#------------------------------------------------------------------------------
#$Date: 2021-04-07 01:29:37 +0300 (Wed, 07 Apr 2021) $
#$Revision: 263919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003910.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_4003910
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            'Ca10.91 Sb9 Zn0.56'
_chemical_formula_weight         1569.89
_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                   11.877(4)
_cell_length_b                   11.877
_cell_length_c                   17.239(6)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      4.73
_cell_volume                     2431.8(12)
_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  0.1361
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11255
_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         26.496
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.658
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.288
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0449
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                993
_reflns_number_total             1398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c04940_si_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2431.7(18)
_cod_database_code               4003910
_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   0.600
_shelx_estimated_absorpt_t_max   0.680
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 0.01105(19) 0.2506(2) 0.18821(12) 0.0175(5) Uani 1 1 d . . . . .
Ca2 Ca 0.01483(19) 0.33787(19) 0.39612(12) 0.0158(5) Uani 1 1 d . . . . .
Ca3 Ca 0.1755(3) 0.8245(3) 0.0000 0.0172(11) Uani 1 4 d S T P . .
Ca4 Ca 0.1660(8) 0.1660(8) 0.0000 0.026(3) Uani 0.438(5) 4 d S T P . .
Ca5 Ca 0.3057(6) 0.3057(6) 0.0000 0.020(3) Uani 0.475(15) 4 d S T P . .
Ca6 Ca 0.0000 0.0000 0.3543(3) 0.0246(12) Uani 1 4 d S T P . .
Zn1 Zn 0.1019(3) 0.1019(3) 0.0000 0.0176(13) Uani 0.562(5) 4 d S T P . .
Sb1 Sb 0.22283(7) 0.22283(7) 0.31861(5) 0.0160(3) Uani 1 2 d S T P . .
Sb2A Sb 0.3055(12) 0.3055(12) 0.1635(6) 0.0156(12) Uani 0.438(5) 2 d S T P . .
Sb2B Sb 0.3148(9) 0.3148(9) 0.1797(5) 0.0156(12) Uani 0.562(5) 2 d S T P . .
Sb3A Sb 0.0078(5) 0.3577(5) 0.0000 0.0124(6) Uani 0.438(5) 2 d S T P . .
Sb3B Sb 0.0379(4) 0.3248(4) 0.0000 0.0124(6) Uani 0.562(5) 2 d S T P . .
Sb4 Sb 0.37324(9) 0.62676(9) 0.0000 0.0208(4) Uani 1 4 d S T P . .
Sb5 Sb 0.0000 0.0000 0.12640(8) 0.0164(4) Uani 1 4 d S T P . .
Sb6 Sb 0.0000 0.5000 0.2500 0.0124(3) 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 175.23(8) . . ?
Sb6 Ca1 Sb2B 87.66(17) . 11_566 ?
Sb5 Ca1 Sb2B 88.96(17) . 11_566 ?
Sb6 Ca1 Sb3B 94.79(9) . . ?
Sb5 Ca1 Sb3B 85.75(9) . . ?
Sb2B Ca1 Sb3B 141.2(2) 11_566 . ?
Sb6 Ca1 Sb1 84.16(5) . . ?
Sb5 Ca1 Sb1 99.35(6) . . ?
Sb2B Ca1 Sb1 92.5(2) 11_566 . ?
Sb3B Ca1 Sb1 126.34(10) . . ?
Sb6 Ca1 Sb1 83.34(6) . 11_566 ?
Sb5 Ca1 Sb1 91.91(6) . 11_566 ?
Sb2B Ca1 Sb1 49.6(2) 11_566 11_566 ?
Sb3B Ca1 Sb1 92.13(9) . 11_566 ?
Sb1 Ca1 Sb1 140.36(7) . 11_566 ?
Sb6 Ca1 Sb3A 88.36(10) . . ?
Sb5 Ca1 Sb3A 91.67(10) . . ?
Sb2B Ca1 Sb3A 135.2(3) 11_566 . ?
Sb3B Ca1 Sb3A 8.65(7) . . ?
Sb1 Ca1 Sb3A 131.39(12) . . ?
Sb1 Ca1 Sb3A 85.63(10) 11_566 . ?
Sb6 Ca1 Sb2A 84.83(18) . . ?
Sb5 Ca1 Sb2A 99.88(18) . . ?
Sb2B Ca1 Sb2A 143.3(4) 11_566 . ?
Sb3B Ca1 Sb2A 75.3(2) . . ?
Sb1 Ca1 Sb2A 51.12(19) . . ?
Sb1 Ca1 Sb2A 161.9(2) 11_566 . ?
Sb3A Ca1 Sb2A 80.4(2) . . ?
Sb6 Ca1 Sb2A 84.6(2) . 11_566 ?
Sb5 Ca1 Sb2A 92.1(2) . 11_566 ?
Sb2B Ca1 Sb2A 3.35(19) 11_566 11_566 ?
Sb3B Ca1 Sb2A 142.7(3) . 11_566 ?
Sb1 Ca1 Sb2A 90.8(3) . 11_566 ?
Sb1 Ca1 Sb2A 50.7(3) 11_566 11_566 ?
Sb3A Ca1 Sb2A 136.2(3) . 11_566 ?
Sb2A Ca1 Sb2A 141.32(17) . 11_566 ?
Sb6 Ca1 Sb2B 81.96(12) . . ?
Sb5 Ca1 Sb2B 102.79(13) . . ?
Sb2B Ca1 Sb2B 139.04(12) 11_566 . ?
Sb3B Ca1 Sb2B 79.38(15) . . ?
Sb1 Ca1 Sb2B 47.24(15) . . ?
Sb1 Ca1 Sb2B 162.30(16) 11_566 . ?
Sb3A Ca1 Sb2B 84.17(17) . . ?
Sb2A Ca1 Sb2B 4.8(3) . . ?
Sb2A Ca1 Sb2B 136.9(3) 11_566 . ?
Sb6 Ca1 Ca2 54.17(5) . . ?
Sb5 Ca1 Ca2 125.81(8) . . ?
Sb2B Ca1 Ca2 54.54(11) 11_566 . ?
Sb3B Ca1 Ca2 148.13(11) . . ?
Sb1 Ca1 Ca2 51.76(5) . . ?
Sb1 Ca1 Ca2 91.11(6) 11_566 . ?
Sb3A Ca1 Ca2 142.49(12) . . ?
Sb2A Ca1 Ca2 92.98(17) . . ?
Sb2A Ca1 Ca2 51.46(13) 11_566 . ?
Sb2B Ca1 Ca2 88.23(12) . . ?
Sb6 Ca1 Ca2 53.89(5) . 11_566 ?
Sb5 Ca1 Ca2 123.00(7) . 11_566 ?
Sb2B Ca1 Ca2 93.1(3) 11_566 11_566 ?
Sb3B Ca1 Ca2 59.09(8) . 11_566 ?
Sb1 Ca1 Ca2 137.35(8) . 11_566 ?
Sb1 Ca1 Ca2 51.22(5) 11_566 11_566 ?
Sb3A Ca1 Ca2 50.43(9) . 11_566 ?
Sb2A Ca1 Ca2 110.7(2) . 11_566 ?
Sb2A Ca1 Ca2 92.4(3) 11_566 11_566 ?
Sb2B Ca1 Ca2 111.53(16) . 11_566 ?
Ca2 Ca1 Ca2 99.93(8) . 11_566 ?
Sb3A Ca2 Sb1 98.39(12) 3 . ?
Sb3A Ca2 Sb3A 65.42(17) 3 11_566 ?
Sb1 Ca2 Sb3A 163.80(11) . 11_566 ?
Sb3A Ca2 Sb6 95.20(9) 3 . ?
Sb1 Ca2 Sb6 88.27(6) . . ?
Sb3A Ca2 Sb6 93.72(9) 11_566 . ?
Sb3A Ca2 Sb2A 156.6(3) 3 11_566 ?
Sb1 Ca2 Sb2A 104.2(3) . 11_566 ?
Sb3A Ca2 Sb2A 91.8(3) 11_566 11_566 ?
Sb6 Ca2 Sb2A 91.4(3) . 11_566 ?
Sb3A Ca2 Sb3B 73.95(14) 3 11_566 ?
Sb1 Ca2 Sb3B 170.95(9) . 11_566 ?
Sb3A Ca2 Sb3B 9.39(8) 11_566 11_566 ?
Sb6 Ca2 Sb3B 97.11(8) . 11_566 ?
Sb2A Ca2 Sb3B 83.0(3) 11_566 11_566 ?
Sb3A Ca2 Sb2B 162.0(2) 3 11_566 ?
Sb1 Ca2 Sb2B 99.3(2) . 11_566 ?
Sb3A Ca2 Sb2B 96.8(2) 11_566 11_566 ?
Sb6 Ca2 Sb2B 88.8(2) . 11_566 ?
Sb2A Ca2 Sb2B 5.5(3) 11_566 11_566 ?
Sb3B Ca2 Sb2B 88.1(2) 11_566 11_566 ?
Sb3A Ca2 Sb4 89.13(11) 3 11_566 ?
Sb1 Ca2 Sb4 65.68(5) . 11_566 ?
Sb3A Ca2 Sb4 111.33(9) 11_566 11_566 ?
Sb6 Ca2 Sb4 153.95(8) . 11_566 ?
Sb2A Ca2 Sb4 94.7(4) 11_566 11_566 ?
Sb3B Ca2 Sb4 108.75(8) 11_566 11_566 ?
Sb2B Ca2 Sb4 95.0(3) 11_566 11_566 ?
Sb3A Ca2 Ca5 111.62(9) 3 11_566 ?
Sb1 Ca2 Ca5 124.49(18) . 11_566 ?
Sb3A Ca2 Ca5 64.86(17) 11_566 11_566 ?
Sb6 Ca2 Ca5 131.37(15) . 11_566 ?
Sb2A Ca2 Ca5 49.56(19) 11_566 11_566 ?
Sb3B Ca2 Ca5 56.29(18) 11_566 11_566 ?
Sb2B Ca2 Ca5 54.42(13) 11_566 11_566 ?
Sb4 Ca2 Ca5 69.18(17) 11_566 11_566 ?
Sb3A Ca2 Sb3B 5.13(6) 3 3 ?
Sb1 Ca2 Sb3B 94.86(9) . 3 ?
Sb3A Ca2 Sb3B 69.04(11) 11_566 3 ?
Sb6 Ca2 Sb3B 91.39(7) . 3 ?
Sb2A Ca2 Sb3B 160.8(3) 11_566 3 ?
Sb3B Ca2 Sb3B 77.80(12) 11_566 3 ?
Sb2B Ca2 Sb3B 165.8(2) 11_566 3 ?
Sb4 Ca2 Sb3B 91.05(8) 11_566 3 ?
Ca5 Ca2 Sb3B 116.75(8) 11_566 3 ?
Sb3A Ca2 Ca2 54.64(7) 3 10_556 ?
Sb1 Ca2 Ca2 115.33(4) . 10_556 ?
Sb3A Ca2 Ca2 55.60(8) 11_566 10_556 ?
Sb6 Ca2 Ca2 142.49(4) . 10_556 ?
Sb2A Ca2 Ca2 108.83(19) 11_566 10_556 ?
Sb3B Ca2 Ca2 56.41(6) 11_566 10_556 ?
Sb2B Ca2 Ca2 113.62(13) 11_566 10_556 ?
Sb4 Ca2 Ca2 57.75(4) 11_566 10_556 ?
Ca5 Ca2 Ca2 59.27(4) 11_566 10_556 ?
Sb3B Ca2 Ca2 59.53(5) 3 10_556 ?
Sb3A Ca2 Ca1 137.98(9) 3 . ?
Sb1 Ca2 Ca1 58.47(5) . . ?
Sb3A Ca2 Ca1 134.11(10) 11_566 . ?
Sb6 Ca2 Ca1 53.54(5) . . ?
Sb2A Ca2 Ca1 62.10(18) 11_566 . ?
Sb3B Ca2 Ca1 130.52(9) 11_566 . ?
Sb2B Ca2 Ca1 56.77(12) 11_566 . ?
Sb4 Ca2 Ca1 108.06(7) 11_566 . ?
Ca5 Ca2 Ca1 110.32(7) 11_566 . ?
Sb3B Ca2 Ca1 132.86(8) 3 . ?
Ca2 Ca2 Ca1 163.86(5) 10_556 . ?
Sb3A Ca3 Sb3A 179.6(2) 9_565 7_565 ?
Sb3A Ca3 Sb3B 169.8(2) 9_565 7_565 ?
Sb3A Ca3 Sb3B 9.83(8) 7_565 7_565 ?
Sb3A Ca3 Sb3B 9.83(8) 9_565 9_565 ?
Sb3A Ca3 Sb3B 169.8(2) 7_565 9_565 ?
Sb3B Ca3 Sb3B 159.9(2) 7_565 9_565 ?
Sb3A Ca3 Sb4 90.20(13) 9_565 . ?
Sb3A Ca3 Sb4 90.20(13) 7_565 . ?
Sb3B Ca3 Sb4 100.03(12) 7_565 . ?
Sb3B Ca3 Sb4 100.03(12) 9_565 . ?
Sb3A Ca3 Zn1 59.67(12) 9_565 9_565 ?
Sb3A Ca3 Zn1 119.93(19) 7_565 9_565 ?
Sb3B Ca3 Zn1 110.11(18) 7_565 9_565 ?
Sb3B Ca3 Zn1 49.84(11) 9_565 9_565 ?
Sb4 Ca3 Zn1 149.87(9) . 9_565 ?
Sb3A Ca3 Zn1 119.93(19) 9_565 1_565 ?
Sb3A Ca3 Zn1 59.67(12) 7_565 1_565 ?
Sb3B Ca3 Zn1 49.84(11) 7_565 1_565 ?
Sb3B Ca3 Zn1 110.11(18) 9_565 1_565 ?
Sb4 Ca3 Zn1 149.87(10) . 1_565 ?
Zn1 Ca3 Zn1 60.27(19) 9_565 1_565 ?
Sb3A Ca3 Sb1 90.10(6) 9_565 12_666 ?
Sb3A Ca3 Sb1 90.10(6) 7_565 12_666 ?
Sb3B Ca3 Sb1 94.79(5) 7_565 12_666 ?
Sb3B Ca3 Sb1 94.79(5) 9_565 12_666 ?
Sb4 Ca3 Sb1 61.37(7) . 12_666 ?
Zn1 Ca3 Sb1 114.48(5) 9_565 12_666 ?
Zn1 Ca3 Sb1 114.48(5) 1_565 12_666 ?
Sb3A Ca3 Sb1 90.10(6) 9_565 3_554 ?
Sb3A Ca3 Sb1 90.10(6) 7_565 3_554 ?
Sb3B Ca3 Sb1 94.79(5) 7_565 3_554 ?
Sb3B Ca3 Sb1 94.79(5) 9_565 3_554 ?
Sb4 Ca3 Sb1 61.37(7) . 3_554 ?
Zn1 Ca3 Sb1 114.48(5) 9_565 3_554 ?
Zn1 Ca3 Sb1 114.48(5) 1_565 3_554 ?
Sb1 Ca3 Sb1 122.74(14) 12_666 3_554 ?
Sb3A Ca3 Sb5 89.84(10) 9_565 9_565 ?
Sb3A Ca3 Sb5 89.84(10) 7_565 9_565 ?
Sb3B Ca3 Sb5 81.95(10) 7_565 9_565 ?
Sb3B Ca3 Sb5 81.95(10) 9_565 9_565 ?
Sb4 Ca3 Sb5 143.53(5) . 9_565 ?
Zn1 Ca3 Sb5 45.93(7) 9_565 9_565 ?
Zn1 Ca3 Sb5 45.93(7) 1_565 9_565 ?
Sb1 Ca3 Sb5 155.10(11) 12_666 9_565 ?
Sb1 Ca3 Sb5 82.16(4) 3_554 9_565 ?
Sb3A Ca3 Sb5 89.84(10) 9_565 1_565 ?
Sb3A Ca3 Sb5 89.84(10) 7_565 1_565 ?
Sb3B Ca3 Sb5 81.95(10) 7_565 1_565 ?
Sb3B Ca3 Sb5 81.95(10) 9_565 1_565 ?
Sb4 Ca3 Sb5 143.53(5) . 1_565 ?
Zn1 Ca3 Sb5 45.93(7) 9_565 1_565 ?
Zn1 Ca3 Sb5 45.93(7) 1_565 1_565 ?
Sb1 Ca3 Sb5 82.16(4) 12_666 1_565 ?
Sb1 Ca3 Sb5 155.10(11) 3_554 1_565 ?
Sb5 Ca3 Sb5 72.93(10) 9_565 1_565 ?
Sb3A Ca3 Ca1 56.89(4) 9_565 9_565 ?
Sb3A Ca3 Ca1 123.00(5) 7_565 9_565 ?
Sb3B Ca3 Ca1 119.78(7) 7_565 9_565 ?
Sb3B Ca3 Ca1 54.72(4) 9_565 9_565 ?
Sb4 Ca3 Ca1 103.44(7) . 9_565 ?
Zn1 Ca3 Ca1 61.65(6) 9_565 9_565 ?
Zn1 Ca3 Ca1 94.18(10) 1_565 9_565 ?
Sb1 Ca3 Ca1 144.90(6) 12_666 9_565 ?
Sb1 Ca3 Ca1 53.46(4) 3_554 9_565 ?
Sb5 Ca3 Ca1 48.28(5) 9_565 9_565 ?
Sb5 Ca3 Ca1 106.96(11) 1_565 9_565 ?
Zn1 Ca4 Ca5 180.0(10) . . ?
Zn1 Ca4 Sb3B 96.1(4) . . ?
Ca5 Ca4 Sb3B 83.9(4) . . ?
Zn1 Ca4 Sb3B 96.1(4) . 7 ?
Ca5 Ca4 Sb3B 83.9(4) . 7 ?
Sb3B Ca4 Sb3B 167.7(7) . 7 ?
Zn1 Ca4 Sb3A 95.5(3) . 7 ?
Ca5 Ca4 Sb3A 84.5(3) . 7 ?
Sb3B Ca4 Sb3A 168.4(6) . 7 ?
Sb3B Ca4 Sb3A 0.6(2) 7 7 ?
Zn1 Ca4 Sb3A 95.5(3) . . ?
Ca5 Ca4 Sb3A 84.5(3) . . ?
Sb3B Ca4 Sb3A 0.6(2) . . ?
Sb3B Ca4 Sb3A 168.4(6) 7 . ?
Sb3A Ca4 Sb3A 169.0(6) 7 . ?
Zn1 Ca4 Sb5 38.02(14) . . ?
Ca5 Ca4 Sb5 141.98(14) . . ?
Sb3B Ca4 Sb5 94.8(3) . . ?
Sb3B Ca4 Sb5 94.8(3) 7 . ?
Sb3A Ca4 Sb5 94.3(2) 7 . ?
Sb3A Ca4 Sb5 94.3(2) . . ?
Zn1 Ca4 Sb5 38.02(14) . 9 ?
Ca5 Ca4 Sb5 141.98(14) . 9 ?
Sb3B Ca4 Sb5 94.8(3) . 9 ?
Sb3B Ca4 Sb5 94.8(3) 7 9 ?
Sb3A Ca4 Sb5 94.3(2) 7 9 ?
Sb3A Ca4 Sb5 94.3(2) . 9 ?
Sb5 Ca4 Sb5 76.0(3) . 9 ?
Zn1 Ca4 Sb2A 129.8(4) . 10 ?
Ca5 Ca4 Sb2A 50.2(4) . 10 ?
Sb3B Ca4 Sb2A 86.1(2) . 10 ?
Sb3B Ca4 Sb2A 86.1(2) 7 10 ?
Sb3A Ca4 Sb2A 86.5(2) 7 10 ?
Sb3A Ca4 Sb2A 86.5(2) . 10 ?
Sb5 Ca4 Sb2A 167.8(4) . 10 ?
Sb5 Ca4 Sb2A 91.7(3) 9 10 ?
Zn1 Ca4 Sb2A 129.8(4) . . ?
Ca5 Ca4 Sb2A 50.2(4) . . ?
Sb3B Ca4 Sb2A 86.1(2) . . ?
Sb3B Ca4 Sb2A 86.1(2) 7 . ?
Sb3A Ca4 Sb2A 86.5(2) 7 . ?
Sb3A Ca4 Sb2A 86.5(2) . . ?
Sb5 Ca4 Sb2A 91.7(3) . . ?
Sb5 Ca4 Sb2A 167.8(4) 9 . ?
Sb2A Ca4 Sb2A 100.5(7) 10 . ?
Zn1 Ca4 Ca1 81.2(2) . . ?
Ca5 Ca4 Ca1 98.8(2) . . ?
Sb3B Ca4 Ca1 59.90(6) . . ?
Sb3B Ca4 Ca1 122.29(5) 7 . ?
Sb3A Ca4 Ca1 122.21(5) 7 . ?
Sb3A Ca4 Ca1 59.74(5) . . ?
Sb5 Ca4 Ca1 50.39(9) . . ?
Sb5 Ca4 Ca1 113.4(3) 9 . ?
Sb2A Ca4 Ca1 138.0(3) 10 . ?
Sb2A Ca4 Ca1 56.8(3) . . ?
Zn1 Ca4 Ca1 81.2(2) . 10 ?
Ca5 Ca4 Ca1 98.8(2) . 10 ?
Sb3B Ca4 Ca1 59.90(6) . 10 ?
Sb3B Ca4 Ca1 122.29(5) 7 10 ?
Sb3A Ca4 Ca1 122.21(5) 7 10 ?
Sb3A Ca4 Ca1 59.74(5) . 10 ?
Sb5 Ca4 Ca1 113.4(3) . 10 ?
Sb5 Ca4 Ca1 50.39(9) 9 10 ?
Sb2A Ca4 Ca1 56.8(3) 10 10 ?
Sb2A Ca4 Ca1 138.0(3) . 10 ?
Ca1 Ca4 Ca1 114.26(12) . 10 ?
Ca4 Ca5 Sb2A 90.0(5) . . ?
Ca4 Ca5 Sb2A 90.0(5) . 10 ?
Sb2A Ca5 Sb2A 179.9(11) . 10 ?
Ca4 Ca5 Sb2B 92.8(4) . . ?
Sb2A Ca5 Sb2B 2.9(7) . . ?
Sb2A Ca5 Sb2B 177.2(5) 10 . ?
Ca4 Ca5 Sb2B 92.8(4) . 10 ?
Sb2A Ca5 Sb2B 177.2(5) . 10 ?
Sb2A Ca5 Sb2B 2.9(7) 10 10 ?
Sb2B Ca5 Sb2B 174.4(7) . 10 ?
Ca4 Ca5 Sb3B 49.09(17) . . ?
Sb2A Ca5 Sb3B 90.0(3) . . ?
Sb2A Ca5 Sb3B 90.0(3) 10 . ?
Sb2B Ca5 Sb3B 91.8(2) . . ?
Sb2B Ca5 Sb3B 91.8(2) 10 . ?
Ca4 Ca5 Sb3B 49.09(17) . 7 ?
Sb2A Ca5 Sb3B 90.0(3) . 7 ?
Sb2A Ca5 Sb3B 90.0(3) 10 7 ?
Sb2B Ca5 Sb3B 91.8(2) . 7 ?
Sb2B Ca5 Sb3B 91.8(2) 10 7 ?
Sb3B Ca5 Sb3B 98.2(3) . 7 ?
Ca4 Ca5 Zn1 0.0(4) . . ?
Sb2A Ca5 Zn1 90.0(5) . . ?
Sb2A Ca5 Zn1 90.0(5) 10 . ?
Sb2B Ca5 Zn1 92.8(4) . . ?
Sb2B Ca5 Zn1 92.8(4) 10 . ?
Sb3B Ca5 Zn1 49.09(17) . . ?
Sb3B Ca5 Zn1 49.09(17) 7 . ?
Ca4 Ca5 Ca2 99.04(18) . 12_666 ?
Sb2A Ca5 Ca2 59.28(9) . 12_666 ?
Sb2A Ca5 Ca2 120.74(10) 10 12_666 ?
Sb2B Ca5 Ca2 58.80(6) . 12_666 ?
Sb2B Ca5 Ca2 120.17(10) 10 12_666 ?
Sb3B Ca5 Ca2 57.60(8) . 12_666 ?
Sb3B Ca5 Ca2 137.9(2) 7 12_666 ?
Zn1 Ca5 Ca2 99.04(18) . 12_666 ?
Ca4 Ca5 Ca2 99.04(18) . 6 ?
Sb2A Ca5 Ca2 59.28(9) . 6 ?
Sb2A Ca5 Ca2 120.74(10) 10 6 ?
Sb2B Ca5 Ca2 58.80(6) . 6 ?
Sb2B Ca5 Ca2 120.17(10) 10 6 ?
Sb3B Ca5 Ca2 137.9(2) . 6 ?
Sb3B Ca5 Ca2 57.60(8) 7 6 ?
Zn1 Ca5 Ca2 99.04(18) . 6 ?
Ca2 Ca5 Ca2 115.37(11) 12_666 6 ?
Ca4 Ca5 Ca2 99.04(18) . 3_554 ?
Sb2A Ca5 Ca2 120.74(10) . 3_554 ?
Sb2A Ca5 Ca2 59.28(9) 10 3_554 ?
Sb2B Ca5 Ca2 120.17(10) . 3_554 ?
Sb2B Ca5 Ca2 58.80(6) 10 3_554 ?
Sb3B Ca5 Ca2 57.60(8) . 3_554 ?
Sb3B Ca5 Ca2 137.9(2) 7 3_554 ?
Zn1 Ca5 Ca2 99.04(18) . 3_554 ?
Ca2 Ca5 Ca2 61.45(8) 12_666 3_554 ?
Ca2 Ca5 Ca2 161.9(4) 6 3_554 ?
Ca4 Ca5 Ca2 99.04(18) . 13_665 ?
Sb2A Ca5 Ca2 120.74(10) . 13_665 ?
Sb2A Ca5 Ca2 59.28(9) 10 13_665 ?
Sb2B Ca5 Ca2 120.17(10) . 13_665 ?
Sb2B Ca5 Ca2 58.80(6) 10 13_665 ?
Sb3B Ca5 Ca2 137.9(2) . 13_665 ?
Sb3B Ca5 Ca2 57.60(8) 7 13_665 ?
Zn1 Ca5 Ca2 99.04(18) . 13_665 ?
Ca2 Ca5 Ca2 161.9(4) 12_666 13_665 ?
Ca2 Ca5 Ca2 61.45(8) 6 13_665 ?
Ca2 Ca5 Ca2 115.37(11) 3_554 13_665 ?
Sb2B Ca6 Sb2B 158.7(3) 12_656 11_566 ?
Sb2B Ca6 Sb2A 5.3(3) 12_656 12_656 ?
Sb2B Ca6 Sb2A 163.97(19) 11_566 12_656 ?
Sb2B Ca6 Sb2A 163.97(19) 12_656 11_566 ?
Sb2B Ca6 Sb2A 5.3(3) 11_566 11_566 ?
Sb2A Ca6 Sb2A 169.3(4) 12_656 11_566 ?
Sb2B Ca6 Sb4 98.12(11) 12_656 11_566 ?
Sb2B Ca6 Sb4 98.12(11) 11_566 11_566 ?
Sb2A Ca6 Sb4 94.08(15) 12_656 11_566 ?
Sb2A Ca6 Sb4 94.08(15) 11_566 11_566 ?
Sb2B Ca6 Sb4 98.12(11) 12_656 3_545 ?
Sb2B Ca6 Sb4 98.12(11) 11_566 3_545 ?
Sb2A Ca6 Sb4 94.08(15) 12_656 3_545 ?
Sb2A Ca6 Sb4 94.08(15) 11_566 3_545 ?
Sb4 Ca6 Sb4 80.57(11) 11_566 3_545 ?
Sb2B Ca6 Sb1 88.28(4) 12_656 2 ?
Sb2B Ca6 Sb1 88.28(4) 11_566 2 ?
Sb2A Ca6 Sb1 89.13(4) 12_656 2 ?
Sb2A Ca6 Sb1 89.13(4) 11_566 2 ?
Sb4 Ca6 Sb1 139.61(12) 11_566 2 ?
Sb4 Ca6 Sb1 59.05(3) 3_545 2 ?
Sb2B Ca6 Sb1 88.28(4) 12_656 . ?
Sb2B Ca6 Sb1 88.28(4) 11_566 . ?
Sb2A Ca6 Sb1 89.13(4) 12_656 . ?
Sb2A Ca6 Sb1 89.13(4) 11_566 . ?
Sb4 Ca6 Sb1 59.05(3) 11_566 . ?
Sb4 Ca6 Sb1 139.62(12) 3_545 . ?
Sb1 Ca6 Sb1 161.34(14) 2 . ?
Sb2B Ca6 Ca2 133.31(3) 12_656 . ?
Sb2B Ca6 Ca2 51.64(6) 11_566 . ?
Sb2A Ca6 Ca2 132.72(5) 12_656 . ?
Sb2A Ca6 Ca2 49.81(7) 11_566 . ?
Sb4 Ca6 Ca2 52.84(4) 11_566 . ?
Sb4 Ca6 Ca2 109.54(10) 3_545 . ?
Sb1 Ca6 Ca2 138.15(3) 2 . ?
Sb1 Ca6 Ca2 46.56(3) . . ?
Sb2B Ca6 Ca2 51.64(6) 12_656 16 ?
Sb2B Ca6 Ca2 133.32(3) 11_566 16 ?
Sb2A Ca6 Ca2 49.81(7) 12_656 16 ?
Sb2A Ca6 Ca2 132.72(5) 11_566 16 ?
Sb4 Ca6 Ca2 52.84(4) 11_566 16 ?
Sb4 Ca6 Ca2 109.54(10) 3_545 16 ?
Sb1 Ca6 Ca2 138.15(3) 2 16 ?
Sb1 Ca6 Ca2 46.56(3) . 16 ?
Ca2 Ca6 Ca2 83.33(7) . 16 ?
Sb2B Ca6 Ca2 133.32(3) 12_656 15 ?
Sb2B Ca6 Ca2 51.64(6) 11_566 15 ?
Sb2A Ca6 Ca2 132.72(5) 12_656 15 ?
Sb2A Ca6 Ca2 49.81(7) 11_566 15 ?
Sb4 Ca6 Ca2 109.54(10) 11_566 15 ?
Sb4 Ca6 Ca2 52.84(4) 3_545 15 ?
Sb1 Ca6 Ca2 46.56(3) 2 15 ?
Sb1 Ca6 Ca2 138.15(3) . 15 ?
Ca2 Ca6 Ca2 93.08(7) . 15 ?
Ca2 Ca6 Ca2 159.64(14) 16 15 ?
Sb2B Ca6 Ca2 51.64(6) 12_656 2 ?
Sb2B Ca6 Ca2 133.32(3) 11_566 2 ?
Sb2A Ca6 Ca2 49.81(7) 12_656 2 ?
Sb2A Ca6 Ca2 132.72(5) 11_566 2 ?
Sb4 Ca6 Ca2 109.54(10) 11_566 2 ?
Sb4 Ca6 Ca2 52.84(4) 3_545 2 ?
Sb1 Ca6 Ca2 46.56(3) 2 2 ?
Sb1 Ca6 Ca2 138.15(3) . 2 ?
Ca2 Ca6 Ca2 159.64(14) . 2 ?
Ca2 Ca6 Ca2 93.08(7) 16 2 ?
Ca2 Ca6 Ca2 83.33(7) 15 2 ?
Ca4 Zn1 Sb3B 61.02(15) . . ?
Ca4 Zn1 Sb3B 61.02(15) . 7 ?
Sb3B Zn1 Sb3B 122.0(3) . 7 ?
Ca4 Zn1 Sb5 128.15(10) . . ?
Sb3B Zn1 Sb5 107.41(6) . . ?
Sb3B Zn1 Sb5 107.41(6) 7 . ?
Ca4 Zn1 Sb5 128.15(10) . 9 ?
Sb3B Zn1 Sb5 107.41(6) . 9 ?
Sb3B Zn1 Sb5 107.41(6) 7 9 ?
Sb5 Zn1 Sb5 103.70(19) . 9 ?
Ca4 Zn1 Sb3A 65.19(15) . 7 ?
Sb3B Zn1 Sb3A 126.2(2) . 7 ?
Sb3B Zn1 Sb3A 4.17(19) 7 7 ?
Sb5 Zn1 Sb3A 105.02(7) . 7 ?
Sb5 Zn1 Sb3A 105.02(7) 9 7 ?
Ca4 Zn1 Sb3A 65.19(15) . . ?
Sb3B Zn1 Sb3A 4.17(19) . . ?
Sb3B Zn1 Sb3A 126.2(2) 7 . ?
Sb5 Zn1 Sb3A 105.02(7) . . ?
Sb5 Zn1 Sb3A 105.02(7) 9 . ?
Sb3A Zn1 Sb3A 130.4(3) 7 . ?
Ca4 Zn1 Ca3 120.13(10) . 9_565 ?
Sb3B Zn1 Ca3 59.12(10) . 9_565 ?
Sb3B Zn1 Ca3 178.8(2) 7 9_565 ?
Sb5 Zn1 Ca3 71.93(9) . 9_565 ?
Sb5 Zn1 Ca3 71.93(9) 9 9_565 ?
Sb3A Zn1 Ca3 174.7(2) 7 9_565 ?
Sb3A Zn1 Ca3 54.94(12) . 9_565 ?
Ca4 Zn1 Ca3 120.13(10) . 1_545 ?
Sb3B Zn1 Ca3 178.8(2) . 1_545 ?
Sb3B Zn1 Ca3 59.11(10) 7 1_545 ?
Sb5 Zn1 Ca3 71.93(9) . 1_545 ?
Sb5 Zn1 Ca3 71.93(9) 9 1_545 ?
Sb3A Zn1 Ca3 54.94(12) 7 1_545 ?
Sb3A Zn1 Ca3 174.7(2) . 1_545 ?
Ca3 Zn1 Ca3 119.73(19) 9_565 1_545 ?
Ca4 Zn1 Ca5 0.0(7) . . ?
Sb3B Zn1 Ca5 61.02(15) . . ?
Sb3B Zn1 Ca5 61.02(15) 7 . ?
Sb5 Zn1 Ca5 128.15(10) . . ?
Sb5 Zn1 Ca5 128.15(10) 9 . ?
Sb3A Zn1 Ca5 65.19(15) 7 . ?
Sb3A Zn1 Ca5 65.19(15) . . ?
Ca3 Zn1 Ca5 120.13(10) 9_565 . ?
Ca3 Zn1 Ca5 120.13(10) 1_545 . ?
Sb2B Sb1 Sb2A 5.4(5) . . ?
Sb2B Sb1 Ca2 119.67(4) . . ?
Sb2A Sb1 Ca2 119.66(4) . . ?
Sb2B Sb1 Ca2 119.67(4) . 16 ?
Sb2A Sb1 Ca2 119.66(4) . 16 ?
Ca2 Sb1 Ca2 120.60(8) . 16 ?
Sb2B Sb1 Ca1 71.92(19) . 16 ?
Sb2A Sb1 Ca1 67.8(2) . 16 ?
Ca2 Sb1 Ca1 133.27(7) . 16 ?
Ca2 Sb1 Ca1 69.77(6) 16 16 ?
Sb2B Sb1 Ca1 71.92(19) . . ?
Sb2A Sb1 Ca1 67.8(3) . . ?
Ca2 Sb1 Ca1 69.77(6) . . ?
Ca2 Sb1 Ca1 133.27(7) 16 . ?
Ca1 Sb1 Ca1 72.83(8) 16 . ?
Sb2B Sb1 Ca1 63.56(17) . 12_666 ?
Sb2A Sb1 Ca1 67.4(2) . 12_666 ?
Ca2 Sb1 Ca1 69.62(6) . 12_666 ?
Ca2 Sb1 Ca1 139.61(6) 16 12_666 ?
Ca1 Sb1 Ca1 134.98(4) 16 12_666 ?
Ca1 Sb1 Ca1 87.04(7) . 12_666 ?
Sb2B Sb1 Ca1 63.56(17) . 6 ?
Sb2A Sb1 Ca1 67.4(2) . 6 ?
Ca2 Sb1 Ca1 139.61(6) . 6 ?
Ca2 Sb1 Ca1 69.62(6) 16 6 ?
Ca1 Sb1 Ca1 87.04(7) 16 6 ?
Ca1 Sb1 Ca1 134.98(4) . 6 ?
Ca1 Sb1 Ca1 79.42(8) 12_666 6 ?
Sb2B Sb1 Ca3 118.5(2) . 11_566 ?
Sb2A Sb1 Ca3 123.9(3) . 11_566 ?
Ca2 Sb1 Ca3 75.18(6) . 11_566 ?
Ca2 Sb1 Ca3 75.18(5) 16 11_566 ?
Ca1 Sb1 Ca3 143.18(4) 16 11_566 ?
Ca1 Sb1 Ca3 143.18(4) . 11_566 ?
Ca1 Sb1 Ca3 70.23(6) 12_666 11_566 ?
Ca1 Sb1 Ca3 70.23(6) 6 11_566 ?
Sb2B Sb1 Ca6 132.2(2) . . ?
Sb2A Sb1 Ca6 126.8(3) . . ?
Ca2 Sb1 Ca6 71.58(5) . . ?
Ca2 Sb1 Ca6 71.58(6) 16 . ?
Ca1 Sb1 Ca6 69.99(7) 16 . ?
Ca1 Sb1 Ca6 69.99(7) . . ?
Ca1 Sb1 Ca6 139.81(4) 12_666 . ?
Ca1 Sb1 Ca6 139.81(4) 6 . ?
Ca3 Sb1 Ca6 109.30(10) 11_566 . ?
Ca5 Sb2A Sb1 152.6(8) . . ?
Ca5 Sb2A Ca2 71.2(2) . 6 ?
Sb1 Sb2A Ca2 111.5(3) . 6 ?
Ca5 Sb2A Ca2 71.2(2) . 12_666 ?
Sb1 Sb2A Ca2 111.5(3) . 12_666 ?
Ca2 Sb2A Ca2 137.0(6) 6 12_666 ?
Ca5 Sb2A Ca6 84.6(6) . 11_666 ?
Sb1 Sb2A Ca6 122.8(4) . 11_666 ?
Ca2 Sb2A Ca6 78.3(4) 6 11_666 ?
Ca2 Sb2A Ca6 78.3(4) 12_666 11_666 ?
Ca5 Sb2A Ca1 96.9(4) . 16 ?
Sb1 Sb2A Ca1 61.1(3) . 16 ?
Ca2 Sb2A Ca1 70.02(19) 6 16 ?
Ca2 Sb2A Ca1 134.7(5) 12_666 16 ?
Ca6 Sb2A Ca1 145.73(19) 11_666 16 ?
Ca5 Sb2A Ca1 96.9(4) . . ?
Sb1 Sb2A Ca1 61.1(3) . . ?
Ca2 Sb2A Ca1 134.7(5) 6 . ?
Ca2 Sb2A Ca1 70.01(19) 12_666 . ?
Ca6 Sb2A Ca1 145.73(19) 11_666 . ?
Ca1 Sb2A Ca1 68.3(4) 16 . ?
Ca5 Sb2A Ca1 135.3(4) . 12_666 ?
Sb1 Sb2A Ca1 61.97(18) . 12_666 ?
Ca2 Sb2A Ca1 137.5(4) 6 12_666 ?
Ca2 Sb2A Ca1 66.44(13) 12_666 12_666 ?
Ca6 Sb2A Ca1 73.7(3) 11_666 12_666 ?
Ca1 Sb2A Ca1 123.0(5) 16 12_666 ?
Ca1 Sb2A Ca1 81.8(2) . 12_666 ?
Ca5 Sb2A Ca1 135.3(4) . 6 ?
Sb1 Sb2A Ca1 61.97(18) . 6 ?
Ca2 Sb2A Ca1 66.44(13) 6 6 ?
Ca2 Sb2A Ca1 137.5(4) 12_666 6 ?
Ca6 Sb2A Ca1 73.7(3) 11_666 6 ?
Ca1 Sb2A Ca1 81.8(2) 16 6 ?
Ca1 Sb2A Ca1 123.0(5) . 6 ?
Ca1 Sb2A Ca1 75.3(2) 12_666 6 ?
Ca5 Sb2A Ca4 39.8(3) . . ?
Sb1 Sb2A Ca4 112.8(6) . . ?
Ca2 Sb2A Ca4 82.1(2) 6 . ?
Ca2 Sb2A Ca4 82.1(2) 12_666 . ?
Ca6 Sb2A Ca4 124.4(5) 11_666 . ?
Ca1 Sb2A Ca4 64.4(3) 16 . ?
Ca1 Sb2A Ca4 64.4(3) . . ?
Ca1 Sb2A Ca4 140.3(3) 12_666 . ?
Ca1 Sb2A Ca4 140.3(3) 6 . ?
Sb1 Sb2B Ca5 144.4(6) . . ?
Sb1 Sb2B Ca6 133.5(3) . 11_666 ?
Ca5 Sb2B Ca6 82.2(4) . 11_666 ?
Sb1 Sb2B Ca2 113.8(2) . 6 ?
Ca5 Sb2B Ca2 66.78(15) . 6 ?
Ca6 Sb2B Ca2 78.8(3) 11_666 6 ?
Sb1 Sb2B Ca2 113.8(2) . 12_666 ?
Ca5 Sb2B Ca2 66.78(15) . 12_666 ?
Ca6 Sb2B Ca2 78.8(3) 11_666 12_666 ?
Ca2 Sb2B Ca2 130.5(4) 6 12_666 ?
Sb1 Sb2B Ca1 66.83(16) . 12_666 ?
Ca5 Sb2B Ca1 134.0(3) . 12_666 ?
Ca6 Sb2B Ca1 78.7(3) 11_666 12_666 ?
Ca2 Sb2B Ca1 145.9(4) 6 12_666 ?
Ca2 Sb2B Ca1 68.69(9) 12_666 12_666 ?
Sb1 Sb2B Ca1 66.83(16) . 6 ?
Ca5 Sb2B Ca1 134.0(3) . 6 ?
Ca6 Sb2B Ca1 78.7(3) 11_666 6 ?
Ca2 Sb2B Ca1 68.69(9) 6 6 ?
Ca2 Sb2B Ca1 145.9(4) 12_666 6 ?
Ca1 Sb2B Ca1 82.00(18) 12_666 6 ?
Sb1 Sb2B Ca1 60.8(3) . 16 ?
Ca5 Sb2B Ca1 89.9(3) . 16 ?
Ca6 Sb2B Ca1 146.12(16) 11_666 16 ?
Ca2 Sb2B Ca1 67.85(15) 6 16 ?
Ca2 Sb2B Ca1 127.8(4) 12_666 16 ?
Ca1 Sb2B Ca1 127.3(4) 12_666 16 ?
Ca1 Sb2B Ca1 83.7(2) 6 16 ?
Sb1 Sb2B Ca1 60.8(3) . . ?
Ca5 Sb2B Ca1 89.9(3) . . ?
Ca6 Sb2B Ca1 146.12(16) 11_666 . ?
Ca2 Sb2B Ca1 127.8(4) 6 . ?
Ca2 Sb2B Ca1 67.84(15) 12_666 . ?
Ca1 Sb2B Ca1 83.7(2) 12_666 . ?
Ca1 Sb2B Ca1 127.3(4) 6 . ?
Ca1 Sb2B Ca1 66.1(3) 16 . ?
Sb3B Sb3A Ca4 3.0(11) . . ?
Sb3B Sb3A Ca3 87.7(12) . 9_565 ?
Ca4 Sb3A Ca3 84.7(3) . 9_565 ?
Sb3B Sb3A Ca2 143.3(3) . 4_454 ?
Ca4 Sb3A Ca2 142.43(12) . 4_454 ?
Ca3 Sb3A Ca2 83.22(16) 9_565 4_454 ?
Sb3B Sb3A Ca2 143.3(3) . 11_566 ?
Ca4 Sb3A Ca2 142.43(12) . 11_566 ?
Ca3 Sb3A Ca2 83.22(16) 9_565 11_566 ?
Ca2 Sb3A Ca2 70.72(13) 4_454 11_566 ?
Sb3B Sb3A Ca2 92.5(10) . 12_666 ?
Ca4 Sb3A Ca2 95.0(3) . 12_666 ?
Ca3 Sb3A Ca2 145.60(8) 9_565 12_666 ?
Ca2 Sb3A Ca2 114.57(17) 4_454 12_666 ?
Ca2 Sb3A Ca2 76.23(11) 11_566 12_666 ?
Sb3B Sb3A Ca2 92.5(10) . 3_554 ?
Ca4 Sb3A Ca2 95.0(3) . 3_554 ?
Ca3 Sb3A Ca2 145.60(8) 9_565 3_554 ?
Ca2 Sb3A Ca2 76.23(11) 4_454 3_554 ?
Ca2 Sb3A Ca2 114.57(17) 11_566 3_554 ?
Ca2 Sb3A Ca2 68.79(15) 12_666 3_554 ?
Sb3B Sb3A Zn1 22.3(11) . . ?
Ca4 Sb3A Zn1 19.3(2) . . ?
Ca3 Sb3A Zn1 65.39(17) 9_565 . ?
Ca2 Sb3A Zn1 133.19(15) 4_454 . ?
Ca2 Sb3A Zn1 133.19(15) 11_566 . ?
Ca2 Sb3A Zn1 110.68(16) 12_666 . ?
Ca2 Sb3A Zn1 110.68(16) 3_554 . ?
Sb3B Sb3A Ca1 74.0(3) . . ?
Ca4 Sb3A Ca1 73.24(10) . . ?
Ca3 Sb3A Ca1 75.57(11) 9_565 . ?
Ca2 Sb3A Ca1 136.42(16) 4_454 . ?
Ca2 Sb3A Ca1 69.32(7) 11_566 . ?
Ca2 Sb3A Ca1 71.49(7) 12_666 . ?
Ca2 Sb3A Ca1 137.26(18) 3_554 . ?
Zn1 Sb3A Ca1 69.75(9) . . ?
Sb3B Sb3A Ca1 74.0(3) . 10 ?
Ca4 Sb3A Ca1 73.24(10) . 10 ?
Ca3 Sb3A Ca1 75.57(11) 9_565 10 ?
Ca2 Sb3A Ca1 69.32(7) 4_454 10 ?
Ca2 Sb3A Ca1 136.42(16) 11_566 10 ?
Ca2 Sb3A Ca1 137.26(18) 12_666 10 ?
Ca2 Sb3A Ca1 71.49(7) 3_554 10 ?
Zn1 Sb3A Ca1 69.75(9) . 10 ?
Ca1 Sb3A Ca1 137.19(18) . 10 ?
Sb3B Sb3A Ca5 37.6(11) . . ?
Ca4 Sb3A Ca5 40.6(3) . . ?
Ca3 Sb3A Ca5 125.3(2) 9_565 . ?
Ca2 Sb3A Ca5 136.62(15) 4_454 . ?
Ca2 Sb3A Ca5 136.62(15) 11_566 . ?
Ca2 Sb3A Ca5 62.08(15) 12_666 . ?
Ca2 Sb3A Ca5 62.08(15) 3_554 . ?
Zn1 Sb3A Ca5 59.91(19) . . ?
Ca1 Sb3A Ca5 85.79(11) . . ?
Ca1 Sb3A Ca5 85.79(11) 10 . ?
Sb3A Sb3B Ca4 176.4(13) . . ?
Sb3A Sb3B Zn1 153.5(12) . . ?
Ca4 Sb3B Zn1 22.9(3) . . ?
Sb3A Sb3B Ca3 82.5(11) . 9_565 ?
Ca4 Sb3B Ca3 93.9(4) . 9_565 ?
Zn1 Sb3B Ca3 71.05(17) . 9_565 ?
Sb3A Sb3B Ca5 136.6(12) . . ?
Ca4 Sb3B Ca5 47.0(4) . . ?
Zn1 Sb3B Ca5 69.9(2) . . ?
Ca3 Sb3B Ca5 140.9(2) 9_565 . ?
Sb3A Sb3B Ca2 78.1(9) . 12_666 ?
Ca4 Sb3B Ca2 104.9(3) . 12_666 ?
Zn1 Sb3B Ca2 122.98(16) . 12_666 ?
Ca3 Sb3B Ca2 140.64(10) 9_565 12_666 ?
Ca5 Sb3B Ca2 66.11(15) . 12_666 ?
Sb3A Sb3B Ca2 78.1(9) . 3_554 ?
Ca4 Sb3B Ca2 104.9(3) . 3_554 ?
Zn1 Sb3B Ca2 122.98(16) . 3_554 ?
Ca3 Sb3B Ca2 140.64(10) 9_565 3_554 ?
Ca5 Sb3B Ca2 66.11(15) . 3_554 ?
Ca2 Sb3B Ca2 67.19(12) 12_666 3_554 ?
Sb3A Sb3B Ca1 97.4(3) . . ?
Ca4 Sb3B Ca1 81.72(10) . . ?
Zn1 Sb3B Ca1 77.01(8) . . ?
Ca3 Sb3B Ca1 76.88(9) 9_565 . ?
Ca5 Sb3B Ca1 94.33(9) . . ?
Ca2 Sb3B Ca1 72.14(6) 12_666 . ?
Ca2 Sb3B Ca1 139.16(13) 3_554 . ?
Sb3A Sb3B Ca1 97.4(3) . 10 ?
Ca4 Sb3B Ca1 81.72(10) . 10 ?
Zn1 Sb3B Ca1 77.01(8) . 10 ?
Ca3 Sb3B Ca1 76.88(9) 9_565 10 ?
Ca5 Sb3B Ca1 94.33(9) . 10 ?
Ca2 Sb3B Ca1 139.16(13) 12_666 10 ?
Ca2 Sb3B Ca1 72.14(6) 3_554 10 ?
Ca1 Sb3B Ca1 147.78(16) . 10 ?
Sb3A Sb3B Ca2 31.6(3) . 4_454 ?
Ca4 Sb3B Ca2 147.33(13) . 4_454 ?
Zn1 Sb3B Ca2 134.73(14) . 4_454 ?
Ca3 Sb3B Ca2 75.99(13) 9_565 4_454 ?
Ca5 Sb3B Ca2 135.18(15) . 4_454 ?
Ca2 Sb3B Ca2 102.20(12) 12_666 4_454 ?
Ca2 Sb3B Ca2 69.53(9) 3_554 4_454 ?
Ca1 Sb3B Ca2 124.35(12) . 4_454 ?
Ca1 Sb3B Ca2 65.80(7) 10 4_454 ?
Sb3A Sb3B Ca2 31.6(3) . 11_566 ?
Ca4 Sb3B Ca2 147.33(13) . 11_566 ?
Zn1 Sb3B Ca2 134.73(14) . 11_566 ?
Ca3 Sb3B Ca2 75.99(13) 9_565 11_566 ?
Ca5 Sb3B Ca2 135.18(15) . 11_566 ?
Ca2 Sb3B Ca2 69.53(9) 12_666 11_566 ?
Ca2 Sb3B Ca2 102.20(12) 3_554 11_566 ?
Ca1 Sb3B Ca2 65.80(7) . 11_566 ?
Ca1 Sb3B Ca2 124.35(12) 10 11_566 ?
Ca2 Sb3B Ca2 60.93(10) 4_454 11_566 ?
Ca6 Sb4 Ca6 99.43(11) 11_666 3_554 ?
Ca6 Sb4 Ca3 130.28(6) 11_666 . ?
Ca6 Sb4 Ca3 130.28(6) 3_554 . ?
Ca6 Sb4 Ca2 124.58(4) 11_666 3_554 ?
Ca6 Sb4 Ca2 75.72(5) 3_554 3_554 ?
Ca3 Sb4 Ca2 75.63(5) . 3_554 ?
Ca6 Sb4 Ca2 75.72(5) 11_666 5 ?
Ca6 Sb4 Ca2 124.58(5) 3_554 5 ?
Ca3 Sb4 Ca2 75.63(5) . 5 ?
Ca2 Sb4 Ca2 151.25(9) 3_554 5 ?
Ca6 Sb4 Ca2 75.72(5) 11_666 12_666 ?
Ca6 Sb4 Ca2 124.58(4) 3_554 12_666 ?
Ca3 Sb4 Ca2 75.63(5) . 12_666 ?
Ca2 Sb4 Ca2 64.51(8) 3_554 12_666 ?
Ca2 Sb4 Ca2 107.89(8) 5 12_666 ?
Ca6 Sb4 Ca2 124.58(5) 11_666 14_665 ?
Ca6 Sb4 Ca2 75.72(5) 3_554 14_665 ?
Ca3 Sb4 Ca2 75.63(5) . 14_665 ?
Ca2 Sb4 Ca2 107.89(8) 3_554 14_665 ?
Ca2 Sb4 Ca2 64.51(8) 5 14_665 ?
Ca2 Sb4 Ca2 151.25(9) 12_666 14_665 ?
Zn1 Sb5 Zn1 76.30(19) 9 . ?
Zn1 Sb5 Ca1 133.93(6) 9 . ?
Zn1 Sb5 Ca1 80.55(8) . . ?
Zn1 Sb5 Ca1 133.93(6) 9 16 ?
Zn1 Sb5 Ca1 80.55(8) . 16 ?
Ca1 Sb5 Ca1 78.96(8) . 16 ?
Zn1 Sb5 Ca1 80.55(8) 9 2 ?
Zn1 Sb5 Ca1 133.93(6) . 2 ?
Ca1 Sb5 Ca1 140.65(9) . 2 ?
Ca1 Sb5 Ca1 87.98(8) 16 2 ?
Zn1 Sb5 Ca1 80.55(8) 9 15 ?
Zn1 Sb5 Ca1 133.93(6) . 15 ?
Ca1 Sb5 Ca1 87.98(8) . 15 ?
Ca1 Sb5 Ca1 140.65(9) 16 15 ?
Ca1 Sb5 Ca1 78.96(8) 2 15 ?
Zn1 Sb5 Ca4 13.84(13) 9 9 ?
Zn1 Sb5 Ca4 90.1(2) . 9 ?
Ca1 Sb5 Ca4 138.98(6) . 9 ?
Ca1 Sb5 Ca4 138.98(6) 16 9 ?
Ca1 Sb5 Ca4 70.13(11) 2 9 ?
Ca1 Sb5 Ca4 70.13(11) 15 9 ?
Zn1 Sb5 Ca4 90.1(2) 9 . ?
Zn1 Sb5 Ca4 13.84(13) . . ?
Ca1 Sb5 Ca4 70.13(11) . . ?
Ca1 Sb5 Ca4 70.13(11) 16 . ?
Ca1 Sb5 Ca4 138.98(6) 2 . ?
Ca1 Sb5 Ca4 138.98(6) 15 . ?
Ca4 Sb5 Ca4 104.0(3) 9 . ?
Zn1 Sb5 Ca3 62.13(5) 9 9_565 ?
Zn1 Sb5 Ca3 62.13(6) . 9_565 ?
Ca1 Sb5 Ca3 71.87(5) . 9_565 ?
Ca1 Sb5 Ca3 135.35(4) 16 9_565 ?
Ca1 Sb5 Ca3 135.35(4) 2 9_565 ?
Ca1 Sb5 Ca3 71.87(5) 15 9_565 ?
Ca4 Sb5 Ca3 68.53(8) 9 9_565 ?
Ca4 Sb5 Ca3 68.53(8) . 9_565 ?
Zn1 Sb5 Ca3 62.13(6) 9 1_545 ?
Zn1 Sb5 Ca3 62.13(6) . 1_545 ?
Ca1 Sb5 Ca3 135.35(4) . 1_545 ?
Ca1 Sb5 Ca3 71.87(5) 16 1_545 ?
Ca1 Sb5 Ca3 71.87(5) 2 1_545 ?
Ca1 Sb5 Ca3 135.35(4) 15 1_545 ?
Ca4 Sb5 Ca3 68.53(8) 9 1_545 ?
Ca4 Sb5 Ca3 68.53(8) . 1_545 ?
Ca3 Sb5 Ca3 107.07(10) 9_565 1_545 ?
Ca1 Sb6 Ca1 140.47(8) 12_666 11_566 ?
Ca1 Sb6 Ca1 96.57(2) 12_666 2_565 ?
Ca1 Sb6 Ca1 96.57(2) 11_566 2_565 ?
Ca1 Sb6 Ca1 96.57(2) 12_666 . ?
Ca1 Sb6 Ca1 96.57(2) 11_566 . ?
Ca1 Sb6 Ca1 140.47(8) 2_565 . ?
Ca1 Sb6 Ca2 72.84(6) 12_666 . ?
Ca1 Sb6 Ca2 76.03(6) 11_566 . ?
Ca1 Sb6 Ca2 147.21(5) 2_565 . ?
Ca1 Sb6 Ca2 72.29(6) . . ?
Ca1 Sb6 Ca2 147.21(5) 12_666 11_566 ?
Ca1 Sb6 Ca2 72.29(6) 11_566 11_566 ?
Ca1 Sb6 Ca2 76.03(6) 2_565 11_566 ?
Ca1 Sb6 Ca2 72.83(6) . 11_566 ?
Ca2 Sb6 Ca2 128.99(5) . 11_566 ?
Ca1 Sb6 Ca2 76.03(6) 12_666 2_565 ?
Ca1 Sb6 Ca2 72.84(6) 11_566 2_565 ?
Ca1 Sb6 Ca2 72.29(6) 2_565 2_565 ?
Ca1 Sb6 Ca2 147.21(5) . 2_565 ?
Ca2 Sb6 Ca2 75.02(8) . 2_565 ?
Ca2 Sb6 Ca2 128.99(5) 11_566 2_565 ?
Ca1 Sb6 Ca2 72.29(6) 12_666 12_666 ?
Ca1 Sb6 Ca2 147.21(5) 11_566 12_666 ?
Ca1 Sb6 Ca2 72.84(6) 2_565 12_666 ?
Ca1 Sb6 Ca2 76.03(6) . 12_666 ?
Ca2 Sb6 Ca2 128.99(5) . 12_666 ?
Ca2 Sb6 Ca2 75.02(8) 11_566 12_666 ?
Ca2 Sb6 Ca2 128.99(5) 2_565 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 3.150(2) . ?
Ca1 Sb5 3.164(2) . ?
Ca1 Sb2B 3.350(6) 11_566 ?
Ca1 Sb3B 3.377(3) . ?
Ca1 Sb1 3.390(2) . ?
Ca1 Sb1 3.440(3) 11_566 ?
Ca1 Sb3A 3.485(3) . ?
Ca1 Sb2A 3.583(18) . ?
Ca1 Sb2A 3.597(8) 11_566 ?
Ca1 Sb2B 3.690(13) . ?
Ca1 Ca2 3.731(3) . ?
Ca1 Ca2 3.755(3) 11_566 ?
Ca2 Sb3A 3.094(4) 3 ?
Ca2 Sb1 3.123(2) . ?
Ca2 Sb3A 3.170(6) 11_566 ?
Ca2 Sb6 3.175(2) . ?
Ca2 Sb2A 3.184(7) 11_566 ?
Ca2 Sb3B 3.237(4) 11_566 ?
Ca2 Sb2B 3.262(5) 11_566 ?
Ca2 Sb4 3.356(2) 11_566 ?
Ca2 Ca5 3.505(3) 11_566 ?
Ca2 Sb3B 3.532(4) 3 ?
Ca2 Ca2 3.582(4) 10_556 ?
Ca3 Sb3A 3.070(6) 9_565 ?
Ca3 Sb3A 3.070(6) 7_565 ?
Ca3 Sb3B 3.094(5) 7_565 ?
Ca3 Sb3B 3.094(5) 9_565 ?
Ca3 Sb4 3.321(5) . ?
Ca3 Zn1 3.409(5) 9_565 ?
Ca3 Zn1 3.409(5) 1_565 ?
Ca3 Sb1 3.563(3) 12_666 ?
Ca3 Sb1 3.563(3) 3_554 ?
Ca3 Sb5 3.666(4) 9_565 ?
Ca3 Sb5 3.666(4) 1_565 ?
Ca3 Ca1 4.029(3) 9_565 ?
Ca4 Zn1 1.076(13) . ?
Ca4 Ca5 2.347(18) . ?
Ca4 Sb3B 2.424(4) . ?
Ca4 Sb3B 2.424(4) 7 ?
Ca4 Sb3A 2.951(5) 7 ?
Ca4 Sb3A 2.951(5) . ?
Ca4 Sb5 3.538(11) . ?
Ca4 Sb5 3.538(11) 9 ?
Ca4 Sb2A 3.666(15) 10 ?
Ca4 Sb2A 3.666(15) . ?
Ca4 Ca1 3.863(3) 10 ?
Ca5 Sb2A 2.818(11) . ?
Ca5 Sb2A 2.818(11) 10 ?
Ca5 Sb2B 3.102(8) . ?
Ca5 Sb2B 3.102(8) 10 ?
Ca5 Sb3B 3.189(8) . ?
Ca5 Sb3B 3.189(8) 7 ?
Ca5 Zn1 3.423(12) . ?
Ca5 Ca2 3.505(3) 12_666 ?
Ca5 Ca2 3.505(3) 6 ?
Ca5 Ca2 3.505(3) 3_554 ?
Ca5 Ca2 3.505(3) 13_665 ?
Ca6 Sb2B 3.166(16) 12_656 ?
Ca6 Sb2B 3.166(16) 11_566 ?
Ca6 Sb2A 3.28(2) 12_656 ?
Ca6 Sb2A 3.28(2) 11_566 ?
Ca6 Sb4 3.293(4) 11_566 ?
Ca6 Sb4 3.293(4) 3_545 ?
Ca6 Sb1 3.7928(15) 2 ?
Ca6 Sb1 3.7928(15) . ?
Ca6 Ca2 4.081(3) 16 ?
Ca6 Ca2 4.081(3) 15 ?
Ca6 Ca2 4.081(2) 2 ?
Zn1 Sb3B 2.755(5) . ?
Zn1 Sb3B 2.755(5) 7 ?
Zn1 Sb5 2.771(4) . ?
Zn1 Sb5 2.771(4) 9 ?
Zn1 Sb3A 3.237(5) 7 ?
Zn1 Sb3A 3.237(5) . ?
Zn1 Ca3 3.409(5) 9_565 ?
Zn1 Ca3 3.409(5) 1_545 ?
Sb1 Sb2B 2.850(13) . ?
Sb1 Sb2A 3.014(17) . ?
Sb1 Ca2 3.123(2) 16 ?
Sb1 Ca1 3.389(2) 16 ?
Sb1 Ca1 3.440(2) 12_666 ?
Sb1 Ca1 3.440(3) 6 ?
Sb1 Ca3 3.563(3) 11_566 ?
Sb2A Ca2 3.184(7) 6 ?
Sb2A Ca2 3.184(7) 12_666 ?
Sb2A Ca6 3.28(2) 11_666 ?
Sb2A Ca1 3.583(18) 16 ?
Sb2A Ca1 3.597(8) 12_666 ?
Sb2A Ca1 3.597(8) 6 ?
Sb2B Ca6 3.166(16) 11_666 ?
Sb2B Ca2 3.262(5) 6 ?
Sb2B Ca2 3.262(5) 12_666 ?
Sb2B Ca1 3.350(6) 12_666 ?
Sb2B Ca1 3.350(6) 6 ?
Sb2B Ca1 3.690(13) 16 ?
Sb3A Sb3B 0.529(4) . ?
Sb3A Ca3 3.070(6) 9_565 ?
Sb3A Ca2 3.094(4) 4_454 ?
Sb3A Ca2 3.094(4) 11_566 ?
Sb3A Ca2 3.170(6) 12_666 ?
Sb3A Ca2 3.170(6) 3_554 ?
Sb3A Ca1 3.485(3) 10 ?
Sb3B Ca3 3.094(5) 9_565 ?
Sb3B Ca2 3.237(4) 12_666 ?
Sb3B Ca2 3.237(4) 3_554 ?
Sb3B Ca1 3.377(3) 10 ?
Sb3B Ca2 3.532(4) 4_454 ?
Sb3B Ca2 3.532(4) 11_566 ?
Sb4 Ca6 3.293(4) 11_666 ?
Sb4 Ca6 3.293(4) 3_554 ?
Sb4 Ca2 3.356(2) 3_554 ?
Sb4 Ca2 3.356(2) 5 ?
Sb4 Ca2 3.356(2) 12_666 ?
Sb4 Ca2 3.356(2) 14_665 ?
Sb5 Zn1 2.771(4) 9 ?
Sb5 Ca1 3.164(3) 16 ?
Sb5 Ca1 3.164(2) 2 ?
Sb5 Ca1 3.164(3) 15 ?
Sb5 Ca4 3.538(11) 9 ?
Sb5 Ca3 3.666(4) 9_565 ?
Sb5 Ca3 3.666(4) 1_545 ?
Sb6 Ca1 3.150(2) 12_666 ?
Sb6 Ca1 3.150(2) 11_566 ?
Sb6 Ca1 3.150(2) 2_565 ?
Sb6 Ca2 3.175(2) 11_566 ?
Sb6 Ca2 3.175(2) 2_565 ?
Sb6 Ca2 3.175(2) 12_666 ?
