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

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

data_1_b
_audit_block_doi                 10.5517/ccdc.csd.cc2l3664
_database_code_depnum_ccdc_archive 'CCDC 2386355'
loop_
_audit_author_name
_audit_author_address
'Kong Xianghao'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          1223.15
_chemical_formula_moiety         ?
_chemical_formula_sum            K7.5Lu2.5B15O30
_chemical_formula_weight         4119.15

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'
F F 0.0171 0.0103 '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'
Lu Lu -0.4720 5.8584 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2 :H'
_space_group_name_Hall           'R 3 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   13.1559(6)
_cell_length_b                   13.1559(6)
_cell_length_c                   15.0194(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2251.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2105
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.44

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.038
_exptl_crystal_F_000             1905
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.327
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2807
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         25.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             951
_reflns_number_gt                907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0023P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         951
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0338
_refine_ls_wR_factor_gt          0.0328
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.333333 0.666667 0.666667 0.0104(3) Uani 0.502(3) 6 d S T P . .
Lu2 Lu 0.000000 0.000000 0.77831(2) 0.00781(11) Uani 1 3 d S T P . .
K1 K 0.333333 0.666667 0.666667 0.0104(3) Uani 0.498(3) 6 d S T P . .
K2 K 0.4869(3) 0.4869(3) 0.500000 0.0323(6) Uani 1 2 d S T P . .
K3 K 0.20573(18) 0.333333 0.333333 0.0262(5) Uani 1 2 d S T P . .
K4 K 0.000000 0.000000 0.500000 0.0236(6) Uani 1 6 d S T P . .
O1 O 0.2801(5) 0.5222(4) 0.5499(3) 0.0382(18) Uani 1 1 d . . . . .
O2 O 0.1041(4) 0.3674(4) 0.4951(3) 0.0285(12) Uani 1 1 d . . . . .
O3 O 0.1898(5) 0.3399(4) 0.6258(3) 0.0329(18) Uani 1 1 d . . . . .
O4 O 0.0020(4) 0.1863(4) 0.5794(3) 0.0203(10) Uani 1 1 d . . . . .
O5 O 0.1002(4) 0.1613(3) 0.7030(2) 0.0165(12) Uani 1 1 d . . . . .
B1 B 0.0942(6) 0.2254(6) 0.6374(4) 0.0137(19) Uani 1 1 d . . . . .
B2 B 0.1944(10) 0.4139(6) 0.5563(4) 0.0205(19) Uani 1 1 d . . . . .
B3 B 0.000000 0.2504(7) 0.500000 0.020(2) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.418(5) . ?
Lu1 O1 2.418(5) 12_556 ?
Lu1 O1 2.418(5) 3_565 ?
Lu1 O1 2.418(5) 2_665 ?
Lu1 O1 2.418(5) 11_566 ?
Lu1 O1 2.418(5) 10_456 ?
Lu1 Lu2 3.3296(4) 16_556 ?
Lu1 Lu2 3.3296(4) 13_554 ?
Lu2 O5 2.174(4) . ?
Lu2 O5 2.174(4) 2 ?
Lu2 O5 2.174(4) 3 ?
Lu2 O1 2.292(4) 7_445 ?
Lu2 O1 2.292(4) 8 ?
Lu2 O1 2.292(4) 9_455 ?
Lu2 K2 3.8904(2) 7_445 ?
Lu2 K2 3.8905(3) 8 ?
Lu2 K2 3.8905(3) 9_455 ?
Lu2 K4 4.1800(4) . ?
Lu2 K3 4.1831(4) 7_445 ?
K2 O5 2.771(4) 15_554 ?
K2 O5 2.771(4) 12_556 ?
K2 O2 2.859(6) 5_666 ?
K2 O2 2.859(6) 2_665 ?
K2 O1 3.073(6) . ?
K2 O1 3.073(6) 4_556 ?
K2 O3 3.119(5) 15_554 ?
K2 O3 3.119(5) 12_556 ?
K2 B1 3.216(6) 12_556 ?
K2 B1 3.216(6) 15_554 ?
K2 B3 3.456(10) 2_665 ?
K2 B2 3.506(12) 2_665 ?
K3 O4 2.770(5) 14_554 ?
K3 O4 2.770(5) 6_556 ?
K3 O5 2.873(4) 15_554 ?
K3 O5 2.873(4) 4_556 ?
K3 O2 2.914(5) 17 ?
K3 O2 2.914(5) . ?
K3 O3 3.224(6) 4_556 ?
K3 O3 3.224(6) 15_554 ?
K3 B1 3.312(7) 4_556 ?
K3 B1 3.312(8) 15_554 ?
K3 B3 3.4393(17) 14_554 ?
K3 B3 3.4393(17) . ?
K4 O4 2.714(4) . ?
K4 O4 2.714(4) 5_556 ?
K4 O4 2.714(4) 3 ?
K4 O4 2.714(4) 2 ?
K4 O4 2.714(4) 6_556 ?
K4 O4 2.714(4) 4_556 ?
K4 B3 3.294(10) 2 ?
K4 B3 3.294(10) 3 ?
K4 B3 3.294(10) . ?
K4 B1 3.303(6) . ?
K4 B1 3.303(6) 5_556 ?
K4 B1 3.303(6) 3 ?
O1 B2 1.306(9) . ?
O2 B2 1.379(10) . ?
O2 B3 1.464(7) . ?
O3 B2 1.408(8) . ?
O3 B1 1.410(8) . ?
O4 B1 1.368(8) . ?
O4 B3 1.469(7) . ?
O5 B1 1.323(7) . ?

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 Lu1 O1 100.2(2) . 12_556 ?
O1 Lu1 O1 73.20(16) . 3_565 ?
O1 Lu1 O1 168.1(3) 12_556 3_565 ?
O1 Lu1 O1 73.20(16) . 2_665 ?
O1 Lu1 O1 114.9(2) 12_556 2_665 ?
O1 Lu1 O1 73.20(16) 3_565 2_665 ?
O1 Lu1 O1 168.1(3) . 11_566 ?
O1 Lu1 O1 73.20(16) 12_556 11_566 ?
O1 Lu1 O1 114.9(2) 3_565 11_566 ?
O1 Lu1 O1 100.2(2) 2_665 11_566 ?
O1 Lu1 O1 114.9(2) . 10_456 ?
O1 Lu1 O1 73.20(16) 12_556 10_456 ?
O1 Lu1 O1 100.2(2) 3_565 10_456 ?
O1 Lu1 O1 168.1(3) 2_665 10_456 ?
O1 Lu1 O1 73.20(16) 11_566 10_456 ?
O1 Lu1 Lu2 136.49(10) . 16_556 ?
O1 Lu1 Lu2 43.51(10) 12_556 16_556 ?
O1 Lu1 Lu2 136.49(10) 3_565 16_556 ?
O1 Lu1 Lu2 136.49(10) 2_665 16_556 ?
O1 Lu1 Lu2 43.51(10) 11_566 16_556 ?
O1 Lu1 Lu2 43.51(10) 10_456 16_556 ?
O1 Lu1 Lu2 43.51(10) . 13_554 ?
O1 Lu1 Lu2 136.49(10) 12_556 13_554 ?
O1 Lu1 Lu2 43.51(10) 3_565 13_554 ?
O1 Lu1 Lu2 43.51(10) 2_665 13_554 ?
O1 Lu1 Lu2 136.49(10) 11_566 13_554 ?
O1 Lu1 Lu2 136.49(10) 10_456 13_554 ?
Lu2 Lu1 Lu2 180.0 16_556 13_554 ?
O5 Lu2 O5 95.37(14) . 2 ?
O5 Lu2 O5 95.37(14) . 3 ?
O5 Lu2 O5 95.37(14) 2 3 ?
O5 Lu2 O1 162.18(17) . 7_445 ?
O5 Lu2 O1 102.38(18) 2 7_445 ?
O5 Lu2 O1 84.69(18) 3 7_445 ?
O5 Lu2 O1 84.69(18) . 8 ?
O5 Lu2 O1 162.18(17) 2 8 ?
O5 Lu2 O1 102.38(18) 3 8 ?
O1 Lu2 O1 77.9(2) 7_445 8 ?
O5 Lu2 O1 102.37(18) . 9_455 ?
O5 Lu2 O1 84.69(18) 2 9_455 ?
O5 Lu2 O1 162.18(17) 3 9_455 ?
O1 Lu2 O1 77.9(2) 7_445 9_455 ?
O1 Lu2 O1 77.9(2) 8 9_455 ?
O5 Lu2 Lu1 121.37(10) . 7_445 ?
O5 Lu2 Lu1 121.37(10) 2 7_445 ?
O5 Lu2 Lu1 121.37(10) 3 7_445 ?
O1 Lu2 Lu1 46.56(13) 7_445 7_445 ?
O1 Lu2 Lu1 46.56(13) 8 7_445 ?
O1 Lu2 Lu1 46.56(13) 9_455 7_445 ?
O5 Lu2 K2 117.28(13) . 7_445 ?
O5 Lu2 K2 126.41(13) 2 7_445 ?
O5 Lu2 K2 43.94(10) 3 7_445 ?
O1 Lu2 K2 52.14(16) 7_445 7_445 ?
O1 Lu2 K2 68.02(16) 8 7_445 ?
O1 Lu2 K2 123.36(13) 9_455 7_445 ?
Lu1 Lu2 K2 77.735(4) 7_445 7_445 ?
O5 Lu2 K2 43.94(10) . 8 ?
O5 Lu2 K2 117.28(13) 2 8 ?
O5 Lu2 K2 126.41(13) 3 8 ?
O1 Lu2 K2 123.36(13) 7_445 8 ?
O1 Lu2 K2 52.14(16) 8 8 ?
O1 Lu2 K2 68.02(16) 9_455 8 ?
Lu1 Lu2 K2 77.735(5) 7_445 8 ?
K2 Lu2 K2 115.615(3) 7_445 8 ?
O5 Lu2 K2 126.41(13) . 9_455 ?
O5 Lu2 K2 43.94(10) 2 9_455 ?
O5 Lu2 K2 117.28(13) 3 9_455 ?
O1 Lu2 K2 68.02(16) 7_445 9_455 ?
O1 Lu2 K2 123.36(13) 8 9_455 ?
O1 Lu2 K2 52.14(16) 9_455 9_455 ?
Lu1 Lu2 K2 77.735(5) 7_445 9_455 ?
K2 Lu2 K2 115.615(3) 7_445 9_455 ?
K2 Lu2 K2 115.613(3) 8 9_455 ?
O5 Lu2 K4 58.63(10) . . ?
O5 Lu2 K4 58.63(10) 2 . ?
O5 Lu2 K4 58.63(10) 3 . ?
O1 Lu2 K4 133.44(13) 7_445 . ?
O1 Lu2 K4 133.44(13) 8 . ?
O1 Lu2 K4 133.44(13) 9_455 . ?
Lu1 Lu2 K4 180.0 7_445 . ?
K2 Lu2 K4 102.265(4) 7_445 . ?
K2 Lu2 K4 102.265(5) 8 . ?
K2 Lu2 K4 102.265(4) 9_455 . ?
O5 Lu2 K3 122.99(10) . 7_445 ?
O5 Lu2 K3 66.28(12) 2 7_445 ?
O5 Lu2 K3 39.81(12) 3 7_445 ?
O1 Lu2 K3 67.07(13) 7_445 7_445 ?
O1 Lu2 K3 128.14(15) 8 7_445 ?
O1 Lu2 K3 126.78(15) 9_455 7_445 ?
Lu1 Lu2 K3 113.630(4) 7_445 7_445 ?
K2 Lu2 K3 60.41(5) 7_445 7_445 ?
K2 Lu2 K3 165.01(4) 8 7_445 ?
K2 Lu2 K3 77.49(6) 9_455 7_445 ?
K4 Lu2 K3 66.370(4) . 7_445 ?
O5 K2 O5 176.5(2) 15_554 12_556 ?
O5 K2 O2 109.83(17) 15_554 5_666 ?
O5 K2 O2 73.54(14) 12_556 5_666 ?
O5 K2 O2 73.54(14) 15_554 2_665 ?
O5 K2 O2 109.83(17) 12_556 2_665 ?
O2 K2 O2 49.1(2) 5_666 2_665 ?
O5 K2 O1 61.74(12) 15_554 . ?
O5 K2 O1 116.80(13) 12_556 . ?
O2 K2 O1 134.42(15) 5_666 . ?
O2 K2 O1 88.17(13) 2_665 . ?
O5 K2 O1 116.80(13) 15_554 4_556 ?
O5 K2 O1 61.74(12) 12_556 4_556 ?
O2 K2 O1 88.17(13) 5_666 4_556 ?
O2 K2 O1 134.42(15) 2_665 4_556 ?
O1 K2 O1 136.9(2) . 4_556 ?
O5 K2 O3 46.38(11) 15_554 15_554 ?
O5 K2 O3 133.48(11) 12_556 15_554 ?
O2 K2 O3 92.38(15) 5_666 15_554 ?
O2 K2 O3 90.59(15) 2_665 15_554 ?
O1 K2 O3 104.77(13) . 15_554 ?
O1 K2 O3 73.98(12) 4_556 15_554 ?
O5 K2 O3 133.48(11) 15_554 12_556 ?
O5 K2 O3 46.38(11) 12_556 12_556 ?
O2 K2 O3 90.59(15) 5_666 12_556 ?
O2 K2 O3 92.38(15) 2_665 12_556 ?
O1 K2 O3 73.98(12) . 12_556 ?
O1 K2 O3 104.77(13) 4_556 12_556 ?
O3 K2 O3 176.7(2) 15_554 12_556 ?
O5 K2 B1 157.05(14) 15_554 12_556 ?
O5 K2 B1 24.09(14) 12_556 12_556 ?
O2 K2 B1 72.58(16) 5_666 12_556 ?
O2 K2 B1 93.72(17) 2_665 12_556 ?
O1 K2 B1 99.64(15) . 12_556 ?
O1 K2 B1 85.83(14) 4_556 12_556 ?
O3 K2 B1 155.33(15) 15_554 12_556 ?
O3 K2 B1 25.66(14) 12_556 12_556 ?
O5 K2 B1 24.09(14) 15_554 15_554 ?
O5 K2 B1 157.05(14) 12_556 15_554 ?
O2 K2 B1 93.72(17) 5_666 15_554 ?
O2 K2 B1 72.58(16) 2_665 15_554 ?
O1 K2 B1 85.83(14) . 15_554 ?
O1 K2 B1 99.64(15) 4_556 15_554 ?
O3 K2 B1 25.66(14) 15_554 15_554 ?
O3 K2 B1 155.33(15) 12_556 15_554 ?
B1 K2 B1 165.2(3) 12_556 15_554 ?
O5 K2 B3 91.76(12) 15_554 2_665 ?
O5 K2 B3 91.76(12) 12_556 2_665 ?
O2 K2 B3 24.55(10) 5_666 2_665 ?
O2 K2 B3 24.55(10) 2_665 2_665 ?
O1 K2 B3 111.54(10) . 2_665 ?
O1 K2 B3 111.54(10) 4_556 2_665 ?
O3 K2 B3 91.63(12) 15_554 2_665 ?
O3 K2 B3 91.63(12) 12_556 2_665 ?
B1 K2 B3 82.59(14) 12_556 2_665 ?
B1 K2 B3 82.59(14) 15_554 2_665 ?
O5 K2 B2 75.31(16) 15_554 2_665 ?
O5 K2 B2 107.39(17) 12_556 2_665 ?
O2 K2 B2 65.51(17) 5_666 2_665 ?
O2 K2 B2 22.18(14) 2_665 2_665 ?
O1 K2 B2 69.19(15) . 2_665 ?
O1 K2 B2 153.67(18) 4_556 2_665 ?
O3 K2 B2 106.09(16) 15_554 2_665 ?
O3 K2 B2 76.40(16) 12_556 2_665 ?
B1 K2 B2 85.76(18) 12_556 2_665 ?
B1 K2 B2 83.34(17) 15_554 2_665 ?
B3 K2 B2 42.53(12) 2_665 2_665 ?
O4 K3 O4 101.50(19) 14_554 6_556 ?
O4 K3 O5 74.46(12) 14_554 15_554 ?
O4 K3 O5 133.33(12) 6_556 15_554 ?
O4 K3 O5 133.33(12) 14_554 4_556 ?
O4 K3 O5 74.46(12) 6_556 4_556 ?
O5 K3 O5 141.40(18) 15_554 4_556 ?
O4 K3 O2 49.33(13) 14_554 17 ?
O4 K3 O2 88.49(14) 6_556 17 ?
O5 K3 O2 117.29(12) 15_554 17 ?
O5 K3 O2 84.02(12) 4_556 17 ?
O4 K3 O2 88.50(14) 14_554 . ?
O4 K3 O2 49.33(13) 6_556 . ?
O5 K3 O2 84.02(12) 15_554 . ?
O5 K3 O2 117.29(12) 4_556 . ?
O2 K3 O2 115.2(2) 17 . ?
O4 K3 O3 158.89(13) 14_554 4_556 ?
O4 K3 O3 97.51(12) 6_556 4_556 ?
O5 K3 O3 98.92(13) 15_554 4_556 ?
O5 K3 O3 44.71(12) 4_556 4_556 ?
O2 K3 O3 122.79(13) 17 4_556 ?
O2 K3 O3 111.05(13) . 4_556 ?
O4 K3 O3 97.51(12) 14_554 15_554 ?
O4 K3 O3 158.89(13) 6_556 15_554 ?
O5 K3 O3 44.71(12) 15_554 15_554 ?
O5 K3 O3 98.92(13) 4_556 15_554 ?
O2 K3 O3 111.04(13) 17 15_554 ?
O2 K3 O3 122.79(13) . 15_554 ?
O3 K3 O3 65.62(17) 4_556 15_554 ?
O4 K3 B1 156.48(14) 14_554 4_556 ?
O4 K3 B1 77.45(14) 6_556 4_556 ?
O5 K3 B1 123.54(16) 15_554 4_556 ?
O5 K3 B1 23.35(13) 4_556 4_556 ?
O2 K3 B1 107.30(14) 17 4_556 ?
O2 K3 B1 107.17(14) . 4_556 ?
O3 K3 B1 24.87(14) 4_556 4_556 ?
O3 K3 B1 88.73(15) 15_554 4_556 ?
O4 K3 B1 77.45(14) 14_554 15_554 ?
O4 K3 B1 156.49(14) 6_556 15_554 ?
O5 K3 B1 23.35(13) 15_554 15_554 ?
O5 K3 B1 123.54(16) 4_556 15_554 ?
O2 K3 B1 107.17(14) 17 15_554 ?
O2 K3 B1 107.30(14) . 15_554 ?
O3 K3 B1 88.73(15) 4_556 15_554 ?
O3 K3 B1 24.87(14) 15_554 15_554 ?
B1 K3 B1 112.9(2) 4_556 15_554 ?
O4 K3 B3 24.45(14) 14_554 14_554 ?
O4 K3 B3 96.62(18) 6_556 14_554 ?
O5 K3 B3 95.26(17) 15_554 14_554 ?
O5 K3 B3 108.88(14) 4_556 14_554 ?
O2 K3 B3 24.92(15) 17 14_554 ?
O2 K3 B3 103.51(12) . 14_554 ?
O3 K3 B3 143.71(9) 4_556 14_554 ?
O3 K3 B3 104.48(16) 15_554 14_554 ?
B1 K3 B3 132.07(15) 4_556 14_554 ?
B1 K3 B3 91.42(19) 15_554 14_554 ?
O4 K3 B3 96.62(18) 14_554 . ?
O4 K3 B3 24.45(14) 6_556 . ?
O5 K3 B3 108.88(14) 15_554 . ?
O5 K3 B3 95.26(17) 4_556 . ?
O2 K3 B3 103.51(12) 17 . ?
O2 K3 B3 24.92(15) . . ?
O3 K3 B3 104.48(16) 4_556 . ?
O3 K3 B3 143.72(9) 15_554 . ?
B1 K3 B3 91.42(19) 4_556 . ?
B1 K3 B3 132.07(15) 15_554 . ?
B3 K3 B3 102.2(2) 14_554 . ?
O4 K4 O4 127.56(18) . 5_556 ?
O4 K4 O4 102.13(11) . 3 ?
O4 K4 O4 125.70(18) 5_556 3 ?
O4 K4 O4 102.13(11) . 2 ?
O4 K4 O4 52.17(18) 5_556 2 ?
O4 K4 O4 102.13(11) 3 2 ?
O4 K4 O4 52.17(18) . 6_556 ?
O4 K4 O4 102.13(11) 5_556 6_556 ?
O4 K4 O4 127.56(18) 3 6_556 ?
O4 K4 O4 125.70(18) 2 6_556 ?
O4 K4 O4 125.70(19) . 4_556 ?
O4 K4 O4 102.13(11) 5_556 4_556 ?
O4 K4 O4 52.17(18) 3 4_556 ?
O4 K4 O4 127.56(18) 2 4_556 ?
O4 K4 O4 102.13(11) 6_556 4_556 ?
O4 K4 B3 117.15(9) . 2 ?
O4 K4 B3 26.08(9) 5_556 2 ?
O4 K4 B3 116.22(9) 3 2 ?
O4 K4 B3 26.08(9) 2 2 ?
O4 K4 B3 116.22(9) 6_556 2 ?
O4 K4 B3 117.15(9) 4_556 2 ?
O4 K4 B3 116.22(9) . 3 ?
O4 K4 B3 116.22(9) 5_556 3 ?
O4 K4 B3 26.08(9) 3 3 ?
O4 K4 B3 117.15(9) 2 3 ?
O4 K4 B3 117.15(9) 6_556 3 ?
O4 K4 B3 26.08(9) 4_556 3 ?
B3 K4 B3 120.000(1) 2 3 ?
O4 K4 B3 26.08(9) . . ?
O4 K4 B3 117.15(9) 5_556 . ?
O4 K4 B3 117.15(9) 3 . ?
O4 K4 B3 116.22(9) 2 . ?
O4 K4 B3 26.08(9) 6_556 . ?
O4 K4 B3 116.22(9) 4_556 . ?
B3 K4 B3 120.000(1) 2 . ?
B3 K4 B3 120.000(1) 3 . ?
O4 K4 B1 23.80(16) . . ?
O4 K4 B1 148.22(15) 5_556 . ?
O4 K4 B1 78.33(16) 3 . ?
O4 K4 B1 107.05(15) 2 . ?
O4 K4 B1 68.89(15) 6_556 . ?
O4 K4 B1 109.52(16) 4_556 . ?
B3 K4 B1 129.53(12) 2 . ?
B3 K4 B1 94.21(13) 3 . ?
B3 K4 B1 44.77(12) . . ?
O4 K4 B1 148.22(15) . 5_556 ?
O4 K4 B1 23.80(16) 5_556 5_556 ?
O4 K4 B1 109.52(15) 3 5_556 ?
O4 K4 B1 68.89(15) 2 5_556 ?
O4 K4 B1 107.05(15) 6_556 5_556 ?
O4 K4 B1 78.33(16) 4_556 5_556 ?
B3 K4 B1 44.77(12) 2 5_556 ?
B3 K4 B1 94.21(13) 3 5_556 ?
B3 K4 B1 129.53(12) . 5_556 ?
B1 K4 B1 171.6(3) . 5_556 ?
O4 K4 B1 107.05(15) . 3 ?
O4 K4 B1 109.52(16) 5_556 3 ?
O4 K4 B1 23.80(16) 3 3 ?
O4 K4 B1 78.33(16) 2 3 ?
O4 K4 B1 148.22(16) 6_556 3 ?
O4 K4 B1 68.89(15) 4_556 3 ?
B3 K4 B1 94.21(13) 2 3 ?
B3 K4 B1 44.77(12) 3 3 ?
B3 K4 B1 129.53(12) . 3 ?
B1 K4 B1 85.09(16) . 3 ?
B1 K4 B1 100.9(2) 5_556 3 ?
B2 O1 Lu2 134.0(5) . 13_554 ?
B2 O1 Lu1 123.9(5) . . ?
Lu2 O1 Lu1 89.93(16) 13_554 . ?
B2 O1 K2 101.5(6) . . ?
Lu2 O1 K2 91.78(18) 13_554 . ?
Lu1 O1 K2 111.4(2) . . ?
B2 O2 B3 125.3(5) . . ?
B2 O2 K2 106.3(5) . 3_565 ?
B3 O2 K2 101.2(4) . 3_565 ?
B2 O2 K3 105.3(5) . . ?
B3 O2 K3 98.0(3) . . ?
K2 O2 K3 122.33(16) 3_565 . ?
B2 O3 B1 122.5(5) . . ?
B2 O3 K2 138.3(4) . 8 ?
B1 O3 K2 81.0(3) . 8 ?
B2 O3 K3 133.3(6) . 8 ?
B1 O3 K3 81.0(4) . 8 ?
K2 O3 K3 79.79(12) 8 8 ?
B1 O4 B3 124.6(4) . . ?
B1 O4 K4 103.0(4) . . ?
B3 O4 K4 99.6(4) . . ?
B1 O4 K3 111.7(4) . 9_455 ?
B3 O4 K3 104.2(2) . 9_455 ?
K4 O4 K3 113.18(15) . 9_455 ?
B1 O5 Lu2 144.0(4) . . ?
B1 O5 K2 97.1(3) . 8 ?
Lu2 O5 K2 103.09(14) . 8 ?
B1 O5 K3 97.3(4) . 8 ?
Lu2 O5 K3 111.22(17) . 8 ?
K2 O5 K3 92.25(15) 8 8 ?
O5 B1 O4 123.9(6) . . ?
O5 B1 O3 117.9(6) . . ?
O4 B1 O3 118.2(5) . . ?
O5 B1 K2 58.8(3) . 8 ?
O4 B1 K2 142.8(4) . 8 ?
O3 B1 K2 73.3(3) . 8 ?
O5 B1 K4 90.5(3) . . ?
O4 B1 K4 53.2(3) . . ?
O3 B1 K4 128.0(4) . . ?
K2 B1 K4 149.3(2) 8 . ?
O5 B1 K3 59.4(3) . 8 ?
O4 B1 K3 138.9(4) . 8 ?
O3 B1 K3 74.1(4) . 8 ?
K2 B1 K3 77.11(16) 8 8 ?
K4 B1 K3 87.58(17) . 8 ?
O5 B1 K3 95.0(4) . 9_455 ?
O4 B1 K3 47.1(3) . 9_455 ?
O3 B1 K3 130.1(5) . 9_455 ?
K2 B1 K3 97.35(18) 8 9_455 ?
K4 B1 K3 84.31(15) . 9_455 ?
K3 B1 K3 153.1(2) 8 9_455 ?
O1 B2 O2 121.2(7) . . ?
O1 B2 O3 121.6(8) . . ?
O2 B2 O3 117.3(6) . . ?
O1 B2 K2 88.2(5) . 3_565 ?
O2 B2 K2 51.5(4) . 3_565 ?
O3 B2 K2 130.5(6) . 3_565 ?
O1 B2 K3 96.6(4) . . ?
O2 B2 K3 52.6(4) . . ?
O3 B2 K3 119.2(5) . . ?
K2 B2 K3 91.8(2) 3_565 . ?
O1 B2 K2 57.5(5) . . ?
O2 B2 K2 122.3(5) . . ?
O3 B2 K2 91.7(6) . . ?
K2 B2 K2 137.0(2) 3_565 . ?
K3 B2 K2 69.84(19) . . ?
O2 B3 O2 108.5(7) . 6_556 ?
O2 B3 O4 108.2(3) . 6_556 ?
O2 B3 O4 111.6(2) 6_556 6_556 ?
O2 B3 O4 111.6(2) . . ?
O2 B3 O4 108.2(3) 6_556 . ?
O4 B3 O4 108.7(7) 6_556 . ?
O2 B3 K4 125.7(4) . . ?
O2 B3 K4 125.7(4) 6_556 . ?
O4 B3 K4 54.3(3) 6_556 . ?
O4 B3 K4 54.3(3) . . ?
O2 B3 K3 57.0(2) . . ?
O2 B3 K3 129.3(3) 6_556 . ?
O4 B3 K3 51.31(18) 6_556 . ?
O4 B3 K3 122.4(3) . . ?
K4 B3 K3 85.63(16) . . ?
O2 B3 K3 129.3(3) . 9_455 ?
O2 B3 K3 57.0(2) 6_556 9_455 ?
O4 B3 K3 122.4(3) 6_556 9_455 ?
O4 B3 K3 51.31(18) . 9_455 ?
K4 B3 K3 85.63(16) . 9_455 ?
K3 B3 K3 171.3(3) . 9_455 ?
O2 B3 K2 54.3(4) . 3_565 ?
O2 B3 K2 54.3(4) 6_556 3_565 ?
O4 B3 K2 125.7(3) 6_556 3_565 ?
O4 B3 K2 125.7(3) . 3_565 ?
K4 B3 K2 180.0 . 3_565 ?
K3 B3 K2 94.37(16) . 3_565 ?
K3 B3 K2 94.37(16) 9_455 3_565 ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.164



