Cu8 85.9(4) 1_655 2_666 ?
Cu7 S2 Cu8 104.8(5) 2_666 2_666 ?
Cu11 S2 Cu8 60.4(3) . 2_666 ?
Hg2 S2 Cu8 146.7(6) 1_655 2_666 ?
Cu5 S3 Hg1 113.6(5) 2_566 1_565 ?
Cu5 S3 Cu8 123.6(5) 2_566 . ?
Hg1 S3 Cu8 101.4(4) 1_565 . ?
Cu5 S3 Fe 127.9(5) 2_566 . ?
Hg1 S3 Fe 91.9(4) 1_565 . ?
Cu8 S3 Fe 91.5(4) . . ?
Cu9 S4 Fe 72.9(5) 2_666 2_666 ?
Cu9 S4 Hg4 121.4(7) 2_666 . ?
Cu13 S4 Hg4 91.5(4) 2_666 . ?
Cu9 S4 Cu2 120.4(7) 2_666 2_666 ?
Cu13 S4 Cu2 62.3(4) 2_666 2_666 ?
Hg4 S4 Cu2 97.9(5) . 2_666 ?
Cu10 S5 Cu7 77.2(5) . 2_666 ?
Cu10 S5 Cu1 66.7(5) . 2_666 ?
Cu7 S5 Cu1 121.8(7) 2_666 2_666 ?
Cu10 S5 Hg3 98.7(5) . . ?
Cu7 S5 Hg3 134.7(7) 2_666 . ?
Cu1 S5 Hg3 95.8(5) 2_666 . ?
Cu3 S6 Hg5 102.2(4) . 2_666 ?
Cu3 S6 Cu11 64.1(4) . 2_666 ?
Hg5 S6 Cu11 88.5(4) 2_666 2_666 ?
Cu3 S6 Cu8 112.7(5) . . ?
Hg5 S6 Cu8 112.5(4) 2_666 . ?
Cu11 S6 Cu8 61.4(3) 2_666 . ?
Cu3 S6 Hg4 106.8(5) . 2_666 ?
Hg5 S6 Hg4 96.3(4) 2_666 2_666 ?
Cu11 S6 Hg4 170.6(6) 2_666 2_666 ?
Cu8 S6 Hg4 123.3(4) . 2_666 ?
Cu3 S6 Fe 69.3(4) . . ?
Hg5 S6 Fe 166.4(5) 2_666 . ?
Cu11 S6 Fe 96.8(5) 2_666 . ?
Cu8 S6 Fe 80.9(3) . . ?
Hg4 S6 Fe 76.9(3) 2_666 . ?
Cu1 S7 Cu10 64.7(4) 2_675 1_564 ?
Cu1 S7 Cu1 86.1(5) 2_675 . ?
Cu10 S7 Cu1 125.9(6) 1_564 . ?
Cu1 S7 Cu2 125.0(7) 2_675 2_676 ?
Cu10 S7 Cu2 81.2(5) 1_564 2_676 ?
Cu1 S7 Cu2 80.4(4) . 2_676 ?
Cu1 S7 Cu6 122.7(5) 2_675 2_666 ?
Cu10 S7 Cu6 107.9(5) 1_564 2_666 ?
Cu1 S7 Cu6 126.2(5) . 2_666 ?
Cu2 S7 Cu6 107.8(5) 2_676 2_666 ?
Cu12 S8 Cu9 109.9(6) . . ?
Cu12 S8 Hg5 109.0(5) . . ?
Cu9 S8 Hg5 103.5(5) . . ?
Cu12 S8 Cu6 112.7(5) . . ?
Cu9 S8 Cu6 112.9(5) . . ?
Hg5 S8 Cu6 108.5(5) . . ?
Cu3 S9 Cu2 77.7(5) 2_676 . ?
Cu3 S9 Cu5 129.7(7) 2_676 2_666 ?
Cu2 S9 Cu5 132.6(7) . 2_666 ?
Cu3 S9 Cu11 64.3(4) 2_676 1_565 ?
Cu2 S9 Cu11 111.4(6) . 1_565 ?
Cu5 S9 Cu11 115.4(6) 2_666 1_565 ?
Cu3 S9 Cu1 117.4(6) 2_676 2_676 ?
Cu2 S9 Cu1 77.2(4) . 2_676 ?
Cu5 S9 Cu1 109.1(6) 2_666 2_676 ?
Cu11 S9 Cu1 73.7(4) 1_565 2_676 ?
Cu8 S10 Hg4 108.3(5) . . ?
Cu8 S10 Cu4 124.6(5) . . ?
Hg4 S10 Cu4 103.9(5) . . ?
Cu8 S10 Cu12 107.7(6) . 2_566 ?
Hg4 S10 Cu12 104.7(5) . 2_566 ?
Cu4 S10 Cu12 106.2(5) . 2_566 ?
Hg3 S11 Cu5 90.5(4) 1_554 . ?
Hg3 S11 Cu6 81.5(3) 1_554 1_554 ?
Cu5 S11 Cu6 92.6(3) . 1_554 ?
Hg3 S11 Cu7 88.7(3) 1_554 . ?
Cu5 S11 Cu7 88.5(3) . . ?
Cu6 S11 Cu7 170.2(4) 1_554 . ?
Cu2 S12 Fe 70.7(4) 2_676 2_676 ?
Cu2 S12 Cu4 125.8(6) 2_676 2_666 ?
Fe S12 Cu4 112.9(6) 2_676 2_666 ?
Cu2 S12 Cu3 78.6(5) 2_676 . ?
Fe S12 Cu3 118.7(6) 2_676 . ?
Cu4 S12 Cu3 128.1(6) 2_666 . ?
Cu2 S12 Cu3 122.9(6) 2_676 2_676 ?
Fe S12 Cu3 79.0(5) 2_676 2_676 ?
Cu4 S12 Cu3 110.2(5) 2_666 2_676 ?
Cu3 S12 Cu3 75.3(4) . 2_676 ?
 
_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              64.92
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    1.337
_refine_diff_density_min   -1.223
_refine_diff_density_rms    0.379
