 
data_shelx
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cu6.35 Na Sb3' 
_chemical_formula_weight          791.40

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Na'  'Na'   0.0362   0.0249
 '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'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            194
_space_group_name_H-M_alt         'P 63/m m c'
_space_group_name_Hall            '-P 6c 2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 '-y, -x, -z+1/2'
 '-x+y, y, -z+1/2'
 'x, x-y, -z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'y, x, z-1/2'
 'x-y, -y, z-1/2'
 '-x, -x+y, z-1/2'
 
_cell_length_a                    4.2166(2)
_cell_length_b                    4.2166(2)
_cell_length_c                    24.0406(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      370.17(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     5900
_cell_measurement_theta_min       5.088
_cell_measurement_theta_max       30.480
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     7.100          
_exptl_crystal_F_000              696
_exptl_transmission_factor_min    0.3907
_exptl_transmission_factor_max    0.7461
_exptl_crystal_size_max           0.070
_exptl_crystal_size_mid           0.070
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     28.551
_shelx_estimated_absorpt_T_min    0.240
_shelx_estimated_absorpt_T_max    0.763
_exptl_absorpt_correction_type    'Empirical, SADABS (multi-scan)'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Micro-source'
_diffrn_radiation_monochromator  'Mirrors'
_diffrn_measurement_device_type   'Bruker Photon100 CMOS'
_diffrn_reflns_number             8175
_diffrn_reflns_av_unetI/netI      0.0144
_diffrn_reflns_av_R_equivalents   0.0359
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          5.088
_diffrn_reflns_theta_max          30.479
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.989
_diffrn_measured_fraction_theta_full  0.982
_diffrn_reflns_Laue_measured_fraction_max    0.989
_diffrn_reflns_Laue_measured_fraction_full   0.982
_diffrn_reflns_point_group_measured_fraction_max   0.989
_diffrn_reflns_point_group_measured_fraction_full  0.982
_reflns_number_total              265
_reflns_number_gt                 263
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Apex3 (2016.9) (Bruker, 2016)'
_computing_cell_refinement        'SAINT (8.34a) (Bruker, 2013)' 
_computing_data_reduction         'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution     'SHELXT (Sheldrick, 2014)' 
_computing_structure_refinement   'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+2.9509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.0122(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          265
_refine_ls_number_parameters      23
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0223
_refine_ls_R_factor_gt            0.0218
_refine_ls_wR_factor_ref          0.0490
_refine_ls_wR_factor_gt           0.0485
_refine_ls_goodness_of_fit_ref    1.217
_refine_ls_restrained_S_all       1.217
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Sb1 Sb 0.040(3) 0.0201(13) 0.250000 0.0159(13) Uani 0.3333 4 d S T P . .
Sb2 Sb 0.333333 0.666667 0.08937(2) 0.00357(17) Uani 1 6 d S T P . .
Cu1 Cu 0.666667 0.333333 0.35942(5) 0.0143(3) Uani 1 6 d S T P . .
Cu2 Cu 0.333333 0.666667 0.19687(4) 0.0111(2) Uani 1 6 d S T P . .
Cu3 Cu 0.000000 0.000000 0.13953(4) 0.0047(2) Uani 1 6 d S T P . .
Cu4 Cu 0.666667 0.333333 0.250000 0.0066(12) Uani 0.343(8) 12 d S T P . .
Na1 Na 0.000000 0.000000 0.000000 0.0094(8) Uani 1 12 d S T P . .
 
 
_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
Sb1 Sb1 0.254(16) 3 ?
Sb1 Sb1 0.254(16) 2 ?
Sb1 Cu4 2.288(9) . ?
Sb1 Cu4 2.511(5) 1_445 ?
Sb1 Cu4 2.511(5) 1_455 ?
Sb1 Cu3 2.6598(10) . ?
Sb1 Cu3 2.6599(10) 16_556 ?
Sb1 Cu2 2.688(4) 16_556 ?
Sb1 Cu2 2.688(4) 1_545 ?
Sb1 Cu2 2.688(4) 16_546 ?
Sb1 Cu2 2.688(4) . ?
Sb1 Cu2 2.880(8) 1_445 ?
Sb2 Cu2 2.5843(9) . ?
Sb2 Cu3 2.7167(4) 1_565 ?
Sb2 Cu3 2.7167(4) 1_665 ?
Sb2 Cu3 2.7168(4) . ?
Sb2 Cu1 2.7280(6) 16_556 ?
Sb2 Cu1 2.7281(6) 16_566 ?
Sb2 Cu1 2.7281(6) 16_456 ?
Sb2 Na1 3.2469(3) . ?
Sb2 Na1 3.2469(3) 1_565 ?
Sb2 Na1 3.2469(3) 1_665 ?
Cu1 Cu3 2.43459(12) 16_656 ?
Cu1 Cu3 2.43459(12) 16_666 ?
Cu1 Cu3 2.43459(12) 16_556 ?
Cu1 Cu4 2.6305(12) . ?
Cu1 Cu2 2.7853(7) 16_556 ?
Cu1 Cu2 2.7853(7) 16_546 ?
Cu1 Cu2 2.7853(7) 16_656 ?
Cu2 Cu2 2.5547(17) 16_556 ?
Cu2 Cu4 2.7492(4) . ?
Cu2 Cu4 2.7492(4) 1_565 ?
Cu2 Cu4 2.7492(4) 1_455 ?
Na1 Na1 4.2166(2) 1_665 ?
Na1 Na1 4.2166(2) 1_445 ?
Na1 Na1 4.2166(2) 1_545 ?
Na1 Na1 4.2166(2) 1_455 ?
 
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
Sb1 Sb1 Sb1 60.0 3 2 ?
Sb1 Sb1 Cu4 150.004(2) 3 . ?
Sb1 Sb1 Cu4 149.998(4) 2 . ?
Sb1 Sb1 Cu4 27.11(18) 3 1_445 ?
Sb1 Sb1 Cu4 87.10(18) 2 1_445 ?
Cu4 Sb1 Cu4 122.90(18) . 1_445 ?
Sb1 Sb1 Cu4 87.10(17) 3 1_455 ?
Sb1 Sb1 Cu4 27.10(17) 2 1_455 ?
Cu4 Sb1 Cu4 122.90(18) . 1_455 ?
Cu4 Sb1 Cu4 114.2(4) 1_445 1_455 ?
Sb1 Sb1 Cu3 87.27(17) 3 . ?
Sb1 Sb1 Cu3 87.27(17) 2 . ?
Cu4 Sb1 Cu3 93.2(2) . . ?
Cu4 Sb1 Cu3 88.29(12) 1_445 . ?
Cu4 Sb1 Cu3 88.29(11) 1_455 . ?
Sb1 Sb1 Cu3 87.27(17) 3 16_556 ?
Sb1 Sb1 Cu3 87.27(17) 2 16_556 ?
Cu4 Sb1 Cu3 93.2(2) . 16_556 ?
Cu4 Sb1 Cu3 88.29(12) 1_445 16_556 ?
Cu4 Sb1 Cu3 88.29(11) 1_455 16_556 ?
Cu3 Sb1 Cu3 173.7(4) . 16_556 ?
Sb1 Sb1 Cu2 137.50(16) 3 16_556 ?
Sb1 Sb1 Cu2 87.29(17) 2 16_556 ?
Cu4 Sb1 Cu2 66.52(18) . 16_556 ?
Cu4 Sb1 Cu2 151.05(11) 1_445 16_556 ?
Cu4 Sb1 Cu2 63.749(9) 1_455 16_556 ?
Cu3 Sb1 Cu2 119.77(12) . 16_556 ?
Cu3 Sb1 Cu2 63.09(4) 16_556 16_556 ?
Sb1 Sb1 Cu2 87.30(17) 3 1_545 ?
Sb1 Sb1 Cu2 137.50(17) 2 1_545 ?
Cu4 Sb1 Cu2 66.52(18) . 1_545 ?
Cu4 Sb1 Cu2 63.749(9) 1_445 1_545 ?
Cu4 Sb1 Cu2 151.05(11) 1_455 1_545 ?
Cu3 Sb1 Cu2 63.09(4) . 1_545 ?
Cu3 Sb1 Cu2 119.77(12) 16_556 1_545 ?
Cu2 Sb1 Cu2 133.0(4) 16_556 1_545 ?
Sb1 Sb1 Cu2 87.30(17) 3 16_546 ?
Sb1 Sb1 Cu2 137.50(17) 2 16_546 ?
Cu4 Sb1 Cu2 66.52(18) . 16_546 ?
Cu4 Sb1 Cu2 63.749(9) 1_445 16_546 ?
Cu4 Sb1 Cu2 151.05(11) 1_455 16_546 ?
Cu3 Sb1 Cu2 119.77(12) . 16_546 ?
Cu3 Sb1 Cu2 63.09(4) 16_556 16_546 ?
Cu2 Sb1 Cu2 103.3(2) 16_556 16_546 ?
Cu2 Sb1 Cu2 56.75(9) 1_545 16_546 ?
Sb1 Sb1 Cu2 137.49(16) 3 . ?
Sb1 Sb1 Cu2 87.29(17) 2 . ?
Cu4 Sb1 Cu2 66.52(18) . . ?
Cu4 Sb1 Cu2 151.05(11) 1_445 . ?
Cu4 Sb1 Cu2 63.749(9) 1_455 . ?
Cu3 Sb1 Cu2 63.09(4) . . ?
Cu3 Sb1 Cu2 119.77(12) 16_556 . ?
Cu2 Sb1 Cu2 56.76(9) 16_556 . ?
Cu2 Sb1 Cu2 103.3(2) 1_545 . ?
Cu2 Sb1 Cu2 133.0(4) 16_546 . ?
Sb1 Sb1 Cu2 39.09(6) 3 1_445 ?
Sb1 Sb1 Cu2 39.09(5) 2 1_445 ?
Cu4 Sb1 Cu2 153.67(8) . 1_445 ?
Cu4 Sb1 Cu2 60.87(17) 1_445 1_445 ?
Cu4 Sb1 Cu2 60.87(17) 1_455 1_445 ?
Cu3 Sb1 Cu2 60.51(12) . 1_445 ?
Cu3 Sb1 Cu2 113.2(3) 16_556 1_445 ?
Cu2 Sb1 Cu2 124.60(18) 16_556 1_445 ?
Cu2 Sb1 Cu2 98.41(12) 1_545 1_445 ?
Cu2 Sb1 Cu2 124.60(18) 16_546 1_445 ?
Cu2 Sb1 Cu2 98.41(12) . 1_445 ?
Cu2 Sb2 Cu3 63.649(18) . 1_565 ?
Cu2 Sb2 Cu3 63.649(18) . 1_665 ?
Cu3 Sb2 Cu3 101.80(2) 1_565 1_665 ?
Cu2 Sb2 Cu3 63.648(18) . . ?
Cu3 Sb2 Cu3 101.80(2) 1_565 . ?
Cu3 Sb2 Cu3 101.80(2) 1_665 . ?
Cu2 Sb2 Cu1 63.17(2) . 16_556 ?
Cu3 Sb2 Cu1 126.82(3) 1_565 16_556 ?
Cu3 Sb2 Cu1 53.120(8) 1_665 16_556 ?
Cu3 Sb2 Cu1 53.120(8) . 16_556 ?
Cu2 Sb2 Cu1 63.17(2) . 16_566 ?
Cu3 Sb2 Cu1 53.120(8) 1_565 16_566 ?
Cu3 Sb2 Cu1 53.121(8) 1_665 16_566 ?
Cu3 Sb2 Cu1 126.82(3) . 16_566 ?
Cu1 Sb2 Cu1 101.22(3) 16_556 16_566 ?
Cu2 Sb2 Cu1 63.17(2) . 16_456 ?
Cu3 Sb2 Cu1 53.120(8) 1_565 16_456 ?
Cu3 Sb2 Cu1 126.82(3) 1_665 16_456 ?
Cu3 Sb2 Cu1 53.120(8) . 16_456 ?
Cu1 Sb2 Cu1 101.22(3) 16_556 16_456 ?
Cu1 Sb2 Cu1 101.22(3) 16_566 16_456 ?
Cu2 Sb2 Na1 131.429(6) . . ?
Cu3 Sb2 Na1 129.023(10) 1_565 . ?
Cu3 Sb2 Na1 129.023(10) 1_665 . ?
Cu3 Sb2 Na1 67.781(17) . . ?
Cu1 Sb2 Na1 87.941(18) 16_556 . ?
Cu1 Sb2 Na1 165.40(3) 16_566 . ?
Cu1 Sb2 Na1 87.941(18) 16_456 . ?
Cu2 Sb2 Na1 131.429(6) . 1_565 ?
Cu3 Sb2 Na1 67.780(17) 1_565 1_565 ?
Cu3 Sb2 Na1 129.023(10) 1_665 1_565 ?
Cu3 Sb2 Na1 129.024(10) . 1_565 ?
Cu1 Sb2 Na1 165.40(3) 16_556 1_565 ?
Cu1 Sb2 Na1 87.941(18) 16_566 1_565 ?
Cu1 Sb2 Na1 87.941(18) 16_456 1_565 ?
Na1 Sb2 Na1 80.981(9) . 1_565 ?
Cu2 Sb2 Na1 131.429(6) . 1_665 ?
Cu3 Sb2 Na1 129.023(10) 1_565 1_665 ?
Cu3 Sb2 Na1 67.780(17) 1_665 1_665 ?
Cu3 Sb2 Na1 129.024(10) . 1_665 ?
Cu1 Sb2 Na1 87.941(18) 16_556 1_665 ?
Cu1 Sb2 Na1 87.941(18) 16_566 1_665 ?
Cu1 Sb2 Na1 165.40(3) 16_456 1_665 ?
Na1 Sb2 Na1 80.981(9) . 1_665 ?
Na1 Sb2 Na1 80.981(9) 1_565 1_665 ?
Cu3 Cu1 Cu3 119.989(2) 16_656 16_666 ?
Cu3 Cu1 Cu3 119.989(1) 16_656 16_556 ?
Cu3 Cu1 Cu3 119.989(1) 16_666 16_556 ?
Cu3 Cu1 Cu4 90.59(4) 16_656 . ?
Cu3 Cu1 Cu4 90.59(4) 16_666 . ?
Cu3 Cu1 Cu4 90.59(4) 16_556 . ?
Cu3 Cu1 Sb2 152.58(6) 16_656 16_556 ?
Cu3 Cu1 Sb2 63.201(14) 16_666 16_556 ?
Cu3 Cu1 Sb2 63.201(14) 16_556 16_556 ?
Cu4 Cu1 Sb2 116.82(2) . 16_556 ?
Cu3 Cu1 Sb2 63.201(14) 16_656 16_656 ?
Cu3 Cu1 Sb2 63.202(14) 16_666 16_656 ?
Cu3 Cu1 Sb2 152.58(6) 16_556 16_656 ?
Cu4 Cu1 Sb2 116.82(2) . 16_656 ?
Sb2 Cu1 Sb2 101.22(3) 16_556 16_656 ?
Cu3 Cu1 Sb2 63.201(14) 16_656 16_546 ?
Cu3 Cu1 Sb2 152.58(6) 16_666 16_546 ?
Cu3 Cu1 Sb2 63.202(14) 16_556 16_546 ?
Cu4 Cu1 Sb2 116.82(2) . 16_546 ?
Sb2 Cu1 Sb2 101.22(3) 16_556 16_546 ?
Sb2 Cu1 Sb2 101.22(3) 16_656 16_546 ?
Cu3 Cu1 Cu2 151.53(6) 16_656 16_556 ?
Cu3 Cu1 Cu2 64.409(16) 16_666 16_556 ?
Cu3 Cu1 Cu2 64.409(16) 16_556 16_556 ?
Cu4 Cu1 Cu2 60.93(3) . 16_556 ?
Sb2 Cu1 Cu2 55.893(17) 16_556 16_556 ?
Sb2 Cu1 Cu2 127.535(5) 16_656 16_556 ?
Sb2 Cu1 Cu2 127.535(5) 16_546 16_556 ?
Cu3 Cu1 Cu2 64.408(16) 16_656 16_546 ?
Cu3 Cu1 Cu2 151.53(6) 16_666 16_546 ?
Cu3 Cu1 Cu2 64.409(16) 16_556 16_546 ?
Cu4 Cu1 Cu2 60.93(3) . 16_546 ?
Sb2 Cu1 Cu2 127.535(5) 16_556 16_546 ?
Sb2 Cu1 Cu2 127.534(5) 16_656 16_546 ?
Sb2 Cu1 Cu2 55.893(17) 16_546 16_546 ?
Cu2 Cu1 Cu2 98.39(3) 16_556 16_546 ?
Cu3 Cu1 Cu2 64.408(16) 16_656 16_656 ?
Cu3 Cu1 Cu2 64.409(16) 16_666 16_656 ?
Cu3 Cu1 Cu2 151.53(6) 16_556 16_656 ?
Cu4 Cu1 Cu2 60.93(3) . 16_656 ?
Sb2 Cu1 Cu2 127.535(5) 16_556 16_656 ?
Sb2 Cu1 Cu2 55.893(17) 16_656 16_656 ?
Sb2 Cu1 Cu2 127.534(5) 16_546 16_656 ?
Cu2 Cu1 Cu2 98.39(3) 16_556 16_656 ?
Cu2 Cu1 Cu2 98.39(3) 16_546 16_656 ?
Cu2 Cu2 Sb2 180.0 16_556 . ?
Cu2 Cu2 Sb1 61.62(5) 16_556 3_665 ?
Sb2 Cu2 Sb1 118.38(4) . 3_665 ?
Cu2 Cu2 Sb1 61.62(5) 16_556 2_665 ?
Sb2 Cu2 Sb1 118.38(5) . 2_665 ?
Sb1 Cu2 Sb1 5.4(3) 3_665 2_665 ?
Cu2 Cu2 Sb1 61.62(5) 16_556 2 ?
Sb2 Cu2 Sb1 118.38(5) . 2 ?
Sb1 Cu2 Sb1 99.27(6) 3_665 2 ?
Sb1 Cu2 Sb1 103.3(2) 2_665 2 ?
Cu2 Cu2 Sb1 61.62(4) 16_556 . ?
Sb2 Cu2 Sb1 118.38(4) . . ?
Sb1 Cu2 Sb1 95.0(3) 3_665 . ?
Sb1 Cu2 Sb1 99.27(6) 2_665 . ?
Sb1 Cu2 Sb1 5.4(3) 2 . ?
Cu2 Cu2 Sb1 61.62(5) 16_556 1_565 ?
Sb2 Cu2 Sb1 118.38(5) . 1_565 ?
Sb1 Cu2 Sb1 99.27(6) 3_665 1_565 ?
Sb1 Cu2 Sb1 95.0(3) 2_665 1_565 ?
Sb1 Cu2 Sb1 99.27(6) 2 1_565 ?
Sb1 Cu2 Sb1 103.3(2) . 1_565 ?
Cu2 Cu2 Sb1 61.62(5) 16_556 3_565 ?
Sb2 Cu2 Sb1 118.38(5) . 3_565 ?
Sb1 Cu2 Sb1 103.3(2) 3_665 3_565 ?
Sb1 Cu2 Sb1 99.27(6) 2_665 3_565 ?
Sb1 Cu2 Sb1 95.0(3) 2 3_565 ?
Sb1 Cu2 Sb1 99.27(6) . 3_565 ?
Sb1 Cu2 Sb1 5.4(3) 1_565 3_565 ?
Cu2 Cu2 Cu4 62.313(16) 16_556 . ?
Sb2 Cu2 Cu4 117.686(16) . . ?
Sb1 Cu2 Cu4 49.76(18) 3_665 . ?
Sb1 Cu2 Cu4 55.00(16) 2_665 . ?
Sb1 Cu2 Cu4 55.00(16) 2 . ?
Sb1 Cu2 Cu4 49.76(18) . . ?
Sb1 Cu2 Cu4 123.86(6) 1_565 . ?
Sb1 Cu2 Cu4 123.86(6) 3_565 . ?
Cu2 Cu2 Cu4 62.314(16) 16_556 1_565 ?
Sb2 Cu2 Cu4 117.686(16) . 1_565 ?
Sb1 Cu2 Cu4 55.00(16) 3_665 1_565 ?
Sb1 Cu2 Cu4 49.76(18) 2_665 1_565 ?
Sb1 Cu2 Cu4 123.86(6) 2 1_565 ?
Sb1 Cu2 Cu4 123.86(6) . 1_565 ?
Sb1 Cu2 Cu4 49.76(18) 1_565 1_565 ?
Sb1 Cu2 Cu4 55.00(16) 3_565 1_565 ?
Cu4 Cu2 Cu4 100.15(2) . 1_565 ?
Cu2 Cu2 Cu4 62.314(16) 16_556 1_455 ?
Sb2 Cu2 Cu4 117.686(16) . 1_455 ?
Sb1 Cu2 Cu4 123.86(6) 3_665 1_455 ?
Sb1 Cu2 Cu4 123.86(6) 2_665 1_455 ?
Sb1 Cu2 Cu4 49.76(18) 2 1_455 ?
Sb1 Cu2 Cu4 55.00(16) . 1_455 ?
Sb1 Cu2 Cu4 55.00(16) 1_565 1_455 ?
Sb1 Cu2 Cu4 49.76(18) 3_565 1_455 ?
Cu4 Cu2 Cu4 100.15(2) . 1_455 ?
Cu4 Cu2 Cu4 100.15(2) 1_565 1_455 ?
Cu2 Cu2 Cu1 119.07(3) 16_556 16_556 ?
Sb2 Cu2 Cu1 60.93(3) . 16_556 ?
Sb1 Cu2 Cu1 79.12(10) 3_665 16_556 ?
Sb1 Cu2 Cu1 83.26(16) 2_665 16_556 ?
Sb1 Cu2 Cu1 83.26(16) 2 16_556 ?
Sb1 Cu2 Cu1 79.12(10) . 16_556 ?
Sb1 Cu2 Cu1 177.22(16) 1_565 16_556 ?
Sb1 Cu2 Cu1 177.22(16) 3_565 16_556 ?
Cu4 Cu2 Cu1 56.75(2) . 16_556 ?
Cu4 Cu2 Cu1 127.787(6) 1_565 16_556 ?
Cu4 Cu2 Cu1 127.787(6) 1_455 16_556 ?
Cu1 Cu3 Cu1 119.990(1) 16_556 16_446 ?
Cu1 Cu3 Cu1 119.989(1) 16_556 16_456 ?
Cu1 Cu3 Cu1 119.989(1) 16_446 16_456 ?
Cu1 Cu3 Sb1 90.99(10) 16_556 3 ?
Cu1 Cu3 Sb1 86.2(2) 16_446 3 ?
Cu1 Cu3 Sb1 90.99(10) 16_456 3 ?
Cu1 Cu3 Sb1 86.2(2) 16_556 . ?
Cu1 Cu3 Sb1 90.99(11) 16_446 . ?
Cu1 Cu3 Sb1 90.99(10) 16_456 . ?
Sb1 Cu3 Sb1 5.5(3) 3 . ?
Cu1 Cu3 Sb1 90.99(10) 16_556 2 ?
Cu1 Cu3 Sb1 90.99(10) 16_446 2 ?
Cu1 Cu3 Sb1 86.2(2) 16_456 2 ?
Sb1 Cu3 Sb1 5.5(3) 3 2 ?
Sb1 Cu3 Sb1 5.5(3) . 2 ?
Cu1 Cu3 Sb2 154.24(5) 16_556 1_445 ?
Cu1 Cu3 Sb2 63.676(16) 16_446 1_445 ?
Cu1 Cu3 Sb2 63.677(16) 16_456 1_445 ?
Sb1 Cu3 Sb2 114.74(11) 3 1_445 ?
Sb1 Cu3 Sb2 119.5(2) . 1_445 ?
Sb1 Cu3 Sb2 114.74(11) 2 1_445 ?
Cu1 Cu3 Sb2 63.677(16) 16_556 1_545 ?
Cu1 Cu3 Sb2 63.677(16) 16_446 1_545 ?
Cu1 Cu3 Sb2 154.24(5) 16_456 1_545 ?
Sb1 Cu3 Sb2 114.74(10) 3 1_545 ?
Sb1 Cu3 Sb2 114.74(10) . 1_545 ?
Sb1 Cu3 Sb2 119.5(2) 2 1_545 ?
Sb2 Cu3 Sb2 101.80(2) 1_445 1_545 ?
Cu1 Cu3 Sb2 63.677(16) 16_556 . ?
Cu1 Cu3 Sb2 154.24(5) 16_446 . ?
Cu1 Cu3 Sb2 63.678(16) 16_456 . ?
Sb1 Cu3 Sb2 119.5(2) 3 . ?
Sb1 Cu3 Sb2 114.74(11) . . ?
Sb1 Cu3 Sb2 114.74(11) 2 . ?
Sb2 Cu3 Sb2 101.80(2) 1_445 . ?
Sb2 Cu3 Sb2 101.80(2) 1_545 . ?
Cu1 Cu3 Cu2 63.884(18) 16_556 . ?
Cu1 Cu3 Cu2 149.89(5) 16_446 . ?
Cu1 Cu3 Cu2 63.885(18) 16_456 . ?
Sb1 Cu3 Cu2 63.6(2) 3 . ?
Sb1 Cu3 Cu2 58.94(10) . . ?
Sb1 Cu3 Cu2 58.94(10) 2 . ?
Sb2 Cu3 Cu2 127.487(4) 1_445 . ?
Sb2 Cu3 Cu2 127.487(4) 1_545 . ?
Sb2 Cu3 Cu2 55.870(17) . . ?
Cu1 Cu3 Cu2 149.89(5) 16_556 1_445 ?
Cu1 Cu3 Cu2 63.884(18) 16_446 1_445 ?
Cu1 Cu3 Cu2 63.886(18) 16_456 1_445 ?
Sb1 Cu3 Cu2 58.94(10) 3 1_445 ?
Sb1 Cu3 Cu2 63.6(2) . 1_445 ?
Sb1 Cu3 Cu2 58.94(10) 2 1_445 ?
Sb2 Cu3 Cu2 55.870(17) 1_445 1_445 ?
Sb2 Cu3 Cu2 127.487(4) 1_545 1_445 ?
Sb2 Cu3 Cu2 127.488(4) . 1_445 ?
Cu2 Cu3 Cu2 97.81(3) . 1_445 ?
Cu1 Cu3 Cu2 63.885(18) 16_556 1_545 ?
Cu1 Cu3 Cu2 63.885(18) 16_446 1_545 ?
Cu1 Cu3 Cu2 149.89(5) 16_456 1_545 ?
Sb1 Cu3 Cu2 58.94(10) 3 1_545 ?
Sb1 Cu3 Cu2 58.94(10) . 1_545 ?
Sb1 Cu3 Cu2 63.6(2) 2 1_545 ?
Sb2 Cu3 Cu2 127.487(4) 1_445 1_545 ?
Sb2 Cu3 Cu2 55.869(17) 1_545 1_545 ?
Sb2 Cu3 Cu2 127.488(4) . 1_545 ?
Cu2 Cu3 Cu2 97.81(3) . 1_545 ?
Cu2 Cu3 Cu2 97.81(3) 1_445 1_545 ?
Sb1 Cu4 Sb1 120.000(2) 2_655 . ?
Sb1 Cu4 Sb1 120.000(3) 2_655 3_665 ?
Sb1 Cu4 Sb1 120.000(1) . 3_665 ?
Sb1 Cu4 Sb1 2.90(18) 2_655 1_655 ?
Sb1 Cu4 Sb1 122.90(18) . 1_655 ?
Sb1 Cu4 Sb1 117.10(18) 3_665 1_655 ?
Sb1 Cu4 Sb1 2.90(18) 2_655 3_655 ?
Sb1 Cu4 Sb1 117.10(18) . 3_655 ?
Sb1 Cu4 Sb1 122.90(18) 3_665 3_655 ?
Sb1 Cu4 Sb1 5.8(4) 1_655 3_655 ?
Sb1 Cu4 Sb1 117.10(18) 2_655 1_665 ?
Sb1 Cu4 Sb1 122.90(18) . 1_665 ?
Sb1 Cu4 Sb1 2.90(17) 3_665 1_665 ?
Sb1 Cu4 Sb1 114.2(4) 1_655 1_665 ?
Sb1 Cu4 Sb1 120.000(1) 3_655 1_665 ?
Sb1 Cu4 Sb1 117.10(18) 2_655 3 ?
Sb1 Cu4 Sb1 2.90(18) . 3 ?
Sb1 Cu4 Sb1 122.90(18) 3_665 3 ?
Sb1 Cu4 Sb1 120.000(2) 1_655 3 ?
Sb1 Cu4 Sb1 114.2(4) 3_655 3 ?
Sb1 Cu4 Sb1 125.8(4) 1_665 3 ?
Sb1 Cu4 Sb1 122.90(18) 2_655 2 ?
Sb1 Cu4 Sb1 2.90(18) . 2 ?
Sb1 Cu4 Sb1 117.10(17) 3_665 2 ?
Sb1 Cu4 Sb1 125.8(4) 1_655 2 ?
Sb1 Cu4 Sb1 120.0 3_655 2 ?
Sb1 Cu4 Sb1 120.0 1_665 2 ?
Sb1 Cu4 Sb1 5.8(4) 3 2 ?
Sb1 Cu4 Sb1 122.90(18) 2_655 2_665 ?
Sb1 Cu4 Sb1 117.10(17) . 2_665 ?
Sb1 Cu4 Sb1 2.90(18) 3_665 2_665 ?
Sb1 Cu4 Sb1 120.000(1) 1_655 2_665 ?
Sb1 Cu4 Sb1 125.8(4) 3_655 2_665 ?
Sb1 Cu4 Sb1 5.8(4) 1_665 2_665 ?
Sb1 Cu4 Sb1 120.0 3 2_665 ?
Sb1 Cu4 Sb1 114.2(4) 2 2_665 ?
Sb1 Cu4 Cu1 90.0 2_655 16_556 ?
Sb1 Cu4 Cu1 90.000(1) . 16_556 ?
Sb1 Cu4 Cu1 90.000(2) 3_665 16_556 ?
Sb1 Cu4 Cu1 90.000(1) 1_655 16_556 ?
Sb1 Cu4 Cu1 90.000(1) 3_655 16_556 ?
Sb1 Cu4 Cu1 90.000(2) 1_665 16_556 ?
Sb1 Cu4 Cu1 90.000(2) 3 16_556 ?
Sb1 Cu4 Cu1 90.0 2 16_556 ?
Sb1 Cu4 Cu1 90.0 2_665 16_556 ?
Sb1 Cu4 Cu1 90.0 2_655 . ?
Sb1 Cu4 Cu1 90.000(1) . . ?
Sb1 Cu4 Cu1 90.000(1) 3_665 . ?
Sb1 Cu4 Cu1 90.0 1_655 . ?
Sb1 Cu4 Cu1 90.0 3_655 . ?
Sb1 Cu4 Cu1 90.000(1) 1_665 . ?
Sb1 Cu4 Cu1 90.000(1) 3 . ?
Sb1 Cu4 Cu1 90.0 2 . ?
Sb1 Cu4 Cu1 90.0 2_665 . ?
Cu1 Cu4 Cu1 180.0 16_556 . ?
Sb1 Cu4 Cu2 152.315(16) 2_655 16_556 ?
Sb1 Cu4 Cu2 63.720(4) . 16_556 ?
Sb1 Cu4 Cu2 63.720(4) 3_665 16_556 ?
Sb1 Cu4 Cu2 152.18(2) 1_655 16_556 ?
Sb1 Cu4 Cu2 152.18(2) 3_655 16_556 ?
Sb1 Cu4 Cu2 66.21(15) 1_665 16_556 ?
Sb1 Cu4 Cu2 66.21(15) 3 16_556 ?
Sb1 Cu4 Cu2 61.25(15) 2 16_556 ?
Sb1 Cu4 Cu2 61.25(15) 2_665 16_556 ?
Cu1 Cu4 Cu2 117.685(16) 16_556 16_556 ?
Cu1 Cu4 Cu2 62.315(16) . 16_556 ?
Sb2 Na1 Sb2 180.0 . 13 ?
Sb2 Na1 Sb2 99.020(9) . 13_665 ?
Sb2 Na1 Sb2 80.980(9) 13 13_665 ?
Sb2 Na1 Sb2 80.980(9) . 1_445 ?
Sb2 Na1 Sb2 99.020(9) 13 1_445 ?
Sb2 Na1 Sb2 180.000(12) 13_665 1_445 ?
Sb2 Na1 Sb2 80.981(9) . 1_545 ?
Sb2 Na1 Sb2 99.021(9) 13 1_545 ?
Sb2 Na1 Sb2 99.021(9) 13_665 1_545 ?
Sb2 Na1 Sb2 80.979(9) 1_445 1_545 ?
Sb2 Na1 Sb2 99.019(9) . 13_565 ?
Sb2 Na1 Sb2 80.979(9) 13 13_565 ?
Sb2 Na1 Sb2 80.979(9) 13_665 13_565 ?
Sb2 Na1 Sb2 99.021(9) 1_445 13_565 ?
Sb2 Na1 Sb2 180.000(12) 1_545 13_565 ?
Sb2 Na1 Cu3 131.429(6) . 13 ?
Sb2 Na1 Cu3 48.570(6) 13 13 ?
Sb2 Na1 Cu3 48.570(6) 13_665 13 ?
Sb2 Na1 Cu3 131.430(6) 1_445 13 ?
Sb2 Na1 Cu3 131.430(6) 1_545 13 ?
Sb2 Na1 Cu3 48.570(6) 13_565 13 ?
Sb2 Na1 Cu3 48.571(6) . . ?
Sb2 Na1 Cu3 131.431(6) 13 . ?
Sb2 Na1 Cu3 131.430(6) 13_665 . ?
Sb2 Na1 Cu3 48.570(6) 1_445 . ?
Sb2 Na1 Cu3 48.570(6) 1_545 . ?
Sb2 Na1 Cu3 131.430(6) 13_565 . ?
Cu3 Na1 Cu3 180.0 13 . ?
Sb2 Na1 Na1 49.509(5) . 1_665 ?
Sb2 Na1 Na1 130.490(5) 13 1_665 ?
Sb2 Na1 Na1 49.510(5) 13_665 1_665 ?
Sb2 Na1 Na1 130.490(5) 1_445 1_665 ?
Sb2 Na1 Na1 90.0 1_545 1_665 ?
Sb2 Na1 Na1 90.0 13_565 1_665 ?
Cu3 Na1 Na1 90.0 13 1_665 ?
Cu3 Na1 Na1 90.0 . 1_665 ?
Sb2 Na1 Na1 130.491(5) . 1_445 ?
Sb2 Na1 Na1 49.510(5) 13 1_445 ?
Sb2 Na1 Na1 130.490(5) 13_665 1_445 ?
Sb2 Na1 Na1 49.510(5) 1_445 1_445 ?
Sb2 Na1 Na1 90.0 1_545 1_445 ?
Sb2 Na1 Na1 90.0 13_565 1_445 ?
Cu3 Na1 Na1 90.0 13 1_445 ?
Cu3 Na1 Na1 90.0 . 1_445 ?
Na1 Na1 Na1 180.0 1_665 1_445 ?
Sb2 Na1 Na1 130.491(5) . 1_545 ?
Sb2 Na1 Na1 49.511(5) 13 1_545 ?
Sb2 Na1 Na1 90.0 13_665 1_545 ?
Sb2 Na1 Na1 90.0 1_445 1_545 ?
Sb2 Na1 Na1 49.510(5) 1_545 1_545 ?
Sb2 Na1 Na1 130.490(5) 13_565 1_545 ?
Cu3 Na1 Na1 90.0 13 1_545 ?
Cu3 Na1 Na1 90.0 . 1_545 ?
Na1 Na1 Na1 120.0 1_665 1_545 ?
Na1 Na1 Na1 60.0 1_445 1_545 ?
Sb2 Na1 Na1 90.0 . 1_455 ?
Sb2 Na1 Na1 90.0 13 1_455 ?
Sb2 Na1 Na1 130.489(5) 13_665 1_455 ?
Sb2 Na1 Na1 49.511(5) 1_445 1_455 ?
Sb2 Na1 Na1 130.490(5) 1_545 1_455 ?
Sb2 Na1 Na1 49.510(5) 13_565 1_455 ?
Cu3 Na1 Na1 90.0 13 1_455 ?
Cu3 Na1 Na1 90.0 . 1_455 ?
Na1 Na1 Na1 120.0 1_665 1_455 ?
Na1 Na1 Na1 60.0 1_445 1_455 ?
Na1 Na1 Na1 120.0 1_545 1_455 ?
 
_refine_diff_density_max    1.935
_refine_diff_density_min   -1.263
_refine_diff_density_rms    0.297



