# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_hsz20200704001_0m
_database_code_depnum_ccdc_archive 'CCDC 2295613'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.33(B36 Li12 Mg9 O72 Sr3)'
_chemical_formula_sum            'B12 Li4 Mg3 O24 Sr'
_chemical_formula_weight         702.02
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.824(3)
_cell_length_b                   14.824(3)
_cell_length_c                   6.504(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1237.8(8)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.565
_cell_measurement_theta_min      2.748
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0762 before and 0.0381 after correction. The Ratio of minimum to maximum transmission is 0.7973. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2429
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                565
_reflns_number_total             631
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.107
_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)+(0.0623P)²+8.9218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Li1, Mg1}
2. Uiso/Uaniso restraints and constraints
Uanis(Li1) = Uanis(Mg1)
3. Others
 Fixed Sof: Mg1(0.33333) Li1(0.66667)
;
_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 0.000000 0.000000 0.500000 0.0251(3) Uani 1 6 d S T P . .
Mg1 Mg 0.1632(3) 0.2332(3) 0.7522(6) 0.0402(9) Uani 0.3333 1 d . . . . .
Mg2 Mg 0.000000 0.000000 0.000000 0.0069(5) Uani 1 6 d S T P . .
B1 B 0.1434(3) 0.2000(3) 0.1966(6) 0.0106(7) Uani 1 1 d . . . . .
B2 B 0.3048(3) 0.2763(3) 0.4190(6) 0.0101(7) Uani 1 1 d . . . . .
O1 O 0.04198(18) 0.12790(18) 0.1879(4) 0.0117(5) Uani 1 1 d . . . . .
O2 O 0.19136(19) 0.28205(19) 0.0584(4) 0.0138(6) Uani 1 1 d . . . . .
O3 O 0.20403(19) 0.18745(19) 0.3464(4) 0.0140(6) Uani 1 1 d . . . . .
O4 O 0.29693(18) 0.29514(19) 0.6346(4) 0.0106(5) Uani 1 1 d . . . . .
Li1 Li 0.1632(3) 0.2332(3) 0.7522(6) 0.0402(9) Uani 0.6667 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
Sr1 O1 2.631(3) 11_556 ?
Sr1 O1 2.631(3) 10_556 ?
Sr1 O1 2.631(2) 3 ?
Sr1 O1 2.631(3) 2 ?
Sr1 O1 2.631(2) 12_556 ?
Sr1 O1 2.631(3) . ?
Sr1 O3 3.076(2) 11_556 ?
Sr1 O3 3.076(2) 3 ?
Sr1 O3 3.076(2) 12_556 ?
Sr1 O3 3.076(2) 2 ?
Sr1 O3 3.076(2) . ?
Sr1 O3 3.076(2) 10_556 ?
Mg2 O1 2.072(2) . ?
Mg2 O1 2.072(2) 2 ?
Mg2 O1 2.072(2) 11 ?
Mg2 O1 2.072(2) 12 ?
Mg2 O1 2.072(2) 3 ?
Mg2 O1 2.072(2) 10 ?
B1 O1 1.341(4) . ?
B1 O2 1.388(4) . ?
B1 O3 1.400(4) . ?
B2 O2 1.506(4) 5 ?
B2 O3 1.491(4) . ?
B2 O4 1.454(4) 9_554 ?
B2 O4 1.446(4) . ?
O4 Li1 1.881(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O1 180.0 11_556 2 ?
O1 Sr1 O1 66.86(8) 12_556 10_556 ?
O1 Sr1 O1 113.14(8) 12_556 . ?
O1 Sr1 O1 66.86(8) 11_556 12_556 ?
O1 Sr1 O1 113.14(8) 11_556 . ?
O1 Sr1 O1 113.14(8) 2 12_556 ?
O1 Sr1 O1 113.14(8) 2 10_556 ?
O1 Sr1 O1 113.14(8) 11_556 3 ?
O1 Sr1 O1 113.14(8) 3 10_556 ?
O1 Sr1 O1 66.86(8) 2 3 ?
O1 Sr1 O1 66.86(8) 2 . ?
O1 Sr1 O1 180.0 12_556 3 ?
O1 Sr1 O1 66.86(8) 3 . ?
O1 Sr1 O1 66.86(8) 11_556 10_556 ?
O1 Sr1 O1 180.0 10_556 . ?
O1 Sr1 O3 114.24(7) 3 10_556 ?
O1 Sr1 O3 132.30(7) 12_556 3 ?
O1 Sr1 O3 109.37(7) 11_556 10_556 ?
O1 Sr1 O3 132.30(7) . 10_556 ?
O1 Sr1 O3 114.24(7) 10_556 2 ?
O1 Sr1 O3 114.24(7) 12_556 . ?
O1 Sr1 O3 65.76(7) 12_556 10_556 ?
O1 Sr1 O3 132.30(7) 10_556 . ?
O1 Sr1 O3 70.63(7) 10_556 3 ?
O1 Sr1 O3 65.76(7) 11_556 12_556 ?
O1 Sr1 O3 65.76(7) . 2 ?
O1 Sr1 O3 47.70(7) 12_556 12_556 ?
O1 Sr1 O3 70.63(7) 2 10_556 ?
O1 Sr1 O3 109.37(7) 10_556 12_556 ?
O1 Sr1 O3 114.24(7) 11_556 3 ?
O1 Sr1 O3 47.70(7) 10_556 10_556 ?
O1 Sr1 O3 47.70(7) 11_556 11_556 ?
O1 Sr1 O3 109.37(7) 2 . ?
O1 Sr1 O3 132.30(7) 2 11_556 ?
O1 Sr1 O3 65.76(7) 3 . ?
O1 Sr1 O3 109.37(7) 12_556 11_556 ?
O1 Sr1 O3 47.70(7) . . ?
O1 Sr1 O3 70.63(7) 3 11_556 ?
O1 Sr1 O3 114.24(7) 2 12_556 ?
O1 Sr1 O3 65.76(7) 10_556 11_556 ?
O1 Sr1 O3 132.30(7) 3 12_556 ?
O1 Sr1 O3 114.24(7) . 11_556 ?
O1 Sr1 O3 70.63(7) . 12_556 ?
O1 Sr1 O3 132.30(7) 11_556 2 ?
O1 Sr1 O3 65.76(7) 2 3 ?
O1 Sr1 O3 47.70(7) 2 2 ?
O1 Sr1 O3 47.70(7) 3 3 ?
O1 Sr1 O3 70.63(7) 12_556 2 ?
O1 Sr1 O3 109.37(7) . 3 ?
O1 Sr1 O3 109.37(7) 3 2 ?
O1 Sr1 O3 70.63(7) 11_556 . ?
O3 Sr1 O3 109.98(4) 11_556 12_556 ?
O3 Sr1 O3 70.02(4) 11_556 . ?
O3 Sr1 O3 109.98(4) . 3 ?
O3 Sr1 O3 70.02(4) 2 12_556 ?
O3 Sr1 O3 109.98(4) 2 . ?
O3 Sr1 O3 109.98(4) 10_556 12_556 ?
O3 Sr1 O3 180.0 11_556 2 ?
O3 Sr1 O3 70.02(4) . 12_556 ?
O3 Sr1 O3 70.02(4) 11_556 3 ?
O3 Sr1 O3 180.0 10_556 . ?
O3 Sr1 O3 70.02(4) 10_556 3 ?
O3 Sr1 O3 109.98(4) 11_556 10_556 ?
O3 Sr1 O3 180.00(3) 12_556 3 ?
O3 Sr1 O3 70.02(4) 2 10_556 ?
O3 Sr1 O3 109.98(4) 2 3 ?
Sr1 Mg2 Sr1 180.0 1_554 . ?
Sr1 Mg2 Mg1 117.68(6) 1_554 12_556 ?
Sr1 Mg2 Mg1 62.32(6) 1_554 3_554 ?
Sr1 Mg2 Mg1 62.32(6) . 11_556 ?
Sr1 Mg2 Mg1 62.32(6) . 12_556 ?
Sr1 Mg2 Mg1 62.32(6) 1_554 2_554 ?
Sr1 Mg2 Mg1 117.68(6) . 3_554 ?
Sr1 Mg2 Mg1 117.68(6) . 2_554 ?
Sr1 Mg2 Mg1 117.68(6) 1_554 11_556 ?
Mg1 Mg2 Mg1 180.00(16) 11_556 2_554 ?
Mg1 Mg2 Mg1 100.15(8) 2_554 3_554 ?
Mg1 Mg2 Mg1 79.85(8) 11_556 3_554 ?
Mg1 Mg2 Mg1 180.0 12_556 3_554 ?
Mg1 Mg2 Mg1 79.85(8) 2_554 12_556 ?
Mg1 Mg2 Mg1 100.15(8) 11_556 12_556 ?
O1 Mg2 Sr1 126.12(7) 10 . ?
O1 Mg2 Sr1 53.88(7) 12 1_554 ?
O1 Mg2 Sr1 126.12(7) 2 1_554 ?
O1 Mg2 Sr1 53.88(7) . . ?
O1 Mg2 Sr1 53.88(7) 11 1_554 ?
O1 Mg2 Sr1 126.12(7) 12 . ?
O1 Mg2 Sr1 126.12(7) . 1_554 ?
O1 Mg2 Sr1 53.88(7) 3 . ?
O1 Mg2 Sr1 126.12(7) 3 1_554 ?
O1 Mg2 Sr1 126.12(7) 11 . ?
O1 Mg2 Sr1 53.88(7) 2 . ?
O1 Mg2 Sr1 53.88(7) 10 1_554 ?
O1 Mg2 Mg1 69.76(9) 10 2_554 ?
O1 Mg2 Mg1 112.24(9) 12 3_554 ?
O1 Mg2 Mg1 69.76(9) . 11_556 ?
O1 Mg2 Mg1 31.33(9) 12 2_554 ?
O1 Mg2 Mg1 31.33(9) 3 11_556 ?
O1 Mg2 Mg1 148.67(9) 3 2_554 ?
O1 Mg2 Mg1 31.33(9) 10 3_554 ?
O1 Mg2 Mg1 112.24(9) 11 2_554 ?
O1 Mg2 Mg1 69.76(9) 11 3_554 ?
O1 Mg2 Mg1 67.76(9) 2 2_554 ?
O1 Mg2 Mg1 112.24(9) 2 11_556 ?
O1 Mg2 Mg1 110.24(9) 10 11_556 ?
O1 Mg2 Mg1 148.67(9) 12 11_556 ?
O1 Mg2 Mg1 148.67(9) 10 12_556 ?
O1 Mg2 Mg1 148.67(9) . 3_554 ?
O1 Mg2 Mg1 31.33(9) . 12_556 ?
O1 Mg2 Mg1 67.76(9) 3 3_554 ?
O1 Mg2 Mg1 67.76(9) 12 12_556 ?
O1 Mg2 Mg1 110.24(9) 2 3_554 ?
O1 Mg2 Mg1 112.24(9) 3 12_556 ?
O1 Mg2 Mg1 67.76(9) 11 11_556 ?
O1 Mg2 Mg1 110.24(9) 11 12_556 ?
O1 Mg2 Mg1 69.76(9) 2 12_556 ?
O1 Mg2 Mg1 110.24(9) . 2_554 ?
O1 Mg2 O1 88.78(10) . 2 ?
O1 Mg2 O1 88.78(10) 10 11 ?
O1 Mg2 O1 88.78(10) . 3 ?
O1 Mg2 O1 91.22(10) 12 2 ?
O1 Mg2 O1 91.22(10) 3 11 ?
O1 Mg2 O1 91.22(10) 10 3 ?
O1 Mg2 O1 88.78(10) 12 11 ?
O1 Mg2 O1 88.78(10) 3 2 ?
O1 Mg2 O1 91.22(10) . 11 ?
O1 Mg2 O1 180.0(2) 11 2 ?
O1 Mg2 O1 91.22(10) 10 2 ?
O1 Mg2 O1 88.78(10) 10 12 ?
O1 Mg2 O1 180.00(11) 12 3 ?
O1 Mg2 O1 180.0 10 . ?
O1 Mg2 O1 91.22(10) . 12 ?
Mg1 B1 Sr1 68.42(11) 11_556 . ?
O1 B1 Sr1 49.29(16) . . ?
O1 B1 Mg1 100.5(2) . 11_556 ?
O1 B1 O2 123.4(3) . . ?
O1 B1 O3 117.5(3) . . ?
O2 B1 Sr1 172.4(2) . . ?
O2 B1 Mg1 117.3(2) . 11_556 ?
O2 B1 O3 119.0(3) . . ?
O3 B1 Sr1 68.43(17) . . ?
O3 B1 Mg1 44.13(18) . 11_556 ?
O2 B2 Mg1 62.72(17) 5 11_556 ?
O3 B2 Mg1 43.34(17) . 11_556 ?
O3 B2 O2 106.1(3) . 5 ?
O4 B2 Mg1 123.5(2) . 11_556 ?
O4 B2 Mg1 125.6(2) 9_554 11_556 ?
O4 B2 O2 109.4(3) . 5 ?
O4 B2 O2 111.6(3) 9_554 5 ?
O4 B2 O3 109.6(3) . . ?
O4 B2 O3 110.5(3) 9_554 . ?
O4 B2 O4 109.6(3) . 9_554 ?
Mg1 O1 Sr1 96.26(14) 12_556 . ?
Mg1 O1 Mg2 116.28(15) 12_556 . ?
Mg2 O1 Sr1 86.62(9) . . ?
B1 O1 Sr1 108.0(2) . . ?
B1 O1 Mg1 121.7(2) . 12_556 ?
B1 O1 Mg2 117.3(2) . . ?
Mg1 O2 Mg1 82.33(17) 1_554 16 ?
B1 O2 Mg1 139.6(2) . 16 ?
B1 O2 Mg1 112.8(2) . 1_554 ?
B1 O2 B2 119.5(3) . 9_554 ?
B2 O2 Mg1 109.6(2) 9_554 1_554 ?
B2 O2 Mg1 86.20(19) 9_554 16 ?
Mg1 O3 Sr1 82.34(13) 11_556 . ?
B1 O3 Sr1 86.54(19) . . ?
B1 O3 Mg1 108.1(2) . 11_556 ?
B1 O3 B2 122.0(3) . . ?
B2 O3 Sr1 142.51(19) . . ?
B2 O3 Mg1 107.4(2) . 11_556 ?
B2 O4 B2 120.0(2) . 5 ?
B2 O4 Li1 122.1(2) 5 . ?
B2 O4 Li1 117.9(2) . . ?
Mg1 Li1 Sr1 141.62(19) 16_556 . ?
Mg1 Li1 Mg2 117.91(17) 16_556 1_556 ?
Mg2 Li1 Sr1 55.78(6) 1_556 . ?
O1 Li1 Sr1 48.68(11) 11_556 . ?
O1 Li1 Mg1 146.9(3) 11_556 16_556 ?
O1 Li1 Mg2 32.39(9) 11_556 1_556 ?
O1 Li1 O2 95.2(2) 11_556 1_556 ?
O1 Li1 O2 158.6(2) 11_556 16 ?
O1 Li1 O3 98.95(19) 11_556 12_556 ?
O2 Li1 Sr1 111.39(14) 16 . ?
O2 Li1 Sr1 135.44(18) 1_556 . ?
O2 Li1 Mg1 55.85(14) 1_556 16_556 ?
O2 Li1 Mg1 41.82(12) 16 16_556 ?
O2 Li1 Mg2 134.78(14) 16 1_556 ?
O2 Li1 Mg2 79.72(14) 1_556 1_556 ?
O2 Li1 O2 97.67(17) 1_556 16 ?
O2 Li1 O3 111.73(19) 1_556 12_556 ?
O3 Li1 Sr1 61.10(11) 12_556 . ?
O3 Li1 Mg1 80.56(18) 12_556 16_556 ?
O3 Li1 Mg2 78.57(13) 12_556 1_556 ?
O3 Li1 O2 60.34(13) 12_556 16 ?
O4 Li1 Sr1 109.44(17) . . ?
O4 Li1 Mg1 98.5(2) . 16_556 ?
O4 Li1 Mg2 135.7(2) . 1_556 ?
O4 Li1 O1 104.3(2) . 11_556 ?
O4 Li1 O2 89.14(18) . 16 ?
O4 Li1 O2 103.8(2) . 1_556 ?
O4 Li1 O3 135.1(2) . 12_556 ?

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 B1 O1 Mg1 109.6(3) . . . 12_556 ?
Sr1 B1 O1 Mg2 -95.60(19) . . . . ?
Sr1 B1 O3 Mg1 80.77(16) . . . 11_556 ?
Sr1 B1 O3 B2 -154.1(3) . . . . ?
Mg1 B1 O1 Sr1 49.28(19) 11_556 . . . ?
Mg1 B1 O1 Mg1 158.9(2) 11_556 . . 12_556 ?
Mg1 B1 O1 Mg2 -46.3(2) 11_556 . . . ?
Mg1 B1 O2 Mg1 -180.0(2) 11_556 . . 16 ?
Mg1 B1 O2 Mg1 74.3(3) 11_556 . . 1_554 ?
Mg1 B1 O2 B2 -56.7(3) 11_556 . . 9_554 ?
Mg1 B1 O3 Sr1 -80.77(16) 11_556 . . . ?
Mg1 B1 O3 B2 125.1(4) 11_556 . . . ?
Mg1 B2 O3 Sr1 100.3(3) 11_556 . . . ?
Mg1 B2 O3 B1 -125.5(3) 11_556 . . . ?
Mg1 B2 O4 B2 120.2(4) 11_556 . . 5 ?
Mg1 B2 O4 Li1 -61.0(4) 11_556 . . . ?
B2 O4 Li1 Sr1 30.1(3) . . . . ?
B2 O4 Li1 Sr1 -151.1(2) 5 . . . ?
B2 O4 Li1 Mg1 55.6(3) 5 . . 16_556 ?
B2 O4 Li1 Mg1 -123.2(3) . . . 16_556 ?
B2 O4 Li1 Mg2 90.7(3) . . . 1_556 ?
B2 O4 Li1 Mg2 -90.6(3) 5 . . 1_556 ?
B2 O4 Li1 O1 -100.3(3) 5 . . 11_556 ?
B2 O4 Li1 O1 80.9(3) . . . 11_556 ?
B2 O4 Li1 O2 -180.0(2) . . . 1_556 ?
B2 O4 Li1 O2 -82.3(2) . . . 16 ?
B2 O4 Li1 O2 96.5(3) 5 . . 16 ?
B2 O4 Li1 O2 -1.2(3) 5 . . 1_556 ?
B2 O4 Li1 O3 -38.0(4) . . . 12_556 ?
B2 O4 Li1 O3 140.7(3) 5 . . 12_556 ?
O1 B1 O2 Mg1 -51.5(4) . . . 1_554 ?
O1 B1 O2 Mg1 54.2(5) . . . 16 ?
O1 B1 O2 B2 177.5(3) . . . 9_554 ?
O1 B1 O3 Sr1 -4.8(3) . . . . ?
O1 B1 O3 Mg1 76.0(3) . . . 11_556 ?
O1 B1 O3 B2 -158.9(3) . . . . ?
O2 B1 O1 Sr1 -177.8(3) . . . . ?
O2 B1 O1 Mg1 -68.2(4) . . . 12_556 ?
O2 B1 O1 Mg2 86.6(4) . . . . ?
O2 B1 O3 Sr1 178.7(3) . . . . ?
O2 B1 O3 Mg1 -100.5(3) . . . 11_556 ?
O2 B1 O3 B2 24.7(5) . . . . ?
O2 B2 O3 Sr1 99.8(3) 5 . . . ?
O2 B2 O3 Mg1 -0.5(3) 5 . . 11_556 ?
O2 B2 O3 B1 -125.9(3) 5 . . . ?
O2 B2 O4 B2 50.7(4) 5 . . 5 ?
O2 B2 O4 Li1 -130.5(3) 5 . . . ?
O3 B1 O1 Sr1 5.9(4) . . . . ?
O3 B1 O1 Mg1 115.5(3) . . . 12_556 ?
O3 B1 O1 Mg2 -89.7(3) . . . . ?
O3 B1 O2 Mg1 124.8(3) . . . 1_554 ?
O3 B1 O2 Mg1 -129.6(3) . . . 16 ?
O3 B1 O2 B2 -6.3(5) . . . 9_554 ?
O3 B2 O4 B2 166.6(3) . . . 5 ?
O3 B2 O4 Li1 -14.6(4) . . . . ?
O4 B2 O3 Sr1 -139.0(2) 9_554 . . . ?
O4 B2 O3 Sr1 -18.1(5) . . . . ?
O4 B2 O3 Mg1 120.7(3) 9_554 . . 11_556 ?
O4 B2 O3 Mg1 -118.4(3) . . . 11_556 ?
O4 B2 O3 B1 116.1(3) . . . . ?
O4 B2 O3 B1 -4.8(4) 9_554 . . . ?
O4 B2 O4 B2 -71.97(15) 9_554 . . 5 ?
O4 B2 O4 Li1 106.8(3) 9_554 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_333
_database_code_depnum_ccdc_archive 'CCDC 2295614'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B16 Mg3 O28 Rb2'
_chemical_formula_sum            'B16 Mg3 O28 Rb2'
_chemical_formula_weight         864.83
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   20.942(2)
_cell_length_b                   7.5410(6)
_cell_length_c                   13.1126(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.689(4)
_cell_angle_gamma                90
_cell_volume                     2069.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    4.969
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1495 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8844.
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    2.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8520
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_temperature      302.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1631
_reflns_number_total             2367
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Rb1A)=1-FVAR(1)
 Sof(Rb1B)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Rb1A Rb 0.7439(5) 0.4922(15) 0.0924(4) 0.0548(18) Uani 0.45(3) 1 d . . P A 2
Rb1B Rb 0.7532(3) 0.4684(6) 0.0905(3) 0.0273(10) Uani 0.55(3) 1 d . . P A 1
Mg1 Mg 0.500000 0.7505(2) 0.250000 0.0081(4) Uani 1 2 d S T P . .
Mg2 Mg 0.99877(6) 0.75351(16) 0.09691(10) 0.0081(3) Uani 1 1 d . . . . .
B1 B 0.5637(2) 0.9176(5) 0.4208(4) 0.0081(9) Uani 1 1 d . . . . .
B2 B 0.5835(2) 0.5899(6) 0.4188(3) 0.0079(9) Uani 1 1 d . . . . .
B3 B 0.5688(2) 0.4176(6) 0.5862(4) 0.0093(9) Uani 1 1 d . . . . .
B4 B 0.6854(2) 0.5365(6) 0.3431(4) 0.0116(9) Uani 1 1 d . . . . .
B5 B 0.8127(2) 0.5171(6) 0.3369(4) 0.0121(9) Uani 1 1 d . . . . .
B6 B 0.9127(2) 0.4207(5) 0.4142(4) 0.0095(9) Uani 1 1 d . . . . .
B7 B 0.9107(2) 0.5815(6) 0.2487(4) 0.0100(9) Uani 1 1 d . . . . .
B8 B 0.9112(2) 0.9241(5) 0.2435(4) 0.0086(9) Uani 1 1 d . . . . .
O1 O 0.56277(13) 1.0671(3) 0.4797(2) 0.0096(6) Uani 1 1 d . . . . .
O2 O 0.56446(13) 0.9315(3) 0.3174(2) 0.0094(6) Uani 1 1 d . . . . .
O3 O 0.55744(13) 0.7539(3) 0.4648(2) 0.0096(6) Uani 1 1 d . . . . .
O4 O 0.55746(12) 0.5596(3) 0.3177(2) 0.0078(6) Uani 1 1 d . . . . .
O5 O 0.56321(13) 0.4362(3) 0.4829(2) 0.0108(6) Uani 1 1 d . . . . .
O6 O 0.56781(13) 0.2543(3) 0.6295(2) 0.0102(6) Uani 1 1 d . . . . .
O7 O 0.56885(13) 0.5646(3) 0.6466(2) 0.0105(6) Uani 1 1 d . . . . .
O8 O 0.65284(13) 0.6023(4) 0.4229(2) 0.0138(6) Uani 1 1 d . . . . .
O9 O 0.65887(13) 0.4517(3) 0.2622(2) 0.0126(6) Uani 1 1 d . . . . .
O10 O 0.75029(14) 0.5661(4) 0.3497(3) 0.0240(8) Uani 1 1 d . . . . .
O11 O 0.84304(13) 0.4329(4) 0.4161(2) 0.0156(7) Uani 1 1 d . . . . .
O12 O 0.84148(13) 0.5654(3) 0.2502(2) 0.0124(6) Uani 1 1 d . . . . .
O13 O 0.93954(12) 0.5563(3) 0.3509(2) 0.0082(6) Uani 1 1 d . . . . .
O14 O 0.93148(13) 0.7496(3) 0.2071(2) 0.0096(6) 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
Rb1A B3 3.728(13) 6_565 ?
Rb1A B4 3.558(9) . ?
Rb1A B4 3.463(8) 6_565 ?
Rb1A B5 3.482(8) . ?
Rb1A B5 3.686(9) 6_565 ?
Rb1A O8 2.971(7) 6_565 ?
Rb1A O9 2.908(8) . ?
Rb1A O10 3.219(7) 6_565 ?
Rb1A O10 3.418(7) . ?
Rb1A O10 3.303(12) 4_645 ?
Rb1A O11 3.203(8) 6_565 ?
Rb1A O12 2.918(8) . ?
Rb1B B4 3.502(7) 6_565 ?
Rb1B B4 3.599(8) 4_645 ?
Rb1B B5 3.449(6) . ?
Rb1B B5 3.587(7) 6_565 ?
Rb1B O8 3.042(5) 6_565 ?
Rb1B O8 3.398(8) 4_645 ?
Rb1B O9 3.042(6) . ?
Rb1B O10 3.167(5) 6_565 ?
Rb1B O10 3.135(5) 4_645 ?
Rb1B O10 3.480(6) . ?
Rb1B O11 3.095(5) 6_565 ?
Rb1B O12 2.848(5) . ?
Mg1 B1 2.865(5) 2_655 ?
Mg1 B1 2.865(5) . ?
Mg1 B3 2.912(4) 6_565 ?
Mg1 B3 2.912(4) 5_666 ?
Mg1 O2 2.097(3) . ?
Mg1 O2 2.097(3) 2_655 ?
Mg1 O4 2.061(3) 2_655 ?
Mg1 O4 2.061(3) . ?
Mg1 O6 2.156(3) 5_666 ?
Mg1 O6 2.156(3) 6_565 ?
Mg2 B1 2.857(4) 4_645 ?
Mg2 B3 2.887(4) 8_565 ?
Mg2 O1 2.137(3) 4_645 ?
Mg2 O3 2.154(3) 8_565 ?
Mg2 O5 2.144(3) 4_655 ?
Mg2 O7 2.099(3) 8_565 ?
Mg2 O13 2.073(3) 2_755 ?
Mg2 O14 2.048(3) . ?
B1 O1 1.367(5) . ?
B1 O2 1.360(5) . ?
B1 O3 1.370(5) . ?
B2 O3 1.487(5) . ?
B2 O4 1.437(5) . ?
B2 O5 1.501(5) . ?
B2 O8 1.453(5) . ?
B3 O5 1.363(5) . ?
B3 O6 1.357(5) . ?
B3 O7 1.363(5) . ?
B4 O8 1.360(5) . ?
B4 O9 1.345(6) . ?
B4 O10 1.377(5) . ?
B5 O10 1.374(5) . ?
B5 O11 1.358(6) . ?
B5 O12 1.353(5) . ?
B6 O1 1.471(6) 7_666 ?
B6 O6 1.499(5) 7_656 ?
B6 O11 1.464(5) . ?
B6 O13 1.442(5) . ?
B7 O2 1.526(5) 4_645 ?
B7 O12 1.454(5) . ?
B7 O13 1.466(5) . ?
B7 O14 1.452(5) . ?
B8 O4 1.466(5) 4_655 ?
B8 O7 1.491(5) 7_666 ?
B8 O9 1.482(5) 4_655 ?
B8 O14 1.467(5) . ?

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
B4 Rb1A B3 68.8(2) . 6_565 ?
B4 Rb1A B3 70.8(2) 6_565 6_565 ?
B4 Rb1A B4 139.1(4) 6_565 . ?
B4 Rb1A B5 176.2(4) 6_565 . ?
B4 Rb1A B5 174.9(2) . 6_565 ?
B4 Rb1A B5 43.78(13) 6_565 6_565 ?
B5 Rb1A B3 113.2(2) 6_565 6_565 ?
B5 Rb1A B3 113.0(3) . 6_565 ?
B5 Rb1A B4 44.63(13) . . ?
B5 Rb1A B5 132.5(3) . 6_565 ?
O8 Rb1A B3 54.4(2) 6_565 6_565 ?
O8 Rb1A B4 22.79(10) 6_565 6_565 ?
O8 Rb1A B4 118.9(3) 6_565 . ?
O8 Rb1A B5 160.2(2) 6_565 . ?
O8 Rb1A B5 64.88(15) 6_565 6_565 ?
O8 Rb1A O10 141.5(3) 6_565 . ?
O8 Rb1A O10 43.33(11) 6_565 6_565 ?
O8 Rb1A O10 87.6(2) 6_565 4_645 ?
O8 Rb1A O11 85.29(17) 6_565 6_565 ?
O9 Rb1A B3 54.0(2) . 6_565 ?
O9 Rb1A B4 120.6(3) . 6_565 ?
O9 Rb1A B4 21.09(11) . . ?
O9 Rb1A B5 63.03(14) . . ?
O9 Rb1A B5 163.5(2) . 6_565 ?
O9 Rb1A O8 98.9(3) . 6_565 ?
O9 Rb1A O10 42.97(12) . . ?
O9 Rb1A O10 141.9(3) . 6_565 ?
O9 Rb1A O10 74.99(16) . 4_645 ?
O9 Rb1A O11 174.8(3) . 6_565 ?
O9 Rb1A O12 84.75(18) . . ?
O10 Rb1A B3 90.1(3) . 6_565 ?
O10 Rb1A B3 94.2(2) 6_565 6_565 ?
O10 Rb1A B3 102.25(16) 4_645 6_565 ?
O10 Rb1A B4 23.42(10) 6_565 6_565 ?
O10 Rb1A B4 160.8(5) . 6_565 ?
O10 Rb1A B4 162.2(3) 6_565 . ?
O10 Rb1A B4 99.6(2) 4_645 6_565 ?
O10 Rb1A B4 83.70(16) 4_645 . ?
O10 Rb1A B4 22.66(10) . . ?
O10 Rb1A B5 21.61(10) 6_565 6_565 ?
O10 Rb1A B5 22.94(9) . . ?
O10 Rb1A B5 152.8(4) 6_565 . ?
O10 Rb1A B5 100.2(3) 4_645 6_565 ?
O10 Rb1A B5 153.5(3) . 6_565 ?
O10 Rb1A B5 80.2(2) 4_645 . ?
O10 Rb1A O10 86.07(19) 4_645 . ?
O10 Rb1A O10 175.1(3) 6_565 . ?
O10 Rb1A O10 95.3(3) 6_565 4_645 ?
O11 Rb1A B3 127.6(3) 6_565 6_565 ?
O11 Rb1A B4 154.0(2) 6_565 . ?
O11 Rb1A B4 63.16(14) 6_565 6_565 ?
O11 Rb1A B5 21.29(10) 6_565 6_565 ?
O11 Rb1A B5 113.3(3) 6_565 . ?
O11 Rb1A O10 108.5(4) 6_565 4_645 ?
O11 Rb1A O10 132.5(2) 6_565 . ?
O11 Rb1A O10 42.59(12) 6_565 6_565 ?
O12 Rb1A B3 130.5(4) . 6_565 ?
O12 Rb1A B4 65.16(15) . . ?
O12 Rb1A B4 154.4(3) . 6_565 ?
O12 Rb1A B5 111.3(3) . 6_565 ?
O12 Rb1A B5 22.24(10) . . ?
O12 Rb1A O8 175.0(6) . 6_565 ?
O12 Rb1A O10 90.0(3) . 4_645 ?
O12 Rb1A O10 132.7(4) . 6_565 ?
O12 Rb1A O10 42.52(11) . . ?
O12 Rb1A O11 91.3(2) . 6_565 ?
B4 Rb1B B4 110.28(16) 6_565 4_645 ?
B4 Rb1B B5 44.30(12) 6_565 6_565 ?
B5 Rb1B B4 75.70(15) . 4_645 ?
B5 Rb1B B4 173.9(2) . 6_565 ?
B5 Rb1B B4 96.92(19) 6_565 4_645 ?
B5 Rb1B B5 137.7(2) . 6_565 ?
B5 Rb1B O10 22.86(9) . . ?
O8 Rb1B B4 99.39(16) 4_645 6_565 ?
O8 Rb1B B4 104.50(14) 6_565 4_645 ?
O8 Rb1B B4 22.17(9) 4_645 4_645 ?
O8 Rb1B B4 22.60(9) 6_565 6_565 ?
O8 Rb1B B5 76.07(16) 4_645 6_565 ?
O8 Rb1B B5 65.64(12) 6_565 6_565 ?
O8 Rb1B B5 86.62(16) 4_645 . ?
O8 Rb1B B5 156.7(2) 6_565 . ?
O8 Rb1B O8 102.07(15) 6_565 4_645 ?
O8 Rb1B O10 43.37(9) 6_565 6_565 ?
O8 Rb1B O10 135.3(2) 6_565 . ?
O8 Rb1B O10 89.46(11) 6_565 4_645 ?
O8 Rb1B O10 104.44(15) 4_645 . ?
O8 Rb1B O11 86.02(13) 6_565 6_565 ?
O9 Rb1B B4 115.5(2) . 6_565 ?
O9 Rb1B B4 91.07(12) . 4_645 ?
O9 Rb1B B5 62.31(12) . . ?
O9 Rb1B B5 159.8(2) . 6_565 ?
O9 Rb1B O8 113.23(14) . 4_645 ?
O9 Rb1B O8 94.46(17) . 6_565 ?
O9 Rb1B O10 41.86(10) . . ?
O9 Rb1B O10 75.78(10) . 4_645 ?
O9 Rb1B O10 137.82(19) . 6_565 ?
O9 Rb1B O11 168.3(2) . 6_565 ?
O10 Rb1B B4 88.38(14) . 4_645 ?
O10 Rb1B B4 102.11(14) 4_645 6_565 ?
O10 Rb1B B4 22.26(10) 4_645 4_645 ?
O10 Rb1B B4 99.38(18) 6_565 4_645 ?
O10 Rb1B B4 23.14(9) 6_565 6_565 ?
O10 Rb1B B4 152.7(3) . 6_565 ?
O10 Rb1B B5 105.83(19) 4_645 6_565 ?
O10 Rb1B B5 83.05(14) 4_645 . ?
O10 Rb1B B5 159.8(2) 6_565 . ?
O10 Rb1B B5 22.38(10) 6_565 6_565 ?
O10 Rb1B B5 156.26(14) . 6_565 ?
O10 Rb1B O8 82.87(16) 6_565 4_645 ?
O10 Rb1B O8 40.93(10) 4_645 4_645 ?
O10 Rb1B O10 172.2(2) 6_565 . ?
O10 Rb1B O10 87.67(11) 4_645 . ?
O10 Rb1B O10 99.80(15) 4_645 6_565 ?
O11 Rb1B B4 63.69(12) 6_565 6_565 ?
O11 Rb1B B4 100.1(2) 6_565 4_645 ?
O11 Rb1B B5 117.12(16) 6_565 . ?
O11 Rb1B B5 21.90(10) 6_565 6_565 ?
O11 Rb1B O8 77.97(17) 6_565 4_645 ?
O11 Rb1B O10 115.9(2) 6_565 4_645 ?
O11 Rb1B O10 134.36(13) 6_565 . ?
O11 Rb1B O10 43.71(10) 6_565 6_565 ?
O12 Rb1B B4 80.51(17) . 4_645 ?
O12 Rb1B B4 156.96(14) . 6_565 ?
O12 Rb1B B5 115.96(18) . 6_565 ?
O12 Rb1B B5 22.30(9) . . ?
O12 Rb1B O8 174.7(3) . 6_565 ?
O12 Rb1B O8 83.24(18) . 4_645 ?
O12 Rb1B O9 83.56(14) . . ?
O12 Rb1B O10 42.02(9) . . ?
O12 Rb1B O10 138.3(2) . 6_565 ?
O12 Rb1B O10 94.82(17) . 4_645 ?
O12 Rb1B O11 94.92(15) . 6_565 ?
B1 Mg1 B1 127.83(18) 2_655 . ?
B1 Mg1 B3 81.02(13) 2_655 6_565 ?
B1 Mg1 B3 122.62(13) . 6_565 ?
B1 Mg1 B3 81.02(13) . 5_666 ?
B1 Mg1 B3 122.62(13) 2_655 5_666 ?
B3 Mg1 B3 128.37(18) 6_565 5_666 ?
O2 Mg1 B1 26.48(11) . . ?
O2 Mg1 B1 108.82(13) 2_655 . ?
O2 Mg1 B1 26.48(11) 2_655 2_655 ?
O2 Mg1 B1 108.83(13) . 2_655 ?
O2 Mg1 B3 107.38(12) 2_655 6_565 ?
O2 Mg1 B3 107.38(12) . 5_666 ?
O2 Mg1 B3 105.56(11) 2_655 5_666 ?
O2 Mg1 B3 105.56(11) . 6_565 ?
O2 Mg1 O2 98.78(16) 2_655 . ?
O2 Mg1 O6 97.57(11) . 5_666 ?
O2 Mg1 O6 97.57(11) 2_655 6_565 ?
O2 Mg1 O6 83.69(11) 2_655 5_666 ?
O2 Mg1 O6 83.69(11) . 6_565 ?
O4 Mg1 B1 73.61(11) . . ?
O4 Mg1 B1 153.72(12) 2_655 . ?
O4 Mg1 B1 73.61(11) 2_655 2_655 ?
O4 Mg1 B1 153.72(12) . 2_655 ?
O4 Mg1 B3 73.64(12) . 6_565 ?
O4 Mg1 B3 70.92(12) . 5_666 ?
O4 Mg1 B3 70.92(12) 2_655 6_565 ?
O4 Mg1 B3 73.64(12) 2_655 5_666 ?
O4 Mg1 O2 84.99(10) 2_655 2_655 ?
O4 Mg1 O2 84.99(10) . . ?
O4 Mg1 O2 175.56(11) . 2_655 ?
O4 Mg1 O2 175.56(11) 2_655 . ?
O4 Mg1 O4 91.34(16) 2_655 . ?
O4 Mg1 O6 85.13(10) . 6_565 ?
O4 Mg1 O6 85.13(10) 2_655 5_666 ?
O4 Mg1 O6 93.52(11) 2_655 6_565 ?
O4 Mg1 O6 93.52(11) . 5_666 ?
O6 Mg1 B1 74.70(12) 6_565 2_655 ?
O6 Mg1 B1 106.18(12) 6_565 . ?
O6 Mg1 B1 106.18(12) 5_666 2_655 ?
O6 Mg1 B1 74.70(12) 5_666 . ?
O6 Mg1 B3 25.98(11) 5_666 5_666 ?
O6 Mg1 B3 152.16(13) 5_666 6_565 ?
O6 Mg1 B3 25.98(11) 6_565 6_565 ?
O6 Mg1 B3 152.16(13) 6_565 5_666 ?
O6 Mg1 O6 178.07(16) 6_565 5_666 ?
B1 Mg2 B3 171.79(14) 4_645 8_565 ?
O1 Mg2 B1 27.20(12) 4_645 4_645 ?
O1 Mg2 B3 147.37(14) 4_645 8_565 ?
O1 Mg2 O3 87.44(11) 4_645 8_565 ?
O1 Mg2 O5 81.08(11) 4_645 4_655 ?
O3 Mg2 B1 100.50(12) 8_565 4_645 ?
O3 Mg2 B3 71.37(12) 8_565 8_565 ?
O5 Mg2 B1 105.10(13) 4_655 4_645 ?
O5 Mg2 B3 74.06(12) 4_655 8_565 ?
O5 Mg2 O3 88.59(12) 4_655 8_565 ?
O7 Mg2 B1 156.79(13) 8_565 4_645 ?
O7 Mg2 B3 26.10(12) 8_565 8_565 ?
O7 Mg2 O1 169.18(12) 8_565 4_645 ?
O7 Mg2 O3 81.76(11) 8_565 8_565 ?
O7 Mg2 O5 98.02(11) 8_565 4_655 ?
O13 Mg2 B1 70.75(12) 2_755 4_645 ?
O13 Mg2 B3 108.66(13) 2_755 8_565 ?
O13 Mg2 O1 92.56(11) 2_755 4_645 ?
O13 Mg2 O3 83.25(11) 2_755 8_565 ?
O13 Mg2 O5 169.89(12) 2_755 4_655 ?
O13 Mg2 O7 86.73(11) 2_755 8_565 ?
O14 Mg2 B1 73.84(12) . 4_645 ?
O14 Mg2 B3 114.06(12) . 8_565 ?
O14 Mg2 O1 84.50(11) . 4_645 ?
O14 Mg2 O3 171.01(14) . 8_565 ?
O14 Mg2 O5 86.25(11) . 4_655 ?
O14 Mg2 O7 106.24(12) . 8_565 ?
O14 Mg2 O13 101.04(12) . 2_755 ?
Mg2 B1 Mg1 97.16(15) 4_655 . ?
O1 B1 Mg1 142.2(3) . . ?
O1 B1 Mg2 45.61(18) . 4_655 ?
O1 B1 O3 120.2(4) . . ?
O2 B1 Mg1 43.40(18) . . ?
O2 B1 Mg2 82.5(2) . 4_655 ?
O2 B1 O1 120.0(3) . . ?
O2 B1 O3 119.5(3) . . ?
O3 B1 Mg1 83.4(2) . . ?
O3 B1 Mg2 141.6(3) . 4_655 ?
O3 B2 O5 107.6(3) . . ?
O4 B2 O3 111.8(3) . . ?
O4 B2 O5 106.7(3) . . ?
O4 B2 O8 113.3(3) . . ?
O8 B2 O3 108.1(3) . . ?
O8 B2 O5 109.2(3) . . ?
Mg1 B3 Rb1A 124.83(19) 5_666 6_566 ?
Mg2 B3 Rb1A 110.0(2) 8_466 6_566 ?
Mg2 B3 Mg1 94.31(13) 8_466 5_666 ?
O5 B3 Rb1A 93.3(2) . 6_566 ?
O5 B3 Mg1 138.4(3) . 5_666 ?
O5 B3 Mg2 86.1(2) . 8_466 ?
O6 B3 Rb1A 100.6(3) . 6_566 ?
O6 B3 Mg1 44.11(18) . 5_666 ?
O6 B3 Mg2 138.2(3) . 8_466 ?
O6 B3 O5 120.5(4) . . ?
O6 B3 O7 119.7(4) . . ?
O7 B3 Rb1A 81.6(3) . 6_566 ?
O7 B3 Mg1 85.3(2) . 5_666 ?
O7 B3 Mg2 42.66(18) . 8_466 ?
O7 B3 O5 119.5(3) . . ?
Rb1A B4 Rb1A 138.1(4) 6_566 . ?
Rb1B B4 Rb1B 101.51(15) 4_655 . ?
Rb1B B4 Rb1B 132.5(2) 6_566 . ?
Rb1B B4 Rb1B 69.72(16) 6_566 4_655 ?
O8 B4 Rb1A 57.9(2) . 6_566 ?
O8 B4 Rb1A 160.0(4) . . ?
O8 B4 Rb1B 163.7(3) . . ?
O8 B4 Rb1B 70.6(2) . 4_655 ?
O8 B4 Rb1B 59.3(2) . 6_566 ?
O8 B4 O10 114.2(4) . . ?
O9 B4 Rb1A 51.1(2) . . ?
O9 B4 Rb1A 147.3(4) . 6_566 ?
O9 B4 Rb1B 150.7(3) . 6_566 ?
O9 B4 Rb1B 52.0(2) . . ?
O9 B4 Rb1B 139.3(3) . 4_655 ?
O9 B4 O8 125.1(4) . . ?
O9 B4 O10 120.7(4) . . ?
O10 B4 Rb1A 73.0(3) . . ?
O10 B4 Rb1A 68.3(3) . 6_566 ?
O10 B4 Rb1B 70.9(2) . . ?
O10 B4 Rb1B 59.6(2) . 4_655 ?
O10 B4 Rb1B 64.6(3) . 6_566 ?
Rb1B B5 Rb1A 3.9(2) 6_566 6_566 ?
Rb1B B5 Rb1A 135.2(3) . 6_566 ?
Rb1B B5 Rb1B 138.2(2) . 6_566 ?
O10 B5 Rb1A 59.7(2) . 6_566 ?
O10 B5 Rb1A 75.9(3) . . ?
O10 B5 Rb1B 79.9(3) . . ?
O10 B5 Rb1B 61.4(2) . 6_566 ?
O11 B5 Rb1A 148.2(4) . . ?
O11 B5 Rb1A 58.9(2) . 6_566 ?
O11 B5 Rb1B 58.2(2) . 6_566 ?
O11 B5 Rb1B 144.5(3) . . ?
O11 B5 O10 117.2(4) . . ?
O12 B5 Rb1A 164.8(4) . 6_566 ?
O12 B5 Rb1A 54.7(3) . . ?
O12 B5 Rb1B 53.0(2) . . ?
O12 B5 Rb1B 161.2(3) . 6_566 ?
O12 B5 O10 118.6(4) . . ?
O12 B5 O11 124.0(4) . . ?
O1 B6 O6 109.0(3) 7_666 7_656 ?
O11 B6 O1 107.5(3) . 7_666 ?
O11 B6 O6 110.1(3) . 7_656 ?
O13 B6 O1 111.7(3) . 7_666 ?
O13 B6 O6 106.8(3) . 7_656 ?
O13 B6 O11 111.7(3) . . ?
O12 B7 O2 107.6(3) . 4_645 ?
O12 B7 O13 111.2(3) . . ?
O13 B7 O2 106.5(3) . 4_645 ?
O14 B7 O2 108.8(3) . 4_645 ?
O14 B7 O12 112.8(3) . . ?
O14 B7 O13 109.6(3) . . ?
O4 B8 O7 111.9(3) 4_655 7_666 ?
O4 B8 O9 109.4(3) 4_655 4_655 ?
O4 B8 O14 108.0(3) 4_655 . ?
O9 B8 O7 106.8(3) 4_655 7_666 ?
O14 B8 O7 106.9(3) . 7_666 ?
O14 B8 O9 113.9(3) . 4_655 ?
B1 O1 Mg2 107.2(3) . 4_655 ?
B1 O1 B6 125.1(3) . 7_666 ?
B6 O1 Mg2 126.3(2) 7_666 4_655 ?
B1 O2 Mg1 110.1(2) . . ?
B1 O2 B7 129.6(3) . 4_655 ?
B7 O2 Mg1 118.0(2) 4_655 . ?
B1 O3 Mg2 115.2(2) . 8_466 ?
B1 O3 B2 122.5(3) . . ?
B2 O3 Mg2 122.0(2) . 8_466 ?
B2 O4 Mg1 119.2(2) . . ?
B2 O4 B8 116.9(3) . 4_645 ?
B8 O4 Mg1 121.1(2) 4_645 . ?
B2 O5 Mg2 113.6(2) . 4_645 ?
B3 O5 Mg2 116.9(2) . 4_645 ?
B3 O5 B2 128.2(3) . . ?
B3 O6 Mg1 109.9(2) . 5_666 ?
B3 O6 B6 129.1(3) . 7_656 ?
B6 O6 Mg1 117.2(2) 7_656 5_666 ?
B3 O7 Mg2 111.2(3) . 8_466 ?
B3 O7 B8 127.2(3) . 7_666 ?
B8 O7 Mg2 115.9(2) 7_666 8_466 ?
Rb1B O8 Rb1B 77.93(15) 6_566 4_655 ?
B2 O8 Rb1A 129.1(3) . 6_566 ?
B2 O8 Rb1B 129.0(2) . 4_655 ?
B2 O8 Rb1B 133.1(3) . 6_566 ?
B4 O8 Rb1A 99.4(3) . 6_566 ?
B4 O8 Rb1B 98.1(3) . 6_566 ?
B4 O8 Rb1B 87.3(2) . 4_655 ?
B4 O8 B2 118.1(3) . . ?
B4 O9 Rb1A 107.8(3) . . ?
B4 O9 Rb1B 107.6(2) . . ?
B4 O9 B8 119.5(3) . 4_645 ?
B8 O9 Rb1A 127.1(3) 4_645 . ?
B8 O9 Rb1B 129.2(2) 4_645 . ?
Rb1A O10 Rb1A 112.7(3) 4_655 . ?
Rb1A O10 Rb1A 162.15(15) 6_566 . ?
Rb1B O10 Rb1A 83.3(3) 4_655 6_566 ?
Rb1B O10 Rb1A 81.44(18) 6_566 4_655 ?
Rb1B O10 Rb1A 3.7(2) 4_655 4_655 ?
Rb1B O10 Rb1A 4.7(2) 6_566 6_566 ?
Rb1B O10 Rb1B 80.21(15) 4_655 6_566 ?
Rb1B O10 Rb1B 116.77(16) 4_655 . ?
Rb1B O10 Rb1B 162.94(11) 6_566 . ?
B4 O10 Rb1A 88.3(3) . 6_566 ?
B4 O10 Rb1A 101.6(3) . 4_655 ?
B4 O10 Rb1A 84.4(3) . . ?
B4 O10 Rb1B 92.2(3) . 6_566 ?
B4 O10 Rb1B 87.1(3) . . ?
B4 O10 Rb1B 98.2(3) . 4_655 ?
B5 O10 Rb1A 81.1(3) . . ?
B5 O10 Rb1A 98.7(3) . 6_566 ?
B5 O10 Rb1A 105.1(3) . 4_655 ?
B5 O10 Rb1B 96.3(3) . 6_566 ?
B5 O10 Rb1B 108.7(3) . 4_655 ?
B5 O10 Rb1B 77.3(3) . . ?
B5 O10 B4 152.8(4) . . ?
Rb1B O11 Rb1A 4.4(2) 6_566 6_566 ?
B5 O11 Rb1A 99.8(2) . 6_566 ?
B5 O11 Rb1B 99.9(2) . 6_566 ?
B5 O11 B6 117.4(3) . . ?
B6 O11 Rb1A 133.7(3) . 6_566 ?
B6 O11 Rb1B 131.0(3) . 6_566 ?
B5 O12 Rb1A 103.0(3) . . ?
B5 O12 Rb1B 104.7(3) . . ?
B5 O12 B7 120.1(4) . . ?
B7 O12 Rb1A 133.1(3) . . ?
B7 O12 Rb1B 129.6(3) . . ?
B6 O13 Mg2 124.6(3) . 2_755 ?
B6 O13 B7 117.5(3) . . ?
B7 O13 Mg2 116.4(2) . 2_755 ?
B7 O14 Mg2 119.9(2) . . ?
B7 O14 B8 124.6(3) . . ?
B8 O14 Mg2 115.3(2) . . ?

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
Rb1A B3 O5 Mg2 140.0(2) 6_566 . . 4_645 ?
Rb1A B3 O5 B2 -54.1(4) 6_566 . . . ?
Rb1A B3 O6 Mg1 129.95(17) 6_566 . . 5_666 ?
Rb1A B3 O6 B6 -72.9(4) 6_566 . . 7_656 ?
Rb1A B3 O7 Mg2 132.12(19) 6_566 . . 8_466 ?
Rb1A B3 O7 B8 -76.0(4) 6_566 . . 7_666 ?
Rb1A B4 O8 Rb1A -147.6(9) . . . 6_566 ?
Rb1A B4 O8 B2 -144.3(4) 6_566 . . . ?
Rb1A B4 O8 B2 68.1(10) . . . . ?
Rb1A B4 O9 Rb1A -120.9(7) 6_566 . . . ?
Rb1A B4 O9 B8 -155.6(5) . . . 4_645 ?
Rb1A B4 O9 B8 83.5(6) 6_566 . . 4_645 ?
Rb1A B4 O10 Rb1A -84.2(3) 6_566 . . 4_655 ?
Rb1A B4 O10 Rb1A -163.72(11) . . . 6_566 ?
Rb1A B4 O10 Rb1A 163.72(11) 6_566 . . . ?
Rb1A B4 O10 Rb1A 112.0(3) . . . 4_655 ?
Rb1A B4 O10 B5 -57.9(9) . . . . ?
Rb1A B4 O10 B5 105.8(9) 6_566 . . . ?
Rb1A B5 O10 Rb1A -111.2(3) . . . 4_655 ?
Rb1A B5 O10 Rb1A 161.93(16) . . . 6_566 ?
Rb1A B5 O10 Rb1A -161.93(16) 6_566 . . . ?
Rb1A B5 O10 Rb1A 86.8(3) 6_566 . . 4_655 ?
Rb1A B5 O10 B4 58.5(8) . . . . ?
Rb1A B5 O10 B4 -103.4(9) 6_566 . . . ?
Rb1A B5 O11 Rb1A -121.3(7) . . . 6_566 ?
Rb1A B5 O11 B6 -151.7(4) 6_566 . . . ?
Rb1A B5 O11 B6 87.0(6) . . . . ?
Rb1A B5 O12 Rb1A -122.9(13) 6_566 . . . ?
Rb1A B5 O12 B7 -161.0(5) . . . . ?
Rb1A B5 O12 B7 76.2(13) 6_566 . . . ?
Rb1B B4 O8 Rb1B 77.40(15) 6_566 . . 4_655 ?
Rb1B B4 O8 Rb1B -140.6(10) . . . 6_566 ?
Rb1B B4 O8 Rb1B -63.2(11) . . . 4_655 ?
Rb1B B4 O8 Rb1B -77.40(15) 4_655 . . 6_566 ?
Rb1B B4 O8 B2 70.4(11) . . . . ?
Rb1B B4 O8 B2 -149.1(4) 6_566 . . . ?
Rb1B B4 O8 B2 133.5(3) 4_655 . . . ?
Rb1B B4 O9 Rb1B -111.2(6) 6_566 . . . ?
Rb1B B4 O9 Rb1B 58.8(5) 4_655 . . . ?
Rb1B B4 O9 B8 88.6(6) 6_566 . . 4_645 ?
Rb1B B4 O9 B8 -160.2(4) . . . 4_645 ?
Rb1B B4 O9 B8 -101.4(4) 4_655 . . 4_645 ?
Rb1B B4 O10 Rb1B 116.65(18) . . . 4_655 ?
Rb1B B4 O10 Rb1B -162.93(11) . . . 6_566 ?
Rb1B B4 O10 Rb1B 80.42(16) 4_655 . . 6_566 ?
Rb1B B4 O10 Rb1B 162.93(11) 6_566 . . . ?
Rb1B B4 O10 Rb1B -116.65(18) 4_655 . . . ?
Rb1B B4 O10 Rb1B -80.42(16) 6_566 . . 4_655 ?
Rb1B B4 O10 B5 -171.2(9) 4_655 . . . ?
Rb1B B4 O10 B5 108.4(9) 6_566 . . . ?
Rb1B B4 O10 B5 -54.6(8) . . . . ?
Rb1B B5 O10 Rb1B -163.97(12) 6_566 . . . ?
Rb1B B5 O10 Rb1B 163.97(12) . . . 6_566 ?
Rb1B B5 O10 Rb1B 81.7(2) 6_566 . . 4_655 ?
Rb1B B5 O10 Rb1B -114.28(18) . . . 4_655 ?
Rb1B B5 O10 B4 56.5(8) . . . . ?
Rb1B B5 O10 B4 -107.4(9) 6_566 . . . ?
Rb1B B5 O11 Rb1B -130.0(5) . . . 6_566 ?
Rb1B B5 O11 B6 82.8(5) . . . . ?
Rb1B B5 O11 B6 -147.2(4) 6_566 . . . ?
Rb1B B5 O12 Rb1B -133.3(9) 6_566 . . . ?
Rb1B B5 O12 B7 70.7(10) 6_566 . . . ?
Rb1B B5 O12 B7 -156.0(4) . . . . ?
Mg1 B1 O1 Mg2 -12.3(5) . . . 4_655 ?
Mg1 B1 O1 B6 154.8(4) . . . 7_666 ?
Mg1 B1 O2 B7 162.1(5) . . . 4_655 ?
Mg1 B1 O3 Mg2 -116.65(18) . . . 8_466 ?
Mg1 B1 O3 B2 57.3(3) . . . . ?
Mg1 B3 O5 Mg2 -18.0(5) 5_666 . . 4_645 ?
Mg1 B3 O5 B2 147.8(3) 5_666 . . . ?
Mg1 B3 O6 B6 157.2(5) 5_666 . . 7_656 ?
Mg1 B3 O7 Mg2 -101.63(16) 5_666 . . 8_466 ?
Mg1 B3 O7 B8 50.3(3) 5_666 . . 7_666 ?
Mg2 B1 O1 B6 167.1(4) 4_655 . . 7_666 ?
Mg2 B1 O2 Mg1 -108.81(15) 4_655 . . . ?
Mg2 B1 O2 B7 53.3(4) 4_655 . . 4_655 ?
Mg2 B1 O3 Mg2 -23.5(6) 4_655 . . 8_466 ?
Mg2 B1 O3 B2 150.5(4) 4_655 . . . ?
Mg2 B3 O5 Mg2 -110.09(17) 8_466 . . 4_645 ?
Mg2 B3 O5 B2 55.8(4) 8_466 . . . ?
Mg2 B3 O6 Mg1 -7.1(5) 8_466 . . 5_666 ?
Mg2 B3 O6 B6 150.1(4) 8_466 . . 7_656 ?
Mg2 B3 O7 B8 151.9(4) 8_466 . . 7_666 ?
O1 B1 O2 Mg1 -135.8(3) . . . . ?
O1 B1 O2 B7 26.3(6) . . . 4_655 ?
O1 B1 O3 Mg2 31.8(5) . . . 8_466 ?
O1 B1 O3 B2 -154.2(4) . . . . ?
O1 B6 O11 Rb1A 5.7(5) 7_666 . . 6_566 ?
O1 B6 O11 Rb1B 10.4(4) 7_666 . . 6_566 ?
O1 B6 O11 B5 145.4(3) 7_666 . . . ?
O1 B6 O13 Mg2 -3.1(4) 7_666 . . 2_755 ?
O1 B6 O13 B7 -168.7(3) 7_666 . . . ?
O2 B1 O1 Mg2 39.1(4) . . . 4_655 ?
O2 B1 O1 B6 -153.9(4) . . . 7_666 ?
O2 B1 O3 Mg2 -141.6(3) . . . 8_466 ?
O2 B1 O3 B2 32.3(6) . . . . ?
O2 B7 O12 Rb1A -43.3(5) 4_645 . . . ?
O2 B7 O12 Rb1B -38.4(4) 4_645 . . . ?
O2 B7 O12 B5 110.9(4) 4_645 . . . ?
O2 B7 O13 Mg2 115.7(2) 4_645 . . 2_755 ?
O2 B7 O13 B6 -77.5(4) 4_645 . . . ?
O2 B7 O14 Mg2 -11.6(4) 4_645 . . . ?
O2 B7 O14 B8 173.2(3) 4_645 . . . ?
O3 B1 O1 Mg2 -134.4(3) . . . 4_655 ?
O3 B1 O1 B6 32.7(6) . . . 7_666 ?
O3 B1 O2 Mg1 37.7(4) . . . . ?
O3 B1 O2 B7 -160.2(4) . . . 4_655 ?
O3 B2 O4 Mg1 6.8(4) . . . . ?
O3 B2 O4 B8 167.8(3) . . . 4_645 ?
O3 B2 O5 Mg2 116.3(3) . . . 4_645 ?
O3 B2 O5 B3 -50.0(5) . . . . ?
O3 B2 O8 Rb1A 85.0(4) . . . 6_566 ?
O3 B2 O8 Rb1B -31.6(4) . . . 4_655 ?
O3 B2 O8 Rb1B 81.3(4) . . . 6_566 ?
O3 B2 O8 B4 -142.8(3) . . . . ?
O4 B2 O3 Mg2 114.8(3) . . . 8_466 ?
O4 B2 O3 B1 -58.7(5) . . . . ?
O4 B2 O5 Mg2 -3.9(3) . . . 4_645 ?
O4 B2 O5 B3 -170.1(3) . . . . ?
O4 B2 O8 Rb1A -150.4(3) . . . 6_566 ?
O4 B2 O8 Rb1B 93.0(4) . . . 4_655 ?
O4 B2 O8 Rb1B -154.1(2) . . . 6_566 ?
O4 B2 O8 B4 -18.3(5) . . . . ?
O4 B8 O14 Mg2 4.6(4) 4_655 . . . ?
O4 B8 O14 B7 -180.0(4) 4_655 . . . ?
O5 B2 O3 Mg2 -2.0(4) . . . 8_466 ?
O5 B2 O3 B1 -175.6(3) . . . . ?
O5 B2 O4 Mg1 124.1(2) . . . . ?
O5 B2 O4 B8 -74.9(4) . . . 4_645 ?
O5 B2 O8 Rb1A -31.7(5) . . . 6_566 ?
O5 B2 O8 Rb1B -148.3(2) . . . 4_655 ?
O5 B2 O8 Rb1B -35.4(5) . . . 6_566 ?
O5 B2 O8 B4 100.5(4) . . . . ?
O5 B3 O6 Mg1 -129.8(3) . . . 5_666 ?
O5 B3 O6 B6 27.4(6) . . . 7_656 ?
O5 B3 O7 Mg2 43.0(4) . . . 8_466 ?
O5 B3 O7 B8 -165.1(4) . . . 7_666 ?
O6 B3 O5 Mg2 35.7(5) . . . 4_645 ?
O6 B3 O5 B2 -158.5(3) . . . . ?
O6 B3 O7 Mg2 -130.4(3) . . . 8_466 ?
O6 B3 O7 B8 21.5(6) . . . 7_666 ?
O6 B6 O11 Rb1A 124.3(4) 7_656 . . 6_566 ?
O6 B6 O11 Rb1B 129.0(3) 7_656 . . 6_566 ?
O6 B6 O11 B5 -96.0(4) 7_656 . . . ?
O6 B6 O13 Mg2 -122.2(3) 7_656 . . 2_755 ?
O6 B6 O13 B7 72.2(4) 7_656 . . . ?
O7 B3 O5 Mg2 -137.7(3) . . . 4_645 ?
O7 B3 O5 B2 28.2(6) . . . . ?
O7 B3 O6 Mg1 43.6(4) . . . 5_666 ?
O7 B3 O6 B6 -159.2(4) . . . 7_656 ?
O7 B8 O14 Mg2 -115.9(3) 7_666 . . . ?
O7 B8 O14 B7 59.5(5) 7_666 . . . ?
O8 B2 O3 Mg2 -119.7(3) . . . 8_466 ?
O8 B2 O3 B1 66.7(5) . . . . ?
O8 B2 O4 Mg1 -115.7(3) . . . . ?
O8 B2 O4 B8 45.3(4) . . . 4_645 ?
O8 B2 O5 Mg2 -126.7(3) . . . 4_645 ?
O8 B2 O5 B3 67.1(5) . . . . ?
O8 B4 O9 Rb1A 155.3(5) . . . . ?
O8 B4 O9 Rb1B 160.0(4) . . . . ?
O8 B4 O9 B8 -0.2(6) . . . 4_645 ?
O8 B4 O10 Rb1A -160.0(4) . . . . ?
O8 B4 O10 Rb1A 36.3(4) . . . 6_566 ?
O8 B4 O10 Rb1A -48.0(4) . . . 4_655 ?
O8 B4 O10 Rb1B 33.8(4) . . . 6_566 ?
O8 B4 O10 Rb1B -163.3(3) . . . . ?
O8 B4 O10 Rb1B -46.7(4) . . . 4_655 ?
O8 B4 O10 B5 142.1(8) . . . . ?
O9 B4 O8 Rb1A 140.6(5) . . . 6_566 ?
O9 B4 O8 Rb1B -137.2(4) . . . 4_655 ?
O9 B4 O8 Rb1B 145.4(4) . . . 6_566 ?
O9 B4 O8 B2 -3.7(6) . . . . ?
O9 B4 O10 Rb1A -144.8(4) . . . 6_566 ?
O9 B4 O10 Rb1A 131.0(4) . . . 4_655 ?
O9 B4 O10 Rb1A 19.0(4) . . . . ?
O9 B4 O10 Rb1B 15.7(4) . . . . ?
O9 B4 O10 Rb1B 132.3(4) . . . 4_655 ?
O9 B4 O10 Rb1B -147.3(4) . . . 6_566 ?
O9 B4 O10 B5 -38.9(11) . . . . ?
O9 B8 O14 Mg2 126.4(3) 4_655 . . . ?
O9 B8 O14 B7 -58.2(5) 4_655 . . . ?
O10 B4 O8 Rb1A -40.5(5) . . . 6_566 ?
O10 B4 O8 Rb1B 41.7(3) . . . 4_655 ?
O10 B4 O8 Rb1B -35.7(4) . . . 6_566 ?
O10 B4 O8 B2 175.2(3) . . . . ?
O10 B4 O9 Rb1A -23.5(6) . . . . ?
O10 B4 O9 Rb1B -18.9(5) . . . . ?
O10 B4 O9 B8 -179.1(3) . . . 4_645 ?
O10 B5 O11 Rb1A -13.1(5) . . . 6_566 ?
O10 B5 O11 Rb1B -17.6(4) . . . 6_566 ?
O10 B5 O11 B6 -164.8(3) . . . . ?
O10 B5 O12 Rb1A -43.6(5) . . . . ?
O10 B5 O12 Rb1B -48.5(4) . . . . ?
O10 B5 O12 B7 155.5(4) . . . . ?
O11 B5 O10 Rb1A -149.0(4) . . . . ?
O11 B5 O10 Rb1A 99.8(4) . . . 4_655 ?
O11 B5 O10 Rb1A 13.0(5) . . . 6_566 ?
O11 B5 O10 Rb1B 17.0(4) . . . 6_566 ?
O11 B5 O10 Rb1B -147.0(4) . . . . ?
O11 B5 O10 Rb1B 98.8(4) . . . 4_655 ?
O11 B5 O10 B4 -90.4(9) . . . . ?
O11 B5 O12 Rb1A 141.2(5) . . . . ?
O11 B5 O12 Rb1B 136.2(4) . . . . ?
O11 B5 O12 B7 -19.8(6) . . . . ?
O11 B6 O13 Mg2 117.3(3) . . . 2_755 ?
O11 B6 O13 B7 -48.3(4) . . . . ?
O12 B5 O10 Rb1A -162.6(4) . . . 6_566 ?
O12 B5 O10 Rb1A -75.8(4) . . . 4_655 ?
O12 B5 O10 Rb1A 35.5(4) . . . . ?
O12 B5 O10 Rb1B 37.5(3) . . . . ?
O12 B5 O10 Rb1B -158.6(4) . . . 6_566 ?
O12 B5 O10 Rb1B -76.8(4) . . . 4_655 ?
O12 B5 O10 B4 94.0(9) . . . . ?
O12 B5 O11 Rb1A 162.2(4) . . . 6_566 ?
O12 B5 O11 Rb1B 157.7(4) . . . 6_566 ?
O12 B5 O11 B6 10.5(6) . . . . ?
O12 B7 O13 Mg2 -127.3(3) . . . 2_755 ?
O12 B7 O13 B6 39.5(4) . . . . ?
O12 B7 O14 Mg2 -130.9(3) . . . . ?
O12 B7 O14 B8 53.8(5) . . . . ?
O13 B6 O11 Rb1A -117.2(4) . . . 6_566 ?
O13 B6 O11 Rb1B -112.4(4) . . . 6_566 ?
O13 B6 O11 B5 22.6(5) . . . . ?
O13 B7 O12 Rb1A -159.6(4) . . . . ?
O13 B7 O12 Rb1B -154.7(2) . . . . ?
O13 B7 O12 B5 -5.4(5) . . . . ?
O13 B7 O14 Mg2 104.6(3) . . . . ?
O13 B7 O14 B8 -70.7(5) . . . . ?
O14 B7 O12 Rb1A 76.7(5) . . . . ?
O14 B7 O12 Rb1B 81.6(4) . . . . ?
O14 B7 O12 B5 -129.1(4) . . . . ?
O14 B7 O13 Mg2 -1.8(4) . . . 2_755 ?
O14 B7 O13 B6 165.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11111
_database_code_depnum_ccdc_archive 'CCDC 2295615'
loop_
_audit_author_name
_audit_author_address
'Yang Yun'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(B64 Cs8 Mg12 O112)'
_chemical_formula_sum            'B16 Cs2 Mg3 O28'
_chemical_formula_weight         959.71
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   21.0608(18)
_cell_length_b                   7.5475(6)
_cell_length_c                   13.1693(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.754(3)
_cell_angle_gamma                90
_cell_volume                     2093.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8679.
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    3.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1507
_reflns_number_total             2398
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.042
_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)+(0.0216P)²+25.8853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cs1A(0.4) Cs1B(0.6)
;
_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
Cs1A Cs 0.24863(19) 0.5384(3) 0.9093(3) 0.0274(5) Uani 0.4 1 d . . . A 1
Cs1B Cs 0.25291(12) 0.4774(2) 0.91034(19) 0.0390(5) Uani 0.6 1 d . . . A 2
Mg1 Mg 0.500000 0.2490(3) 0.750000 0.0101(4) Uani 1 2 d S T P . .
Mg2 Mg 0.00103(7) 0.2472(2) 0.90399(12) 0.0102(3) Uani 1 1 d . . . . .
B1 B 0.4120(3) 0.5762(7) 0.7452(4) 0.0103(11) Uani 1 1 d . . . . .
B2 B 0.4163(2) 0.4113(7) 0.5819(4) 0.0084(10) Uani 1 1 d . . . . .
B3 B 0.3147(3) 0.4765(8) 0.6602(4) 0.0153(11) Uani 1 1 d . . . . .
B4 B 0.1865(2) 0.4929(8) 0.6616(4) 0.0151(11) Uani 1 1 d . . . . .
B5 B 0.0877(3) 0.4180(7) 0.7494(4) 0.0107(11) Uani 1 1 d . . . . .
B6 B 0.0866(2) 0.5806(7) 0.5840(4) 0.0096(10) Uani 1 1 d . . . . .
B7 B 0.0684(2) 0.9180(7) 0.5848(4) 0.0106(10) Uani 1 1 d . . . . .
B8 B 0.0647(3) 0.4182(7) 0.4193(4) 0.0114(11) Uani 1 1 d . . . . .
O1 O 0.44246(15) 0.4407(4) 0.6834(2) 0.0088(7) Uani 1 1 d . . . . .
O2 O 0.34292(16) 0.5535(5) 0.7416(3) 0.0146(7) Uani 1 1 d . . . . .
O3 O 0.34747(15) 0.4016(5) 0.5824(3) 0.0145(7) Uani 1 1 d . . . . .
O4 O 0.25009(17) 0.4652(6) 0.6523(3) 0.0304(10) Uani 1 1 d . . . . .
O5 O 0.15696(16) 0.4336(5) 0.7457(3) 0.0148(7) Uani 1 1 d . . . . .
O6 O 0.06720(15) 0.2503(4) 0.7910(2) 0.0102(6) Uani 1 1 d . . . . .
O7 O 0.06003(15) 0.4437(4) 0.6471(2) 0.0093(7) Uani 1 1 d . . . . .
O8 O 0.15577(15) 0.5738(5) 0.5828(3) 0.0148(7) Uani 1 1 d . . . . .
O9 O 0.06581(16) 0.7535(4) 0.6270(2) 0.0113(7) Uani 1 1 d . . . . .
O10 O 0.06781(16) 1.0643(4) 0.6450(2) 0.0108(7) Uani 1 1 d . . . . .
O11 O 0.06292(16) 0.9366(4) 0.4809(2) 0.0111(7) Uani 1 1 d . . . . .
O12 O 0.06251(16) 0.5669(4) 0.4787(2) 0.0109(7) Uani 1 1 d . . . . .
O13 O 0.06415(16) 0.4322(4) 0.3158(2) 0.0101(7) Uani 1 1 d . . . . .
O14 O 0.05892(15) 0.2538(4) 0.4632(2) 0.0105(6) 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
Cs1A B3 3.612(7) . ?
Cs1A B3 3.569(7) 6_566 ?
Cs1A B4 3.516(7) . ?
Cs1A B4 3.594(7) 6_566 ?
Cs1A O2 2.992(5) . ?
Cs1A O3 3.100(5) 6_566 ?
Cs1A O3 3.410(4) 4_556 ?
Cs1A O4 3.430(6) . ?
Cs1A O4 3.200(6) 6_566 ?
Cs1A O4 3.322(5) 4_556 ?
Cs1A O5 2.981(5) . ?
Cs1A O8 3.143(5) 6_566 ?
Cs1B B3 3.559(6) . ?
Cs1B B3 3.539(6) 6_566 ?
Cs1B B4 3.616(6) 6_566 ?
Cs1B B4 3.547(6) . ?
Cs1B O2 2.996(4) . ?
Cs1B O3 3.133(4) 6_566 ?
Cs1B O4 3.773(5) 4_556 ?
Cs1B O4 3.218(5) 6_566 ?
Cs1B O4 3.399(5) . ?
Cs1B O5 2.963(4) . ?
Cs1B O8 3.603(4) 4_546 ?
Cs1B O8 3.101(4) 6_566 ?
Mg1 B7 2.919(6) 3_545 ?
Mg1 B7 2.919(6) 4_546 ?
Mg1 B8 2.888(5) 7_556 ?
Mg1 B8 2.888(5) 8_556 ?
Mg1 O1 2.075(4) 2_656 ?
Mg1 O1 2.075(4) . ?
Mg1 O9 2.146(3) 3_545 ?
Mg1 O9 2.146(3) 4_546 ?
Mg1 O13 2.101(4) 7_556 ?
Mg1 O13 2.101(4) 8_556 ?
Mg2 B7 2.888(6) 2_546 ?
Mg2 B8 2.866(6) 6_566 ?
Mg2 O6 2.052(4) . ?
Mg2 O7 2.070(4) 2_556 ?
Mg2 O10 2.097(4) 2_546 ?
Mg2 O11 2.149(4) 6_566 ?
Mg2 O12 2.140(4) 6_566 ?
Mg2 O14 2.171(4) 2_556 ?
B1 O1 1.461(6) . ?
B1 O2 1.464(6) . ?
B1 O6 1.467(6) 4_556 ?
B1 O10 1.504(6) 4_546 ?
B2 O1 1.456(6) . ?
B2 O3 1.453(6) . ?
B2 O11 1.484(6) 7_566 ?
B2 O14 1.478(6) 7_556 ?
B3 O2 1.350(7) . ?
B3 O3 1.364(7) . ?
B3 O4 1.367(6) . ?
B4 O4 1.362(6) . ?
B4 O5 1.354(6) . ?
B4 O8 1.360(7) . ?
B5 O5 1.465(6) . ?
B5 O6 1.447(6) . ?
B5 O7 1.473(6) . ?
B5 O13 1.517(6) 6_566 ?
B6 O7 1.444(6) . ?
B6 O8 1.457(6) . ?
B6 O9 1.491(6) . ?
B6 O12 1.475(6) . ?
B7 O9 1.362(6) . ?
B7 O10 1.360(6) . ?
B7 O11 1.378(6) . ?
B8 O12 1.369(6) . ?
B8 O13 1.367(6) . ?
B8 O14 1.375(6) . ?

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
B3 Cs1A B3 133.35(19) 6_566 . ?
B3 Cs1A B4 44.34(13) 6_566 6_566 ?
B4 Cs1A B3 168.71(16) 6_566 . ?
B4 Cs1A B3 44.55(13) . . ?
B4 Cs1A B3 172.53(16) . 6_566 ?
B4 Cs1A B4 135.71(19) . 6_566 ?
O2 Cs1A B3 21.03(11) . . ?
O2 Cs1A B3 115.47(16) . 6_566 ?
O2 Cs1A B4 63.95(13) . . ?
O2 Cs1A B4 159.75(17) . 6_566 ?
O2 Cs1A O3 113.12(13) . 4_556 ?
O2 Cs1A O3 95.26(15) . 6_566 ?
O2 Cs1A O4 137.82(16) . 6_566 ?
O2 Cs1A O4 76.99(12) . 4_556 ?
O2 Cs1A O4 42.51(10) . . ?
O2 Cs1A O8 166.49(13) . 6_566 ?
O3 Cs1A B3 111.64(14) 4_556 . ?
O3 Cs1A B3 22.20(11) 6_566 6_566 ?
O3 Cs1A B3 115.08(16) 6_566 . ?
O3 Cs1A B3 102.73(14) 4_556 6_566 ?
O3 Cs1A B4 83.92(13) 4_556 . ?
O3 Cs1A B4 159.17(18) 6_566 . ?
O3 Cs1A B4 65.10(13) 6_566 6_566 ?
O3 Cs1A B4 78.47(14) 4_556 6_566 ?
O3 Cs1A O3 104.61(11) 6_566 4_556 ?
O3 Cs1A O4 100.01(13) 4_556 . ?
O3 Cs1A O4 91.75(13) 6_566 4_556 ?
O3 Cs1A O4 137.27(16) 6_566 . ?
O3 Cs1A O4 42.97(10) 6_566 6_566 ?
O3 Cs1A O8 85.59(13) 6_566 6_566 ?
O4 Cs1A B3 104.62(15) 4_556 6_566 ?
O4 Cs1A B3 22.19(11) . . ?
O4 Cs1A B3 84.18(14) 4_556 . ?
O4 Cs1A B3 154.12(16) . 6_566 ?
O4 Cs1A B3 155.34(16) 6_566 . ?
O4 Cs1A B3 22.45(11) 6_566 6_566 ?
O4 Cs1A B4 22.57(10) . . ?
O4 Cs1A B4 157.79(18) 6_566 . ?
O4 Cs1A B4 155.45(17) . 6_566 ?
O4 Cs1A B4 107.09(15) 4_556 6_566 ?
O4 Cs1A B4 82.63(14) 4_556 . ?
O4 Cs1A B4 22.17(11) 6_566 6_566 ?
O4 Cs1A O3 88.45(13) 6_566 4_556 ?
O4 Cs1A O3 40.10(9) 4_556 4_556 ?
O4 Cs1A O4 170.20(8) 6_566 . ?
O4 Cs1A O4 85.10(11) 4_556 . ?
O4 Cs1A O4 104.63(12) 6_566 4_556 ?
O5 Cs1A B3 154.38(17) . 6_566 ?
O5 Cs1A B3 64.06(13) . . ?
O5 Cs1A B4 114.25(16) . 6_566 ?
O5 Cs1A B4 22.14(12) . . ?
O5 Cs1A O2 84.61(14) . . ?
O5 Cs1A O3 173.01(13) . 6_566 ?
O5 Cs1A O3 81.79(12) . 4_556 ?
O5 Cs1A O4 42.10(10) . . ?
O5 Cs1A O4 135.92(17) . 6_566 ?
O5 Cs1A O4 95.03(13) . 4_556 ?
O5 Cs1A O8 92.92(14) . 6_566 ?
O8 Cs1A B3 63.75(13) 6_566 6_566 ?
O8 Cs1A B3 151.23(16) 6_566 . ?
O8 Cs1A B4 22.01(11) 6_566 6_566 ?
O8 Cs1A B4 114.88(16) 6_566 . ?
O8 Cs1A O3 79.53(12) 6_566 4_556 ?
O8 Cs1A O4 43.01(10) 6_566 6_566 ?
O8 Cs1A O4 116.49(13) 6_566 4_556 ?
O8 Cs1A O4 133.44(15) 6_566 . ?
B3 Cs1B B3 136.57(18) 6_566 . ?
B3 Cs1B B4 172.32(15) 6_566 . ?
B3 Cs1B B4 176.31(15) . 6_566 ?
B3 Cs1B B4 44.38(13) 6_566 6_566 ?
B3 Cs1B O4 78.73(12) . 4_556 ?
B3 Cs1B O4 96.46(13) 6_566 4_556 ?
B3 Cs1B O8 82.53(12) 6_566 4_546 ?
B3 Cs1B O8 79.62(12) . 4_546 ?
B4 Cs1B B3 44.72(13) . . ?
B4 Cs1B B4 133.68(17) . 6_566 ?
B4 Cs1B O4 76.14(12) . 4_556 ?
B4 Cs1B O4 97.72(13) 6_566 4_556 ?
B4 Cs1B O8 104.76(12) . 4_546 ?
O2 Cs1B B3 116.24(14) . 6_566 ?
O2 Cs1B B3 21.66(11) . . ?
O2 Cs1B B4 63.51(12) . . ?
O2 Cs1B B4 157.39(14) . 6_566 ?
O2 Cs1B O3 94.50(11) . 6_566 ?
O2 Cs1B O4 136.82(13) . 6_566 ?
O2 Cs1B O4 70.10(10) . 4_556 ?
O2 Cs1B O4 42.81(10) . . ?
O2 Cs1B O8 175.83(12) . 6_566 ?
O2 Cs1B O8 80.67(10) . 4_546 ?
O3 Cs1B B3 22.56(11) 6_566 6_566 ?
O3 Cs1B B3 115.69(13) 6_566 . ?
O3 Cs1B B4 64.53(11) 6_566 6_566 ?
O3 Cs1B B4 153.84(14) 6_566 . ?
O3 Cs1B O4 42.62(10) 6_566 6_566 ?
O3 Cs1B O4 137.19(12) 6_566 . ?
O3 Cs1B O4 83.26(10) 6_566 4_556 ?
O3 Cs1B O8 83.93(10) 6_566 4_546 ?
O4 Cs1B B3 22.70(11) 6_566 6_566 ?
O4 Cs1B B3 158.96(14) . 6_566 ?
O4 Cs1B B3 22.50(11) . . ?
O4 Cs1B B3 158.29(14) 6_566 . ?
O4 Cs1B B4 156.15(13) . 6_566 ?
O4 Cs1B B4 22.49(10) . . ?
O4 Cs1B B4 153.93(14) 6_566 . ?
O4 Cs1B B4 22.02(10) 6_566 6_566 ?
O4 Cs1B O4 173.49(7) 6_566 . ?
O4 Cs1B O4 78.92(10) . 4_556 ?
O4 Cs1B O4 94.87(11) 6_566 4_556 ?
O4 Cs1B O8 90.25(11) . 4_546 ?
O4 Cs1B O8 96.07(11) 6_566 4_546 ?
O5 Cs1B B3 158.47(15) . 6_566 ?
O5 Cs1B B3 64.94(12) . . ?
O5 Cs1B B4 21.71(11) . . ?
O5 Cs1B B4 114.10(13) . 6_566 ?
O5 Cs1B O2 84.86(11) . . ?
O5 Cs1B O3 169.34(12) . 6_566 ?
O5 Cs1B O4 135.94(13) . 6_566 ?
O5 Cs1B O4 42.48(10) . . ?
O5 Cs1B O4 86.53(10) . 4_556 ?
O5 Cs1B O8 94.13(12) . 6_566 ?
O5 Cs1B O8 106.42(11) . 4_546 ?
O8 Cs1B B3 64.50(12) 6_566 6_566 ?
O8 Cs1B B3 158.57(14) 6_566 . ?
O8 Cs1B B4 104.02(12) 4_546 6_566 ?
O8 Cs1B B4 115.14(13) 6_566 . ?
O8 Cs1B B4 21.67(11) 6_566 6_566 ?
O8 Cs1B O3 85.74(11) 6_566 6_566 ?
O8 Cs1B O4 105.82(10) 6_566 4_556 ?
O8 Cs1B O4 43.14(10) 6_566 6_566 ?
O8 Cs1B O4 136.54(12) 6_566 . ?
O8 Cs1B O4 146.90(11) 4_546 4_556 ?
O8 Cs1B O8 103.49(9) 6_566 4_546 ?
B7 Mg1 B7 128.2(2) 4_546 3_545 ?
B8 Mg1 B7 122.26(15) 7_556 4_546 ?
B8 Mg1 B7 122.26(15) 8_556 3_545 ?
B8 Mg1 B7 81.26(15) 8_556 4_546 ?
B8 Mg1 B7 81.26(15) 7_556 3_545 ?
B8 Mg1 B8 128.2(2) 7_556 8_556 ?
O1 Mg1 B7 73.68(14) . 4_546 ?
O1 Mg1 B7 70.81(14) . 3_545 ?
O1 Mg1 B7 73.68(14) 2_656 3_545 ?
O1 Mg1 B7 70.81(14) 2_656 4_546 ?
O1 Mg1 B8 153.93(15) 2_656 7_556 ?
O1 Mg1 B8 73.21(14) 2_656 8_556 ?
O1 Mg1 B8 73.21(14) . 7_556 ?
O1 Mg1 B8 153.93(15) . 8_556 ?
O1 Mg1 O1 91.5(2) 2_656 . ?
O1 Mg1 O9 92.82(13) 2_656 4_546 ?
O1 Mg1 O9 85.89(13) . 4_546 ?
O1 Mg1 O9 92.82(13) . 3_545 ?
O1 Mg1 O9 85.89(13) 2_656 3_545 ?
O1 Mg1 O13 84.87(12) . 7_556 ?
O1 Mg1 O13 175.64(15) 2_656 7_556 ?
O1 Mg1 O13 84.87(12) 2_656 8_556 ?
O1 Mg1 O13 175.64(15) . 8_556 ?
O9 Mg1 B7 25.88(14) 4_546 4_546 ?
O9 Mg1 B7 152.33(17) 4_546 3_545 ?
O9 Mg1 B7 152.33(17) 3_545 4_546 ?
O9 Mg1 B7 25.88(14) 3_545 3_545 ?
O9 Mg1 B8 106.65(14) 3_545 8_556 ?
O9 Mg1 B8 106.65(14) 4_546 7_556 ?
O9 Mg1 B8 74.18(14) 4_546 8_556 ?
O9 Mg1 B8 74.18(14) 3_545 7_556 ?
O9 Mg1 O9 178.2(2) 4_546 3_545 ?
O13 Mg1 B7 105.72(14) 8_556 3_545 ?
O13 Mg1 B7 107.33(14) 8_556 4_546 ?
O13 Mg1 B7 107.33(14) 7_556 3_545 ?
O13 Mg1 B7 105.72(14) 7_556 4_546 ?
O13 Mg1 B8 109.19(16) 7_556 8_556 ?
O13 Mg1 B8 109.19(16) 8_556 7_556 ?
O13 Mg1 B8 26.22(14) 8_556 8_556 ?
O13 Mg1 B8 26.22(14) 7_556 7_556 ?
O13 Mg1 O9 96.74(13) 7_556 3_545 ?
O13 Mg1 O9 84.47(13) 7_556 4_546 ?
O13 Mg1 O9 84.47(13) 8_556 3_545 ?
O13 Mg1 O9 96.74(13) 8_556 4_546 ?
O13 Mg1 O13 98.8(2) 7_556 8_556 ?
B8 Mg2 B7 172.56(17) 6_566 2_546 ?
O6 Mg2 B7 113.34(16) . 2_546 ?
O6 Mg2 B8 73.69(15) . 6_566 ?
O6 Mg2 O7 100.43(14) . 2_556 ?
O6 Mg2 O10 104.94(14) . 2_546 ?
O6 Mg2 O11 86.31(14) . 6_566 ?
O6 Mg2 O12 85.02(14) . 6_566 ?
O6 Mg2 O14 172.52(15) . 2_556 ?
O7 Mg2 B7 108.68(15) 2_556 2_546 ?
O7 Mg2 B8 71.31(15) 2_556 6_566 ?
O7 Mg2 O10 86.99(13) 2_556 2_546 ?
O7 Mg2 O11 170.63(15) 2_556 6_566 ?
O7 Mg2 O12 92.82(14) 2_556 6_566 ?
O7 Mg2 O14 83.13(14) 2_556 2_556 ?
O10 Mg2 B7 25.98(14) 2_546 2_546 ?
O10 Mg2 B8 157.33(15) 2_546 6_566 ?
O10 Mg2 O11 97.62(14) 2_546 6_566 ?
O10 Mg2 O12 169.92(15) 2_546 6_566 ?
O10 Mg2 O14 81.72(14) 2_546 2_556 ?
O11 Mg2 B7 74.02(15) 6_566 2_546 ?
O11 Mg2 B8 104.80(15) 6_566 6_566 ?
O11 Mg2 O14 89.45(13) 6_566 2_556 ?
O12 Mg2 B7 147.60(15) 6_566 2_546 ?
O12 Mg2 B8 27.12(13) 6_566 6_566 ?
O12 Mg2 O11 81.20(13) 6_566 6_566 ?
O12 Mg2 O14 88.25(14) 6_566 2_556 ?
O14 Mg2 B7 71.22(15) 2_556 2_546 ?
O14 Mg2 B8 101.53(15) 2_556 6_566 ?
O1 B1 O2 110.1(4) . . ?
O1 B1 O6 108.0(4) . 4_556 ?
O1 B1 O10 111.9(4) . 4_546 ?
O2 B1 O6 113.3(4) . 4_556 ?
O2 B1 O10 107.1(4) . 4_546 ?
O6 B1 O10 106.5(4) 4_556 4_546 ?
O1 B2 O11 106.5(4) . 7_566 ?
O1 B2 O14 111.5(4) . 7_556 ?
O3 B2 O1 111.6(4) . . ?
O3 B2 O11 110.1(4) . 7_566 ?
O3 B2 O14 108.5(4) . 7_556 ?
O14 B2 O11 108.7(4) 7_556 7_566 ?
Cs1A B3 Cs1A 134.0(2) 6_565 . ?
Cs1A B3 Cs1A 101.50(15) . 4_546 ?
Cs1A B3 Cs1A 66.77(13) 6_565 4_546 ?
Cs1B B3 Cs1B 136.54(18) 6_565 . ?
O2 B3 Cs1A 155.6(4) . 6_565 ?
O2 B3 Cs1A 137.7(4) . 4_546 ?
O2 B3 Cs1A 52.7(3) . . ?
O2 B3 Cs1B 55.0(3) . . ?
O2 B3 Cs1B 148.0(4) . 6_565 ?
O2 B3 O3 123.5(5) . . ?
O2 B3 O4 120.9(5) . . ?
O3 B3 Cs1A 59.2(3) . 6_565 ?
O3 B3 Cs1A 160.0(4) . . ?
O3 B3 Cs1A 68.0(3) . 4_546 ?
O3 B3 Cs1B 61.8(3) . 6_565 ?
O3 B3 Cs1B 152.9(4) . . ?
O3 B3 O4 115.5(5) . . ?
O4 B3 Cs1A 64.3(3) . 4_546 ?
O4 B3 Cs1A 71.4(3) . . ?
O4 B3 Cs1A 63.4(3) . 6_565 ?
O4 B3 Cs1B 65.3(3) . 6_565 ?
O4 B3 Cs1B 72.2(3) . . ?
Cs1A B4 Cs1A 100.66(16) . 4_546 ?
Cs1A B4 Cs1A 65.08(12) 6_565 4_546 ?
Cs1A B4 Cs1A 136.8(2) . 6_565 ?
Cs1A B4 Cs1B 134.39(16) . 6_565 ?
Cs1A B4 Cs1B 7.45(5) 6_565 6_565 ?
O4 B4 Cs1A 75.1(3) . . ?
O4 B4 Cs1A 58.9(3) . 4_546 ?
O4 B4 Cs1A 62.4(3) . 6_565 ?
O4 B4 Cs1B 72.6(3) . . ?
O4 B4 Cs1B 62.3(3) . 6_565 ?
O5 B4 Cs1A 155.7(4) . 6_565 ?
O5 B4 Cs1A 56.1(2) . . ?
O5 B4 Cs1A 94.2(3) . 4_546 ?
O5 B4 Cs1B 163.1(4) . 6_565 ?
O5 B4 Cs1B 54.1(2) . . ?
O5 B4 O4 119.0(5) . . ?
O5 B4 O8 123.6(4) . . ?
O8 B4 Cs1A 146.2(4) . . ?
O8 B4 Cs1A 60.0(3) . 6_565 ?
O8 B4 Cs1A 112.7(3) . 4_546 ?
O8 B4 Cs1B 153.8(4) . . ?
O8 B4 Cs1B 57.3(2) . 6_565 ?
O8 B4 O4 117.4(5) . . ?
O5 B5 O7 109.9(4) . . ?
O5 B5 O13 107.0(4) . 6_566 ?
O6 B5 O5 112.6(4) . . ?
O6 B5 O7 110.2(4) . . ?
O6 B5 O13 109.4(4) . 6_566 ?
O7 B5 O13 107.5(4) . 6_566 ?
O7 B6 O8 112.1(4) . . ?
O7 B6 O9 106.8(4) . . ?
O7 B6 O12 111.1(4) . . ?
O8 B6 O9 109.5(4) . . ?
O8 B6 O12 108.6(4) . . ?
O12 B6 O9 108.6(4) . . ?
Mg1 B7 Cs1A 125.14(17) 3_455 4_556 ?
Mg1 B7 Cs1B 122.61(16) 3_455 4_556 ?
Mg2 B7 Cs1A 107.16(16) 2_566 4_556 ?
Mg2 B7 Cs1B 113.63(17) 2_566 4_556 ?
Mg2 B7 Mg1 94.73(16) 2_566 3_455 ?
O9 B7 Cs1A 104.2(3) . 4_556 ?
O9 B7 Cs1B 98.4(3) . 4_556 ?
O9 B7 Mg1 43.4(2) . 3_455 ?
O9 B7 Mg2 137.7(3) . 2_566 ?
O9 B7 O11 119.7(4) . . ?
O10 B7 Cs1A 79.6(3) . 4_556 ?
O10 B7 Cs1B 84.9(3) . 4_556 ?
O10 B7 Mg1 84.9(3) . 3_455 ?
O10 B7 Mg2 42.5(2) . 2_566 ?
O10 B7 O9 120.1(4) . . ?
O10 B7 O11 119.7(4) . . ?
O11 B7 Cs1A 93.7(3) . 4_556 ?
O11 B7 Cs1B 94.3(3) . 4_556 ?
O11 B7 Mg1 138.5(3) . 3_455 ?
O11 B7 Mg2 85.8(3) . 2_566 ?
Mg1 B8 Cs1A 118.09(17) 7_556 6_565 ?
Mg2 B8 Cs1A 112.87(17) 6_565 6_565 ?
Mg2 B8 Mg1 96.60(16) 6_565 7_556 ?
O12 B8 Cs1A 89.5(3) . 6_565 ?
O12 B8 Mg1 141.2(3) . 7_556 ?
O12 B8 Mg2 45.4(2) . 6_565 ?
O12 B8 O14 119.7(4) . . ?
O13 B8 Cs1A 87.5(3) . 6_565 ?
O13 B8 Mg1 42.8(2) . 7_556 ?
O13 B8 Mg2 82.2(3) . 6_565 ?
O13 B8 O12 120.4(4) . . ?
O13 B8 O14 119.3(4) . . ?
O14 B8 Cs1A 100.6(3) . 6_565 ?
O14 B8 Mg1 83.5(3) . 7_556 ?
O14 B8 Mg2 141.3(4) . 6_565 ?
B1 O1 Mg1 120.7(3) . . ?
B2 O1 Mg1 119.6(3) . . ?
B2 O1 B1 117.1(4) . . ?
B1 O2 Cs1A 130.4(3) . . ?
B1 O2 Cs1B 129.5(3) . . ?
B3 O2 Cs1A 106.3(3) . . ?
B3 O2 Cs1B 103.3(3) . . ?
B3 O2 B1 120.2(4) . . ?
Cs1A O3 Cs1A 75.39(11) 6_565 4_546 ?
Cs1A O3 Cs1B 8.60(6) 6_565 6_565 ?
B2 O3 Cs1A 130.5(3) . 6_565 ?
B2 O3 Cs1A 129.3(3) . 4_546 ?
B2 O3 Cs1B 127.4(3) . 6_565 ?
B3 O3 Cs1A 98.6(3) . 6_565 ?
B3 O3 Cs1A 90.2(3) . 4_546 ?
B3 O3 Cs1B 95.7(3) . 6_565 ?
B3 O3 B2 119.8(4) . . ?
Cs1A O4 Cs1A 113.43(15) 4_546 . ?
Cs1A O4 Cs1A 75.37(12) 6_565 4_546 ?
Cs1A O4 Cs1A 171.15(16) 6_565 . ?
Cs1A O4 Cs1B 111.88(13) . 4_546 ?
Cs1A O4 Cs1B 2.09(11) 4_546 4_546 ?
Cs1A O4 Cs1B 8.37(6) 6_565 6_565 ?
Cs1A O4 Cs1B 76.89(10) 6_565 4_546 ?
Cs1B O4 Cs1B 170.48(16) 6_565 . ?
B3 O4 Cs1A 86.4(3) . . ?
B3 O4 Cs1A 93.9(3) . 4_546 ?
B3 O4 Cs1A 94.1(3) . 6_565 ?
B3 O4 Cs1B 95.2(3) . 4_546 ?
B3 O4 Cs1B 85.3(3) . . ?
B3 O4 Cs1B 92.0(3) . 6_565 ?
B4 O4 Cs1A 82.3(3) . . ?
B4 O4 Cs1A 95.4(3) . 6_565 ?
B4 O4 Cs1A 100.5(4) . 4_546 ?
B4 O4 Cs1B 84.9(3) . . ?
B4 O4 Cs1B 95.7(3) . 6_565 ?
B4 O4 Cs1B 99.0(3) . 4_546 ?
B4 O4 B3 164.4(5) . . ?
B4 O5 Cs1A 101.7(3) . . ?
B4 O5 Cs1B 104.2(3) . . ?
B4 O5 B5 121.6(4) . . ?
B5 O5 Cs1A 129.2(3) . . ?
B5 O5 Cs1B 130.8(3) . . ?
B1 O6 Mg2 115.8(3) 4_546 . ?
B5 O6 Mg2 119.5(3) . . ?
B5 O6 B1 124.6(4) . 4_546 ?
B5 O7 Mg2 116.1(3) . 2_556 ?
B6 O7 Mg2 124.7(3) . 2_556 ?
B6 O7 B5 117.9(4) . . ?
Cs1A O8 Cs1B 84.77(10) 6_565 4_556 ?
B4 O8 Cs1A 98.0(3) . 6_565 ?
B4 O8 Cs1B 96.4(3) . 4_556 ?
B4 O8 Cs1B 101.0(3) . 6_565 ?
B4 O8 B6 118.2(4) . . ?
B6 O8 Cs1A 130.5(3) . 6_565 ?
B6 O8 Cs1B 133.0(3) . 6_565 ?
B6 O8 Cs1B 120.2(3) . 4_556 ?
B6 O9 Mg1 118.0(3) . 3_455 ?
B7 O9 Mg1 110.7(3) . 3_455 ?
B7 O9 B6 129.0(4) . . ?
B1 O10 Mg2 116.2(3) 4_556 2_566 ?
B7 O10 Mg2 111.5(3) . 2_566 ?
B7 O10 B1 127.2(4) . 4_556 ?
B2 O11 Mg2 114.7(3) 7_566 6_565 ?
B7 O11 Mg2 116.4(3) . 6_565 ?
B7 O11 B2 127.6(4) . 7_566 ?
B6 O12 Mg2 125.8(3) . 6_565 ?
B8 O12 Mg2 107.5(3) . 6_565 ?
B8 O12 B6 125.5(4) . . ?
B5 O13 Mg1 117.4(3) 6_565 7_556 ?
B8 O13 Mg1 111.0(3) . 7_556 ?
B8 O13 B5 129.3(4) . 6_565 ?
B2 O14 Mg2 121.1(3) 7_556 2_556 ?
B8 O14 Mg2 114.5(3) . 2_556 ?
B8 O14 B2 123.9(4) . 7_556 ?

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
Cs1A B3 O2 Cs1A -62.3(5) 4_546 . . . ?
Cs1A B3 O2 Cs1A 115.7(8) 6_565 . . . ?
Cs1A B3 O2 B1 99.8(5) 4_546 . . . ?
Cs1A B3 O2 B1 162.1(5) . . . . ?
Cs1A B3 O2 B1 -82.2(9) 6_565 . . . ?
Cs1A B3 O3 Cs1A 75.25(13) 4_546 . . 6_565 ?
Cs1A B3 O3 Cs1A 61.3(10) . . . 4_546 ?
Cs1A B3 O3 Cs1A -75.25(13) 6_565 . . 4_546 ?
Cs1A B3 O3 Cs1A 136.5(9) . . . 6_565 ?
Cs1A B3 O3 B2 147.7(5) 6_565 . . . ?
Cs1A B3 O3 B2 -75.8(11) . . . . ?
Cs1A B3 O3 B2 -137.1(4) 4_546 . . . ?
Cs1A B3 O4 Cs1A 75.59(14) 6_565 . . 4_546 ?
Cs1A B3 O4 Cs1A -75.59(14) 4_546 . . 6_565 ?
Cs1A B3 O4 Cs1A 171.15(17) . . . 6_565 ?
Cs1A B3 O4 Cs1A -113.27(15) . . . 4_546 ?
Cs1A B3 O4 Cs1A -171.15(17) 6_565 . . . ?
Cs1A B3 O4 Cs1A 113.27(15) 4_546 . . . ?
Cs1A B3 O4 B4 -127.5(19) 6_565 . . . ?
Cs1A B3 O4 B4 43.6(18) . . . . ?
Cs1A B3 O4 B4 156.9(19) 4_546 . . . ?
Cs1A B4 O4 Cs1A 171.40(16) 6_565 . . . ?
Cs1A B4 O4 Cs1A -76.08(15) 6_565 . . 4_546 ?
Cs1A B4 O4 Cs1A 112.52(16) . . . 4_546 ?
Cs1A B4 O4 Cs1A -112.52(16) 4_546 . . . ?
Cs1A B4 O4 Cs1A 76.08(15) 4_546 . . 6_565 ?
Cs1A B4 O4 Cs1A -171.40(16) . . . 6_565 ?
Cs1A B4 O4 B3 -156.6(19) 4_546 . . . ?
Cs1A B4 O4 B3 127.4(19) 6_565 . . . ?
Cs1A B4 O4 B3 -44.0(18) . . . . ?
Cs1A B4 O5 Cs1A 100.03(16) 4_546 . . . ?
Cs1A B4 O5 Cs1A 130.2(7) 6_565 . . . ?
Cs1A B4 O5 B5 152.3(5) . . . . ?
Cs1A B4 O5 B5 -107.7(4) 4_546 . . . ?
Cs1A B4 O5 B5 -77.5(9) 6_565 . . . ?
Cs1A B4 O8 Cs1A -39.8(3) 4_546 . . 6_565 ?
Cs1A B4 O8 Cs1A 130.6(5) . . . 6_565 ?
Cs1A B4 O8 B6 105.2(4) 4_546 . . . ?
Cs1A B4 O8 B6 145.0(4) 6_565 . . . ?
Cs1A B4 O8 B6 -84.4(7) . . . . ?
Cs1A B7 O9 Mg1 126.58(18) 4_556 . . 3_455 ?
Cs1A B7 O9 B6 -71.6(5) 4_556 . . . ?
Cs1A B7 O10 Mg2 130.2(2) 4_556 . . 2_566 ?
Cs1A B7 O10 B1 -76.2(4) 4_556 . . 4_556 ?
Cs1A B7 O11 Mg2 142.89(19) 4_556 . . 6_565 ?
Cs1A B7 O11 B2 -50.8(5) 4_556 . . 7_566 ?
Cs1A B8 O12 Mg2 123.63(17) 6_565 . . 6_565 ?
Cs1A B8 O12 B6 -68.4(4) 6_565 . . . ?
Cs1A B8 O13 Mg1 137.88(17) 6_565 . . 7_556 ?
Cs1A B8 O13 B5 -59.9(4) 6_565 . . 6_565 ?
Cs1A B8 O14 Mg2 127.33(19) 6_565 . . 2_556 ?
Cs1A B8 O14 B2 -60.5(4) 6_565 . . 7_556 ?
Cs1B B3 O2 Cs1B 123.5(6) 6_565 . . . ?
Cs1B B3 O2 B1 -83.2(7) 6_565 . . . ?
Cs1B B3 O2 B1 153.3(5) . . . . ?
Cs1B B3 O3 Cs1B 139.3(7) . . . 6_565 ?
Cs1B B3 O3 B2 139.5(4) 6_565 . . . ?
Cs1B B3 O3 B2 -81.2(8) . . . . ?
Cs1B B3 O4 Cs1B 170.84(16) . . . 6_565 ?
Cs1B B3 O4 Cs1B 85.29(12) 6_565 . . 4_546 ?
Cs1B B3 O4 Cs1B -170.84(15) 6_565 . . . ?
Cs1B B3 O4 Cs1B -103.87(13) . . . 4_546 ?
Cs1B B3 O4 B4 51.4(18) . . . . ?
Cs1B B3 O4 B4 -119.4(19) 6_565 . . . ?
Cs1B B4 O4 Cs1B 170.45(17) 6_565 . . . ?
Cs1B B4 O4 Cs1B 103.60(14) . . . 4_546 ?
Cs1B B4 O4 Cs1B -85.94(14) 6_565 . . 4_546 ?
Cs1B B4 O4 Cs1B -170.45(17) . . . 6_565 ?
Cs1B B4 O4 B3 -51.5(18) . . . . ?
Cs1B B4 O4 B3 119.0(19) 6_565 . . . ?
Cs1B B4 O5 Cs1B 124.5(11) 6_565 . . . ?
Cs1B B4 O5 B5 -74.3(13) 6_565 . . . ?
Cs1B B4 O5 B5 161.2(5) . . . . ?
Cs1B B4 O8 Cs1B -77.45(12) 6_565 . . 4_556 ?
Cs1B B4 O8 Cs1B 47.0(8) . . . 4_556 ?
Cs1B B4 O8 Cs1B 124.5(7) . . . 6_565 ?
Cs1B B4 O8 B6 153.1(4) 6_565 . . . ?
Cs1B B4 O8 B6 -82.4(8) . . . . ?
Cs1B B7 O9 Mg1 129.49(17) 4_556 . . 3_455 ?
Cs1B B7 O9 B6 -68.7(5) 4_556 . . . ?
Cs1B B7 O10 Mg2 133.87(18) 4_556 . . 2_566 ?
Cs1B B7 O10 B1 -72.5(4) 4_556 . . 4_556 ?
Cs1B B7 O11 Mg2 136.43(19) 4_556 . . 6_565 ?
Cs1B B7 O11 B2 -57.2(4) 4_556 . . 7_566 ?
Mg1 B7 O9 B6 161.8(6) 3_455 . . . ?
Mg1 B7 O10 Mg2 -102.7(2) 3_455 . . 2_566 ?
Mg1 B7 O10 B1 50.9(4) 3_455 . . 4_556 ?
Mg1 B7 O11 Mg2 -17.7(6) 3_455 . . 6_565 ?
Mg1 B7 O11 B2 148.6(4) 3_455 . . 7_566 ?
Mg1 B8 O12 Mg2 -14.2(6) 7_556 . . 6_565 ?
Mg1 B8 O12 B6 153.8(4) 7_556 . . . ?
Mg1 B8 O13 B5 162.2(6) 7_556 . . 6_565 ?
Mg1 B8 O14 Mg2 -115.24(19) 7_556 . . 2_556 ?
Mg1 B8 O14 B2 56.9(4) 7_556 . . 7_556 ?
Mg2 B7 O9 Mg1 -10.4(6) 2_566 . . 3_455 ?
Mg2 B7 O9 B6 151.4(4) 2_566 . . . ?
Mg2 B7 O10 B1 153.6(6) 2_566 . . 4_556 ?
Mg2 B7 O11 Mg2 -110.1(2) 2_566 . . 6_565 ?
Mg2 B7 O11 B2 56.2(4) 2_566 . . 7_566 ?
Mg2 B8 O12 B6 168.0(5) 6_565 . . . ?
Mg2 B8 O13 Mg1 -108.62(19) 6_565 . . 7_556 ?
Mg2 B8 O13 B5 53.6(4) 6_565 . . 6_565 ?
Mg2 B8 O14 Mg2 -22.8(6) 6_565 . . 2_556 ?
Mg2 B8 O14 B2 149.4(4) 6_565 . . 7_556 ?
O1 B1 O2 Cs1A 130.4(3) . . . . ?
O1 B1 O2 Cs1B 118.7(3) . . . . ?
O1 B1 O2 B3 -26.8(6) . . . . ?
O1 B2 O3 Cs1A -96.2(4) . . . 4_546 ?
O1 B2 O3 Cs1A 158.1(3) . . . 6_565 ?
O1 B2 O3 Cs1B 147.8(3) . . . 6_565 ?
O1 B2 O3 B3 22.2(6) . . . . ?
O2 B1 O1 Mg1 -114.2(3) . . . . ?
O2 B1 O1 B2 47.3(5) . . . . ?
O2 B3 O3 Cs1A -151.2(5) . . . 6_565 ?
O2 B3 O3 Cs1A 133.5(5) . . . 4_546 ?
O2 B3 O3 Cs1B -143.1(5) . . . 6_565 ?
O2 B3 O3 B2 -3.6(8) . . . . ?
O2 B3 O4 Cs1A 152.5(5) . . . 6_565 ?
O2 B3 O4 Cs1A -131.9(5) . . . 4_546 ?
O2 B3 O4 Cs1A -18.6(5) . . . . ?
O2 B3 O4 Cs1B -130.3(5) . . . 4_546 ?
O2 B3 O4 Cs1B -26.5(5) . . . . ?
O2 B3 O4 Cs1B 144.4(5) . . . 6_565 ?
O2 B3 O4 B4 25(2) . . . . ?
O3 B2 O1 Mg1 116.4(4) . . . . ?
O3 B2 O1 B1 -45.4(6) . . . . ?
O3 B3 O2 Cs1A -155.9(4) . . . . ?
O3 B3 O2 Cs1B -147.1(5) . . . . ?
O3 B3 O2 B1 6.2(8) . . . . ?
O3 B3 O4 Cs1A -29.1(5) . . . 6_565 ?
O3 B3 O4 Cs1A 159.7(4) . . . . ?
O3 B3 O4 Cs1A 46.5(5) . . . 4_546 ?
O3 B3 O4 Cs1B -37.2(5) . . . 6_565 ?
O3 B3 O4 Cs1B 151.9(4) . . . . ?
O3 B3 O4 Cs1B 48.1(5) . . . 4_546 ?
O3 B3 O4 B4 -156.6(16) . . . . ?
O4 B3 O2 Cs1A 22.4(6) . . . . ?
O4 B3 O2 Cs1B 31.2(6) . . . . ?
O4 B3 O2 B1 -175.5(5) . . . . ?
O4 B3 O3 Cs1A 30.4(5) . . . 6_565 ?
O4 B3 O3 Cs1A -44.8(5) . . . 4_546 ?
O4 B3 O3 Cs1B 38.6(5) . . . 6_565 ?
O4 B3 O3 B2 178.1(4) . . . . ?
O4 B4 O5 Cs1A 43.5(6) . . . . ?
O4 B4 O5 Cs1B 34.5(6) . . . . ?
O4 B4 O5 B5 -164.2(5) . . . . ?
O4 B4 O8 Cs1A 25.8(5) . . . 6_565 ?
O4 B4 O8 Cs1B -59.8(5) . . . 4_556 ?
O4 B4 O8 Cs1B 17.7(5) . . . 6_565 ?
O4 B4 O8 B6 170.8(5) . . . . ?
O5 B4 O4 Cs1A 152.4(4) . . . 6_565 ?
O5 B4 O4 Cs1A 76.3(5) . . . 4_546 ?
O5 B4 O4 Cs1A -36.2(5) . . . . ?
O5 B4 O4 Cs1B -28.8(5) . . . . ?
O5 B4 O4 Cs1B 160.8(4) . . . 6_565 ?
O5 B4 O4 Cs1B 74.8(5) . . . 4_546 ?
O5 B4 O4 B3 -80(2) . . . . ?
O5 B4 O8 Cs1A -151.6(5) . . . 6_565 ?
O5 B4 O8 Cs1B 122.8(5) . . . 4_556 ?
O5 B4 O8 Cs1B -159.8(5) . . . 6_565 ?
O5 B4 O8 B6 -6.6(8) . . . . ?
O5 B5 O6 Mg2 130.5(3) . . . . ?
O5 B5 O6 B1 -52.7(6) . . . 4_546 ?
O5 B5 O7 Mg2 127.3(3) . . . 2_556 ?
O5 B5 O7 B6 -40.6(5) . . . . ?
O6 B1 O1 Mg1 121.6(3) 4_556 . . . ?
O6 B1 O1 B2 -76.9(5) 4_556 . . . ?
O6 B1 O2 Cs1A -108.6(4) 4_556 . . . ?
O6 B1 O2 Cs1B -120.2(3) 4_556 . . . ?
O6 B1 O2 B3 94.2(5) 4_556 . . . ?
O6 B5 O5 Cs1A -82.6(5) . . . . ?
O6 B5 O5 Cs1B -71.0(5) . . . . ?
O6 B5 O5 B4 133.4(5) . . . . ?
O6 B5 O7 Mg2 2.6(5) . . . 2_556 ?
O6 B5 O7 B6 -165.3(4) . . . . ?
O7 B5 O5 Cs1A 154.1(3) . . . . ?
O7 B5 O5 Cs1B 165.7(3) . . . . ?
O7 B5 O5 B4 10.1(6) . . . . ?
O7 B5 O6 Mg2 -106.4(4) . . . . ?
O7 B5 O6 B1 70.4(5) . . . 4_546 ?
O7 B6 O8 Cs1A 109.1(4) . . . 6_565 ?
O7 B6 O8 Cs1B -139.9(3) . . . 4_556 ?
O7 B6 O8 Cs1B 120.1(4) . . . 6_565 ?
O7 B6 O8 B4 -22.6(6) . . . . ?
O7 B6 O9 Mg1 -5.8(4) . . . 3_455 ?
O7 B6 O9 B7 -166.5(4) . . . . ?
O7 B6 O12 Mg2 112.2(4) . . . 6_565 ?
O7 B6 O12 B8 -53.6(6) . . . . ?
O8 B4 O4 Cs1A -101.3(5) . . . 4_546 ?
O8 B4 O4 Cs1A -25.2(5) . . . 6_565 ?
O8 B4 O4 Cs1A 146.2(5) . . . . ?
O8 B4 O4 Cs1B -16.8(5) . . . 6_565 ?
O8 B4 O4 Cs1B 153.7(5) . . . . ?
O8 B4 O4 Cs1B -102.7(5) . . . 4_546 ?
O8 B4 O4 B3 102.2(18) . . . . ?
O8 B4 O5 Cs1A -139.1(5) . . . . ?
O8 B4 O5 Cs1B -148.1(5) . . . . ?
O8 B4 O5 B5 13.2(8) . . . . ?
O8 B6 O7 Mg2 -119.4(4) . . . 2_556 ?
O8 B6 O7 B5 47.4(5) . . . . ?
O8 B6 O9 Mg1 -127.5(3) . . . 3_455 ?
O8 B6 O9 B7 71.8(6) . . . . ?
O8 B6 O12 Mg2 -124.0(3) . . . 6_565 ?
O8 B6 O12 B8 70.1(6) . . . . ?
O9 B6 O7 Mg2 120.7(3) . . . 2_556 ?
O9 B6 O7 B5 -72.6(5) . . . . ?
O9 B6 O8 Cs1A -132.5(3) . . . 6_565 ?
O9 B6 O8 Cs1B -21.5(5) . . . 4_556 ?
O9 B6 O8 Cs1B -121.5(3) . . . 6_565 ?
O9 B6 O8 B4 95.9(5) . . . . ?
O9 B6 O12 Mg2 -5.0(5) . . . 6_565 ?
O9 B6 O12 B8 -170.8(4) . . . . ?
O9 B7 O10 Mg2 -129.4(4) . . . 2_566 ?
O9 B7 O10 B1 24.2(7) . . . 4_556 ?
O9 B7 O11 Mg2 34.2(6) . . . 6_565 ?
O9 B7 O11 B2 -159.5(4) . . . 7_566 ?
O10 B1 O1 Mg1 4.7(5) 4_546 . . . ?
O10 B1 O1 B2 166.2(4) 4_546 . . . ?
O10 B1 O2 Cs1A 8.5(5) 4_546 . . . ?
O10 B1 O2 Cs1B -3.1(5) 4_546 . . . ?
O10 B1 O2 B3 -148.7(4) 4_546 . . . ?
O10 B7 O9 Mg1 40.5(5) . . . 3_455 ?
O10 B7 O9 B6 -157.7(4) . . . . ?
O10 B7 O11 Mg2 -137.0(4) . . . 6_565 ?
O10 B7 O11 B2 29.3(7) . . . 7_566 ?
O11 B2 O1 Mg1 -123.5(3) 7_566 . . . ?
O11 B2 O1 B1 74.7(5) 7_566 . . . ?
O11 B2 O3 Cs1A 145.8(3) 7_566 . . 4_546 ?
O11 B2 O3 Cs1A 40.1(5) 7_566 . . 6_565 ?
O11 B2 O3 Cs1B 29.8(5) 7_566 . . 6_565 ?
O11 B2 O3 B3 -95.8(5) 7_566 . . . ?
O11 B7 O9 Mg1 -130.6(4) . . . 3_455 ?
O11 B7 O9 B6 31.2(7) . . . . ?
O11 B7 O10 Mg2 41.8(5) . . . 2_566 ?
O11 B7 O10 B1 -164.6(4) . . . 4_556 ?
O12 B6 O7 Mg2 2.4(5) . . . 2_556 ?
O12 B6 O7 B5 169.1(4) . . . . ?
O12 B6 O8 Cs1A -14.0(6) . . . 6_565 ?
O12 B6 O8 Cs1B -3.0(6) . . . 6_565 ?
O12 B6 O8 Cs1B 97.0(4) . . . 4_556 ?
O12 B6 O8 B4 -145.7(4) . . . . ?
O12 B6 O9 Mg1 114.1(3) . . . 3_455 ?
O12 B6 O9 B7 -46.6(6) . . . . ?
O12 B8 O13 Mg1 -134.2(4) . . . 7_556 ?
O12 B8 O13 B5 28.0(7) . . . 6_565 ?
O12 B8 O14 Mg2 31.7(5) . . . 2_556 ?
O12 B8 O14 B2 -156.1(4) . . . 7_556 ?
O13 B5 O5 Cs1A 37.7(5) 6_566 . . . ?
O13 B5 O5 Cs1B 49.3(5) 6_566 . . . ?
O13 B5 O5 B4 -106.3(5) 6_566 . . . ?
O13 B5 O6 Mg2 11.6(5) 6_566 . . . ?
O13 B5 O6 B1 -171.6(4) 6_566 . . 4_546 ?
O13 B5 O7 Mg2 -116.6(3) 6_566 . . 2_556 ?
O13 B5 O7 B6 75.5(5) 6_566 . . . ?
O13 B8 O12 Mg2 36.9(5) . . . 6_565 ?
O13 B8 O12 B6 -155.1(4) . . . . ?
O13 B8 O14 Mg2 -139.6(4) . . . 2_556 ?
O13 B8 O14 B2 32.6(7) . . . 7_556 ?
O14 B2 O1 Mg1 -5.2(5) 7_556 . . . ?
O14 B2 O1 B1 -166.9(4) 7_556 . . . ?
O14 B2 O3 Cs1A -78.7(5) 7_556 . . 6_565 ?
O14 B2 O3 Cs1A 27.1(5) 7_556 . . 4_546 ?
O14 B2 O3 Cs1B -89.0(4) 7_556 . . 6_565 ?
O14 B2 O3 B3 145.4(4) 7_556 . . . ?
O14 B8 O12 Mg2 -134.4(4) . . . 6_565 ?
O14 B8 O12 B6 33.6(7) . . . . ?
O14 B8 O13 Mg1 37.1(5) . . . 7_556 ?
O14 B8 O13 B5 -160.7(4) . . . 6_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
