# 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. 
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data_a6_sx_pl
_database_code_depnum_ccdc_archive 'CCDC 2261770'
loop_
_audit_author_name
_audit_author_address
'Juhe Liu'
;Technical Institute of Physics and Chemistry,CAS
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B15 K7 Lu2 O30 Pb1'
_chemical_formula_sum            'B15 K7 Lu2 O30 Pb'
_chemical_formula_weight         1472.98
_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'
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'
Pb Pb -3.3944 10.1111 '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, -x+y, -z'
'x-y, -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+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -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+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   13.0893(3)
_cell_length_b                   13.0893(3)
_cell_length_c                   15.2379(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2260.94(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.153
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.7453.
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    3.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13236
_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         27.550
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1057
_reflns_number_total             1167
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.00026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.170
_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)+17.7640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Lu1 Lu -0.6667 -0.3333 0.44006(3) 0.01189(17) Uani 1 3 d S T P . .
Pb1 Pb -1.0000 0.0000 0.0000 0.0232(2) Uani 1 6 d S T P . .
O1 O -0.5643(5) -0.1696(5) 0.3669(4) 0.0207(16) Uani 1 1 d . . . . .
O2 O -0.4733(6) 0.0076(6) 0.2888(5) 0.037(2) Uani 1 1 d . . . . .
O3 O -0.5623(6) 0.0354(5) 0.1616(4) 0.0237(14) Uani 1 1 d . . . . .
O4 O -0.9553(6) -0.0987(6) 0.1228(5) 0.0321(18) Uani 1 1 d . . . . .
O5 O -0.6700(5) -0.1493(6) 0.0888(4) 0.0205(13) Uani 1 1 d . . . . .
B1 B -0.6667 -0.0811(12) 0.1667 0.022(3) Uani 1 2 d S T P . .
B2 B -0.5695(10) -0.1058(8) 0.3010(6) 0.019(3) Uani 1 1 d . . . . .
B3 B -0.4707(14) 0.0801(8) 0.2191(7) 0.023(3) Uani 1 1 d . . . . .
K1 K -0.6667 -0.3333 0.1667 0.0268(9) Uani 1 6 d S T P . .
K2 K -1.0000 -0.4625(3) 0.0000 0.0281(7) Uani 1 2 d S T P . .
K3 K -1.1532(3) -0.3333 0.1667 0.0280(8) 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 Pb1 3.4529(5) 13_545 ?
Lu1 O1 2.182(6) . ?
Lu1 O1 2.182(6) 2_455 ?
Lu1 O1 2.182(6) 3_445 ?
Lu1 O4 2.296(7) 18_545 ?
Lu1 O4 2.295(7) 16_455 ?
Lu1 O4 2.296(7) 17_335 ?
Lu1 K2 4.1428(4) 8_355 ?
Lu1 K2 4.1428(4) 9_335 ?
Lu1 K3 3.8914(2) 7 ?
Lu1 K3 3.8914(2) 8_355 ?
Lu1 K3 3.8914(2) 9_335 ?
Pb1 Lu1 3.4529(5) 7_454 ?
Pb1 Lu1 3.4529(5) 16_455 ?
Pb1 O4 2.503(7) . ?
Pb1 O4 2.503(7) 3_345 ?
Pb1 O4 2.503(7) 5_345 ?
Pb1 O4 2.503(7) 2_465 ?
Pb1 O4 2.503(7) 4_465 ?
Pb1 O4 2.503(7) 6 ?
O1 B2 1.329(12) . ?
O1 K2 2.843(6) 7 ?
O1 K3 2.797(6) 7 ?
O2 B2 1.399(12) . ?
O2 B3 1.413(12) . ?
O2 K2 3.211(8) 7 ?
O2 K3 3.222(7) 7 ?
O3 B1 1.454(11) . ?
O3 B3 1.358(15) . ?
O3 K2 2.931(7) 3_445 ?
O3 K3 2.837(8) 2_465 ?
O4 Lu1 2.295(7) 16_455 ?
O4 B3 1.346(13) 11_345 ?
O4 K3 2.939(7) . ?
O5 B1 1.473(11) . ?
O5 B2 1.370(12) 11_345 ?
O5 K1 2.705(6) . ?
O5 K2 2.778(6) 3_445 ?
B1 O3 1.454(11) 11_345 ?
B1 O5 1.473(11) 11_345 ?
B1 K1 3.302(15) . ?
B1 K2 3.447(2) 3_445 ?
B1 K2 3.447(2) 8_355 ?
B1 K3 3.420(16) 2_465 ?
B2 O5 1.370(12) 11_345 ?
B2 K1 3.300(9) . ?
B2 K2 3.293(12) 7 ?
B2 K2 3.517(12) 8_355 ?
B2 K3 3.285(9) 7 ?
B3 O4 1.346(13) 11_345 ?
B3 K2 3.517(10) 3_445 ?
B3 K3 3.506(16) 2_465 ?
B3 K3 3.519(17) 3_445 ?
K1 O5 2.705(6) 3_445 ?
K1 O5 2.705(6) 2_455 ?
K1 O5 2.705(6) 12_445 ?
K1 O5 2.705(6) 10_455 ?
K1 O5 2.706(6) 11_345 ?
K1 B2 3.300(9) 2_455 ?
K1 B2 3.300(9) 12_445 ?
K1 B2 3.300(9) 3_445 ?
K1 B2 3.300(9) 11_345 ?
K1 B2 3.300(9) 10_455 ?
K2 O1 2.843(6) 11_345 ?
K2 O1 2.843(6) 13_444 ?
K2 O2 3.211(8) 13_444 ?
K2 O2 3.211(8) 11_345 ?
K2 O3 2.931(7) 4_455 ?
K2 O3 2.931(7) 2_455 ?
K2 O5 2.778(6) 4_455 ?
K2 O5 2.778(6) 2_455 ?
K2 B1 3.447(2) 2_455 ?
K2 B1 3.447(2) 15_334 ?
K2 B2 3.293(12) 11_345 ?
K2 B2 3.293(12) 13_444 ?
K3 O1 2.796(6) 13_444 ?
K3 O1 2.796(6) 18_445 ?
K3 O2 3.222(7) 13_444 ?
K3 O2 3.222(7) 18_445 ?
K3 O3 2.837(8) 10_355 ?
K3 O3 2.837(8) 3_345 ?
K3 O4 2.939(7) 12_445 ?
K3 B1 3.420(16) 3_345 ?
K3 B2 3.285(9) 18_445 ?
K3 B2 3.285(9) 13_444 ?
K3 B3 3.506(16) 3_345 ?

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
Pb1 Lu1 K2 113.114(6) 13_545 9_335 ?
Pb1 Lu1 K2 113.115(6) 13_545 8_355 ?
Pb1 Lu1 K3 76.426(7) 13_545 8_355 ?
Pb1 Lu1 K3 76.424(7) 13_545 9_335 ?
Pb1 Lu1 K3 76.426(7) 13_545 7 ?
O1 Lu1 Pb1 120.74(16) 3_445 13_545 ?
O1 Lu1 Pb1 120.74(16) 2_455 13_545 ?
O1 Lu1 Pb1 120.74(16) . 13_545 ?
O1 Lu1 O1 96.2(2) . 2_455 ?
O1 Lu1 O1 96.2(2) 2_455 3_445 ?
O1 Lu1 O1 96.2(2) . 3_445 ?
O1 Lu1 O4 82.6(2) 3_445 17_335 ?
O1 Lu1 O4 159.3(2) 2_455 18_545 ?
O1 Lu1 O4 159.3(2) 3_445 16_455 ?
O1 Lu1 O4 104.4(2) 3_445 18_545 ?
O1 Lu1 O4 82.6(2) 2_455 16_455 ?
O1 Lu1 O4 82.6(2) . 18_545 ?
O1 Lu1 O4 104.4(2) 2_455 17_335 ?
O1 Lu1 O4 159.3(2) . 17_335 ?
O1 Lu1 O4 104.4(2) . 16_455 ?
O1 Lu1 K2 66.61(16) . 8_355 ?
O1 Lu1 K2 124.10(16) . 9_335 ?
O1 Lu1 K2 66.61(16) 2_455 9_335 ?
O1 Lu1 K2 40.04(16) 2_455 8_355 ?
O1 Lu1 K2 124.10(16) 3_445 8_355 ?
O1 Lu1 K2 40.04(16) 3_445 9_335 ?
O1 Lu1 K3 127.28(16) . 8_355 ?
O1 Lu1 K3 117.76(16) . 9_335 ?
O1 Lu1 K3 44.64(16) 3_445 9_335 ?
O1 Lu1 K3 44.64(16) 2_455 8_355 ?
O1 Lu1 K3 44.64(16) . 7 ?
O1 Lu1 K3 117.76(16) 3_445 8_355 ?
O1 Lu1 K3 127.28(17) 3_445 7 ?
O1 Lu1 K3 127.28(17) 2_455 9_335 ?
O1 Lu1 K3 117.76(16) 2_455 7 ?
O4 Lu1 Pb1 46.43(18) 16_455 13_545 ?
O4 Lu1 Pb1 46.43(18) 18_545 13_545 ?
O4 Lu1 Pb1 46.43(18) 17_335 13_545 ?
O4 Lu1 O4 77.7(3) 18_545 17_335 ?
O4 Lu1 O4 77.7(3) 16_455 17_335 ?
O4 Lu1 O4 77.7(3) 16_455 18_545 ?
O4 Lu1 K2 130.65(17) 17_335 8_355 ?
O4 Lu1 K2 66.83(18) 16_455 8_355 ?
O4 Lu1 K2 66.83(18) 17_335 9_335 ?
O4 Lu1 K2 123.62(17) 16_455 9_335 ?
O4 Lu1 K2 130.65(17) 18_545 9_335 ?
O4 Lu1 K2 123.62(17) 18_545 8_355 ?
O4 Lu1 K3 121.25(18) 17_335 7 ?
O4 Lu1 K3 48.76(17) 18_545 7 ?
O4 Lu1 K3 121.25(18) 18_545 8_355 ?
O4 Lu1 K3 69.82(17) 16_455 7 ?
O4 Lu1 K3 48.76(17) 17_335 9_335 ?
O4 Lu1 K3 48.76(17) 16_455 8_355 ?
O4 Lu1 K3 69.83(17) 17_335 8_355 ?
O4 Lu1 K3 121.25(18) 16_455 9_335 ?
O4 Lu1 K3 69.82(17) 18_545 9_335 ?
K2 Lu1 K2 105.595(7) 8_355 9_335 ?
K3 Lu1 K2 61.10(7) 8_355 8_355 ?
K3 Lu1 K2 77.72(7) 8_355 9_335 ?
K3 Lu1 K2 61.10(7) 9_335 9_335 ?
K3 Lu1 K2 166.51(6) 9_335 8_355 ?
K3 Lu1 K2 77.72(7) 7 8_355 ?
K3 Lu1 K2 166.51(6) 7 9_335 ?
K3 Lu1 K3 114.667(5) 7 8_355 ?
K3 Lu1 K3 114.669(5) 8_355 9_335 ?
K3 Lu1 K3 114.669(5) 7 9_335 ?
Lu1 Pb1 Lu1 180.0 16_455 7_454 ?
O4 Pb1 Lu1 138.36(16) . 7_454 ?
O4 Pb1 Lu1 138.36(16) 2_465 7_454 ?
O4 Pb1 Lu1 41.64(16) 3_345 16_455 ?
O4 Pb1 Lu1 41.64(16) 6 7_454 ?
O4 Pb1 Lu1 41.64(16) 4_465 7_454 ?
O4 Pb1 Lu1 41.64(16) 2_465 16_455 ?
O4 Pb1 Lu1 41.64(16) . 16_455 ?
O4 Pb1 Lu1 138.36(16) 5_345 16_455 ?
O4 Pb1 Lu1 41.64(16) 5_345 7_454 ?
O4 Pb1 Lu1 138.36(16) 4_465 16_455 ?
O4 Pb1 Lu1 138.36(16) 6 16_455 ?
O4 Pb1 Lu1 138.36(16) 3_345 7_454 ?
O4 Pb1 O4 121.1(3) 2_465 4_465 ?
O4 Pb1 O4 101.5(3) 5_345 . ?
O4 Pb1 O4 163.8(3) 6 3_345 ?
O4 Pb1 O4 70.3(3) 5_345 6 ?
O4 Pb1 O4 101.5(3) 2_465 6 ?
O4 Pb1 O4 70.3(3) 4_465 6 ?
O4 Pb1 O4 70.3(3) 2_465 . ?
O4 Pb1 O4 70.3(3) 2_465 3_345 ?
O4 Pb1 O4 163.8(3) 4_465 . ?
O4 Pb1 O4 70.3(3) 5_345 4_465 ?
O4 Pb1 O4 101.5(3) 4_465 3_345 ?
O4 Pb1 O4 121.1(3) 6 . ?
O4 Pb1 O4 163.8(3) 2_465 5_345 ?
O4 Pb1 O4 70.3(3) 3_345 . ?
O4 Pb1 O4 121.1(3) 5_345 3_345 ?
Lu1 O1 K2 110.4(2) . 7 ?
Lu1 O1 K3 102.1(2) . 7 ?
B2 O1 Lu1 143.5(6) . . ?
B2 O1 K2 97.6(6) . 7 ?
B2 O1 K3 99.3(5) . 7 ?
K3 O1 K2 92.9(2) 7 7 ?
B2 O2 B3 121.3(8) . . ?
B2 O2 K2 80.9(6) . 7 ?
B2 O2 K3 80.1(5) . 7 ?
B3 O2 K2 134.8(8) . 7 ?
B3 O2 K3 139.0(6) . 7 ?
K2 O2 K3 78.94(17) 7 7 ?
B1 O3 K2 97.9(4) . 3_445 ?
B1 O3 K3 100.7(6) . 2_465 ?
B3 O3 B1 125.5(7) . . ?
B3 O3 K2 104.1(7) . 3_445 ?
B3 O3 K3 108.1(6) . 2_465 ?
K3 O3 K2 122.0(2) 2_465 3_445 ?
Lu1 O4 Pb1 91.9(2) 16_455 . ?
Lu1 O4 K3 95.3(2) 16_455 . ?
Pb1 O4 K3 113.5(2) . . ?
B3 O4 Lu1 131.7(7) 11_345 16_455 ?
B3 O4 Pb1 118.5(6) 11_345 . ?
B3 O4 K3 104.2(7) 11_345 . ?
B1 O5 K1 100.2(6) . . ?
B1 O5 K2 104.1(4) . 3_445 ?
B2 O5 B1 124.3(6) 11_345 . ?
B2 O5 K1 103.2(5) 11_345 . ?
B2 O5 K2 111.4(6) 11_345 3_445 ?
K1 O5 K2 113.3(2) . 3_445 ?
O3 B1 O3 109.2(11) 11_345 . ?
O3 B1 O5 108.7(3) 11_345 11_345 ?
O3 B1 O5 108.7(3) . . ?
O3 B1 O5 111.4(3) . 11_345 ?
O3 B1 O5 111.4(3) 11_345 . ?
O3 B1 K1 125.4(6) 11_345 . ?
O3 B1 K1 125.4(6) . . ?
O3 B1 K2 57.4(3) 11_345 8_355 ?
O3 B1 K2 129.1(5) 11_345 3_445 ?
O3 B1 K2 57.4(3) . 3_445 ?
O3 B1 K2 129.1(5) . 8_355 ?
O3 B1 K3 54.6(6) . 2_465 ?
O3 B1 K3 54.6(6) 11_345 2_465 ?
O5 B1 O5 107.5(11) 11_345 . ?
O5 B1 K1 53.8(5) 11_345 . ?
O5 B1 K1 53.7(5) . . ?
O5 B1 K2 51.4(2) . 3_445 ?
O5 B1 K2 122.0(5) 11_345 3_445 ?
O5 B1 K2 51.4(2) 11_345 8_355 ?
O5 B1 K2 122.0(5) . 8_355 ?
O5 B1 K3 126.3(5) . 2_465 ?
O5 B1 K3 126.2(5) 11_345 2_465 ?
K1 B1 K2 85.4(3) . 8_355 ?
K1 B1 K2 85.4(3) . 3_445 ?
K1 B1 K3 180.0 . 2_465 ?
K2 B1 K2 170.9(5) 8_355 3_445 ?
K3 B1 K2 94.6(3) 2_465 3_445 ?
K3 B1 K2 94.6(3) 2_465 8_355 ?
O1 B2 O2 117.8(9) . . ?
O1 B2 O5 123.4(8) . 11_345 ?
O1 B2 K1 91.1(5) . . ?
O1 B2 K2 93.7(6) . 8_355 ?
O1 B2 K2 58.9(5) . 7 ?
O1 B2 K3 57.2(4) . 7 ?
O2 B2 K1 127.7(6) . . ?
O2 B2 K2 74.3(6) . 7 ?
O2 B2 K2 131.0(7) . 8_355 ?
O2 B2 K3 75.1(5) . 7 ?
O5 B2 O2 118.8(8) 11_345 . ?
O5 B2 K1 53.0(4) 11_345 . ?
O5 B2 K2 139.6(6) 11_345 7 ?
O5 B2 K2 47.3(4) 11_345 8_355 ?
O5 B2 K3 141.7(7) 11_345 7 ?
K1 B2 K2 84.3(2) . 8_355 ?
K2 B2 K1 88.0(3) 7 . ?
K2 B2 K2 151.4(3) 7 8_355 ?
K3 B2 K1 148.2(3) 7 . ?
K3 B2 K2 76.9(2) 7 7 ?
K3 B2 K2 95.7(3) 7 8_355 ?
O2 B3 K2 120.5(6) . 3_445 ?
O2 B3 K3 90.8(8) . 3_445 ?
O2 B3 K3 130.2(9) . 2_465 ?
O3 B3 O2 118.4(9) . . ?
O3 B3 K2 53.9(5) . 3_445 ?
O3 B3 K3 124.9(7) . 3_445 ?
O3 B3 K3 50.3(6) . 2_465 ?
O4 B3 O2 119.7(11) 11_345 . ?
O4 B3 O3 121.8(9) 11_345 . ?
O4 B3 K2 94.6(6) 11_345 3_445 ?
O4 B3 K3 90.9(7) 11_345 2_465 ?
O4 B3 K3 54.1(7) 11_345 3_445 ?
K2 B3 K3 71.1(3) 3_445 3_445 ?
K3 B3 K2 91.8(3) 2_465 3_445 ?
K3 B3 K3 137.7(3) 2_465 3_445 ?
O5 K1 O5 128.2(3) 12_445 3_445 ?
O5 K1 O5 125.1(3) 11_345 3_445 ?
O5 K1 O5 52.1(3) . 11_345 ?
O5 K1 O5 128.2(3) 2_455 11_345 ?
O5 K1 O5 102.19(15) 10_455 11_345 ?
O5 K1 O5 125.1(3) . 12_445 ?
O5 K1 O5 102.19(15) 12_445 11_345 ?
O5 K1 O5 125.1(3) 10_455 2_455 ?
O5 K1 O5 52.1(3) 10_455 3_445 ?
O5 K1 O5 102.19(15) . 3_445 ?
O5 K1 O5 52.1(3) 12_445 2_455 ?
O5 K1 O5 102.19(15) 2_455 3_445 ?
O5 K1 O5 128.2(3) 10_455 . ?
O5 K1 O5 102.19(15) 10_455 12_445 ?
O5 K1 O5 102.19(15) . 2_455 ?
O5 K1 B2 78.3(2) 10_455 . ?
O5 K1 B2 78.3(2) 12_445 3_445 ?
O5 K1 B2 68.8(2) 10_455 10_455 ?
O5 K1 B2 68.8(2) . . ?
O5 K1 B2 68.8(2) 12_445 12_445 ?
O5 K1 B2 107.5(2) 12_445 . ?
O5 K1 B2 108.7(2) 11_345 10_455 ?
O5 K1 B2 149.0(2) 2_455 . ?
O5 K1 B2 108.7(2) 10_455 12_445 ?
O5 K1 B2 23.8(2) 11_345 . ?
O5 K1 B2 149.0(2) 11_345 12_445 ?
O5 K1 B2 108.7(2) 3_445 . ?
O5 K1 B2 149.0(2) 12_445 10_455 ?
O5 K1 B2 107.5(2) 10_455 2_455 ?
O5 K1 B2 23.8(2) 10_455 3_445 ?
O5 K1 B2 108.7(2) . 2_455 ?
O5 K1 B2 68.8(2) 3_445 3_445 ?
O5 K1 B2 23.8(2) 12_445 2_455 ?
O5 K1 B2 107.5(2) . 12_445 ?
O5 K1 B2 68.8(2) 2_455 2_455 ?
O5 K1 B2 23.8(2) 2_455 12_445 ?
O5 K1 B2 78.3(2) 11_345 2_455 ?
O5 K1 B2 78.3(2) 3_445 12_445 ?
O5 K1 B2 149.0(2) 3_445 2_455 ?
O5 K1 B2 78.3(2) . 10_455 ?
O5 K1 B2 149.0(2) 10_455 11_345 ?
O5 K1 B2 107.5(2) 2_455 10_455 ?
O5 K1 B2 23.8(2) . 11_345 ?
O5 K1 B2 23.8(2) 3_445 10_455 ?
O5 K1 B2 108.7(2) 12_445 11_345 ?
O5 K1 B2 149.0(2) . 3_445 ?
O5 K1 B2 78.3(2) 2_455 11_345 ?
O5 K1 B2 108.7(2) 2_455 3_445 ?
O5 K1 B2 68.8(2) 11_345 11_345 ?
O5 K1 B2 107.5(2) 3_445 11_345 ?
O5 K1 B2 107.5(2) 11_345 3_445 ?
B2 K1 B2 99.8(4) . 10_455 ?
B2 K1 B2 89.6(4) 2_455 12_445 ?
B2 K1 B2 99.8(4) 12_445 3_445 ?
B2 K1 B2 172.4(4) 2_455 10_455 ?
B2 K1 B2 85.6(3) 2_455 3_445 ?
B2 K1 B2 85.6(3) 11_345 10_455 ?
B2 K1 B2 172.4(4) . 12_445 ?
B2 K1 B2 85.6(3) 12_445 10_455 ?
B2 K1 B2 85.6(3) 11_345 12_445 ?
B2 K1 B2 85.6(3) . 2_455 ?
B2 K1 B2 172.4(4) 11_345 3_445 ?
B2 K1 B2 89.6(4) . 11_345 ?
B2 K1 B2 89.6(4) 10_455 3_445 ?
B2 K1 B2 99.8(4) 2_455 11_345 ?
B2 K1 B2 85.6(3) . 3_445 ?
O1 K2 O1 139.6(3) 11_345 13_444 ?
O1 K2 O2 44.87(18) 11_345 11_345 ?
O1 K2 O2 97.22(19) 11_345 13_444 ?
O1 K2 O2 44.87(18) 13_444 13_444 ?
O1 K2 O2 97.22(19) 13_444 11_345 ?
O1 K2 O3 117.30(18) 11_345 2_455 ?
O1 K2 O3 84.50(17) 11_345 4_455 ?
O1 K2 O3 84.50(17) 13_444 2_455 ?
O1 K2 O3 117.30(18) 13_444 4_455 ?
O1 K2 B1 109.1(2) 13_444 2_455 ?
O1 K2 B1 95.8(3) 11_345 2_455 ?
O1 K2 B1 95.8(3) 13_444 15_334 ?
O1 K2 B1 109.1(2) 11_345 15_334 ?
O1 K2 B2 23.6(2) 13_444 13_444 ?
O1 K2 B2 121.8(2) 11_345 13_444 ?
O1 K2 B2 121.8(2) 13_444 11_345 ?
O1 K2 B2 23.6(2) 11_345 11_345 ?
O2 K2 O2 65.0(2) 13_444 11_345 ?
O2 K2 B1 144.23(15) 11_345 15_334 ?
O2 K2 B1 103.7(3) 11_345 2_455 ?
O2 K2 B1 103.7(3) 13_444 15_334 ?
O2 K2 B1 144.23(15) 13_444 2_455 ?
O2 K2 B2 24.8(2) 11_345 11_345 ?
O2 K2 B2 87.7(2) 13_444 11_345 ?
O2 K2 B2 24.8(2) 13_444 13_444 ?
O2 K2 B2 87.7(2) 11_345 13_444 ?
O3 K2 O2 123.52(19) 2_455 13_444 ?
O3 K2 O2 109.42(18) 4_455 13_444 ?
O3 K2 O2 109.42(18) 2_455 11_345 ?
O3 K2 O2 123.52(19) 4_455 11_345 ?
O3 K2 O3 116.7(3) 2_455 4_455 ?
O3 K2 B1 24.7(2) 2_455 2_455 ?
O3 K2 B1 104.87(16) 4_455 2_455 ?
O3 K2 B1 104.88(16) 2_455 15_334 ?
O3 K2 B1 24.7(2) 4_455 15_334 ?
O3 K2 B2 108.0(2) 2_455 13_444 ?
O3 K2 B2 106.3(2) 4_455 13_444 ?
O3 K2 B2 108.0(2) 4_455 11_345 ?
O3 K2 B2 106.3(2) 2_455 11_345 ?
O5 K2 O1 75.09(18) 4_455 13_444 ?
O5 K2 O1 75.09(18) 2_455 11_345 ?
O5 K2 O1 133.63(17) 2_455 13_444 ?
O5 K2 O1 133.63(17) 4_455 11_345 ?
O5 K2 O2 97.10(18) 4_455 13_444 ?
O5 K2 O2 158.71(19) 4_455 11_345 ?
O5 K2 O2 97.11(18) 2_455 11_345 ?
O5 K2 O2 158.71(19) 2_455 13_444 ?
O5 K2 O3 89.85(19) 2_455 4_455 ?
O5 K2 O3 49.16(17) 4_455 4_455 ?
O5 K2 O3 49.16(17) 2_455 2_455 ?
O5 K2 O3 89.85(19) 4_455 2_455 ?
O5 K2 O5 102.5(3) 4_455 2_455 ?
O5 K2 B1 97.6(3) 4_455 2_455 ?
O5 K2 B1 24.5(2) 4_455 15_334 ?
O5 K2 B1 24.5(2) 2_455 2_455 ?
O5 K2 B1 97.6(3) 2_455 15_334 ?
O5 K2 B2 157.0(2) 2_455 13_444 ?
O5 K2 B2 77.5(2) 4_455 13_444 ?
O5 K2 B2 157.0(2) 4_455 11_345 ?
O5 K2 B2 77.5(2) 2_455 11_345 ?
B1 K2 B1 103.2(3) 15_334 2_455 ?
B2 K2 B1 91.3(3) 11_345 2_455 ?
B2 K2 B1 132.6(2) 13_444 2_455 ?
B2 K2 B1 91.3(3) 13_444 15_334 ?
B2 K2 B1 132.6(2) 11_345 15_334 ?
B2 K2 B2 111.5(3) 13_444 11_345 ?
O1 K3 O1 176.2(3) 18_445 13_444 ?
O1 K3 O2 44.98(17) 13_444 13_444 ?
O1 K3 O2 134.82(17) 13_444 18_445 ?
O1 K3 O2 134.82(17) 18_445 13_444 ?
O1 K3 O2 44.98(17) 18_445 18_445 ?
O1 K3 O3 73.94(19) 18_445 10_355 ?
O1 K3 O3 73.94(19) 13_444 3_345 ?
O1 K3 O3 109.6(2) 13_444 10_355 ?
O1 K3 O3 109.6(2) 18_445 3_345 ?
O1 K3 O4 62.02(18) 18_445 . ?
O1 K3 O4 62.03(18) 13_444 12_445 ?
O1 K3 O4 116.46(19) 13_444 . ?
O1 K3 O4 116.46(19) 18_445 12_445 ?
O1 K3 B1 91.88(15) 13_444 3_345 ?
O1 K3 B1 91.88(15) 18_445 3_345 ?
O1 K3 B2 23.5(2) 13_444 13_444 ?
O1 K3 B2 157.6(2) 18_445 13_444 ?
O1 K3 B2 23.5(2) 18_445 18_445 ?
O1 K3 B2 157.6(2) 13_444 18_445 ?
O1 K3 B3 107.1(2) 18_445 3_345 ?
O1 K3 B3 75.8(2) 13_444 3_345 ?
O2 K3 O2 175.6(3) 18_445 13_444 ?
O2 K3 B1 92.18(14) 13_444 3_345 ?
O2 K3 B1 92.18(14) 18_445 3_345 ?
O2 K3 B2 24.8(2) 13_444 13_444 ?
O2 K3 B2 156.5(2) 13_444 18_445 ?
O2 K3 B2 24.8(2) 18_445 18_445 ?
O2 K3 B2 156.5(2) 18_445 13_444 ?
O2 K3 B3 105.8(2) 13_444 3_345 ?
O2 K3 B3 77.5(2) 18_445 3_345 ?
O3 K3 O2 92.89(19) 10_355 13_444 ?
O3 K3 O2 91.07(19) 3_345 13_444 ?
O3 K3 O2 92.89(19) 3_345 18_445 ?
O3 K3 O2 91.07(19) 10_355 18_445 ?
O3 K3 O3 49.4(3) 10_355 3_345 ?
O3 K3 O4 134.2(2) 10_355 12_445 ?
O3 K3 O4 87.41(19) 3_345 12_445 ?
O3 K3 O4 87.40(19) 10_355 . ?
O3 K3 O4 134.2(2) 3_345 . ?
O3 K3 B1 24.70(13) 10_355 3_345 ?
O3 K3 B1 24.70(13) 3_345 3_345 ?
O3 K3 B2 93.9(3) 3_345 18_445 ?
O3 K3 B2 73.4(2) 10_355 18_445 ?
O3 K3 B2 73.4(2) 3_345 13_444 ?
O3 K3 B2 93.9(3) 10_355 13_444 ?
O3 K3 B3 65.6(2) 10_355 3_345 ?
O3 K3 B3 21.6(2) 3_345 3_345 ?
O4 K3 O2 103.77(19) 12_445 13_444 ?
O4 K3 O2 74.62(18) . 13_444 ?
O4 K3 O2 74.61(18) 12_445 18_445 ?
O4 K3 O2 103.77(19) . 18_445 ?
O4 K3 O4 137.9(3) . 12_445 ?
O4 K3 B1 111.03(15) . 3_345 ?
O4 K3 B1 111.03(15) 12_445 3_345 ?
O4 K3 B2 85.6(2) . 18_445 ?
O4 K3 B2 99.4(2) 12_445 18_445 ?
O4 K3 B2 85.6(2) 12_445 13_444 ?
O4 K3 B2 99.4(2) . 13_444 ?
O4 K3 B3 153.0(2) . 3_345 ?
O4 K3 B3 68.9(2) 12_445 3_345 ?
B1 K3 B3 42.32(17) 3_345 3_345 ?
B2 K3 B1 83.1(2) 13_444 3_345 ?
B2 K3 B1 83.1(2) 18_445 3_345 ?
B2 K3 B2 166.2(4) 18_445 13_444 ?
B2 K3 B3 83.7(3) 13_444 3_345 ?
B2 K3 B3 86.1(3) 18_445 3_345 ?

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
Lu1 O1 B2 O2 172.1(6) . . . . ?
Lu1 O1 B2 O5 -8.5(17) . . . 11_345 ?
Lu1 O1 B2 K1 -53.4(10) . . . . ?
Lu1 O1 B2 K2 31.0(10) . . . 8_355 ?
Lu1 O1 B2 K2 -140.3(10) . . . 7 ?
Lu1 O1 B2 K3 125.4(10) . . . 7 ?
B1 O3 B3 O2 2.0(17) . . . . ?
B1 O3 B3 O4 -178.8(10) . . . 11_345 ?
B1 O3 B3 K2 110.7(9) . . . 3_445 ?
B1 O3 B3 K3 115.3(9) . . . 3_445 ?
B1 O3 B3 K3 -118.3(10) . . . 2_465 ?
B2 O2 B3 O3 -2.5(16) . . . . ?
B2 O2 B3 O4 178.4(10) . . . 11_345 ?
B2 O2 B3 K2 -65.2(13) . . . 3_445 ?
B2 O2 B3 K3 57.9(11) . . . 2_465 ?
B2 O2 B3 K3 -133.6(8) . . . 3_445 ?
B2 O5 B1 O3 -125.5(8) 11_345 . . . ?
B2 O5 B1 O3 -5.1(12) 11_345 . . 11_345 ?
B2 O5 B1 O5 113.8(8) 11_345 . . 11_345 ?
B2 O5 B1 K1 113.8(8) 11_345 . . . ?
B2 O5 B1 K2 58.9(11) 11_345 . . 8_355 ?
B2 O5 B1 K2 -128.9(9) 11_345 . . 3_445 ?
B2 O5 B1 K3 -66.2(8) 11_345 . . 2_465 ?
B3 O2 B2 O1 178.5(9) . . . . ?
B3 O2 B2 O5 -0.9(14) . . . 11_345 ?
B3 O2 B2 K1 62.8(12) . . . . ?
B3 O2 B2 K2 137.5(9) . . . 7 ?
B3 O2 B2 K2 -57.8(12) . . . 8_355 ?
B3 O2 B2 K3 -142.2(9) . . . 7 ?
B3 O3 B1 O3 121.6(10) . . . 11_345 ?
B3 O3 B1 O5 -116.7(10) . . . . ?
B3 O3 B1 O5 1.5(14) . . . 11_345 ?
B3 O3 B1 K1 -58.4(10) . . . . ?
B3 O3 B1 K2 58.5(13) . . . 8_355 ?
B3 O3 B1 K2 -113.6(10) . . . 3_445 ?
B3 O3 B1 K3 121.6(10) . . . 2_465 ?
K1 O5 B1 O3 -119.0(7) . . . 11_345 ?
K1 O5 B1 O3 120.7(7) . . . . ?
K1 O5 B1 O5 -0.002(1) . . . 11_345 ?
K1 O5 B1 K2 -55.0(5) . . . 8_355 ?
K1 O5 B1 K2 117.3(3) . . . 3_445 ?
K1 O5 B1 K3 180.000(0) . . . 2_465 ?
K2 O1 B2 O2 -47.6(9) 7 . . . ?
K2 O1 B2 O5 131.8(9) 7 . . 11_345 ?
K2 O1 B2 K1 87.0(3) 7 . . . ?
K2 O1 B2 K2 171.37(19) 7 . . 8_355 ?
K2 O1 B2 K3 -94.3(3) 7 . . 7 ?
K2 O2 B2 O1 41.0(8) 7 . . . ?
K2 O2 B2 O5 -138.4(8) 7 . . 11_345 ?
K2 O2 B2 K1 -74.7(7) 7 . . . ?
K2 O2 B2 K2 164.7(6) 7 . . 8_355 ?
K2 O2 B2 K3 80.26(15) 7 . . 7 ?
K2 O2 B3 O3 107.5(13) 7 . . . ?
K2 O2 B3 O4 -71.7(12) 7 . . 11_345 ?
K2 O2 B3 K2 44.8(12) 7 . . 3_445 ?
K2 O2 B3 K3 167.9(3) 7 . . 2_465 ?
K2 O2 B3 K3 -23.6(7) 7 . . 3_445 ?
K2 O3 B1 O3 -124.8(3) 3_445 . . 11_345 ?
K2 O3 B1 O5 115.1(6) 3_445 . . 11_345 ?
K2 O3 B1 O5 -3.1(7) 3_445 . . . ?
K2 O3 B1 K1 55.2(3) 3_445 . . . ?
K2 O3 B1 K2 172.1(5) 3_445 . . 8_355 ?
K2 O3 B1 K3 -124.8(3) 3_445 . . 2_465 ?
K2 O3 B3 O2 -108.7(10) 3_445 . . . ?
K2 O3 B3 O4 70.5(12) 3_445 . . 11_345 ?
K2 O3 B3 K3 131.0(4) 3_445 . . 2_465 ?
K2 O3 B3 K3 4.6(7) 3_445 . . 3_445 ?
K2 O5 B1 O3 123.7(6) 3_445 . . 11_345 ?
K2 O5 B1 O3 3.3(8) 3_445 . . . ?
K2 O5 B1 O5 -117.3(3) 3_445 . . 11_345 ?
K2 O5 B1 K1 -117.3(3) 3_445 . . . ?
K2 O5 B1 K2 -172.3(3) 3_445 . . 8_355 ?
K2 O5 B1 K3 62.7(3) 3_445 . . 2_465 ?
K3 O1 B2 O2 46.7(9) 7 . . . ?
K3 O1 B2 O5 -133.9(8) 7 . . 11_345 ?
K3 O1 B2 K1 -178.8(2) 7 . . . ?
K3 O1 B2 K2 94.3(3) 7 . . 7 ?
K3 O1 B2 K2 -94.4(3) 7 . . 8_355 ?
K3 O2 B2 O1 -39.2(8) 7 . . . ?
K3 O2 B2 O5 141.3(9) 7 . . 11_345 ?
K3 O2 B2 K1 -155.0(7) 7 . . . ?
K3 O2 B2 K2 -80.26(15) 7 . . 7 ?
K3 O2 B2 K2 84.5(6) 7 . . 8_355 ?
K3 O2 B3 O3 -115.6(8) 7 . . . ?
K3 O2 B3 O4 65.2(18) 7 . . 11_345 ?
K3 O2 B3 K2 -178.4(4) 7 . . 3_445 ?
K3 O2 B3 K3 -55.2(13) 7 . . 2_465 ?
K3 O2 B3 K3 113.3(9) 7 . . 3_445 ?
K3 O3 B1 O3 0.0 2_465 . . 11_345 ?
K3 O3 B1 O5 -120.1(7) 2_465 . . 11_345 ?
K3 O3 B1 O5 121.7(6) 2_465 . . . ?
K3 O3 B1 K1 180.0 2_465 . . . ?
K3 O3 B1 K2 124.8(3) 2_465 . . 3_445 ?
K3 O3 B1 K2 -63.1(7) 2_465 . . 8_355 ?
K3 O3 B3 O2 120.3(10) 2_465 . . . ?
K3 O3 B3 O4 -60.6(13) 2_465 . . 11_345 ?
K3 O3 B3 K2 -131.0(4) 2_465 . . 3_445 ?
K3 O3 B3 K3 -126.4(5) 2_465 . . 3_445 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

