# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_TOPAS_output
_database_code_depnum_ccdc_archive 'CCDC 2258222'
loop_
_audit_author_name
_audit_author_address
'Meng He'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;

_chemical_name_mineral           SO2@Al-ettb
_chemical_formula_weight         1028.65
_chemical_formula_sum            'C29 H14 Al3 O26.28 S5.14'
_chemical_formula_moiety         '2(C14.50 H7 Al1.50 O8), 5.14(S O2) '
_space_group_crystal_system      tetragonal
_symmetry_space_group_name_H-M   I4/mmm
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'-x, y, z'
'-y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'y, x, -z'
'y, x, z'
'x, -y, -z'
'x, -y, z'
'x, y, -z'
'-x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   21.3855(1)
_cell_length_b                   21.3855(1)
_cell_length_c                   27.7201(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12677.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    1.073
_pd_spec_mounting                packed
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_diffrn_ambient_temperature      298
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  DLS-i11
_diffrn_detector                 PSD
_pd_meas_scan_method             fixed
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82439
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        92
_pd_meas_2theta_range_inc        0.001
_computing_structure_refinement  TOPAS
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  Chebyshev
_refine_ls_goodness_of_fit_all   10.02898
_pd_proc_ls_prof_R_factor        2.02544
_pd_proc_ls_prof_wR_factor       2.88932
_pd_proc_ls_prof_wR_expected     0.28810
_refine_ls_R_factor_all          0.56943
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_parameters     95
_refine_ls_shift/su_max          0.0333
_pd_proc_number_of_points        38000
_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_inc        0.001
_pd_proc_wavelength              0.82439

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
S_1_1 S 32 0.344(10) 0.469(7) 0.661(6) 0.054(5) 8(6)
O_2_1 O 32 0.372(7) 0.474(5) 0.615(5) 0.054(5) 8(6)
O_3_1 O 32 0.285(11) 0.438(7) 0.666(12) 0.054(5) 8(6)
S_1_2 S 32 0.442(6) 0.472(13) 0.054(4) 0.204(7) 10(2)
O_2_2 O 32 0.417(3) 0.494(10) 0.099(3) 0.204(7) 10(2)
O_3_2 O 32 0.401(9) 0.462(15) 0.014(4) 0.204(7) 10(2)
S_1_3 S 32 0.991(4) 0.077(3) 0.343(3) 0.141(7) 10(3)
O_2_3 O 32 0.997(4) 0.029(2) 0.379(2) 0.141(7) 10(3)
O_3_3 O 32 0.979(4) 0.060(5) 0.294(2) 0.141(7) 10(3)
S_1_4 S 32 0.259(2) 0.719(4) 0.584(4) 0.132(3) 10(2)
O_2_4 O 32 0.223(2) 0.666(4) 0.570(3) 0.132(3) 10(2)
O_3_4 O 32 0.279(2) 0.725(7) 0.633(4) 0.132(3) 10(2)
S_1_5 S 32 0.904(2) 0.2291(12) 0.4395(18) 0.288(16) 10.0(18)
O_2_5 O 32 0.8457(18) 0.2097(11) 0.4602(14) 0.288(16) 10.0(18)
O_3_5 O 32 0.9604(18) 0.2222(12) 0.467(3) 0.288(16) 10.0(18)
S_1_6 S 16 0.590(6) 0 0.6860(17) 0.188(5) 10(3)
O_2_6 O 16 0.600(4) 0 0.7370(17) 0.188(5) 10(3)
O_3_6 O 16 0.642(8) 0 0.654(3) 0.188(5) 10(3)
S_1_7 S 32 0.3253(17) 0.4240(17) 0.0917(15) 0.372(17) 10.0(15)
O_2_7 O 32 0.3645(14) 0.3810(11) 0.0662(12) 0.372(17) 10.0(15)
O_3_7 O 32 0.303(2) 0.4791(17) 0.068(2) 0.372(17) 10.0(15)
Al1 Al 16 0.1754(4) 0.1754(4) 0.3250(6) 1 4.0(3)
Al2 Al 8 0.25 0.25 0.25 1 4.0(3)
O8 O 16 0.1085(8) 0.1085(8) 0.3458(9) 1 5.5(4)
O9 O 32 0.1388(7) 0.2242(7) 0.3775(6) 1 5.5(4)
O12 O 16 0.2369(7) 0.2369(7) 0.3109(7) 1 5.5(4)
O10 O 32 0.2549(14) 0.1601(15) 0.2408(12) 1 8.5(6)
O11 O 32 0.2100(13) 0.1133(19) 0.2928(10) 1 8.5(6)
C10 C 32 0.2397(12) 0.1139(11) 0.2584(8) 1 5.3(4)
C11 C 32 0.2579(11) 0.05718(17) 0.2373(7) 1 5.3(4)
C12 C 16 0.2396(11) 0 0.2585(8) 1 5.3(4)
H12 H 16 0.214(2) 0 0.289(2) 1 6.3(5)
C13 C 32 0.2945(10) 0.05718(17) 0.1949(6) 1 5.3(4)
H13 H 32 0.3074(13) 0.098(3) 0.1799(11) 1 6.3(5)
C14 C 16 0.3127(10) 0 0.1737(6) 1 5.3(4)
C15 C 16 0.3529(9) 0 0.1272(4) 1 5.3(4)
C19 C 16 0.4261(8) 0 0.04240(13) 1 5.3(4)
C20 C 8 0.4627(8) 0 0 1 5.3(4)
C2 C 32 0.3981(9) -0.0472(3) 0.1198(4) 0.591(12) 5.3(4)
H2 H 32 0.4041(10) -0.081(2) 0.1446(16) 0.591(12) 6.3(5)
C3 C 32 0.3809(8) 0.0472(3) 0.0498(2) 0.409(12) 5.3(4)
H3 H 32 0.3748(10) 0.081(2) 0.0250(16) 0.409(12) 6.3(5)
C1 C 32 0.4346(8) -0.0472(3) 0.0774(3) 0.591(12) 5.3(4)
H1 H 32 0.467(2) -0.081(2) 0.0722(5) 0.591(12) 6.3(5)
C4 C 32 0.3443(9) 0.0472(3) 0.0922(3) 0.409(12) 5.3(4)
H4 H 32 0.312(2) 0.081(2) 0.0974(5) 0.409(12) 6.3(5)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S_1_1 S_1_1 1.3(3) 1_555 14_565
S_1_1 O_2_1 1.88(15) 1_555 14_565
O_2_1 O_2_1 1.1(2) 1_555 14_565
O_2_1 S_1_1 1.88(15) 1_555 14_565
O_3_1 C13 1.88(15) 1_555 18_555
S_1_2 S_1_2 0.9(4) 1_555 12_555
S_1_2 S_1_2 1.2(5) 1_555 14_565
S_1_2 O_2_2 1.54(18) 1_555 14_565
S_1_2 O_3_2 1.9(3) 1_555 12_555
S_1_2 S_1_2 1.9(3) 1_555 8_655
S_1_2 S_1_2 1.9(3) 1_555 10_565
S_1_2 O_3_2 2.0(4) 1_555 14_565
S_1_2 O_2_2 2.0(3) 1_555 12_555
S_1_2 O_2_3 2.05(14) 1_555 23_545
S_1_2 O_2_3 2.08(14) 1_555 21_565
S_1_2 O_3_2 2.1(2) 1_555 15_555
S_1_2 O_2_2 2.19(14) 1_555 8_655
S_1_2 O_2_3 2.21(14) 1_555 29_455
S_1_2 S_1_2 2.5(3) 1_555 4_655
S_1_2 S_1_2 2.6(5) 1_555 6_665
O_2_2 O_2_3 1.32(9) 1_555 23_545
O_2_2 O_2_3 1.33(9) 1_555 21_565
O_2_2 S_1_2 1.54(18) 1_555 14_565
O_2_2 S_1_3 1.62(12) 1_555 23_545
O_2_2 S_1_3 1.66(12) 1_555 21_565
O_2_2 S_1_2 2.0(3) 1_555 12_555
O_2_2 S_1_2 2.19(14) 1_555 10_565
O_3_2 O_3_2 1.6(6) 1_555 14_565
O_3_2 O_3_2 1.8(6) 1_555 13_565
O_3_2 O_3_2 1.8(5) 1_555 12_555
O_3_2 S_1_2 1.9(3) 1_555 12_555
O_3_2 S_1_2 2.0(4) 1_555 14_565
O_3_2 S_1_2 2.1(2) 1_555 15_555
S_1_3 O_2_3 1.450(18) 1_555 4_755
S_1_3 O_3_3 1.55(6) 1_555 4_755
S_1_3 O_2_2 1.62(12) 1_555 25_555
S_1_3 O_2_2 1.66(12) 1_555 21_655
S_1_3 O_2_3 1.90(10) 1_555 6_665
S_1_3 O_2_3 2.01(8) 1_555 8_645
S_1_3 O_2_3 2.03(7) 1_555 10_665
S_1_3 S_1_3 2.03(15) 1_555 6_665
S_1_3 O_3_3 2.10(15) 1_555 6_665
S_1_3 O_2_3 2.13(11) 1_555 12_645
S_1_3 S_1_3 2.33(9) 1_555 8_645
S_1_3 S_1_3 2.33(9) 1_555 10_665
S_1_3 S_1_3 2.60(14) 1_555 12_645
O_2_3 O_2_3 0.95(13) 1_555 12_645
O_2_3 O_2_3 1.22(10) 1_555 14_555
O_2_3 O_2_3 1.23(10) 1_555 2_755
O_2_3 O_2_2 1.32(9) 1_555 25_555
O_2_3 O_2_2 1.33(9) 1_555 21_655
O_2_3 S_1_3 1.450(18) 1_555 4_755
O_2_3 S_1_3 1.90(10) 1_555 6_665
O_2_3 S_1_3 2.01(8) 1_555 10_665
O_2_3 S_1_3 2.03(7) 1_555 8_645
O_2_3 S_1_2 2.05(14) 1_555 25_555
O_2_3 S_1_2 2.08(14) 1_555 21_655
O_2_3 S_1_3 2.13(11) 1_555 12_645
O_2_3 S_1_2 2.21(14) 1_555 29_555
O_3_3 O_3_3 0.90(16) 1_555 4_755
O_3_3 O_3_3 1.2(2) 1_555 6_665
O_3_3 S_1_3 1.55(6) 1_555 4_755
O_3_3 S_1_3 2.10(15) 1_555 6_665
S_1_4 O_3_4 1.40(4) 1_555 6_665
S_1_4 O_2_4 2.08(12) 1_555 6_665
O_2_4 S_1_4 2.08(12) 1_555 6_665
O_3_4 S_1_4 1.40(4) 1_555 6_665
S_1_5 S_1_7 1.51(5) 1_555 25_555
S_1_5 O_3_7 1.76(6) 1_555 25_555
S_1_5 O9 1.95(5) 1_555 4_655
S_1_5 O_2_7 2.07(4) 1_555 25_555
O_2_5 O_2_5 1.67(6) 1_555 6_665
O_3_5 O_3_7 1.17(10) 1_555 25_555
O_3_5 O_3_5 1.69(8) 1_555 4_755
O_3_5 O_3_7 1.70(7) 1_555 21_655
O_3_5 S_1_7 2.06(8) 1_555 25_555
S_1_7 S_1_5 1.51(5) 1_555 23_545
S_1_7 O_2_7 1.88(5) 1_555 12_555
S_1_7 O9 1.91(5) 1_555 21_555
S_1_7 O_3_5 2.06(8) 1_555 23_545
O_2_7 S_1_7 1.88(5) 1_555 12_555
O_2_7 S_1_5 2.07(4) 1_555 23_545
O_3_7 O_3_5 1.17(10) 1_555 23_545
O_3_7 O_3_5 1.70(7) 1_555 21_565
O_3_7 S_1_5 1.76(6) 1_555 23_545
Al1 O11 1.76(4) 1_555 1_555
Al1 O11 1.76(4) 1_555 12_555
Al1 O12 1.90(2) 1_555 1_555
Al1 O9 1.95(2) 1_555 12_555
Al1 O9 1.95(2) 1_555 1_555
Al1 O8 2.10(3) 1_555 1_555
Al1 Al2 3.067(14) 1_555 1_555
Al2 O12 1.73(2) 1_555 1_555
Al2 O12 1.73(2) 1_555 21_555
Al2 O10 1.94(4) 1_555 32_555
Al2 O10 1.94(4) 1_555 21_555
Al2 O10 1.94(4) 1_555 1_555
Al2 O10 1.94(4) 1_555 12_555
Al2 Al1 3.067(14) 1_555 21_555
Al2 Al1 3.067(14) 1_555 1_555
O8 Al1 2.10(3) 1_555 1_555
O9 S_1_7 1.91(5) 1_555 21_555
O9 S_1_5 1.95(5) 1_555 4_655
O9 Al1 1.95(2) 1_555 1_555
O12 Al2 1.73(2) 1_555 1_555
O12 Al1 1.90(2) 1_555 1_555
O10 C10 1.149(18) 1_555 1_555
O10 Al2 1.94(4) 1_555 1_555
O11 C10 1.149(18) 1_555 1_555
O11 Al1 1.76(4) 1_555 1_555
C10 O11 1.149(18) 1_555 1_555
C10 O10 1.149(18) 1_555 1_555
C10 C11 1.40(3) 1_555 1_555
C11 C10 1.40(3) 1_555 1_555
C11 C13 1.412(4) 1_555 1_555
C11 C12 1.412(4) 1_555 1_555
C12 H12 1.00(6) 1_555 1_555
C12 C11 1.412(4) 1_555 14_555
C12 C11 1.412(4) 1_555 1_555
H12 C12 1.00(6) 1_555 1_555
C13 H13 1.00(6) 1_555 1_555
C13 C14 1.412(4) 1_555 1_555
C13 C11 1.412(4) 1_555 1_555
C13 O_3_1 1.88(15) 1_555 18_554
H13 C13 1.00(6) 1_555 1_555
C14 C13 1.412(4) 1_555 14_555
C14 C13 1.412(4) 1_555 1_555
C14 C15 1.550(13) 1_555 1_555
C15 C2 1.412(4) 1_555 1_555
C15 C2 1.412(4) 1_555 14_555
C15 C4 1.412(4) 1_555 14_555
C15 C4 1.412(4) 1_555 1_555
C15 C14 1.550(13) 1_555 1_555
C19 C3 1.412(4) 1_555 14_555
C19 C1 1.412(4) 1_555 1_555
C19 C3 1.412(4) 1_555 1_555
C19 C20 1.412(4) 1_555 1_555
C19 C1 1.412(4) 1_555 14_555
C20 C19 1.412(4) 1_555 1_555
C20 C19 1.412(4) 1_555 13_555
C20 C20 1.60(3) 1_555 2_655
C2 H2 1.00(6) 1_555 1_555
C2 C4 1.381(14) 1_555 14_555
C2 C15 1.412(4) 1_555 1_555
C2 C1 1.412(4) 1_555 1_555
C2 C3 1.975(11) 1_555 14_555
C2 C2 2.018(11) 1_555 14_555
H2 C2 1.00(6) 1_555 1_555
C3 H3 1.00(6) 1_555 1_555
C3 C1 1.381(14) 1_555 14_555
C3 C19 1.412(4) 1_555 1_555
C3 C4 1.412(4) 1_555 1_555
C3 C2 1.975(11) 1_555 14_555
C3 C3 2.018(11) 1_555 14_555
H3 C3 1.00(6) 1_555 1_555
C1 H1 1.00(6) 1_555 1_555
C1 C3 1.381(14) 1_555 14_555
C1 C2 1.412(4) 1_555 1_555
C1 C19 1.412(4) 1_555 1_555
C1 C4 1.975(11) 1_555 14_555
C1 C1 2.018(11) 1_555 14_555
H1 C1 1.00(6) 1_555 1_555
C4 H4 1.00(6) 1_555 1_555
C4 C2 1.381(14) 1_555 14_555
C4 C3 1.412(4) 1_555 1_555
C4 C15 1.412(4) 1_555 1_555
C4 C1 1.975(11) 1_555 14_555
C4 C4 2.018(11) 1_555 14_555
H4 C4 1.00(6) 1_555 1_555


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_2
_geom_angle_site_symmetry_3
O_2_1 S_1_1 O_3_1 130.9(15) 14_565 1_555 1_555
O_3_1 S_1_1 O_2_1 103(7) 14_565 1_555 1_555
C13 O_3_1 S_1_1 143(15) 18_555 1_555 1_555
S_1_1 O_3_1 C13 117(12) 14_565 1_555 18_555
C13 O_3_1 S_1_1 97(6) 20_555 1_555 1_555
O_2_2 S_1_2 O_3_2 118.9(17) 14_565 1_555 1_555
O_3_2 S_1_2 O_2_2 157(18) 12_555 1_555 14_565
O_3_2 S_1_2 O_2_2 147(8) 12_555 1_555 1_555
O_3_2 S_1_2 O_2_2 95(12) 14_565 1_555 1_555
O_2_2 S_1_2 O_3_2 170(14) 12_555 1_555 14_565
O_2_2 S_1_2 O_3_2 136(9) 12_555 1_555 1_555
O_2_3 S_1_2 O_3_2 117(18) 23_545 1_555 14_565
O_2_3 S_1_2 O_3_2 132(15) 23_545 1_555 12_555
O_2_3 S_1_2 O_3_2 159(4) 23_545 1_555 1_555
O_2_3 S_1_2 O_3_2 114(18) 21_565 1_555 14_565
O_2_3 S_1_2 O_3_2 135(15) 21_565 1_555 12_555
O_2_3 S_1_2 O_3_2 158(4) 21_565 1_555 1_555
O_3_2 S_1_2 O_2_3 166(7) 15_555 1_555 21_565
O_3_2 S_1_2 O_2_3 168(6) 15_555 1_555 23_545
O_3_2 S_1_2 O_2_2 136(7) 15_555 1_555 12_555
O_3_2 S_1_2 O_2_2 129(4) 15_555 1_555 14_565
O_3_2 S_1_2 O_2_2 131(2) 15_555 1_555 1_555
O_2_2 S_1_2 O_3_2 136(7) 8_655 1_555 15_555
O_2_2 S_1_2 O_3_2 165(18) 8_655 1_555 14_565
O_2_2 S_1_2 O_3_2 138(10) 8_655 1_555 1_555
O_2_3 S_1_2 O_3_2 171(6) 29_455 1_555 15_555
O_2_3 S_1_2 O_3_2 135(19) 29_455 1_555 14_565
O_2_3 S_1_2 O_3_2 112(14) 29_455 1_555 12_555
O_2_3 S_1_2 O_3_2 169(8) 29_455 1_555 1_555
O_2_3 S_1_2 O_3_2 169(5) 32_655 1_555 15_555
O_2_3 S_1_2 O_3_2 135(19) 32_655 1_555 14_565
O_2_3 S_1_2 O_3_2 110(14) 32_655 1_555 12_555
O_2_3 S_1_2 O_3_2 171(9) 32_655 1_555 1_555
O_3_2 S_1_2 O_2_3 122(14) 11_555 1_555 32_655
O_3_2 S_1_2 O_2_3 124(14) 11_555 1_555 29_455
O_3_2 S_1_2 O_2_2 90(12) 11_555 1_555 8_655
O_3_2 S_1_2 O_2_3 147(14) 11_555 1_555 21_565
O_3_2 S_1_2 O_2_3 144(15) 11_555 1_555 23_545
O_3_2 S_1_2 O_2_2 91(14) 11_555 1_555 12_555
O_3_2 S_1_2 O_2_2 167(14) 11_555 1_555 14_565
O_3_2 S_1_2 O_2_2 159(9) 11_555 1_555 1_555
O_2_3 S_1_2 O_3_2 142(11) 31_455 1_555 11_555
O_2_3 S_1_2 O_3_2 156(7) 31_455 1_555 15_555
O_2_3 S_1_2 O_3_2 106(17) 31_455 1_555 14_565
O_2_3 S_1_2 O_3_2 135(13) 31_455 1_555 12_555
O_2_3 S_1_2 O_3_2 159(8) 31_455 1_555 1_555
O_3_2 S_1_2 O_2_3 116(16) 13_565 1_555 31_455
O_3_2 S_1_2 O_2_3 145(16) 13_565 1_555 32_655
O_3_2 S_1_2 O_2_3 145(17) 13_565 1_555 29_455
O_3_2 S_1_2 O_2_2 161(5) 13_565 1_555 8_655
O_3_2 S_1_2 O_2_3 127(17) 13_565 1_555 21_565
O_3_2 S_1_2 O_2_3 130(17) 13_565 1_555 23_545
O_3_2 S_1_2 O_2_2 167(7) 13_565 1_555 12_555
O_3_2 S_1_2 O_2_2 102(19) 13_565 1_555 14_565
O_3_2 S_1_2 O_2_2 110(10) 13_565 1_555 1_555
O_2_3 S_1_2 O_3_2 117(15) 19_655 1_555 13_565
O_2_3 S_1_2 O_3_2 140(11) 19_655 1_555 11_555
O_2_3 S_1_2 O_3_2 156(7) 19_655 1_555 15_555
O_2_3 S_1_2 O_3_2 107(17) 19_655 1_555 14_565
O_2_3 S_1_2 O_3_2 133(13) 19_655 1_555 12_555
O_2_3 S_1_2 O_3_2 160(8) 19_655 1_555 1_555
O_2_3 S_1_2 O_3_2 130(15) 27_545 1_555 13_565
O_2_3 S_1_2 O_3_2 123(12) 27_545 1_555 11_555
O_2_3 S_1_2 O_3_2 160(5) 27_545 1_555 15_555
O_2_3 S_1_2 O_3_2 123(18) 27_545 1_555 14_565
O_2_3 S_1_2 O_3_2 114(13) 27_545 1_555 12_555
O_2_3 S_1_2 O_3_2 173(5) 27_545 1_555 1_555
O_2_3 S_1_2 O_3_2 128(15) 25_565 1_555 13_565
O_2_3 S_1_2 O_3_2 124(12) 25_565 1_555 11_555
O_2_3 S_1_2 O_3_2 159(5) 25_565 1_555 15_555
O_2_3 S_1_2 O_3_2 120(17) 25_565 1_555 14_565
O_2_3 S_1_2 O_3_2 116(13) 25_565 1_555 12_555
O_2_3 S_1_2 O_3_2 172(6) 25_565 1_555 1_555
O_3_2 S_1_2 O_2_3 100(5) 8_655 1_555 19_655
O_3_2 S_1_2 O_2_3 102(5) 8_655 1_555 31_455
O_3_2 S_1_2 O_2_3 108(5) 8_655 1_555 21_565
O_3_2 S_1_2 O_2_3 106(5) 8_655 1_555 23_545
O_3_2 S_1_2 O_2_2 147(7) 8_655 1_555 14_565
O_3_2 S_1_2 O_2_2 143(5) 8_655 1_555 1_555
O_2_2 S_1_2 O_3_2 110(6) 10_565 1_555 8_655
O_2_2 S_1_2 O_3_2 90(14) 10_565 1_555 13_565
O_2_2 S_1_2 O_3_2 140(6) 10_565 1_555 11_555
O_2_2 S_1_2 O_3_2 129(5) 10_565 1_555 15_555
O_2_2 S_1_2 O_3_2 144(11) 10_565 1_555 12_555
O_2_2 S_1_2 O_3_2 134(7) 10_565 1_555 1_555
O_3_2 S_1_2 O_2_3 103(7) 10_565 1_555 32_655
O_3_2 S_1_2 O_2_3 104(8) 10_565 1_555 29_455
O_3_2 S_1_2 O_2_2 128(7) 10_565 1_555 8_655
O_3_2 S_1_2 O_2_3 90(9) 10_565 1_555 21_565
O_3_2 S_1_2 O_2_3 93(9) 10_565 1_555 23_545
O_3_2 S_1_2 O_2_2 133(7) 10_565 1_555 12_555
O_3_2 S_1_2 O_2_2 90(20) 10_565 1_555 14_565
O_3_2 S_1_2 O_2_2 94(11) 10_565 1_555 1_555
O_2_2 S_1_2 O_3_2 105(9) 6_665 1_555 8_655
O_2_2 S_1_2 O_3_2 91(12) 6_665 1_555 13_565
O_2_2 S_1_2 O_3_2 137(4) 6_665 1_555 11_555
O_2_2 S_1_2 O_3_2 130(5) 6_665 1_555 15_555
O_2_2 S_1_2 O_3_2 139(7) 6_665 1_555 12_555
O_2_2 S_1_2 O_3_2 136(6) 6_665 1_555 1_555
O_3_2 S_1_2 O_2_2 109(9) 7_655 1_555 6_665
O_3_2 S_1_2 O_2_2 114(5) 7_655 1_555 10_565
O_3_2 S_1_2 O_2_3 95(4) 7_655 1_555 25_565
O_3_2 S_1_2 O_2_3 94(4) 7_655 1_555 27_545
O_3_2 S_1_2 O_2_3 109(5) 7_655 1_555 19_655
O_3_2 S_1_2 O_2_3 112(5) 7_655 1_555 31_455
O_3_2 S_1_2 O_2_3 97(4) 7_655 1_555 32_655
O_3_2 S_1_2 O_2_3 99(4) 7_655 1_555 29_455
O_3_2 S_1_2 O_2_3 120(5) 7_655 1_555 21_565
O_3_2 S_1_2 O_2_3 118(5) 7_655 1_555 23_545
O_3_2 S_1_2 O_2_2 159(6) 7_655 1_555 14_565
O_3_2 S_1_2 O_2_2 156(6) 7_655 1_555 1_555
S_1_2 O_2_2 O_2_3 98(7) 1_555 1_555 21_565
S_1_2 O_2_2 O_2_3 96(7) 1_555 1_555 23_545
S_1_2 O_2_2 O_2_3 91(8) 14_565 1_555 21_565
S_1_2 O_2_2 O_2_3 93(7) 14_565 1_555 23_545
S_1_3 O_2_2 S_1_2 143(14) 23_545 1_555 14_565
S_1_3 O_2_2 S_1_2 145(7) 23_545 1_555 1_555
S_1_3 O_2_2 S_1_2 132(17) 21_565 1_555 14_565
S_1_3 O_2_2 S_1_2 152(6) 21_565 1_555 1_555
O_2_3 O_2_2 S_1_2 95(6) 29_455 1_555 14_565
O_2_3 O_2_2 S_1_2 95(7) 31_455 1_555 1_555
O_2_3 O_2_2 S_1_2 93(6) 32_655 1_555 14_565
S_1_2 O_2_2 S_1_3 132(10) 12_555 1_555 21_565
S_1_2 O_2_2 S_1_3 123(11) 12_555 1_555 23_545
O_2_3 O_2_2 S_1_2 93(6) 19_655 1_555 1_555
S_1_2 O_2_2 S_1_3 113(7) 10_565 1_555 21_565
S_1_2 O_2_2 S_1_3 123(6) 10_565 1_555 23_545
S_1_3 O_2_2 S_1_2 112(7) 29_455 1_555 10_565
S_1_3 O_2_2 S_1_2 123(8) 29_455 1_555 14_565
S_1_3 O_2_2 S_1_2 97(6) 29_455 1_555 1_555
S_1_3 O_2_2 S_1_2 112(6) 31_455 1_555 12_555
S_1_3 O_2_2 S_1_2 119(7) 31_455 1_555 1_555
S_1_2 O_2_2 S_1_3 92(5) 8_655 1_555 31_455
S_1_2 O_2_2 S_1_3 116(5) 8_655 1_555 21_565
S_1_2 O_2_2 S_1_3 110(5) 8_655 1_555 23_545
S_1_3 O_2_2 S_1_2 106(7) 32_655 1_555 10_565
S_1_3 O_2_2 S_1_2 117(7) 32_655 1_555 14_565
S_1_3 O_2_2 S_1_2 94(5) 32_655 1_555 1_555
S_1_2 O_2_2 S_1_3 93(4) 6_665 1_555 29_455
S_1_2 O_2_2 S_1_3 105(7) 6_665 1_555 21_565
S_1_2 O_2_2 S_1_3 112(7) 6_665 1_555 23_545
S_1_3 O_2_2 S_1_2 105(6) 19_655 1_555 12_555
S_1_3 O_2_2 S_1_2 114(6) 19_655 1_555 1_555
O_2_3 S_1_3 O_3_3 120.1(9) 4_755 1_555 1_555
O_3_3 S_1_3 O_2_3 111(5) 4_755 1_555 4_755
O_3_3 S_1_3 O_2_3 113.5(17) 4_755 1_555 1_555
O_2_2 S_1_3 O_3_3 151(10) 25_555 1_555 4_755
O_2_2 S_1_3 O_3_3 167(5) 25_555 1_555 1_555
O_2_2 S_1_3 O_3_3 142(10) 21_655 1_555 4_755
O_2_2 S_1_3 O_3_3 170(3) 21_655 1_555 1_555
O_2_3 S_1_3 O_3_3 110.7(15) 6_665 1_555 4_755
O_2_3 S_1_3 O_3_3 104(2) 6_665 1_555 1_555
O_2_3 S_1_3 O_3_3 108.7(14) 8_645 1_555 4_755
O_2_3 S_1_3 O_3_3 102.6(14) 8_645 1_555 1_555
O_2_3 S_1_3 O_3_3 95(3) 10_665 1_555 4_755
O_2_3 S_1_3 O_3_3 109.8(16) 10_665 1_555 1_555
O_3_3 S_1_3 O_2_3 95(4) 6_665 1_555 10_665
O_3_3 S_1_3 O_2_2 141(7) 6_665 1_555 21_655
O_3_3 S_1_3 O_2_2 135(8) 6_665 1_555 25_555
O_3_3 S_1_3 O_2_3 98(6) 6_665 1_555 4_755
O_3_3 S_1_3 O_2_3 95(4) 6_665 1_555 1_555
O_2_3 S_1_3 O_3_3 93(2) 12_645 1_555 6_665
O_2_3 S_1_3 O_3_3 94(4) 12_645 1_555 4_755
O_2_3 S_1_3 O_3_3 107.9(13) 12_645 1_555 1_555
O_3_3 S_1_3 O_2_3 91(3) 10_665 1_555 6_665
O_3_3 S_1_3 O_2_2 119(7) 10_665 1_555 21_655
O_3_3 S_1_3 O_2_2 127(7) 10_665 1_555 25_555
O_2_3 S_1_3 O_3_3 96.7(16) 14_555 1_555 4_755
O_2_3 S_1_3 O_3_3 99.3(14) 14_555 1_555 1_555
O_2_3 S_1_3 O_3_3 95(3) 2_755 1_555 4_755
O_2_3 S_1_3 O_3_3 99.8(16) 2_755 1_555 1_555
O_2_2 S_1_3 O_3_3 116(5) 29_555 1_555 10_665
O_2_2 S_1_3 O_3_3 130(5) 29_555 1_555 4_755
O_2_2 S_1_3 O_3_3 109(3) 29_555 1_555 1_555
O_3_3 S_1_3 O_2_2 129(4) 8_645 1_555 21_655
O_3_3 S_1_3 O_2_2 125(5) 8_645 1_555 25_555
O_2_2 S_1_3 O_3_3 111(4) 31_545 1_555 10_665
O_2_2 S_1_3 O_3_3 125(4) 31_545 1_555 4_755
O_2_2 S_1_3 O_3_3 107(3) 31_545 1_555 1_555
O_3_3 S_1_3 O_2_2 96(4) 12_645 1_555 31_545
O_3_3 S_1_3 O_2_2 100(4) 12_645 1_555 29_555
O_3_3 S_1_3 O_2_2 114(6) 12_645 1_555 21_655
O_3_3 S_1_3 O_2_2 120(6) 12_645 1_555 25_555
O_2_2 S_1_3 O_3_3 98(4) 32_655 1_555 8_645
O_2_2 S_1_3 O_3_3 114(4) 32_655 1_555 6_665
O_2_2 S_1_3 O_3_3 95(6) 32_655 1_555 4_755
O_2_2 S_1_3 O_3_3 121(3) 32_655 1_555 1_555
O_2_2 S_1_3 O_3_3 94(4) 19_645 1_555 8_645
O_2_2 S_1_3 O_3_3 110(4) 19_645 1_555 6_665
O_2_2 S_1_3 O_3_3 93(5) 19_645 1_555 4_755
O_2_2 S_1_3 O_3_3 118(3) 19_645 1_555 1_555
O_2_2 O_2_3 S_1_3 125(9) 29_555 1_555 4_755
O_2_2 O_2_3 S_1_3 109(5) 29_555 1_555 1_555
S_1_3 O_2_3 O_2_2 124(9) 6_665 1_555 21_655
S_1_3 O_2_3 O_2_2 113(9) 6_665 1_555 25_555
O_2_2 O_2_3 S_1_3 130(9) 31_545 1_555 4_755
O_2_2 O_2_3 S_1_3 114(5) 31_545 1_555 1_555
O_2_2 O_2_3 S_1_3 151(6) 32_655 1_555 6_665
O_2_2 O_2_3 S_1_3 103(9) 32_655 1_555 4_755
O_2_2 O_2_3 S_1_3 118(5) 32_655 1_555 1_555
S_1_3 O_2_3 O_2_2 145(6) 10_665 1_555 31_545
S_1_3 O_2_3 O_2_2 152(7) 10_665 1_555 29_555
S_1_3 O_2_3 O_2_2 106(10) 10_665 1_555 21_655
S_1_3 O_2_3 O_2_2 117(10) 10_665 1_555 25_555
S_1_3 O_2_3 O_2_2 140(6) 8_645 1_555 32_655
S_1_3 O_2_3 O_2_2 134(11) 8_645 1_555 21_655
S_1_3 O_2_3 O_2_2 123(11) 8_645 1_555 25_555
S_1_2 O_2_3 S_1_3 111(8) 25_555 1_555 8_645
S_1_2 O_2_3 S_1_3 137(9) 25_555 1_555 10_665
S_1_2 O_2_3 O_2_2 92(8) 25_555 1_555 32_655
S_1_2 O_2_3 S_1_3 109(8) 25_555 1_555 6_665
S_1_2 O_2_3 S_1_3 117(5) 25_555 1_555 4_755
S_1_2 O_2_3 S_1_3 113(5) 25_555 1_555 1_555
O_2_2 O_2_3 S_1_2 94(10) 19_645 1_555 25_555
O_2_2 O_2_3 S_1_3 134(6) 19_645 1_555 8_645
O_2_2 O_2_3 S_1_3 144(6) 19_645 1_555 6_665
O_2_2 O_2_3 S_1_3 107(9) 19_645 1_555 4_755
O_2_2 O_2_3 S_1_3 123(4) 19_645 1_555 1_555
S_1_2 O_2_3 S_1_3 144(8) 21_655 1_555 8_645
S_1_2 O_2_3 S_1_3 103(8) 21_655 1_555 10_665
S_1_2 O_2_3 O_2_2 96(10) 21_655 1_555 31_545
S_1_2 O_2_3 S_1_3 143(8) 21_655 1_555 6_665
S_1_2 O_2_3 O_2_2 94(8) 21_655 1_555 29_555
S_1_2 O_2_3 S_1_3 110(6) 21_655 1_555 4_755
S_1_2 O_2_3 S_1_3 116(5) 21_655 1_555 1_555
S_1_3 O_2_3 S_1_2 106(8) 12_645 1_555 21_655
S_1_3 O_2_3 S_1_2 139(8) 12_645 1_555 25_555
S_1_3 O_2_3 O_2_2 134(6) 12_645 1_555 31_545
S_1_3 O_2_3 O_2_2 142(6) 12_645 1_555 29_555
S_1_3 O_2_3 O_2_2 116(9) 12_645 1_555 21_655
S_1_3 O_2_3 O_2_2 127(9) 12_645 1_555 25_555
S_1_2 O_2_3 S_1_3 145(7) 29_555 1_555 12_645
S_1_2 O_2_3 O_2_2 102(6) 29_555 1_555 19_645
S_1_2 O_2_3 S_1_3 90(5) 29_555 1_555 8_645
S_1_2 O_2_3 S_1_3 150(6) 29_555 1_555 10_665
S_1_2 O_2_3 O_2_2 103(6) 29_555 1_555 32_655
S_1_2 O_2_3 S_1_3 90(5) 29_555 1_555 6_665
S_1_2 O_2_3 S_1_3 133(9) 29_555 1_555 4_755
S_1_2 O_2_3 S_1_3 122(7) 29_555 1_555 1_555
S_1_2 O_2_3 S_1_3 147(7) 32_655 1_555 8_645
S_1_2 O_2_3 O_2_2 103(6) 32_655 1_555 31_545
S_1_2 O_2_3 S_1_3 154(7) 32_655 1_555 6_665
S_1_2 O_2_3 O_2_2 104(7) 32_655 1_555 29_555
S_1_2 O_2_3 S_1_3 117(9) 32_655 1_555 4_755
S_1_2 O_2_3 S_1_3 129(7) 32_655 1_555 1_555
O_2_2 O_2_3 S_1_2 94(5) 27_545 1_555 21_655
O_2_2 O_2_3 S_1_2 93(5) 27_545 1_555 25_555
O_2_2 O_2_3 S_1_3 150(4) 27_545 1_555 4_755
O_2_2 O_2_3 S_1_3 150(4) 27_545 1_555 1_555
S_1_3 O_2_3 S_1_2 111(7) 14_555 1_555 32_655
S_1_3 O_2_3 S_1_2 108(7) 14_555 1_555 29_555
S_1_3 O_2_3 S_1_2 131(4) 14_555 1_555 21_655
S_1_3 O_2_3 S_1_2 129(4) 14_555 1_555 25_555
S_1_3 O_2_3 O_2_2 173(6) 14_555 1_555 21_655
S_1_3 O_2_3 O_2_2 172(7) 14_555 1_555 25_555
O_2_2 O_2_3 S_1_2 92(5) 23_645 1_555 21_655
O_2_2 O_2_3 S_1_2 95(5) 23_645 1_555 25_555
O_2_2 O_2_3 S_1_3 147(5) 23_645 1_555 4_755
O_2_2 O_2_3 S_1_3 151(4) 23_645 1_555 1_555
S_1_3 O_2_3 S_1_2 105(7) 2_755 1_555 32_655
S_1_3 O_2_3 S_1_2 113(8) 2_755 1_555 29_555
S_1_3 O_2_3 S_1_2 127(5) 2_755 1_555 21_655
S_1_3 O_2_3 S_1_2 132(5) 2_755 1_555 25_555
S_1_3 O_2_3 O_2_2 90(7) 2_755 1_555 29_555
S_1_3 O_2_3 O_2_2 165(10) 2_755 1_555 21_655
S_1_3 O_2_3 O_2_2 174(8) 2_755 1_555 25_555
S_1_2 O_2_3 S_1_3 122(6) 31_545 1_555 12_645
S_1_2 O_2_3 O_2_2 91(6) 31_545 1_555 19_645
S_1_2 O_2_3 S_1_3 131(5) 31_545 1_555 10_665
S_1_2 O_2_3 O_2_2 94(5) 31_545 1_555 32_655
S_1_2 O_2_3 S_1_3 159(8) 31_545 1_555 4_755
S_1_2 O_2_3 S_1_3 145(4) 31_545 1_555 1_555
S_1_2 O_2_3 O_2_2 98(11) 31_545 1_555 21_655
S_1_2 O_2_3 O_2_2 93(7) 31_545 1_555 25_555
S_1_2 O_2_3 S_1_3 124(5) 19_645 1_555 8_645
S_1_2 O_2_3 O_2_2 91(6) 19_645 1_555 31_545
S_1_2 O_2_3 S_1_3 134(6) 19_645 1_555 6_665
S_1_2 O_2_3 O_2_2 95(5) 19_645 1_555 29_555
S_1_2 O_2_3 S_1_3 137(8) 19_645 1_555 4_755
S_1_2 O_2_3 S_1_3 152(4) 19_645 1_555 1_555
S_1_2 O_2_3 O_2_2 90(6) 19_645 1_555 21_655
S_1_2 O_2_3 O_2_2 95(11) 19_645 1_555 25_555
S_1_2 O_2_3 S_1_3 103(5) 27_545 1_555 12_645
S_1_2 O_2_3 S_1_3 112(5) 27_545 1_555 10_665
S_1_2 O_2_3 S_1_3 93(7) 27_545 1_555 6_665
S_1_2 O_2_3 S_1_3 178(8) 27_545 1_555 4_755
S_1_2 O_2_3 S_1_3 163(6) 27_545 1_555 1_555
S_1_2 O_2_3 O_2_2 107(7) 27_545 1_555 21_655
S_1_2 O_2_3 O_2_2 105(7) 27_545 1_555 25_555
S_1_2 O_2_3 S_1_3 105(4) 23_645 1_555 8_645
S_1_2 O_2_3 S_1_3 90(6) 23_645 1_555 10_665
S_1_2 O_2_3 S_1_3 115(6) 23_645 1_555 6_665
S_1_2 O_2_3 S_1_3 155(10) 23_645 1_555 4_755
S_1_2 O_2_3 S_1_3 171(6) 23_645 1_555 1_555
S_1_2 O_2_3 O_2_2 103(7) 23_645 1_555 21_655
S_1_2 O_2_3 O_2_2 106(7) 23_645 1_555 25_555
O_2_4 S_1_4 O_3_4 115(8) 1_555 1_555 6_665
S_1_7 S_1_5 O_2_5 104.7(17) 25_555 1_555 1_555
O_3_7 S_1_5 O_2_5 137(2) 25_555 1_555 1_555
O9 S_1_5 O_3_7 108(3) 4_655 1_555 25_555
O9 S_1_5 O_3_5 149(2) 4_655 1_555 1_555
O_2_7 S_1_5 O_3_5 98.1(19) 25_555 1_555 1_555
O_2_7 S_1_5 O_3_5 102.7(15) 29_555 1_555 1_555
O_3_7 S_1_5 O_2_7 94(2) 21_655 1_555 29_555
O_3_7 S_1_5 O9 112(2) 21_655 1_555 4_655
O_3_7 S_1_5 O_2_5 142(2) 21_655 1_555 1_555
O_3_5 S_1_5 O_2_7 98.6(17) 15_556 1_555 29_555
O_3_5 S_1_5 O_2_7 96.8(19) 15_556 1_555 25_555
O_3_5 S_1_5 O9 173.3(12) 15_556 1_555 4_655
O_3_5 S_1_5 S_1_7 111(2) 15_556 1_555 25_555
O_2_5 S_1_5 O_3_5 98.2(13) 6_665 1_555 15_556
O_2_5 S_1_5 O_3_7 131.3(16) 6_665 1_555 21_655
O_2_5 S_1_5 O_3_7 124.0(19) 6_665 1_555 25_555
O_2_5 S_1_5 O_3_5 122.3(2) 6_665 1_555 1_555
O_3_5 S_1_5 O_2_5 135.8(5) 4_755 1_555 6_665
O_3_5 S_1_5 O_2_7 107.1(13) 4_755 1_555 29_555
O_3_5 S_1_5 O_2_7 101.6(16) 4_755 1_555 25_555
O_3_5 S_1_5 O9 132.2(17) 4_755 1_555 4_655
O_3_5 S_1_5 O_2_5 136.5(10) 4_755 1_555 1_555
O_2_5 S_1_5 O_3_5 99.1(8) 15_556 1_555 4_755
O_2_5 S_1_5 O_3_7 115(2) 15_556 1_555 21_655
O_2_5 S_1_5 O9 126.9(12) 15_556 1_555 4_655
O_2_5 S_1_5 O_3_7 115(3) 15_556 1_555 25_555
O_2_5 S_1_5 S_1_7 121.9(19) 15_556 1_555 25_555
O_3_7 O_3_5 S_1_5 112(4) 21_655 1_555 1_555
S_1_5 O_3_5 S_1_7 125.3(14) 15_556 1_555 25_555
S_1_5 O_3_5 O_3_7 148(3) 15_556 1_555 21_655
S_1_5 O_3_5 O_3_7 155(3) 15_556 1_555 25_555
O_3_7 O_3_5 S_1_7 136(2) 26_555 1_555 25_555
O_3_7 O_3_5 S_1_5 130(2) 26_555 1_555 1_555
S_1_5 O_3_5 O_3_7 96.9(14) 4_755 1_555 26_555
S_1_5 O_3_5 S_1_7 101(2) 4_755 1_555 25_555
S_1_7 O_3_5 O_3_7 109.4(18) 21_655 1_555 26_555
S_1_7 O_3_5 S_1_5 145.0(19) 21_655 1_555 15_556
S_1_7 O_3_5 S_1_5 115(3) 21_655 1_555 1_555
O_3_7 O_3_5 S_1_7 94.6(16) 22_655 1_555 21_655
O_3_7 O_3_5 S_1_7 141(2) 22_655 1_555 25_555
O_3_7 O_3_5 S_1_5 147(3) 22_655 1_555 1_555
O_2_7 S_1_7 S_1_5 94.6(16) 12_555 1_555 23_545
O_2_7 S_1_7 O_3_7 126.2(6) 12_555 1_555 1_555
O9 S_1_7 O_2_7 92.5(16) 21_555 1_555 12_555
O9 S_1_7 O_2_7 95.3(17) 21_555 1_555 1_555
O9 S_1_7 O_3_7 127.1(14) 21_555 1_555 1_555
O_3_5 S_1_7 O9 110(2) 23_545 1_555 21_555
O_3_5 S_1_7 O_2_7 105.8(19) 23_545 1_555 12_555
O_3_5 S_1_7 O_2_7 98(2) 23_545 1_555 1_555
O_3_7 S_1_7 O9 132.1(11) 14_565 1_555 21_555
O_3_7 S_1_7 O_2_7 130.7(5) 14_565 1_555 12_555
O_3_7 S_1_7 O_2_7 125.1(5) 14_565 1_555 1_555
O_3_5 S_1_7 O9 127.5(17) 21_565 1_555 21_555
O_3_5 S_1_7 O_2_7 123.1(18) 21_565 1_555 12_555
O_3_5 S_1_7 O_2_7 116(2) 21_565 1_555 1_555
S_1_5 O_2_7 S_1_7 146.5(19) 23_545 1_555 12_555
S_1_5 O_2_7 S_1_7 146(2) 29_455 1_555 1_555
S_1_7 O_3_7 O_3_5 105(3) 1_555 1_555 23_545
O_3_5 O_3_7 S_1_7 173(4) 21_565 1_555 1_555
S_1_5 O_3_7 O_3_5 120(5) 23_545 1_555 21_565
S_1_7 O_3_7 S_1_5 165(3) 14_565 1_555 23_545
S_1_7 O_3_7 O_3_5 131(3) 14_565 1_555 23_545
S_1_5 O_3_7 S_1_7 156(3) 21_565 1_555 1_555
S_1_5 O_3_7 O_3_5 98(3) 21_565 1_555 23_545
O_3_5 O_3_7 S_1_5 91(2) 24_544 1_555 21_565
O_3_5 O_3_7 S_1_7 117(2) 24_544 1_555 14_565
O_3_5 O_3_7 S_1_7 113.5(17) 24_544 1_555 1_555
O_3_5 O_3_7 S_1_5 102(3) 22_564 1_555 23_545
O_3_5 O_3_7 S_1_7 144(2) 22_564 1_555 1_555
O12 Al1 O11 97.3(12) 1_555 1_555 12_555
O12 Al1 O11 97.3(12) 1_555 1_555 1_555
O9 Al1 O12 93.6(8) 12_555 1_555 1_555
O9 Al1 O11 161.2(13) 12_555 1_555 12_555
O9 Al1 O12 93.6(8) 1_555 1_555 1_555
O9 Al1 O11 161.2(13) 1_555 1_555 1_555
O8 Al1 O12 176.0(13) 1_555 1_555 1_555
Al2 Al1 O8 153.2(10) 1_555 1_555 1_555
Al2 Al1 O9 115.8(6) 1_555 1_555 1_555
Al2 Al1 O9 115.8(6) 1_555 1_555 12_555
O10 Al2 O12 91.4(11) 32_555 1_555 1_555
O10 Al2 O12 91.4(11) 21_555 1_555 1_555
O10 Al2 O12 91.4(11) 1_555 1_555 21_555
O10 Al2 O12 91.4(11) 12_555 1_555 21_555
Al1 Al2 O10 113.4(11) 21_555 1_555 12_555
Al1 Al2 O10 113.4(11) 21_555 1_555 1_555
Al1 Al2 O12 145.9(7) 21_555 1_555 1_555
Al1 Al2 O10 113.4(11) 1_555 1_555 21_555
Al1 Al2 O10 113.4(11) 1_555 1_555 32_555
Al1 Al2 O12 145.9(7) 1_555 1_555 21_555
Al1 O9 S_1_5 150.8(13) 1_555 1_555 4_655
Al1 O9 S_1_7 108.6(15) 1_555 1_555 21_555
Al1 O12 Al2 115.2(12) 1_555 1_555 1_555
Al2 O10 C10 141(3) 1_555 1_555 1_555
Al1 O11 C10 130(3) 1_555 1_555 1_555
O10 C10 O11 121(3) 1_555 1_555 1_555
C11 C10 O10 119.4(17) 1_555 1_555 1_555
C11 C10 O11 119.4(17) 1_555 1_555 1_555
C13 C11 C10 120.1(12) 1_555 1_555 1_555
O_3_1 C13 C14 97(4) 18_554 1_555 1_555
O_3_1 C13 H13 91(9) 18_554 1_555 1_555
O_3_1 C13 H13 138(4) 20_544 1_555 1_555
C20 C19 C1 100.8(3) 2_655 1_555 14_555
C20 C19 C3 132.7(2) 2_655 1_555 1_555
C20 C19 C1 100.8(3) 2_655 1_555 1_555
C20 C19 C3 132.7(2) 2_655 1_555 14_555
C3 C19 C1 113.5(4) 15_555 1_555 14_555
C3 C19 C1 153.3(2) 15_555 1_555 1_555
C3 C19 C1 153.3(2) 13_555 1_555 14_555
C3 C19 C1 113.5(4) 13_555 1_555 1_555
C4 C2 H2 119.3(3) 14_555 1_555 1_555
C3 C2 C15 90.9(4) 14_555 1_555 1_555
C3 C2 H2 134.4(3) 14_555 1_555 1_555
C1 C2 H2 150.7(3) 14_555 1_555 1_555
H2 C2 C3 104.4(6) 14_555 1_555 14_555
H2 C2 C1 100.2(4) 14_555 1_555 1_555
H2 C2 C4 100.0(5) 14_555 1_555 14_555
C1 C3 H3 119.3(3) 14_555 1_555 1_555
C2 C3 C19 90.9(4) 14_555 1_555 1_555
C2 C3 H3 134.4(3) 14_555 1_555 1_555
H3 C3 C2 159.8(13) 15_555 1_555 14_555
H3 C3 C4 138.8(8) 15_555 1_555 1_555
H3 C3 C19 97.8(13) 15_555 1_555 1_555
H3 C3 C1 124.90(15) 15_555 1_555 14_555
C1 C3 H3 126.3(14) 1_555 1_555 15_555
C4 C3 H3 134.3(11) 14_555 1_555 15_555
C4 C3 H3 150.7(3) 14_555 1_555 1_555
H3 C3 C2 104.4(6) 14_555 1_555 14_555
H3 C3 C4 100.2(4) 14_555 1_555 1_555
H3 C3 C1 100.0(5) 14_555 1_555 14_555
C2 C3 H3 152.7(15) 1_555 1_555 15_555
C2 C3 H3 180.00(3) 1_555 1_555 1_555
C19 C3 C2 108.19(15) 13_555 1_555 1_555
C19 C3 C4 103.9(2) 13_555 1_555 14_555
C19 C3 C2 143.2(3) 13_555 1_555 14_555
C19 C3 C4 156.09(14) 13_555 1_555 1_555
C19 C3 C1 102.13(13) 13_555 1_555 14_555
C3 C1 H1 119.3(3) 14_555 1_555 1_555
C4 C1 C19 90.9(4) 14_555 1_555 1_555
C4 C1 H1 134.4(3) 14_555 1_555 1_555
H1 C1 C4 159.7(12) 4_655 1_555 14_555
H1 C1 C19 107.9(8) 4_655 1_555 1_555
H1 C1 C2 125.30(9) 4_655 1_555 1_555
H1 C1 C3 138.7(8) 4_655 1_555 14_555
C3 C1 H1 133.5(12) 1_555 1_555 4_655
C2 C1 H1 126.4(14) 14_555 1_555 4_655
C2 C1 H1 150.7(3) 14_555 1_555 1_555
H1 C1 C4 104.4(6) 14_555 1_555 14_555
H1 C1 C2 100.2(4) 14_555 1_555 1_555
H1 C1 C3 100.0(5) 14_555 1_555 14_555
C4 C1 H1 152.2(15) 1_555 1_555 4_655
C2 C4 H4 119.3(3) 14_555 1_555 1_555
C1 C4 C15 90.9(4) 14_555 1_555 1_555
C1 C4 H4 134.4(3) 14_555 1_555 1_555
C3 C4 H4 150.7(3) 14_555 1_555 1_555
H4 C4 C1 104.4(6) 14_555 1_555 14_555
H4 C4 C3 100.2(4) 14_555 1_555 1_555
H4 C4 C2 100.0(5) 14_555 1_555 14_555
C1 C4 H4 180.000(6) 1_555 1_555 1_555

# start Validation Reply Form
_vrf_PLAT430_TOPAS_output        
;
PROBLEM: Short Inter D...A Contact  S_1_3    ..O8       .       2.23 Ang.  
RESPONSE: Potential strong non-covalent interaction bewtween porous 
framework and guest SO2.
;
_vrf_PLAT601_TOPAS_output        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        565 Ang**3
RESPONSE: Structure contains void not favourably occupiable for guest 
molecules.
;
_vrf_PLAT340_TOPAS_output        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02043 Ang.  
RESPONSE: Structure refined on powder diffraction data with insufficient
resolution.
;
_vrf_PLAT369_TOPAS_output        
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C20      - C20_y    .       1.60 Ang.  
RESPONSE: Structure refined on powder diffraction data with insufficient
resolution.
;
_vrf_PLAT041_TOPAS_output        
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: H atoms on metaloxo cluster are not fully solved due to refinement
on x-ray powder diffraction data and structure contains disordered guest 
molecules.
;
_vrf_PLAT042_TOPAS_output        
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: H atoms on metaloxo cluster are not fully solved due to refinement
on x-ray powder diffraction data and structure contains disordered guest 
molecules.
;
_vrf_PLAT043_TOPAS_output        
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       4.26 Check 
RESPONSE: H atoms on metaloxo cluster are not fully solved due to refinement
on x-ray powder diffraction data and structure contains disordered guest 
molecules.
;
_vrf_PLAT241_TOPAS_output        
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O10 Check 
RESPONSE: Crystal structure refined from powder diffraction. Oxgen has 
lower x-ray diffraction cross-section hence larger atomic displacement.
;
_vrf_PLAT242_TOPAS_output        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Al1 Check 
RESPONSE: Crystal structure refined from powder diffraction. Al has
higher x-ray diffraction cross-section hence lower atomic displacement.
;
# end Validation Reply Form
_exptl_crystal_colour            'light yellow'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2303434'
loop_
_audit_author_name
_audit_author_address
'Liang Yu'
;Shenzhen Polytechnic University
China
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Al3 O16'
_chemical_formula_sum            'C29 H26 Al3 O16'
_chemical_formula_weight         711.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   21.5005(6)
_cell_length_b                   21.5005(6)
_cell_length_c                   28.4908(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13170.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.26
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1260 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.7671.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20369
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        51.280
_diffrn_reflns_theta_max         51.280
_diffrn_reflns_theta_min         4.222
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2625
_reflns_number_total             3020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²+29.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=FVAR(1)
 Fixed Sof: H4A(0.5) H4B(0.5)
3.a Everything fixed:
 H4A, H4B
3.b Rotating group:
 O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7A(H7A), C8(H8), C8A(H8A), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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
Al1 Al 0.66921(4) 0.33079(4) 0.82792(4) 0.0414(4) Uani 1 2 d S T P . .
Al2 Al 0.750000 0.250000 0.750000 0.0327(4) Uani 1 4 d S T P . .
O4 O 0.60839(10) 0.39161(10) 0.84334(12) 0.0573(9) Uani 1 2 d S T P . .
H4A H 0.561640 0.386570 0.851440 0.086 Uiso 0.5 1 d . U P . .
H4B H 0.612460 0.439470 0.846060 0.086 Uiso 0.5 1 d . U P . .
O5 O 0.72035(13) 0.36663(15) 0.87403(10) 0.0839(10) Uani 1 1 d . . . . .
H5A H 0.712223 0.404025 0.896242 0.126 Uiso 1 1 d R U . . .
H5B H 0.764963 0.354683 0.884804 0.126 Uiso 1 1 d R U . . .
O2 O 0.61127(9) 0.30019(11) 0.78376(9) 0.0588(7) Uani 1 1 d . . . . .
O1 O 0.66522(9) 0.24542(10) 0.73051(7) 0.0464(6) Uani 1 1 d . . . . .
O3 O 0.72714(9) 0.27286(9) 0.80991(9) 0.0395(7) Uani 1 2 d S T P . .
C1 C 0.61556(13) 0.26580(14) 0.74797(11) 0.0445(7) Uani 1 1 d . . . . .
C2 C 0.55575(14) 0.24700(15) 0.72524(11) 0.0494(8) Uani 1 1 d . . . . .
C3 C 0.500000 0.2667(2) 0.74482(17) 0.0518(11) Uani 1 2 d S T P . .
H3 H 0.500001 0.293488 0.771356 0.062 Uiso 1 2 calc R U P . .
C4 C 0.55557(14) 0.20940(16) 0.68538(12) 0.0528(8) Uani 1 1 d . . . . .
H4 H 0.594040 0.196937 0.671937 0.063 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1897(2) 0.66479(16) 0.0518(11) Uani 1 2 d S T P A .
C6 C 0.500000 0.1483(2) 0.62333(16) 0.0508(11) Uani 1 2 d S T P . .
C9 C 0.500000 0.0683(2) 0.54480(15) 0.0499(11) Uani 1 2 d S T P . .
C10 C 0.500000 0.0312(3) 0.500000 0.0578(16) Uani 1 4 d S T P A .
C7A C 0.4526(3) 0.1050(4) 0.6160(3) 0.070(3) Uani 0.539(9) 1 d . . P A 1
H7A H 0.420016 0.101908 0.638420 0.084 Uiso 0.539(9) 1 calc R U P A 1
C8 C 0.4540(4) 0.1107(4) 0.5521(3) 0.062(3) Uani 0.461(9) 1 d . . P A 2
H8 H 0.421184 0.113620 0.529818 0.074 Uiso 0.461(9) 1 calc R U P A 2
C8A C 0.4517(3) 0.0669(4) 0.5779(3) 0.064(2) Uani 0.539(9) 1 d . . P A 1
H8A H 0.417900 0.039083 0.573568 0.077 Uiso 0.539(9) 1 calc R U P A 1
C7 C 0.4533(3) 0.1500(4) 0.5911(3) 0.056(2) Uani 0.461(9) 1 d . . P A 2
H7 H 0.419770 0.178277 0.595251 0.068 Uiso 0.461(9) 1 calc R U P A 2


_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
Al1 O4 1.901(3) . ?
Al1 O5 1.878(3) . ?
Al1 O5 1.879(3) 23_665 ?
Al1 O2 1.889(2) . ?
Al1 O2 1.889(2) 23_665 ?
Al1 O3 1.835(3) . ?
Al2 O1 1.9082(19) 15_546 ?
Al2 O1 1.9082(19) . ?
Al2 O1 1.9082(19) 25_656 ?
Al2 O1 1.9082(19) 23_665 ?
Al2 O3 1.843(3) . ?
Al2 O3 1.843(3) 25_656 ?
O4 H4A 1.0370 . ?
O4 H4B 1.0357 . ?
O5 H5A 1.0379 . ?
O5 H5B 1.0393 . ?
O2 C1 1.263(4) . ?
O1 C1 1.257(3) . ?
C1 C2 1.495(4) . ?
C2 C3 1.388(4) . ?
C2 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 C6 1.479(6) . ?
C6 C7A 1.396(8) 22_655 ?
C6 C7A 1.396(8) . ?
C6 C7 1.361(8) 22_655 ?
C6 C7 1.361(7) . ?
C9 C10 1.505(6) . ?
C9 C8 1.360(8) 22_655 ?
C9 C8 1.360(8) . ?
C9 C8A 1.402(7) . ?
C9 C8A 1.402(7) 22_655 ?
C10 C10 1.342(15) 17_656 ?
C7A H7A 0.9500 . ?
C7A C8A 1.360(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(10) . ?
C8A H8A 0.9500 . ?
C7 H7 0.9500 . ?

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
O5 Al1 O4 87.64(12) 23_665 . ?
O5 Al1 O4 87.64(12) . . ?
O5 Al1 O5 89.5(2) . 23_665 ?
O5 Al1 O2 174.14(12) 23_665 23_665 ?
O5 Al1 O2 174.14(12) . . ?
O5 Al1 O2 89.50(14) 23_665 . ?
O5 Al1 O2 89.50(14) . 23_665 ?
O2 Al1 O4 86.55(11) 23_665 . ?
O2 Al1 O4 86.55(11) . . ?
O2 Al1 O2 90.90(17) . 23_665 ?
O3 Al1 O4 177.12(16) . . ?
O3 Al1 O5 94.40(11) . 23_665 ?
O3 Al1 O5 94.41(11) . . ?
O3 Al1 O2 91.43(10) . 23_665 ?
O3 Al1 O2 91.43(10) . . ?
O1 Al2 O1 89.21(13) 15_546 . ?
O1 Al2 O1 90.79(13) 23_665 . ?
O1 Al2 O1 180.0 25_656 . ?
O1 Al2 O1 90.79(13) 25_656 15_546 ?
O1 Al2 O1 180.00(3) 23_665 15_546 ?
O1 Al2 O1 89.21(13) 25_656 23_665 ?
O3 Al2 O1 88.36(8) . 25_656 ?
O3 Al2 O1 91.64(8) 25_656 25_656 ?
O3 Al2 O1 88.36(8) . 15_546 ?
O3 Al2 O1 88.36(8) 25_656 23_665 ?
O3 Al2 O1 91.64(8) 25_656 15_546 ?
O3 Al2 O1 88.36(8) 25_656 . ?
O3 Al2 O1 91.64(8) . . ?
O3 Al2 O1 91.64(8) . 23_665 ?
O3 Al2 O3 180.0 25_656 . ?
Al1 O4 H4A 130.3 . . ?
Al1 O4 H4B 130.0 . . ?
H4A O4 H4B 99.7 . . ?
Al1 O5 H5A 130.2 . . ?
Al1 O5 H5B 130.2 . . ?
H5A O5 H5B 99.6 . . ?
C1 O2 Al1 133.91(19) . . ?
C1 O1 Al2 132.7(2) . . ?
Al1 O3 Al2 128.40(15) . . ?
O2 C1 C2 116.4(2) . . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 117.7(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C4 120.1(3) . . ?
C4 C2 C1 120.8(3) . . ?
C2 C3 C2 119.4(4) 22_655 . ?
C2 C3 H3 120.3 22_655 . ?
C2 C3 H3 120.3 . . ?
C2 C4 H4 119.3 . . ?
C2 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C4 117.6(4) . 22_655 ?
C4 C5 C6 121.2(2) 22_655 . ?
C4 C5 C6 121.2(2) . . ?
C7A C6 C5 121.4(4) . . ?
C7A C6 C5 121.4(4) 22_655 . ?
C7A C6 C7A 93.7(7) . 22_655 ?
C7 C6 C5 121.5(4) . . ?
C7 C6 C5 121.5(4) 22_655 . ?
C7 C6 C7 95.1(8) . 22_655 ?
C8 C9 C10 118.9(4) . . ?
C8 C9 C10 118.9(4) 22_655 . ?
C8 C9 C8 93.3(8) 22_655 . ?
C8 C9 C8A 116.8(5) . 22_655 ?
C8 C9 C8A 51.2(5) 22_655 22_655 ?
C8A C9 C10 123.9(3) 22_655 . ?
C8A C9 C10 123.9(3) . . ?
C8A C9 C8A 95.5(7) 22_655 . ?
C9 C10 C9 116.0(6) 18_556 . ?
C10 C10 C9 122.0(3) 17_656 . ?
C10 C10 C9 122.0(3) 17_656 18_556 ?
C6 C7A H7A 119.0 . . ?
C8A C7A C6 122.0(6) . . ?
C8A C7A H7A 119.0 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.2(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8A H8A 119.5 . . ?
C7A C8A C9 120.9(6) . . ?
C7A C8A H8A 119.5 . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?

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
Al1 O2 C1 O1 -5.2(6) . . . . ?
Al1 O2 C1 C2 173.6(2) . . . . ?
Al2 O1 C1 O2 5.4(5) . . . . ?
Al2 O1 C1 C2 -173.3(2) . . . . ?
O4 Al1 O2 C1 161.3(3) . . . . ?
O5 Al1 O2 C1 -111.0(3) 23_665 . . . ?
O5 Al1 O3 Al2 -135.08(11) . . . . ?
O5 Al1 O3 Al2 135.08(11) 23_665 . . . ?
O2 Al1 O2 C1 74.9(3) 23_665 . . . ?
O2 Al1 O3 Al2 45.47(8) . . . . ?
O2 Al1 O3 Al2 -45.47(8) 23_665 . . . ?
O2 C1 C2 C3 -1.4(5) . . . . ?
O2 C1 C2 C4 179.6(3) . . . . ?
O1 Al2 O3 Al1 -134.58(7) 15_546 . . . ?
O1 Al2 O3 Al1 45.42(7) 23_665 . . . ?
O1 Al2 O3 Al1 134.58(7) 25_656 . . . ?
O1 Al2 O3 Al1 -45.42(7) . . . . ?
O1 C1 C2 C3 177.5(4) . . . . ?
O1 C1 C2 C4 -1.5(5) . . . . ?
O3 Al1 O2 C1 -16.6(3) . . . . ?
C1 C2 C3 C2 -176.9(3) . . . 22_655 ?
C1 C2 C4 C5 177.7(4) . . . . ?
C2 C4 C5 C4 0.5(7) . . . 22_655 ?
C2 C4 C5 C6 -178.2(4) . . . . ?
C3 C2 C4 C5 -1.3(6) . . . . ?
C4 C2 C3 C2 2.1(7) . . . 22_655 ?
C4 C5 C6 C7A 30.7(8) . . . 22_655 ?
C4 C5 C6 C7A 148.0(6) . . . . ?
C4 C5 C6 C7A -30.7(8) 22_655 . . . ?
C4 C5 C6 C7A -148.0(6) 22_655 . . 22_655 ?
C4 C5 C6 C7 -150.6(6) . . . . ?
C4 C5 C6 C7 -30.7(8) . . . 22_655 ?
C4 C5 C6 C7 30.7(8) 22_655 . . . ?
C4 C5 C6 C7 150.6(6) 22_655 . . 22_655 ?
C5 C6 C7A C8A 179.4(7) . . . . ?
C5 C6 C7 C8 179.9(7) . . . . ?
C6 C7A C8A C9 2.2(13) . . . . ?
C9 C8 C7 C6 1.4(14) . . . . ?
C10 C9 C8 C7 -175.3(7) . . . . ?
C10 C9 C8A C7A -175.3(7) . . . . ?
C7A C6 C7A C8A -50.0(11) 22_655 . . . ?
C8 C9 C10 C9 -56.2(6) 22_655 . . 18_556 ?
C8 C9 C10 C9 56.2(6) . . . 18_556 ?
C8 C9 C10 C10 123.8(6) 22_655 . . 17_656 ?
C8 C9 C10 C10 -123.8(6) . . . 17_656 ?
C8 C9 C8 C7 -49.4(12) 22_655 . . . ?
C8A C9 C10 C9 -116.8(6) 22_655 . . 18_556 ?
C8A C9 C10 C9 116.8(6) . . . 18_556 ?
C8A C9 C10 C10 63.2(6) 22_655 . . 17_656 ?
C8A C9 C10 C10 -63.2(6) . . . 17_656 ?
C8A C9 C8A C7A 46.8(11) 22_655 . . . ?
C7 C6 C7 C8 47.8(12) 22_655 . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
