#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117551
loop_
_publ_author_name
'Fairley, M.'
'Corum, K. W.'
'Johns, A.'
'Unruh, D. K.'
'Basile, M.'
'de Groot, J.'
'Mason, S. E.'
'Forbes, T. Z.'
_publ_section_title
;
 Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12](8+)
 cluster: cationic variations on the Wells-Dawson topology.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12467
_journal_page_last               12469
_journal_paper_doi               10.1039/c5cc03069b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C40 H132 Al18 Ga2 O110.5 S8'
_chemical_formula_weight         3263.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-01-27T16:47:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.852(2)
_cell_angle_beta                 99.861(2)
_cell_angle_gamma                101.175(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0721(7)
_cell_length_b                   16.7628(11)
_cell_length_c                   17.7945(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2900.3(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64071
_diffrn_reflns_point_group_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.163
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0609P)²+5.6088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                7448
_reflns_number_total             10188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03069b2.cif
_cod_data_source_block           p-1_a
_cod_original_formula_sum        'C40 H132 Al18 Ga2 O110.50 S8'
_cod_database_code               7117551
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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
Ga1 Ga 0.91860(5) 0.98203(3) 0.58159(2) 0.01293(13) Uani 1 d
Al1 Al 1.24705(11) 0.85660(7) 0.42616(6) 0.0072(2) Uani 1 d
Al2 Al 1.28394(12) 1.20617(7) 0.47224(6) 0.0077(2) Uani 1 d
Al3 Al 0.79664(12) 1.01000(7) 0.27625(6) 0.0067(2) Uani 1 d
Al4 Al 0.76277(12) 0.90459(7) 0.40548(6) 0.0107(3) Uani 1 d
Al5 Al 1.28790(12) 0.96527(8) 0.30413(7) 0.0116(3) Uani 1 d
Al6 Al 1.22008(12) 0.92387(7) 0.57302(6) 0.0106(3) Uani 1 d
Al7 Al 1.06268(13) 1.03905(8) 0.22782(7) 0.0125(3) Uani 1 d
Al8 Al 1.30435(13) 1.14089(8) 0.32530(7) 0.0130(3) Uani 1 d
Al9 Al 0.98191(12) 0.82636(7) 0.47654(6) 0.0115(3) Uani 1 d
S1 S 0.97664(13) 1.34466(7) 0.32348(7) 0.0246(3) Uani 1 d
S2 S 1.40332(13) 1.76255(7) -0.04819(6) 0.0247(3) Uani 1 d
S3 S 0.93305(12) 1.77068(7) 0.15244(6) 0.0211(3) Uani 1 d
S4 S 1.48290(17) 1.45117(9) 0.27541(8) 0.0431(4) Uani 1 d
O1 O 0.8748(3) 1.07605(17) 0.53312(15) 0.0142(6) Uani 1 d
O2 O 1.1113(3) 0.99535(17) 0.61007(15) 0.0136(6) Uani 1 d
O3 O 1.3616(3) 0.78461(19) 0.40465(17) 0.0186(7) Uani 1 d
O4 O 0.8308(3) 0.96334(17) 0.66522(15) 0.0147(6) Uani 1 d
O5 O 0.6663(3) 0.97772(18) 0.43981(16) 0.0149(6) Uani 1 d
O6 O 1.0849(3) 0.83254(17) 0.57395(16) 0.0145(6) Uani 1 d
O7 O 0.9173(3) 0.95555(18) 0.24027(16) 0.0170(6) Uani 1 d
O8 O 1.4044(3) 1.06605(18) 0.29666(16) 0.0165(6) Uani 1 d
O9 O 1.1830(3) 0.86867(18) 0.32531(16) 0.0168(6) Uani 1 d
O10 O 1.3632(3) 1.18748(18) 0.57364(16) 0.0157(6) Uani 1 d
O11 O 1.3724(3) 0.95310(18) 0.40729(16) 0.0151(6) Uani 1 d
O12 O 1.2993(3) 0.92341(18) 0.67679(16) 0.0165(6) Uani 1 d
O13 O 0.8823(3) 0.84151(18) 0.38238(16) 0.0150(6) Uani 1 d
O14 O 0.8579(3) 0.89393(16) 0.50792(15) 0.0141(6) Uani 1 d
O15 O 1.3299(3) 0.86268(18) 0.53095(16) 0.0149(6) Uani 1 d
O16 O 1.1818(3) 0.97104(18) 0.20939(16) 0.0159(6) Uani 1 d
O17 O 1.4317(3) 1.23125(19) 0.29969(18) 0.0212(7) Uani 1 d
O18 O 0.6838(3) 0.91461(18) 0.30354(16) 0.0154(6) Uani 1 d
O19 O 1.0993(3) 0.77462(18) 0.43536(16) 0.0164(6) Uani 1 d
O20 O 1.4134(3) 0.91169(19) 0.26455(17) 0.0194(7) Uani 1 d
O21 O 1.4153(3) 1.30409(19) 0.47440(18) 0.0215(7) Uani 1 d
O22 O 1.1938(3) 1.13182(18) 0.23104(16) 0.0173(7) Uani 1 d
O23 O 1.0010(3) 1.03873(19) 0.12006(16) 0.0201(7) Uani 1 d
O24 O 0.9332(3) 1.09376(18) 0.25614(16) 0.0170(7) Uani 1 d
O25 O 1.2095(3) 1.20551(18) 0.37026(16) 0.0175(7) Uani 1 d
O26 O 0.8449(3) 0.73957(18) 0.49495(16) 0.0161(6) Uani 1 d
O27 O 1.3850(3) 1.14227(18) 0.42904(16) 0.0166(6) Uani 1 d
O28 O 0.6827(3) 1.00978(19) 0.17929(16) 0.0198(7) Uani 1 d
O29 O 0.9914(3) 1.26554(19) 0.29560(18) 0.0263(8) Uani 1 d
O30 O 0.9338(3) 1.78770(19) 0.23315(17) 0.0227(7) Uani 1 d
O31 O 1.0411(3) 1.82525(19) 0.12356(18) 0.0269(8) Uani 1 d
O32 O 0.7981(3) 1.7681(2) 0.10686(18) 0.0285(8) Uani 1 d
O33 O 1.2811(4) 1.7687(2) -0.10299(19) 0.0318(8) Uani 1 d
O34 O 1.0805(4) 1.3769(2) 0.38916(19) 0.0332(8) Uani 1 d
O35 O 1.4200(4) 1.8144(2) 0.02046(18) 0.0325(8) Uani 1 d
O36 O 1.3800(4) 1.3834(2) 0.2913(2) 0.0428(10) Uani 1 d
O37 O 0.8379(4) 1.3442(2) 0.3370(2) 0.0324(8) Uani 1 d
O38 O 1.5255(3) 1.7769(2) -0.08328(19) 0.0320(8) Uani 1 d
O39 O 1.4818(6) 1.5257(2) 0.3181(2) 0.0713(16) Uani 1 d
O40 O 1.6192(5) 1.4318(3) 0.2838(3) 0.0715(15) Uani 1 d
O41 O 1.6632(3) 1.2174(2) 0.25237(18) 0.0239(7) Uani 1 d
O42 O 1.6664(4) 1.3054(2) 0.44341(19) 0.0294(8) Uani 1 d
O43 O 0.4469(3) 1.0646(2) 0.14559(17) 0.0235(7) Uani 1 d
O44 O 1.1925(3) 0.9934(2) 0.04550(19) 0.0290(8) Uani 1 d
O45 O 0.6911(4) 0.9083(2) 0.06397(18) 0.0277(8) Uani 1 d
O46 O 0.6166(4) 0.7739(2) 0.2157(2) 0.0308(8) Uani 1 d
O47 O 0.9102(4) 1.1592(2) 0.04401(19) 0.0329(8) Uani 1 d
O48 O 1.1951(4) 1.2200(2) 0.0998(2) 0.0373(9) Uani 1 d
O49 O 1.3071(4) 0.7986(3) 0.1536(2) 0.0409(10) Uani 1 d
O50 O 1.6634(5) 1.6751(2) 0.3397(2) 0.0463(11) Uani 1 d
O51 O 1.3172(5) 0.6934(3) 0.2762(3) 0.0641(13) Uani 1 d
O52 O 1.1251(8) 1.6149(3) 0.4385(4) 0.090(2) Uani 1 d
O53A O 1.3873(9) 1.4532(5) 0.5083(5) 0.050(2) Uiso 0.5 d
O53B O 1.3506(8) 1.4514(5) 0.4709(5) 0.0353(18) Uiso 0.5 d
O54A O 1.1963(13) 1.4875(8) 0.5815(7) 0.086(4) Uiso 0.5 d
O54B O 1.2173(12) 1.4559(7) 0.6021(7) 0.073(3) Uiso 0.5 d
O55A O 1.2605(10) 1.5166(6) 0.3884(6) 0.072(3) Uiso 0.5 d
O55B O 1.2614(12) 1.5483(7) 0.3292(7) 0.092(3) Uiso 0.5 d
O56 O 1.009(2) 1.5132(11) 0.5223(9) 0.055(5) Uiso 0.25 d
C1 C 1.0229(5) 1.6509(3) 0.0810(3) 0.0240(11) Uani 1 d
H1 H 1.0349 1.6879 0.0416 0.029 Uiso 1 calc
C2 C 0.9646(5) 1.4858(3) 0.2545(3) 0.0251(11) Uani 1 d
H2 H 0.9261 1.4994 0.297 0.03 Uiso 1 calc
C3 C 0.9844(5) 1.5421(3) 0.1981(2) 0.0217(10) Uani 1 d
C4 C 0.9701(5) 1.6726(3) 0.1455(3) 0.0218(10) Uani 1 d
C5 C 1.0000(5) 1.4120(3) 0.2490(3) 0.0235(10) Uani 1 d
C6 C 0.9511(5) 1.6201(3) 0.2024(3) 0.0241(11) Uani 1 d
H6 H 0.9154 1.636 0.2451 0.029 Uiso 1 calc
C7 C 1.4064(5) 1.5655(3) 0.0793(3) 0.0287(11) Uani 1 d
C8 C 1.0537(5) 1.3882(3) 0.1858(3) 0.0289(11) Uani 1 d
H8 H 1.0779 1.3363 0.1827 0.035 Uiso 1 calc
C9 C 1.0380(5) 1.5193(3) 0.1333(3) 0.0243(11) Uani 1 d
C10 C 1.4195(5) 1.6466(3) 0.0555(3) 0.0274(11) Uani 1 d
H10 H 1.4578 1.6909 0.0916 0.033 Uiso 1 calc
C11 C 1.3077(5) 1.5179(3) -0.0523(3) 0.0304(12) Uani 1 d
H11 H 1.269 1.4745 -0.0893 0.036 Uiso 1 calc
C12 C 1.3528(5) 1.4997(3) 0.0245(3) 0.0293(12) Uani 1 d
C13 C 1.3772(5) 1.6608(3) -0.0193(3) 0.0284(11) Uani 1 d
C14 C 1.4347(6) 1.4713(3) 0.1782(3) 0.0347(13) Uani 1 d
C15 C 1.0563(5) 1.5762(3) 0.0761(3) 0.0267(11) Uani 1 d
H15 H 1.0929 1.5619 0.0332 0.032 Uiso 1 calc
C16 C 1.0699(5) 1.4414(3) 0.1294(3) 0.0277(11) Uani 1 d
H16 H 1.1039 1.4255 0.0861 0.033 Uiso 1 calc
C17 C 1.4460(5) 1.5498(3) 0.1563(3) 0.0316(12) Uani 1 d
H17 H 1.4806 1.5938 0.1932 0.038 Uiso 1 calc
C18 C 1.3184(5) 1.5958(3) -0.0742(3) 0.0305(12) Uani 1 d
H18 H 1.2869 1.6066 -0.1258 0.037 Uiso 1 calc
C19 C 1.3440(5) 1.4193(3) 0.0491(3) 0.0331(12) Uani 1 d
H19 H 1.3101 1.3745 0.013 0.04 Uiso 1 calc
C20 C 1.3836(6) 1.4055(3) 0.1242(3) 0.0363(13) Uani 1 d
H20 H 1.3768 1.3512 0.1401 0.044 Uiso 1 calc
H3A H 1.455(3) 0.798(3) 0.413(3) 0.05 Uiso 1 d
H3B H 1.324(5) 0.754(3) 0.362(2) 0.05 Uiso 1 d
H5A H 0.578(4) 0.969(4) 0.426(3) 0.05 Uiso 1 d
H6A H 1.048(5) 0.812(3) 0.614(3) 0.05 Uiso 1 d
H7A H 0.917(6) 0.904(2) 0.237(3) 0.05 Uiso 1 d
H8A H 1.496(4) 1.074(4) 0.314(3) 0.05 Uiso 1 d
H9A H 1.111(5) 0.844(3) 0.295(3) 0.05 Uiso 1 d
H10A H 1.371(6) 1.233(3) 0.601(3) 0.05 Uiso 1 d
H11A H 1.374(6) 0.996(3) 0.439(3) 0.05 Uiso 1 d
H12A H 1.297(6) 0.877(3) 0.698(3) 0.05 Uiso 1 d
H13A H 0.877(6) 0.806(3) 0.347(3) 0.05 Uiso 1 d
H15A H 1.317(6) 0.814(2) 0.546(3) 0.05 Uiso 1 d
H16A H 1.151(6) 0.923(2) 0.185(3) 0.05 Uiso 1 d
H17A H 1.408(5) 1.279(2) 0.296(3) 0.05 Uiso 1 d
H17B H 1.506(4) 1.225(3) 0.279(3) 0.05 Uiso 1 d
H18A H 0.679(6) 0.875(3) 0.271(3) 0.05 Uiso 1 d
H19A H 1.102(6) 0.724(2) 0.439(3) 0.05 Uiso 1 d
H20A H 1.504(4) 0.915(3) 0.283(3) 0.05 Uiso 1 d
H20B H 1.381(5) 0.868(3) 0.228(3) 0.05 Uiso 1 d
H21A H 1.496(4) 1.303(3) 0.456(3) 0.05 Uiso 1 d
H21B H 1.399(5) 1.355(2) 0.479(3) 0.05 Uiso 1 d
H22A H 1.207(6) 1.163(3) 0.194(3) 0.05 Uiso 1 d
H23A H 0.956(5) 1.079(3) 0.096(3) 0.05 Uiso 1 d
H23B H 1.062(5) 1.025(3) 0.096(3) 0.05 Uiso 1 d
H24A H 0.946(6) 1.147(2) 0.261(3) 0.05 Uiso 1 d
H25A H 1.149(5) 1.236(3) 0.351(3) 0.05 Uiso 1 d
H26A H 0.873(6) 0.702(3) 0.526(3) 0.05 Uiso 1 d
H27A H 1.467(4) 1.138(4) 0.449(3) 0.05 Uiso 1 d
H28A H 0.610(5) 1.033(3) 0.170(3) 0.05 Uiso 1 d
H28B H 0.687(6) 0.976(3) 0.140(3) 0.05 Uiso 1 d
H41A H 1.734(5) 1.258(3) 0.277(3) 0.05 Uiso 1 d
H41B H 1.665(6) 1.221(3) 0.2014(19) 0.05 Uiso 1 d
H42A H 1.718(5) 1.332(3) 0.487(2) 0.05 Uiso 1 d
H42B H 1.693(6) 1.326(3) 0.403(2) 0.05 Uiso 1 d
H43A H 0.458(6) 1.113(3) 0.123(3) 0.05 Uiso 1 d
H43B H 0.415(6) 1.062(3) 0.188(2) 0.05 Uiso 1 d
H44A H 1.213(5) 1.021(3) 0.002(2) 0.05 Uiso 1 d
H44B H 1.277(4) 1.002(3) 0.082(2) 0.05 Uiso 1 d
H45A H 0.747(4) 0.870(3) 0.077(3) 0.05 Uiso 1 d
H45B H 0.599(3) 0.880(3) 0.050(3) 0.05 Uiso 1 d
H46A H 0.636(6) 0.738(3) 0.254(2) 0.05 Uiso 1 d
H46B H 0.668(5) 0.771(3) 0.179(2) 0.05 Uiso 1 d
H47A H 0.861(5) 1.120(3) 0.005(3) 0.05 Uiso 1 d
H47B H 0.854(5) 1.190(3) 0.061(3) 0.05 Uiso 1 d
H48A H 1.107(4) 1.201(3) 0.069(3) 0.05 Uiso 1 d
H48B H 1.262(4) 1.215(3) 0.071(3) 0.05 Uiso 1 d
H49A H 1.354(5) 0.793(4) 0.117(3) 0.05 Uiso 1 d
H49B H 1.213(4) 0.801(4) 0.134(3) 0.05 Uiso 1 d
H50A H 1.659(5) 1.615(2) 0.338(3) 0.05 Uiso 1 d
H50B H 1.743(4) 1.690(3) 0.376(3) 0.05 Uiso 1 d
H51A H 1.281(6) 0.649(3) 0.300(3) 0.05 Uiso 1 d
H51B H 1.297(6) 0.716(3) 0.232(2) 0.05 Uiso 1 d
H52A H 1.176(6) 1.606(4) 0.407(3) 0.05 Uiso 1 d
H52B H 1.090(6) 1.581(3) 0.470(3) 0.05 Uiso 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Ga1 O2 111.70(12) . .
O4 Ga1 O14 110.86(12) . .
O2 Ga1 O14 107.81(12) . .
O4 Ga1 O1 109.90(12) . .
O2 Ga1 O1 109.56(12) . .
O14 Ga1 O1 106.87(12) . .
O9 Al1 O19 93.41(14) . .
O9 Al1 O3 93.57(14) . .
O19 Al1 O3 94.85(14) . .
O9 Al1 O15 170.24(15) . .
O19 Al1 O15 95.47(13) . .
O3 Al1 O15 89.71(13) . .
O9 Al1 O11 79.12(13) . .
O19 Al1 O11 168.44(14) . .
O3 Al1 O11 94.42(14) . .
O15 Al1 O11 91.47(13) . .
O9 Al1 O1 95.56(13) . 2_776
O19 Al1 O1 80.45(13) . 2_776
O3 Al1 O1 169.95(13) . 2_776
O15 Al1 O1 81.96(12) . 2_776
O11 Al1 O1 91.42(12) . 2_776
O9 Al1 Al5 38.11(10) . .
O19 Al1 Al5 130.19(10) . .
O3 Al1 Al5 98.13(10) . .
O15 Al1 Al5 132.27(10) . .
O11 Al1 Al5 41.20(9) . .
O1 Al1 Al5 91.65(9) 2_776 .
O9 Al1 Al6 137.33(11) . .
O19 Al1 Al6 87.23(10) . .
O3 Al1 Al6 128.93(10) . .
O15 Al1 Al6 39.51(9) . .
O11 Al1 Al6 92.31(10) . .
O1 Al1 Al6 42.46(8) 2_776 .
Al5 Al1 Al6 118.83(5) . .
O9 Al1 Al9 97.38(10) . .
O19 Al1 Al9 37.48(9) . .
O3 Al1 Al9 131.38(11) . .
O15 Al1 Al9 87.27(10) . .
O11 Al1 Al9 134.15(10) . .
O1 Al1 Al9 43.02(9) 2_776 .
Al5 Al1 Al9 119.01(5) . .
Al6 Al1 Al9 59.55(4) . .
O25 Al2 O27 78.52(13) . .
O25 Al2 O26 94.48(14) . 2_776
O27 Al2 O26 170.21(14) . 2_776
O25 Al2 O21 96.24(14) . .
O27 Al2 O21 94.96(14) . .
O26 Al2 O21 92.59(14) 2_776 .
O25 Al2 O10 169.82(14) . .
O27 Al2 O10 93.19(13) . .
O26 Al2 O10 93.00(13) 2_776 .
O21 Al2 O10 90.32(14) . .
O25 Al2 O14 93.66(13) . 2_776
O27 Al2 O14 92.35(13) . 2_776
O26 Al2 O14 81.19(12) 2_776 2_776
O21 Al2 O14 168.70(13) . 2_776
O10 Al2 O14 80.66(12) . 2_776
O25 Al2 Al8 38.44(10) . .
O27 Al2 Al8 40.09(9) . .
O26 Al2 Al8 132.44(10) 2_776 .
O21 Al2 Al8 97.96(11) . .
O10 Al2 Al8 132.90(10) . .
O14 Al2 Al8 93.18(9) 2_776 .
O25 Al2 Al4 134.42(11) . 2_776
O27 Al2 Al4 93.41(10) . 2_776
O26 Al2 Al4 86.61(10) 2_776 2_776
O21 Al2 Al4 129.28(11) . 2_776
O10 Al2 Al4 39.26(9) . 2_776
O14 Al2 Al4 41.40(8) 2_776 2_776
Al8 Al2 Al4 119.26(5) . 2_776
O25 Al2 Al9 94.84(10) . 2_776
O27 Al2 Al9 134.27(11) . 2_776
O26 Al2 Al9 38.72(9) 2_776 2_776
O21 Al2 Al9 130.77(11) . 2_776
O10 Al2 Al9 86.69(10) . 2_776
O14 Al2 Al9 42.48(8) 2_776 2_776
Al8 Al2 Al9 119.30(5) . 2_776
Al4 Al2 Al9 59.40(4) 2_776 2_776
O7 Al3 O24 77.03(14) . .
O7 Al3 O12 170.13(15) . 2_776
O24 Al3 O12 95.98(14) . 2_776
O7 Al3 O18 94.80(14) . .
O24 Al3 O18 169.49(14) . .
O12 Al3 O18 91.27(13) 2_776 .
O7 Al3 O28 94.56(14) . .
O24 Al3 O28 94.57(14) . .
O12 Al3 O28 92.92(13) 2_776 .
O18 Al3 O28 92.64(14) . .
O7 Al3 O2 92.90(13) . 2_776
O24 Al3 O2 93.94(13) . 2_776
O12 Al3 O2 80.52(12) 2_776 2_776
O18 Al3 O2 79.73(12) . 2_776
O28 Al3 O2 169.75(14) . 2_776
O7 Al3 Al7 38.61(10) . .
O24 Al3 Al7 38.61(10) . .
O12 Al3 Al7 133.55(11) 2_776 .
O18 Al3 Al7 132.45(10) . .
O28 Al3 Al7 98.78(10) . .
O2 Al3 Al7 91.43(9) 2_776 .
O7 Al3 Al6 134.01(11) . 2_776
O24 Al3 Al6 96.10(10) . 2_776
O12 Al3 Al6 38.89(9) 2_776 2_776
O18 Al3 Al6 84.78(10) . 2_776
O28 Al3 Al6 131.43(11) . 2_776
O2 Al3 Al6 41.64(8) 2_776 2_776
Al7 Al3 Al6 118.32(5) . 2_776
O7 Al3 Al4 94.43(10) . .
O24 Al3 Al4 134.59(11) . .
O12 Al3 Al4 85.50(10) 2_776 .
O18 Al3 Al4 38.38(9) . .
O28 Al3 Al4 130.77(11) . .
O2 Al3 Al4 41.36(8) 2_776 .
Al7 Al3 Al4 117.46(5) . .
Al6 Al3 Al4 58.30(4) 2_776 .
O13 Al4 O5 170.73(15) . .
O13 Al4 O18 95.01(13) . .
O5 Al4 O18 91.56(13) . .
O13 Al4 O10 91.94(14) . 2_776
O5 Al4 O10 93.58(14) . 2_776
O18 Al4 O10 98.24(14) . 2_776
O13 Al4 O14 81.12(13) . .
O5 Al4 O14 92.01(13) . .
O18 Al4 O14 175.44(14) . .
O10 Al4 O14 84.36(13) 2_776 .
O13 Al4 O2 91.80(13) . 2_776
O5 Al4 O2 82.40(13) . 2_776
O18 Al4 O2 83.82(13) . 2_776
O10 Al4 O2 175.56(14) 2_776 2_776
O14 Al4 O2 93.85(12) . 2_776
O13 Al4 Al6 134.14(11) . 2_776
O5 Al4 Al6 39.63(10) . 2_776
O18 Al4 Al6 87.10(10) . 2_776
O10 Al4 Al6 133.18(11) 2_776 2_776
O14 Al4 Al6 93.85(9) . 2_776
O2 Al4 Al6 42.77(9) 2_776 2_776
O13 Al4 Al9 38.27(9) . .
O5 Al4 Al9 134.52(10) . .
O18 Al4 Al9 133.23(10) . .
O10 Al4 Al9 87.88(10) 2_776 .
O14 Al4 Al9 42.86(9) . .
O2 Al4 Al9 93.58(9) 2_776 .
Al6 Al4 Al9 121.37(5) 2_776 .
O13 Al4 Al2 85.94(10) . 2_776
O5 Al4 Al2 93.57(10) . 2_776
O18 Al4 Al2 137.81(11) . 2_776
O10 Al4 Al2 39.67(9) 2_776 2_776
O14 Al4 Al2 44.70(9) . 2_776
O2 Al4 Al2 138.36(10) 2_776 2_776
Al6 Al4 Al2 121.57(5) 2_776 2_776
Al9 Al4 Al2 60.44(4) . 2_776
O13 Al4 Al3 94.04(10) . .
O5 Al4 Al3 86.98(10) . .
O18 Al4 Al3 38.86(10) . .
O10 Al4 Al3 137.03(10) 2_776 .
O14 Al4 Al3 138.60(10) . .
O2 Al4 Al3 44.97(8) 2_776 .
Al6 Al4 Al3 60.57(4) 2_776 .
Al9 Al4 Al3 121.19(5) . .
Al2 Al4 Al3 176.67(6) 2_776 .
O9 Al5 O16 94.32(14) . .
O9 Al5 O8 172.29(14) . .
O16 Al5 O8 92.97(14) . .
O9 Al5 O20 92.55(14) . .
O16 Al5 O20 93.99(14) . .
O8 Al5 O20 89.43(14) . .
O9 Al5 O11 79.02(13) . .
O16 Al5 O11 171.44(14) . .
O8 Al5 O11 93.48(13) . .
O20 Al5 O11 91.70(13) . .
O9 Al5 O4 96.59(13) . 2_776
O16 Al5 O4 81.72(13) . 2_776
O8 Al5 O4 81.99(13) . 2_776
O20 Al5 O4 170.16(14) . 2_776
O11 Al5 O4 93.61(12) . 2_776
O9 Al5 Al1 37.92(9) . .
O16 Al5 Al1 131.49(11) . .
O8 Al5 Al1 134.45(10) . .
O20 Al5 Al1 95.73(10) . .
O11 Al5 Al1 41.29(9) . .
O4 Al5 Al1 93.73(9) 2_776 .
O9 Al5 Al8 139.53(11) . .
O16 Al5 Al8 87.15(10) . .
O8 Al5 Al8 38.45(9) . .
O20 Al5 Al8 127.75(11) . .
O11 Al5 Al8 94.42(10) . .
O4 Al5 Al8 43.54(9) 2_776 .
Al1 Al5 Al8 121.64(5) . .
O9 Al5 Al7 97.63(11) . .
O16 Al5 Al7 38.24(9) . .
O8 Al5 Al7 86.58(10) . .
O20 Al5 Al7 131.55(11) . .
O11 Al5 Al7 136.73(10) . .
O4 Al5 Al7 43.48(8) 2_776 .
Al1 Al5 Al7 120.51(5) . .
Al8 Al5 Al7 60.41(4) . .
O6 Al6 O5 170.16(14) . 2_776
O6 Al6 O15 91.42(13) . .
O5 Al6 O15 92.89(13) 2_776 .
O6 Al6 O12 95.61(14) . .
O5 Al6 O12 92.46(14) 2_776 .
O15 Al6 O12 98.95(13) . .
O6 Al6 O2 92.69(13) . .
O5 Al6 O2 82.51(13) 2_776 .
O15 Al6 O2 174.55(13) . .
O12 Al6 O2 84.21(12) . .
O6 Al6 O1 82.01(13) . 2_776
O5 Al6 O1 89.62(13) 2_776 2_776
O15 Al6 O1 84.22(12) . 2_776
O12 Al6 O1 176.11(14) . 2_776
O2 Al6 O1 92.81(12) . 2_776
O6 Al6 Al4 134.87(10) . 2_776
O5 Al6 Al4 39.71(9) 2_776 2_776
O15 Al6 Al4 132.53(11) . 2_776
O12 Al6 Al4 87.96(10) . 2_776
O2 Al6 Al4 42.80(9) . 2_776
O1 Al6 Al4 91.55(9) 2_776 2_776
O6 Al6 Al9 38.61(9) . .
O5 Al6 Al9 132.67(10) 2_776 .
O15 Al6 Al9 88.37(10) . .
O12 Al6 Al9 134.05(11) . .
O2 Al6 Al9 92.62(9) . .
O1 Al6 Al9 43.42(9) 2_776 .
Al4 Al6 Al9 119.60(5) 2_776 .
O6 Al6 Al1 85.44(10) . .
O5 Al6 Al1 92.18(10) 2_776 .
O15 Al6 Al1 40.01(9) . .
O12 Al6 Al1 138.89(11) . .
O2 Al6 Al1 136.88(9) . .
O1 Al6 Al1 44.21(8) 2_776 .
Al4 Al6 Al1 119.76(5) 2_776 .
Al9 Al6 Al1 60.38(4) . .
O6 Al6 Al3 95.24(10) . 2_776
O5 Al6 Al3 87.51(10) 2_776 2_776
O15 Al6 Al3 137.73(10) . 2_776
O12 Al6 Al3 38.90(9) . 2_776
O2 Al6 Al3 45.31(8) . 2_776
O1 Al6 Al3 138.03(10) 2_776 2_776
Al4 Al6 Al3 61.12(4) 2_776 2_776
Al9 Al6 Al3 121.32(5) . 2_776
Al1 Al6 Al3 177.72(5) . 2_776
O22 Al7 O24 93.75(14) . .
O22 Al7 O7 168.28(15) . .
O24 Al7 O7 76.23(14) . .
O22 Al7 O16 93.45(14) . .
O24 Al7 O16 170.79(14) . .
O7 Al7 O16 95.96(14) . .
O22 Al7 O23 94.36(14) . .
O24 Al7 O23 96.47(14) . .
O7 Al7 O23 92.82(14) . .
O16 Al7 O23 88.71(13) . .
O22 Al7 O4 79.63(13) . 2_776
O24 Al7 O4 95.65(13) . 2_776
O7 Al7 O4 95.13(13) . 2_776
O16 Al7 O4 80.00(12) . 2_776
O23 Al7 O4 166.80(14) . 2_776
O22 Al7 Al3 131.22(11) . .
O24 Al7 Al3 38.32(10) . .
O7 Al7 Al3 38.10(9) . .
O16 Al7 Al3 133.37(11) . .
O23 Al7 Al3 98.79(11) . .
O4 Al7 Al3 93.96(9) 2_776 .
O22 Al7 Al5 85.47(10) . .
O24 Al7 Al5 137.46(10) . .
O7 Al7 Al5 97.75(10) . .
O16 Al7 Al5 37.71(9) . .
O23 Al7 Al5 126.04(11) . .
O4 Al7 Al5 42.29(8) 2_776 .
Al3 Al7 Al5 121.21(5) . .
O22 Al7 Al8 36.40(9) . .
O24 Al7 Al8 96.21(11) . .
O7 Al7 Al8 137.42(11) . .
O16 Al7 Al8 86.21(10) . .
O23 Al7 Al8 129.76(11) . .
O4 Al7 Al8 43.23(9) 2_776 .
Al3 Al7 Al8 120.20(5) . .
Al5 Al7 Al8 59.77(4) . .
O25 Al8 O22 95.64(14) . .
O25 Al8 O8 169.49(14) . .
O22 Al8 O8 92.63(13) . .
O25 Al8 O27 77.95(13) . .
O22 Al8 O27 168.58(15) . .
O8 Al8 O27 92.80(13) . .
O25 Al8 O17 93.28(14) . .
O22 Al8 O17 93.48(14) . .
O8 Al8 O17 92.68(14) . .
O27 Al8 O17 96.29(14) . .
O25 Al8 O4 94.06(13) . 2_776
O22 Al8 O4 79.46(13) . 2_776
O8 Al8 O4 81.07(13) . 2_776
O27 Al8 O4 91.47(13) . 2_776
O17 Al8 O4 170.28(14) . 2_776
O25 Al8 Al2 38.59(9) . .
O22 Al8 Al2 133.37(11) . .
O8 Al8 Al2 131.89(10) . .
O27 Al8 Al2 39.37(9) . .
O17 Al8 Al2 96.84(11) . .
O4 Al8 Al2 92.87(9) 2_776 .
O25 Al8 Al5 135.58(11) . .
O22 Al8 Al5 85.41(10) . .
O8 Al8 Al5 38.74(10) . .
O27 Al8 Al5 92.58(10) . .
O17 Al8 Al5 131.06(11) . .
O4 Al8 Al5 42.33(8) 2_776 .
Al2 Al8 Al5 118.90(5) . .
O25 Al8 Al7 96.56(11) . .
O22 Al8 Al7 36.26(10) . .
O8 Al8 Al7 86.29(10) . .
O27 Al8 Al7 134.30(11) . .
O17 Al8 Al7 129.40(11) . .
O4 Al8 Al7 43.21(8) 2_776 .
Al2 Al8 Al7 120.71(5) . .
Al5 Al8 Al7 59.82(4) . .
O19 Al9 O13 93.58(13) . .
O19 Al9 O6 93.06(13) . .
O13 Al9 O6 168.97(15) . .
O19 Al9 O26 102.75(14) . .
O13 Al9 O26 92.08(14) . .
O6 Al9 O26 95.04(13) . .
O19 Al9 O14 171.08(13) . .
O13 Al9 O14 79.75(12) . .
O6 Al9 O14 92.68(12) . .
O26 Al9 O14 83.54(13) . .
O19 Al9 O1 81.93(13) . 2_776
O13 Al9 O1 91.12(13) . 2_776
O6 Al9 O1 81.10(13) . 2_776
O26 Al9 O1 174.15(13) . 2_776
O14 Al9 O1 92.22(12) . 2_776
O19 Al9 Al6 88.03(10) . .
O13 Al9 Al6 133.11(11) . .
O6 Al9 Al6 38.41(9) . .
O26 Al9 Al6 133.18(10) . .
O14 Al9 Al6 92.23(9) . .
O1 Al9 Al6 42.70(8) 2_776 .
O19 Al9 Al4 131.39(10) . .
O13 Al9 Al4 38.08(9) . .
O6 Al9 Al4 133.81(10) . .
O26 Al9 Al4 87.44(10) . .
O14 Al9 Al4 41.67(8) . .
O1 Al9 Al4 92.07(9) 2_776 .
Al6 Al9 Al4 119.02(5) . .
O19 Al9 Al1 37.92(10) . .
O13 Al9 Al1 94.83(10) . .
O6 Al9 Al1 85.04(10) . .
O26 Al9 Al1 140.35(11) . .
O14 Al9 Al1 136.11(10) . .
O1 Al9 Al1 44.06(8) 2_776 .
Al6 Al9 Al1 60.07(4) . .
Al4 Al9 Al1 120.51(5) . .
O19 Al9 Al2 141.44(11) . 2_776
O13 Al9 Al2 85.57(10) . 2_776
O6 Al9 Al2 94.70(10) . 2_776
O26 Al9 Al2 38.95(9) . 2_776
O14 Al9 Al2 44.60(9) . 2_776
O1 Al9 Al2 136.60(10) 2_776 2_776
Al6 Al9 Al2 120.06(5) . 2_776
Al4 Al9 Al2 60.16(4) . 2_776
Al1 Al9 Al2 179.24(6) . 2_776
O34 S1 O29 112.4(2) . .
O34 S1 O37 112.3(2) . .
O29 S1 O37 112.1(2) . .
O34 S1 C5 107.4(2) . .
O29 S1 C5 106.7(2) . .
O37 S1 C5 105.3(2) . .
O35 S2 O33 112.4(2) . .
O35 S2 O38 112.1(2) . .
O33 S2 O38 111.3(2) . .
O35 S2 C13 106.6(2) . .
O33 S2 C13 106.1(2) . .
O38 S2 C13 107.9(2) . .
O31 S3 O32 112.6(2) . .
O31 S3 O30 112.63(19) . .
O32 S3 O30 111.4(2) . .
O31 S3 C4 106.1(2) . .
O32 S3 C4 107.3(2) . .
O30 S3 C4 106.2(2) . .
O36 S4 O40 112.7(3) . .
O36 S4 O39 112.3(3) . .
O40 S4 O39 112.7(3) . .
O36 S4 C14 106.3(3) . .
O40 S4 C14 106.8(3) . .
O39 S4 C14 105.3(3) . .
Ga1 O1 Al6 124.36(15) . 2_776
Ga1 O1 Al9 122.18(15) . 2_776
Al6 O1 Al9 93.88(12) 2_776 2_776
Ga1 O1 Al1 121.94(14) . 2_776
Al6 O1 Al1 93.33(12) 2_776 2_776
Al9 O1 Al1 92.92(12) 2_776 2_776
Ga1 O2 Al6 124.07(15) . .
Ga1 O2 Al4 122.50(14) . 2_776
Al6 O2 Al4 94.43(13) . 2_776
Ga1 O2 Al3 121.15(14) . 2_776
Al6 O2 Al3 93.05(12) . 2_776
Al4 O2 Al3 93.67(12) 2_776 2_776
Al1 O3 H3A 124(4) . .
Al1 O3 H3B 111(4) . .
H3A O3 H3B 115(4) . .
Ga1 O4 Al5 122.76(15) . 2_776
Ga1 O4 Al7 121.74(15) . 2_776
Al5 O4 Al7 94.23(12) 2_776 2_776
Ga1 O4 Al8 122.70(15) . 2_776
Al5 O4 Al8 94.13(12) 2_776 2_776
Al7 O4 Al8 93.56(12) 2_776 2_776
Al6 O5 Al4 100.67(14) 2_776 .
Al6 O5 H5A 122(4) 2_776 .
Al4 O5 H5A 119(4) . .
Al6 O6 Al9 102.98(14) . .
Al6 O6 H6A 128(4) . .
Al9 O6 H6A 122(4) . .
Al3 O7 Al7 103.28(15) . .
Al3 O7 H7A 131(4) . .
Al7 O7 H7A 125(4) . .
Al8 O8 Al5 102.80(15) . .
Al8 O8 H8A 120(4) . .
Al5 O8 H8A 121(4) . .
Al1 O9 Al5 103.97(15) . .
Al1 O9 H9A 132(4) . .
Al5 O9 H9A 123(4) . .
Al4 O10 Al2 101.07(14) 2_776 .
Al4 O10 H10A 118(4) 2_776 .
Al2 O10 H10A 107(4) . .
Al5 O11 Al1 97.51(14) . .
Al5 O11 H11A 113(4) . .
Al1 O11 H11A 113(4) . .
Al6 O12 Al3 102.21(14) . 2_776
Al6 O12 H12A 119(4) . .
Al3 O12 H12A 112(4) 2_776 .
Al4 O13 Al9 103.66(14) . .
Al4 O13 H13A 133(4) . .
Al9 O13 H13A 117(4) . .
Ga1 O14 Al4 123.33(15) . .
Ga1 O14 Al9 123.13(15) . .
Al4 O14 Al9 95.47(12) . .
Ga1 O14 Al2 120.35(14) . 2_776
Al4 O14 Al2 93.91(12) . 2_776
Al9 O14 Al2 92.93(12) . 2_776
Al6 O15 Al1 100.48(14) . .
Al6 O15 H15A 111(4) . .
Al1 O15 H15A 106(4) . .
Al5 O16 Al7 104.05(14) . .
Al5 O16 H16A 113(4) . .
Al7 O16 H16A 122(4) . .
Al8 O17 H17A 119(4) . .
Al8 O17 H17B 122(3) . .
H17A O17 H17B 117(4) . .
Al4 O18 Al3 102.77(15) . .
Al4 O18 H18A 118(4) . .
Al3 O18 H18A 110(4) . .
Al9 O19 Al1 104.60(15) . .
Al9 O19 H19A 125(4) . .
Al1 O19 H19A 125(4) . .
Al5 O20 H20A 128(3) . .
Al5 O20 H20B 121(3) . .
H20A O20 H20B 110(4) . .
Al2 O21 H21A 119(3) . .
Al2 O21 H21B 126(3) . .
H21A O21 H21B 113(4) . .
Al7 O22 Al8 107.35(15) . .
Al7 O22 H22A 127(4) . .
Al8 O22 H22A 125(4) . .
Al7 O23 H23A 124(3) . .
Al7 O23 H23B 110(4) . .
H23A O23 H23B 113(4) . .
Al3 O24 Al7 103.08(15) . .
Al3 O24 H24A 133(4) . .
Al7 O24 H24A 123(4) . .
Al8 O25 Al2 102.97(15) . .
Al8 O25 H25A 132(4) . .
Al2 O25 H25A 125(4) . .
Al9 O26 Al2 102.33(15) . 2_776
Al9 O26 H26A 116(4) . .
Al2 O26 H26A 115(4) 2_776 .
Al2 O27 Al8 100.54(15) . .
Al2 O27 H27A 124(4) . .
Al8 O27 H27A 129(4) . .
Al3 O28 H28A 125(3) . .
Al3 O28 H28B 121(3) . .
H28A O28 H28B 113(4) . .
H41A O41 H41B 106(4) . .
H42A O42 H42B 112(4) . .
H43A O43 H43B 117(4) . .
H44A O44 H44B 106(4) . .
H45A O45 H45B 107(4) . .
H46A O46 H46B 111(4) . .
H47A O47 H47B 112(4) . .
H48A O48 H48B 108(4) . .
H49A O49 H49B 113(4) . .
H50A O50 H50B 98(4) . .
H51A O51 H51B 136(5) . .
H52A O52 H52B 127(5) . .
C15 C1 C4 119.1(4) . .
C15 C1 H1 120.5 . .
C4 C1 H1 120.5 . .
C5 C2 C3 120.5(4) . .
C5 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C3 C6 122.3(4) . .
C2 C3 C9 118.7(4) . .
C6 C3 C9 119.0(4) . .
C6 C4 C1 121.4(4) . .
C6 C4 S3 120.1(4) . .
C1 C4 S3 118.5(3) . .
C2 C5 C8 121.8(4) . .
C2 C5 S1 118.3(4) . .
C8 C5 S1 119.9(4) . .
C4 C6 C3 120.3(4) . .
C4 C6 H6 119.8 . .
C3 C6 H6 119.8 . .
C17 C7 C10 120.6(5) . .
C17 C7 C12 119.8(5) . .
C10 C7 C12 119.5(4) . .
C16 C8 C5 118.3(4) . .
C16 C8 H8 120.9 . .
C5 C8 H8 120.9 . .
C16 C9 C15 123.1(4) . .
C16 C9 C3 118.5(4) . .
C15 C9 C3 118.4(4) . .
C13 C10 C7 119.9(5) . .
C13 C10 H10 120 . .
C7 C10 H10 120 . .
C18 C11 C12 121.8(5) . .
C18 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C19 C12 C11 123.2(5) . .
C19 C12 C7 118.6(5) . .
C11 C12 C7 118.2(5) . .
C10 C13 C18 121.2(5) . .
C10 C13 S2 118.8(4) . .
C18 C13 S2 119.9(4) . .
C17 C14 C20 120.7(5) . .
C17 C14 S4 120.2(4) . .
C20 C14 S4 119.1(4) . .
C1 C15 C9 121.8(4) . .
C1 C15 H15 119.1 . .
C9 C15 H15 119.1 . .
C8 C16 C9 122.1(4) . .
C8 C16 H16 118.9 . .
C9 C16 H16 118.9 . .
C14 C17 C7 120.0(5) . .
C14 C17 H17 120 . .
C7 C17 H17 120 . .
C11 C18 C13 119.3(5) . .
C11 C18 H18 120.4 . .
C13 C18 H18 120.4 . .
C20 C19 C12 120.6(5) . .
C20 C19 H19 119.7 . .
C12 C19 H19 119.7 . .
C19 C20 C14 120.3(5) . .
C19 C20 H20 119.8 . .
C14 C20 H20 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O4 1.858(3) .
Ga1 O2 1.889(3) .
Ga1 O14 1.895(3) .
Ga1 O1 1.898(3) .
Al1 O9 1.828(3) .
Al1 O19 1.852(3) .
Al1 O3 1.900(3) .
Al1 O15 1.901(3) .
Al1 O11 1.922(3) .
Al1 O1 2.030(3) 2_776
Al1 Al5 2.8872(16) .
Al1 Al6 2.9066(16) .
Al1 Al9 2.9157(16) .
Al2 O25 1.840(3) .
Al2 O27 1.855(3) .
Al2 O26 1.885(3) 2_776
Al2 O21 1.894(3) .
Al2 O10 1.900(3) .
Al2 O14 2.060(3) 2_776
Al2 Al8 2.8745(16) .
Al2 Al4 2.9216(16) 2_776
Al2 Al9 2.9297(16) 2_776
Al3 O7 1.844(3) .
Al3 O24 1.851(3) .
Al3 O12 1.883(3) 2_776
Al3 O18 1.896(3) .
Al3 O28 1.901(3) .
Al3 O2 2.087(3) 2_776
Al3 Al7 2.9082(17) .
Al3 Al6 2.9309(16) 2_776
Al3 Al4 2.9466(16) .
Al4 O13 1.840(3) .
Al4 O5 1.861(3) .
Al4 O18 1.876(3) .
Al4 O10 1.884(3) 2_776
Al4 O14 1.936(3) .
Al4 O2 1.951(3) 2_776
Al4 Al6 2.8631(17) 2_776
Al4 Al9 2.8993(17) .
Al4 Al2 2.9216(16) 2_776
Al5 O9 1.836(3) .
Al5 O16 1.849(3) .
Al5 O8 1.881(3) .
Al5 O20 1.905(3) .
Al5 O11 1.918(3) .
Al5 O4 1.979(3) 2_776
Al5 Al8 2.9314(18) .
Al5 Al7 2.9330(17) .
Al6 O6 1.844(3) .
Al6 O5 1.858(3) 2_776
Al6 O15 1.880(3) .
Al6 O12 1.883(3) .
Al6 O2 1.950(3) .
Al6 O1 1.965(3) 2_776
Al6 Al4 2.8630(17) 2_776
Al6 Al9 2.8913(17) .
Al6 Al3 2.9309(16) 2_776
Al7 O22 1.828(3) .
Al7 O24 1.863(3) .
Al7 O7 1.865(3) .
Al7 O16 1.871(3) .
Al7 O23 1.911(3) .
Al7 O4 2.024(3) 2_776
Al7 Al8 2.9502(18) .
Al8 O25 1.834(3) .
Al8 O22 1.834(3) .
Al8 O8 1.869(3) .
Al8 O27 1.883(3) .
Al8 O17 1.901(3) .
Al8 O4 2.025(3) 2_776
Al9 O19 1.833(3) .
Al9 O13 1.848(3) .
Al9 O6 1.852(3) .
Al9 O26 1.876(3) .
Al9 O14 1.981(3) .
Al9 O1 1.992(3) 2_776
Al9 Al2 2.9297(16) 2_776
S1 O34 1.447(4) .
S1 O29 1.452(3) .
S1 O37 1.456(4) .
S1 C5 1.771(5) .
S2 O35 1.455(3) .
S2 O33 1.455(4) .
S2 O38 1.455(3) .
S2 C13 1.772(5) .
S3 O31 1.451(3) .
S3 O32 1.451(3) .
S3 O30 1.459(3) .
S3 C4 1.761(5) .
S4 O36 1.448(4) .
S4 O40 1.454(5) .
S4 O39 1.455(4) .
S4 C14 1.770(5) .
O1 Al6 1.965(3) 2_776
O1 Al9 1.992(3) 2_776
O1 Al1 2.030(3) 2_776
O2 Al4 1.951(3) 2_776
O2 Al3 2.087(3) 2_776
O3 H3A 0.91(3) .
O3 H3B 0.89(3) .
O4 Al5 1.979(3) 2_776
O4 Al7 2.024(3) 2_776
O4 Al8 2.025(3) 2_776
O5 Al6 1.858(3) 2_776
O5 H5A 0.87(3) .
O6 H6A 0.90(3) .
O7 H7A 0.86(3) .
O8 H8A 0.90(3) .
O9 H9A 0.86(3) .
O10 Al4 1.884(3) 2_776
O10 H10A 0.88(3) .
O11 H11A 0.91(3) .
O12 Al3 1.883(3) 2_776
O12 H12A 0.87(3) .
O13 H13A 0.84(3) .
O14 Al2 2.060(3) 2_776
O15 H15A 0.86(3) .
O16 H16A 0.89(3) .
O17 H17A 0.89(3) .
O17 H17B 0.91(3) .
O18 H18A 0.86(3) .
O19 H19A 0.86(3) .
O20 H20A 0.91(3) .
O20 H20B 0.94(3) .
O21 H21A 0.93(3) .
O21 H21B 0.90(3) .
O22 H22A 0.85(3) .
O23 H23A 0.95(3) .
O23 H23B 0.87(3) .
O24 H24A 0.88(3) .
O25 H25A 0.90(3) .
O26 Al2 1.885(3) 2_776
O26 H26A 0.89(3) .
O27 H27A 0.86(3) .
O28 H28A 0.89(3) .
O28 H28B 0.90(3) .
O41 H41A 0.93(3) .
O41 H41B 0.91(3) .
O42 H42A 0.91(3) .
O42 H42B 0.86(3) .
O43 H43A 0.90(3) .
O43 H43B 0.87(3) .
O44 H44A 0.94(3) .
O44 H44B 0.96(3) .
O45 H45A 0.94(3) .
O45 H45B 0.94(3) .
O46 H46A 0.94(3) .
O46 H46B 0.91(3) .
O47 H47A 0.94(3) .
O47 H47B 0.91(3) .
O48 H48A 0.95(3) .
O48 H48B 0.92(3) .
O49 H49A 0.88(3) .
O49 H49B 0.96(3) .
O50 H50A 1.01(3) .
O50 H50B 0.93(3) .
O51 H51A 0.90(3) .
O51 H51B 0.89(3) .
O52 H52A 0.85(3) .
O52 H52B 0.88(3) .
O53A O53B 0.701(10) .
O54A O54B 0.695(15) .
O55A O55B 1.187(13) .
O56 O56 0.88(3) 2_786
C1 C15 1.364(7) .
C1 C4 1.416(6) .
C1 H1 0.95 .
C2 C5 1.360(6) .
C2 C3 1.400(6) .
C2 H2 0.95 .
C3 C6 1.415(6) .
C3 C9 1.430(6) .
C4 C6 1.365(6) .
C5 C8 1.412(7) .
C6 H6 0.95 .
C7 C17 1.404(7) .
C7 C10 1.417(7) .
C7 C12 1.421(7) .
C8 C16 1.362(7) .
C8 H8 0.95 .
C9 C16 1.407(7) .
C9 C15 1.416(6) .
C10 C13 1.367(7) .
C10 H10 0.95 .
C11 C18 1.357(7) .
C11 C12 1.422(7) .
C11 H11 0.95 .
C12 C19 1.414(7) .
C13 C18 1.419(7) .
C14 C17 1.368(7) .
C14 C20 1.410(7) .
C15 H15 0.95 .
C16 H16 0.95 .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C20 1.364(7) .
C19 H19 0.95 .
C20 H20 0.95 .
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_4
O4 Ga1 O1 Al6 -118.98(17) . 2_776
O2 Ga1 O1 Al6 117.93(17) . 2_776
O14 Ga1 O1 Al6 1.4(2) . 2_776
O4 Ga1 O1 Al9 119.21(17) . 2_776
O2 Ga1 O1 Al9 -3.9(2) . 2_776
O14 Ga1 O1 Al9 -120.43(16) . 2_776
O4 Ga1 O1 Al1 1.6(2) . 2_776
O2 Ga1 O1 Al1 -121.47(16) . 2_776
O14 Ga1 O1 Al1 121.98(16) . 2_776
O4 Ga1 O2 Al6 118.22(17) . .
O14 Ga1 O2 Al6 -3.8(2) . .
O1 Ga1 O2 Al6 -119.77(17) . .
O4 Ga1 O2 Al4 -119.00(16) . 2_776
O14 Ga1 O2 Al4 118.96(16) . 2_776
O1 Ga1 O2 Al4 3.0(2) . 2_776
O4 Ga1 O2 Al3 -0.7(2) . 2_776
O14 Ga1 O2 Al3 -122.76(16) . 2_776
O1 Ga1 O2 Al3 121.29(16) . 2_776
O2 Ga1 O4 Al5 121.26(17) . 2_776
O14 Ga1 O4 Al5 -118.47(17) . 2_776
O1 Ga1 O4 Al5 -0.6(2) . 2_776
O2 Ga1 O4 Al7 1.2(2) . 2_776
O14 Ga1 O4 Al7 121.45(17) . 2_776
O1 Ga1 O4 Al7 -120.63(17) . 2_776
O2 Ga1 O4 Al8 -117.74(17) . 2_776
O14 Ga1 O4 Al8 2.5(2) . 2_776
O1 Ga1 O4 Al8 120.44(17) . 2_776
O18 Al4 O5 Al6 -83.55(15) . 2_776
O10 Al4 O5 Al6 178.09(14) 2_776 2_776
O14 Al4 O5 Al6 93.62(14) . 2_776
O2 Al4 O5 Al6 0.00(13) 2_776 2_776
Al9 Al4 O5 Al6 87.54(16) . 2_776
Al2 Al4 O5 Al6 138.34(11) 2_776 2_776
Al3 Al4 O5 Al6 -44.95(11) . 2_776
O15 Al6 O6 Al9 -85.60(15) . .
O12 Al6 O6 Al9 175.26(14) . .
O2 Al6 O6 Al9 90.82(14) . .
O1 Al6 O6 Al9 -1.64(13) 2_776 .
Al4 Al6 O6 Al9 82.55(17) 2_776 .
Al1 Al6 O6 Al9 -46.00(11) . .
Al3 Al6 O6 Al9 136.18(11) 2_776 .
O19 Al9 O6 Al6 82.95(15) . .
O13 Al9 O6 Al6 -43.9(8) . .
O26 Al9 O6 Al6 -173.95(14) . .
O14 Al9 O6 Al6 -90.21(14) . .
O1 Al9 O6 Al6 1.62(13) 2_776 .
Al4 Al9 O6 Al6 -82.67(17) . .
Al1 Al9 O6 Al6 45.85(11) . .
Al2 Al9 O6 Al6 -134.86(11) 2_776 .
O24 Al3 O7 Al7 4.71(14) . .
O18 Al3 O7 Al7 -168.60(14) . .
O28 Al3 O7 Al7 98.36(15) . .
O2 Al3 O7 Al7 -88.67(14) 2_776 .
Al6 Al3 O7 Al7 -81.23(17) 2_776 .
Al4 Al3 O7 Al7 -130.09(12) . .
O22 Al7 O7 Al3 27.1(8) . .
O24 Al7 O7 Al3 -4.70(14) . .
O16 Al7 O7 Al3 170.33(14) . .
O23 Al7 O7 Al3 -100.67(15) . .
O4 Al7 O7 Al3 89.88(15) 2_776 .
Al5 Al7 O7 Al3 132.38(11) . .
Al8 Al7 O7 Al3 79.45(18) . .
O25 Al8 O8 Al5 62.6(9) . .
O22 Al8 O8 Al5 -79.33(15) . .
O27 Al8 O8 Al5 90.62(15) . .
O17 Al8 O8 Al5 -172.94(15) . .
O4 Al8 O8 Al5 -0.43(13) 2_776 .
Al2 Al8 O8 Al5 85.39(16) . .
Al7 Al8 O8 Al5 -43.61(11) . .
O16 Al5 O8 Al8 81.64(15) . .
O20 Al5 O8 Al8 175.61(15) . .
O11 Al5 O8 Al8 -92.73(14) . .
O4 Al5 O8 Al8 0.44(13) 2_776 .
Al1 Al5 O8 Al8 -86.92(16) . .
Al7 Al5 O8 Al8 43.91(11) . .
O19 Al1 O9 Al5 166.30(15) . .
O3 Al1 O9 Al5 -98.63(16) . .
O11 Al1 O9 Al5 -4.81(14) . .
O1 Al1 O9 Al5 85.57(15) 2_776 .
Al6 Al1 O9 Al5 76.69(19) . .
Al9 Al1 O9 Al5 128.85(12) . .
O16 Al5 O9 Al1 -169.75(15) . .
O20 Al5 O9 Al1 96.05(16) . .
O11 Al5 O9 Al1 4.82(14) . .
O4 Al5 O9 Al1 -87.60(15) 2_776 .
Al8 Al5 O9 Al1 -79.1(2) . .
Al7 Al5 O9 Al1 -131.43(12) . .
O6 Al6 O12 Al3 -91.40(15) . 2_776
O5 Al6 O12 Al3 82.95(15) 2_776 2_776
O15 Al6 O12 Al3 176.27(14) . 2_776
O2 Al6 O12 Al3 0.75(14) . 2_776
Al4 Al6 O12 Al3 43.49(12) 2_776 2_776
Al9 Al6 O12 Al3 -87.29(17) . 2_776
Al1 Al6 O12 Al3 179.11(9) . 2_776
O18 Al4 O13 Al9 177.44(15) . .
O10 Al4 O13 Al9 -84.11(15) 2_776 .
O14 Al4 O13 Al9 -0.12(14) . .
O2 Al4 O13 Al9 93.50(15) 2_776 .
Al6 Al4 O13 Al9 86.62(17) 2_776 .
Al2 Al4 O13 Al9 -44.87(12) 2_776 .
Al3 Al4 O13 Al9 138.47(12) . .
O19 Al9 O13 Al4 -173.91(15) . .
O6 Al9 O13 Al4 -47.1(8) . .
O26 Al9 O13 Al4 83.17(16) . .
O14 Al9 O13 Al4 0.12(14) . .
O1 Al9 O13 Al4 -91.93(15) 2_776 .
Al6 Al9 O13 Al4 -83.26(17) . .
Al1 Al9 O13 Al4 -135.91(12) . .
Al2 Al9 O13 Al4 44.74(12) 2_776 .
O4 Ga1 O14 Al4 117.31(17) . .
O2 Ga1 O14 Al4 -120.13(17) . .
O1 Ga1 O14 Al4 -2.4(2) . .
O4 Ga1 O14 Al9 -118.26(17) . .
O2 Ga1 O14 Al9 4.3(2) . .
O1 Ga1 O14 Al9 121.99(17) . .
O4 Ga1 O14 Al2 -1.3(2) . 2_776
O2 Ga1 O14 Al2 121.22(15) . 2_776
O1 Ga1 O14 Al2 -121.08(15) . 2_776
O6 Al6 O15 Al1 81.18(14) . .
O5 Al6 O15 Al1 -89.96(14) 2_776 .
O12 Al6 O15 Al1 177.09(14) . .
O1 Al6 O15 Al1 -0.64(14) 2_776 .
Al4 Al6 O15 Al1 -87.43(16) 2_776 .
Al9 Al6 O15 Al1 42.69(11) . .
Al3 Al6 O15 Al1 -179.43(8) 2_776 .
O9 Al5 O16 Al7 96.84(16) . .
O8 Al5 O16 Al7 -80.66(16) . .
O20 Al5 O16 Al7 -170.29(15) . .
O4 Al5 O16 Al7 0.80(14) 2_776 .
Al1 Al5 O16 Al7 88.45(16) . .
Al8 Al5 O16 Al7 -42.63(12) . .
O22 Al7 O16 Al5 78.04(16) . .
O7 Al7 O16 Al5 -94.96(16) . .
O23 Al7 O16 Al5 172.34(16) . .
O4 Al7 O16 Al5 -0.79(14) 2_776 .
Al3 Al7 O16 Al5 -86.77(17) . .
Al8 Al7 O16 Al5 42.35(12) . .
O13 Al4 O18 Al3 -90.22(15) . .
O5 Al4 O18 Al3 83.23(15) . .
O10 Al4 O18 Al3 177.08(14) 2_776 .
O2 Al4 O18 Al3 1.05(14) 2_776 .
Al6 Al4 O18 Al3 43.85(12) 2_776 .
Al9 Al4 O18 Al3 -88.05(16) . .
Al2 Al4 O18 Al3 -179.71(8) 2_776 .
O7 Al3 O18 Al4 91.09(15) . .
O24 Al3 O18 Al4 52.6(8) . .
O12 Al3 O18 Al4 -81.13(15) 2_776 .
O28 Al3 O18 Al4 -174.11(15) . .
O2 Al3 O18 Al4 -1.00(13) 2_776 .
Al7 Al3 O18 Al4 81.46(16) . .
Al6 Al3 O18 Al4 -42.74(11) 2_776 .
O13 Al9 O19 Al1 93.28(15) . .
O6 Al9 O19 Al1 -77.90(15) . .
O26 Al9 O19 Al1 -173.77(14) . .
O1 Al9 O19 Al1 2.65(13) 2_776 .
Al6 Al9 O19 Al1 -39.80(12) . .
Al4 Al9 O19 Al1 88.28(16) . .
Al2 Al9 O19 Al1 -179.35(9) 2_776 .
O9 Al1 O19 Al9 -97.69(15) . .
O3 Al1 O19 Al9 168.43(14) . .
O15 Al1 O19 Al9 78.26(15) . .
O11 Al1 O19 Al9 -48.4(7) . .
O1 Al1 O19 Al9 -2.61(13) 2_776 .
Al5 Al1 O19 Al9 -86.65(16) . .
Al6 Al1 O19 Al9 39.58(12) . .
O24 Al7 O22 Al8 95.39(16) . .
O7 Al7 O22 Al8 64.5(8) . .
O16 Al7 O22 Al8 -78.85(16) . .
O23 Al7 O22 Al8 -167.82(16) . .
O4 Al7 O22 Al8 0.32(14) 2_776 .
Al3 Al7 O22 Al8 86.48(17) . .
Al5 Al7 O22 Al8 -41.96(13) . .
O25 Al8 O22 Al7 -93.42(17) . .
O8 Al8 O22 Al7 80.08(16) . .
O27 Al8 O22 Al7 -38.2(8) . .
O17 Al8 O22 Al7 172.94(16) . .
O4 Al8 O22 Al7 -0.32(14) 2_776 .
Al2 Al8 O22 Al7 -84.26(18) . .
Al5 Al8 O22 Al7 41.99(13) . .
O7 Al3 O24 Al7 -4.71(14) . .
O12 Al3 O24 Al7 168.22(14) 2_776 .
O18 Al3 O24 Al7 34.9(8) . .
O28 Al3 O24 Al7 -98.35(15) . .
O2 Al3 O24 Al7 87.36(14) 2_776 .
Al6 Al3 O24 Al7 129.11(11) 2_776 .
Al4 Al3 O24 Al7 78.65(17) . .
O22 Al7 O24 Al3 -169.17(14) . .
O7 Al7 O24 Al3 4.67(14) . .
O23 Al7 O24 Al3 96.00(15) . .
O4 Al7 O24 Al3 -89.24(15) 2_776 .
Al5 Al7 O24 Al3 -81.79(19) . .
Al8 Al7 O24 Al3 -132.71(12) . .
O22 Al8 O25 Al2 169.30(15) . .
O8 Al8 O25 Al2 27.6(9) . .
O27 Al8 O25 Al2 -1.13(14) . .
O17 Al8 O25 Al2 -96.87(16) . .
O4 Al8 O25 Al2 89.51(15) 2_776 .
Al5 Al8 O25 Al2 80.11(19) . .
Al7 Al8 O25 Al2 132.85(12) . .
O27 Al2 O25 Al8 1.14(14) . .
O26 Al2 O25 Al8 -171.94(15) 2_776 .
O21 Al2 O25 Al8 94.96(16) . .
O10 Al2 O25 Al8 -34.8(9) . .
O14 Al2 O25 Al8 -90.51(15) 2_776 .
Al4 Al2 O25 Al8 -82.30(18) 2_776 .
Al9 Al2 O25 Al8 -133.09(12) 2_776 .
O19 Al9 O26 Al2 -174.47(13) . 2_776
O13 Al9 O26 Al2 -80.33(15) . 2_776
O6 Al9 O26 Al2 91.24(15) . 2_776
O14 Al9 O26 Al2 -0.89(13) . 2_776
Al6 Al9 O26 Al2 86.09(16) . 2_776
Al4 Al9 O26 Al2 -42.52(11) . 2_776
Al1 Al9 O26 Al2 179.54(8) . 2_776
O25 Al2 O27 Al8 -1.10(14) . .
O21 Al2 O27 Al8 -96.48(15) . .
O10 Al2 O27 Al8 172.93(14) . .
O14 Al2 O27 Al8 92.15(14) 2_776 .
Al4 Al2 O27 Al8 133.60(11) 2_776 .
Al9 Al2 O27 Al8 84.44(16) 2_776 .
O25 Al8 O27 Al2 1.11(14) . .
O22 Al8 O27 Al2 -55.5(8) . .
O8 Al8 O27 Al2 -173.86(15) . .
O17 Al8 O27 Al2 93.13(15) . .
O4 Al8 O27 Al2 -92.73(14) 2_776 .
Al5 Al8 O27 Al2 -135.07(12) . .
Al7 Al8 O27 Al2 -86.31(17) . .
C5 C2 C3 C6 -178.9(5) . .
C5 C2 C3 C9 2.2(7) . .
C15 C1 C4 C6 -0.5(7) . .
C15 C1 C4 S3 177.8(4) . .
O31 S3 C4 C6 140.2(4) . .
O32 S3 C4 C6 -99.2(4) . .
O30 S3 C4 C6 20.1(4) . .
O31 S3 C4 C1 -38.2(4) . .
O32 S3 C4 C1 82.5(4) . .
O30 S3 C4 C1 -158.2(4) . .
C3 C2 C5 C8 -1.9(7) . .
C3 C2 C5 S1 178.3(4) . .
O34 S1 C5 C2 -72.1(4) . .
O29 S1 C5 C2 167.1(4) . .
O37 S1 C5 C2 47.8(4) . .
O34 S1 C5 C8 108.1(4) . .
O29 S1 C5 C8 -12.6(5) . .
O37 S1 C5 C8 -132.0(4) . .
C1 C4 C6 C3 0.1(7) . .
S3 C4 C6 C3 -178.2(4) . .
C2 C3 C6 C4 -179.0(5) . .
C9 C3 C6 C4 0.0(7) . .
C2 C5 C8 C16 0.1(8) . .
S1 C5 C8 C16 179.8(4) . .
C2 C3 C9 C16 -0.6(7) . .
C6 C3 C9 C16 -179.6(5) . .
C2 C3 C9 C15 179.3(4) . .
C6 C3 C9 C15 0.3(7) . .
C17 C7 C10 C13 -178.3(5) . .
C12 C7 C10 C13 1.8(7) . .
C18 C11 C12 C19 -179.6(5) . .
C18 C11 C12 C7 1.9(7) . .
C17 C7 C12 C19 -1.5(7) . .
C10 C7 C12 C19 178.4(5) . .
C17 C7 C12 C11 177.0(5) . .
C10 C7 C12 C11 -3.1(7) . .
C7 C10 C13 C18 0.7(8) . .
C7 C10 C13 S2 -176.7(4) . .
O35 S2 C13 C10 -21.1(5) . .
O33 S2 C13 C10 -141.0(4) . .
O38 S2 C13 C10 99.5(4) . .
O35 S2 C13 C18 161.5(4) . .
O33 S2 C13 C18 41.6(5) . .
O38 S2 C13 C18 -77.9(4) . .
O36 S4 C14 C17 139.0(4) . .
O40 S4 C14 C17 -100.5(5) . .
O39 S4 C14 C17 19.6(5) . .
O36 S4 C14 C20 -40.5(5) . .
O40 S4 C14 C20 80.1(5) . .
O39 S4 C14 C20 -159.9(5) . .
C4 C1 C15 C9 0.8(7) . .
C16 C9 C15 C1 179.2(5) . .
C3 C9 C15 C1 -0.8(7) . .
C5 C8 C16 C9 1.5(8) . .
C15 C9 C16 C8 178.8(5) . .
C3 C9 C16 C8 -1.2(8) . .
C20 C14 C17 C7 0.0(8) . .
S4 C14 C17 C7 -179.4(4) . .
C10 C7 C17 C14 -179.0(5) . .
C12 C7 C17 C14 0.9(8) . .
C12 C11 C18 C13 0.5(8) . .
C10 C13 C18 C11 -1.9(8) . .
S2 C13 C18 C11 175.5(4) . .
C11 C12 C19 C20 -177.2(5) . .
C7 C12 C19 C20 1.2(8) . .
C12 C19 C20 C14 -0.3(8) . .
C17 C14 C20 C19 -0.3(8) . .
S4 C14 C20 C19 179.1(4) . .
loop_
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1 PubChem 139186369
