# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_31_1_1_1109_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2327205'
loop_
_audit_author_name
_audit_author_address
'Guanglian Sun'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Li Na2 O6 Y'
_chemical_formula_weight         259.45

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.321(4)
_cell_length_b                   8.886(5)
_cell_length_c                   9.707(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.37(2)
_cell_angle_gamma                90
_cell_volume                     540.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2752
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.46

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    10.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bulker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5388
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.120
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1236
_reflns_number_gt                1079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+0.8749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1236
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.84028(6) 0.10206(4) 0.35053(3) 0.00625(12) Uani 1 1 d . . . . .
Na02 Na -0.0072(3) 0.29820(17) 0.09764(16) 0.0166(4) Uani 1 1 d . . . . .
Na03 Na 0.1931(4) 0.4474(2) 0.39658(19) 0.0440(7) Uani 1 1 d . . . . .
O004 O 0.7035(4) 0.3364(3) 0.2406(3) 0.0093(5) Uani 1 1 d . . . . .
O005 O 0.1756(4) 0.2192(3) 0.3057(3) 0.0136(6) Uani 1 1 d . . . . .
O006 O 0.4833(4) 0.0626(3) 0.3198(3) 0.0139(6) Uani 1 1 d . . . . .
O007 O 0.1756(4) -0.0116(3) 0.4249(3) 0.0148(6) Uani 1 1 d . . . . .
O008 O 0.8053(5) 0.3190(3) 0.4847(3) 0.0126(6) Uani 1 1 d . . . . .
O009 O 0.6557(5) 0.5489(3) 0.3801(3) 0.0200(7) Uani 1 1 d . . . . .
B00A B 0.2830(7) 0.0911(4) 0.3509(4) 0.0066(8) Uani 1 1 d . . . . .
B00B B 0.7182(7) 0.4031(5) 0.3715(4) 0.0097(8) Uani 1 1 d . . . . .
Li0 Li 0.4257(13) 0.2552(9) 0.1694(7) 0.0230(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 O006 2.266(3) . ?
Y001 O009 2.291(3) 2_645 ?
Y001 O007 2.338(3) 3_656 ?
Y001 O008 2.352(3) . ?
Y001 O007 2.375(3) 1_655 ?
Y001 O004 2.447(3) . ?
Y001 O005 2.450(3) 1_655 ?
Y001 O004 2.523(3) 2_645 ?
Y001 B00B 2.776(4) 2_645 ?
Y001 B00B 2.798(4) . ?
Y001 B00A 2.800(5) 1_655 ?
Y001 Na02 3.256(2) 1_655 ?
Na02 O005 2.303(3) . ?
Na02 O009 2.427(3) 2_545 ?
Na02 O004 2.457(3) 1_455 ?
Na02 O006 2.480(3) 2 ?
Na02 O008 2.597(3) 4_565 ?
Na02 O007 2.723(3) 2 ?
Na02 Li0 2.763(9) . ?
Na02 B00A 2.766(4) 4_565 ?
Na02 O006 2.961(3) 4_565 ?
Na02 B00A 2.975(5) 2 ?
Na02 Na03 3.292(3) . ?
Na03 O005 2.208(3) . ?
Na03 O009 2.254(4) 3_666 ?
Na03 O008 2.374(3) 3_666 ?
Na03 O006 2.470(4) 2 ?
Na03 B00B 2.612(5) 3_666 ?
Na03 B00A 2.742(5) 2 ?
Na03 Li0 2.886(8) 2 ?
Na03 O008 2.929(4) 1_455 ?
Na03 B00B 3.006(6) 1_455 ?
Na03 Li0 3.282(8) . ?
O004 B00B 1.394(5) . ?
O004 Li0 1.942(9) . ?
O005 B00A 1.368(5) . ?
O005 Li0 2.211(8) . ?
O006 B00A 1.362(5) . ?
O006 Li0 2.248(8) . ?
O007 B00A 1.391(5) . ?
O007 Li0 2.322(8) 2_545 ?
O008 B00B 1.383(5) . ?
O008 Li0 1.970(8) 4_666 ?
O009 B00B 1.360(5) . ?
B00A Li0 2.539(8) . ?
B00B Li0 2.840(9) . ?

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
O006 Y001 O009 88.57(11) . 2_645 ?
O006 Y001 O007 84.75(10) . 3_656 ?
O009 Y001 O007 147.94(11) 2_645 3_656 ?
O006 Y001 O008 92.12(10) . . ?
O009 Y001 O008 136.34(9) 2_645 . ?
O007 Y001 O008 75.34(10) 3_656 . ?
O006 Y001 O007 144.01(10) . 1_655 ?
O009 Y001 O007 95.04(11) 2_645 1_655 ?
O007 Y001 O007 73.38(11) 3_656 1_655 ?
O008 Y001 O007 108.91(10) . 1_655 ?
O006 Y001 O004 77.53(10) . . ?
O009 Y001 O004 78.29(10) 2_645 . ?
O007 Y001 O004 130.11(9) 3_656 . ?
O008 Y001 O004 59.40(9) . . ?
O007 Y001 O004 138.26(9) 1_655 . ?
O006 Y001 O005 155.82(10) . 1_655 ?
O009 Y001 O005 78.22(10) 2_645 1_655 ?
O007 Y001 O005 116.96(10) 3_656 1_655 ?
O008 Y001 O005 83.99(10) . 1_655 ?
O007 Y001 O005 58.40(10) 1_655 1_655 ?
O004 Y001 O005 79.99(10) . 1_655 ?
O006 Y001 O004 75.30(9) . 2_645 ?
O009 Y001 O004 58.60(9) 2_645 2_645 ?
O007 Y001 O004 89.40(10) 3_656 2_645 ?
O008 Y001 O004 161.19(9) . 2_645 ?
O007 Y001 O004 76.24(10) 1_655 2_645 ?
O004 Y001 O004 128.80(4) . 2_645 ?
O005 Y001 O004 113.18(9) 1_655 2_645 ?
O006 Y001 B00B 76.57(12) . 2_645 ?
O009 Y001 B00B 29.19(11) 2_645 2_645 ?
O007 Y001 B00B 119.20(12) 3_656 2_645 ?
O008 Y001 B00B 159.92(11) . 2_645 ?
O007 Y001 B00B 89.41(12) 1_655 2_645 ?
O004 Y001 B00B 101.49(11) . 2_645 ?
O005 Y001 B00B 99.49(12) 1_655 2_645 ?
O004 Y001 B00B 30.03(10) 2_645 2_645 ?
O006 Y001 B00B 83.02(12) . . ?
O009 Y001 B00B 107.81(12) 2_645 . ?
O007 Y001 B00B 102.44(11) 3_656 . ?
O008 Y001 B00B 29.56(11) . . ?
O007 Y001 B00B 128.91(12) 1_655 . ?
O004 Y001 B00B 29.88(11) . . ?
O005 Y001 B00B 81.93(11) 1_655 . ?
O004 Y001 B00B 154.25(11) 2_645 . ?
B00B Y001 B00B 130.91(7) 2_645 . ?
O006 Y001 B00A 166.77(11) . 1_655 ?
O009 Y001 B00A 81.82(12) 2_645 1_655 ?
O007 Y001 B00A 98.59(11) 3_656 1_655 ?
O008 Y001 B00A 101.11(11) . 1_655 ?
O007 Y001 B00A 29.77(10) 1_655 1_655 ?
O004 Y001 B00A 109.10(10) . 1_655 ?
O005 Y001 B00A 29.26(10) 1_655 1_655 ?
O004 Y001 B00A 91.87(10) 2_645 1_655 ?
B00B Y001 B00A 90.72(12) 2_645 1_655 ?
B00B Y001 B00A 108.54(12) . 1_655 ?
O006 Y001 Na02 111.71(8) . 1_655 ?
O009 Y001 Na02 48.11(8) 2_645 1_655 ?
O007 Y001 Na02 159.95(8) 3_656 1_655 ?
O008 Y001 Na02 92.11(8) . 1_655 ?
O007 Y001 Na02 96.76(8) 1_655 1_655 ?
O004 Y001 Na02 48.53(7) . 1_655 ?
O005 Y001 Na02 44.92(7) 1_655 1_655 ?
O004 Y001 Na02 105.44(7) 2_645 1_655 ?
B00B Y001 Na02 77.20(10) 2_645 1_655 ?
B00B Y001 Na02 69.78(9) . 1_655 ?
B00A Y001 Na02 68.09(9) 1_655 1_655 ?
O005 Na02 O009 78.47(11) . 2_545 ?
O005 Na02 O004 82.71(11) . 1_455 ?
O009 Na02 O004 75.60(10) 2_545 1_455 ?
O005 Na02 O006 90.13(11) . 2 ?
O009 Na02 O006 147.57(12) 2_545 2 ?
O004 Na02 O006 72.87(10) 1_455 2 ?
O005 Na02 O008 85.69(11) . 4_565 ?
O009 Na02 O008 89.74(11) 2_545 4_565 ?
O004 Na02 O008 162.85(10) 1_455 4_565 ?
O006 Na02 O008 119.87(11) 2 4_565 ?
O005 Na02 O007 87.40(11) . 2 ?
O009 Na02 O007 152.17(12) 2_545 2 ?
O004 Na02 O007 126.58(11) 1_455 2 ?
O006 Na02 O007 54.73(9) 2 2 ?
O008 Na02 O007 65.16(10) 4_565 2 ?
O005 Na02 Li0 50.76(17) . . ?
O009 Na02 Li0 103.49(19) 2_545 . ?
O004 Na02 Li0 131.43(18) 1_455 . ?
O006 Na02 Li0 91.85(18) 2 . ?
O008 Na02 Li0 42.99(17) 4_565 . ?
O007 Na02 Li0 50.08(17) 2 . ?
O005 Na02 B00A 176.80(13) . 4_565 ?
O009 Na02 B00A 104.69(13) 2_545 4_565 ?
O004 Na02 B00A 97.53(13) 1_455 4_565 ?
O006 Na02 B00A 86.89(12) 2 4_565 ?
O008 Na02 B00A 94.76(12) 4_565 4_565 ?
O007 Na02 B00A 89.92(12) 2 4_565 ?
Li0 Na02 B00A 128.11(18) . 4_565 ?
O005 Na02 O006 151.06(12) . 4_565 ?
O009 Na02 O006 119.98(10) 2_545 4_565 ?
O004 Na02 O006 121.80(10) 1_455 4_565 ?
O006 Na02 O006 83.79(10) 2 4_565 ?
O008 Na02 O006 73.18(9) 4_565 4_565 ?
O007 Na02 O006 66.02(9) 2 4_565 ?
Li0 Na02 O006 101.04(17) . 4_565 ?
B00A Na02 O006 27.25(10) 4_565 4_565 ?
O005 Na02 B00A 86.83(12) . 2 ?
O009 Na02 B00A 164.84(12) 2_545 2 ?
O004 Na02 B00A 99.04(12) 1_455 2 ?
O006 Na02 B00A 27.02(10) 2 2 ?
O008 Na02 B00A 92.87(12) 4_565 2 ?
O007 Na02 B00A 27.82(10) 2 2 ?
Li0 Na02 B00A 69.13(19) . 2 ?
B00A Na02 B00A 89.98(13) 4_565 2 ?
O006 Na02 B00A 74.99(10) 4_565 2 ?
O005 Na02 Y001 48.68(8) . 1_455 ?
O009 Na02 Y001 44.66(7) 2_545 1_455 ?
O004 Na02 Y001 48.27(7) 1_455 1_455 ?
O006 Na02 Y001 105.96(9) 2 1_455 ?
O008 Na02 Y001 114.75(8) 4_565 1_455 ?
O007 Na02 Y001 134.28(8) 2 1_455 ?
Li0 Na02 Y001 96.62(16) . 1_455 ?
B00A Na02 Y001 133.46(11) 4_565 1_455 ?
O006 Na02 Y001 159.56(8) 4_565 1_455 ?
B00A Na02 Y001 121.49(9) 2 1_455 ?
O005 Na02 Na03 42.02(8) . . ?
O009 Na02 Na03 113.49(9) 2_545 . ?
O004 Na02 Na03 71.12(9) 1_455 . ?
O006 Na02 Na03 48.18(8) 2 . ?
O008 Na02 Na03 107.84(10) 4_565 . ?
O007 Na02 Na03 66.91(8) 2 . ?
Li0 Na02 Na03 64.96(17) . . ?
B00A Na02 Na03 135.06(11) 4_565 . ?
O006 Na02 Na03 126.53(9) 4_565 . ?
B00A Na02 Na03 51.58(9) 2 . ?
Y001 Na02 Na03 70.64(6) 1_455 . ?
O005 Na03 O009 113.03(13) . 3_666 ?
O005 Na03 O008 173.63(14) . 3_666 ?
O009 Na03 O008 62.95(11) 3_666 3_666 ?
O005 Na03 O006 92.67(12) . 2 ?
O009 Na03 O006 154.28(13) 3_666 2 ?
O008 Na03 O006 91.37(12) 3_666 2 ?
O005 Na03 B00B 143.68(14) . 3_666 ?
O009 Na03 B00B 31.37(12) 3_666 3_666 ?
O008 Na03 B00B 31.75(11) 3_666 3_666 ?
O006 Na03 B00B 123.06(14) 2 3_666 ?
O005 Na03 B00A 94.77(13) . 2 ?
O009 Na03 B00A 140.48(16) 3_666 2 ?
O008 Na03 B00A 91.18(13) 3_666 2 ?
O006 Na03 B00A 29.72(11) 2 2 ?
B00B Na03 B00A 119.21(15) 3_666 2 ?
O005 Na03 Li0 141.52(19) . 2 ?
O009 Na03 Li0 105.41(18) 3_666 2 ?
O008 Na03 Li0 42.61(16) 3_666 2 ?
O006 Na03 Li0 48.88(16) 2 2 ?
B00B Na03 Li0 74.35(18) 3_666 2 ?
B00A Na03 Li0 53.56(17) 2 2 ?
O005 Na03 O008 76.00(11) . 1_455 ?
O009 Na03 O008 89.57(13) 3_666 1_455 ?
O008 Na03 O008 98.66(11) 3_666 1_455 ?
O006 Na03 O008 96.10(12) 2 1_455 ?
B00B Na03 O008 92.39(13) 3_666 1_455 ?
B00A Na03 O008 125.41(13) 2 1_455 ?
Li0 Na03 O008 103.31(19) 2 1_455 ?
O005 Na03 B00B 81.32(13) . 1_455 ?
O009 Na03 B00B 112.06(15) 3_666 1_455 ?
O008 Na03 B00B 95.51(13) 3_666 1_455 ?
O006 Na03 B00B 69.41(12) 2 1_455 ?
B00B Na03 B00B 103.77(14) 3_666 1_455 ?
B00A Na03 B00B 99.01(14) 2 1_455 ?
Li0 Na03 B00B 83.0(2) 2 1_455 ?
O008 Na03 B00B 26.91(10) 1_455 1_455 ?
O005 Na03 Li0 42.06(15) . . ?
O009 Na03 Li0 118.84(18) 3_666 . ?
O008 Na03 Li0 143.78(18) 3_666 . ?
O006 Na03 Li0 80.60(16) 2 . ?
B00B Na03 Li0 141.1(2) 3_666 . ?
B00A Na03 Li0 64.80(17) 2 . ?
Li0 Na03 Li0 118.05(15) 2 . ?
O008 Na03 Li0 117.21(16) 1_455 . ?
B00B Na03 Li0 113.97(17) 1_455 . ?
O005 Na03 Na02 44.29(8) . . ?
O009 Na03 Na02 157.10(11) 3_666 . ?
O008 Na03 Na02 139.23(10) 3_666 . ?
O006 Na03 Na02 48.45(8) 2 . ?
B00B Na03 Na02 168.57(14) 3_666 . ?
B00A Na03 Na02 58.24(10) 2 . ?
Li0 Na03 Na02 97.24(17) 2 . ?
O008 Na03 Na02 81.88(9) 1_455 . ?
B00B Na03 Na02 66.97(10) 1_455 . ?
Li0 Na03 Na02 49.70(15) . . ?
O005 Na03 Na02 68.30(10) . 4_666 ?
O009 Na03 Na02 46.43(8) 3_666 4_666 ?
O008 Na03 Na02 108.66(10) 3_666 4_666 ?
O006 Na03 Na02 157.76(10) 2 4_666 ?
B00B Na03 Na02 77.67(11) 3_666 4_666 ?
B00A Na03 Na02 136.36(13) 2 4_666 ?
Li0 Na03 Na02 149.16(18) 2 4_666 ?
O008 Na03 Na02 90.47(9) 1_455 4_666 ?
B00B Na03 Na02 116.51(11) 1_455 4_666 ?
Li0 Na03 Na02 77.50(15) . 4_666 ?
Na02 Na03 Na02 112.10(7) . 4_666 ?
B00B O004 Li0 115.7(3) . . ?
B00B O004 Y001 89.2(2) . . ?
Li0 O004 Y001 95.2(3) . . ?
B00B O004 Na02 127.3(2) . 1_655 ?
Li0 O004 Na02 116.9(3) . 1_655 ?
Y001 O004 Na02 83.20(9) . 1_655 ?
B00B O004 Y001 85.1(2) . 2_655 ?
Li0 O004 Y001 99.8(3) . 2_655 ?
Y001 O004 Y001 164.97(12) . 2_655 ?
Na02 O004 Y001 89.28(9) 1_655 2_655 ?
B00A O005 Na03 129.6(2) . . ?
B00A O005 Li0 87.0(3) . . ?
Na03 O005 Li0 95.9(2) . . ?
B00A O005 Na02 135.0(2) . . ?
Na03 O005 Na02 93.70(12) . . ?
Li0 O005 Na02 75.4(2) . . ?
B00A O005 Y001 89.7(2) . 1_455 ?
Na03 O005 Y001 108.62(13) . 1_455 ?
Li0 O005 Y001 150.4(2) . 1_455 ?
Na02 O005 Y001 86.40(11) . 1_455 ?
B00A O006 Li0 85.7(3) . . ?
B00A O006 Y001 151.7(2) . . ?
Li0 O006 Y001 92.5(2) . . ?
B00A O006 Na03 86.3(2) . 2_545 ?
Li0 O006 Na03 75.3(2) . 2_545 ?
Y001 O006 Na03 120.64(13) . 2_545 ?
B00A O006 Na02 97.2(2) . 2_545 ?
Li0 O006 Na02 158.2(2) . 2_545 ?
Y001 O006 Na02 94.92(11) . 2_545 ?
Na03 O006 Na02 83.37(11) 2_545 2_545 ?
B00A O006 Na02 68.4(2) . 4_666 ?
Li0 O006 Na02 104.8(2) . 4_666 ?
Y001 O006 Na02 84.93(10) . 4_666 ?
Na03 O006 Na02 154.42(14) 2_545 4_666 ?
Na02 O006 Na02 96.21(10) 2_545 4_666 ?
B00A O007 Li0 120.7(3) . 2_545 ?
B00A O007 Y001 142.1(2) . 3_656 ?
Li0 O007 Y001 91.0(2) 2_545 3_656 ?
B00A O007 Y001 92.3(2) . 1_455 ?
Li0 O007 Y001 94.0(2) 2_545 1_455 ?
Y001 O007 Y001 106.62(11) 3_656 1_455 ?
B00A O007 Na02 86.2(2) . 2_545 ?
Li0 O007 Na02 65.9(2) 2_545 2_545 ?
Y001 O007 Na02 89.26(10) 3_656 2_545 ?
Y001 O007 Na02 154.93(13) 1_455 2_545 ?
B00B O008 Li0 166.4(3) . 4_666 ?
B00B O008 Y001 93.4(2) . . ?
Li0 O008 Y001 100.2(2) 4_666 . ?
B00B O008 Na03 83.7(2) . 3_666 ?
Li0 O008 Na03 82.7(2) 4_666 3_666 ?
Y001 O008 Na03 172.08(14) . 3_666 ?
B00B O008 Na02 107.8(2) . 4_666 ?
Li0 O008 Na02 73.0(3) 4_666 4_666 ?
Y001 O008 Na02 92.06(10) . 4_666 ?
Na03 O008 Na02 95.85(12) 3_666 4_666 ?
B00B O008 Na03 79.6(2) . 1_655 ?
Li0 O008 Na03 99.0(3) 4_666 1_655 ?
Y001 O008 Na03 90.91(9) . 1_655 ?
Na03 O008 Na03 81.34(11) 3_666 1_655 ?
Na02 O008 Na03 171.81(12) 4_666 1_655 ?
B00B O009 Na03 89.0(2) . 3_666 ?
B00B O009 Y001 95.6(2) . 2_655 ?
Na03 O009 Y001 151.64(18) 3_666 2_655 ?
B00B O009 Na02 173.6(3) . 2 ?
Na03 O009 Na02 91.26(11) 3_666 2 ?
Y001 O009 Na02 87.23(10) 2_655 2 ?
O006 B00A O005 121.4(3) . . ?
O006 B00A O007 121.4(3) . . ?
O005 B00A O007 117.2(3) . . ?
O006 B00A Li0 62.0(3) . . ?
O005 B00A Li0 60.4(3) . . ?
O007 B00A Li0 167.2(3) . . ?
O006 B00A Na03 64.0(2) . 2_545 ?
O005 B00A Na03 100.8(2) . 2_545 ?
O007 B00A Na03 103.4(2) . 2_545 ?
Li0 B00A Na03 66.1(2) . 2_545 ?
O006 B00A Na02 84.4(2) . 4_666 ?
O005 B00A Na02 98.4(2) . 4_666 ?
O007 B00A Na02 89.9(2) . 4_666 ?
Li0 B00A Na02 102.9(2) . 4_666 ?
Na03 B00A Na02 148.24(19) 2_545 4_666 ?
O006 B00A Y001 164.4(3) . 1_455 ?
O005 B00A Y001 61.0(2) . 1_455 ?
O007 B00A Y001 57.96(19) . 1_455 ?
Li0 B00A Y001 115.0(2) . 1_455 ?
Na03 B00A Y001 100.51(14) 2_545 1_455 ?
Na02 B00A Y001 110.91(14) 4_666 1_455 ?
O006 B00A Na02 55.81(18) . 2_545 ?
O005 B00A Na02 171.0(3) . 2_545 ?
O007 B00A Na02 65.95(19) . 2_545 ?
Li0 B00A Na02 114.5(2) . 2_545 ?
Na03 B00A Na02 70.18(11) 2_545 2_545 ?
Na02 B00A Na02 90.02(13) 4_666 2_545 ?
Y001 B00A Na02 119.01(14) 1_455 2_545 ?
O009 B00B O008 123.7(4) . . ?
O009 B00B O004 118.3(3) . . ?
O008 B00B O004 117.9(3) . . ?
O009 B00B Na03 59.6(2) . 3_666 ?
O008 B00B Na03 64.6(2) . 3_666 ?
O004 B00B Na03 169.5(3) . 3_666 ?
O009 B00B Y001 55.24(19) . 2_655 ?
O008 B00B Y001 163.9(3) . 2_655 ?
O004 B00B Y001 64.92(19) . 2_655 ?
Na03 B00B Y001 109.73(15) 3_666 2_655 ?
O009 B00B Y001 179.0(3) . . ?
O008 B00B Y001 57.05(18) . . ?
O004 B00B Y001 60.96(18) . . ?
Na03 B00B Y001 121.21(17) 3_666 . ?
Y001 B00B Y001 124.26(16) 2_655 . ?
O009 B00B Li0 108.3(3) . . ?
O008 B00B Li0 117.1(3) . . ?
O004 B00B Li0 38.0(2) . . ?
Na03 B00B Li0 151.6(2) 3_666 . ?
Y001 B00B Li0 75.43(19) 2_655 . ?
Y001 B00B Li0 70.64(19) . . ?
O009 B00B Na03 99.5(3) . 1_655 ?
O008 B00B Na03 73.4(2) . 1_655 ?
O004 B00B Na03 94.5(2) . 1_655 ?
Na03 B00B Na03 76.23(14) 3_666 1_655 ?
Y001 B00B Na03 90.67(13) 2_655 1_655 ?
Y001 B00B Na03 81.33(12) . 1_655 ?
Li0 B00B Na03 132.2(2) . 1_655 ?
O004 Li0 O008 132.4(4) . 4_565 ?
O004 Li0 O005 121.6(4) . . ?
O008 Li0 O005 105.9(4) 4_565 . ?
O004 Li0 O006 89.3(3) . . ?
O008 Li0 O006 110.4(4) 4_565 . ?
O005 Li0 O006 64.6(2) . . ?
O004 Li0 O007 90.0(3) . 2 ?
O008 Li0 O007 83.4(3) 4_565 2 ?
O005 Li0 O007 100.5(3) . 2 ?
O006 Li0 O007 161.6(4) . 2 ?
O004 Li0 B00A 110.6(3) . . ?
O008 Li0 B00A 108.0(3) 4_565 . ?
O005 Li0 B00A 32.57(15) . . ?
O006 Li0 B00A 32.34(15) . . ?
O007 Li0 B00A 132.9(4) 2 . ?
O004 Li0 Na02 149.3(4) . . ?
O008 Li0 Na02 64.0(2) 4_565 . ?
O005 Li0 Na02 53.8(2) . . ?
O006 Li0 Na02 110.0(3) . . ?
O007 Li0 Na02 64.1(2) 2 . ?
B00A Li0 Na02 80.0(2) . . ?
O004 Li0 B00B 26.25(16) . . ?
O008 Li0 B00B 157.7(4) 4_565 . ?
O005 Li0 B00B 96.1(3) . . ?
O006 Li0 B00B 82.4(3) . . ?
O007 Li0 B00B 88.9(3) 2 . ?
B00A Li0 B00B 92.5(3) . . ?
Na02 Li0 B00B 130.3(3) . . ?
O004 Li0 Na03 129.0(4) . 2_545 ?
O008 Li0 Na03 54.7(2) 4_565 2_545 ?
O005 Li0 Na03 79.1(2) . 2_545 ?
O006 Li0 Na03 55.86(19) . 2_545 ?
O007 Li0 Na03 135.0(3) 2 2_545 ?
B00A Li0 Na03 60.31(19) . 2_545 ?
Na02 Li0 Na03 81.6(2) . 2_545 ?
B00B Li0 Na03 136.0(3) . 2_545 ?
O004 Li0 Y001 48.4(2) . . ?
O008 Li0 Y001 122.8(3) 4_565 . ?
O005 Li0 Y001 101.8(3) . . ?
O006 Li0 Y001 43.98(16) . . ?
O007 Li0 Y001 138.3(3) 2 . ?
B00A Li0 Y001 73.7(2) . . ?
Na02 Li0 Y001 153.6(3) . . ?
B00B Li0 Y001 54.09(17) . . ?
Na03 Li0 Y001 83.8(2) 2_545 . ?
O004 Li0 Na03 91.7(3) . . ?
O008 Li0 Na03 129.2(4) 4_565 . ?
O005 Li0 Na03 42.00(16) . . ?
O006 Li0 Na03 90.5(2) . . ?
O007 Li0 Na03 71.1(2) 2 . ?
B00A Li0 Na03 66.6(2) . . ?
Na02 Li0 Na03 65.34(18) . . ?
B00B Li0 Na03 66.63(19) . . ?
Na03 Li0 Na03 121.1(2) 2_545 . ?
Y001 Li0 Na03 104.7(2) . . ?
O004 Li0 Y001 102.8(3) . 4_565 ?
O008 Li0 Y001 44.13(17) 4_565 4_565 ?
O005 Li0 Y001 124.7(3) . 4_565 ?
O006 Li0 Y001 152.7(3) . 4_565 ?
O007 Li0 Y001 44.67(14) 2 4_565 ?
B00A Li0 Y001 146.6(3) . 4_565 ?
Na02 Li0 Y001 71.03(18) . 4_565 ?
B00B Li0 Y001 118.7(3) . 4_565 ?
Na03 Li0 Y001 98.5(2) 2_545 4_565 ?
Y001 Li0 Y001 133.2(2) . 4_565 ?
Na03 Li0 Y001 113.2(2) . 4_565 ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.148



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_RbNa1002_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2327206'
loop_
_audit_author_name
_audit_author_address
'Guanglian Sun'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Na O3 Rb0.50 Y0.50'
_chemical_formula_weight         168.99

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'
Na Na 0.0362 0.0249 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.6912(15)
_cell_length_b                   6.8243(14)
_cell_length_c                   11.0304(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     654.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    645
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      24.70

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.431
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    16.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bulker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3976
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             812
_reflns_number_gt                626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+2.1639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         812
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.13093(11) 0.750000 0.67240(8) 0.0114(3) Uani 1 2 d S T P . .
Rb1 Rb 0.56157(13) 0.750000 0.35802(9) 0.0246(3) Uani 1 2 d S T P . .
Na1 Na 0.8039(3) 0.9944(4) 0.5825(3) 0.0180(7) Uani 1 1 d . . . . .
B1 B 0.4415(15) 0.750000 0.6258(11) 0.018(2) Uani 1 2 d S T P . .
B2 B 0.0855(13) 0.250000 0.6115(10) 0.013(2) Uani 1 2 d S T P . .
O1 O 0.5998(8) 0.750000 0.6151(6) 0.0203(16) Uani 1 2 d S T P . .
O2 O 0.3362(8) 0.750000 0.5345(6) 0.0224(17) Uani 1 2 d S T P . .
O3 O 0.1288(6) 0.4232(7) 0.6647(5) 0.0225(12) Uani 1 1 d . . . . .
O4 O -0.0006(9) 0.250000 0.5069(6) 0.0225(16) Uani 1 2 d S T P . .
O5 O 0.3827(8) 0.750000 0.7455(6) 0.0226(17) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.232(4) . ?
Y1 O3 2.232(4) 7_575 ?
Y1 O4 2.279(7) 5_566 ?
Y1 O5 2.332(7) . ?
Y1 O5 2.340(7) 6_557 ?
Y1 O2 2.344(7) . ?
Y1 O1 2.360(7) 6_557 ?
Y1 B1 2.748(13) . ?
Y1 B1 2.769(13) 6_557 ?
Y1 Na1 3.357(3) 3_646 ?
Y1 Na1 3.357(3) 5_676 ?
Y1 Na1 3.441(3) 7_475 ?
Rb1 O2 2.762(7) . ?
Rb1 O1 2.855(7) . ?
Rb1 O3 2.947(5) 2_564 ?
Rb1 O3 2.947(5) 8_665 ?
Rb1 O3 2.950(5) 3_656 ?
Rb1 O3 2.950(5) 5_666 ?
Rb1 B2 3.005(11) 2_564 ?
Rb1 B2 3.085(11) 5_666 ?
Rb1 B1 3.133(12) . ?
Rb1 B1 3.4169(9) 5_676 ?
Rb1 B1 3.4169(9) 5_666 ?
Rb1 O5 3.631(2) 5_666 ?
Na1 O1 2.461(6) . ?
Na1 O2 2.488(5) 5_676 ?
Na1 O4 2.574(7) 1_665 ?
Na1 O4 2.584(7) 5_666 ?
Na1 O5 2.617(6) 6_657 ?
Na1 O3 2.831(6) 3_656 ?
Na1 B2 2.878(9) 5_666 ?
Na1 O3 3.019(6) 7_675 ?
Na1 B2 3.023(10) 1_665 ?
Na1 Na1 3.335(5) 7_575 ?
B1 O2 1.361(14) . ?
B1 O1 1.381(14) . ?
B1 O5 1.415(13) . ?
B2 O3 1.372(7) 7_565 ?
B2 O3 1.372(7) . ?
B2 O4 1.375(13) . ?

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
O3 Y1 O3 175.5(3) . 7_575 ?
O3 Y1 O4 87.86(13) . 5_566 ?
O3 Y1 O4 87.86(13) 7_575 5_566 ?
O3 Y1 O5 91.21(14) . . ?
O3 Y1 O5 91.21(14) 7_575 . ?
O4 Y1 O5 140.0(3) 5_566 . ?
O3 Y1 O5 90.41(14) . 6_557 ?
O3 Y1 O5 90.41(14) 7_575 6_557 ?
O4 Y1 O5 83.0(3) 5_566 6_557 ?
O5 Y1 O5 137.00(4) . 6_557 ?
O3 Y1 O2 88.95(14) . . ?
O3 Y1 O2 88.94(14) 7_575 . ?
O4 Y1 O2 79.4(3) 5_566 . ?
O5 Y1 O2 60.7(2) . . ?
O5 Y1 O2 162.3(2) 6_557 . ?
O3 Y1 O1 92.12(13) . 6_557 ?
O3 Y1 O1 92.12(13) 7_575 6_557 ?
O4 Y1 O1 143.6(3) 5_566 6_557 ?
O5 Y1 O1 76.4(2) . 6_557 ?
O5 Y1 O1 60.6(2) 6_557 6_557 ?
O2 Y1 O1 137.0(2) . 6_557 ?
O3 Y1 B1 90.06(14) . . ?
O3 Y1 B1 90.06(14) 7_575 . ?
O4 Y1 B1 109.0(3) 5_566 . ?
O5 Y1 B1 31.0(3) . . ?
O5 Y1 B1 168.0(3) 6_557 . ?
O2 Y1 B1 29.7(3) . . ?
O1 Y1 B1 107.4(3) 6_557 . ?
O3 Y1 B1 91.47(14) . 6_557 ?
O3 Y1 B1 91.47(14) 7_575 6_557 ?
O4 Y1 B1 113.7(3) 5_566 6_557 ?
O5 Y1 B1 106.3(3) . 6_557 ?
O5 Y1 B1 30.7(3) 6_557 6_557 ?
O2 Y1 B1 166.9(3) . 6_557 ?
O1 Y1 B1 29.9(3) 6_557 6_557 ?
B1 Y1 B1 137.3(3) . 6_557 ?
O3 Y1 Na1 56.65(14) . 3_646 ?
O3 Y1 Na1 119.25(14) 7_575 3_646 ?
O4 Y1 Na1 49.99(16) 5_566 3_646 ?
O5 Y1 Na1 97.54(16) . 3_646 ?
O5 Y1 Na1 118.68(15) 6_557 3_646 ?
O2 Y1 Na1 47.79(13) . 3_646 ?
O1 Y1 Na1 148.36(6) 6_557 3_646 ?
B1 Y1 Na1 71.2(2) . 3_646 ?
B1 Y1 Na1 140.69(16) 6_557 3_646 ?
O3 Y1 Na1 119.25(14) . 5_676 ?
O3 Y1 Na1 56.65(14) 7_575 5_676 ?
O4 Y1 Na1 49.99(16) 5_566 5_676 ?
O5 Y1 Na1 97.54(16) . 5_676 ?
O5 Y1 Na1 118.68(15) 6_557 5_676 ?
O2 Y1 Na1 47.79(13) . 5_676 ?
O1 Y1 Na1 148.36(6) 6_557 5_676 ?
B1 Y1 Na1 71.2(2) . 5_676 ?
B1 Y1 Na1 140.69(15) 6_557 5_676 ?
Na1 Y1 Na1 62.61(10) 3_646 5_676 ?
O3 Y1 Na1 59.86(14) . 7_475 ?
O3 Y1 Na1 117.79(15) 7_575 7_475 ?
O4 Y1 Na1 48.67(16) 5_566 7_475 ?
O5 Y1 Na1 151.00(5) . 7_475 ?
O5 Y1 Na1 49.45(14) 6_557 7_475 ?
O2 Y1 Na1 116.22(15) . 7_475 ?
O1 Y1 Na1 101.03(16) 6_557 7_475 ?
B1 Y1 Na1 139.25(17) . 7_475 ?
B1 Y1 Na1 74.9(2) 6_557 7_475 ?
Na1 Y1 Na1 69.29(8) 3_646 7_475 ?
Na1 Y1 Na1 98.63(6) 5_676 7_475 ?
O2 Rb1 O1 51.9(2) . . ?
O2 Rb1 O3 96.43(16) . 2_564 ?
O1 Rb1 O3 141.65(15) . 2_564 ?
O2 Rb1 O3 96.43(16) . 8_665 ?
O1 Rb1 O3 141.65(15) . 8_665 ?
O3 Rb1 O3 47.29(18) 2_564 8_665 ?
O2 Rb1 O3 134.98(15) . 3_656 ?
O1 Rb1 O3 88.75(17) . 3_656 ?
O3 Rb1 O3 127.70(10) 2_564 3_656 ?
O3 Rb1 O3 106.87(12) 8_665 3_656 ?
O2 Rb1 O3 134.98(15) . 5_666 ?
O1 Rb1 O3 88.75(17) . 5_666 ?
O3 Rb1 O3 106.87(12) 2_564 5_666 ?
O3 Rb1 O3 127.70(10) 8_665 5_666 ?
O3 Rb1 O3 47.23(18) 3_656 5_666 ?
O2 Rb1 B2 109.6(3) . 2_564 ?
O1 Rb1 B2 161.5(3) . 2_564 ?
O3 Rb1 B2 26.63(13) 2_564 2_564 ?
O3 Rb1 B2 26.63(13) 8_665 2_564 ?
O3 Rb1 B2 108.1(2) 3_656 2_564 ?
O3 Rb1 B2 108.1(2) 5_666 2_564 ?
O2 Rb1 B2 128.9(3) . 5_666 ?
O1 Rb1 B2 77.1(2) . 5_666 ?
O3 Rb1 B2 129.6(2) 2_564 5_666 ?
O3 Rb1 B2 129.6(2) 8_665 5_666 ?
O3 Rb1 B2 26.15(12) 3_656 5_666 ?
O3 Rb1 B2 26.15(12) 5_666 5_666 ?
B2 Rb1 B2 121.4(2) 2_564 5_666 ?
O2 Rb1 B1 25.7(3) . . ?
O1 Rb1 B1 26.1(3) . . ?
O3 Rb1 B1 119.7(2) 2_564 . ?
O3 Rb1 B1 119.7(2) 8_665 . ?
O3 Rb1 B1 112.6(2) 3_656 . ?
O3 Rb1 B1 112.6(2) 5_666 . ?
B2 Rb1 B1 135.4(3) 2_564 . ?
B2 Rb1 B1 103.2(3) 5_666 . ?
O2 Rb1 B1 87.6(2) . 5_676 ?
O1 Rb1 B1 87.1(2) . 5_676 ?
O3 Rb1 B1 115.7(2) 2_564 5_676 ?
O3 Rb1 B1 68.5(2) 8_665 5_676 ?
O3 Rb1 B1 67.1(2) 3_656 5_676 ?
O3 Rb1 B1 114.3(2) 5_666 5_676 ?
B2 Rb1 B1 92.5(2) 2_564 5_676 ?
B2 Rb1 B1 90.1(2) 5_666 5_676 ?
B1 Rb1 B1 87.03(19) . 5_676 ?
O2 Rb1 B1 87.6(2) . 5_666 ?
O1 Rb1 B1 87.1(2) . 5_666 ?
O3 Rb1 B1 68.5(2) 2_564 5_666 ?
O3 Rb1 B1 115.7(2) 8_665 5_666 ?
O3 Rb1 B1 114.3(2) 3_656 5_666 ?
O3 Rb1 B1 67.1(2) 5_666 5_666 ?
B2 Rb1 B1 92.5(2) 2_564 5_666 ?
B2 Rb1 B1 90.1(2) 5_666 5_666 ?
B1 Rb1 B1 87.03(19) . 5_666 ?
B1 Rb1 B1 174.0(4) 5_676 5_666 ?
O2 Rb1 O5 108.44(11) . 5_666 ?
O1 Rb1 O5 107.27(11) . 5_666 ?
O3 Rb1 O5 58.02(14) 2_564 5_666 ?
O3 Rb1 O5 102.96(14) 8_665 5_666 ?
O3 Rb1 O5 103.19(15) 3_656 5_666 ?
O3 Rb1 O5 58.34(15) 5_666 5_666 ?
B2 Rb1 O5 76.83(12) 2_564 5_666 ?
B2 Rb1 O5 84.36(13) 5_666 5_666 ?
B1 Rb1 O5 109.93(10) . 5_666 ?
B1 Rb1 O5 162.9(2) 5_676 5_666 ?
B1 Rb1 O5 22.9(2) 5_666 5_666 ?
O1 Na1 O2 101.4(2) . 5_676 ?
O1 Na1 O4 169.2(2) . 1_665 ?
O2 Na1 O4 71.3(2) 5_676 1_665 ?
O1 Na1 O4 95.47(19) . 5_666 ?
O2 Na1 O4 125.3(2) 5_676 5_666 ?
O4 Na1 O4 82.92(9) 1_665 5_666 ?
O1 Na1 O5 69.6(2) . 6_657 ?
O2 Na1 O5 162.0(3) 5_676 6_657 ?
O4 Na1 O5 119.6(2) 1_665 6_657 ?
O4 Na1 O5 72.1(2) 5_666 6_657 ?
O1 Na1 O3 100.0(2) . 3_656 ?
O2 Na1 O3 73.83(19) 5_676 3_656 ?
O4 Na1 O3 70.59(18) 1_665 3_656 ?
O4 Na1 O3 52.03(18) 5_666 3_656 ?
O5 Na1 O3 122.32(19) 6_657 3_656 ?
O1 Na1 B2 87.5(2) . 5_666 ?
O2 Na1 B2 100.6(2) 5_676 5_666 ?
O4 Na1 B2 86.1(2) 1_665 5_666 ?
O4 Na1 B2 28.5(3) 5_666 5_666 ?
O5 Na1 B2 94.7(2) 6_657 5_666 ?
O3 Na1 B2 27.79(17) 3_656 5_666 ?
O1 Na1 O3 139.18(19) . 7_675 ?
O2 Na1 O3 118.86(18) 5_676 7_675 ?
O4 Na1 O3 49.72(18) 1_665 7_675 ?
O4 Na1 O3 67.41(18) 5_666 7_675 ?
O5 Na1 O3 69.90(18) 6_657 7_675 ?
O3 Na1 O3 97.33(16) 3_656 7_675 ?
B2 Na1 O3 91.1(3) 5_666 7_675 ?
O1 Na1 B2 163.6(3) . 1_665 ?
O2 Na1 B2 92.7(2) 5_676 1_665 ?
O4 Na1 B2 26.9(2) 1_665 1_665 ?
O4 Na1 B2 82.9(2) 5_666 1_665 ?
O5 Na1 B2 94.5(2) 6_657 1_665 ?
O3 Na1 B2 91.9(2) 3_656 1_665 ?
B2 Na1 B2 98.2(2) 5_666 1_665 ?
O3 Na1 B2 26.25(16) 7_675 1_665 ?
O1 Na1 Na1 47.34(13) . 7_575 ?
O2 Na1 Na1 134.51(13) 5_676 7_575 ?
O4 Na1 Na1 132.66(14) 1_665 7_575 ?
O4 Na1 Na1 49.81(13) 5_666 7_575 ?
O5 Na1 Na1 50.41(11) 6_657 7_575 ?
O3 Na1 Na1 80.12(10) 3_656 7_575 ?
B2 Na1 Na1 54.59(13) 5_666 7_575 ?
O3 Na1 Na1 100.74(10) 7_675 7_575 ?
B2 Na1 Na1 125.24(13) 1_665 7_575 ?
O1 Na1 Y1 126.59(18) . 5_676 ?
O2 Na1 Y1 44.24(17) 5_676 5_676 ?
O4 Na1 Y1 42.69(16) 1_665 5_676 ?
O4 Na1 Y1 84.48(15) 5_666 5_676 ?
O5 Na1 Y1 153.4(2) 6_657 5_676 ?
O3 Na1 Y1 41.19(10) 3_656 5_676 ?
B2 Na1 Y1 67.79(14) 5_666 5_676 ?
O3 Na1 Y1 89.80(12) 7_675 5_676 ?
B2 Na1 Y1 69.6(2) 1_665 5_676 ?
Na1 Na1 Y1 121.30(5) 7_575 5_676 ?
O1 Na1 Y1 103.00(15) . 1_655 ?
O2 Na1 Y1 153.27(19) 5_676 1_655 ?
O4 Na1 Y1 82.90(16) 1_665 1_655 ?
O4 Na1 Y1 41.47(16) 5_666 1_655 ?
O5 Na1 Y1 42.80(16) 6_657 1_655 ?
O3 Na1 Y1 91.34(13) 3_656 1_655 ?
B2 Na1 Y1 70.0(2) 5_666 1_655 ?
O3 Na1 Y1 39.75(9) 7_675 1_655 ?
B2 Na1 Y1 65.19(14) 1_665 1_655 ?
Na1 Na1 Y1 61.01(4) 7_575 1_655 ?
Y1 Na1 Y1 110.71(8) 5_676 1_655 ?
O2 B1 O1 127.4(10) . . ?
O2 B1 O5 116.6(10) . . ?
O1 B1 O5 116.1(10) . . ?
O2 B1 Y1 58.5(5) . . ?
O1 B1 Y1 174.1(8) . . ?
O5 B1 Y1 58.1(5) . . ?
O2 B1 Y1 174.2(8) . 6_657 ?
O1 B1 Y1 58.4(5) . 6_657 ?
O5 B1 Y1 57.7(5) . 6_657 ?
Y1 B1 Y1 115.7(4) . 6_657 ?
O2 B1 Rb1 61.7(5) . . ?
O1 B1 Rb1 65.6(5) . . ?
O5 B1 Rb1 178.3(8) . . ?
Y1 B1 Rb1 120.2(4) . . ?
Y1 B1 Rb1 124.0(4) 6_657 . ?
O2 B1 Rb1 91.9(2) . 5_676 ?
O1 B1 Rb1 90.7(2) . 5_676 ?
O5 B1 Rb1 87.05(19) . 5_676 ?
Y1 B1 Rb1 89.0(2) . 5_676 ?
Y1 B1 Rb1 87.9(2) 6_657 5_676 ?
Rb1 B1 Rb1 92.97(19) . 5_676 ?
O2 B1 Rb1 91.9(2) . 5_666 ?
O1 B1 Rb1 90.7(2) . 5_666 ?
O5 B1 Rb1 87.05(19) . 5_666 ?
Y1 B1 Rb1 89.0(2) . 5_666 ?
Y1 B1 Rb1 87.9(2) 6_657 5_666 ?
Rb1 B1 Rb1 92.97(19) . 5_666 ?
Rb1 B1 Rb1 174.0(4) 5_676 5_666 ?
O3 B2 O3 119.0(9) 7_565 . ?
O3 B2 O4 120.5(4) 7_565 . ?
O3 B2 O4 120.5(4) . . ?
O3 B2 Na1 74.2(4) 7_565 5_666 ?
O3 B2 Na1 136.5(7) . 5_666 ?
O4 B2 Na1 63.8(4) . 5_666 ?
O3 B2 Na1 136.5(7) 7_565 3_646 ?
O3 B2 Na1 74.2(4) . 3_646 ?
O4 B2 Na1 63.8(4) . 3_646 ?
Na1 B2 Na1 70.8(3) 5_666 3_646 ?
O3 B2 Rb1 74.3(5) 7_565 2_565 ?
O3 B2 Rb1 74.3(5) . 2_565 ?
O4 B2 Rb1 121.8(7) . 2_565 ?
Na1 B2 Rb1 144.58(13) 5_666 2_565 ?
Na1 B2 Rb1 144.58(13) 3_646 2_565 ?
O3 B2 Na1 76.7(4) 7_565 1_445 ?
O3 B2 Na1 139.8(7) . 1_445 ?
O4 B2 Na1 58.0(4) . 1_445 ?
Na1 B2 Na1 81.8(2) 5_666 1_445 ?
Na1 B2 Na1 121.8(4) 3_646 1_445 ?
Rb1 B2 Na1 75.6(2) 2_565 1_445 ?
O3 B2 Na1 139.8(7) 7_565 7_475 ?
O3 B2 Na1 76.7(4) . 7_475 ?
O4 B2 Na1 58.0(4) . 7_475 ?
Na1 B2 Na1 121.8(4) 5_666 7_475 ?
Na1 B2 Na1 81.8(2) 3_646 7_475 ?
Rb1 B2 Na1 75.6(2) 2_565 7_475 ?
Na1 B2 Na1 70.5(3) 1_445 7_475 ?
O3 B2 Rb1 71.4(5) 7_565 5_666 ?
O3 B2 Rb1 71.4(5) . 5_666 ?
O4 B2 Rb1 129.3(7) . 5_666 ?
Na1 B2 Rb1 75.5(3) 5_666 5_666 ?
Na1 B2 Rb1 75.5(3) 3_646 5_666 ?
Rb1 B2 Rb1 108.9(3) 2_565 5_666 ?
Na1 B2 Rb1 144.74(14) 1_445 5_666 ?
Na1 B2 Rb1 144.74(14) 7_475 5_666 ?
B1 O1 Y1 91.7(6) . 6_657 ?
B1 O1 Na1 136.94(15) . . ?
Y1 O1 Na1 93.6(2) 6_657 . ?
B1 O1 Na1 136.94(15) . 7_575 ?
Y1 O1 Na1 93.6(2) 6_657 7_575 ?
Na1 O1 Na1 85.3(3) . 7_575 ?
B1 O1 Rb1 88.2(6) . . ?
Y1 O1 Rb1 179.9(3) 6_657 . ?
Na1 O1 Rb1 86.50(19) . . ?
Na1 O1 Rb1 86.49(19) 7_575 . ?
B1 O2 Y1 91.8(6) . . ?
B1 O2 Na1 135.48(13) . 3_646 ?
Y1 O2 Na1 88.0(2) . 3_646 ?
B1 O2 Na1 135.48(13) . 5_676 ?
Y1 O2 Na1 88.0(2) . 5_676 ?
Na1 O2 Na1 89.0(3) 3_646 5_676 ?
B1 O2 Rb1 92.6(6) . . ?
Y1 O2 Rb1 175.6(3) . . ?
Na1 O2 Rb1 88.9(2) 3_646 . ?
Na1 O2 Rb1 88.9(2) 5_676 . ?
B2 O3 Y1 151.6(5) . . ?
B2 O3 Na1 78.0(5) . 3_646 ?
Y1 O3 Na1 82.16(16) . 3_646 ?
B2 O3 Rb1 79.1(5) . 2_565 ?
Y1 O3 Rb1 112.20(19) . 2_565 ?
Na1 O3 Rb1 151.9(2) 3_646 2_565 ?
B2 O3 Rb1 82.4(5) . 5_666 ?
Y1 O3 Rb1 113.3(2) . 5_666 ?
Na1 O3 Rb1 78.37(15) 3_646 5_666 ?
Rb1 O3 Rb1 114.39(15) 2_565 5_666 ?
B2 O3 Na1 77.1(5) . 7_475 ?
Y1 O3 Na1 80.39(15) . 7_475 ?
Na1 O3 Na1 82.67(16) 3_646 7_475 ?
Rb1 O3 Na1 76.51(14) 2_565 7_475 ?
Rb1 O3 Na1 154.51(19) 5_666 7_475 ?
B2 O4 Y1 176.8(7) . 5_566 ?
B2 O4 Na1 95.0(4) . 1_445 ?
Y1 O4 Na1 87.3(2) 5_566 1_445 ?
B2 O4 Na1 95.0(4) . 7_475 ?
Y1 O4 Na1 87.3(2) 5_566 7_475 ?
Na1 O4 Na1 85.3(3) 1_445 7_475 ?
B2 O4 Na1 87.7(5) . 3_646 ?
Y1 O4 Na1 89.9(2) 5_566 3_646 ?
Na1 O4 Na1 176.2(3) 1_445 3_646 ?
Na1 O4 Na1 97.08(9) 7_475 3_646 ?
B2 O4 Na1 87.7(5) . 5_666 ?
Y1 O4 Na1 89.9(2) 5_566 5_666 ?
Na1 O4 Na1 97.08(9) 1_445 5_666 ?
Na1 O4 Na1 176.2(3) 7_475 5_666 ?
Na1 O4 Na1 80.4(3) 3_646 5_666 ?
B1 O5 Y1 90.9(6) . . ?
B1 O5 Y1 91.6(6) . 6_657 ?
Y1 O5 Y1 177.5(3) . 6_657 ?
B1 O5 Na1 140.40(12) . 6_557 ?
Y1 O5 Na1 90.3(2) . 6_557 ?
Y1 O5 Na1 87.8(2) 6_657 6_557 ?
B1 O5 Na1 140.40(12) . 4_466 ?
Y1 O5 Na1 90.3(2) . 4_466 ?
Y1 O5 Na1 87.8(2) 6_657 4_466 ?
Na1 O5 Na1 79.2(2) 6_557 4_466 ?
B1 O5 Rb1 70.04(10) . 5_666 ?
Y1 O5 Rb1 90.94(13) . 5_666 ?
Y1 O5 Rb1 89.93(13) 6_657 5_666 ?
Na1 O5 Rb1 149.5(2) 6_557 5_666 ?
Na1 O5 Rb1 70.36(6) 4_466 5_666 ?
B1 O5 Rb1 70.04(10) . 5_676 ?
Y1 O5 Rb1 90.94(13) . 5_676 ?
Y1 O5 Rb1 89.93(13) 6_657 5_676 ?
Na1 O5 Rb1 70.36(6) 6_557 5_676 ?
Na1 O5 Rb1 149.5(2) 4_466 5_676 ?
Rb1 O5 Rb1 140.1(2) 5_666 5_676 ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.249



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_164_8_4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2327207'
loop_
_audit_author_name
_audit_author_address
'Guanglian Sun'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Ba0 O6 Rb Sr Y'
_chemical_formula_weight         379.62

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'
Rb Rb -0.9393 2.9676 '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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.639(4)
_cell_length_b                   5.404(3)
_cell_length_c                   8.592(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.560(18)
_cell_angle_gamma                90
_cell_volume                     297.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    836
_cell_measurement_theta_min      4.50
_cell_measurement_theta_max      27.57

_exptl_crystal_description       sheet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.246
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    26.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bulker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2750
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         27.659
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             763
_reflns_number_gt                525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+1.3658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         763
_refine_ls_number_parameters     61
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.74044(16) 0.750000 0.24805(12) 0.0110(3) Uani 1 2 d S TU P . .
Sr1 Sr 0.32220(16) 0.750000 0.45873(13) 0.0147(4) Uani 1 2 d S TU P . .
Rb1 Rb 0.17079(18) 0.750000 0.02911(13) 0.0187(4) Uani 1 2 d S TU P . .
B1 B 1.087(2) 0.250000 0.3530(14) 0.009(2) Uani 1 2 d S TU P . .
B2 B 0.576(2) 0.750000 -0.1750(16) 0.013(3) Uani 1 2 d S TU P . .
O1 O 0.9988(10) 0.4706(12) 0.2891(8) 0.0263(15) Uani 1 1 d . U . . .
O2 O 1.2522(13) 0.250000 0.4866(10) 0.0210(19) Uani 1 2 d S TU P . .
O3 O 0.6924(13) 0.750000 -0.0188(10) 0.023(2) Uani 1 2 d S TU P . .
O4 O 0.4935(9) 1.0316(11) 0.2534(7) 0.0183(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.228(9) . ?
Y1 O1 2.241(6) . ?
Y1 O1 2.241(7) 4_575 ?
Y1 O4 2.246(6) . ?
Y1 O4 2.246(6) 4_575 ?
Y1 O2 2.267(9) 3_766 ?
Y1 Sr1 3.699(2) . ?
Y1 Rb1 3.745(3) . ?
Y1 Rb1 3.7513(18) 3_665 ?
Y1 Rb1 3.7513(18) 3_675 ?
Y1 Sr1 3.7924(18) 3_676 ?
Y1 Sr1 3.7924(18) 3_666 ?
Sr1 O1 2.709(6) 1_455 ?
Sr1 O1 2.709(6) 4_475 ?
Sr1 O4 2.717(6) 3_676 ?
Sr1 O4 2.717(6) 2_646 ?
Sr1 O2 2.737(9) 3_766 ?
Sr1 O2 2.763(2) 1_455 ?
Sr1 O2 2.763(2) 1_465 ?
Sr1 O4 2.793(6) . ?
Sr1 O4 2.793(6) 4_575 ?
Sr1 B1 3.132(6) 1_455 ?
Sr1 B1 3.132(6) 1_465 ?
Sr1 B2 3.147(13) 1_556 ?
Rb1 O3 2.859(3) 3_675 ?
Rb1 O3 2.859(3) 3_665 ?
Rb1 O4 2.899(6) 4_575 ?
Rb1 O4 2.899(6) . ?
Rb1 O1 2.917(7) 3_665 ?
Rb1 O1 2.917(7) 2_655 ?
Rb1 O3 3.091(9) 1_455 ?
Rb1 O1 3.153(7) 4_475 ?
Rb1 O1 3.153(7) 1_455 ?
Rb1 B2 3.250(7) 3_675 ?
Rb1 B2 3.250(7) 3_665 ?
Rb1 B1 3.270(12) 3_665 ?
B1 O2 1.360(13) . ?
B1 O1 1.375(8) 4_565 ?
B1 O1 1.375(8) . ?
B2 O3 1.356(14) . ?
B2 O4 1.376(8) 2_645 ?
B2 O4 1.376(8) 3_675 ?

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
O3 Y1 O1 93.1(2) . . ?
O3 Y1 O1 93.1(2) . 4_575 ?
O1 Y1 O1 84.7(3) . 4_575 ?
O3 Y1 O4 96.7(2) . . ?
O1 Y1 O4 170.2(2) . . ?
O1 Y1 O4 94.1(2) 4_575 . ?
O3 Y1 O4 96.7(2) . 4_575 ?
O1 Y1 O4 94.1(2) . 4_575 ?
O1 Y1 O4 170.2(2) 4_575 4_575 ?
O4 Y1 O4 85.3(3) . 4_575 ?
O3 Y1 O2 173.3(3) . 3_766 ?
O1 Y1 O2 91.9(2) . 3_766 ?
O1 Y1 O2 91.9(2) 4_575 3_766 ?
O4 Y1 O2 78.4(2) . 3_766 ?
O4 Y1 O2 78.4(2) 4_575 3_766 ?
O3 Y1 Sr1 125.8(2) . . ?
O1 Y1 Sr1 124.49(17) . . ?
O1 Y1 Sr1 124.49(17) 4_575 . ?
O4 Y1 Sr1 48.88(15) . . ?
O4 Y1 Sr1 48.88(15) 4_575 . ?
O2 Y1 Sr1 47.5(2) 3_766 . ?
O3 Y1 Rb1 68.7(2) . . ?
O1 Y1 Rb1 134.92(17) . . ?
O1 Y1 Rb1 134.92(17) 4_575 . ?
O4 Y1 Rb1 50.66(15) . . ?
O4 Y1 Rb1 50.66(15) 4_575 . ?
O2 Y1 Rb1 104.6(2) 3_766 . ?
Sr1 Y1 Rb1 57.07(5) . . ?
O3 Y1 Rb1 49.48(8) . 3_665 ?
O1 Y1 Rb1 50.99(16) . 3_665 ?
O1 Y1 Rb1 109.96(17) 4_575 3_665 ?
O4 Y1 Rb1 137.79(15) . 3_665 ?
O4 Y1 Rb1 76.39(15) 4_575 3_665 ?
O2 Y1 Rb1 132.35(5) 3_766 3_665 ?
Sr1 Y1 Rb1 125.24(3) . 3_665 ?
Rb1 Y1 Rb1 89.46(4) . 3_665 ?
O3 Y1 Rb1 49.48(8) . 3_675 ?
O1 Y1 Rb1 109.96(17) . 3_675 ?
O1 Y1 Rb1 50.99(16) 4_575 3_675 ?
O4 Y1 Rb1 76.39(15) . 3_675 ?
O4 Y1 Rb1 137.79(15) 4_575 3_675 ?
O2 Y1 Rb1 132.35(5) 3_766 3_675 ?
Sr1 Y1 Rb1 125.24(3) . 3_675 ?
Rb1 Y1 Rb1 89.46(4) . 3_675 ?
Rb1 Y1 Rb1 92.16(6) 3_665 3_675 ?
O3 Y1 Sr1 132.26(7) . 3_676 ?
O1 Y1 Sr1 126.25(17) . 3_676 ?
O1 Y1 Sr1 68.35(17) 4_575 3_676 ?
O4 Y1 Sr1 45.02(15) . 3_676 ?
O4 Y1 Sr1 104.98(15) 4_575 3_676 ?
O2 Y1 Sr1 46.26(4) 3_766 3_676 ?
Sr1 Y1 Sr1 56.25(3) . 3_676 ?
Rb1 Y1 Sr1 93.31(4) . 3_676 ?
Rb1 Y1 Sr1 177.18(3) 3_665 3_676 ?
Rb1 Y1 Sr1 88.42(5) 3_675 3_676 ?
O3 Y1 Sr1 132.26(7) . 3_666 ?
O1 Y1 Sr1 68.35(17) . 3_666 ?
O1 Y1 Sr1 126.25(17) 4_575 3_666 ?
O4 Y1 Sr1 104.98(16) . 3_666 ?
O4 Y1 Sr1 45.02(15) 4_575 3_666 ?
O2 Y1 Sr1 46.26(5) 3_766 3_666 ?
Sr1 Y1 Sr1 56.25(3) . 3_666 ?
Rb1 Y1 Sr1 93.31(4) . 3_666 ?
Rb1 Y1 Sr1 88.42(5) 3_665 3_666 ?
Rb1 Y1 Sr1 177.18(3) 3_675 3_666 ?
Sr1 Y1 Sr1 90.87(6) 3_676 3_666 ?
O1 Sr1 O1 67.8(3) 1_455 4_475 ?
O1 Sr1 O4 146.1(2) 1_455 3_676 ?
O1 Sr1 O4 110.25(17) 4_475 3_676 ?
O1 Sr1 O4 110.25(17) 1_455 2_646 ?
O1 Sr1 O4 146.1(2) 4_475 2_646 ?
O4 Sr1 O4 51.5(2) 3_676 2_646 ?
O1 Sr1 O2 136.48(17) 1_455 3_766 ?
O1 Sr1 O2 136.48(17) 4_475 3_766 ?
O4 Sr1 O2 69.6(2) 3_676 3_766 ?
O4 Sr1 O2 69.6(2) 2_646 3_766 ?
O1 Sr1 O2 51.2(2) 1_455 1_455 ?
O1 Sr1 O2 117.7(2) 4_475 1_455 ?
O4 Sr1 O2 113.0(2) 3_676 1_455 ?
O4 Sr1 O2 62.7(2) 2_646 1_455 ?
O2 Sr1 O2 100.08(17) 3_766 1_455 ?
O1 Sr1 O2 117.7(2) 1_455 1_465 ?
O1 Sr1 O2 51.2(2) 4_475 1_465 ?
O4 Sr1 O2 62.7(2) 3_676 1_465 ?
O4 Sr1 O2 113.0(2) 2_646 1_465 ?
O2 Sr1 O2 100.08(18) 3_766 1_465 ?
O2 Sr1 O2 155.9(4) 1_455 1_465 ?
O1 Sr1 O4 111.24(18) 1_455 . ?
O1 Sr1 O4 75.79(19) 4_475 . ?
O4 Sr1 O4 100.26(16) 3_676 . ?
O4 Sr1 O4 130.66(10) 2_646 . ?
O2 Sr1 O4 62.08(19) 3_766 . ?
O2 Sr1 O4 134.0(2) 1_455 . ?
O2 Sr1 O4 68.2(2) 1_465 . ?
O1 Sr1 O4 75.79(19) 1_455 4_575 ?
O1 Sr1 O4 111.24(18) 4_475 4_575 ?
O4 Sr1 O4 130.66(10) 3_676 4_575 ?
O4 Sr1 O4 100.26(16) 2_646 4_575 ?
O2 Sr1 O4 62.08(19) 3_766 4_575 ?
O2 Sr1 O4 68.2(2) 1_455 4_575 ?
O2 Sr1 O4 134.0(2) 1_465 4_575 ?
O4 Sr1 O4 66.0(2) . 4_575 ?
O1 Sr1 B1 26.0(2) 1_455 1_455 ?
O1 Sr1 B1 93.6(2) 4_475 1_455 ?
O4 Sr1 B1 135.0(2) 3_676 1_455 ?
O4 Sr1 B1 87.5(2) 2_646 1_455 ?
O2 Sr1 B1 117.5(2) 3_766 1_455 ?
O2 Sr1 B1 25.7(2) 1_455 1_455 ?
O2 Sr1 B1 141.9(3) 1_465 1_455 ?
O4 Sr1 B1 122.9(3) . 1_455 ?
O4 Sr1 B1 66.6(3) 4_575 1_455 ?
O1 Sr1 B1 93.6(2) 1_455 1_465 ?
O1 Sr1 B1 26.0(2) 4_475 1_465 ?
O4 Sr1 B1 87.5(2) 3_676 1_465 ?
O4 Sr1 B1 135.0(2) 2_646 1_465 ?
O2 Sr1 B1 117.5(2) 3_766 1_465 ?
O2 Sr1 B1 141.9(3) 1_455 1_465 ?
O2 Sr1 B1 25.7(2) 1_465 1_465 ?
O4 Sr1 B1 66.6(3) . 1_465 ?
O4 Sr1 B1 122.9(3) 4_575 1_465 ?
B1 Sr1 B1 119.3(4) 1_455 1_465 ?
O1 Sr1 B2 132.3(2) 1_455 1_556 ?
O1 Sr1 B2 132.3(2) 4_475 1_556 ?
O4 Sr1 B2 25.84(12) 3_676 1_556 ?
O4 Sr1 B2 25.84(13) 2_646 1_556 ?
O2 Sr1 B2 65.0(3) 3_766 1_556 ?
O2 Sr1 B2 88.32(18) 1_455 1_556 ?
O2 Sr1 B2 88.32(18) 1_465 1_556 ?
O4 Sr1 B2 115.6(2) . 1_556 ?
O4 Sr1 B2 115.6(2) 4_575 1_556 ?
B1 Sr1 B2 112.5(2) 1_455 1_556 ?
B1 Sr1 B2 112.5(2) 1_465 1_556 ?
O3 Rb1 O3 141.8(3) 3_675 3_665 ?
O3 Rb1 O4 109.4(2) 3_675 4_575 ?
O3 Rb1 O4 48.7(2) 3_665 4_575 ?
O3 Rb1 O4 48.7(2) 3_675 . ?
O3 Rb1 O4 109.4(2) 3_665 . ?
O4 Rb1 O4 63.3(2) 4_575 . ?
O3 Rb1 O1 113.8(2) 3_675 3_665 ?
O3 Rb1 O1 68.3(2) 3_665 3_665 ?
O4 Rb1 O1 116.04(16) 4_575 3_665 ?
O4 Rb1 O1 150.22(19) . 3_665 ?
O3 Rb1 O1 68.3(2) 3_675 2_655 ?
O3 Rb1 O1 113.8(2) 3_665 2_655 ?
O4 Rb1 O1 150.22(19) 4_575 2_655 ?
O4 Rb1 O1 116.04(16) . 2_655 ?
O1 Rb1 O1 48.2(3) 3_665 2_655 ?
O3 Rb1 O3 108.62(17) 3_675 1_455 ?
O3 Rb1 O3 108.62(17) 3_665 1_455 ?
O4 Rb1 O3 129.66(17) 4_575 1_455 ?
O4 Rb1 O3 129.66(17) . 1_455 ?
O1 Rb1 O3 75.57(19) 3_665 1_455 ?
O1 Rb1 O3 75.57(19) 2_655 1_455 ?
O3 Rb1 O1 75.4(2) 3_675 4_475 ?
O3 Rb1 O1 130.8(2) 3_665 4_475 ?
O4 Rb1 O1 97.13(17) 4_575 4_475 ?
O4 Rb1 O1 67.75(18) . 4_475 ?
O1 Rb1 O1 137.52(9) 3_665 4_475 ?
O1 Rb1 O1 110.25(14) 2_655 4_475 ?
O3 Rb1 O1 62.60(18) 1_455 4_475 ?
O3 Rb1 O1 130.8(2) 3_675 1_455 ?
O3 Rb1 O1 75.4(2) 3_665 1_455 ?
O4 Rb1 O1 67.75(18) 4_575 1_455 ?
O4 Rb1 O1 97.13(17) . 1_455 ?
O1 Rb1 O1 110.25(14) 3_665 1_455 ?
O1 Rb1 O1 137.52(9) 2_655 1_455 ?
O3 Rb1 O1 62.60(18) 1_455 1_455 ?
O1 Rb1 O1 57.2(2) 4_475 1_455 ?
O3 Rb1 B2 24.6(2) 3_675 3_675 ?
O3 Rb1 B2 131.5(3) 3_665 3_675 ?
O4 Rb1 B2 88.1(2) 4_575 3_675 ?
O4 Rb1 B2 25.0(2) . 3_675 ?
O1 Rb1 B2 136.9(3) 3_665 3_675 ?
O1 Rb1 B2 92.9(2) 2_655 3_675 ?
O3 Rb1 B2 117.2(2) 1_455 3_675 ?
O1 Rb1 B2 64.9(3) 4_475 3_675 ?
O1 Rb1 B2 111.9(3) 1_455 3_675 ?
O3 Rb1 B2 131.5(3) 3_675 3_665 ?
O3 Rb1 B2 24.6(2) 3_665 3_665 ?
O4 Rb1 B2 25.0(2) 4_575 3_665 ?
O4 Rb1 B2 88.1(2) . 3_665 ?
O1 Rb1 B2 92.9(2) 3_665 3_665 ?
O1 Rb1 B2 136.9(3) 2_655 3_665 ?
O3 Rb1 B2 117.2(2) 1_455 3_665 ?
O1 Rb1 B2 111.9(3) 4_475 3_665 ?
O1 Rb1 B2 64.9(3) 1_455 3_665 ?
B2 Rb1 B2 112.5(4) 3_675 3_665 ?
O3 Rb1 B1 93.08(19) 3_675 3_665 ?
O3 Rb1 B1 93.08(19) 3_665 3_665 ?
O4 Rb1 B1 139.60(18) 4_575 3_665 ?
O4 Rb1 B1 139.60(18) . 3_665 ?
O1 Rb1 B1 24.86(14) 3_665 3_665 ?
O1 Rb1 B1 24.86(14) 2_655 3_665 ?
O3 Rb1 B1 67.9(3) 1_455 3_665 ?
O1 Rb1 B1 121.3(2) 4_475 3_665 ?
O1 Rb1 B1 121.3(2) 1_455 3_665 ?
B2 Rb1 B1 117.7(2) 3_675 3_665 ?
B2 Rb1 B1 117.7(2) 3_665 3_665 ?
O2 B1 O1 119.8(5) . 4_565 ?
O2 B1 O1 119.8(5) . . ?
O1 B1 O1 120.1(10) 4_565 . ?
O2 B1 Sr1 61.8(2) . 1_655 ?
O1 B1 Sr1 171.5(8) 4_565 1_655 ?
O1 B1 Sr1 59.6(4) . 1_655 ?
O2 B1 Sr1 61.8(2) . 1_645 ?
O1 B1 Sr1 59.6(4) 4_565 1_645 ?
O1 B1 Sr1 171.5(8) . 1_645 ?
Sr1 B1 Sr1 119.3(4) 1_655 1_645 ?
O2 B1 Rb1 159.1(9) . 3_665 ?
O1 B1 Rb1 63.1(5) 4_565 3_665 ?
O1 B1 Rb1 63.1(5) . 3_665 ?
Sr1 B1 Rb1 112.2(2) 1_655 3_665 ?
Sr1 B1 Rb1 112.2(2) 1_645 3_665 ?
O3 B2 O4 120.8(5) . 2_645 ?
O3 B2 O4 120.8(5) . 3_675 ?
O4 B2 O4 118.1(10) 2_645 3_675 ?
O3 B2 Sr1 177.9(9) . 1_554 ?
O4 B2 Sr1 59.4(5) 2_645 1_554 ?
O4 B2 Sr1 59.4(5) 3_675 1_554 ?
O3 B2 Rb1 61.4(3) . 3_675 ?
O4 B2 Rb1 166.7(9) 2_645 3_675 ?
O4 B2 Rb1 63.1(4) 3_675 3_675 ?
Sr1 B2 Rb1 117.9(3) 1_554 3_675 ?
O3 B2 Rb1 61.4(3) . 3_665 ?
O4 B2 Rb1 63.1(4) 2_645 3_665 ?
O4 B2 Rb1 166.7(9) 3_675 3_665 ?
Sr1 B2 Rb1 117.9(3) 1_554 3_665 ?
Rb1 B2 Rb1 112.5(4) 3_675 3_665 ?
O3 B2 Rb1 79.5(7) . . ?
O4 B2 Rb1 92.3(7) 2_645 . ?
O4 B2 Rb1 92.3(7) 3_675 . ?
Sr1 B2 Rb1 102.6(3) 1_554 . ?
Rb1 B2 Rb1 100.9(3) 3_675 . ?
Rb1 B2 Rb1 100.9(3) 3_665 . ?
B1 O1 Y1 150.7(7) . . ?
B1 O1 Sr1 94.5(5) . 1_655 ?
Y1 O1 Sr1 99.9(2) . 1_655 ?
B1 O1 Rb1 92.1(5) . 3_665 ?
Y1 O1 Rb1 92.4(2) . 3_665 ?
Sr1 O1 Rb1 141.5(3) 1_655 3_665 ?
B1 O1 Rb1 120.2(6) . 1_655 ?
Y1 O1 Rb1 88.5(2) . 1_655 ?
Sr1 O1 Rb1 74.26(16) 1_655 1_655 ?
Rb1 O1 Rb1 69.75(14) 3_665 1_655 ?
B1 O2 Y1 130.1(8) . 3_766 ?
B1 O2 Sr1 135.1(8) . 3_766 ?
Y1 O2 Sr1 94.9(3) 3_766 3_766 ?
B1 O2 Sr1 92.5(2) . 1_655 ?
Y1 O2 Sr1 97.38(18) 3_766 1_655 ?
Sr1 O2 Sr1 79.92(17) 3_766 1_655 ?
B1 O2 Sr1 92.5(2) . 1_645 ?
Y1 O2 Sr1 97.38(18) 3_766 1_645 ?
Sr1 O2 Sr1 79.92(17) 3_766 1_645 ?
Sr1 O2 Sr1 155.9(4) 1_655 1_645 ?
B2 O3 Y1 154.7(8) . . ?
B2 O3 Rb1 94.0(3) . 3_675 ?
Y1 O3 Rb1 94.18(19) . 3_675 ?
B2 O3 Rb1 94.0(3) . 3_665 ?
Y1 O3 Rb1 94.18(19) . 3_665 ?
Rb1 O3 Rb1 141.8(3) 3_675 3_665 ?
B2 O3 Rb1 115.0(8) . 1_655 ?
Y1 O3 Rb1 90.3(3) . 1_655 ?
Rb1 O3 Rb1 71.38(17) 3_675 1_655 ?
Rb1 O3 Rb1 71.38(16) 3_665 1_655 ?
B2 O3 Rb1 78.7(7) . . ?
Y1 O3 Rb1 76.0(2) . . ?
Rb1 O3 Rb1 109.10(17) 3_675 . ?
Rb1 O3 Rb1 109.10(17) 3_665 . ?
Rb1 O3 Rb1 166.3(3) 1_655 . ?
B2 O4 Y1 136.3(7) 3_675 . ?
B2 O4 Sr1 94.8(5) 3_675 3_676 ?
Y1 O4 Sr1 99.2(2) . 3_676 ?
B2 O4 Sr1 129.5(7) 3_675 . ?
Y1 O4 Sr1 93.8(2) . . ?
Sr1 O4 Sr1 79.74(16) 3_676 . ?
B2 O4 Rb1 91.9(5) 3_675 . ?
Y1 O4 Rb1 92.5(2) . . ?
Sr1 O4 Rb1 154.8(2) 3_676 . ?
Sr1 O4 Rb1 77.31(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 B1 O1 Y1 -105.0(13) . . . . ?
O1 B1 O1 Y1 70.4(17) 4_565 . . . ?
Sr1 B1 O1 Y1 -119.4(11) 1_655 . . . ?
Rb1 B1 O1 Y1 98.5(11) 3_665 . . . ?
O2 B1 O1 Sr1 14.4(11) . . . 1_655 ?
O1 B1 O1 Sr1 -170.2(9) 4_565 . . 1_655 ?
Rb1 B1 O1 Sr1 -142.1(3) 3_665 . . 1_655 ?
O2 B1 O1 Rb1 156.5(10) . . . 3_665 ?
O1 B1 O1 Rb1 -28.1(11) 4_565 . . 3_665 ?
Sr1 B1 O1 Rb1 142.1(3) 1_655 . . 3_665 ?
O2 B1 O1 Rb1 88.8(11) . . . 1_655 ?
O1 B1 O1 Rb1 -95.8(11) 4_565 . . 1_655 ?
Sr1 B1 O1 Rb1 74.4(4) 1_655 . . 1_655 ?
Rb1 B1 O1 Rb1 -67.7(4) 3_665 . . 1_655 ?
O1 B1 O2 Y1 -87.7(10) 4_565 . . 3_766 ?
O1 B1 O2 Y1 87.7(10) . . . 3_766 ?
Sr1 B1 O2 Y1 101.8(2) 1_655 . . 3_766 ?
Sr1 B1 O2 Y1 -101.8(2) 1_645 . . 3_766 ?
Rb1 B1 O2 Y1 180.000(3) 3_665 . . 3_766 ?
O1 B1 O2 Sr1 92.3(10) 4_565 . . 3_766 ?
O1 B1 O2 Sr1 -92.3(10) . . . 3_766 ?
Sr1 B1 O2 Sr1 -78.2(2) 1_655 . . 3_766 ?
Sr1 B1 O2 Sr1 78.2(2) 1_645 . . 3_766 ?
Rb1 B1 O2 Sr1 0.000(5) 3_665 . . 3_766 ?
O1 B1 O2 Sr1 170.5(10) 4_565 . . 1_655 ?
O1 B1 O2 Sr1 -14.1(11) . . . 1_655 ?
Sr1 B1 O2 Sr1 156.4(4) 1_645 . . 1_655 ?
Rb1 B1 O2 Sr1 78.2(2) 3_665 . . 1_655 ?
O1 B1 O2 Sr1 14.1(11) 4_565 . . 1_645 ?
O1 B1 O2 Sr1 -170.5(10) . . . 1_645 ?
Sr1 B1 O2 Sr1 -156.4(4) 1_655 . . 1_645 ?
Rb1 B1 O2 Sr1 -78.2(2) 3_665 . . 1_645 ?
O4 B2 O3 Y1 -86.4(11) 2_645 . . . ?
O4 B2 O3 Y1 86.4(11) 3_675 . . . ?
Rb1 B2 O3 Y1 108.7(2) 3_675 . . . ?
Rb1 B2 O3 Y1 -108.7(2) 3_665 . . . ?
Rb1 B2 O3 Y1 0.000(1) . . . . ?
O4 B2 O3 Rb1 164.9(11) 2_645 . . 3_675 ?
O4 B2 O3 Rb1 -22.3(12) 3_675 . . 3_675 ?
Rb1 B2 O3 Rb1 142.6(4) 3_665 . . 3_675 ?
Rb1 B2 O3 Rb1 -108.7(2) . . . 3_675 ?
O4 B2 O3 Rb1 22.3(12) 2_645 . . 3_665 ?
O4 B2 O3 Rb1 -164.9(11) 3_675 . . 3_665 ?
Rb1 B2 O3 Rb1 -142.6(4) 3_675 . . 3_665 ?
Rb1 B2 O3 Rb1 108.7(2) . . . 3_665 ?
O4 B2 O3 Rb1 93.6(11) 2_645 . . 1_655 ?
O4 B2 O3 Rb1 -93.6(11) 3_675 . . 1_655 ?
Rb1 B2 O3 Rb1 -71.3(2) 3_675 . . 1_655 ?
Rb1 B2 O3 Rb1 71.3(2) 3_665 . . 1_655 ?
Rb1 B2 O3 Rb1 180.0 . . . 1_655 ?
O4 B2 O3 Rb1 -86.4(11) 2_645 . . . ?
O4 B2 O3 Rb1 86.4(11) 3_675 . . . ?
Rb1 B2 O3 Rb1 108.7(2) 3_675 . . . ?
Rb1 B2 O3 Rb1 -108.7(2) 3_665 . . . ?

_refine_diff_density_max         1.512
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.345



