# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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 2483137'
loop_
_audit_author_name
_audit_author_address
'Haozhen Liu'
;Changji university
China
;
_audit_update_record             
;
2025-12-24 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-12-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B15 K7 Mg1 O30 Y2'
_chemical_formula_sum            'B15 K7 Mg O30 Y2'
_chemical_formula_weight         1117.98
_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
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Y Y -2.7962 3.5667 '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           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   13.2700(9)
_cell_length_b                   13.2700(9)
_cell_length_c                   14.494(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2210.3(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2248
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1046 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.7817.
The λ/2 correction factor is 0.00150.
;
_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    2.520
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4457
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                1042
_reflns_number_total             1115
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 416 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      0.922
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0460
_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
Y1 Y 1.000000 1.000000 0.71530(4) 0.00740(14) Uani 1 3 d S T P . .
Mg1 Mg 0.666667 0.333333 0.833333 0.0046(5) Uani 1 6 d S T P . .
K1 K 0.51031(12) 0.51031(12) 1.000000 0.0299(3) Uani 1 2 d S T P . .
K2 K 0.666667 0.79607(9) 0.833333 0.0194(3) Uani 1 2 d S T P . .
K3 K 1.000000 1.000000 1.000000 0.0211(4) Uani 1 6 d S T P . .
B1 B 0.8157(4) 0.5821(4) 0.9335(3) 0.0144(10) Uani 1 1 d . . . . .
B2 B 0.9059(4) 0.7726(3) 0.8582(3) 0.0108(10) Uani 1 1 d . . . . .
B3 B 1.000000 0.7481(4) 1.000000 0.0129(13) Uani 1 2 d S T P . .
O1 O 0.8951(2) 0.8390(2) 0.79438(18) 0.0131(6) Uani 1 1 d . . . . .
O2 O 0.8185(3) 0.6560(2) 0.86354(18) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.8959(2) 0.6317(2) 1.00387(17) 0.0153(6) Uani 1 1 d . . . . .
O4 O 0.7382(3) 0.47006(18) 0.93305(15) 0.0189(5) Uani 1 1 d . . . . .
O5 O 0.9975(2) 0.8126(2) 0.91835(17) 0.0130(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
Y1 Mg1 3.1206(7) 13_554 ?
Y1 K1 3.8975(3) 15_664 ?
Y1 K1 3.8974(3) 13_554 ?
Y1 K1 3.8975(3) 14_654 ?
Y1 K2 4.2243(4) 3_675 ?
Y1 K3 4.1263(8) . ?
Y1 O1 2.200(2) . ?
Y1 O1 2.200(2) 2_765 ?
Y1 O1 2.200(2) 3_675 ?
Y1 O4 2.297(2) 14_654 ?
Y1 O4 2.297(2) 13_554 ?
Y1 O4 2.297(2) 15_664 ?
Mg1 O4 2.135(2) 3_665 ?
Mg1 O4 2.135(2) 2_655 ?
Mg1 O4 2.135(2) 16_546 ?
Mg1 O4 2.135(2) 18_656 ?
Mg1 O4 2.135(2) 17_556 ?
Mg1 O4 2.135(2) . ?
K1 B1 3.379(4) 5_567 ?
K1 B1 3.379(4) 2_655 ?
K1 B2 3.058(4) 18_656 ?
K1 B2 3.058(4) 9_565 ?
K1 B3 3.430(6) 2_655 ?
K1 O1 2.717(3) 18_656 ?
K1 O1 2.717(3) 9_565 ?
K1 O2 2.856(3) 9_565 ?
K1 O2 2.856(3) 18_656 ?
K1 O3 2.840(3) 2_655 ?
K1 O3 2.840(3) 5_567 ?
K2 B2 3.361(4) . ?
K2 B2 3.361(4) 18_656 ?
K2 B3 3.3766(9) 3_675 ?
K2 B3 3.3766(9) 14_654 ?
K2 O1 2.848(2) 18_656 ?
K2 O1 2.848(2) . ?
K2 O2 3.385(4) . ?
K2 O2 3.385(4) 18_656 ?
K2 O3 2.855(3) 4_557 ?
K2 O3 2.855(3) 14_654 ?
K2 O5 2.739(3) 17_566 ?
K2 O5 2.739(3) 3_675 ?
K3 B2 3.335(4) 3_675 ?
K3 B2 3.335(4) 6_767 ?
K3 B2 3.335(4) 4_557 ?
K3 B2 3.335(4) 2_765 ?
K3 B2 3.335(4) . ?
K3 B2 3.335(4) 5_677 ?
K3 O5 2.739(3) 5_677 ?
K3 O5 2.739(3) 4_557 ?
K3 O5 2.739(3) 6_767 ?
K3 O5 2.739(3) . ?
K3 O5 2.739(3) 3_675 ?
K3 O5 2.739(3) 2_765 ?
B1 O2 1.397(5) . ?
B1 O3 1.381(5) . ?
B1 O4 1.319(5) . ?
B2 O1 1.334(5) . ?
B2 O2 1.396(4) . ?
B2 O5 1.369(5) . ?
B3 O3 1.471(4) . ?
B3 O3 1.471(4) 6_767 ?
B3 O5 1.470(4) 6_767 ?
B3 O5 1.470(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
Mg1 Y1 K1 79.581(8) 13_554 13_554 ?
Mg1 Y1 K1 79.578(8) 13_554 14_654 ?
Mg1 Y1 K1 79.578(8) 13_554 15_664 ?
Mg1 Y1 K2 113.890(7) 13_554 3_675 ?
Mg1 Y1 K3 180.0 13_554 . ?
K1 Y1 K1 116.804(5) 13_554 14_654 ?
K1 Y1 K1 116.802(5) 14_654 15_664 ?
K1 Y1 K1 116.804(5) 13_554 15_664 ?
K1 Y1 K2 163.83(2) 14_654 3_675 ?
K1 Y1 K2 75.93(3) 15_664 3_675 ?
K1 Y1 K2 60.16(3) 13_554 3_675 ?
K1 Y1 K3 100.421(8) 14_654 . ?
K1 Y1 K3 100.421(8) 15_664 . ?
K1 Y1 K3 100.421(8) 13_554 . ?
K3 Y1 K2 66.112(8) . 3_675 ?
O1 Y1 Mg1 121.39(7) . 13_554 ?
O1 Y1 Mg1 121.39(7) 3_675 13_554 ?
O1 Y1 Mg1 121.39(7) 2_765 13_554 ?
O1 Y1 K1 42.48(7) 2_765 15_664 ?
O1 Y1 K1 114.24(7) . 13_554 ?
O1 Y1 K1 42.48(7) . 14_654 ?
O1 Y1 K1 114.24(7) 3_675 15_664 ?
O1 Y1 K1 127.55(7) 2_765 13_554 ?
O1 Y1 K1 114.24(7) 2_765 14_654 ?
O1 Y1 K1 127.55(7) . 15_664 ?
O1 Y1 K1 127.55(7) 3_675 14_654 ?
O1 Y1 K1 42.48(7) 3_675 13_554 ?
O1 Y1 K2 38.36(6) 3_675 3_675 ?
O1 Y1 K2 67.48(6) 2_765 3_675 ?
O1 Y1 K2 122.31(7) . 3_675 ?
O1 Y1 K3 58.61(7) 3_675 . ?
O1 Y1 K3 58.61(7) . . ?
O1 Y1 K3 58.61(7) 2_765 . ?
O1 Y1 O1 95.34(9) . 3_675 ?
O1 Y1 O1 95.34(9) . 2_765 ?
O1 Y1 O1 95.34(9) 2_765 3_675 ?
O1 Y1 O4 90.99(10) . 14_654 ?
O1 Y1 O4 99.46(11) . 15_664 ?
O1 Y1 O4 163.28(9) 3_675 15_664 ?
O1 Y1 O4 99.46(11) 2_765 13_554 ?
O1 Y1 O4 90.99(10) 2_765 15_664 ?
O1 Y1 O4 163.28(9) . 13_554 ?
O1 Y1 O4 99.46(11) 3_675 14_654 ?
O1 Y1 O4 90.99(10) 3_675 13_554 ?
O1 Y1 O4 163.28(9) 2_765 14_654 ?
O4 Y1 Mg1 43.18(5) 13_554 13_554 ?
O4 Y1 Mg1 43.17(5) 15_664 13_554 ?
O4 Y1 Mg1 43.18(5) 14_654 13_554 ?
O4 Y1 K1 61.74(10) 13_554 13_554 ?
O4 Y1 K1 61.74(10) 15_664 15_664 ?
O4 Y1 K1 122.75(6) 13_554 14_654 ?
O4 Y1 K1 62.40(10) 13_554 15_664 ?
O4 Y1 K1 62.40(10) 14_654 13_554 ?
O4 Y1 K1 122.75(6) 14_654 15_664 ?
O4 Y1 K1 122.75(6) 15_664 13_554 ?
O4 Y1 K1 61.74(10) 14_654 14_654 ?
O4 Y1 K1 62.40(10) 15_664 14_654 ?
O4 Y1 K2 133.49(10) 15_664 3_675 ?
O4 Y1 K2 121.37(10) 14_654 3_675 ?
O4 Y1 K2 71.17(6) 13_554 3_675 ?
O4 Y1 K3 136.82(5) 14_654 . ?
O4 Y1 K3 136.82(5) 15_664 . ?
O4 Y1 K3 136.82(5) 13_554 . ?
O4 Y1 O4 72.68(9) 14_654 15_664 ?
O4 Y1 O4 72.68(9) 15_664 13_554 ?
O4 Y1 O4 72.68(9) 14_654 13_554 ?
Y1 Mg1 Y1 180.0 10_446 7_445 ?
O4 Mg1 Y1 47.40(6) 17_556 10_446 ?
O4 Mg1 Y1 47.40(6) . 7_445 ?
O4 Mg1 Y1 132.60(6) 17_556 7_445 ?
O4 Mg1 Y1 47.40(6) 2_655 7_445 ?
O4 Mg1 Y1 132.60(6) 18_656 7_445 ?
O4 Mg1 Y1 132.60(6) . 10_446 ?
O4 Mg1 Y1 132.60(6) 3_665 10_446 ?
O4 Mg1 Y1 132.60(6) 2_655 10_446 ?
O4 Mg1 Y1 47.40(6) 18_656 10_446 ?
O4 Mg1 Y1 47.40(6) 3_665 7_445 ?
O4 Mg1 Y1 47.40(6) 16_546 10_446 ?
O4 Mg1 Y1 132.60(6) 16_546 7_445 ?
O4 Mg1 O4 177.7(2) 16_546 2_655 ?
O4 Mg1 O4 79.21(9) 3_665 . ?
O4 Mg1 O4 79.21(9) 3_665 2_655 ?
O4 Mg1 O4 79.21(9) . 2_655 ?
O4 Mg1 O4 177.7(2) 17_556 . ?
O4 Mg1 O4 177.7(2) 3_665 18_656 ?
O4 Mg1 O4 79.21(9) 17_556 16_546 ?
O4 Mg1 O4 99.33(17) 3_665 17_556 ?
O4 Mg1 O4 102.29(17) 17_556 2_655 ?
O4 Mg1 O4 79.21(9) 18_656 17_556 ?
O4 Mg1 O4 99.34(17) 16_546 . ?
O4 Mg1 O4 102.29(17) 3_665 16_546 ?
O4 Mg1 O4 99.34(17) 18_656 2_655 ?
O4 Mg1 O4 79.21(9) 18_656 16_546 ?
O4 Mg1 O4 102.29(17) 18_656 . ?
B1 K1 Y1 53.84(7) 5_567 16_446 ?
B1 K1 Y1 122.62(8) 2_655 16_446 ?
B1 K1 B1 87.07(15) 2_655 5_567 ?
B1 K1 B3 43.54(7) 2_655 2_655 ?
B1 K1 B3 43.54(7) 5_567 2_655 ?
B2 K1 Y1 55.94(8) 18_656 16_446 ?
B2 K1 Y1 123.43(8) 9_565 16_446 ?
B2 K1 B1 84.03(11) 18_656 2_655 ?
B2 K1 B1 85.15(11) 9_565 2_655 ?
B2 K1 B1 84.03(11) 9_565 5_567 ?
B2 K1 B1 85.15(11) 18_656 5_567 ?
B2 K1 B2 165.06(17) 18_656 9_565 ?
B2 K1 B3 82.53(8) 9_565 2_655 ?
B2 K1 B3 82.53(8) 18_656 2_655 ?
B3 K1 Y1 87.99(2) 2_655 16_446 ?
O1 K1 Y1 33.16(5) 18_656 16_446 ?
O1 K1 Y1 147.35(5) 9_565 16_446 ?
O1 K1 B1 77.72(9) 9_565 2_655 ?
O1 K1 B1 108.19(9) 9_565 5_567 ?
O1 K1 B1 108.19(9) 18_656 2_655 ?
O1 K1 B1 77.72(9) 18_656 5_567 ?
O1 K1 B2 156.59(9) 18_656 9_565 ?
O1 K1 B2 156.59(9) 9_565 18_656 ?
O1 K1 B2 25.86(9) 9_565 9_565 ?
O1 K1 B2 25.86(9) 18_656 18_656 ?
O1 K1 B3 93.93(6) 9_565 2_655 ?
O1 K1 B3 93.93(6) 18_656 2_655 ?
O1 K1 O1 172.14(13) 9_565 18_656 ?
O1 K1 O2 130.51(7) 9_565 18_656 ?
O1 K1 O2 130.51(7) 18_656 9_565 ?
O1 K1 O2 49.53(7) 18_656 18_656 ?
O1 K1 O2 49.53(7) 9_565 9_565 ?
O1 K1 O3 112.49(9) 9_565 5_567 ?
O1 K1 O3 112.49(9) 18_656 2_655 ?
O1 K1 O3 75.04(7) 18_656 5_567 ?
O1 K1 O3 75.04(7) 9_565 2_655 ?
O2 K1 Y1 82.04(5) 18_656 16_446 ?
O2 K1 Y1 97.95(5) 9_565 16_446 ?
O2 K1 B1 108.02(11) 18_656 5_567 ?
O2 K1 B1 71.64(10) 9_565 5_567 ?
O2 K1 B1 108.02(11) 9_565 2_655 ?
O2 K1 B1 71.64(10) 18_656 2_655 ?
O2 K1 B2 27.04(9) 18_656 18_656 ?
O2 K1 B2 152.83(9) 9_565 18_656 ?
O2 K1 B2 27.04(9) 9_565 9_565 ?
O2 K1 B2 152.83(9) 18_656 9_565 ?
O2 K1 B3 89.77(9) 18_656 2_655 ?
O2 K1 B3 89.77(9) 9_565 2_655 ?
O2 K1 O2 179.5(2) 18_656 9_565 ?
O3 K1 Y1 112.68(6) 2_655 16_446 ?
O3 K1 Y1 63.30(5) 5_567 16_446 ?
O3 K1 B1 66.48(9) 2_655 5_567 ?
O3 K1 B1 23.69(9) 2_655 2_655 ?
O3 K1 B1 66.48(9) 5_567 2_655 ?
O3 K1 B1 23.69(9) 5_567 5_567 ?
O3 K1 B2 72.34(9) 5_567 18_656 ?
O3 K1 B2 72.34(9) 2_655 9_565 ?
O3 K1 B2 93.88(9) 5_567 9_565 ?
O3 K1 B2 93.88(9) 2_655 18_656 ?
O3 K1 B3 24.93(5) 5_567 2_655 ?
O3 K1 B3 24.93(5) 2_655 2_655 ?
O3 K1 O2 89.89(10) 2_655 18_656 ?
O3 K1 O2 89.70(10) 2_655 9_565 ?
O3 K1 O2 89.70(10) 5_567 18_656 ?
O3 K1 O2 89.89(10) 5_567 9_565 ?
O3 K1 O3 49.87(10) 5_567 2_655 ?
B2 K2 B2 111.18(14) . 18_656 ?
B2 K2 B3 131.77(10) 18_656 3_675 ?
B2 K2 B3 93.37(12) . 3_675 ?
B2 K2 B3 131.76(10) . 14_654 ?
B2 K2 B3 93.37(12) 18_656 14_654 ?
B2 K2 O2 87.54(9) . 18_656 ?
B2 K2 O2 87.54(9) 18_656 . ?
B2 K2 O2 23.89(8) 18_656 18_656 ?
B2 K2 O2 23.89(8) . . ?
B3 K2 B3 100.22(12) 14_654 3_675 ?
B3 K2 O2 141.14(5) 14_654 . ?
B3 K2 O2 107.92(10) 14_654 18_656 ?
B3 K2 O2 141.15(5) 3_675 18_656 ?
B3 K2 O2 107.92(10) 3_675 . ?
O1 K2 B2 22.96(9) . . ?
O1 K2 B2 123.03(9) . 18_656 ?
O1 K2 B2 22.96(9) 18_656 18_656 ?
O1 K2 B2 123.03(9) 18_656 . ?
O1 K2 B3 95.70(11) . 3_675 ?
O1 K2 B3 109.09(9) 18_656 3_675 ?
O1 K2 B3 109.08(9) . 14_654 ?
O1 K2 B3 95.70(11) 18_656 14_654 ?
O1 K2 O1 141.17(11) . 18_656 ?
O1 K2 O2 43.00(7) . . ?
O1 K2 O2 99.69(8) 18_656 . ?
O1 K2 O2 99.69(8) . 18_656 ?
O1 K2 O2 43.00(7) 18_656 18_656 ?
O1 K2 O3 83.56(7) 18_656 4_557 ?
O1 K2 O3 83.55(7) . 14_654 ?
O1 K2 O3 118.34(7) . 4_557 ?
O1 K2 O3 118.34(7) 18_656 14_654 ?
O2 K2 O2 64.23(9) . 18_656 ?
O3 K2 B2 109.53(9) 14_654 18_656 ?
O3 K2 B2 106.37(9) 14_654 . ?
O3 K2 B2 109.53(9) 4_557 . ?
O3 K2 B2 106.37(9) 4_557 18_656 ?
O3 K2 B3 101.69(6) 14_654 3_675 ?
O3 K2 B3 25.59(9) 14_654 14_654 ?
O3 K2 B3 25.59(9) 4_557 3_675 ?
O3 K2 B3 101.69(6) 4_557 14_654 ?
O3 K2 O2 119.75(8) 4_557 18_656 ?
O3 K2 O2 119.75(8) 14_654 . ?
O3 K2 O2 115.30(7) 14_654 18_656 ?
O3 K2 O2 115.30(7) 4_557 . ?
O3 K2 O3 113.92(11) 14_654 4_557 ?
O5 K2 B2 78.71(8) 17_566 18_656 ?
O5 K2 B2 156.84(9) 17_566 . ?
O5 K2 B2 78.71(8) 3_675 . ?
O5 K2 B2 156.85(9) 3_675 18_656 ?
O5 K2 B3 94.80(11) 17_566 3_675 ?
O5 K2 B3 25.16(8) 17_566 14_654 ?
O5 K2 B3 25.16(8) 3_675 3_675 ?
O5 K2 B3 94.80(11) 3_675 14_654 ?
O5 K2 O1 74.22(7) 17_566 18_656 ?
O5 K2 O1 134.24(7) 17_566 . ?
O5 K2 O1 74.21(7) 3_675 . ?
O5 K2 O1 134.24(7) 3_675 18_656 ?
O5 K2 O2 99.39(7) 3_675 . ?
O5 K2 O2 157.16(7) 3_675 18_656 ?
O5 K2 O2 157.16(7) 17_566 . ?
O5 K2 O2 99.39(7) 17_566 18_656 ?
O5 K2 O3 86.28(8) 3_675 14_654 ?
O5 K2 O3 50.70(7) 3_675 4_557 ?
O5 K2 O3 50.70(7) 17_566 14_654 ?
O5 K2 O3 86.28(8) 17_566 4_557 ?
O5 K2 O5 100.36(11) 17_566 3_675 ?
B2 K3 B2 100.46(14) . 4_557 ?
B2 K3 B2 171.03(14) 3_675 6_767 ?
B2 K3 B2 88.25(15) 5_677 2_765 ?
B2 K3 B2 88.25(14) 3_675 4_557 ?
B2 K3 B2 86.02(11) . 3_675 ?
B2 K3 B2 86.02(11) . 2_765 ?
B2 K3 B2 100.46(14) 5_677 3_675 ?
B2 K3 B2 86.02(11) 3_675 2_765 ?
B2 K3 B2 100.46(14) 6_767 2_765 ?
B2 K3 B2 86.02(11) 5_677 6_767 ?
B2 K3 B2 88.25(14) . 6_767 ?
B2 K3 B2 86.02(11) 5_677 4_557 ?
B2 K3 B2 86.02(11) 6_767 4_557 ?
B2 K3 B2 171.03(14) . 5_677 ?
B2 K3 B2 171.03(14) 2_765 4_557 ?
O5 K3 B2 79.19(9) 2_765 3_675 ?
O5 K3 B2 107.82(9) . 3_675 ?
O5 K3 B2 107.82(9) 5_677 4_557 ?
O5 K3 B2 147.97(9) 6_767 3_675 ?
O5 K3 B2 147.97(9) . 5_677 ?
O5 K3 B2 67.80(9) 4_557 3_675 ?
O5 K3 B2 79.19(9) 6_767 4_557 ?
O5 K3 B2 79.19(9) 3_675 . ?
O5 K3 B2 109.18(9) 6_767 2_765 ?
O5 K3 B2 107.82(9) 2_765 . ?
O5 K3 B2 67.80(9) 2_765 5_677 ?
O5 K3 B2 79.19(9) 5_677 6_767 ?
O5 K3 B2 67.80(9) 3_675 4_557 ?
O5 K3 B2 67.80(9) . 6_767 ?
O5 K3 B2 23.53(9) . . ?
O5 K3 B2 147.97(9) 3_675 6_767 ?
O5 K3 B2 23.52(9) 2_765 2_765 ?
O5 K3 B2 109.18(9) 2_765 6_767 ?
O5 K3 B2 147.97(9) 4_557 2_765 ?
O5 K3 B2 23.52(9) 6_767 6_767 ?
O5 K3 B2 109.18(9) 3_675 5_677 ?
O5 K3 B2 107.82(9) 4_557 6_767 ?
O5 K3 B2 147.97(9) 5_677 . ?
O5 K3 B2 67.80(9) 6_767 . ?
O5 K3 B2 109.18(9) . 4_557 ?
O5 K3 B2 109.18(9) 4_557 . ?
O5 K3 B2 79.19(9) 4_557 5_677 ?
O5 K3 B2 23.52(9) 5_677 5_677 ?
O5 K3 B2 23.52(9) 4_557 4_557 ?
O5 K3 B2 67.80(9) 5_677 2_765 ?
O5 K3 B2 109.18(9) 5_677 3_675 ?
O5 K3 B2 79.19(9) . 2_765 ?
O5 K3 B2 23.52(9) 3_675 3_675 ?
O5 K3 B2 107.82(9) 3_675 2_765 ?
O5 K3 B2 107.82(9) 6_767 5_677 ?
O5 K3 B2 147.97(9) 2_765 4_557 ?
O5 K3 O5 51.21(10) 5_677 2_765 ?
O5 K3 O5 125.24(11) . 4_557 ?
O5 K3 O5 127.54(10) 5_677 . ?
O5 K3 O5 102.71(6) . 2_765 ?
O5 K3 O5 127.54(10) 2_765 4_557 ?
O5 K3 O5 102.71(6) 3_675 2_765 ?
O5 K3 O5 102.71(6) . 3_675 ?
O5 K3 O5 102.71(6) 5_677 6_767 ?
O5 K3 O5 51.21(10) 3_675 4_557 ?
O5 K3 O5 51.21(10) . 6_767 ?
O5 K3 O5 102.71(6) 6_767 4_557 ?
O5 K3 O5 127.54(11) 3_675 6_767 ?
O5 K3 O5 125.24(10) 5_677 3_675 ?
O5 K3 O5 125.24(10) 2_765 6_767 ?
O5 K3 O5 102.71(6) 5_677 4_557 ?
O2 B1 K1 133.7(3) . 3_665 ?
O3 B1 K1 55.73(19) . 3_665 ?
O3 B1 O2 117.2(3) . . ?
O4 B1 K1 83.7(3) . 3_665 ?
O4 B1 O2 121.3(4) . . ?
O4 B1 O3 121.4(4) . . ?
K1 B2 K2 78.79(10) 14_654 . ?
K1 B2 K2 99.02(12) 14_654 2_765 ?
K1 B2 K3 149.46(14) 14_654 . ?
K2 B2 K2 153.65(13) . 2_765 ?
K3 B2 K2 83.42(9) . 2_765 ?
K3 B2 K2 85.74(9) . . ?
O1 B2 K1 62.7(2) . 14_654 ?
O1 B2 K2 56.35(19) . . ?
O1 B2 K2 99.0(2) . 2_765 ?
O1 B2 K3 86.8(2) . . ?
O1 B2 O2 117.8(3) . . ?
O1 B2 O5 123.6(3) . . ?
O2 B2 K1 68.42(19) . 14_654 ?
O2 B2 K2 79.0(2) . . ?
O2 B2 K2 125.0(3) . 2_765 ?
O2 B2 K3 134.1(3) . . ?
O5 B2 K1 143.3(3) . 14_654 ?
O5 B2 K2 45.90(18) . 2_765 ?
O5 B2 K2 136.8(3) . . ?
O5 B2 K3 53.03(18) . . ?
O5 B2 O2 118.7(3) . . ?
K2 B3 K1 94.62(10) 2_765 3_665 ?
K2 B3 K1 94.62(10) 9_565 3_665 ?
K2 B3 K2 170.8(2) 9_565 2_765 ?
K3 B3 K1 180.0 . 3_665 ?
K3 B3 K2 85.38(10) . 9_565 ?
K3 B3 K2 85.38(10) . 2_765 ?
O3 B3 K1 54.5(2) . 3_665 ?
O3 B3 K1 54.5(2) 6_767 3_665 ?
O3 B3 K2 56.98(11) . 9_565 ?
O3 B3 K2 129.68(19) 6_767 9_565 ?
O3 B3 K2 129.68(19) . 2_765 ?
O3 B3 K2 56.98(11) 6_767 2_765 ?
O3 B3 K3 125.5(2) 6_767 . ?
O3 B3 K3 125.5(2) . . ?
O3 B3 O3 109.0(4) 6_767 . ?
O5 B3 K1 126.4(2) 6_767 3_665 ?
O5 B3 K1 126.4(2) . 3_665 ?
O5 B3 K2 121.0(2) . 9_565 ?
O5 B3 K2 52.39(10) 6_767 9_565 ?
O5 B3 K2 52.39(10) . 2_765 ?
O5 B3 K2 121.0(2) 6_767 2_765 ?
O5 B3 K3 53.6(2) . . ?
O5 B3 K3 53.6(2) 6_767 . ?
O5 B3 O3 111.06(14) 6_767 6_767 ?
O5 B3 O3 109.23(14) 6_767 . ?
O5 B3 O3 111.06(14) . . ?
O5 B3 O3 109.23(14) . 6_767 ?
O5 B3 O5 107.3(4) 6_767 . ?
Y1 O1 K1 104.36(10) . 14_654 ?
Y1 O1 K2 112.99(9) . . ?
K1 O1 K2 94.30(8) 14_654 . ?
B2 O1 Y1 141.1(2) . . ?
B2 O1 K1 91.5(2) . 14_654 ?
B2 O1 K2 100.7(2) . . ?
K1 O2 K2 81.19(8) 14_654 . ?
B1 O2 K1 138.8(3) . 14_654 ?
B1 O2 K2 131.6(3) . . ?
B2 O2 K1 84.5(2) . 14_654 ?
B2 O2 K2 77.1(2) . . ?
B2 O2 B1 122.2(3) . . ?
K1 O3 K2 122.90(9) 3_665 9_565 ?
B1 O3 K1 100.6(2) . 3_665 ?
B1 O3 K2 112.2(2) . 9_565 ?
B1 O3 B3 124.6(3) . . ?
B3 O3 K1 100.6(2) . 3_665 ?
B3 O3 K2 97.43(16) . 9_565 ?
Mg1 O4 Y1 89.42(8) . 7_445 ?
B1 O4 Y1 132.0(2) . 7_445 ?
B1 O4 Mg1 136.5(3) . . ?
K3 O5 K2 112.51(9) . 2_765 ?
B2 O5 K2 113.1(2) . 2_765 ?
B2 O5 K3 103.4(2) . . ?
B2 O5 B3 124.1(3) . . ?
B3 O5 K2 102.45(15) . 2_765 ?
B3 O5 K3 100.8(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
K1 B1 O2 K1 62.8(5) 3_665 . . 14_654 ?
K1 B1 O2 K2 -162.44(16) 3_665 . . . ?
K1 B1 O2 B2 -60.4(6) 3_665 . . . ?
K1 B1 O3 K2 -132.32(18) 3_665 . . 9_565 ?
K1 B1 O3 B3 110.8(4) 3_665 . . . ?
K1 B1 O4 Y1 63.3(3) 3_665 . . 7_445 ?
K1 B1 O4 Mg1 -95.0(4) 3_665 . . . ?
K1 B2 O1 Y1 -115.3(4) 14_654 . . . ?
K1 B2 O1 K2 94.66(11) 14_654 . . . ?
K1 B2 O2 K2 -82.19(8) 14_654 . . . ?
K1 B2 O2 B1 146.4(5) 14_654 . . . ?
K1 B2 O5 K2 20.6(5) 14_654 . . 2_765 ?
K1 B2 O5 K3 142.6(3) 14_654 . . . ?
K1 B2 O5 B3 -104.2(5) 14_654 . . . ?
K1 B3 O3 K2 125.56(12) 3_665 . . 9_565 ?
K1 B3 O3 B1 -110.8(3) 3_665 . . . ?
K1 B3 O5 K2 -63.83(13) 3_665 . . 2_765 ?
K1 B3 O5 K3 180.000(1) 3_665 . . . ?
K1 B3 O5 B2 65.5(3) 3_665 . . . ?
K2 B2 O1 Y1 -19.7(4) 2_765 . . . ?
K2 B2 O1 Y1 150.1(4) . . . . ?
K2 B2 O1 K1 95.54(11) 2_765 . . 14_654 ?
K2 B2 O1 K1 -94.66(11) . . . 14_654 ?
K2 B2 O1 K2 -169.80(8) 2_765 . . . ?
K2 B2 O2 K1 82.19(8) . . . 14_654 ?
K2 B2 O2 K1 -85.9(2) 2_765 . . 14_654 ?
K2 B2 O2 K2 -168.1(3) 2_765 . . . ?
K2 B2 O2 B1 60.5(5) 2_765 . . . ?
K2 B2 O2 B1 -131.4(4) . . . . ?
K2 B2 O5 K2 -142.3(2) . . . 2_765 ?
K2 B2 O5 K3 121.99(19) 2_765 . . . ?
K2 B2 O5 K3 -20.3(4) . . . . ?
K2 B2 O5 B3 92.9(4) . . . . ?
K2 B2 O5 B3 -124.8(4) 2_765 . . . ?
K2 B3 O3 K1 62.4(3) 2_765 . . 3_665 ?
K2 B3 O3 K1 -125.56(12) 9_565 . . 3_665 ?
K2 B3 O3 K2 -172.0(2) 2_765 . . 9_565 ?
K2 B3 O3 B1 -48.4(5) 2_765 . . . ?
K2 B3 O3 B1 123.6(4) 9_565 . . . ?
K2 B3 O5 K2 172.20(14) 9_565 . . 2_765 ?
K2 B3 O5 K3 56.0(2) 9_565 . . . ?
K2 B3 O5 K3 -116.17(13) 2_765 . . . ?
K2 B3 O5 B2 129.3(4) 2_765 . . . ?
K2 B3 O5 B2 -58.5(4) 9_565 . . . ?
K3 B2 O1 Y1 63.1(4) . . . . ?
K3 B2 O1 K1 178.35(9) . . . 14_654 ?
K3 B2 O1 K2 -86.99(10) . . . . ?
K3 B2 O2 K1 155.1(3) . . . 14_654 ?
K3 B2 O2 K2 72.9(3) . . . . ?
K3 B2 O2 B1 -58.6(6) . . . . ?
K3 B2 O5 K2 -121.99(19) . . . 2_765 ?
K3 B2 O5 B3 113.2(4) . . . . ?
K3 B3 O3 K1 180.0 . . . 3_665 ?
K3 B3 O3 K2 -54.44(12) . . . 9_565 ?
K3 B3 O3 B1 69.2(3) . . . . ?
K3 B3 O5 K2 116.17(13) . . . 2_765 ?
K3 B3 O5 B2 -114.5(3) . . . . ?
O1 B2 O2 K1 40.0(3) . . . 14_654 ?
O1 B2 O2 K2 -42.2(3) . . . . ?
O1 B2 O2 B1 -173.7(4) . . . . ?
O1 B2 O5 K2 -67.6(4) . . . 2_765 ?
O1 B2 O5 K3 54.4(4) . . . . ?
O1 B2 O5 B3 167.6(3) . . . . ?
O2 B1 O3 K1 -126.2(4) . . . 3_665 ?
O2 B1 O3 K2 101.5(4) . . . 9_565 ?
O2 B1 O3 B3 -15.3(6) . . . . ?
O2 B1 O4 Y1 -158.4(3) . . . 7_445 ?
O2 B1 O4 Mg1 43.3(7) . . . . ?
O2 B2 O1 Y1 -157.5(3) . . . . ?
O2 B2 O1 K1 -42.2(4) . . . 14_654 ?
O2 B2 O1 K2 52.4(4) . . . . ?
O2 B2 O5 K2 112.4(3) . . . 2_765 ?
O2 B2 O5 K3 -125.6(3) . . . . ?
O2 B2 O5 B3 -12.4(6) . . . . ?
O3 B1 O2 K1 130.2(3) . . . 14_654 ?
O3 B1 O2 K2 -95.0(4) . . . . ?
O3 B1 O2 B2 7.0(6) . . . . ?
O3 B1 O4 Y1 20.3(6) . . . 7_445 ?
O3 B1 O4 Mg1 -138.0(4) . . . . ?
O3 B3 O3 K1 -0.001(0) 6_767 . . 3_665 ?
O3 B3 O3 K2 125.56(12) 6_767 . . 9_565 ?
O3 B3 O3 B1 -110.8(3) 6_767 . . . ?
O3 B3 O5 K2 -4.3(3) 6_767 . . 2_765 ?
O3 B3 O5 K2 -124.5(2) . . . 2_765 ?
O3 B3 O5 K3 119.3(3) . . . . ?
O3 B3 O5 K3 -120.5(3) 6_767 . . . ?
O3 B3 O5 B2 125.1(3) 6_767 . . . ?
O3 B3 O5 B2 4.8(5) . . . . ?
O4 B1 O2 K1 -51.0(7) . . . 14_654 ?
O4 B1 O2 K2 83.8(5) . . . . ?
O4 B1 O2 B2 -174.2(4) . . . . ?
O4 B1 O3 K1 55.0(4) . . . 3_665 ?
O4 B1 O3 K2 -77.3(4) . . . 9_565 ?
O4 B1 O3 B3 165.9(4) . . . . ?
O5 B2 O1 Y1 22.5(6) . . . . ?
O5 B2 O1 K1 137.8(4) . . . 14_654 ?
O5 B2 O1 K2 -127.6(3) . . . . ?
O5 B2 O2 K1 -140.1(3) . . . 14_654 ?
O5 B2 O2 K2 137.7(4) . . . . ?
O5 B2 O2 B1 6.3(6) . . . . ?
O5 B3 O3 K1 120.4(3) . . . 3_665 ?
O5 B3 O3 K1 -121.5(3) 6_767 . . 3_665 ?
O5 B3 O3 K2 -114.1(2) . . . 9_565 ?
O5 B3 O3 K2 4.0(3) 6_767 . . 9_565 ?
O5 B3 O3 B1 127.7(3) 6_767 . . . ?
O5 B3 O3 B1 9.6(5) . . . . ?
O5 B3 O5 K2 116.17(13) 6_767 . . 2_765 ?
O5 B3 O5 K3 -0.001(2) 6_767 . . . ?
O5 B3 O5 B2 -114.5(3) 6_767 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
