# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mo_LKT20201104002_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2123502'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.5(B36 Li4 O60 Sr4)'
_chemical_formula_sum            'B18 Li2 O30 Sr2'
_chemical_formula_weight         863.93
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Sr -1.58596 3.32517 17.56630 9.81840 5.42200 2.66940 1.55640 14.09880 0.16640
132.37601 2.50640010834
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   8.5432(5)
_cell_length_b                   8.6390(4)
_cell_length_c                   14.8622(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1096.90(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.73
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  0.2658
_exptl_absorpt_correction_T_min  0.1886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0979 before and 0.0848 after correction. The Ratio of minimum to maximum transmission is 0.7096. The λ/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    2.6148
_exptl_crystal_F_000             818.3579
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11478
_diffrn_reflns_theta_full        30.5952
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                2680
_reflns_number_total             3383
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.2529
_refine_diff_density_min         -2.4717
_refine_diff_density_rms         0.2374
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.038(16)
_refine_ls_d_res_high            0.6982
_refine_ls_d_res_low             7.4689
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0597
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.0597
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+3.6605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1173
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.00000(5)
 0.00000(5)
;
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_refinement_flags_posn
Li1 Li 0.4921(11) 0.241(2) 0.4997(7) 0.0197(19) Uani 1.000000 .
Sr1 Sr 0.74025(5) 0.74821(7) 0.65825(3) 0.01525(14) Uani 1.000000 .
B1 B 0.2443(8) 0.4746(6) 0.5331(4) 0.0131(11) Uani 1.000000 .
B2 B 0.0546(8) 0.6799(8) 0.5250(4) 0.0139(12) Uani 1.000000 .
B3 B 0.0072(7) 0.9645(8) 0.5288(5) 0.0133(12) Uani 1.000000 .
B4 B 0.2361(8) 1.0862(7) 0.6038(4) 0.0136(11) Uani 1.000000 .
B5 B 0.0234(8) 0.9991(8) 0.6969(5) 0.0151(13) Uani 1.000000 .
B6 B -0.0074(7) 0.9518(8) 0.8701(4) 0.0142(12) Uani 1.000000 .
B7 B 0.2703(8) 0.8264(7) 0.8668(4) 0.0142(12) Uani 1.000000 .
B8 B 0.4844(7) 0.6395(7) 0.8367(5) 0.0128(11) Uani 1.000000 .
B9 B 0.4776(7) 0.9005(7) 0.7656(4) 0.0104(11) Uani 1.000000 .
O1 O 0.3956(4) 0.4377(4) 0.5217(3) 0.0121(8) Uani 1.000000 .
O2 O 0.1457(4) 0.3884(4) 0.5849(3) 0.0114(8) Uani 1.000000 .
O3 O 0.1880(5) 0.6083(5) 0.4928(3) 0.0179(9) Uani 1.000000 .
O4 O 0.0240(5) 0.8156(5) 0.4848(3) 0.0173(9) Uani 1.000000 .
O5 O -0.0297(5) 0.6104(5) 0.5931(3) 0.0168(9) Uani 1.000000 .
O6 O 0.1534(5) 1.0501(5) 0.5287(3) 0.0154(8) Uani 1.000000 .
O7 O 0.3906(4) 1.1154(5) 0.5949(3) 0.0148(8) Uani 1.000000 .
O8 O 0.1632(5) 1.0808(5) 0.6883(3) 0.0170(9) Uani 1.000000 .
O9 O -0.0486(5) 0.9415(5) 0.6215(3) 0.0161(8) Uani 1.000000 .
O10 O -0.0438(5) 0.9632(5) 0.7756(3) 0.0186(9) Uani 1.000000 .
O11 O 0.1191(4) 0.8429(5) 0.8894(3) 0.0142(8) Uani 1.000000 .
O12 O 0.3480(5) 0.9443(5) 0.8178(3) 0.0171(9) Uani 1.000000 .
O13 O 0.3489(5) 0.6934(4) 0.8870(2) 0.0120(8) Uani 1.000000 .
O14 O 0.5312(4) 0.7508(6) 0.7698(2) 0.0184(8) Uani 1.000000 .
O15 O 0.5527(5) 0.9915(5) 0.7063(3) 0.0171(9) Uani 1.000000 .


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
Li1 B3 2.583(19) 2_566 ?
Li1 B6 2.549(16) 4_564 ?
Li1 B8 2.593(13) 3_646 ?
Li1 O1 1.917(18) . ?
Li1 O2 2.133(14) 2_556 ?
Li1 O6 2.311(16) 2_566 ?
Li1 O7 1.983(13) 1_545 ?
Li1 O11 2.029(12) 4_564 ?
Li1 O13 2.203(11) 3_646 ?
Sr1 B2 3.212(7) 2_566 ?
Sr1 B9 3.052(6) . ?
Sr1 O3 2.602(4) 2_566 ?
Sr1 O4 2.870(4) 2_566 ?
Sr1 O5 2.493(4) 1_655 ?
Sr1 O8 2.823(4) 3_646 ?
Sr1 O9 2.518(4) 1_655 ?
Sr1 O12 2.754(4) 3_646 ?
Sr1 O14 2.437(3) . ?
Sr1 O15 2.737(4) . ?
B1 O1 1.342(8) . ?
B1 O2 1.363(7) . ?
B1 O3 1.388(7) . ?
B2 O3 1.382(7) . ?
B2 O4 1.342(7) . ?
B2 O5 1.379(8) . ?
B3 O1 1.478(7) 2_466 ?
B3 O4 1.450(8) . ?
B3 O6 1.451(7) . ?
B3 O9 1.472(8) . ?
B4 O6 1.357(7) . ?
B4 O7 1.350(7) . ?
B4 O8 1.404(7) . ?
B5 O8 1.393(8) . ?
B5 O9 1.371(8) . ?
B5 O10 1.340(8) . ?
B6 O2 1.464(7) 3_556 ?
B6 O5 1.509(8) 3_556 ?
B6 O10 1.441(8) . ?
B6 O11 1.461(7) . ?
B7 O11 1.342(7) . ?
B7 O12 1.417(7) . ?
B7 O13 1.364(7) . ?
B8 O7 1.489(7) 3_646 ?
B8 O13 1.454(7) . ?
B8 O14 1.439(8) . ?
B8 O15 1.464(7) 3_646 ?
B9 O12 1.403(7) . ?
B9 O14 1.374(8) . ?
B9 O15 1.344(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
B6 Li1 B3 121.1(5) 4_564 2_566 ?
B8 Li1 B3 118.9(6) 3_646 2_566 ?
B8 Li1 B6 119.0(7) 3_646 4_564 ?
O1 Li1 B3 34.5(4) . 2_566 ?
O1 Li1 B6 136.9(5) . 4_564 ?
O1 Li1 B8 100.0(5) . 3_646 ?
O2 Li1 B3 112.8(5) 2_556 2_566 ?
O2 Li1 B6 35.0(3) 2_556 4_564 ?
O2 Li1 B8 109.2(6) 2_556 3_646 ?
O2 Li1 O1 146.0(7) 2_556 . ?
O6 Li1 B3 33.9(3) 2_566 2_566 ?
O6 Li1 B6 110.0(4) 2_566 4_564 ?
O6 Li1 B8 112.9(5) 2_566 3_646 ?
O6 Li1 O1 66.1(6) 2_566 . ?
O6 Li1 O2 86.3(4) 2_566 2_556 ?
O7 Li1 B3 132.6(7) 1_545 2_566 ?
O7 Li1 B6 101.8(7) 1_545 4_564 ?
O7 Li1 B8 34.9(2) 1_545 3_646 ?
O7 Li1 O1 100.1(5) 1_545 . ?
O7 Li1 O2 113.8(9) 1_545 2_556 ?
O7 Li1 O6 144.9(6) 1_545 2_566 ?
O11 Li1 B3 104.0(6) 4_564 2_566 ?
O11 Li1 B6 34.9(3) 4_564 4_564 ?
O11 Li1 B8 132.4(8) 4_564 3_646 ?
O11 Li1 O1 104.6(6) 4_564 . ?
O11 Li1 O2 68.0(4) 4_564 2_556 ?
O11 Li1 O6 114.3(5) 4_564 2_566 ?
O11 Li1 O7 100.2(6) 4_564 1_545 ?
O13 Li1 B3 106.1(6) 3_646 2_566 ?
O13 Li1 B6 115.1(7) 3_646 4_564 ?
O13 Li1 B8 34.1(2) 3_646 3_646 ?
O13 Li1 O1 107.4(6) 3_646 . ?
O13 Li1 O2 88.5(5) 3_646 2_556 ?
O13 Li1 O6 85.2(4) 3_646 2_566 ?
O13 Li1 O7 67.8(4) 3_646 1_545 ?
O13 Li1 O11 147.2(10) 3_646 4_564 ?
B9 Sr1 B2 89.82(16) . 2_566 ?
O3 Sr1 B2 24.77(14) 2_566 2_566 ?
O3 Sr1 B9 96.86(15) 2_566 . ?
O4 Sr1 B2 24.68(14) 2_566 2_566 ?
O4 Sr1 B9 89.82(14) 2_566 . ?
O4 Sr1 O3 48.87(12) 2_566 2_566 ?
O5 Sr1 B2 98.76(15) 1_655 2_566 ?
O5 Sr1 B9 171.29(15) 1_655 . ?
O5 Sr1 O3 91.58(13) 1_655 2_566 ?
O5 Sr1 O4 97.35(13) 1_655 2_566 ?
O8 Sr1 B2 158.14(15) 3_646 2_566 ?
O8 Sr1 B9 90.77(14) 3_646 . ?
O8 Sr1 O3 172.12(13) 3_646 2_566 ?
O8 Sr1 O4 133.46(12) 3_646 2_566 ?
O8 Sr1 O5 80.72(13) 3_646 1_655 ?
O9 Sr1 B2 92.39(15) 1_655 2_566 ?
O9 Sr1 B9 110.75(15) 1_655 . ?
O9 Sr1 O3 67.68(13) 1_655 2_566 ?
O9 Sr1 O4 115.35(13) 1_655 2_566 ?
O9 Sr1 O5 70.59(14) 1_655 1_655 ?
O9 Sr1 O8 107.77(13) 1_655 3_646 ?
O12 Sr1 B2 99.13(15) 3_646 2_566 ?
O12 Sr1 B9 98.16(14) 3_646 . ?
O12 Sr1 O3 121.22(13) 3_646 2_566 ?
O12 Sr1 O4 74.71(12) 3_646 2_566 ?
O12 Sr1 O5 79.11(13) 3_646 1_655 ?
O12 Sr1 O8 59.17(12) 3_646 3_646 ?
O12 Sr1 O9 148.89(13) 3_646 1_655 ?
O14 Sr1 B2 102.30(15) . 2_566 ?
O14 Sr1 B9 26.03(16) . . ?
O14 Sr1 O3 117.17(13) . 2_566 ?
O14 Sr1 O4 91.94(12) . 2_566 ?
O14 Sr1 O5 147.80(14) . 1_655 ?
O14 Sr1 O8 70.70(12) . 3_646 ?
O14 Sr1 O9 131.80(14) . 1_655 ?
O14 Sr1 O12 73.74(14) . 3_646 ?
O15 Sr1 B2 77.51(15) . 2_566 ?
O15 Sr1 B9 26.13(14) . . ?
O15 Sr1 O3 76.06(13) . 2_566 ?
O15 Sr1 O4 87.94(12) . 2_566 ?
O15 Sr1 O5 158.30(13) . 1_655 ?
O15 Sr1 O8 110.70(12) . 3_646 ?
O15 Sr1 O9 88.10(13) . 1_655 ?
O15 Sr1 O12 122.52(12) . 3_646 ?
O15 Sr1 O14 52.16(14) . . ?
O2 B1 O1 122.5(5) . . ?
O3 B1 O1 118.5(5) . . ?
O3 B1 O2 119.0(5) . . ?
O3 B2 Sr1 52.1(3) . 2_466 ?
O4 B2 Sr1 63.2(3) . 2_466 ?
O4 B2 O3 113.4(5) . . ?
O5 B2 Sr1 164.6(4) . 2_466 ?
O5 B2 O3 119.4(6) . . ?
O5 B2 O4 127.2(6) . . ?
O1 B3 Li1 47.3(3) 2_466 2_466 ?
O4 B3 Li1 143.6(5) . 2_466 ?
O4 B3 O1 110.0(5) . 2_466 ?
O6 B3 Li1 62.7(3) . 2_466 ?
O6 B3 O1 105.3(5) . 2_466 ?
O6 B3 O4 111.4(5) . . ?
O9 B3 Li1 105.7(4) . 2_466 ?
O9 B3 O1 110.1(5) . 2_466 ?
O9 B3 O4 109.5(5) . . ?
O9 B3 O6 110.4(5) . . ?
O7 B4 O6 118.2(5) . . ?
O8 B4 O6 119.9(5) . . ?
O8 B4 O7 121.8(5) . . ?
O9 B5 O8 119.6(6) . . ?
O10 B5 O8 124.3(6) . . ?
O10 B5 O9 115.9(5) . . ?
O2 B6 Li1 56.7(3) 3_556 4_565 ?
O5 B6 Li1 108.0(5) 3_556 4_565 ?
O5 B6 O2 110.1(5) 3_556 3_556 ?
O10 B6 Li1 142.3(5) . 4_565 ?
O10 B6 O2 107.2(5) . 3_556 ?
O10 B6 O5 109.7(5) . 3_556 ?
O11 B6 Li1 52.7(3) . 4_565 ?
O11 B6 O2 105.4(5) . 3_556 ?
O11 B6 O5 111.0(5) . 3_556 ?
O11 B6 O10 113.2(5) . . ?
O12 B7 O11 120.2(5) . . ?
O13 B7 O11 120.5(5) . . ?
O13 B7 O12 119.2(5) . . ?
O7 B8 Li1 49.6(4) 3_646 3_656 ?
O13 B8 Li1 58.1(3) . 3_656 ?
O13 B8 O7 105.4(5) . 3_646 ?
O14 B8 Li1 113.6(5) . 3_656 ?
O14 B8 O7 111.4(5) . 3_646 ?
O14 B8 O13 111.2(4) . . ?
O15 B8 Li1 136.1(6) 3_646 3_656 ?
O15 B8 O7 109.3(4) 3_646 3_646 ?
O15 B8 O13 109.4(5) 3_646 . ?
O15 B8 O14 110.0(5) 3_646 . ?
O12 B9 Sr1 170.1(4) . . ?
O14 B9 Sr1 51.1(3) . . ?
O14 B9 O12 119.5(5) . . ?
O15 B9 Sr1 63.8(3) . . ?
O15 B9 O12 125.6(5) . . ?
O15 B9 O14 114.9(5) . . ?
B1 O1 Li1 130.2(5) . . ?
B3 O1 Li1 98.2(5) 2_566 . ?
B3 O1 B1 123.3(4) 2_566 . ?
B1 O2 Li1 109.4(5) . 2_456 ?
B6 O2 Li1 88.2(4) 3_546 2_456 ?
B6 O2 B1 123.5(5) 3_546 . ?
B1 O3 Sr1 135.2(3) . 2_466 ?
B2 O3 Sr1 103.2(4) . 2_466 ?
B2 O3 B1 120.5(5) . . ?
B2 O4 Sr1 92.1(3) . 2_466 ?
B3 O4 Sr1 124.6(4) . 2_466 ?
B3 O4 B2 126.4(5) . . ?
B2 O5 Sr1 119.3(4) . 1_455 ?
B6 O5 Sr1 117.3(3) 3_546 1_455 ?
B6 O5 B2 123.5(5) 3_546 . ?
B3 O6 Li1 83.4(5) . 2_466 ?
B4 O6 Li1 106.3(5) . 2_466 ?
B4 O6 B3 124.3(5) . . ?
B4 O7 Li1 126.8(5) . 1_565 ?
B8 O7 Li1 95.6(4) 3_656 1_565 ?
B8 O7 B4 131.4(5) 3_656 . ?
B4 O8 Sr1 125.2(3) . 3_656 ?
B5 O8 Sr1 115.9(4) . 3_656 ?
B5 O8 B4 118.6(5) . . ?
B3 O9 Sr1 121.7(3) . 1_455 ?
B5 O9 Sr1 112.7(4) . 1_455 ?
B5 O9 B3 124.8(5) . . ?
B6 O10 B5 140.7(5) . . ?
B6 O11 Li1 92.4(5) . 4_565 ?
B7 O11 Li1 127.9(5) . 4_565 ?
B7 O11 B6 137.0(5) . . ?
B7 O12 Sr1 119.4(3) . 3_656 ?
B9 O12 Sr1 123.0(3) . 3_656 ?
B9 O12 B7 117.4(4) . . ?
B7 O13 Li1 108.3(6) . 3_656 ?
B8 O13 Li1 87.8(4) . 3_656 ?
B8 O13 B7 123.3(5) . . ?
B8 O14 Sr1 131.8(3) . . ?
B9 O14 Sr1 102.8(3) . . ?
B9 O14 B8 124.6(4) . . ?
B8 O15 Sr1 133.1(4) 3_656 . ?
B9 O15 Sr1 90.1(3) . . ?
B9 O15 B8 133.9(5) . 3_656 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00000(5)
2 0.00000(5)

####################################################################### 
# 
# 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_mo_lkt20210523001_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2123508'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B18 Li2 O30 Pb2'
_chemical_formula_sum            'B18 Li2 O30 Pb2'
_chemical_formula_weight         1102.88
_chemical_absolute_configuration ad
_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'
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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, z+1/2'
5 'y, -x+y, z+1/2'
6 'x-y, x, z+1/2'

_cell_length_a                   8.9237(2)
_cell_length_b                   8.9237(2)
_cell_length_c                   8.4883(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     585.38(2)
_cell_formula_units_Z            0.99996
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.64
_exptl_absorpt_coefficient_mu    14.503
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4551
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.6106.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8060
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.64
_diffrn_ambient_temperature      303.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                748
_reflns_number_total             771
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_coef       0.0138(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         771
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0105
_refine_ls_R_factor_gt           0.0097
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0239
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Li1 Li 1.0000 1.0000 0.9155(19) 0.0107(18) Uani 1 d . . 3 S T P
Pb1 Pb 0.6667 0.3333 0.18066(7) 0.01226(8) Uani 1 d . . 3 S T P
B1 B 0.6750(4) 0.7654(4) 0.9301(5) 0.0106(6) Uani 1 d . . 1 . . .
B2 B 0.7847(4) 0.7491(4) 0.6596(4) 0.0113(7) Uani 1 d . . 1 . . .
B3 B 0.5863(5) 0.5356(5) 0.4778(4) 0.0123(7) Uani 1 d . . 1 . . .
O1 O 0.9199(3) 0.7726(3) 0.5714(2) 0.0129(4) Uani 1 d . . 1 . . .
O2 O 0.7221(3) 0.5479(3) 0.3909(2) 0.0125(4) Uani 1 d . . 1 . . .
O3 O 0.8056(3) 0.8119(3) 0.8076(2) 0.0120(4) Uani 1 d . . 1 . . .
O4 O 0.6186(3) 0.6483(3) 0.6013(3) 0.0164(4) Uani 1 d . . 1 . . .
O5 O 0.4196(2) 0.4203(2) 0.4498(3) 0.0133(4) Uani 1 d . . 1 . . .


_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
Li1 B1 2.596(3) 3_675 ?
Li1 B1 2.596(3) 2_765 ?
Li1 B1 2.596(3) . ?
Li1 O1 2.220(10) 4_775 ?
Li1 O1 2.220(10) 6_655 ?
Li1 O1 2.220(10) 5_565 ?
Li1 O3 1.938(8) . ?
Li1 O3 1.938(8) 2_765 ?
Li1 O3 1.938(8) 3_675 ?
Pb1 O2 2.479(2) 3_665 ?
Pb1 O2 2.479(2) 2_655 ?
Pb1 O2 2.479(2) . ?
Pb1 O4 2.716(2) 5_554 ?
Pb1 O4 2.716(2) 6_654 ?
Pb1 O4 2.716(2) 4_664 ?
B1 O1 1.458(4) 5_565 ?
B1 O2 1.516(4) 5_565 ?
B1 O3 1.458(4) . ?
B1 O5 1.445(3) 4_665 ?
B2 O1 1.344(4) . ?
B2 O3 1.350(4) . ?
B2 O4 1.385(4) . ?
B3 O2 1.375(4) . ?
B3 O4 1.380(4) . ?
B3 O5 1.341(4) . ?
O1 Li1 2.220(10) 4_774 ?
O1 B1 1.458(4) 6_654 ?
O2 B1 1.516(4) 6_654 ?
O4 Pb1 2.716(2) 4_665 ?
O5 B1 1.445(3) 4_664 ?

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
B1 Li1 B1 119.78(6) . 2_765 ?
B1 Li1 B1 119.78(6) 3_675 2_765 ?
B1 Li1 B1 119.78(6) . 3_675 ?
O1 Li1 B1 108.3(3) 6_655 . ?
O1 Li1 B1 115.4(4) 4_775 . ?
O1 Li1 B1 34.13(10) 6_655 2_765 ?
O1 Li1 B1 108.3(3) 4_775 2_765 ?
O1 Li1 B1 34.13(10) 5_565 . ?
O1 Li1 B1 115.4(4) 5_565 2_765 ?
O1 Li1 B1 115.4(4) 6_655 3_675 ?
O1 Li1 B1 108.3(3) 5_565 3_675 ?
O1 Li1 B1 34.13(10) 4_775 3_675 ?
O1 Li1 O1 88.1(5) 4_775 6_655 ?
O1 Li1 O1 88.1(5) 6_655 5_565 ?
O1 Li1 O1 88.1(5) 4_775 5_565 ?
O3 Li1 B1 105.4(2) . 2_765 ?
O3 Li1 B1 129.3(4) 2_765 . ?
O3 Li1 B1 105.4(2) 3_675 . ?
O3 Li1 B1 129.3(4) 3_675 2_765 ?
O3 Li1 B1 129.3(4) . 3_675 ?
O3 Li1 B1 33.73(11) . . ?
O3 Li1 B1 33.73(11) 3_675 3_675 ?
O3 Li1 B1 33.73(11) 2_765 2_765 ?
O3 Li1 B1 105.4(2) 2_765 3_675 ?
O3 Li1 O1 114.88(13) 3_675 5_565 ?
O3 Li1 O1 114.88(13) 2_765 4_775 ?
O3 Li1 O1 144.4(2) 3_675 6_655 ?
O3 Li1 O1 144.4(2) 2_765 5_565 ?
O3 Li1 O1 114.88(13) . 6_655 ?
O3 Li1 O1 144.4(2) . 4_775 ?
O3 Li1 O1 67.13(11) 2_765 6_655 ?
O3 Li1 O1 67.14(11) 3_675 4_775 ?
O3 Li1 O1 67.13(11) . 5_565 ?
O3 Li1 O3 99.5(5) 3_675 2_765 ?
O3 Li1 O3 99.5(5) . 2_765 ?
O3 Li1 O3 99.5(5) . 3_675 ?
O2 Pb1 O2 73.92(7) 3_665 . ?
O2 Pb1 O2 73.92(7) 3_665 2_655 ?
O2 Pb1 O2 73.92(7) 2_655 . ?
O2 Pb1 O4 87.89(7) . 4_664 ?
O2 Pb1 O4 74.61(6) . 6_654 ?
O2 Pb1 O4 74.61(6) 2_655 4_664 ?
O2 Pb1 O4 146.93(7) . 5_554 ?
O2 Pb1 O4 146.93(7) 3_665 4_664 ?
O2 Pb1 O4 87.89(7) 3_665 6_654 ?
O2 Pb1 O4 146.93(7) 2_655 6_654 ?
O2 Pb1 O4 87.89(7) 2_655 5_554 ?
O2 Pb1 O4 74.61(6) 3_665 5_554 ?
O4 Pb1 O4 114.06(4) 5_554 4_664 ?
O4 Pb1 O4 114.06(4) 5_554 6_654 ?
O4 Pb1 O4 114.06(4) 6_654 4_664 ?
O1 B1 Li1 58.7(4) 5_565 . ?
O1 B1 O2 110.1(2) 5_565 5_565 ?
O1 B1 O3 104.8(2) 5_565 . ?
O2 B1 Li1 115.8(2) 5_565 . ?
O3 B1 Li1 47.5(4) . . ?
O3 B1 O2 112.1(3) . 5_565 ?
O5 B1 Li1 134.98(19) 4_665 . ?
O5 B1 O1 111.6(3) 4_665 5_565 ?
O5 B1 O2 108.8(2) 4_665 5_565 ?
O5 B1 O3 109.6(2) 4_665 . ?
O1 B2 O3 121.8(3) . . ?
O1 B2 O4 119.2(3) . . ?
O3 B2 O4 118.9(3) . . ?
O2 B3 O4 119.7(3) . . ?
O5 B3 O2 124.2(3) . . ?
O5 B3 O4 116.1(3) . . ?
B1 O1 Li1 87.2(4) 6_654 4_774 ?
B2 O1 Li1 109.2(2) . 4_774 ?
B2 O1 B1 125.6(2) . 6_654 ?
B1 O2 Pb1 117.06(17) 6_654 . ?
B3 O2 Pb1 119.79(18) . . ?
B3 O2 B1 122.7(2) . 6_654 ?
B1 O3 Li1 98.7(4) . . ?
B2 O3 Li1 132.7(4) . . ?
B2 O3 B1 128.3(2) . . ?
B2 O4 Pb1 127.10(19) . 4_665 ?
B3 O4 Pb1 111.87(19) . 4_665 ?
B3 O4 B2 120.7(3) . . ?
B3 O5 B1 133.4(2) . 4_664 ?


_olex2_submission_special_instructions 'No special instructions were received'
