#------------------------------------------------------------------------------
#$Date: 2022-03-24 01:54:39 +0200 (Thu, 24 Mar 2022) $
#$Revision: 273942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709811.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_7709811
loop_
_publ_author_name
'Chen, Xuean'
'Zhang, Jinyuan'
'Xiao, Weiqiang'
'Song, Xiaoyan'
_publ_section_title
;
 Two new rare-earth borates Sr2Tb3B27-\dO46 and Ba2Eu3B27-\dO46 (δ =
 2/3): Syntheses, crystal structures, and luminescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04257B
_journal_year                    2022
_chemical_formula_sum            'B26.33 O46 Sr2 Tb3'
_chemical_formula_weight         1672.66
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.74680(1)
_cell_length_b                   7.74680(1)
_cell_length_c                   46.3657(5)
_cell_measurement_reflns_used    30372
_cell_measurement_temperature    292.6(3)
_cell_measurement_theta_max      36.1750
_cell_measurement_theta_min      3.5740
_cell_volume                     2409.75(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            26004
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.493
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.458
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312.1
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.224
_refine_diff_density_min         -4.632
_refine_diff_density_rms         0.320
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     793
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0474
_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)+(0.0413P)²+101.8185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3919
_reflns_number_total             4206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04257b2.cif
_cod_data_source_block           SrTbBO
_cod_database_code               7709811
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.636
_oxdiff_exptl_absorpt_empirical_full_max 2.122
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Sr1 Sr 0.000000 0.000000 0.07410(13) 0.0253(4) Uani 1 3 d S T P . .
Sr2 Sr 0.000000 0.000000 0.92588(13) 0.0257(4) Uani 1 3 d S T P . .
Tb1 Tb 0.000000 0.000000 0.16633(2) 0.00938(16) Uani 1 3 d S T P . .
Tb2 Tb 0.000000 0.000000 0.83453(2) 0.0095(3) Uani 1 3 d S T P . .
Tb3 Tb 0.000000 0.000000 0.49886(2) 0.0085(2) Uani 1 3 d S T P . .
B1 B -0.3358(18) 0.0012(19) 0.8771(7) 0.0116(17) Uani 1 1 d . U . . .
B2 B 0.3370(18) -0.0013(18) 0.8771(8) 0.0112(18) Uani 1 1 d . U . . .
B3 B -0.0007(19) -0.3369(19) 0.1228(8) 0.0134(18) Uani 1 1 d . U . . .
B4 B -0.337(2) -0.3385(19) 0.1228(8) 0.0141(18) Uani 1 1 d . U . . .
B5 B -0.498(2) 0.000(2) 0.9221(3) 0.0164(16) Uani 1 1 d . U . . .
B6 B -0.004(2) -0.501(2) 0.0775(3) 0.0180(16) Uani 1 1 d . U . . .
B7 B -0.399(3) 0.009(3) 0.9737(4) 0.034(2) Uani 1 1 d . U . . .
B8 B -0.012(3) -0.412(3) 0.0258(4) 0.033(2) Uani 1 1 d . U . . .
B9 B -0.148(3) 0.000000 0.0012(5) 0.032(2) Uani 0.7778 1 d . U P . .
O1 O 0.000000 0.000000 -0.0067(4) 0.0296(17) Uani 1 3 d S TU P . .
O2 O -0.0025(13) -0.3475(14) 0.0913(5) 0.0145(16) Uani 1 1 d . U . . .
O3 O 0.3444(13) -0.0018(13) 0.9085(5) 0.0141(16) Uani 1 1 d . U . . .
O4 O -0.3480(13) -0.0016(13) 0.9083(4) 0.0144(16) Uani 1 1 d . U . . .
O5 O -0.3452(14) -0.3455(13) 0.0912(4) 0.0133(15) Uani 1 1 d . U . . .
O6 O -0.1327(11) -0.2651(11) 0.53072(15) 0.0100(12) Uani 1 1 d . . . . .
O7 O -0.1299(12) 0.1276(12) 0.86793(16) 0.0137(12) Uani 1 1 d . U . . .
O8 O -0.5278(19) -0.0514(18) 0.9999(3) 0.042(2) Uani 1 1 d . U . . .
O9 O -0.3980(11) -0.1991(12) 0.86490(16) 0.0122(11) Uani 1 1 d . U . . .
O10 O 0.0274(18) -0.4886(18) 0.0480(3) 0.0330(19) Uani 1 1 d . U . . .
O11 O -0.242(2) 0.002(2) 0.9739(3) 0.046(2) Uani 1 1 d . U . . .
O12 O -0.5123(18) -0.0262(19) 0.9517(3) 0.035(2) Uani 1 1 d . U . . .
O13 O -0.0011(19) -0.245(2) 0.0266(3) 0.043(2) Uani 1 1 d . U . . .
O14 O 0.2017(12) -0.1990(12) 0.13404(16) 0.0133(11) Uani 1 1 d . U . . .
O15 O -0.1279(12) -0.2574(12) 0.13218(17) 0.0144(12) Uani 1 1 d . U . . .
O16 O -0.4669(12) -0.5325(12) 0.13607(16) 0.0124(11) Uani 1 1 d . U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O5 Sr1 O5 112.2(4) . 3 ?
O5 Sr1 O5 112.2(4) . 2 ?
O5 Sr1 O5 112.2(4) 3 2 ?
O5 Sr1 O2 56.9(2) . . ?
O5 Sr1 O2 146.9(6) 3 . ?
O5 Sr1 O2 57.7(2) 2 . ?
O5 Sr1 O2 146.9(6) . 2 ?
O5 Sr1 O2 57.7(2) 3 2 ?
O5 Sr1 O2 56.9(2) 2 2 ?
O2 Sr1 O2 112.2(4) . 2 ?
O5 Sr1 O2 57.7(2) . 3 ?
O5 Sr1 O2 56.9(2) 3 3 ?
O5 Sr1 O2 146.9(6) 2 3 ?
O2 Sr1 O2 112.2(4) . 3 ?
O2 Sr1 O2 112.2(4) 2 3 ?
O5 Sr1 O13 84.6(4) . 3 ?
O5 Sr1 O13 84.3(4) 3 3 ?
O5 Sr1 O13 147.3(5) 2 3 ?
O2 Sr1 O13 121.8(4) . 3 ?
O2 Sr1 O13 122.0(4) 2 3 ?
O2 Sr1 O13 65.8(5) 3 3 ?
O5 Sr1 O13 147.3(5) . 2 ?
O5 Sr1 O13 84.6(4) 3 2 ?
O5 Sr1 O13 84.3(4) 2 2 ?
O2 Sr1 O13 122.0(4) . 2 ?
O2 Sr1 O13 65.8(5) 2 2 ?
O2 Sr1 O13 121.8(4) 3 2 ?
O13 Sr1 O13 68.9(4) 3 2 ?
O5 Sr1 O13 84.3(4) . . ?
O5 Sr1 O13 147.3(5) 3 . ?
O5 Sr1 O13 84.6(4) 2 . ?
O2 Sr1 O13 65.8(5) . . ?
O2 Sr1 O13 121.8(4) 2 . ?
O2 Sr1 O13 122.0(4) 3 . ?
O13 Sr1 O13 68.9(4) 3 . ?
O13 Sr1 O13 68.9(4) 2 . ?
O5 Sr1 O15 46.6(4) . . ?
O5 Sr1 O15 102.1(4) 3 . ?
O5 Sr1 O15 76.1(4) 2 . ?
O2 Sr1 O15 46.3(4) . . ?
O2 Sr1 O15 101.9(5) 2 . ?
O2 Sr1 O15 76.4(4) 3 . ?
O13 Sr1 O15 129.8(3) 3 . ?
O13 Sr1 O15 160.3(3) 2 . ?
O13 Sr1 O15 109.3(3) . . ?
O5 Sr1 O15 102.1(4) . 2 ?
O5 Sr1 O15 76.1(4) 3 2 ?
O5 Sr1 O15 46.6(4) 2 2 ?
O2 Sr1 O15 76.4(4) . 2 ?
O2 Sr1 O15 46.3(4) 2 2 ?
O2 Sr1 O15 101.9(5) 3 2 ?
O13 Sr1 O15 160.3(3) 3 2 ?
O13 Sr1 O15 109.3(3) 2 2 ?
O13 Sr1 O15 129.8(3) . 2 ?
O15 Sr1 O15 55.7(3) . 2 ?
O5 Sr1 O15 76.1(4) . 3 ?
O5 Sr1 O15 46.6(4) 3 3 ?
O5 Sr1 O15 102.1(4) 2 3 ?
O2 Sr1 O15 101.9(5) . 3 ?
O2 Sr1 O15 76.4(4) 2 3 ?
O2 Sr1 O15 46.3(4) 3 3 ?
O13 Sr1 O15 109.3(3) 3 3 ?
O13 Sr1 O15 129.8(3) 2 3 ?
O13 Sr1 O15 160.3(3) . 3 ?
O15 Sr1 O15 55.7(3) . 3 ?
O15 Sr1 O15 55.7(3) 2 3 ?
O3 Sr2 O3 112.0(4) 3 2 ?
O3 Sr2 O3 112.0(4) 3 . ?
O3 Sr2 O3 112.0(4) 2 . ?
O3 Sr2 O4 56.7(3) 3 . ?
O3 Sr2 O4 57.7(3) 2 . ?
O3 Sr2 O4 146.4(6) . . ?
O3 Sr2 O4 146.4(6) 3 3 ?
O3 Sr2 O4 56.7(3) 2 3 ?
O3 Sr2 O4 57.7(3) . 3 ?
O4 Sr2 O4 112.0(4) . 3 ?
O3 Sr2 O4 57.7(3) 3 2 ?
O3 Sr2 O4 146.4(6) 2 2 ?
O3 Sr2 O4 56.7(3) . 2 ?
O4 Sr2 O4 112.0(4) . 2 ?
O4 Sr2 O4 112.0(4) 3 2 ?
O3 Sr2 O11 84.9(5) 3 . ?
O3 Sr2 O11 84.9(5) 2 . ?
O3 Sr2 O11 147.1(5) . . ?
O4 Sr2 O11 66.6(5) . . ?
O4 Sr2 O11 121.7(4) 3 . ?
O4 Sr2 O11 122.4(4) 2 . ?
O3 Sr2 O11 147.1(5) 3 3 ?
O3 Sr2 O11 85.0(5) 2 3 ?
O3 Sr2 O11 84.9(5) . 3 ?
O4 Sr2 O11 122.4(4) . 3 ?
O4 Sr2 O11 66.6(5) 3 3 ?
O4 Sr2 O11 121.7(4) 2 3 ?
O11 Sr2 O11 68.1(5) . 3 ?
O3 Sr2 O11 84.9(5) 3 2 ?
O3 Sr2 O11 147.1(5) 2 2 ?
O3 Sr2 O11 85.0(4) . 2 ?
O4 Sr2 O11 121.7(4) . 2 ?
O4 Sr2 O11 122.4(4) 3 2 ?
O4 Sr2 O11 66.6(5) 2 2 ?
O11 Sr2 O11 68.1(5) . 2 ?
O11 Sr2 O11 68.1(5) 3 2 ?
O3 Sr2 O1 106.8(4) 3 1_556 ?
O3 Sr2 O1 106.8(4) 2 1_556 ?
O3 Sr2 O1 106.8(4) . 1_556 ?
O4 Sr2 O1 106.8(4) . 1_556 ?
O4 Sr2 O1 106.8(4) 3 1_556 ?
O4 Sr2 O1 106.8(4) 2 1_556 ?
O11 Sr2 O1 40.3(3) . 1_556 ?
O11 Sr2 O1 40.3(3) 3 1_556 ?
O11 Sr2 O1 40.3(3) 2 1_556 ?
O3 Sr2 O7 46.4(4) 3 2 ?
O3 Sr2 O7 102.0(5) 2 2 ?
O3 Sr2 O7 75.6(4) . 2 ?
O4 Sr2 O7 75.9(4) . 2 ?
O4 Sr2 O7 101.8(4) 3 2 ?
O4 Sr2 O7 46.2(4) 2 2 ?
O11 Sr2 O7 130.2(3) . 2 ?
O11 Sr2 O7 160.5(3) 3 2 ?
O11 Sr2 O7 109.7(3) 2 2 ?
O1 Sr2 O7 147.26(15) 1_556 2 ?
O3 Sr2 O7 102.0(5) 3 3 ?
O3 Sr2 O7 75.6(4) 2 3 ?
O3 Sr2 O7 46.4(4) . 3 ?
O4 Sr2 O7 101.8(4) . 3 ?
O4 Sr2 O7 46.2(4) 3 3 ?
O4 Sr2 O7 75.9(4) 2 3 ?
O11 Sr2 O7 160.5(3) . 3 ?
O11 Sr2 O7 109.7(4) 3 3 ?
O11 Sr2 O7 130.2(3) 2 3 ?
O1 Sr2 O7 147.26(16) 1_556 3 ?
O7 Sr2 O7 55.9(3) 2 3 ?
O9 Tb1 O9 84.0(3) 4_554 6_444 ?
O9 Tb1 O9 84.0(3) 4_554 5_454 ?
O9 Tb1 O9 84.0(3) 6_444 5_454 ?
O9 Tb1 O15 135.7(3) 4_554 3 ?
O9 Tb1 O15 135.4(3) 6_444 3 ?
O9 Tb1 O15 81.9(3) 5_454 3 ?
O9 Tb1 O15 81.9(3) 4_554 2 ?
O9 Tb1 O15 135.7(3) 6_444 2 ?
O9 Tb1 O15 135.4(3) 5_454 2 ?
O15 Tb1 O15 79.3(3) 3 2 ?
O9 Tb1 O15 135.4(3) 4_554 . ?
O9 Tb1 O15 81.9(3) 6_444 . ?
O9 Tb1 O15 135.7(3) 5_454 . ?
O15 Tb1 O15 79.3(3) 3 . ?
O15 Tb1 O15 79.3(3) 2 . ?
O9 Tb1 Sr1 129.38(19) 4_554 . ?
O9 Tb1 Sr1 129.38(19) 6_444 . ?
O9 Tb1 Sr1 129.38(18) 5_454 . ?
O15 Tb1 Sr1 47.5(2) 3 . ?
O15 Tb1 Sr1 47.5(2) 2 . ?
O15 Tb1 Sr1 47.5(2) . . ?
O7 Tb2 O7 80.3(3) . 3 ?
O7 Tb2 O7 80.3(3) . 2 ?
O7 Tb2 O7 80.3(3) 3 2 ?
O7 Tb2 O16 81.3(3) . 7 ?
O7 Tb2 O16 135.1(3) 3 7 ?
O7 Tb2 O16 135.6(3) 2 7 ?
O7 Tb2 O16 135.1(3) . 8_445 ?
O7 Tb2 O16 135.6(3) 3 8_445 ?
O7 Tb2 O16 81.3(3) 2 8_445 ?
O16 Tb2 O16 84.0(3) 7 8_445 ?
O7 Tb2 O16 135.6(3) . 9_545 ?
O7 Tb2 O16 81.3(3) 3 9_545 ?
O7 Tb2 O16 135.1(3) 2 9_545 ?
O16 Tb2 O16 84.0(3) 7 9_545 ?
O16 Tb2 O16 84.0(3) 8_445 9_545 ?
O7 Tb2 Sr2 48.12(19) . . ?
O7 Tb2 Sr2 48.1(2) 3 . ?
O7 Tb2 Sr2 48.12(19) 2 . ?
O16 Tb2 Sr2 129.39(19) 7 . ?
O16 Tb2 Sr2 129.39(19) 8_445 . ?
O16 Tb2 Sr2 129.39(19) 9_545 . ?
O14 Tb3 O14 84.2(3) 5_445 6 ?
O14 Tb3 O14 84.2(3) 5_445 4_455 ?
O14 Tb3 O14 84.2(3) 6 4_455 ?
O14 Tb3 O6 79.0(3) 5_445 . ?
O14 Tb3 O6 134.4(3) 6 . ?
O14 Tb3 O6 134.8(3) 4_455 . ?
O14 Tb3 O6 134.8(3) 5_445 2 ?
O14 Tb3 O6 79.0(3) 6 2 ?
O14 Tb3 O6 134.4(3) 4_455 2 ?
O6 Tb3 O6 83.6(3) . 2 ?
O14 Tb3 O6 134.4(3) 5_445 3 ?
O14 Tb3 O6 134.8(3) 6 3 ?
O14 Tb3 O6 79.0(3) 4_455 3 ?
O6 Tb3 O6 83.6(3) . 3 ?
O6 Tb3 O6 83.6(3) 2 3 ?
O4 B1 O7 110.0(16) . . ?
O4 B1 O6 111.4(14) . 4_455 ?
O7 B1 O6 110.8(16) . 4_455 ?
O4 B1 O9 112.3(15) . . ?
O7 B1 O9 105.4(14) . . ?
O6 B1 O9 106.8(16) 4_455 . ?
O4 B1 Sr2 52.3(7) . . ?
O7 B1 Sr2 67.6(9) . . ?
O6 B1 Sr2 156.7(14) 4_455 . ?
O9 B1 Sr2 95.6(8) . . ?
O3 B2 O6 112.2(15) . 4 ?
O3 B2 O9 113.0(15) . 2 ?
O6 B2 O9 107.6(17) 4 2 ?
O3 B2 O7 108.5(16) . 3 ?
O6 B2 O7 109.8(15) 4 3 ?
O9 B2 O7 105.5(14) 2 3 ?
O3 B2 Sr2 51.5(7) . . ?
O6 B2 Sr2 156.2(14) 4 . ?
O9 B2 Sr2 95.6(9) 2 . ?
O7 B2 Sr2 67.3(9) 3 . ?
O2 B3 O15 109.2(17) . . ?
O2 B3 O16 111.6(15) . 3_545 ?
O15 B3 O16 110.9(17) . 3_545 ?
O2 B3 O14 111.6(16) . . ?
O15 B3 O14 106.6(15) . . ?
O16 B3 O14 106.9(17) 3_545 . ?
O2 B3 Sr1 52.0(7) . . ?
O15 B3 Sr1 67.8(10) . . ?
O16 B3 Sr1 157.3(15) 3_545 . ?
O14 B3 Sr1 94.8(9) . . ?
O16 B4 O5 112.8(15) . . ?
O16 B4 O14 106.4(17) . 3 ?
O5 B4 O14 110.8(15) . 3 ?
O16 B4 O15 111.0(17) . . ?
O5 B4 O15 109.3(17) . . ?
O14 B4 O15 106.2(15) 3 . ?
O16 B4 Sr1 157.9(15) . . ?
O5 B4 Sr1 51.6(7) . . ?
O14 B4 Sr1 94.8(9) 3 . ?
O15 B4 Sr1 67.6(10) . . ?
O4 B5 O3 123.9(15) . 1_455 ?
O4 B5 O12 118.4(14) . . ?
O3 B5 O12 117.0(14) 1_455 . ?
O2 B6 O5 123.8(15) . 3_545 ?
O2 B6 O10 119.0(15) . . ?
O5 B6 O10 116.2(14) 3_545 . ?
O11 B7 O12 124.8(17) . . ?
O11 B7 O8 119.6(15) . . ?
O12 B7 O8 107.7(15) . . ?
O13 B8 O10 122.4(16) . . ?
O13 B8 O8 121.0(15) . 2_554 ?
O10 B8 O8 107.1(16) . 2_554 ?
O1 B9 O13 140(2) . 3 ?
O1 B9 O11 102.6(17) . 1_554 ?
O13 B9 O11 117.3(18) 3 1_554 ?
O1 B9 B9 34.4(6) . 3 ?
O13 B9 B9 117.5(10) 3 3 ?
O11 B9 B9 115.6(9) 1_554 3 ?
O1 B9 B9 34.4(6) . 2 ?
O13 B9 B9 117.8(9) 3 2 ?
O11 B9 B9 116.1(10) 1_554 2 ?
B9 B9 B9 60.001(2) 3 2 ?
B9 O1 B9 111.3(12) . 3 ?
B9 O1 B9 111.3(12) . 2 ?
B9 O1 B9 111.2(12) 3 2 ?
B9 O1 Sr2 107.6(13) . 1_554 ?
B9 O1 Sr2 107.6(13) 3 1_554 ?
B9 O1 Sr2 107.6(13) 2 1_554 ?
B6 O2 B3 121.3(13) . . ?
B6 O2 Sr1 135.1(14) . . ?
B3 O2 Sr1 103.6(8) . . ?
B5 O3 B2 119.9(12) 1_655 . ?
B5 O3 Sr2 135.6(14) 1_655 . ?
B2 O3 Sr2 104.5(8) . . ?
B5 O4 B1 121.8(12) . . ?
B5 O4 Sr2 134.7(13) . . ?
B1 O4 Sr2 103.5(7) . . ?
B6 O5 B4 120.1(13) 2_445 . ?
B6 O5 Sr1 135.7(13) 2_445 . ?
B4 O5 Sr1 104.2(8) . . ?
B2 O6 B1 118.0(14) 7_444 7_544 ?
B2 O6 Tb3 120.5(9) 7_444 . ?
B1 O6 Tb3 119.7(9) 7_544 . ?
B1 O7 B2 124.8(13) . 2 ?
B1 O7 Tb2 118.1(10) . . ?
B2 O7 Tb2 117.0(10) 2 . ?
B1 O7 Sr2 87.4(12) . . ?
B2 O7 Sr2 87.2(12) 2 . ?
Tb2 O7 Sr2 99.1(3) . . ?
B8 O8 B7 108.9(13) 3_556 . ?
B2 O9 B1 123.7(15) 3 . ?
B2 O9 Tb1 117.0(9) 3 7_445 ?
B1 O9 Tb1 117.3(9) . 7_445 ?
B8 O10 B6 137.9(15) . . ?
B7 O11 B9 120.5(15) . 1_556 ?
B7 O11 Sr2 129.9(11) . . ?
B9 O11 Sr2 109.5(12) 1_556 . ?
B7 O12 B5 139.8(15) . . ?
B8 O13 B9 120.5(16) . 2 ?
B8 O13 Sr1 132.5(11) . . ?
B9 O13 Sr1 106.8(12) 2 . ?
B4 O14 B3 125.5(15) 2 . ?
B4 O14 Tb3 117.0(10) 2 7_544 ?
B3 O14 Tb3 116.4(10) . 7_544 ?
B3 O15 B4 123.9(13) . . ?
B3 O15 Tb1 118.1(11) . . ?
B4 O15 Tb1 118.0(11) . . ?
B3 O15 Sr1 87.1(13) . . ?
B4 O15 Sr1 87.1(13) . . ?
Tb1 O15 Sr1 99.9(3) . . ?
B4 O16 B3 118.5(15) . 2_445 ?
B4 O16 Tb2 119.6(10) . 4_444 ?
B3 O16 Tb2 119.4(9) 2_445 4_444 ?
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
Sr1 O5 2.790(11) . ?
Sr1 O5 2.790(11) 3 ?
Sr1 O5 2.790(11) 2 ?
Sr1 O2 2.798(11) . ?
Sr1 O2 2.798(11) 2 ?
Sr1 O2 2.798(11) 3 ?
Sr1 O13 2.906(14) 3 ?
Sr1 O13 2.906(14) 2 ?
Sr1 O13 2.906(14) . ?
Sr1 O15 3.199(9) . ?
Sr1 O15 3.199(10) 2 ?
Sr1 O15 3.199(9) 3 ?
Sr2 O3 2.794(11) 3 ?
Sr2 O3 2.794(11) 2 ?
Sr2 O3 2.794(11) . ?
Sr2 O4 2.810(11) . ?
Sr2 O4 2.810(11) 3 ?
Sr2 O4 2.810(11) 2 ?
Sr2 O11 2.916(14) . ?
Sr2 O11 2.916(15) 3 ?
Sr2 O11 2.916(14) 2 ?
Sr2 O1 3.126(17) 1_556 ?
Sr2 O7 3.194(9) 2 ?
Sr2 O7 3.194(9) 3 ?
Tb1 O9 2.332(8) 4_554 ?
Tb1 O9 2.332(8) 6_444 ?
Tb1 O9 2.332(8) 5_454 ?
Tb1 O15 2.343(8) 3 ?
Tb1 O15 2.343(8) 2 ?
Tb1 O15 2.343(8) . ?
Tb2 O7 2.320(7) . ?
Tb2 O7 2.320(8) 3 ?
Tb2 O7 2.320(8) 2 ?
Tb2 O16 2.324(7) 7 ?
Tb2 O16 2.324(7) 8_445 ?
Tb2 O16 2.324(7) 9_545 ?
Tb3 O14 2.306(8) 5_445 ?
Tb3 O14 2.306(8) 6 ?
Tb3 O14 2.306(7) 4_455 ?
Tb3 O6 2.312(7) . ?
Tb3 O6 2.312(7) 2 ?
Tb3 O6 2.312(7) 3 ?
B1 O4 1.45(4) . ?
B1 O7 1.457(17) . ?
B1 O6 1.475(19) 4_455 ?
B1 O9 1.487(19) . ?
B2 O3 1.45(4) . ?
B2 O6 1.471(19) 4 ?
B2 O9 1.47(2) 2 ?
B2 O7 1.490(17) 3 ?
B3 O2 1.46(4) . ?
B3 O15 1.465(18) . ?
B3 O16 1.47(2) 3_545 ?
B3 O14 1.48(2) . ?
B4 O16 1.46(2) . ?
B4 O5 1.46(4) . ?
B4 O14 1.472(19) 3 ?
B4 O15 1.478(19) . ?
B5 O4 1.334(19) . ?
B5 O3 1.366(19) 1_455 ?
B5 O12 1.385(15) . ?
B6 O2 1.34(2) . ?
B6 O5 1.36(2) 3_545 ?
B6 O10 1.384(17) . ?
B7 O11 1.25(3) . ?
B7 O12 1.28(2) . ?
B7 O8 1.49(2) . ?
B8 O13 1.25(3) . ?
B8 O10 1.30(2) . ?
B8 O8 1.47(2) 2_554 ?
B9 O1 1.20(2) . ?
B9 O13 1.40(3) 3 ?
B9 O11 1.46(3) 1_554 ?
B9 B9 1.99(4) 3 ?
B9 B9 1.99(4) 2 ?
