#------------------------------------------------------------------------------
#$Date: 2021-04-07 01:29:37 +0300 (Wed, 07 Apr 2021) $
#$Revision: 263919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003912.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003912
loop_
_publ_author_name
'Ovchinnikov, Alexander'
'Chanakian, Sevan'
'Zevalkink, Alexandra'
'Bobev, Svilen'
_publ_section_title
;
 Ultralow Thermal Conductivity and High Thermopower in a New Family of
 Zintl Antimonides Ca10MSb9 (M = Ga, In, Mn, Zn) with Complex Structures
 and Heavy Disorder
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04940
_journal_year                    2021
_chemical_formula_sum            'Ca10.82 Sb9 Zn0.66'
_chemical_formula_weight         1572.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8295(18)
_cell_length_b                   11.8295
_cell_length_c                   17.246(3)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      4.18
_cell_volume                     2413.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.989
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.827
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0133P)²+4.7031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1191
_reflns_number_total             1462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c04940_si_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2413.3(8)
_cod_database_code               4003912
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.641
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
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
Ca1 Ca 0.01208(13) 0.25026(13) 0.18815(8) 0.0154(3) Uani 1 1 d . . . . .
Ca2 Ca 0.01544(12) 0.33866(12) 0.39611(8) 0.0152(3) Uani 1 1 d . . . . .
Ca3 Ca 0.17500(18) 0.82500(18) 0.0000 0.0147(6) Uani 1 4 d S T P . .
Ca4 Ca 0.1646(9) 0.1646(9) 0.0000 0.029(3) Uani 0.343(5) 4 d S T P . .
Ca5 Ca 0.3087(4) 0.3087(4) 0.0000 0.018(2) Uani 0.475(11) 4 d S T P . .
Ca6 Ca 0.0000 0.0000 0.35325(19) 0.0211(7) Uani 1 4 d S T P . .
Zn1 Zn 0.1044(2) 0.1044(2) 0.0000 0.0179(8) Uani 0.657(5) 4 d S T P . .
Sb1 Sb 0.22323(4) 0.22323(4) 0.31895(4) 0.01441(19) Uani 1 2 d S T P . .
Sb2A Sb 0.3035(7) 0.3035(7) 0.1637(5) 0.0135(6) Uani 0.343(5) 2 d S T P . .
Sb2B Sb 0.3144(3) 0.3144(3) 0.1785(2) 0.0135(6) Uani 0.657(5) 2 d S T P . .
Sb3A Sb 0.0060(4) 0.3564(4) 0.0000 0.0120(4) Uani 0.343(5) 2 d S T P . .
Sb3B Sb 0.0387(2) 0.3277(2) 0.0000 0.0120(4) Uani 0.657(5) 2 d S T P . .
Sb4 Sb 0.37360(6) 0.62640(6) 0.0000 0.0217(3) Uani 1 4 d S T P . .
Sb5 Sb 0.0000 0.0000 0.12600(5) 0.0137(2) Uani 1 4 d S T P . .
Sb6 Sb 0.0000 0.5000 0.2500 0.0101(2) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sb6 Ca1 Sb5 174.80(6) . . ?
Sb6 Ca1 Sb2B 87.15(7) . 11_566 ?
Sb5 Ca1 Sb2B 89.27(6) . 11_566 ?
Sb6 Ca1 Sb1 84.04(3) . . ?
Sb5 Ca1 Sb1 99.88(4) . . ?
Sb2B Ca1 Sb1 92.06(9) 11_566 . ?
Sb6 Ca1 Sb3B 94.31(5) . . ?
Sb5 Ca1 Sb3B 86.12(5) . . ?
Sb2B Ca1 Sb3B 141.28(10) 11_566 . ?
Sb1 Ca1 Sb3B 126.61(6) . . ?
Sb6 Ca1 Sb1 83.17(4) . 11_566 ?
Sb5 Ca1 Sb1 91.64(4) . 11_566 ?
Sb2B Ca1 Sb1 49.76(9) 11_566 11_566 ?
Sb1 Ca1 Sb1 140.15(4) . 11_566 ?
Sb3B Ca1 Sb1 91.92(6) . 11_566 ?
Sb6 Ca1 Sb3A 88.65(8) . . ?
Sb5 Ca1 Sb3A 91.20(8) . . ?
Sb2B Ca1 Sb3A 134.77(12) 11_566 . ?
Sb1 Ca1 Sb3A 132.18(8) . . ?
Sb3B Ca1 Sb3A 8.45(5) . . ?
Sb1 Ca1 Sb3A 85.02(8) 11_566 . ?
Sb6 Ca1 Sb2A 85.25(10) . . ?
Sb5 Ca1 Sb2A 99.86(10) . . ?
Sb2B Ca1 Sb2A 143.2(2) 11_566 . ?
Sb1 Ca1 Sb2A 51.31(13) . . ?
Sb3B Ca1 Sb2A 75.33(14) . . ?
Sb1 Ca1 Sb2A 162.07(13) 11_566 . ?
Sb3A Ca1 Sb2A 81.05(15) . . ?
Sb6 Ca1 Sb2A 83.94(11) . 11_566 ?
Sb5 Ca1 Sb2A 92.53(11) . 11_566 ?
Sb2B Ca1 Sb2A 3.31(11) 11_566 11_566 ?
Sb1 Ca1 Sb2A 90.92(17) . 11_566 ?
Sb3B Ca1 Sb2A 142.15(18) . 11_566 ?
Sb1 Ca1 Sb2A 50.27(18) 11_566 11_566 ?
Sb3A Ca1 Sb2A 135.2(2) . 11_566 ?
Sb2A Ca1 Sb2A 141.61(9) . 11_566 ?
Sb6 Ca1 Sb2B 82.24(5) . . ?
Sb5 Ca1 Sb2B 102.92(6) . . ?
Sb2B Ca1 Sb2B 139.17(5) 11_566 . ?
Sb1 Ca1 Sb2B 47.77(7) . . ?
Sb3B Ca1 Sb2B 79.03(7) . . ?
Sb1 Ca1 Sb2B 162.17(7) 11_566 . ?
Sb3A Ca1 Sb2B 84.44(9) . . ?
Sb2A Ca1 Sb2B 4.55(15) . . ?
Sb2A Ca1 Sb2B 137.47(19) 11_566 . ?
Sb6 Ca1 Ca2 53.97(3) . . ?
Sb5 Ca1 Ca2 126.15(5) . . ?
Sb2B Ca1 Ca2 54.23(5) 11_566 . ?
Sb1 Ca1 Ca2 51.54(3) . . ?
Sb3B Ca1 Ca2 147.48(6) . . ?
Sb1 Ca1 Ca2 91.10(4) 11_566 . ?
Sb3A Ca1 Ca2 142.59(8) . . ?
Sb2A Ca1 Ca2 93.11(12) . . ?
Sb2A Ca1 Ca2 51.46(9) 11_566 . ?
Sb2B Ca1 Ca2 88.57(6) . . ?
Sb6 Ca1 Ca2 53.90(3) . 11_566 ?
Sb5 Ca1 Ca2 122.60(5) . 11_566 ?
Sb2B Ca1 Ca2 93.02(11) 11_566 11_566 ?
Sb1 Ca1 Ca2 137.24(5) . 11_566 ?
Sb3B Ca1 Ca2 58.57(6) . 11_566 ?
Sb1 Ca1 Ca2 51.16(3) 11_566 11_566 ?
Sb3A Ca1 Ca2 50.16(7) . 11_566 ?
Sb2A Ca1 Ca2 110.91(13) . 11_566 ?
Sb2A Ca1 Ca2 91.8(2) 11_566 11_566 ?
Sb2B Ca1 Ca2 111.38(7) . 11_566 ?
Ca2 Ca1 Ca2 99.86(5) . 11_566 ?
Sb3A Ca2 Sb1 98.19(9) 3 . ?
Sb3A Ca2 Sb6 95.98(7) 3 . ?
Sb1 Ca2 Sb6 88.27(4) . . ?
Sb3A Ca2 Sb3A 65.86(14) 3 11_566 ?
Sb1 Ca2 Sb3A 164.04(9) . 11_566 ?
Sb6 Ca2 Sb3A 93.78(6) . 11_566 ?
Sb3A Ca2 Sb2A 156.43(16) 3 11_566 ?
Sb1 Ca2 Sb2A 104.55(16) . 11_566 ?
Sb6 Ca2 Sb2A 90.86(18) . 11_566 ?
Sb3A Ca2 Sb2A 91.25(17) 11_566 11_566 ?
Sb3A Ca2 Sb3B 73.96(10) 3 11_566 ?
Sb1 Ca2 Sb3B 170.59(6) . 11_566 ?
Sb6 Ca2 Sb3B 97.59(5) . 11_566 ?
Sb3A Ca2 Sb3B 9.24(5) 11_566 11_566 ?
Sb2A Ca2 Sb3B 82.81(15) 11_566 11_566 ?
Sb3A Ca2 Sb2B 161.87(12) 3 11_566 ?
Sb1 Ca2 Sb2B 99.44(8) . 11_566 ?
Sb6 Ca2 Sb2B 88.77(9) . 11_566 ?
Sb3A Ca2 Sb2B 96.43(9) 11_566 11_566 ?
Sb2A Ca2 Sb2B 5.46(17) 11_566 11_566 ?
Sb3B Ca2 Sb2B 88.09(8) 11_566 11_566 ?
Sb3A Ca2 Sb4 88.72(8) 3 11_566 ?
Sb1 Ca2 Sb4 65.82(3) . 11_566 ?
Sb6 Ca2 Sb4 154.08(5) . 11_566 ?
Sb3A Ca2 Sb4 111.29(6) 11_566 11_566 ?
Sb2A Ca2 Sb4 94.9(2) 11_566 11_566 ?
Sb3B Ca2 Sb4 108.18(5) 11_566 11_566 ?
Sb2B Ca2 Sb4 94.63(10) 11_566 11_566 ?
Sb3A Ca2 Ca5 111.57(7) 3 11_566 ?
Sb1 Ca2 Ca5 123.57(12) . 11_566 ?
Sb6 Ca2 Ca5 131.90(10) . 11_566 ?
Sb3A Ca2 Ca5 65.54(12) 11_566 11_566 ?
Sb2A Ca2 Ca5 49.71(14) 11_566 11_566 ?
Sb3B Ca2 Ca5 56.91(11) 11_566 11_566 ?
Sb2B Ca2 Ca5 54.14(6) 11_566 11_566 ?
Sb4 Ca2 Ca5 68.08(11) 11_566 11_566 ?
Sb3A Ca2 Sb3B 4.94(4) 3 3 ?
Sb1 Ca2 Sb3B 95.55(5) . 3 ?
Sb6 Ca2 Sb3B 91.75(4) . 3 ?
Sb3A Ca2 Sb3B 68.59(9) 11_566 3 ?
Sb2A Ca2 Sb3B 159.80(16) 11_566 3 ?
Sb3B Ca2 Sb3B 76.99(8) 11_566 3 ?
Sb2B Ca2 Sb3B 165.01(10) 11_566 3 ?
Sb4 Ca2 Sb3B 91.44(5) 11_566 3 ?
Ca5 Ca2 Sb3B 116.45(5) 11_566 3 ?
Sb3A Ca2 Ca2 54.30(5) 3 10_556 ?
Sb1 Ca2 Ca2 115.32(3) . 10_556 ?
Sb6 Ca2 Ca2 142.73(3) . 10_556 ?
Sb3A Ca2 Ca2 55.73(5) 11_566 10_556 ?
Sb2A Ca2 Ca2 108.87(13) 11_566 10_556 ?
Sb3B Ca2 Ca2 55.97(3) 11_566 10_556 ?
Sb2B Ca2 Ca2 113.30(6) 11_566 10_556 ?
Sb4 Ca2 Ca2 57.69(3) 11_566 10_556 ?
Ca5 Ca2 Ca2 59.18(3) 11_566 10_556 ?
Sb3B Ca2 Ca2 59.21(3) 3 10_556 ?
Sb3A Ca2 Ca1 138.24(7) 3 . ?
Sb1 Ca2 Ca1 58.33(4) . . ?
Sb6 Ca2 Ca1 53.43(3) . . ?
Sb3A Ca2 Ca1 134.09(7) 11_566 . ?
Sb2A Ca2 Ca1 62.20(12) 11_566 . ?
Sb3B Ca2 Ca1 131.05(6) 11_566 . ?
Sb2B Ca2 Ca1 57.10(6) 11_566 . ?
Sb4 Ca2 Ca1 107.92(5) 11_566 . ?
Ca5 Ca2 Ca1 110.17(5) 11_566 . ?
Sb3B Ca2 Ca1 133.33(5) 3 . ?
Ca2 Ca2 Ca1 163.73(3) 10_556 . ?
Sb3A Ca3 Sb3A 179.9(2) 9_565 7_565 ?
Sb3A Ca3 Sb3B 170.61(16) 9_565 7_565 ?
Sb3A Ca3 Sb3B 9.51(6) 7_565 7_565 ?
Sb3A Ca3 Sb3B 9.51(6) 9_565 9_565 ?
Sb3A Ca3 Sb3B 170.61(16) 7_565 9_565 ?
Sb3B Ca3 Sb3B 161.10(15) 7_565 9_565 ?
Sb3A Ca3 Sb4 89.94(10) 9_565 . ?
Sb3A Ca3 Sb4 89.94(10) 7_565 . ?
Sb3B Ca3 Sb4 99.45(8) 7_565 . ?
Sb3B Ca3 Sb4 99.45(8) 9_565 . ?
Sb3A Ca3 Zn1 59.23(9) 9_565 9_565 ?
Sb3A Ca3 Zn1 120.89(14) 7_565 9_565 ?
Sb3B Ca3 Zn1 111.38(12) 7_565 9_565 ?
Sb3B Ca3 Zn1 49.72(6) 9_565 9_565 ?
Sb4 Ca3 Zn1 149.17(6) . 9_565 ?
Sb3A Ca3 Zn1 120.89(14) 9_565 1_565 ?
Sb3A Ca3 Zn1 59.23(9) 7_565 1_565 ?
Sb3B Ca3 Zn1 49.72(6) 7_565 1_565 ?
Sb3B Ca3 Zn1 111.38(12) 9_565 1_565 ?
Sb4 Ca3 Zn1 149.17(6) . 1_565 ?
Zn1 Ca3 Zn1 61.65(12) 9_565 1_565 ?
Sb3A Ca3 Sb1 89.97(5) 9_565 12_666 ?
Sb3A Ca3 Sb1 89.97(5) 7_565 12_666 ?
Sb3B Ca3 Sb1 94.51(3) 7_565 12_666 ?
Sb3B Ca3 Sb1 94.51(3) 9_565 12_666 ?
Sb4 Ca3 Sb1 61.40(4) . 12_666 ?
Zn1 Ca3 Sb1 114.27(3) 9_565 12_666 ?
Zn1 Ca3 Sb1 114.27(3) 1_565 12_666 ?
Sb3A Ca3 Sb1 89.97(5) 9_565 3_554 ?
Sb3A Ca3 Sb1 89.97(5) 7_565 3_554 ?
Sb3B Ca3 Sb1 94.51(3) 7_565 3_554 ?
Sb3B Ca3 Sb1 94.51(3) 9_565 3_554 ?
Sb4 Ca3 Sb1 61.40(4) . 3_554 ?
Zn1 Ca3 Sb1 114.27(3) 9_565 3_554 ?
Zn1 Ca3 Sb1 114.27(3) 1_565 3_554 ?
Sb1 Ca3 Sb1 122.79(9) 12_666 3_554 ?
Sb3A Ca3 Sb5 90.05(8) 9_565 9_565 ?
Sb3A Ca3 Sb5 90.05(8) 7_565 9_565 ?
Sb3B Ca3 Sb5 82.42(6) 7_565 9_565 ?
Sb3B Ca3 Sb5 82.42(6) 9_565 9_565 ?
Sb4 Ca3 Sb5 143.42(3) . 9_565 ?
Zn1 Ca3 Sb5 46.41(5) 9_565 9_565 ?
Zn1 Ca3 Sb5 46.41(5) 1_565 9_565 ?
Sb1 Ca3 Sb5 155.19(7) 12_666 9_565 ?
Sb1 Ca3 Sb5 82.02(2) 3_554 9_565 ?
Sb3A Ca3 Sb5 90.05(8) 9_565 1_565 ?
Sb3A Ca3 Sb5 90.05(8) 7_565 1_565 ?
Sb3B Ca3 Sb5 82.42(6) 7_565 1_565 ?
Sb3B Ca3 Sb5 82.42(6) 9_565 1_565 ?
Sb4 Ca3 Sb5 143.42(3) . 1_565 ?
Zn1 Ca3 Sb5 46.41(5) 9_565 1_565 ?
Zn1 Ca3 Sb5 46.41(5) 1_565 1_565 ?
Sb1 Ca3 Sb5 82.02(2) 12_666 1_565 ?
Sb1 Ca3 Sb5 155.19(7) 3_554 1_565 ?
Sb5 Ca3 Sb5 73.17(6) 9_565 1_565 ?
Sb3A Ca3 Ca4 46.82(15) 9_565 9_565 ?
Sb3A Ca3 Ca4 133.3(2) 7_565 9_565 ?
Sb3B Ca3 Ca4 123.8(2) 7_565 9_565 ?
Sb3B Ca3 Ca4 37.31(14) 9_565 9_565 ?
Sb4 Ca3 Ca4 136.75(16) . 9_565 ?
Zn1 Ca3 Ca4 12.42(13) 9_565 9_565 ?
Zn1 Ca3 Ca4 74.07(19) 1_565 9_565 ?
Sb1 Ca3 Ca4 110.41(6) 12_666 9_565 ?
Sb1 Ca3 Ca4 110.41(6) 3_554 9_565 ?
Sb5 Ca3 Ca4 54.20(11) 9_565 9_565 ?
Sb5 Ca3 Ca4 54.20(11) 1_565 9_565 ?
Zn1 Ca4 Ca5 180.0(11) . . ?
Zn1 Ca4 Sb3B 97.3(4) . 7 ?
Ca5 Ca4 Sb3B 82.7(4) . 7 ?
Zn1 Ca4 Sb3B 97.3(4) . . ?
Ca5 Ca4 Sb3B 82.7(4) . . ?
Sb3B Ca4 Sb3B 165.3(7) 7 . ?
Zn1 Ca4 Sb3A 95.4(3) . 7 ?
Ca5 Ca4 Sb3A 84.6(3) . 7 ?
Sb3B Ca4 Sb3A 1.91(14) 7 7 ?
Sb3B Ca4 Sb3A 167.3(6) . 7 ?
Zn1 Ca4 Sb3A 95.4(3) . . ?
Ca5 Ca4 Sb3A 84.6(3) . . ?
Sb3B Ca4 Sb3A 167.3(6) 7 . ?
Sb3B Ca4 Sb3A 1.91(14) . . ?
Sb3A Ca4 Sb3A 169.2(6) 7 . ?
Zn1 Ca4 Sb5 38.28(15) . . ?
Ca5 Ca4 Sb5 141.72(15) . . ?
Sb3B Ca4 Sb5 95.7(3) 7 . ?
Sb3B Ca4 Sb5 95.7(3) . . ?
Sb3A Ca4 Sb5 94.2(2) 7 . ?
Sb3A Ca4 Sb5 94.2(2) . . ?
Zn1 Ca4 Sb5 38.28(15) . 9 ?
Ca5 Ca4 Sb5 141.72(15) . 9 ?
Sb3B Ca4 Sb5 95.7(3) 7 9 ?
Sb3B Ca4 Sb5 95.7(3) . 9 ?
Sb3A Ca4 Sb5 94.2(2) 7 9 ?
Sb3A Ca4 Sb5 94.2(2) . 9 ?
Sb5 Ca4 Sb5 76.6(3) . 9 ?
Zn1 Ca4 Sb2A 129.5(3) . 10 ?
Ca5 Ca4 Sb2A 50.5(3) . 10 ?
Sb3B Ca4 Sb2A 85.4(2) 7 10 ?
Sb3B Ca4 Sb2A 85.4(2) . 10 ?
Sb3A Ca4 Sb2A 86.6(2) 7 10 ?
Sb3A Ca4 Sb2A 86.6(2) . 10 ?
Sb5 Ca4 Sb2A 167.7(4) . 10 ?
Sb5 Ca4 Sb2A 91.18(19) 9 10 ?
Zn1 Ca4 Sb2A 129.5(3) . . ?
Ca5 Ca4 Sb2A 50.5(3) . . ?
Sb3B Ca4 Sb2A 85.4(2) 7 . ?
Sb3B Ca4 Sb2A 85.4(2) . . ?
Sb3A Ca4 Sb2A 86.6(2) 7 . ?
Sb3A Ca4 Sb2A 86.6(2) . . ?
Sb5 Ca4 Sb2A 91.18(19) . . ?
Sb5 Ca4 Sb2A 167.7(4) 9 . ?
Sb2A Ca4 Sb2A 101.1(5) 10 . ?
Zn1 Ca4 Ca1 81.6(2) . 10 ?
Ca5 Ca4 Ca1 98.4(2) . 10 ?
Sb3B Ca4 Ca1 122.14(3) 7 10 ?
Sb3B Ca4 Ca1 60.33(4) . 10 ?
Sb3A Ca4 Ca1 121.94(4) 7 10 ?
Sb3A Ca4 Ca1 59.89(4) . 10 ?
Sb5 Ca4 Ca1 114.1(3) . 10 ?
Sb5 Ca4 Ca1 50.48(9) 9 10 ?
Sb2A Ca4 Ca1 56.04(16) 10 10 ?
Sb2A Ca4 Ca1 138.0(3) . 10 ?
Zn1 Ca4 Ca1 81.6(2) . 7 ?
Ca5 Ca4 Ca1 98.4(2) . 7 ?
Sb3B Ca4 Ca1 60.33(4) 7 7 ?
Sb3B Ca4 Ca1 122.14(3) . 7 ?
Sb3A Ca4 Ca1 59.89(4) 7 7 ?
Sb3A Ca4 Ca1 121.94(4) . 7 ?
Sb5 Ca4 Ca1 114.1(3) . 7 ?
Sb5 Ca4 Ca1 50.48(9) 9 7 ?
Sb2A Ca4 Ca1 56.04(16) 10 7 ?
Sb2A Ca4 Ca1 138.0(3) . 7 ?
Ca1 Ca4 Ca1 62.36(6) 10 7 ?
Ca4 Ca5 Sb2A 88.2(3) . 10 ?
Ca4 Ca5 Sb2A 88.2(3) . . ?
Sb2A Ca5 Sb2A 176.5(5) 10 . ?
Ca4 Ca5 Sb2B 91.78(16) . 10 ?
Sb2A Ca5 Sb2B 3.5(3) 10 10 ?
Sb2A Ca5 Sb2B 180.0(4) . 10 ?
Ca4 Ca5 Sb2B 91.78(16) . . ?
Sb2A Ca5 Sb2B 180.0(4) 10 . ?
Sb2A Ca5 Sb2B 3.5(3) . . ?
Sb2B Ca5 Sb2B 176.4(3) 10 . ?
Ca4 Ca5 Sb3B 49.02(10) . 7 ?
Sb2A Ca5 Sb3B 88.85(18) 10 7 ?
Sb2A Ca5 Sb3B 88.85(18) . 7 ?
Sb2B Ca5 Sb3B 91.17(10) 10 7 ?
Sb2B Ca5 Sb3B 91.17(10) . 7 ?
Ca4 Ca5 Sb3B 49.02(10) . . ?
Sb2A Ca5 Sb3B 88.85(18) 10 . ?
Sb2A Ca5 Sb3B 88.85(18) . . ?
Sb2B Ca5 Sb3B 91.17(10) 10 . ?
Sb2B Ca5 Sb3B 91.17(10) . . ?
Sb3B Ca5 Sb3B 98.0(2) 7 . ?
Ca4 Ca5 Zn1 0.0(4) . . ?
Sb2A Ca5 Zn1 88.2(3) 10 . ?
Sb2A Ca5 Zn1 88.2(3) . . ?
Sb2B Ca5 Zn1 91.78(16) 10 . ?
Sb2B Ca5 Zn1 91.78(16) . . ?
Sb3B Ca5 Zn1 49.02(10) 7 . ?
Sb3B Ca5 Zn1 49.02(10) . . ?
Ca4 Ca5 Ca2 98.17(11) . 6 ?
Sb2A Ca5 Ca2 121.10(5) 10 6 ?
Sb2A Ca5 Ca2 59.49(5) . 6 ?
Sb2B Ca5 Ca2 120.51(5) 10 6 ?
Sb2B Ca5 Ca2 58.90(3) . 6 ?
Sb3B Ca5 Ca2 56.89(5) 7 6 ?
Sb3B Ca5 Ca2 137.11(16) . 6 ?
Zn1 Ca5 Ca2 98.17(11) . 6 ?
Ca4 Ca5 Ca2 98.17(11) . 12_666 ?
Sb2A Ca5 Ca2 121.10(5) 10 12_666 ?
Sb2A Ca5 Ca2 59.49(5) . 12_666 ?
Sb2B Ca5 Ca2 120.51(5) 10 12_666 ?
Sb2B Ca5 Ca2 58.90(3) . 12_666 ?
Sb3B Ca5 Ca2 137.11(15) 7 12_666 ?
Sb3B Ca5 Ca2 56.89(5) . 12_666 ?
Zn1 Ca5 Ca2 98.17(11) . 12_666 ?
Ca2 Ca5 Ca2 115.76(7) 6 12_666 ?
Ca4 Ca5 Ca2 98.17(11) . 3_554 ?
Sb2A Ca5 Ca2 59.49(5) 10 3_554 ?
Sb2A Ca5 Ca2 121.10(5) . 3_554 ?
Sb2B Ca5 Ca2 58.90(3) 10 3_554 ?
Sb2B Ca5 Ca2 120.51(5) . 3_554 ?
Sb3B Ca5 Ca2 137.11(15) 7 3_554 ?
Sb3B Ca5 Ca2 56.89(5) . 3_554 ?
Zn1 Ca5 Ca2 98.17(11) . 3_554 ?
Ca2 Ca5 Ca2 163.7(2) 6 3_554 ?
Ca2 Ca5 Ca2 61.64(5) 12_666 3_554 ?
Ca4 Ca5 Ca2 98.17(11) . 13_665 ?
Sb2A Ca5 Ca2 59.49(5) 10 13_665 ?
Sb2A Ca5 Ca2 121.10(5) . 13_665 ?
Sb2B Ca5 Ca2 58.90(3) 10 13_665 ?
Sb2B Ca5 Ca2 120.51(5) . 13_665 ?
Sb3B Ca5 Ca2 56.89(5) 7 13_665 ?
Sb3B Ca5 Ca2 137.11(15) . 13_665 ?
Zn1 Ca5 Ca2 98.17(11) . 13_665 ?
Ca2 Ca5 Ca2 61.64(5) 6 13_665 ?
Ca2 Ca5 Ca2 163.7(2) 12_666 13_665 ?
Ca2 Ca5 Ca2 115.76(7) 3_554 13_665 ?
Sb2B Ca6 Sb2B 159.98(17) 12_656 11_566 ?
Sb2B Ca6 Sb4 97.66(6) 12_656 11_566 ?
Sb2B Ca6 Sb4 97.66(6) 11_566 11_566 ?
Sb2B Ca6 Sb4 97.66(6) 12_656 3_545 ?
Sb2B Ca6 Sb4 97.66(6) 11_566 3_545 ?
Sb4 Ca6 Sb4 79.76(8) 11_566 3_545 ?
Sb2B Ca6 Sb2A 4.92(18) 12_656 12_656 ?
Sb2B Ca6 Sb2A 164.90(15) 11_566 12_656 ?
Sb4 Ca6 Sb2A 93.90(11) 11_566 12_656 ?
Sb4 Ca6 Sb2A 93.90(11) 3_545 12_656 ?
Sb2B Ca6 Sb2A 164.90(15) 12_656 11_566 ?
Sb2B Ca6 Sb2A 4.92(18) 11_566 11_566 ?
Sb4 Ca6 Sb2A 93.90(11) 11_566 11_566 ?
Sb4 Ca6 Sb2A 93.90(11) 3_545 11_566 ?
Sb2A Ca6 Sb2A 169.8(3) 12_656 11_566 ?
Sb2B Ca6 Sb1 88.44(2) 12_656 2 ?
Sb2B Ca6 Sb1 88.44(2) 11_566 2 ?
Sb4 Ca6 Sb1 138.88(9) 11_566 2 ?
Sb4 Ca6 Sb1 59.12(2) 3_545 2 ?
Sb2A Ca6 Sb1 89.21(3) 12_656 2 ?
Sb2A Ca6 Sb1 89.21(3) 11_566 2 ?
Sb2B Ca6 Sb1 88.44(2) 12_656 . ?
Sb2B Ca6 Sb1 88.44(2) 11_566 . ?
Sb4 Ca6 Sb1 59.12(2) 11_566 . ?
Sb4 Ca6 Sb1 138.88(9) 3_545 . ?
Sb2A Ca6 Sb1 89.21(3) 12_656 . ?
Sb2A Ca6 Sb1 89.21(3) 11_566 . ?
Sb1 Ca6 Sb1 162.00(10) 2 . ?
Sb2B Ca6 Ca2 51.58(3) 12_656 16 ?
Sb2B Ca6 Ca2 133.19(2) 11_566 16 ?
Sb4 Ca6 Ca2 52.79(3) 11_566 16 ?
Sb4 Ca6 Ca2 109.06(7) 3_545 16 ?
Sb2A Ca6 Ca2 49.89(5) 12_656 16 ?
Sb2A Ca6 Ca2 132.57(3) 11_566 16 ?
Sb1 Ca6 Ca2 138.22(2) 2 16 ?
Sb1 Ca6 Ca2 46.44(2) . 16 ?
Sb2B Ca6 Ca2 133.19(2) 12_656 15 ?
Sb2B Ca6 Ca2 51.58(3) 11_566 15 ?
Sb4 Ca6 Ca2 109.06(7) 11_566 15 ?
Sb4 Ca6 Ca2 52.79(3) 3_545 15 ?
Sb2A Ca6 Ca2 132.57(3) 12_656 15 ?
Sb2A Ca6 Ca2 49.89(5) 11_566 15 ?
Sb1 Ca6 Ca2 46.44(2) 2 15 ?
Sb1 Ca6 Ca2 138.22(2) . 15 ?
Ca2 Ca6 Ca2 159.12(10) 16 15 ?
Sb2B Ca6 Ca2 51.58(3) 12_656 2 ?
Sb2B Ca6 Ca2 133.19(2) 11_566 2 ?
Sb4 Ca6 Ca2 109.06(7) 11_566 2 ?
Sb4 Ca6 Ca2 52.79(3) 3_545 2 ?
Sb2A Ca6 Ca2 49.89(5) 12_656 2 ?
Sb2A Ca6 Ca2 132.57(3) 11_566 2 ?
Sb1 Ca6 Ca2 46.44(2) 2 2 ?
Sb1 Ca6 Ca2 138.22(2) . 2 ?
Ca2 Ca6 Ca2 93.16(4) 16 2 ?
Ca2 Ca6 Ca2 83.06(4) 15 2 ?
Sb2B Ca6 Ca2 133.19(2) 12_656 . ?
Sb2B Ca6 Ca2 51.58(3) 11_566 . ?
Sb4 Ca6 Ca2 52.79(3) 11_566 . ?
Sb4 Ca6 Ca2 109.06(7) 3_545 . ?
Sb2A Ca6 Ca2 132.57(3) 12_656 . ?
Sb2A Ca6 Ca2 49.89(5) 11_566 . ?
Sb1 Ca6 Ca2 138.22(2) 2 . ?
Sb1 Ca6 Ca2 46.44(2) . . ?
Ca2 Ca6 Ca2 83.06(4) 16 . ?
Ca2 Ca6 Ca2 93.16(4) 15 . ?
Ca2 Ca6 Ca2 159.11(10) 2 . ?
Ca4 Zn1 Sb3B 61.42(9) . 7 ?
Ca4 Zn1 Sb3B 61.42(9) . . ?
Sb3B Zn1 Sb3B 122.83(18) 7 . ?
Ca4 Zn1 Sb5 128.80(6) . . ?
Sb3B Zn1 Sb5 107.45(4) 7 . ?
Sb3B Zn1 Sb5 107.45(4) . . ?
Ca4 Zn1 Sb5 128.80(6) . 9 ?
Sb3B Zn1 Sb5 107.45(4) 7 9 ?
Sb3B Zn1 Sb5 107.45(3) . 9 ?
Sb5 Zn1 Sb5 102.40(12) . 9 ?
Ca4 Zn1 Sb3A 66.34(10) . 7 ?
Sb3B Zn1 Sb3A 4.92(10) 7 7 ?
Sb3B Zn1 Sb3A 127.75(16) . 7 ?
Sb5 Zn1 Sb3A 104.57(5) . 7 ?
Sb5 Zn1 Sb3A 104.57(5) 9 7 ?
Ca4 Zn1 Sb3A 66.34(10) . . ?
Sb3B Zn1 Sb3A 127.75(16) 7 . ?
Sb3B Zn1 Sb3A 4.92(10) . . ?
Sb5 Zn1 Sb3A 104.57(5) . . ?
Sb5 Zn1 Sb3A 104.57(5) 9 . ?
Sb3A Zn1 Sb3A 132.7(2) 7 . ?
Ca4 Zn1 Ca3 120.83(6) . 9_565 ?
Sb3B Zn1 Ca3 177.76(14) 7 9_565 ?
Sb3B Zn1 Ca3 59.41(6) . 9_565 ?
Sb5 Zn1 Ca3 71.27(6) . 9_565 ?
Sb5 Zn1 Ca3 71.27(6) 9 9_565 ?
Sb3A Zn1 Ca3 172.84(14) 7 9_565 ?
Sb3A Zn1 Ca3 54.49(8) . 9_565 ?
Ca4 Zn1 Ca3 120.83(6) . 1_545 ?
Sb3B Zn1 Ca3 59.41(6) 7 1_545 ?
Sb3B Zn1 Ca3 177.76(14) . 1_545 ?
Sb5 Zn1 Ca3 71.27(6) . 1_545 ?
Sb5 Zn1 Ca3 71.27(6) 9 1_545 ?
Sb3A Zn1 Ca3 54.49(8) 7 1_545 ?
Sb3A Zn1 Ca3 172.84(14) . 1_545 ?
Ca3 Zn1 Ca3 118.35(12) 9_565 1_545 ?
Ca4 Zn1 Ca5 0.0(8) . . ?
Sb3B Zn1 Ca5 61.42(9) 7 . ?
Sb3B Zn1 Ca5 61.42(9) . . ?
Sb5 Zn1 Ca5 128.80(6) . . ?
Sb5 Zn1 Ca5 128.80(6) 9 . ?
Sb3A Zn1 Ca5 66.34(10) 7 . ?
Sb3A Zn1 Ca5 66.34(10) . . ?
Ca3 Zn1 Ca5 120.83(6) 9_565 . ?
Ca3 Zn1 Ca5 120.83(6) 1_545 . ?
Sb2B Sb1 Sb2A 5.6(2) . . ?
Sb2B Sb1 Ca2 119.62(3) . 16 ?
Sb2A Sb1 Ca2 119.58(3) . 16 ?
Sb2B Sb1 Ca2 119.62(3) . . ?
Sb2A Sb1 Ca2 119.58(3) . . ?
Ca2 Sb1 Ca2 120.71(6) 16 . ?
Sb2B Sb1 Ca1 71.23(7) . 16 ?
Sb2A Sb1 Ca1 66.91(14) . 16 ?
Ca2 Sb1 Ca1 70.13(4) 16 16 ?
Ca2 Sb1 Ca1 133.19(4) . 16 ?
Sb2B Sb1 Ca1 71.23(7) . . ?
Sb2A Sb1 Ca1 66.91(14) . . ?
Ca2 Sb1 Ca1 133.19(4) 16 . ?
Ca2 Sb1 Ca1 70.13(4) . . ?
Ca1 Sb1 Ca1 72.22(5) 16 . ?
Sb2B Sb1 Ca1 63.92(6) . 12_666 ?
Sb2A Sb1 Ca1 67.89(13) . 12_666 ?
Ca2 Sb1 Ca1 139.60(4) 16 12_666 ?
Ca2 Sb1 Ca1 69.55(4) . 12_666 ?
Ca1 Sb1 Ca1 134.65(3) 16 12_666 ?
Ca1 Sb1 Ca1 87.11(5) . 12_666 ?
Sb2B Sb1 Ca1 63.92(6) . 6 ?
Sb2A Sb1 Ca1 67.89(13) . 6 ?
Ca2 Sb1 Ca1 69.55(4) 16 6 ?
Ca2 Sb1 Ca1 139.60(4) . 6 ?
Ca1 Sb1 Ca1 87.11(5) 16 6 ?
Ca1 Sb1 Ca1 134.65(3) . 6 ?
Ca1 Sb1 Ca1 79.45(5) 12_666 6 ?
Sb2B Sb1 Ca3 119.19(9) . 11_566 ?
Sb2A Sb1 Ca3 124.75(18) . 11_566 ?
Ca2 Sb1 Ca3 75.13(3) 16 11_566 ?
Ca2 Sb1 Ca3 75.13(4) . 11_566 ?
Ca1 Sb1 Ca3 143.50(3) 16 11_566 ?
Ca1 Sb1 Ca3 143.50(3) . 11_566 ?
Ca1 Sb1 Ca3 70.34(4) 12_666 11_566 ?
Ca1 Sb1 Ca3 70.34(4) 6 11_566 ?
Sb2B Sb1 Ca6 131.20(10) . . ?
Sb2A Sb1 Ca6 125.64(18) . . ?
Ca2 Sb1 Ca6 71.81(4) 16 . ?
Ca2 Sb1 Ca6 71.81(4) . . ?
Ca1 Sb1 Ca6 69.78(5) 16 . ?
Ca1 Sb1 Ca6 69.78(5) . . ?
Ca1 Sb1 Ca6 139.85(3) 12_666 . ?
Ca1 Sb1 Ca6 139.85(3) 6 . ?
Ca3 Sb1 Ca6 109.60(7) 11_566 . ?
Ca5 Sb2A Sb1 155.1(4) . . ?
Ca5 Sb2A Ca2 70.80(16) . 6 ?
Sb1 Sb2A Ca2 111.78(17) . 6 ?
Ca5 Sb2A Ca2 70.80(16) . 12_666 ?
Sb1 Sb2A Ca2 111.78(17) . 12_666 ?
Ca2 Sb2A Ca2 136.4(4) 6 12_666 ?
Ca5 Sb2A Ca6 83.2(3) . 11_666 ?
Sb1 Sb2A Ca6 121.7(2) . 11_666 ?
Ca2 Sb2A Ca6 77.8(2) 6 11_666 ?
Ca2 Sb2A Ca6 77.8(2) 12_666 11_666 ?
Ca5 Sb2A Ca1 98.3(2) . . ?
Sb1 Sb2A Ca1 61.8(2) . . ?
Ca2 Sb2A Ca1 135.4(3) 6 . ?
Ca2 Sb2A Ca1 70.36(10) 12_666 . ?
Ca6 Sb2A Ca1 145.50(10) 11_666 . ?
Ca5 Sb2A Ca1 98.3(2) . 16 ?
Sb1 Sb2A Ca1 61.8(2) . 16 ?
Ca2 Sb2A Ca1 70.37(10) 6 16 ?
Ca2 Sb2A Ca1 135.4(3) 12_666 16 ?
Ca6 Sb2A Ca1 145.51(10) 11_666 16 ?
Ca1 Sb2A Ca1 68.7(2) . 16 ?
Ca5 Sb2A Ca1 134.2(3) . 12_666 ?
Sb1 Sb2A Ca1 61.84(13) . 12_666 ?
Ca2 Sb2A Ca1 136.7(2) 6 12_666 ?
Ca2 Sb2A Ca1 66.34(7) 12_666 12_666 ?
Ca6 Sb2A Ca1 72.86(17) 11_666 12_666 ?
Ca1 Sb2A Ca1 82.26(15) . 12_666 ?
Ca1 Sb2A Ca1 123.5(3) 16 12_666 ?
Ca5 Sb2A Ca1 134.2(3) . 6 ?
Sb1 Sb2A Ca1 61.84(13) . 6 ?
Ca2 Sb2A Ca1 66.34(7) 6 6 ?
Ca2 Sb2A Ca1 136.7(2) 12_666 6 ?
Ca6 Sb2A Ca1 72.86(17) 11_666 6 ?
Ca1 Sb2A Ca1 123.5(3) . 6 ?
Ca1 Sb2A Ca1 82.26(15) 16 6 ?
Ca1 Sb2A Ca1 74.92(14) 12_666 6 ?
Ca5 Sb2A Ca4 41.2(2) . . ?
Sb1 Sb2A Ca4 113.9(4) . . ?
Ca2 Sb2A Ca4 82.33(14) 6 . ?
Ca2 Sb2A Ca4 82.33(14) 12_666 . ?
Ca6 Sb2A Ca4 124.4(3) 11_666 . ?
Ca1 Sb2A Ca4 64.7(2) . . ?
Ca1 Sb2A Ca4 64.7(2) 16 . ?
Ca1 Sb2A Ca4 140.78(14) 12_666 . ?
Ca1 Sb2A Ca4 140.78(14) 6 . ?
Sb1 Sb2B Ca5 146.0(2) . . ?
Sb1 Sb2B Ca6 132.22(13) . 11_666 ?
Ca5 Sb2B Ca6 81.77(19) . 11_666 ?
Sb1 Sb2B Ca2 113.60(9) . 6 ?
Ca5 Sb2B Ca2 66.95(7) . 6 ?
Ca6 Sb2B Ca2 79.04(11) 11_666 6 ?
Sb1 Sb2B Ca2 113.60(9) . 12_666 ?
Ca5 Sb2B Ca2 66.95(7) . 12_666 ?
Ca6 Sb2B Ca2 79.04(11) 11_666 12_666 ?
Ca2 Sb2B Ca2 131.05(16) 6 12_666 ?
Sb1 Sb2B Ca1 66.32(7) . 12_666 ?
Ca5 Sb2B Ca1 133.85(11) . 12_666 ?
Ca6 Sb2B Ca1 78.07(10) 11_666 12_666 ?
Ca2 Sb2B Ca1 145.33(13) 6 12_666 ?
Ca2 Sb2B Ca1 68.67(4) 12_666 12_666 ?
Sb1 Sb2B Ca1 66.32(7) . 6 ?
Ca5 Sb2B Ca1 133.85(11) . 6 ?
Ca6 Sb2B Ca1 78.07(10) 11_666 6 ?
Ca2 Sb2B Ca1 68.67(5) 6 6 ?
Ca2 Sb2B Ca1 145.33(13) 12_666 6 ?
Ca1 Sb2B Ca1 81.33(9) 12_666 6 ?
Sb1 Sb2B Ca1 61.00(10) . . ?
Ca5 Sb2B Ca1 91.11(14) . . ?
Ca6 Sb2B Ca1 146.38(6) 11_666 . ?
Ca2 Sb2B Ca1 128.08(13) 6 . ?
Ca2 Sb2B Ca1 68.02(6) 12_666 . ?
Ca1 Sb2B Ca1 83.74(8) 12_666 . ?
Ca1 Sb2B Ca1 126.91(15) 6 . ?
Sb1 Sb2B Ca1 61.00(10) . 16 ?
Ca5 Sb2B Ca1 91.11(14) . 16 ?
Ca6 Sb2B Ca1 146.38(6) 11_666 16 ?
Ca2 Sb2B Ca1 68.02(6) 6 16 ?
Ca2 Sb2B Ca1 128.07(13) 12_666 16 ?
Ca1 Sb2B Ca1 126.91(15) 12_666 16 ?
Ca1 Sb2B Ca1 83.74(8) 6 16 ?
Ca1 Sb2B Ca1 65.97(11) . 16 ?
Sb3B Sb3A Ca4 9.1(7) . . ?
Sb3B Sb3A Ca3 93.6(7) . 9_565 ?
Ca4 Sb3A Ca3 84.5(3) . 9_565 ?
Sb3B Sb3A Ca2 144.12(9) . 4_454 ?
Ca4 Sb3A Ca2 142.31(10) . 4_454 ?
Ca3 Sb3A Ca2 83.92(11) 9_565 4_454 ?
Sb3B Sb3A Ca2 144.12(9) . 11_566 ?
Ca4 Sb3A Ca2 142.31(10) . 11_566 ?
Ca3 Sb3A Ca2 83.92(11) 9_565 11_566 ?
Ca2 Sb3A Ca2 71.40(11) 4_454 11_566 ?
Sb3B Sb3A Ca2 87.5(6) . 12_666 ?
Ca4 Sb3A Ca2 95.0(3) . 12_666 ?
Ca3 Sb3A Ca2 145.73(5) 9_565 12_666 ?
Ca2 Sb3A Ca2 114.14(14) 4_454 12_666 ?
Ca2 Sb3A Ca2 75.63(8) 11_566 12_666 ?
Sb3B Sb3A Ca2 87.5(6) . 3_554 ?
Ca4 Sb3A Ca2 95.0(3) . 3_554 ?
Ca3 Sb3A Ca2 145.73(5) 9_565 3_554 ?
Ca2 Sb3A Ca2 75.63(8) 4_454 3_554 ?
Ca2 Sb3A Ca2 114.14(14) 11_566 3_554 ?
Ca2 Sb3A Ca2 68.53(10) 12_666 3_554 ?
Sb3B Sb3A Zn1 27.3(6) . . ?
Ca4 Sb3A Zn1 18.2(3) . . ?
Ca3 Sb3A Zn1 66.27(11) 9_565 . ?
Ca2 Sb3A Zn1 133.99(11) 4_454 . ?
Ca2 Sb3A Zn1 133.99(11) 11_566 . ?
Ca2 Sb3A Zn1 109.91(13) 12_666 . ?
Ca2 Sb3A Zn1 109.91(13) 3_554 . ?
Sb3B Sb3A Ca1 75.30(19) . . ?
Ca4 Sb3A Ca1 73.07(8) . . ?
Ca3 Sb3A Ca1 76.06(8) 9_565 . ?
Ca2 Sb3A Ca1 137.35(12) 4_454 . ?
Ca2 Sb3A Ca1 69.35(5) 11_566 . ?
Ca2 Sb3A Ca1 71.12(5) 12_666 . ?
Ca2 Sb3A Ca1 136.59(12) 3_554 . ?
Zn1 Sb3A Ca1 69.90(7) . . ?
Sb3B Sb3A Ca1 75.30(19) . 10 ?
Ca4 Sb3A Ca1 73.07(8) . 10 ?
Ca3 Sb3A Ca1 76.06(8) 9_565 10 ?
Ca2 Sb3A Ca1 69.35(5) 4_454 10 ?
Ca2 Sb3A Ca1 137.35(12) 11_566 10 ?
Ca2 Sb3A Ca1 136.59(12) 12_666 10 ?
Ca2 Sb3A Ca1 71.12(5) 3_554 10 ?
Zn1 Sb3A Ca1 69.90(7) . 10 ?
Ca1 Sb3A Ca1 137.63(14) . 10 ?
Sb3B Sb3A Ca5 32.4(6) . . ?
Ca4 Sb3A Ca5 41.5(3) . . ?
Ca3 Sb3A Ca5 125.98(17) 9_565 . ?
Ca2 Sb3A Ca5 135.54(11) 4_454 . ?
Ca2 Sb3A Ca5 135.54(11) 11_566 . ?
Ca2 Sb3A Ca5 61.42(10) 12_666 . ?
Ca2 Sb3A Ca5 61.42(10) 3_554 . ?
Zn1 Sb3A Ca5 59.71(13) . . ?
Ca1 Sb3A Ca5 85.61(8) . . ?
Ca1 Sb3A Ca5 85.61(8) 10 . ?
Sb3A Sb3B Ca4 169.0(8) . . ?
Sb3A Sb3B Zn1 147.7(7) . . ?
Ca4 Sb3B Zn1 21.3(3) . . ?
Sb3A Sb3B Ca3 76.9(7) . 9_565 ?
Ca4 Sb3B Ca3 92.1(3) . 9_565 ?
Zn1 Sb3B Ca3 70.86(9) . 9_565 ?
Sb3A Sb3B Ca2 83.2(6) . 12_666 ?
Ca4 Sb3B Ca2 105.8(3) . 12_666 ?
Zn1 Sb3B Ca2 122.50(11) . 12_666 ?
Ca3 Sb3B Ca2 140.55(6) 9_565 12_666 ?
Sb3A Sb3B Ca2 83.2(6) . 3_554 ?
Ca4 Sb3B Ca2 105.8(3) . 3_554 ?
Zn1 Sb3B Ca2 122.50(11) . 3_554 ?
Ca3 Sb3B Ca2 140.55(6) 9_565 3_554 ?
Ca2 Sb3B Ca2 68.07(6) 12_666 3_554 ?
Sb3A Sb3B Ca5 142.7(7) . . ?
Ca4 Sb3B Ca5 48.3(4) . . ?
Zn1 Sb3B Ca5 69.56(14) . . ?
Ca3 Sb3B Ca5 140.42(14) 9_565 . ?
Ca2 Sb3B Ca5 66.20(9) 12_666 . ?
Ca2 Sb3B Ca5 66.20(9) 3_554 . ?
Sb3A Sb3B Ca1 96.25(19) . . ?
Ca4 Sb3B Ca1 80.95(8) . . ?
Zn1 Sb3B Ca1 76.51(5) . . ?
Ca3 Sb3B Ca1 76.54(4) 9_565 . ?
Ca2 Sb3B Ca1 72.15(4) 12_666 . ?
Ca2 Sb3B Ca1 140.00(6) 3_554 . ?
Ca5 Sb3B Ca1 94.22(6) . . ?
Sb3A Sb3B Ca1 96.25(19) . 10 ?
Ca4 Sb3B Ca1 80.95(8) . 10 ?
Zn1 Sb3B Ca1 76.51(5) . 10 ?
Ca3 Sb3B Ca1 76.54(4) 9_565 10 ?
Ca2 Sb3B Ca1 140.00(6) 12_666 10 ?
Ca2 Sb3B Ca1 72.15(4) 3_554 10 ?
Ca5 Sb3B Ca1 94.22(6) . 10 ?
Ca1 Sb3B Ca1 146.76(8) . 10 ?
Sb3A Sb3B Ca2 30.94(7) . 4_454 ?
Ca4 Sb3B Ca2 146.38(13) . 4_454 ?
Zn1 Sb3B Ca2 134.39(7) . 4_454 ?
Ca3 Sb3B Ca2 76.01(7) 9_565 4_454 ?
Ca2 Sb3B Ca2 103.01(7) 12_666 4_454 ?
Ca2 Sb3B Ca2 69.64(6) 3_554 4_454 ?
Ca5 Sb3B Ca2 135.36(8) . 4_454 ?
Ca1 Sb3B Ca2 124.83(8) . 4_454 ?
Ca1 Sb3B Ca2 65.80(4) 10 4_454 ?
Sb3A Sb3B Ca2 30.94(7) . 11_566 ?
Ca4 Sb3B Ca2 146.38(13) . 11_566 ?
Zn1 Sb3B Ca2 134.39(7) . 11_566 ?
Ca3 Sb3B Ca2 76.01(7) 9_565 11_566 ?
Ca2 Sb3B Ca2 69.64(6) 12_666 11_566 ?
Ca2 Sb3B Ca2 103.01(8) 3_554 11_566 ?
Ca5 Sb3B Ca2 135.36(8) . 11_566 ?
Ca1 Sb3B Ca2 65.80(4) . 11_566 ?
Ca1 Sb3B Ca2 124.83(8) 10 11_566 ?
Ca2 Sb3B Ca2 61.58(7) 4_454 11_566 ?
Ca6 Sb4 Ca6 100.24(8) 11_666 3_554 ?
Ca6 Sb4 Ca3 129.88(4) 11_666 . ?
Ca6 Sb4 Ca3 129.88(4) 3_554 . ?
Ca6 Sb4 Ca2 124.91(3) 11_666 3_554 ?
Ca6 Sb4 Ca2 75.63(3) 3_554 3_554 ?
Ca3 Sb4 Ca2 75.36(3) . 3_554 ?
Ca6 Sb4 Ca2 75.63(3) 11_666 5 ?
Ca6 Sb4 Ca2 124.91(3) 3_554 5 ?
Ca3 Sb4 Ca2 75.36(3) . 5 ?
Ca2 Sb4 Ca2 150.72(6) 3_554 5 ?
Ca6 Sb4 Ca2 75.64(3) 11_666 12_666 ?
Ca6 Sb4 Ca2 124.91(3) 3_554 12_666 ?
Ca3 Sb4 Ca2 75.36(3) . 12_666 ?
Ca2 Sb4 Ca2 64.62(5) 3_554 12_666 ?
Ca2 Sb4 Ca2 107.51(5) 5 12_666 ?
Ca6 Sb4 Ca2 124.91(3) 11_666 14_665 ?
Ca6 Sb4 Ca2 75.64(3) 3_554 14_665 ?
Ca3 Sb4 Ca2 75.36(3) . 14_665 ?
Ca2 Sb4 Ca2 107.51(5) 3_554 14_665 ?
Ca2 Sb4 Ca2 64.62(5) 5 14_665 ?
Ca2 Sb4 Ca2 150.72(6) 12_666 14_665 ?
Ca6 Sb4 Ca5 69.30(4) 11_666 9_665 ?
Ca6 Sb4 Ca5 69.30(4) 3_554 9_665 ?
Ca3 Sb4 Ca5 123.45(6) . 9_665 ?
Ca2 Sb4 Ca5 144.31(4) 3_554 9_665 ?
Ca2 Sb4 Ca5 57.75(5) 5 9_665 ?
Ca2 Sb4 Ca5 144.31(4) 12_666 9_665 ?
Ca2 Sb4 Ca5 57.75(5) 14_665 9_665 ?
Ca6 Sb4 Ca5 69.30(4) 11_666 . ?
Ca6 Sb4 Ca5 69.30(4) 3_554 . ?
Ca3 Sb4 Ca5 123.45(6) . . ?
Ca2 Sb4 Ca5 57.75(5) 3_554 . ?
Ca2 Sb4 Ca5 144.31(4) 5 . ?
Ca2 Sb4 Ca5 57.75(5) 12_666 . ?
Ca2 Sb4 Ca5 144.31(4) 14_665 . ?
Ca5 Sb4 Ca5 113.09(12) 9_665 . ?
Zn1 Sb5 Zn1 77.60(12) 9 . ?
Zn1 Sb5 Ca1 134.53(4) 9 16 ?
Zn1 Sb5 Ca1 80.14(5) . 16 ?
Zn1 Sb5 Ca1 80.14(5) 9 15 ?
Zn1 Sb5 Ca1 134.53(4) . 15 ?
Ca1 Sb5 Ca1 140.24(6) 16 15 ?
Zn1 Sb5 Ca1 80.14(5) 9 2 ?
Zn1 Sb5 Ca1 134.53(4) . 2 ?
Ca1 Sb5 Ca1 88.25(6) 16 2 ?
Ca1 Sb5 Ca1 78.42(6) 15 2 ?
Zn1 Sb5 Ca1 134.53(4) 9 . ?
Zn1 Sb5 Ca1 80.14(5) . . ?
Ca1 Sb5 Ca1 78.42(6) 16 . ?
Ca1 Sb5 Ca1 88.25(6) 15 . ?
Ca1 Sb5 Ca1 140.24(6) 2 . ?
Zn1 Sb5 Ca4 90.52(19) 9 . ?
Zn1 Sb5 Ca4 12.92(13) . . ?
Ca1 Sb5 Ca4 70.37(11) 16 . ?
Ca1 Sb5 Ca4 139.22(5) 15 . ?
Ca1 Sb5 Ca4 139.22(5) 2 . ?
Ca1 Sb5 Ca4 70.37(11) . . ?
Zn1 Sb5 Ca4 12.92(13) 9 9 ?
Zn1 Sb5 Ca4 90.52(19) . 9 ?
Ca1 Sb5 Ca4 139.22(5) 16 9 ?
Ca1 Sb5 Ca4 70.37(11) 15 9 ?
Ca1 Sb5 Ca4 70.37(11) 2 9 ?
Ca1 Sb5 Ca4 139.22(5) . 9 ?
Ca4 Sb5 Ca4 103.4(3) . 9 ?
Zn1 Sb5 Ca3 62.32(3) 9 1_545 ?
Zn1 Sb5 Ca3 62.32(3) . 1_545 ?
Ca1 Sb5 Ca3 72.25(3) 16 1_545 ?
Ca1 Sb5 Ca3 135.26(3) 15 1_545 ?
Ca1 Sb5 Ca3 72.25(3) 2 1_545 ?
Ca1 Sb5 Ca3 135.26(3) . 1_545 ?
Ca4 Sb5 Ca3 68.33(8) . 1_545 ?
Ca4 Sb5 Ca3 68.33(8) 9 1_545 ?
Zn1 Sb5 Ca3 62.32(3) 9 9_565 ?
Zn1 Sb5 Ca3 62.32(3) . 9_565 ?
Ca1 Sb5 Ca3 135.26(3) 16 9_565 ?
Ca1 Sb5 Ca3 72.25(3) 15 9_565 ?
Ca1 Sb5 Ca3 135.26(3) 2 9_565 ?
Ca1 Sb5 Ca3 72.25(3) . 9_565 ?
Ca4 Sb5 Ca3 68.33(8) . 9_565 ?
Ca4 Sb5 Ca3 68.33(8) 9 9_565 ?
Ca3 Sb5 Ca3 106.83(6) 1_545 9_565 ?
Ca1 Sb6 Ca1 96.609(17) . 12_666 ?
Ca1 Sb6 Ca1 96.609(17) . 11_566 ?
Ca1 Sb6 Ca1 140.34(5) 12_666 11_566 ?
Ca1 Sb6 Ca1 140.34(5) . 2_565 ?
Ca1 Sb6 Ca1 96.609(16) 12_666 2_565 ?
Ca1 Sb6 Ca1 96.609(17) 11_566 2_565 ?
Ca1 Sb6 Ca2 72.74(4) . 11_566 ?
Ca1 Sb6 Ca2 147.03(4) 12_666 11_566 ?
Ca1 Sb6 Ca2 72.60(4) 11_566 11_566 ?
Ca1 Sb6 Ca2 75.93(4) 2_565 11_566 ?
Ca1 Sb6 Ca2 147.03(4) . 2_565 ?
Ca1 Sb6 Ca2 75.93(4) 12_666 2_565 ?
Ca1 Sb6 Ca2 72.74(4) 11_566 2_565 ?
Ca1 Sb6 Ca2 72.60(4) 2_565 2_565 ?
Ca2 Sb6 Ca2 129.29(3) 11_566 2_565 ?
Ca1 Sb6 Ca2 75.93(4) . 12_666 ?
Ca1 Sb6 Ca2 72.60(4) 12_666 12_666 ?
Ca1 Sb6 Ca2 147.03(4) 11_566 12_666 ?
Ca1 Sb6 Ca2 72.74(4) 2_565 12_666 ?
Ca2 Sb6 Ca2 74.54(5) 11_566 12_666 ?
Ca2 Sb6 Ca2 129.29(3) 2_565 12_666 ?
Ca1 Sb6 Ca2 72.60(4) . . ?
Ca1 Sb6 Ca2 72.74(4) 12_666 . ?
Ca1 Sb6 Ca2 75.93(4) 11_566 . ?
Ca1 Sb6 Ca2 147.03(4) 2_565 . ?
Ca2 Sb6 Ca2 129.29(3) 11_566 . ?
Ca2 Sb6 Ca2 74.54(5) 2_565 . ?
Ca2 Sb6 Ca2 129.29(3) 12_666 . ?
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
Ca1 Sb6 3.1442(15) . ?
Ca1 Sb5 3.1518(15) . ?
Ca1 Sb2B 3.367(3) 11_566 ?
Ca1 Sb1 3.3808(16) . ?
Ca1 Sb3B 3.3862(16) . ?
Ca1 Sb1 3.4335(17) 11_566 ?
Ca1 Sb3A 3.480(2) . ?
Ca1 Sb2A 3.530(10) . ?
Ca1 Sb2A 3.608(6) 11_566 ?
Ca1 Sb2B 3.660(5) . ?
Ca1 Ca2 3.736(2) . ?
Ca1 Ca2 3.742(2) 11_566 ?
Ca2 Sb3A 3.071(4) 3 ?
Ca2 Sb1 3.1108(15) . ?
Ca2 Sb6 3.1662(15) . ?
Ca2 Sb3A 3.182(4) 11_566 ?
Ca2 Sb2A 3.190(4) 11_566 ?
Ca2 Sb3B 3.201(2) 11_566 ?
Ca2 Sb2B 3.254(2) 11_566 ?
Ca2 Sb4 3.3523(15) 11_566 ?
Ca2 Ca5 3.4972(18) 11_566 ?
Ca2 Sb3B 3.500(3) 3 ?
Ca2 Ca2 3.583(3) 10_556 ?
Ca3 Sb3A 3.031(4) 9_565 ?
Ca3 Sb3A 3.031(4) 7_565 ?
Ca3 Sb3B 3.107(2) 7_565 ?
Ca3 Sb3B 3.107(2) 9_565 ?
Ca3 Sb4 3.323(3) . ?
Ca3 Zn1 3.409(3) 9_565 ?
Ca3 Zn1 3.409(3) 1_565 ?
Ca3 Sb1 3.5563(16) 12_666 ?
Ca3 Sb1 3.5563(16) 3_554 ?
Ca3 Sb5 3.646(2) 9_565 ?
Ca3 Sb5 3.646(2) 1_565 ?
Ca3 Ca4 4.019(10) 9_565 ?
Ca4 Zn1 1.006(13) . ?
Ca4 Ca5 2.411(16) . ?
Ca4 Sb3B 2.438(3) 7 ?
Ca4 Sb3B 2.438(3) . ?
Ca4 Sb3A 2.944(4) 7 ?
Ca4 Sb3A 2.944(4) . ?
Ca4 Sb5 3.508(12) . ?
Ca4 Sb5 3.508(12) 9 ?
Ca4 Sb2A 3.657(12) 10 ?
Ca4 Sb2A 3.657(12) . ?
Ca4 Ca1 3.848(3) 10 ?
Ca4 Ca1 3.848(3) 7 ?
Ca5 Sb2A 2.825(8) 10 ?
Ca5 Sb2A 2.825(8) . ?
Ca5 Sb2B 3.080(4) 10 ?
Ca5 Sb2B 3.080(4) . ?
Ca5 Sb3B 3.202(5) 7 ?
Ca5 Sb3B 3.202(5) . ?
Ca5 Zn1 3.417(8) . ?
Ca5 Ca2 3.4972(18) 6 ?
Ca5 Ca2 3.4972(18) 12_666 ?
Ca5 Ca2 3.4972(18) 3_554 ?
Ca5 Ca2 3.4972(18) 13_665 ?
Ca6 Sb2B 3.153(6) 12_656 ?
Ca6 Sb2B 3.153(6) 11_566 ?
Ca6 Sb4 3.298(3) 11_566 ?
Ca6 Sb4 3.298(3) 3_545 ?
Ca6 Sb2A 3.300(12) 12_656 ?
Ca6 Sb2A 3.300(12) 11_566 ?
Ca6 Sb1 3.7810(9) 2 ?
Ca6 Sb1 3.7811(9) . ?
Ca6 Ca2 4.0778(17) 16 ?
Ca6 Ca2 4.0778(17) 15 ?
Ca6 Ca2 4.0778(16) 2 ?
Zn1 Sb3B 2.753(3) 7 ?
Zn1 Sb3B 2.753(3) . ?
Zn1 Sb5 2.788(2) . ?
Zn1 Sb5 2.788(2) 9 ?
Zn1 Sb3A 3.200(4) 7 ?
Zn1 Sb3A 3.200(4) . ?
Zn1 Ca3 3.409(3) 9_565 ?
Zn1 Ca3 3.409(3) 1_545 ?
Sb1 Sb2B 2.862(5) . ?
Sb1 Sb2A 2.995(11) . ?
Sb1 Ca2 3.1107(15) 16 ?
Sb1 Ca1 3.3808(16) 16 ?
Sb1 Ca1 3.4335(16) 12_666 ?
Sb1 Ca1 3.4335(17) 6 ?
Sb1 Ca3 3.5563(16) 11_566 ?
Sb2A Ca2 3.190(4) 6 ?
Sb2A Ca2 3.190(4) 12_666 ?
Sb2A Ca6 3.300(12) 11_666 ?
Sb2A Ca1 3.530(10) 16 ?
Sb2A Ca1 3.608(6) 12_666 ?
Sb2A Ca1 3.608(6) 6 ?
Sb2B Ca6 3.153(6) 11_666 ?
Sb2B Ca2 3.254(2) 6 ?
Sb2B Ca2 3.254(2) 12_666 ?
Sb2B Ca1 3.367(3) 12_666 ?
Sb2B Ca1 3.367(3) 6 ?
Sb2B Ca1 3.660(5) 16 ?
Sb3A Sb3B 0.514(3) . ?
Sb3A Ca3 3.031(4) 9_565 ?
Sb3A Ca2 3.071(4) 4_454 ?
Sb3A Ca2 3.071(4) 11_566 ?
Sb3A Ca2 3.182(4) 12_666 ?
Sb3A Ca2 3.182(4) 3_554 ?
Sb3A Ca1 3.480(2) 10 ?
Sb3B Ca3 3.107(2) 9_565 ?
Sb3B Ca2 3.202(2) 12_666 ?
Sb3B Ca2 3.202(2) 3_554 ?
Sb3B Ca1 3.3862(16) 10 ?
Sb3B Ca2 3.500(3) 4_454 ?
Sb3B Ca2 3.500(3) 11_566 ?
Sb4 Ca6 3.298(3) 11_666 ?
Sb4 Ca6 3.298(3) 3_554 ?
Sb4 Ca2 3.3523(15) 3_554 ?
Sb4 Ca2 3.3523(15) 5 ?
Sb4 Ca2 3.3523(15) 12_666 ?
Sb4 Ca2 3.3523(15) 14_665 ?
Sb4 Ca5 3.836(6) 9_665 ?
Sb5 Zn1 2.788(2) 9 ?
Sb5 Ca1 3.1517(16) 16 ?
Sb5 Ca1 3.1517(16) 15 ?
Sb5 Ca1 3.1517(15) 2 ?
Sb5 Ca4 3.508(12) 9 ?
Sb5 Ca3 3.646(2) 1_545 ?
Sb5 Ca3 3.646(2) 9_565 ?
Sb6 Ca1 3.1442(16) 12_666 ?
Sb6 Ca1 3.1442(16) 11_566 ?
Sb6 Ca1 3.1442(15) 2_565 ?
Sb6 Ca2 3.1662(15) 11_566 ?
Sb6 Ca2 3.1662(15) 2_565 ?
Sb6 Ca2 3.1662(15) 12_666 ?
