#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:44:56 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704820.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_7704820
loop_
_publ_author_name
'Helling, Christoph'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis of heteroleptic gallium-substituted antimony hydrides by
 stepwise β-H elimination.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11835
_journal_page_last               11842
_journal_paper_doi               10.1039/d0dt01937b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B3 Ba2 Cd O9 Sc'
_chemical_formula_weight         608.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.512(9)
_cell_angle_beta                 103.895(11)
_cell_angle_gamma                102.032(10)
_cell_formula_units_Z            2
_cell_length_a                   6.458(2)
_cell_length_b                   8.338(3)
_cell_length_c                   9.273(3)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.65
_cell_volume                     425.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.518
_exptl_absorpt_coefficient_mu    12.375
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    4.745
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0166P)²+0.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1869
_reflns_number_total             1954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01937b2.cif
_cod_data_source_block           Ba2CdScB3O9
_cod_depositor_comments
'Adding full bibliography for 7704820--7704822.cif.'
_cod_database_code               7704820
_shelx_shelxl_version_number     2018/3
_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'
'-x, -y, -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
Ba1 Ba 0.56002(3) 0.38474(3) 0.27954(2) 0.01714(6) Uani 1 1 d . . . . .
Cd1 Cd 0.09863(5) -0.20492(4) -0.01457(3) 0.02266(7) Uani 1 1 d . . . . .
O1 O 0.7706(4) 0.6957(3) 1.0081(3) 0.0206(5) Uani 1 1 d . . . . .
B1 B 0.7660(6) 0.5238(5) 0.9914(5) 0.0173(7) Uani 1 1 d . . . . .
Ba2 Ba 1.26609(3) 1.09696(3) 0.69882(2) 0.01715(6) Uani 1 1 d . . . . .
O2 O 0.6608(4) 0.3766(3) 0.8373(3) 0.0198(5) Uani 1 1 d . . . . .
B2 B 0.9585(6) 0.6934(5) 0.6214(5) 0.0169(7) Uani 1 1 d . . . . .
Sc1 Sc 0.82412(10) 0.32965(8) 0.66068(8) 0.01391(13) Uani 1 1 d . . . . .
O3 O 0.7931(4) 0.5569(3) 0.6199(3) 0.0183(5) Uani 1 1 d . . . . .
O6 O 0.9602(4) 0.7039(3) 0.4770(3) 0.0210(5) Uani 1 1 d . . . . .
O5 O 1.1312(4) 0.8155(3) 0.7660(3) 0.0226(5) Uani 1 1 d . . . . .
O8 O 0.1708(4) -0.0731(3) 0.3547(3) 0.0177(5) Uani 1 1 d . . . . .
O7 O 0.5052(4) 0.1911(3) 0.4794(3) 0.0213(5) Uani 1 1 d . . . . .
O4 O 0.8652(4) 0.4969(3) 1.1270(3) 0.0202(5) Uani 1 1 d . . . . .
O9 O 0.3460(5) 0.0296(4) 0.1900(3) 0.0263(6) Uani 1 1 d . . . . .
B3 B 0.3357(6) 0.0503(5) 0.3414(5) 0.0173(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
O9 Ba1 O3 84.67(8) . 2_666 ?
O9 Ba1 O1 80.44(8) . 2_666 ?
O3 Ba1 O1 77.03(8) 2_666 2_666 ?
O9 Ba1 O3 108.53(8) . . ?
O3 Ba1 O3 81.88(8) 2_666 . ?
O1 Ba1 O3 156.24(7) 2_666 . ?
O9 Ba1 O5 70.57(8) . 2_766 ?
O3 Ba1 O5 150.03(7) 2_666 2_766 ?
O1 Ba1 O5 113.70(8) 2_666 2_766 ?
O3 Ba1 O5 90.05(7) . 2_766 ?
O9 Ba1 O4 122.30(8) . 1_554 ?
O3 Ba1 O4 144.40(7) 2_666 1_554 ?
O1 Ba1 O4 84.66(8) 2_666 1_554 ?
O3 Ba1 O4 107.07(7) . 1_554 ?
O5 Ba1 O4 65.53(7) 2_766 1_554 ?
O9 Ba1 O6 148.61(8) . . ?
O3 Ba1 O6 109.95(8) 2_666 . ?
O1 Ba1 O6 129.06(8) 2_666 . ?
O3 Ba1 O6 49.81(7) . . ?
O5 Ba1 O6 85.52(8) 2_766 . ?
O4 Ba1 O6 60.13(7) 1_554 . ?
O9 Ba1 O7 49.36(8) . . ?
O3 Ba1 O7 72.90(7) 2_666 . ?
O1 Ba1 O7 122.54(8) 2_666 . ?
O3 Ba1 O7 59.58(7) . . ?
O5 Ba1 O7 78.11(7) 2_766 . ?
O4 Ba1 O7 141.69(7) 1_554 . ?
O6 Ba1 O7 107.06(7) . . ?
O9 Ba1 O2 123.67(8) . 2_666 ?
O3 Ba1 O2 64.69(7) 2_666 2_666 ?
O1 Ba1 O2 48.46(7) 2_666 2_666 ?
O3 Ba1 O2 111.99(7) . 2_666 ?
O5 Ba1 O2 143.79(7) 2_766 2_666 ?
O4 Ba1 O2 80.28(7) 1_554 2_666 ?
O6 Ba1 O2 87.62(7) . 2_666 ?
O7 Ba1 O2 137.58(7) . 2_666 ?
O9 Ba1 B3 25.34(9) . . ?
O3 Ba1 B3 71.22(9) 2_666 . ?
O1 Ba1 B3 98.15(9) 2_666 . ?
O3 Ba1 B3 85.13(9) . . ?
O5 Ba1 B3 79.39(9) 2_766 . ?
O4 Ba1 B3 142.41(9) 1_554 . ?
O6 Ba1 B3 132.45(9) . . ?
O7 Ba1 B3 25.73(9) . . ?
O2 Ba1 B3 128.84(8) 2_666 . ?
O9 Ba1 B2 130.19(9) . . ?
O3 Ba1 B2 96.34(9) 2_666 . ?
O1 Ba1 B2 148.46(8) 2_666 . ?
O3 Ba1 B2 24.89(8) . . ?
O5 Ba1 B2 87.53(9) 2_766 . ?
O4 Ba1 B2 83.54(9) 1_554 . ?
O6 Ba1 B2 24.93(8) . . ?
O7 Ba1 B2 83.23(9) . . ?
O2 Ba1 B2 100.61(8) 2_666 . ?
B3 Ba1 B2 108.96(10) . . ?
O9 Ba1 B2 87.91(9) . 2_766 ?
O3 Ba1 B2 144.37(9) 2_666 2_766 ?
O1 Ba1 B2 135.79(9) 2_666 2_766 ?
O3 Ba1 B2 67.62(8) . 2_766 ?
O5 Ba1 B2 24.52(8) 2_766 2_766 ?
O4 Ba1 B2 66.07(9) 1_554 2_766 ?
O6 Ba1 B2 63.81(9) . 2_766 ?
O7 Ba1 B2 75.88(9) . 2_766 ?
O2 Ba1 B2 143.40(8) 2_666 2_766 ?
B3 Ba1 B2 87.71(10) . 2_766 ?
B2 Ba1 B2 63.02(11) . 2_766 ?
O9 Cd1 O5 106.63(10) . 1_444 ?
O9 Cd1 O1 117.56(10) . 1_444 ?
O5 Cd1 O1 122.96(10) 1_444 1_444 ?
O9 Cd1 O4 125.66(10) . 2_656 ?
O5 Cd1 O4 86.96(9) 1_444 2_656 ?
O1 Cd1 O4 94.45(9) 1_444 2_656 ?
O9 Cd1 B1 127.62(11) . 1_444 ?
O5 Cd1 B1 125.55(11) 1_444 1_444 ?
O1 Cd1 B1 28.86(10) 1_444 1_444 ?
O4 Cd1 B1 66.73(10) 2_656 1_444 ?
O9 Cd1 Ba1 102.40(8) . 2_655 ?
O5 Cd1 Ba1 48.50(7) 1_444 2_655 ?
O1 Cd1 Ba1 138.16(7) 1_444 2_655 ?
O4 Cd1 Ba1 49.29(6) 2_656 2_655 ?
B1 Cd1 Ba1 114.51(8) 1_444 2_655 ?
O9 Cd1 Ba1 139.71(8) . 2 ?
O5 Cd1 Ba1 82.36(7) 1_444 2 ?
O1 Cd1 Ba1 40.60(7) 1_444 2 ?
O4 Cd1 Ba1 93.41(6) 2_656 2 ?
B1 Cd1 Ba1 54.59(8) 1_444 2 ?
Ba1 Cd1 Ba1 111.81(3) 2_655 2 ?
O9 Cd1 Ba2 44.98(8) . 2_766 ?
O5 Cd1 Ba2 108.23(7) 1_444 2_766 ?
O1 Cd1 Ba2 128.31(7) 1_444 2_766 ?
O4 Cd1 Ba2 80.68(6) 2_656 2_766 ?
B1 Cd1 Ba2 112.84(8) 1_444 2_766 ?
Ba1 Cd1 Ba2 72.67(3) 2_655 2_766 ?
Ba1 Cd1 Ba2 167.408(10) 2 2_766 ?
O9 Cd1 Ba2 80.59(8) . 2_666 ?
O5 Cd1 Ba2 142.14(7) 1_444 2_666 ?
O1 Cd1 Ba2 36.98(7) 1_444 2_666 ?
O4 Cd1 Ba2 119.59(6) 2_656 2_666 ?
B1 Cd1 Ba2 56.41(8) 1_444 2_666 ?
Ba1 Cd1 Ba2 168.025(10) 2_655 2_666 ?
Ba1 Cd1 Ba2 70.42(3) 2 2_666 ?
Ba2 Cd1 Ba2 102.75(3) 2_766 2_666 ?
B1 O1 Cd1 100.8(2) . 1_666 ?
B1 O1 Ba2 112.1(2) . 2_777 ?
Cd1 O1 Ba2 114.09(10) 1_666 2_777 ?
B1 O1 Ba1 101.4(2) . 2_666 ?
Cd1 O1 Ba1 107.88(10) 1_666 2_666 ?
Ba2 O1 Ba1 118.49(9) 2_777 2_666 ?
O1 B1 O2 119.4(3) . . ?
O1 B1 O4 120.9(3) . . ?
O2 B1 O4 119.8(3) . . ?
O1 B1 Cd1 50.34(16) . 1_666 ?
O2 B1 Cd1 111.1(2) . 1_666 ?
O4 B1 Cd1 106.3(2) . 1_666 ?
O1 B1 Ba1 54.44(17) . 2_666 ?
O2 B1 Ba1 66.84(19) . 2_666 ?
O4 B1 Ba1 165.1(2) . 2_666 ?
Cd1 B1 Ba1 81.52(10) 1_666 2_666 ?
O5 Ba2 O8 80.92(8) . 2_666 ?
O5 Ba2 O2 131.17(8) . 1_665 ?
O8 Ba2 O2 134.56(8) 2_666 1_665 ?
O5 Ba2 O1 85.38(8) . 2_777 ?
O8 Ba2 O1 71.73(7) 2_666 2_777 ?
O2 Ba2 O1 79.21(8) 1_665 2_777 ?
O5 Ba2 O8 102.90(8) . 1_665 ?
O8 Ba2 O8 89.89(7) 2_666 1_665 ?
O2 Ba2 O8 108.16(7) 1_665 1_665 ?
O1 Ba2 O8 158.57(7) 2_777 1_665 ?
O5 Ba2 O9 68.63(8) . 2_766 ?
O8 Ba2 O9 149.43(7) 2_666 2_766 ?
O2 Ba2 O9 69.95(8) 1_665 2_766 ?
O1 Ba2 O9 102.25(8) 2_777 2_766 ?
O8 Ba2 O9 99.17(7) 1_665 2_766 ?
O5 Ba2 O6 48.29(8) . . ?
O8 Ba2 O6 69.61(7) 2_666 . ?
O2 Ba2 O6 154.49(7) 1_665 . ?
O1 Ba2 O6 122.69(7) 2_777 . ?
O8 Ba2 O6 56.83(7) 1_665 . ?
O9 Ba2 O6 91.02(7) 2_766 . ?
O5 Ba2 O7 138.90(8) . 1_665 ?
O8 Ba2 O7 120.53(7) 2_666 1_665 ?
O2 Ba2 O7 60.06(7) 1_665 1_665 ?
O1 Ba2 O7 132.86(8) 2_777 1_665 ?
O8 Ba2 O7 48.24(7) 1_665 1_665 ?
O9 Ba2 O7 86.06(7) 2_766 1_665 ?
O6 Ba2 O7 103.16(7) . 1_665 ?
O5 Ba2 O6 136.66(8) . 2_776 ?
O8 Ba2 O6 57.67(7) 2_666 2_776 ?
O2 Ba2 O6 90.40(8) 1_665 2_776 ?
O1 Ba2 O6 92.50(7) 2_777 2_776 ?
O8 Ba2 O6 67.82(7) 1_665 2_776 ?
O9 Ba2 O6 152.33(7) 2_766 2_776 ?
O6 Ba2 O6 100.61(7) . 2_776 ?
O7 Ba2 O6 66.94(7) 1_665 2_776 ?
O5 Ba2 B3 83.51(9) . 2_766 ?
O8 Ba2 B3 155.47(9) 2_666 2_766 ?
O2 Ba2 B3 69.55(9) 1_665 2_766 ?
O1 Ba2 B3 125.76(9) 2_777 2_766 ?
O8 Ba2 B3 75.24(9) 1_665 2_766 ?
O9 Ba2 B3 25.75(9) 2_766 2_766 ?
O6 Ba2 B3 85.88(9) . 2_766 ?
O7 Ba2 B3 62.91(9) 1_665 2_766 ?
O6 Ba2 B3 129.56(9) 2_776 2_766 ?
O5 Ba2 O7 75.46(8) . 2_766 ?
O8 Ba2 O7 131.10(7) 2_666 2_766 ?
O2 Ba2 O7 91.97(8) 1_665 2_766 ?
O1 Ba2 O7 145.42(7) 2_777 2_766 ?
O8 Ba2 O7 55.78(6) 1_665 2_766 ?
O9 Ba2 O7 44.03(7) 2_766 2_766 ?
O6 Ba2 O7 62.62(7) . 2_766 ?
O7 Ba2 O7 64.06(8) 1_665 2_766 ?
O6 Ba2 O7 121.18(7) 2_776 2_766 ?
B3 Ba2 O7 25.05(9) 2_766 2_766 ?
O5 Ba2 B2 24.45(9) . . ?
O8 Ba2 B2 68.68(8) 2_666 . ?
O2 Ba2 B2 152.89(9) 1_665 . ?
O1 Ba2 B2 100.94(9) 2_777 . ?
O8 Ba2 B2 81.67(9) 1_665 . ?
O9 Ba2 B2 83.72(9) 2_766 . ?
O6 Ba2 B2 24.99(8) . . ?
O7 Ba2 B2 126.17(8) 1_665 . ?
O6 Ba2 B2 116.58(9) 2_776 . ?
B3 Ba2 B2 89.62(10) 2_766 . ?
O7 Ba2 B2 72.39(8) 2_766 . ?
B1 O2 Sc1 120.2(2) . . ?
B1 O2 Ba2 133.2(2) . 1_445 ?
Sc1 O2 Ba2 106.51(10) . 1_445 ?
B1 O2 Ba1 88.4(2) . 2_666 ?
Sc1 O2 Ba1 92.77(9) . 2_666 ?
Ba2 O2 Ba1 92.39(8) 1_445 2_666 ?
O5 B2 O6 118.6(3) . . ?
O5 B2 O3 120.5(3) . . ?
O6 B2 O3 120.8(3) . . ?
O5 B2 Ba2 53.63(17) . . ?
O6 B2 Ba2 69.33(19) . . ?
O3 B2 Ba2 160.6(2) . . ?
O5 B2 Ba1 176.6(2) . . ?
O6 B2 Ba1 62.63(19) . . ?
O3 B2 Ba1 58.12(18) . . ?
Ba2 B2 Ba1 128.79(12) . . ?
O5 B2 Ba1 60.05(18) . 2_766 ?
O6 B2 Ba1 98.4(2) . 2_766 ?
O3 B2 Ba1 107.6(2) . 2_766 ?
Ba2 B2 Ba1 85.73(10) . 2_766 ?
Ba1 B2 Ba1 116.98(11) . 2_766 ?
O7 Sc1 O6 102.79(11) . 2_766 ?
O7 Sc1 O8 86.09(10) . 2_656 ?
O6 Sc1 O8 83.62(10) 2_766 2_656 ?
O7 Sc1 O3 85.23(10) . . ?
O6 Sc1 O3 89.67(10) 2_766 . ?
O8 Sc1 O3 167.58(10) 2_656 . ?
O7 Sc1 O2 87.39(11) . . ?
O6 Sc1 O2 169.36(10) 2_766 . ?
O8 Sc1 O2 94.16(10) 2_656 . ?
O3 Sc1 O2 94.29(10) . . ?
O7 Sc1 O4 171.07(10) . 2_767 ?
O6 Sc1 O4 84.90(10) 2_766 2_767 ?
O8 Sc1 O4 99.40(10) 2_656 2_767 ?
O3 Sc1 O4 90.35(10) . 2_767 ?
O2 Sc1 O4 85.20(10) . 2_767 ?
O7 Sc1 Ba2 60.67(8) . 2_766 ?
O6 Sc1 Ba2 55.65(7) 2_766 2_766 ?
O8 Sc1 Ba2 49.44(7) 2_656 2_766 ?
O3 Sc1 Ba2 118.25(8) . 2_766 ?
O2 Sc1 Ba2 129.56(7) . 2_766 ?
O4 Sc1 Ba2 128.18(7) 2_767 2_766 ?
O7 Sc1 Ba1 49.85(7) . . ?
O6 Sc1 Ba1 73.19(8) 2_766 . ?
O8 Sc1 Ba1 121.00(7) 2_656 . ?
O3 Sc1 Ba1 46.74(7) . . ?
O2 Sc1 Ba1 116.50(8) . . ?
O4 Sc1 Ba1 130.27(7) 2_767 . ?
Ba2 Sc1 Ba1 73.20(3) 2_766 . ?
O7 Sc1 Ba1 68.93(8) . 2_666 ?
O6 Sc1 Ba1 133.29(7) 2_766 2_666 ?
O8 Sc1 Ba1 138.12(7) 2_656 2_666 ?
O3 Sc1 Ba1 44.94(6) . 2_666 ?
O2 Sc1 Ba1 53.23(7) . 2_666 ?
O4 Sc1 Ba1 102.53(7) 2_767 2_666 ?
Ba2 Sc1 Ba1 128.59(2) 2_766 2_666 ?
Ba1 Sc1 Ba1 67.03(2) . 2_666 ?
O7 Sc1 Ba2 121.31(8) . 1_545 ?
O6 Sc1 Ba2 53.95(7) 2_766 1_545 ?
O8 Sc1 Ba2 43.71(7) 2_656 1_545 ?
O3 Sc1 Ba2 137.02(7) . 1_545 ?
O2 Sc1 Ba2 118.03(7) . 1_545 ?
O4 Sc1 Ba2 66.87(7) 2_767 1_545 ?
Ba2 Sc1 Ba2 62.92(2) 2_766 1_545 ?
Ba1 Sc1 Ba2 123.92(2) . 1_545 ?
Ba1 Sc1 Ba2 167.93(2) 2_666 1_545 ?
O7 Sc1 Ba2 51.34(7) . 1_445 ?
O6 Sc1 Ba2 144.95(8) 2_766 1_445 ?
O8 Sc1 Ba2 72.59(7) 2_656 1_445 ?
O3 Sc1 Ba2 108.35(7) . 1_445 ?
O2 Sc1 Ba2 41.98(7) . 1_445 ?
O4 Sc1 Ba2 123.51(7) 2_767 1_445 ?
Ba2 Sc1 Ba2 89.33(2) 2_766 1_445 ?
Ba1 Sc1 Ba2 97.17(3) . 1_445 ?
Ba1 Sc1 Ba2 65.54(3) 2_666 1_445 ?
Ba2 Sc1 Ba2 114.63(3) 1_545 1_445 ?
O7 Sc1 Ba1 139.75(8) . 2_766 ?
O6 Sc1 Ba1 44.91(7) 2_766 2_766 ?
O8 Sc1 Ba1 108.11(7) 2_656 2_766 ?
O3 Sc1 Ba1 73.56(7) . 2_766 ?
O2 Sc1 Ba1 127.19(7) . 2_766 ?
O4 Sc1 Ba1 45.01(7) 2_767 2_766 ?
Ba2 Sc1 Ba1 99.82(2) 2_766 2_766 ?
Ba1 Sc1 Ba1 92.24(2) . 2_766 ?
Ba1 Sc1 Ba1 112.68(3) 2_666 2_766 ?
Ba2 Sc1 Ba1 64.52(3) 1_545 2_766 ?
Ba2 Sc1 Ba1 168.462(19) 1_445 2_766 ?
B2 O3 Sc1 128.5(2) . . ?
B2 O3 Ba1 123.1(2) . 2_666 ?
Sc1 O3 Ba1 102.11(9) . 2_666 ?
B2 O3 Ba1 97.0(2) . . ?
Sc1 O3 Ba1 99.96(9) . . ?
Ba1 O3 Ba1 98.13(8) 2_666 . ?
B2 O6 Sc1 134.7(2) . 2_766 ?
B2 O6 Ba1 92.4(2) . . ?
Sc1 O6 Ba1 104.36(10) 2_766 . ?
B2 O6 Ba2 85.7(2) . . ?
Sc1 O6 Ba2 89.69(9) 2_766 . ?
Ba1 O6 Ba2 161.62(10) . . ?
B2 O6 Ba2 130.4(2) . 2_776 ?
Sc1 O6 Ba2 92.47(9) 2_766 2_776 ?
Ba1 O6 Ba2 88.08(7) . 2_776 ?
Ba2 O6 Ba2 79.39(7) . 2_776 ?
B2 O5 Cd1 115.0(2) . 1_666 ?
B2 O5 Ba2 101.9(2) . . ?
Cd1 O5 Ba2 133.43(11) 1_666 . ?
B2 O5 Ba1 95.4(2) . 2_766 ?
Cd1 O5 Ba1 97.19(9) 1_666 2_766 ?
Ba2 O5 Ba1 106.86(9) . 2_766 ?
B3 O8 Sc1 125.6(2) . 2_656 ?
B3 O8 Ba2 127.7(2) . 2_666 ?
Sc1 O8 Ba2 103.74(9) 2_656 2_666 ?
B3 O8 Ba2 99.8(2) . 1_445 ?
Sc1 O8 Ba2 96.10(9) 2_656 1_445 ?
Ba2 O8 Ba2 90.11(7) 2_666 1_445 ?
B3 O7 Sc1 157.7(2) . . ?
B3 O7 Ba1 88.2(2) . . ?
Sc1 O7 Ba1 96.99(9) . . ?
B3 O7 Ba2 89.7(2) . 1_445 ?
Sc1 O7 Ba2 96.52(9) . 1_445 ?
Ba1 O7 Ba2 149.06(10) . 1_445 ?
B3 O7 Ba2 72.87(19) . 2_766 ?
Sc1 O7 Ba2 85.17(9) . 2_766 ?
Ba1 O7 Ba2 92.86(7) . 2_766 ?
Ba2 O7 Ba2 115.94(8) 1_445 2_766 ?
B1 O4 Sc1 129.3(2) . 2_767 ?
B1 O4 Cd1 105.0(2) . 2_656 ?
Sc1 O4 Cd1 106.36(10) 2_767 2_656 ?
B1 O4 Ba1 114.9(2) . 1_556 ?
Sc1 O4 Ba1 102.46(9) 2_767 1_556 ?
Cd1 O4 Ba1 92.36(8) 2_656 1_556 ?
B3 O9 Cd1 115.1(2) . . ?
B3 O9 Ba1 97.0(2) . . ?
Cd1 O9 Ba1 140.44(13) . . ?
B3 O9 Ba2 81.0(2) . 2_766 ?
Cd1 O9 Ba2 105.24(11) . 2_766 ?
Ba1 O9 Ba2 101.94(9) . 2_766 ?
O9 B3 O7 117.4(3) . . ?
O9 B3 O8 120.9(3) . . ?
O7 B3 O8 121.5(3) . . ?
O9 B3 Ba2 73.2(2) . 2_766 ?
O7 B3 Ba2 82.08(19) . 2_766 ?
O8 B3 Ba2 110.4(2) . 2_766 ?
O9 B3 Ba1 57.63(18) . . ?
O7 B3 Ba1 66.07(18) . . ?
O8 B3 Ba1 158.6(2) . . ?
Ba2 B3 Ba1 90.01(10) 2_766 . ?
O9 B3 Ba2 175.3(3) . 1_445 ?
O7 B3 Ba2 65.89(18) . 1_445 ?
O8 B3 Ba2 56.19(17) . 1_445 ?
Ba2 B3 Ba2 111.03(11) 2_766 1_445 ?
Ba1 B3 Ba2 123.39(12) . 1_445 ?
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
Ba1 O9 2.704(3) . ?
Ba1 O3 2.731(2) 2_666 ?
Ba1 O1 2.735(3) 2_666 ?
Ba1 O3 2.790(3) . ?
Ba1 O5 2.867(3) 2_766 ?
Ba1 O4 2.881(3) 1_554 ?
Ba1 O6 2.898(3) . ?
Ba1 O7 2.905(3) . ?
Ba1 O2 3.031(3) 2_666 ?
Ba1 B3 3.177(4) . ?
Ba1 B2 3.261(4) . ?
Ba1 B2 3.294(4) 2_766 ?
Cd1 O9 2.120(3) . ?
Cd1 O5 2.158(3) 1_444 ?
Cd1 O1 2.197(3) 1_444 ?
Cd1 O4 2.358(3) 2_656 ?
Cd1 B1 2.803(4) 1_444 ?
Cd1 Ba2 4.1196(14) 2_766 ?
Cd1 Ba2 4.1464(12) 2_666 ?
O1 B1 1.377(5) . ?
O1 Ba2 2.732(3) 2_777 ?
B1 O2 1.382(5) . ?
B1 O4 1.386(5) . ?
Ba2 O5 2.672(3) . ?
Ba2 O8 2.696(3) 2_666 ?
Ba2 O2 2.709(3) 1_665 ?
Ba2 O8 2.819(3) 1_665 ?
Ba2 O9 3.018(3) 2_766 ?
Ba2 O6 3.046(3) . ?
Ba2 O7 3.052(3) 1_665 ?
Ba2 O6 3.067(3) 2_776 ?
Ba2 B3 3.115(4) 2_766 ?
Ba2 O7 3.228(3) 2_766 ?
Ba2 B2 3.246(4) . ?
O2 Sc1 2.116(3) . ?
B2 O5 1.373(5) . ?
B2 O6 1.375(5) . ?
B2 O3 1.382(5) . ?
Sc1 O7 2.079(3) . ?
Sc1 O6 2.098(3) 2_766 ?
Sc1 O8 2.099(2) 2_656 ?
Sc1 O3 2.103(3) . ?
Sc1 O4 2.190(3) 2_767 ?
O8 B3 1.380(5) . ?
O7 B3 1.380(5) . ?
O9 B3 1.370(5) . ?
