# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.25505/fiz.icsd.cc2m1lq0
_database_code_depnum_ccdc_archive 'CCDC 2414612'
loop_
_audit_author_name
_audit_author_address
'Xinyi Wang and Guang Peng and Ning Ye'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2025-01-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Ca3Be(SeO3)4
_chemical_name_systematic        Ca3Be(SeO3)4
_chemical_formula_moiety         '0.25(Be4 Ca12 O48 Se16)'
_chemical_formula_sum            'Be Ca3 O12 Se4'
_chemical_formula_weight         637.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   7.31010(10)
_cell_length_b                   7.31010(10)
_cell_length_c                   22.5686(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1206.01(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    289.5(3)
_cell_measurement_theta_max      78.1130
_cell_measurement_theta_min      6.3600
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    26.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.226
_diffrn_reflns_theta_min         6.364
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.5(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  89.00   0.50    0.50    --    0.00  57.00-180.00  234
  2  ω     78.00 196.00   0.50    0.50    --  106.20  45.00 -60.00  236
  3  ω     17.00 136.00   0.50    0.50    --  106.20 -61.00-150.00  238
  4  ω     17.00 135.00   0.50    0.50    --  106.20 -45.00 -90.00  236
  5  ω     78.00 196.00   0.50    0.50    --  106.20  45.00 -30.00  236
  6  ω    -89.00  34.00   0.50    0.50    --    0.00 -77.00  90.00  246
  7  ω     70.00 139.00   0.50    0.50    --  106.20  82.00-150.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1417338000
_diffrn_orient_matrix_UB_12      -0.0737891000
_diffrn_orient_matrix_UB_13      -0.0444030000
_diffrn_orient_matrix_UB_21      -0.0590836000
_diffrn_orient_matrix_UB_22      0.1459170000
_diffrn_orient_matrix_UB_23      -0.0452462000
_diffrn_orient_matrix_UB_31      0.1443502000
_diffrn_orient_matrix_UB_32      0.1331457000
_diffrn_orient_matrix_UB_33      0.0252017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                629
_reflns_number_total             652
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.690
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+8.0936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se1 Se 0.80928(7) 0.39894(6) 0.31155(2) 0.0122(2) Uani 1 1 d . . . . .
Ca1 Ca 1.0000 0.2500 0.45162(5) 0.0129(3) Uani 1 2 d S T P . .
Ca2 Ca 1.0000 0.7500 0.3750 0.0164(4) Uani 1 4 d S T P . .
O1 O 0.9239(5) 0.4423(5) 0.37406(15) 0.0204(7) Uani 1 1 d . . . . .
O2 O 0.5852(5) 0.4164(5) 0.33338(16) 0.0189(7) Uani 1 1 d . . . . .
O3 O 0.8307(5) 0.6048(5) 0.27882(16) 0.0214(8) Uani 1 1 d . . . . .
Be1 Be 0.5000 0.2500 0.3750 0.017(2) Uani 1 4 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
Se1 Ca1 3.6225(11) . ?
Se1 Ca1 3.4330(5) 11_676 ?
Se1 Ca2 3.2528(5) . ?
Se1 O1 1.671(3) . ?
Se1 O2 1.715(3) . ?
Se1 O3 1.684(3) . ?
Ca1 Se1 3.4330(5) 16_756 ?
Ca1 Se1 3.4330(5) 11_666 ?
Ca1 Se1 3.6224(11) 6_654 ?
Ca1 O1 2.313(3) 6_654 ?
Ca1 O1 2.313(3) . ?
Ca1 O2 2.638(3) 16_756 ?
Ca1 O2 2.638(3) 11_666 ?
Ca1 O3 2.677(4) 16_756 ?
Ca1 O3 2.677(4) 11_666 ?
Ca1 O3 2.386(4) 8_454 ?
Ca1 O3 2.386(4) 3_645 ?
Ca2 Se1 3.2527(5) 16_756 ?
Ca2 Se1 3.2527(5) 11_676 ?
Ca2 Se1 3.2527(5) 6_664 ?
Ca2 O1 2.317(3) 11_676 ?
Ca2 O1 2.317(3) 16_756 ?
Ca2 O1 2.317(3) . ?
Ca2 O1 2.317(3) 6_664 ?
Ca2 O3 2.715(4) . ?
Ca2 O3 2.715(4) 16_756 ?
Ca2 O3 2.715(4) 6_664 ?
Ca2 O3 2.715(4) 11_676 ?
O2 Ca1 2.638(3) 11_676 ?
O2 Be1 1.658(4) . ?
O3 Ca1 2.386(4) 7_544 ?
O3 Ca1 2.677(4) 11_676 ?
Be1 O2 1.658(4) 6_554 ?
Be1 O2 1.658(4) 16_656 ?
Be1 O2 1.658(4) 11_666 ?

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
Ca1 Se1 Ca1 123.618(17) 11_676 . ?
Ca2 Se1 Ca1 74.372(14) . 11_676 ?
Ca2 Se1 Ca1 71.818(10) . . ?
O1 Se1 Ca1 29.23(11) . . ?
O1 Se1 Ca1 105.16(13) . 11_676 ?
O1 Se1 Ca2 42.59(11) . . ?
O1 Se1 O2 102.83(19) . . ?
O1 Se1 O3 98.86(17) . . ?
O2 Se1 Ca1 98.00(12) . . ?
O2 Se1 Ca1 48.72(12) . 11_676 ?
O2 Se1 Ca2 102.95(12) . . ?
O3 Se1 Ca1 49.85(13) . 11_676 ?
O3 Se1 Ca1 127.99(13) . . ?
O3 Se1 Ca2 56.50(13) . . ?
O3 Se1 O2 98.54(17) . . ?
Se1 Ca1 Se1 90.82(2) 11_666 6_654 ?
Se1 Ca1 Se1 58.46(2) 6_654 . ?
Se1 Ca1 Se1 80.49(2) 16_756 6_654 ?
Se1 Ca1 Se1 80.49(2) 11_666 . ?
Se1 Ca1 Se1 90.82(2) 16_756 . ?
Se1 Ca1 Se1 170.07(4) 11_666 16_756 ?
O1 Ca1 Se1 67.35(10) . 6_654 ?
O1 Ca1 Se1 67.35(10) 6_654 . ?
O1 Ca1 Se1 20.66(8) . . ?
O1 Ca1 Se1 98.91(9) 6_654 16_756 ?
O1 Ca1 Se1 20.66(8) 6_654 6_654 ?
O1 Ca1 Se1 73.38(9) . 16_756 ?
O1 Ca1 Se1 73.38(9) 6_654 11_666 ?
O1 Ca1 Se1 98.91(9) . 11_666 ?
O1 Ca1 O1 81.63(19) 6_654 . ?
O1 Ca1 O2 81.50(13) . 16_756 ?
O1 Ca1 O2 72.21(12) 6_654 16_756 ?
O1 Ca1 O2 81.50(13) 6_654 11_666 ?
O1 Ca1 O2 72.21(12) . 11_666 ?
O1 Ca1 O3 70.81(12) 6_654 11_666 ?
O1 Ca1 O3 125.33(12) . 11_666 ?
O1 Ca1 O3 167.11(13) 6_654 8_454 ?
O1 Ca1 O3 97.50(13) . 8_454 ?
O1 Ca1 O3 125.33(12) 6_654 16_756 ?
O1 Ca1 O3 70.81(12) . 16_756 ?
O1 Ca1 O3 97.50(13) 6_654 3_645 ?
O1 Ca1 O3 167.11(13) . 3_645 ?
O2 Ca1 Se1 145.15(8) 11_666 16_756 ?
O2 Ca1 Se1 91.35(9) 16_756 . ?
O2 Ca1 Se1 56.90(8) 11_666 . ?
O2 Ca1 Se1 29.25(8) 16_756 16_756 ?
O2 Ca1 Se1 145.15(8) 16_756 11_666 ?
O2 Ca1 Se1 29.25(8) 11_666 11_666 ?
O2 Ca1 Se1 91.35(9) 11_666 6_654 ?
O2 Ca1 Se1 56.90(8) 16_756 6_654 ?
O2 Ca1 O2 145.15(17) 11_666 16_756 ?
O2 Ca1 O3 57.97(11) 11_666 11_666 ?
O2 Ca1 O3 128.99(11) 16_756 11_666 ?
O2 Ca1 O3 128.99(11) 11_666 16_756 ?
O2 Ca1 O3 57.97(11) 16_756 16_756 ?
O3 Ca1 Se1 105.23(8) 11_666 . ?
O3 Ca1 Se1 108.07(9) 3_645 6_654 ?
O3 Ca1 Se1 108.07(9) 8_454 . ?
O3 Ca1 Se1 91.43(8) 11_666 6_654 ?
O3 Ca1 Se1 91.43(8) 16_756 . ?
O3 Ca1 Se1 94.14(9) 8_454 11_666 ?
O3 Ca1 Se1 164.65(9) 3_645 . ?
O3 Ca1 Se1 93.11(9) 3_645 11_666 ?
O3 Ca1 Se1 28.73(7) 16_756 16_756 ?
O3 Ca1 Se1 154.88(8) 16_756 11_666 ?
O3 Ca1 Se1 154.88(8) 11_666 16_756 ?
O3 Ca1 Se1 94.14(9) 3_645 16_756 ?
O3 Ca1 Se1 28.73(7) 11_666 11_666 ?
O3 Ca1 Se1 105.23(8) 16_756 6_654 ?
O3 Ca1 Se1 164.65(9) 8_454 6_654 ?
O3 Ca1 Se1 93.11(9) 8_454 16_756 ?
O3 Ca1 O2 85.98(11) 8_454 11_666 ?
O3 Ca1 O2 120.49(12) 3_645 11_666 ?
O3 Ca1 O2 120.49(12) 8_454 16_756 ?
O3 Ca1 O2 85.98(11) 3_645 16_756 ?
O3 Ca1 O3 99.88(10) 3_645 16_756 ?
O3 Ca1 O3 99.88(10) 8_454 11_666 ?
O3 Ca1 O3 161.02(17) 16_756 11_666 ?
O3 Ca1 O3 65.65(14) 3_645 11_666 ?
O3 Ca1 O3 65.65(14) 8_454 16_756 ?
O3 Ca1 O3 86.19(18) 8_454 3_645 ?
Se1 Ca2 Se1 101.176(7) 11_676 . ?
Se1 Ca2 Se1 127.761(17) 16_756 11_676 ?
Se1 Ca2 Se1 101.176(7) 6_664 11_676 ?
Se1 Ca2 Se1 101.176(7) 16_756 . ?
Se1 Ca2 Se1 101.176(7) 6_664 16_756 ?
Se1 Ca2 Se1 127.759(16) 6_664 . ?
O1 Ca2 Se1 29.21(8) 16_756 16_756 ?
O1 Ca2 Se1 77.14(9) 11_676 . ?
O1 Ca2 Se1 29.21(8) 6_664 6_664 ?
O1 Ca2 Se1 149.85(9) 11_676 16_756 ?
O1 Ca2 Se1 149.85(9) 6_664 . ?
O1 Ca2 Se1 77.14(9) 16_756 6_664 ?
O1 Ca2 Se1 149.85(9) . 6_664 ?
O1 Ca2 Se1 103.34(10) . 11_676 ?
O1 Ca2 Se1 29.21(8) . . ?
O1 Ca2 Se1 77.14(9) 6_664 11_676 ?
O1 Ca2 Se1 103.34(10) 16_756 . ?
O1 Ca2 Se1 149.85(9) 16_756 11_676 ?
O1 Ca2 Se1 29.21(8) 11_676 11_676 ?
O1 Ca2 Se1 77.14(9) . 16_756 ?
O1 Ca2 Se1 103.34(10) 6_664 16_756 ?
O1 Ca2 Se1 103.34(10) 11_676 6_664 ?
O1 Ca2 O1 90.005(2) . 11_676 ?
O1 Ca2 O1 90.005(2) 6_664 16_756 ?
O1 Ca2 O1 178.95(17) . 6_664 ?
O1 Ca2 O1 90.005(2) 6_664 11_676 ?
O1 Ca2 O1 178.95(17) 16_756 11_676 ?
O1 Ca2 O1 90.005(2) . 16_756 ?
O1 Ca2 O3 110.85(12) . 11_676 ?
O1 Ca2 O3 118.79(11) . 6_664 ?
O1 Ca2 O3 118.79(11) 6_664 . ?
O1 Ca2 O3 70.05(11) 6_664 11_676 ?
O1 Ca2 O3 110.85(12) 11_676 6_664 ?
O1 Ca2 O3 118.79(12) 16_756 11_676 ?
O1 Ca2 O3 70.05(11) 11_676 . ?
O1 Ca2 O3 60.24(11) 11_676 11_676 ?
O1 Ca2 O3 70.05(11) 16_756 6_664 ?
O1 Ca2 O3 70.05(11) . 16_756 ?
O1 Ca2 O3 60.24(11) . . ?
O1 Ca2 O3 110.85(12) 6_664 16_756 ?
O1 Ca2 O3 110.85(12) 16_756 . ?
O1 Ca2 O3 60.24(11) 16_756 16_756 ?
O1 Ca2 O3 118.79(12) 11_676 16_756 ?
O1 Ca2 O3 60.24(11) 6_664 6_664 ?
O3 Ca2 Se1 122.96(8) 16_756 6_664 ?
O3 Ca2 Se1 98.73(7) 11_676 16_756 ?
O3 Ca2 Se1 98.73(7) 6_664 . ?
O3 Ca2 Se1 31.14(7) 6_664 6_664 ?
O3 Ca2 Se1 122.96(8) 11_676 . ?
O3 Ca2 Se1 31.14(7) 11_676 11_676 ?
O3 Ca2 Se1 122.96(8) . 16_756 ?
O3 Ca2 Se1 98.73(7) 16_756 11_676 ?
O3 Ca2 Se1 31.14(7) 16_756 16_756 ?
O3 Ca2 Se1 122.96(8) 6_664 11_676 ?
O3 Ca2 Se1 99.21(8) 16_756 . ?
O3 Ca2 Se1 99.21(8) . 11_676 ?
O3 Ca2 Se1 31.14(7) . . ?
O3 Ca2 Se1 98.73(7) . 6_664 ?
O3 Ca2 Se1 99.21(8) 11_676 6_664 ?
O3 Ca2 Se1 99.21(8) 6_664 16_756 ?
O3 Ca2 O3 129.74(9) 11_676 6_664 ?
O3 Ca2 O3 73.82(15) 11_676 16_756 ?
O3 Ca2 O3 129.74(9) 16_756 . ?
O3 Ca2 O3 129.74(9) 11_676 . ?
O3 Ca2 O3 73.82(15) 6_664 . ?
O3 Ca2 O3 129.74(9) 16_756 6_664 ?
Se1 O1 Ca1 130.11(18) . . ?
Se1 O1 Ca2 108.19(15) . . ?
Ca1 O1 Ca2 121.69(15) . . ?
Se1 O2 Ca1 102.02(16) . 11_676 ?
Be1 O2 Se1 117.8(2) . . ?
Be1 O2 Ca1 139.38(18) . 11_676 ?
Se1 O3 Ca1 140.0(2) . 7_544 ?
Se1 O3 Ca1 101.41(16) . 11_676 ?
Se1 O3 Ca2 92.36(15) . . ?
Ca1 O3 Ca1 114.35(14) 7_544 11_676 ?
Ca1 O3 Ca2 100.00(13) 7_544 . ?
Ca1 O3 Ca2 97.17(12) 11_676 . ?
O2 Be1 O2 111.0(3) 11_666 16_656 ?
O2 Be1 O2 108.71(13) 11_666 . ?
O2 Be1 O2 111.0(3) 6_554 . ?
O2 Be1 O2 108.71(13) 6_554 11_666 ?
O2 Be1 O2 108.71(13) 16_656 . ?
O2 Be1 O2 108.71(13) 6_554 16_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.686
_oxdiff_exptl_absorpt_empirical_full_min 0.648
_exptl_crystal_recrystallization_method 'hydrothermal method'
####################################################################### 
# 
# 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_2210
_database_code_depnum_ccdc_archive 'CCDC 2414616'
loop_
_audit_author_name
_audit_author_address
'Xinyi Wang and Guang Peng and Ning Ye'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2025-01-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            SrBe(SeO3)2
_chemical_name_systematic        SrBe(SeO3)2
_chemical_formula_moiety         '0.13(Be8 O48 Se16 Sr8)'
_chemical_formula_sum            'Be O6 Se2 Sr'
_chemical_formula_weight         350.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Be Be 0.0005 0.0002 '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'
Se Se -0.0929 2.2259 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.6406(8)
_cell_length_b                   5.0872(3)
_cell_length_c                   16.9067(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1173.20(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1464
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      4.18
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    21.561
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1311 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.4692. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.969
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7401
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                1890
_reflns_number_total             2478
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.018
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.304
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(6)
 0.37(6)
2. Uiso/Uaniso restraints and constraints
Uanis(Be2) \\sim Ueq, Uanis(Be1) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.74968(18) 0.2485(3) 0.2938(2) 0.0112(9) Uani 1 1 d . . . . .
Sr2 Sr 0.49562(17) 0.2542(3) 0.7093(2) 0.0086(9) Uani 1 1 d . . . . .
Se1 Se 0.50760(17) 0.2939(4) 0.3660(3) 0.0128(6) Uani 1 1 d . . . . .
Se2 Se 0.83014(19) 0.7608(4) 0.4398(2) 0.0113(8) Uani 1 1 d . . . . .
Se3 Se 0.57707(18) 0.7662(4) 0.5658(2) 0.0098(7) Uani 1 1 d . . . . .
Se4 Se 0.75258(16) 0.2030(4) 0.6361(3) 0.0115(5) Uani 1 1 d . . . . .
O1 O 0.4334(10) 0.368(3) 0.2915(10) 0.023(4) Uani 1 1 d . . . . .
O2 O 0.5652(11) 0.022(3) 0.3319(11) 0.019(4) Uani 1 1 d . . . . .
O3 O 0.6000(9) 0.511(3) 0.3434(10) 0.009(3) Uani 1 1 d . U . . .
O4 O 0.8358(11) 0.468(3) 0.4021(10) 0.037(5) Uani 1 1 d . . . . .
O5 O 0.7242(11) 0.886(3) 0.3998(10) 0.024(4) Uani 1 1 d . . . . .
O6 O 0.5468(16) 0.777(3) 0.4714(12) 0.018(5) Uani 1 1 d . U . . .
O7 O 0.4716(9) 0.888(2) 0.6097(9) 0.015(3) Uani 1 1 d . . . . .
O8 O 0.5742(11) 0.455(3) 0.5898(10) 0.032(4) Uani 1 1 d . . . . .
O9 O 0.7895(16) 0.710(3) 0.5349(11) 0.017(4) Uani 1 1 d . U . . .
O10 O 0.8086(11) 0.476(3) 0.6731(10) 0.018(4) Uani 1 1 d . . . . .
O11 O 0.8437(11) -0.020(3) 0.6626(12) 0.021(4) Uani 1 1 d . U . . .
O12 O 0.6752(9) 0.128(3) 0.7110(10) 0.018(3) Uani 1 1 d . U . . .
Be1 Be 0.612(2) 0.784(6) 0.394(2) 0.014(7) Uani 1 1 d . U . . .
Be2 Be 0.857(2) 0.703(6) 0.612(2) 0.014(7) 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
Sr1 Se1 3.528(4) . ?
Sr1 Se4 3.528(6) 4_654 ?
Sr1 O1 2.575(14) 3 ?
Sr1 O2 2.842(16) . ?
Sr1 O3 2.579(14) . ?
Sr1 O4 2.445(16) . ?
Sr1 O5 2.594(16) 1_545 ?
Sr1 O10 2.592(17) 4_644 ?
Sr1 O11 2.816(19) 4_654 ?
Sr1 O12 2.595(14) 4_654 ?
Sr1 Be1 3.46(3) 1_545 ?
Sr1 Be2 3.41(3) 4_644 ?
Sr2 Se1 3.507(6) 2_665 ?
Sr2 Se4 3.545(4) 3_455 ?
Sr2 O1 2.563(16) 2_665 ?
Sr2 O2 2.637(18) 2_655 ?
Sr2 O3 2.876(17) 2_665 ?
Sr2 O7 2.531(14) 1_545 ?
Sr2 O8 2.505(17) . ?
Sr2 O10 2.872(15) 3_455 ?
Sr2 O11 2.598(16) 3_455 ?
Sr2 O12 2.532(13) . ?
Sr2 Be1 3.46(3) 2_665 ?
Sr2 Be2 3.42(3) 3_455 ?
Se1 Sr1 3.730(4) 3_455 ?
Se1 Sr2 3.507(6) 2_664 ?
Se1 O1 1.659(15) . ?
Se1 O2 1.693(16) . ?
Se1 O3 1.718(14) . ?
Se2 Sr1 3.668(4) 1_565 ?
Se2 O4 1.622(14) . ?
Se2 O5 1.719(15) . ?
Se2 O9 1.720(19) . ?
Se3 Sr2 3.644(4) 1_565 ?
Se3 O6 1.65(2) . ?
Se3 O7 1.733(13) . ?
Se3 O8 1.633(15) . ?
Se4 Sr1 3.528(6) 4_645 ?
Se4 Sr2 3.545(4) 3 ?
Se4 O10 1.703(16) . ?
Se4 O11 1.741(16) . ?
Se4 O12 1.692(14) . ?
O1 Sr1 2.575(14) 3_455 ?
O1 Sr2 2.563(16) 2_664 ?
O2 Sr2 2.637(18) 2_654 ?
O2 Be1 1.72(3) 1_545 ?
O3 Sr2 2.876(17) 2_664 ?
O3 Be1 1.64(3) . ?
O5 Sr1 2.594(16) 1_565 ?
O5 Be1 1.62(4) . ?
O6 Be1 1.58(4) . ?
O7 Sr2 2.531(14) 1_565 ?
O7 Be2 1.63(3) 3_465 ?
O9 Be2 1.59(4) . ?
O10 Sr1 2.592(17) 4_655 ?
O10 Sr2 2.872(15) 3 ?
O10 Be2 1.69(4) . ?
O11 Sr1 2.816(19) 4_645 ?
O11 Sr2 2.598(16) 3 ?
O11 Be2 1.66(3) 1_545 ?
O12 Sr1 2.595(14) 4_645 ?
Be1 Sr1 3.46(3) 1_565 ?
Be1 Sr2 3.46(3) 2_664 ?
Be1 O2 1.72(3) 1_565 ?
Be2 Sr1 3.41(3) 4_655 ?
Be2 Sr2 3.42(3) 3 ?
Be2 Sr2 3.73(3) 3_565 ?
Be2 O7 1.63(3) 3_565 ?
Be2 O11 1.66(3) 1_565 ?

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
Se1 Sr1 Se4 102.14(10) . 4_654 ?
O1 Sr1 Se1 158.6(4) 3 . ?
O1 Sr1 Se4 98.5(4) 3 4_654 ?
O1 Sr1 O2 140.5(5) 3 . ?
O1 Sr1 O3 153.4(5) 3 . ?
O1 Sr1 O5 88.7(5) 3 1_545 ?
O1 Sr1 O10 99.4(5) 3 4_644 ?
O1 Sr1 O11 121.6(5) 3 4_654 ?
O1 Sr1 O12 77.2(5) 3 4_654 ?
O1 Sr1 Be1 112.3(6) 3 1_545 ?
O1 Sr1 Be2 112.7(7) 3 4_644 ?
O2 Sr1 Se1 28.3(3) . . ?
O2 Sr1 Se4 115.4(4) . 4_654 ?
O2 Sr1 Be1 29.7(6) . 1_545 ?
O2 Sr1 Be2 78.5(6) . 4_644 ?
O3 Sr1 Se1 27.5(3) . . ?
O3 Sr1 Se4 84.3(4) . 4_654 ?
O3 Sr1 O2 55.6(5) . . ?
O3 Sr1 O5 92.1(5) . 1_545 ?
O3 Sr1 O10 106.9(4) . 4_644 ?
O3 Sr1 O11 71.5(4) . 4_654 ?
O3 Sr1 O12 95.9(4) . 4_654 ?
O3 Sr1 Be1 76.4(6) . 1_545 ?
O3 Sr1 Be2 89.5(6) . 4_644 ?
O4 Sr1 Se1 99.2(4) . . ?
O4 Sr1 Se4 105.7(4) . 4_654 ?
O4 Sr1 O1 69.4(5) . 3 ?
O4 Sr1 O2 116.2(6) . . ?
O4 Sr1 O3 84.3(5) . . ?
O4 Sr1 O5 82.6(6) . 1_545 ?
O4 Sr1 O10 168.9(5) . 4_644 ?
O4 Sr1 O11 128.0(5) . 4_654 ?
O4 Sr1 O12 82.8(5) . 4_654 ?
O4 Sr1 Be1 101.9(8) . 1_545 ?
O4 Sr1 Be2 155.6(7) . 4_644 ?
O5 Sr1 Se1 71.5(3) 1_545 . ?
O5 Sr1 Se4 170.5(4) 1_545 4_654 ?
O5 Sr1 O2 55.7(5) 1_545 . ?
O5 Sr1 O11 141.3(5) 1_545 4_654 ?
O5 Sr1 O12 162.5(5) 1_545 4_654 ?
O5 Sr1 Be1 26.4(6) 1_545 1_545 ?
O5 Sr1 Be2 121.2(6) 1_545 4_644 ?
O10 Sr1 Se1 91.2(3) 4_644 . ?
O10 Sr1 Se4 75.7(4) 4_644 4_654 ?
O10 Sr1 O2 71.9(4) 4_644 . ?
O10 Sr1 O5 97.0(5) 4_644 1_545 ?
O10 Sr1 O11 57.7(6) 4_644 4_654 ?
O10 Sr1 O12 95.5(6) 4_644 4_654 ?
O10 Sr1 Be1 81.6(6) 4_644 1_545 ?
O10 Sr1 Be2 28.7(6) 4_644 4_644 ?
O11 Sr1 Se1 79.7(3) 4_654 . ?
O11 Sr1 Se4 29.2(3) 4_654 4_654 ?
O11 Sr1 O2 87.0(4) 4_654 . ?
O11 Sr1 Be1 115.2(7) 4_654 1_545 ?
O11 Sr1 Be2 28.9(6) 4_654 4_644 ?
O12 Sr1 Se1 120.5(3) 4_654 . ?
O12 Sr1 Se4 27.0(3) 4_654 4_654 ?
O12 Sr1 O2 140.7(5) 4_654 . ?
O12 Sr1 O11 56.1(4) 4_654 4_654 ?
O12 Sr1 Be1 170.4(6) 4_654 1_545 ?
O12 Sr1 Be2 74.5(6) 4_654 4_644 ?
Be1 Sr1 Se1 50.8(5) 1_545 . ?
Be1 Sr1 Se4 144.3(6) 1_545 4_654 ?
Be2 Sr1 Se1 85.3(5) 4_644 . ?
Be2 Sr1 Se4 50.1(5) 4_644 4_654 ?
Be2 Sr1 Be1 99.5(8) 4_644 1_545 ?
Se1 Sr2 Se4 102.21(10) 2_665 3_455 ?
O1 Sr2 Se1 26.3(3) 2_665 2_665 ?
O1 Sr2 Se4 119.7(3) 2_665 3_455 ?
O1 Sr2 O2 95.3(6) 2_665 2_655 ?
O1 Sr2 O3 55.4(4) 2_665 2_665 ?
O1 Sr2 O10 139.2(5) 2_665 3_455 ?
O1 Sr2 O11 94.3(5) 2_665 3_455 ?
O1 Sr2 Be1 73.4(6) 2_665 2_665 ?
O1 Sr2 Be2 168.6(7) 2_665 3_455 ?
O2 Sr2 Se1 75.6(4) 2_655 2_665 ?
O2 Sr2 Se4 90.7(3) 2_655 3_455 ?
O2 Sr2 O3 57.3(5) 2_655 2_665 ?
O2 Sr2 O10 70.8(4) 2_655 3_455 ?
O2 Sr2 Be1 29.1(6) 2_655 2_665 ?
O2 Sr2 Be2 80.9(6) 2_655 3_455 ?
O3 Sr2 Se1 29.1(3) 2_665 2_665 ?
O3 Sr2 Se4 79.9(3) 2_665 3_455 ?
O3 Sr2 Be1 28.2(5) 2_665 2_665 ?
O3 Sr2 Be2 114.3(6) 2_665 3_455 ?
O7 Sr2 Se1 169.4(3) 1_545 2_665 ?
O7 Sr2 Se4 72.1(3) 1_545 3_455 ?
O7 Sr2 O1 164.0(5) 1_545 2_665 ?
O7 Sr2 O2 95.2(5) 1_545 2_655 ?
O7 Sr2 O3 140.5(4) 1_545 2_665 ?
O7 Sr2 O10 56.2(4) 1_545 3_455 ?
O7 Sr2 O11 94.4(6) 1_545 3_455 ?
O7 Sr2 O12 86.9(4) 1_545 . ?
O7 Sr2 Be1 120.3(6) 1_545 2_665 ?
O7 Sr2 Be2 26.9(6) 1_545 3_455 ?
O8 Sr2 Se1 110.3(4) . 2_665 ?
O8 Sr2 Se4 95.4(4) . 3_455 ?
O8 Sr2 O1 88.2(5) . 2_665 ?
O8 Sr2 O2 170.3(5) . 2_655 ?
O8 Sr2 O3 131.3(5) . 2_665 ?
O8 Sr2 O7 79.6(5) . 1_545 ?
O8 Sr2 O10 112.0(6) . 3_455 ?
O8 Sr2 O11 83.3(5) . 3_455 ?
O8 Sr2 O12 72.5(5) . . ?
O8 Sr2 Be1 159.0(6) . 2_665 ?
O8 Sr2 Be2 97.2(7) . 3_455 ?
O10 Sr2 Se1 114.6(3) 3_455 2_665 ?
O10 Sr2 Se4 28.4(3) 3_455 3_455 ?
O10 Sr2 O3 86.2(4) 3_455 2_665 ?
O10 Sr2 Be1 78.0(6) 3_455 2_665 ?
O10 Sr2 Be2 29.5(6) 3_455 3_455 ?
O11 Sr2 Se1 83.0(4) 3_455 2_665 ?
O11 Sr2 Se4 27.9(4) 3_455 3_455 ?
O11 Sr2 O2 105.4(5) 3_455 2_655 ?
O11 Sr2 O3 70.2(4) 3_455 2_665 ?
O11 Sr2 O10 55.9(5) 3_455 3_455 ?
O11 Sr2 Be1 88.0(7) 3_455 2_665 ?
O11 Sr2 Be2 76.5(7) 3_455 3_455 ?
O12 Sr2 Se1 99.8(4) . 2_665 ?
O12 Sr2 Se4 157.5(4) . 3_455 ?
O12 Sr2 O1 79.6(5) . 2_665 ?
O12 Sr2 O2 99.2(5) . 2_655 ?
O12 Sr2 O3 122.3(5) . 2_665 ?
O12 Sr2 O10 139.3(4) . 3_455 ?
O12 Sr2 O11 155.1(6) . 3_455 ?
O12 Sr2 Be1 112.7(7) . 2_665 ?
O12 Sr2 Be2 111.6(6) . 3_455 ?
Be1 Sr2 Se1 49.4(5) 2_665 2_665 ?
Be1 Sr2 Se4 85.5(5) 2_665 3_455 ?
Be2 Sr2 Se1 143.4(6) 3_455 2_665 ?
Be2 Sr2 Se4 50.0(5) 3_455 3_455 ?
Be2 Sr2 Be1 99.3(8) 3_455 2_665 ?
Sr1 Se1 Sr1 140.0(2) . 3_455 ?
Sr2 Se1 Sr1 78.08(12) 2_664 . ?
Sr2 Se1 Sr1 77.23(11) 2_664 3_455 ?
O1 Se1 Sr1 108.8(5) . . ?
O1 Se1 Sr1 35.8(5) . 3_455 ?
O1 Se1 Sr2 43.2(5) . 2_664 ?
O1 Se1 O2 102.1(8) . . ?
O1 Se1 O3 97.7(8) . . ?
O2 Se1 Sr1 106.2(6) . 3_455 ?
O2 Se1 Sr1 52.7(5) . . ?
O2 Se1 Sr2 106.5(6) . 2_664 ?
O2 Se1 O3 96.2(8) . . ?
O3 Se1 Sr1 43.8(5) . . ?
O3 Se1 Sr1 131.0(5) . 3_455 ?
O3 Se1 Sr2 54.6(5) . 2_664 ?
Sr1 Se2 Sr1 86.54(12) 1_565 . ?
O4 Se2 Sr1 28.1(6) . . ?
O4 Se2 Sr1 111.8(6) . 1_565 ?
O4 Se2 O5 103.1(8) . . ?
O4 Se2 O9 104.1(9) . . ?
O5 Se2 Sr1 75.7(5) . . ?
O5 Se2 Sr1 39.8(5) . 1_565 ?
O5 Se2 O9 98.8(9) . . ?
O9 Se2 Sr1 114.5(6) . . ?
O9 Se2 Sr1 129.4(6) . 1_565 ?
Sr2 Se3 Sr2 87.25(12) 1_565 . ?
O6 Se3 Sr2 125.3(6) . . ?
O6 Se3 Sr2 123.0(6) . 1_565 ?
O6 Se3 O7 101.2(9) . . ?
O7 Se3 Sr2 38.6(4) . 1_565 ?
O7 Se3 Sr2 74.1(5) . . ?
O8 Se3 Sr2 119.1(6) . 1_565 ?
O8 Se3 Sr2 32.3(6) . . ?
O8 Se3 O6 105.5(8) . . ?
O8 Se3 O7 102.8(7) . . ?
Sr1 Se4 Sr2 77.69(11) 4_645 . ?
Sr1 Se4 Sr2 77.57(11) 4_645 3 ?
Sr2 Se4 Sr2 139.4(2) 3 . ?
O10 Se4 Sr1 105.1(6) . 4_645 ?
O10 Se4 Sr2 104.1(5) . . ?
O10 Se4 Sr2 53.3(5) . 3 ?
O10 Se4 O11 96.7(9) . . ?
O11 Se4 Sr1 52.1(6) . 4_645 ?
O11 Se4 Sr2 129.2(6) . . ?
O11 Se4 Sr2 44.2(5) . 3 ?
O12 Se4 Sr1 44.1(5) . 4_645 ?
O12 Se4 Sr2 109.6(5) . 3 ?
O12 Se4 Sr2 35.0(5) . . ?
O12 Se4 O10 100.9(7) . . ?
O12 Se4 O11 96.1(8) . . ?
Sr2 O1 Sr1 123.2(6) 2_664 3_455 ?
Se1 O1 Sr1 122.0(8) . 3_455 ?
Se1 O1 Sr2 110.5(7) . 2_664 ?
Sr2 O2 Sr1 108.5(6) 2_654 . ?
Se1 O2 Sr1 99.0(7) . . ?
Se1 O2 Sr2 123.8(8) . 2_654 ?
Se1 O2 Be1 122.6(14) . 1_545 ?
Be1 O2 Sr1 95.4(13) 1_545 . ?
Be1 O2 Sr2 102.8(12) 1_545 2_654 ?
Sr1 O3 Sr2 108.5(6) . 2_664 ?
Se1 O3 Sr1 108.7(7) . . ?
Se1 O3 Sr2 96.3(6) . 2_664 ?
Be1 O3 Sr1 121.9(13) . . ?
Be1 O3 Sr2 95.9(13) . 2_664 ?
Be1 O3 Se1 120.2(14) . . ?
Se2 O4 Sr1 133.7(8) . . ?
Se2 O5 Sr1 115.0(7) . 1_565 ?
Be1 O5 Sr1 108.2(13) . 1_565 ?
Be1 O5 Se2 134.4(14) . . ?
Be1 O6 Se3 131.3(19) . . ?
Se3 O7 Sr2 116.2(6) . 1_565 ?
Be2 O7 Sr2 108.6(13) 3_465 1_565 ?
Be2 O7 Se3 134.6(14) 3_465 . ?
Se3 O8 Sr2 127.3(8) . . ?
Be2 O9 Se2 125.5(18) . . ?
Sr1 O10 Sr2 108.8(6) 4_655 3 ?
Se4 O10 Sr1 126.0(7) . 4_655 ?
Se4 O10 Sr2 98.3(6) . 3 ?
Be2 O10 Sr1 103.7(12) . 4_655 ?
Be2 O10 Sr2 93.7(12) . 3 ?
Be2 O10 Se4 120.5(14) . . ?
Sr2 O11 Sr1 109.8(7) 3 4_645 ?
Se4 O11 Sr1 98.7(7) . 4_645 ?
Se4 O11 Sr2 107.9(7) . 3 ?
Be2 O11 Sr1 95.9(14) 1_545 4_645 ?
Be2 O11 Sr2 120.9(13) 1_545 3 ?
Be2 O11 Se4 119.8(15) 1_545 . ?
Sr2 O12 Sr1 125.2(6) . 4_645 ?
Se4 O12 Sr1 109.0(6) . 4_645 ?
Se4 O12 Sr2 122.5(7) . . ?
Sr1 Be1 Sr1 90.2(7) 1_565 . ?
Sr2 Be1 Sr1 76.2(6) 2_664 . ?
Sr2 Be1 Sr1 80.0(7) 2_664 1_565 ?
O2 Be1 Sr1 115.1(14) 1_565 . ?
O2 Be1 Sr1 54.9(10) 1_565 1_565 ?
O2 Be1 Sr2 48.1(10) 1_565 2_664 ?
O3 Be1 Sr1 36.1(9) . . ?
O3 Be1 Sr1 112.3(15) . 1_565 ?
O3 Be1 Sr2 55.9(11) . 2_664 ?
O3 Be1 O2 104(2) . 1_565 ?
O5 Be1 Sr1 45.4(10) . 1_565 ?
O5 Be1 Sr1 77.6(12) . . ?
O5 Be1 Sr2 118.4(16) . 2_664 ?
O5 Be1 O2 99.4(18) . 1_565 ?
O5 Be1 O3 114(2) . . ?
O6 Be1 Sr1 136.5(15) . 1_565 ?
O6 Be1 Sr1 130.0(15) . . ?
O6 Be1 Sr2 120.4(18) . 2_664 ?
O6 Be1 O2 108.1(19) . 1_565 ?
O6 Be1 O3 110.7(19) . . ?
O6 Be1 O5 119(2) . . ?
Sr1 Be2 Sr2 76.6(7) 4_655 3_565 ?
Sr1 Be2 Sr2 81.2(7) 4_655 3 ?
Sr2 Be2 Sr2 90.5(7) 3 3_565 ?
O7 Be2 Sr1 116.6(15) 3_565 4_655 ?
O7 Be2 Sr2 74.6(12) 3_565 3_565 ?
O7 Be2 Sr2 44.5(9) 3_565 3 ?
O7 Be2 O10 101.0(18) 3_565 . ?
O7 Be2 O11 111(2) 3_565 1_565 ?
O9 Be2 Sr1 119.3(17) . 4_655 ?
O9 Be2 Sr2 136.6(17) . 3 ?
O9 Be2 Sr2 129.7(16) . 3_565 ?
O9 Be2 O7 123(2) . 3_565 ?
O9 Be2 O10 107(2) . . ?
O9 Be2 O11 110.1(19) . 1_565 ?
O10 Be2 Sr1 47.6(10) . 4_655 ?
O10 Be2 Sr2 115.7(15) . 3_565 ?
O10 Be2 Sr2 56.8(10) . 3 ?
O11 Be2 Sr1 55.2(11) 1_565 4_655 ?
O11 Be2 Sr2 112.8(15) 1_565 3 ?
O11 Be2 Sr2 36.7(9) 1_565 3_565 ?
O11 Be2 O10 103(2) 1_565 . ?

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
Sr1 Se1 O1 Sr1 155.5(6) . . . 3_455 ?
Sr1 Se1 O1 Sr2 157.6(13) 3_455 . . 2_664 ?
Sr1 Se1 O1 Sr2 -46.9(7) . . . 2_664 ?
Sr1 Se1 O2 Sr1 141.4(4) 3_455 . . . ?
Sr1 Se1 O2 Sr2 -119.5(11) . . . 2_654 ?
Sr1 Se1 O2 Sr2 21.9(10) 3_455 . . 2_654 ?
Sr1 Se1 O2 Be1 -116.3(16) 3_455 . . 1_545 ?
Sr1 Se1 O2 Be1 102.3(17) . . . 1_545 ?
Sr1 Se1 O3 Sr1 -124.0(5) 3_455 . . . ?
Sr1 Se1 O3 Sr2 -12.0(8) 3_455 . . 2_664 ?
Sr1 Se1 O3 Sr2 112.0(8) . . . 2_664 ?
Sr1 Se1 O3 Be1 -147.4(19) . . . . ?
Sr1 Se1 O3 Be1 88.6(17) 3_455 . . . ?
Sr1 Se2 O4 Sr1 -27.6(15) 1_565 . . . ?
Sr1 Se2 O5 Sr1 -102.0(7) . . . 1_565 ?
Sr1 Se2 O5 Be1 58.0(19) . . . . ?
Sr1 Se2 O5 Be1 160(2) 1_565 . . . ?
Sr1 Se2 O9 Be2 127.5(17) . . . . ?
Sr1 Se2 O9 Be2 -125.7(17) 1_565 . . . ?
Sr1 Se4 O10 Sr1 -59.3(9) 4_645 . . 4_655 ?
Sr1 Se4 O10 Sr2 61.4(5) 4_645 . . 3 ?
Sr1 Se4 O10 Be2 160.7(15) 4_645 . . . ?
Sr1 Se4 O11 Sr2 -114.2(10) 4_645 . . 3 ?
Sr1 Se4 O11 Be2 102.0(18) 4_645 . . 1_545 ?
Sr1 Se4 O12 Sr2 -160.4(12) 4_645 . . . ?
Sr1 O3 Be1 Sr1 56.3(18) . . . 1_565 ?
Sr1 O3 Be1 Sr2 116.1(13) . . . 2_664 ?
Sr1 O3 Be1 O2 113.7(16) . . . 1_565 ?
Sr1 O3 Be1 O5 7(3) . . . . ?
Sr1 O3 Be1 O6 -130.5(17) . . . . ?
Sr1 O5 Be1 Sr1 102.8(7) 1_565 . . . ?
Sr1 O5 Be1 Sr2 36.1(16) 1_565 . . 2_664 ?
Sr1 O5 Be1 O2 -11.0(17) 1_565 . . 1_565 ?
Sr1 O5 Be1 O3 98.7(19) 1_565 . . . ?
Sr1 O5 Be1 O6 -128.0(18) 1_565 . . . ?
Sr1 O10 Be2 Sr2 110.4(8) 4_655 . . 3 ?
Sr1 O10 Be2 Sr2 38.0(14) 4_655 . . 3_565 ?
Sr1 O10 Be2 O7 116.1(14) 4_655 . . 3_565 ?
Sr1 O10 Be2 O9 -114.5(16) 4_655 . . . ?
Sr1 O10 Be2 O11 1.4(19) 4_655 . . 1_565 ?
Sr2 Se1 O1 Sr1 -157.6(13) 2_664 . . 3_455 ?
Sr2 Se1 O2 Sr1 60.2(6) 2_664 . . . ?
Sr2 Se1 O2 Sr2 -59.3(9) 2_664 . . 2_654 ?
Sr2 Se1 O2 Be1 162.6(15) 2_664 . . 1_545 ?
Sr2 Se1 O3 Sr1 -112.0(8) 2_664 . . . ?
Sr2 Se1 O3 Be1 100.6(16) 2_664 . . . ?
Sr2 Se3 O6 Be1 123.3(17) 1_565 . . . ?
Sr2 Se3 O6 Be1 -123.7(17) . . . . ?
Sr2 Se3 O7 Sr2 106.1(7) . . . 1_565 ?
Sr2 Se3 O7 Be2 -170(2) 1_565 . . 3_465 ?
Sr2 Se3 O7 Be2 -63.4(19) . . . 3_465 ?
Sr2 Se3 O8 Sr2 10.1(12) 1_565 . . . ?
Sr2 Se4 O10 Sr1 -120.6(11) 3 . . 4_655 ?
Sr2 Se4 O10 Sr1 21.5(10) . . . 4_655 ?
Sr2 Se4 O10 Sr2 142.2(4) . . . 3 ?
Sr2 Se4 O10 Be2 99.3(16) 3 . . . ?
Sr2 Se4 O10 Be2 -118.5(15) . . . . ?
Sr2 Se4 O11 Sr1 114.2(10) 3 . . 4_645 ?
Sr2 Se4 O11 Sr1 -10.4(9) . . . 4_645 ?
Sr2 Se4 O11 Sr2 -124.6(6) . . . 3 ?
Sr2 Se4 O11 Be2 -144(2) 3 . . 1_545 ?
Sr2 Se4 O11 Be2 91.6(18) . . . 1_545 ?
Sr2 Se4 O12 Sr1 -45.8(6) 3 . . 4_645 ?
Sr2 Se4 O12 Sr1 160.4(12) . . . 4_645 ?
Sr2 Se4 O12 Sr2 153.7(6) 3 . . . ?
Sr2 O3 Be1 Sr1 -59.8(12) 2_664 . . 1_565 ?
Sr2 O3 Be1 Sr1 -116.1(13) 2_664 . . . ?
Sr2 O3 Be1 O2 -2.4(17) 2_664 . . 1_565 ?
Sr2 O3 Be1 O5 -109.4(18) 2_664 . . . ?
Sr2 O3 Be1 O6 113.4(19) 2_664 . . . ?
Sr2 O10 Be2 Sr1 -110.4(8) 3 . . 4_655 ?
Sr2 O10 Be2 Sr2 -72.4(12) 3 . . 3_565 ?
Sr2 O10 Be2 O7 5.7(15) 3 . . 3_565 ?
Sr2 O10 Be2 O9 135.1(17) 3 . . . ?
Sr2 O10 Be2 O11 -109.0(15) 3 . . 1_565 ?
Se1 O3 Be1 Sr1 -160.6(9) . . . 1_565 ?
Se1 O3 Be1 Sr1 143(2) . . . . ?
Se1 O3 Be1 Sr2 -100.8(12) . . . 2_664 ?
Se1 O3 Be1 O2 -103.2(18) . . . 1_565 ?
Se1 O3 Be1 O5 149.9(15) . . . . ?
Se1 O3 Be1 O6 13(3) . . . . ?
Se2 O5 Be1 Sr1 -58.2(17) . . . . ?
Se2 O5 Be1 Sr1 -161(2) . . . 1_565 ?
Se2 O5 Be1 Sr2 -124.9(16) . . . 2_664 ?
Se2 O5 Be1 O2 -172.0(13) . . . 1_565 ?
Se2 O5 Be1 O3 -62(3) . . . . ?
Se2 O5 Be1 O6 71(3) . . . . ?
Se2 O9 Be2 Sr1 165.1(9) . . . 4_655 ?
Se2 O9 Be2 Sr2 -85(3) . . . 3 ?
Se2 O9 Be2 Sr2 68(2) . . . 3_565 ?
Se2 O9 Be2 O7 -29(3) . . . 3_565 ?
Se2 O9 Be2 O10 -144.6(14) . . . . ?
Se2 O9 Be2 O11 104(2) . . . 1_565 ?
Se3 O6 Be1 Sr1 -77(3) . . . 1_565 ?
Se3 O6 Be1 Sr1 76(2) . . . . ?
Se3 O6 Be1 Sr2 174.1(8) . . . 2_664 ?
Se3 O6 Be1 O2 -134.5(16) . . . 1_565 ?
Se3 O6 Be1 O3 112(2) . . . . ?
Se3 O6 Be1 O5 -22(3) . . . . ?
Se4 O10 Be2 Sr1 147.7(16) . . . 4_655 ?
Se4 O10 Be2 Sr2 -174.4(8) . . . 3_565 ?
Se4 O10 Be2 Sr2 -101.9(12) . . . 3 ?
Se4 O10 Be2 O7 -96.3(18) . . . 3_565 ?
Se4 O10 Be2 O9 33(2) . . . . ?
Se4 O10 Be2 O11 149.0(13) . . . 1_565 ?
O1 Se1 O2 Sr1 104.6(7) . . . . ?
O1 Se1 O2 Sr2 -14.9(11) . . . 2_654 ?
O1 Se1 O2 Be1 -153.0(16) . . . 1_545 ?
O1 Se1 O3 Sr1 -109.2(7) . . . . ?
O1 Se1 O3 Sr2 2.7(7) . . . 2_664 ?
O1 Se1 O3 Be1 103.3(17) . . . . ?
O2 Se1 O1 Sr1 101.0(9) . . . 3_455 ?
O2 Se1 O1 Sr2 -101.4(8) . . . 2_664 ?
O2 Se1 O3 Sr1 -6.1(10) . . . . ?
O2 Se1 O3 Sr2 105.9(6) . . . 2_664 ?
O2 Se1 O3 Be1 -153.5(16) . . . . ?
O3 Se1 O1 Sr1 -160.9(8) . . . 3_455 ?
O3 Se1 O1 Sr2 -3.3(8) . . . 2_664 ?
O3 Se1 O2 Sr1 5.3(9) . . . . ?
O3 Se1 O2 Sr2 -114.2(9) . . . 2_654 ?
O3 Se1 O2 Be1 107.7(17) . . . 1_545 ?
O4 Se2 O5 Sr1 -108.4(9) . . . 1_565 ?
O4 Se2 O5 Be1 52(2) . . . . ?
O4 Se2 O9 Be2 99.7(19) . . . . ?
O5 Se2 O4 Sr1 13.3(16) . . . . ?
O5 Se2 O9 Be2 -154.3(18) . . . . ?
O6 Se3 O7 Sr2 -130.0(8) . . . 1_565 ?
O6 Se3 O7 Be2 60(2) . . . 3_465 ?
O6 Se3 O8 Sr2 -133.2(11) . . . . ?
O7 Se3 O6 Be1 158.0(17) . . . . ?
O7 Se3 O8 Sr2 -27.6(12) . . . . ?
O8 Se3 O6 Be1 -95.2(18) . . . . ?
O8 Se3 O7 Sr2 121.1(7) . . . 1_565 ?
O8 Se3 O7 Be2 -48(2) . . . 3_465 ?
O9 Se2 O4 Sr1 116.0(14) . . . . ?
O9 Se2 O5 Sr1 144.8(8) . . . 1_565 ?
O9 Se2 O5 Be1 -55(2) . . . . ?
O10 Se4 O11 Sr1 103.9(6) . . . 4_645 ?
O10 Se4 O11 Sr2 -10.3(10) . . . 3 ?
O10 Se4 O11 Be2 -154.1(17) . . . 1_545 ?
O10 Se4 O12 Sr1 -100.5(7) . . . 4_645 ?
O10 Se4 O12 Sr2 99.1(9) . . . . ?
O11 Se4 O10 Sr1 -111.7(9) . . . 4_655 ?
O11 Se4 O10 Sr2 8.9(9) . . . 3 ?
O11 Se4 O10 Be2 108.2(16) . . . . ?
O11 Se4 O12 Sr1 -2.5(8) . . . 4_645 ?
O11 Se4 O12 Sr2 -162.9(8) . . . . ?
O12 Se4 O10 Sr1 -14.2(11) . . . 4_655 ?
O12 Se4 O10 Sr2 106.5(6) . . . 3 ?
O12 Se4 O10 Be2 -154.2(15) . . . . ?
O12 Se4 O11 Sr1 2.2(7) . . . 4_645 ?
O12 Se4 O11 Sr2 -112.0(8) . . . 3 ?
O12 Se4 O11 Be2 104.2(18) . . . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(6)
2 0.37(6)

_exptl_crystal_recrystallization_method 'hydrothermal method'
