#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009655.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_7009655
loop_
_publ_author_name
'Chen, Wu-Yong'
'Eaborn, Colin'
'Gorrell, Ian B.'
'Hitchcock, Peter B.'
'Smith, J. David'
_publ_section_title
;
 Syntheses and crystal structures of some lithium di- and
 tri-(thiolato)[tris(trimethylsilyl)methyl]aluminates
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2313
_journal_paper_doi               10.1039/b002489i
_journal_year                    2000
_chemical_formula_structural     '[(Tsi)AlH(StBu)2Li(thf)]'
_chemical_formula_sum            'C22 H54 Al Li O S2 Si3'
_chemical_formula_weight         516.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.737(4)
_cell_length_b                   14.610(3)
_cell_length_c                   23.040(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     6623(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_molecular_graphics    'CAMERON (Watkin and Pearce,1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       ' Enraf-Nonius CAD4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11948
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   0.977
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         11630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      0.977
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0977P)²+8.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2043
_refine_ls_wR_factor_obs         0.1568
_reflns_number_observed          7701
_reflns_number_total             11632
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002489i.txt
_cod_data_source_block           jul1198
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+8.0487P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+8.0487P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6623.3(22)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al1 Al 0.44324(6) 0.27316(9) 0.36704(6) 0.0290(3) Uani 1 d . .
H1 H 0.4670(24) 0.2898(32) 0.4447(23) 0.048(14) Uiso 1 d . .
Al2 Al 0.13817(6) 0.74508(9) 0.48091(6) 0.0244(3) Uani 1 d . .
H2 H 0.2173(22) 0.7506(29) 0.5262(21) 0.035(12) Uiso 1 d . .
Li1 Li 0.5472(6) 0.2546(7) 0.3123(5) 0.063(3) Uani 1 d . .
Li2 Li 0.0277(5) 0.7232(7) 0.5284(5) 0.057(2) Uani 1 d . .
S1 S 0.49278(6) 0.14236(9) 0.34766(6) 0.0408(3) Uani 1 d . .
S2 S 0.49361(6) 0.38692(9) 0.33103(6) 0.0385(3) Uani 1 d . .
S3 S 0.09138(6) 0.61126(8) 0.50173(5) 0.0315(3) Uani 1 d . .
S4 S 0.07813(6) 0.85589(8) 0.50763(5) 0.0334(3) Uani 1 d . .
Si1 Si 0.30285(6) 0.35957(9) 0.34243(7) 0.0354(3) Uani 1 d . .
Si2 Si 0.30962(7) 0.15294(9) 0.31960(7) 0.0405(3) Uani 1 d . .
Si3 Si 0.32325(7) 0.29239(9) 0.22400(6) 0.0389(3) Uani 1 d . .
Si4 Si 0.02862(7) 0.70616(10) 0.33561(6) 0.0375(3) Uani 1 d . .
Si5 Si 0.18457(7) 0.68978(10) 0.37661(6) 0.0377(3) Uani 1 d . .
Si6 Si 0.11842(7) 0.87974(9) 0.36550(6) 0.0353(3) Uani 1 d . .
O1 O 0.5924(2) 0.2500(3) 0.2598(2) 0.0648(12) Uani 1 d . .
O2 O -0.0440(2) 0.7162(3) 0.5513(2) 0.0619(12) Uani 1 d . .
C1 C 0.3421(2) 0.2689(3) 0.3101(2) 0.0277(9) Uani 1 d . .
C2 C 0.3494(3) 0.4714(3) 0.3596(3) 0.0480(13) Uani 1 d . .
H2C H 0.3975(3) 0.4610(3) 0.3879(3) 0.072 Uiso 1 calc R .
H2B H 0.3297(3) 0.5129(3) 0.3806(3) 0.072 Uiso 1 calc R .
H2A H 0.3454(3) 0.4988(3) 0.3193(3) 0.072 Uiso 1 calc R .
C3 C 0.2123(2) 0.3889(4) 0.2883(3) 0.0500(14) Uani 1 d . .
H3C H 0.1848(2) 0.3329(4) 0.2773(3) 0.075 Uiso 1 calc R .
H3B H 0.2102(2) 0.4174(4) 0.2490(3) 0.075 Uiso 1 calc R .
H3A H 0.1945(2) 0.4315(4) 0.3103(3) 0.075 Uiso 1 calc R .
C4 C 0.3037(3) 0.3271(4) 0.4219(3) 0.0515(14) Uani 1 d . .
H4C H 0.2801(3) 0.2686(4) 0.4176(3) 0.077 Uiso 1 calc R .
H4B H 0.2806(3) 0.3746(4) 0.4353(3) 0.077 Uiso 1 calc R .
H4A H 0.3508(3) 0.3212(4) 0.4541(3) 0.077 Uiso 1 calc R .
C5 C 0.3530(3) 0.1066(4) 0.4035(3) 0.0514(14) Uani 1 d . .
H5C H 0.3492(3) 0.1512(4) 0.4336(3) 0.077 Uiso 1 calc R .
H5B H 0.4010(3) 0.0955(4) 0.4142(3) 0.077 Uiso 1 calc R .
H5A H 0.3313(3) 0.0491(4) 0.4064(3) 0.077 Uiso 1 calc R .
C6 C 0.2158(3) 0.1511(4) 0.2999(3) 0.062(2) Uani 1 d . .
H6C H 0.1899(3) 0.1746(4) 0.2564(3) 0.093 Uiso 1 calc R .
H6B H 0.2073(3) 0.1895(4) 0.3305(3) 0.093 Uiso 1 calc R .
H6A H 0.2017(3) 0.0881(4) 0.3025(3) 0.093 Uiso 1 calc R .
C7 C 0.3205(3) 0.0616(4) 0.2673(3) 0.063(2) Uani 1 d . .
H7C H 0.2989(3) 0.0813(4) 0.2224(3) 0.095 Uiso 1 calc R .
H7B H 0.2993(3) 0.0047(4) 0.2722(3) 0.095 Uiso 1 calc R .
H7A H 0.3691(3) 0.0511(4) 0.2800(3) 0.095 Uiso 1 calc R .
C8 C 0.2361(3) 0.2537(4) 0.1651(3) 0.059(2) Uani 1 d . .
H8C H 0.2302(3) 0.1888(4) 0.1720(3) 0.089 Uiso 1 calc R .
H8B H 0.2314(3) 0.2627(4) 0.1212(3) 0.089 Uiso 1 calc R .
H8A H 0.2014(3) 0.2897(4) 0.1714(3) 0.089 Uiso 1 calc R .
C9 C 0.3853(3) 0.2369(4) 0.1976(3) 0.058(2) Uani 1 d . .
H9C H 0.3871(3) 0.1710(4) 0.2060(3) 0.086 Uiso 1 calc R .
H9B H 0.4305(3) 0.2636(4) 0.2214(3) 0.086 Uiso 1 calc R .
H9A H 0.3706(3) 0.2473(4) 0.1516(3) 0.086 Uiso 1 calc R .
C10 C 0.3262(3) 0.4159(4) 0.2047(3) 0.0517(14) Uani 1 d . .
H10C H 0.3159(3) 0.4224(4) 0.1592(3) 0.078 Uiso 1 calc R .
H10B H 0.3717(3) 0.4402(4) 0.2308(3) 0.078 Uiso 1 calc R .
H10A H 0.2926(3) 0.4499(4) 0.2141(3) 0.078 Uiso 1 calc R .
C11 C 0.5585(3) 0.0826(4) 0.4180(3) 0.0492(13) Uani 1 d . .
C12 C 0.5378(4) -0.0185(4) 0.4085(4) 0.082(2) Uani 1 d . .
H12C H 0.5363(4) -0.0399(4) 0.3676(4) 0.123 Uiso 1 calc R .
H12B H 0.4929(4) -0.0255(4) 0.4082(4) 0.123 Uiso 1 calc R .
H12A H 0.5711(4) -0.0547(4) 0.4436(4) 0.123 Uiso 1 calc R .
C13 C 0.5611(3) 0.1167(4) 0.4811(3) 0.0544(15) Uani 1 d . .
H13C H 0.5167(3) 0.1079(4) 0.4816(3) 0.082 Uiso 1 calc R .
H13B H 0.5727(3) 0.1819(4) 0.4860(3) 0.082 Uiso 1 calc R .
H13A H 0.5957(3) 0.0824(4) 0.5165(3) 0.082 Uiso 1 calc R .
C14 C 0.6267(3) 0.0953(5) 0.4157(3) 0.074(2) Uani 1 d . .
H14C H 0.6240(3) 0.0730(5) 0.3746(3) 0.111 Uiso 1 calc R .
H14B H 0.6616(3) 0.0608(5) 0.4508(3) 0.111 Uiso 1 calc R .
H14A H 0.6387(3) 0.1605(5) 0.4204(3) 0.111 Uiso 1 calc R .
C15 C 0.5664(3) 0.4407(4) 0.4000(3) 0.0505(14) Uani 1 d . .
C16 C 0.6185(3) 0.3675(6) 0.4344(4) 0.105(3) Uani 1 d . .
H16C H 0.6340(3) 0.3391(6) 0.4044(4) 0.158 Uiso 1 calc R .
H16B H 0.5980(3) 0.3208(6) 0.4512(4) 0.158 Uiso 1 calc R .
H16A H 0.6573(3) 0.3953(6) 0.4700(4) 0.158 Uiso 1 calc R .
C17 C 0.5975(3) 0.5076(5) 0.3712(4) 0.080(2) Uani 1 d . .
H17C H 0.6133(3) 0.4752(5) 0.3429(4) 0.120 Uiso 1 calc R .
H17B H 0.6360(3) 0.5381(5) 0.4055(4) 0.120 Uiso 1 calc R .
H17A H 0.5634(3) 0.5534(5) 0.3465(4) 0.120 Uiso 1 calc R .
C18 C 0.5411(4) 0.4863(6) 0.4437(4) 0.107(3) Uani 1 d . .
H18C H 0.5211(4) 0.4404(6) 0.4616(4) 0.160 Uiso 1 calc R .
H18B H 0.5066(4) 0.5319(6) 0.4196(4) 0.160 Uiso 1 calc R .
H18A H 0.5791(4) 0.5167(6) 0.4787(4) 0.160 Uiso 1 calc R .
C19 C 0.6118(6) 0.3295(6) 0.2358(5) 0.137(4) Uani 1 d . .
H19B H 0.6533(6) 0.3571(6) 0.2693(5) 0.164 Uiso 1 calc R .
H19A H 0.5749(6) 0.3756(6) 0.2217(5) 0.164 Uiso 1 calc R .
C20 C 0.6246(8) 0.2983(7) 0.1811(6) 0.173(6) Uani 1 d . .
H20B H 0.6015(8) 0.3391(7) 0.1437(6) 0.207 Uiso 1 calc R .
H20A H 0.6739(8) 0.2986(7) 0.1925(6) 0.207 Uiso 1 calc R .
C21 C 0.6001(9) 0.2146(8) 0.1676(7) 0.205(8) Uani 1 d . .
H21B H 0.6291(9) 0.1769(8) 0.1535(7) 0.246 Uiso 1 calc R .
H21A H 0.5536(9) 0.2159(8) 0.1326(7) 0.246 Uiso 1 calc R .
C22 C 0.5990(6) 0.1749(6) 0.2268(6) 0.143(5) Uani 1 d . .
H22B H 0.5600(6) 0.1327(6) 0.2160(6) 0.171 Uiso 1 calc R .
H22A H 0.6416(6) 0.1414(6) 0.2522(6) 0.171 Uiso 1 calc R .
C23 C 0.1149(2) 0.7552(3) 0.3863(2) 0.0261(9) Uani 1 d . .
C24 C -0.0357(2) 0.7380(4) 0.3668(2) 0.0469(13) Uani 1 d . .
H24C H -0.0368(2) 0.8047(4) 0.3709(2) 0.070 Uiso 1 calc R .
H24B H -0.0232(2) 0.7096(4) 0.4089(2) 0.070 Uiso 1 calc R .
H24A H -0.0808(2) 0.7163(4) 0.3369(2) 0.070 Uiso 1 calc R .
C25 C 0.0254(3) 0.5782(4) 0.3301(2) 0.0541(15) Uani 1 d . .
H25C H -0.0212(3) 0.5587(4) 0.3030(2) 0.081 Uiso 1 calc R .
H25B H 0.0399(3) 0.5521(4) 0.3731(2) 0.081 Uiso 1 calc R .
H25A H 0.0558(3) 0.5569(4) 0.3115(2) 0.081 Uiso 1 calc R .
C26 C -0.0084(3) 0.7446(4) 0.2491(2) 0.058(2) Uani 1 d . .
H26C H -0.0087(3) 0.8116(4) 0.2473(2) 0.087 Uiso 1 calc R .
H26B H -0.0550(3) 0.7216(4) 0.2267(2) 0.087 Uiso 1 calc R .
H26A H 0.0194(3) 0.7205(4) 0.2283(2) 0.087 Uiso 1 calc R .
C27 C 0.1666(3) 0.6618(4) 0.2908(3) 0.062(2) Uani 1 d . .
H27C H 0.1568(3) 0.7184(4) 0.2656(3) 0.092 Uiso 1 calc R .
H27B H 0.1273(3) 0.6207(4) 0.2727(3) 0.092 Uiso 1 calc R .
H27A H 0.2064(3) 0.6318(4) 0.2897(3) 0.092 Uiso 1 calc R .
C28 C 0.2022(3) 0.5772(4) 0.4191(2) 0.0482(13) Uani 1 d . .
H28C H 0.1604(3) 0.5409(4) 0.4037(2) 0.072 Uiso 1 calc R .
H28B H 0.2188(3) 0.5875(4) 0.4653(2) 0.072 Uiso 1 calc R .
H28A H 0.2368(3) 0.5442(4) 0.4106(2) 0.072 Uiso 1 calc R .
C29 C 0.2681(3) 0.7508(4) 0.4106(3) 0.0516(14) Uani 1 d . .
H29C H 0.2628(3) 0.8111(4) 0.3904(3) 0.077 Uiso 1 calc R .
H29B H 0.3016(3) 0.7150(4) 0.4022(3) 0.077 Uiso 1 calc R .
H29A H 0.2836(3) 0.7584(4) 0.4569(3) 0.077 Uiso 1 calc R .
C30 C 0.1323(3) 0.8959(4) 0.2904(3) 0.0539(15) Uani 1 d . .
H30C H 0.0969(3) 0.8632(4) 0.2547(3) 0.081 Uiso 1 calc R .
H30B H 0.1770(3) 0.8716(4) 0.2975(3) 0.081 Uiso 1 calc R .
H30A H 0.1303(3) 0.9613(4) 0.2801(3) 0.081 Uiso 1 calc R .
C31 C 0.1887(3) 0.9448(4) 0.4297(3) 0.0512(14) Uani 1 d . .
H31C H 0.2320(3) 0.9134(4) 0.4404(3) 0.077 Uiso 1 calc R .
H31B H 0.1799(3) 0.9484(4) 0.4680(3) 0.077 Uiso 1 calc R .
H31A H 0.1910(3) 1.0068(4) 0.4144(3) 0.077 Uiso 1 calc R .
C32 C 0.0390(3) 0.9468(4) 0.3497(3) 0.0525(14) Uani 1 d . .
H32C H -0.0002(3) 0.9162(4) 0.3163(3) 0.079 Uiso 1 calc R .
H32B H 0.0433(3) 1.0087(4) 0.3356(3) 0.079 Uiso 1 calc R .
H32A H 0.0323(3) 0.9503(4) 0.3892(3) 0.079 Uiso 1 calc R .
C33 C 0.1460(2) 0.5641(3) 0.5826(2) 0.0343(11) Uani 1 d . .
C34 C 0.1098(3) 0.4796(4) 0.5901(3) 0.063(2) Uani 1 d . .
H34C H 0.0652(3) 0.4969(4) 0.5877(3) 0.094 Uiso 1 calc R .
H34B H 0.1369(3) 0.4510(4) 0.6317(3) 0.094 Uiso 1 calc R .
H34A H 0.1038(3) 0.4362(4) 0.5557(3) 0.094 Uiso 1 calc R .
C35 C 0.1520(4) 0.6328(4) 0.6336(3) 0.078(2) Uani 1 d . .
H35C H 0.1066(4) 0.6477(4) 0.6301(3) 0.117 Uiso 1 calc R .
H35B H 0.1739(4) 0.6885(4) 0.6278(3) 0.117 Uiso 1 calc R .
H35A H 0.1794(4) 0.6067(4) 0.6760(3) 0.117 Uiso 1 calc R .
C36 C 0.2145(3) 0.5390(5) 0.5861(3) 0.072(2) Uani 1 d . .
H36C H 0.2089(3) 0.4944(5) 0.5525(3) 0.109 Uiso 1 calc R .
H36B H 0.2424(3) 0.5123(5) 0.6282(3) 0.109 Uiso 1 calc R .
H36A H 0.2368(3) 0.5940(5) 0.5800(3) 0.109 Uiso 1 calc R .
C37 C 0.1260(3) 0.9196(3) 0.5834(2) 0.0454(13) Uani 1 d . .
C38 C 0.0884(4) 0.9009(5) 0.6262(3) 0.082(2) Uani 1 d . .
H38C H 0.0408(4) 0.9200(5) 0.6035(3) 0.123 Uiso 1 calc R .
H38B H 0.1102(4) 0.9356(5) 0.6662(3) 0.123 Uiso 1 calc R .
H38A H 0.0903(4) 0.8354(5) 0.6359(3) 0.123 Uiso 1 calc R .
C39 C 0.1986(3) 0.8906(4) 0.6176(3) 0.071(2) Uani 1 d . .
H39C H 0.2006(3) 0.8254(4) 0.6281(3) 0.107 Uiso 1 calc R .
H39B H 0.2207(3) 0.9262(4) 0.6572(3) 0.107 Uiso 1 calc R .
H39A H 0.2219(3) 0.9014(4) 0.5901(3) 0.107 Uiso 1 calc R .
C40 C 0.1191(4) 1.0191(4) 0.5661(3) 0.080(2) Uani 1 d . .
H40C H 0.0709(4) 1.0350(4) 0.5438(3) 0.121 Uiso 1 calc R .
H40B H 0.1415(4) 1.0313(4) 0.5378(3) 0.121 Uiso 1 calc R .
H40A H 0.1405(4) 1.0559(4) 0.6051(3) 0.121 Uiso 1 calc R .
C41 C -0.0629(3) 0.6449(4) 0.5828(3) 0.0485(13) Uani 1 d . .
H41B H -0.0301(3) 0.6409(4) 0.6284(3) 0.058 Uiso 1 calc R .
H41A H -0.0640(3) 0.5853(4) 0.5620(3) 0.058 Uiso 1 calc R .
C42 C -0.1316(3) 0.6691(5) 0.5771(4) 0.071(2) Uani 1 d . .
H42B H -0.1665(3) 0.6282(5) 0.5462(4) 0.085 Uiso 1 calc R .
H42A H -0.1335(3) 0.6643(5) 0.6192(4) 0.085 Uiso 1 calc R .
C43 C -0.1423(4) 0.7619(6) 0.5546(6) 0.126(4) Uani 1 d . .
H43B H -0.1878(4) 0.7675(6) 0.5184(6) 0.151 Uiso 1 calc R .
H43A H -0.1407(4) 0.8028(6) 0.5894(6) 0.151 Uiso 1 calc R .
C44 C -0.0937(5) 0.7878(6) 0.5351(6) 0.144(5) Uani 1 d . .
H44B H -0.0719(5) 0.8455(6) 0.5566(6) 0.173 Uiso 1 calc R .
H44A H -0.1146(5) 0.7983(6) 0.4882(6) 0.173 Uiso 1 calc R .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 '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'
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
C1 Al1 S1 108.28(13) . . ?
C1 Al1 S2 109.65(14) . . ?
S1 Al1 S2 101.05(7) . . ?
C1 Al1 Li1 121.5(3) . . ?
S1 Al1 Li1 50.2(2) . . ?
S2 Al1 Li1 50.9(2) . . ?
C1 Al1 H1 117.3(16) . . ?
S1 Al1 H1 111.8(16) . . ?
S2 Al1 H1 107.6(16) . . ?
Li1 Al1 H1 121.2(17) . . ?
C23 Al2 S4 108.88(13) . . ?
C23 Al2 S3 110.49(14) . . ?
S4 Al2 S3 100.70(6) . . ?
C23 Al2 Li2 121.4(2) . . ?
S4 Al2 Li2 50.3(2) . . ?
S3 Al2 Li2 50.4(2) . . ?
C23 Al2 H2 114.1(16) . . ?
S4 Al2 H2 111.4(16) . . ?
S3 Al2 H2 110.5(15) . . ?
Li2 Al2 H2 124.6(16) . . ?
O1 Li1 S1 133.0(6) . . ?
O1 Li1 S2 125.6(5) . . ?
S1 Li1 S2 98.4(3) . . ?
O1 Li1 Al1 165.8(6) . . ?
S1 Li1 Al1 49.2(2) . . ?
S2 Li1 Al1 49.1(2) . . ?
O2 Li2 S4 128.3(5) . . ?
O2 Li2 S3 133.4(5) . . ?
S4 Li2 S3 98.0(3) . . ?
O2 Li2 Al2 175.0(5) . . ?
S4 Li2 Al2 48.7(2) . . ?
S3 Li2 Al2 49.3(2) . . ?
C11 S1 Al1 117.7(2) . . ?
C11 S1 Li1 108.3(3) . . ?
Al1 S1 Li1 80.6(3) . . ?
C15 S2 Al1 110.6(2) . . ?
C15 S2 Li1 101.1(3) . . ?
Al1 S2 Li1 80.0(2) . . ?
C33 S3 Al2 111.4(2) . . ?
C33 S3 Li2 100.9(3) . . ?
Al2 S3 Li2 80.3(2) . . ?
C37 S4 Al2 116.4(2) . . ?
C37 S4 Li2 110.0(3) . . ?
Al2 S4 Li2 81.0(2) . . ?
C2 Si1 C3 105.2(2) . . ?
C2 Si1 C4 103.5(3) . . ?
C3 Si1 C4 106.1(2) . . ?
C2 Si1 C1 113.6(2) . . ?
C3 Si1 C1 114.8(2) . . ?
C4 Si1 C1 112.7(2) . . ?
C5 Si2 C7 105.0(3) . . ?
C5 Si2 C1 113.2(2) . . ?
C7 Si2 C1 114.1(2) . . ?
C5 Si2 C6 105.1(3) . . ?
C7 Si2 C6 104.6(3) . . ?
C1 Si2 C6 113.9(2) . . ?
C10 Si3 C1 114.4(2) . . ?
C10 Si3 C9 103.7(3) . . ?
C1 Si3 C9 113.4(2) . . ?
C10 Si3 C8 104.1(3) . . ?
C1 Si3 C8 114.0(2) . . ?
C9 Si3 C8 106.1(3) . . ?
C25 Si4 C23 114.9(2) . . ?
C25 Si4 C24 105.0(3) . . ?
C23 Si4 C24 112.1(2) . . ?
C25 Si4 C26 103.8(3) . . ?
C23 Si4 C26 114.0(2) . . ?
C24 Si4 C26 106.1(3) . . ?
C28 Si5 C29 104.7(3) . . ?
C28 Si5 C23 112.4(2) . . ?
C29 Si5 C23 113.2(2) . . ?
C28 Si5 C27 105.2(3) . . ?
C29 Si5 C27 105.9(3) . . ?
C23 Si5 C27 114.5(2) . . ?
C31 Si6 C32 105.2(3) . . ?
C31 Si6 C23 113.3(2) . . ?
C32 Si6 C23 114.6(2) . . ?
C31 Si6 C30 105.4(3) . . ?
C32 Si6 C30 104.4(2) . . ?
C23 Si6 C30 113.0(2) . . ?
C22 O1 C19 108.6(5) . . ?
C22 O1 Li1 126.6(5) . . ?
C19 O1 Li1 123.3(5) . . ?
C41 O2 C44 108.6(4) . . ?
C41 O2 Li2 130.2(5) . . ?
C44 O2 Li2 121.1(5) . . ?
Si3 C1 Si2 111.2(2) . . ?
Si3 C1 Si1 110.8(2) . . ?
Si2 C1 Si1 109.3(2) . . ?
Si3 C1 Al1 111.6(2) . . ?
Si2 C1 Al1 108.0(2) . . ?
Si1 C1 Al1 105.7(2) . . ?
Si1 C2 H2C 109.5(2) . . ?
Si1 C2 H2B 109.5(2) . . ?
H2C C2 H2B 109.5 . . ?
Si1 C2 H2A 109.5(2) . . ?
H2C C2 H2A 109.5 . . ?
H2B C2 H2A 109.5 . . ?
Si1 C3 H3C 109.5(2) . . ?
Si1 C3 H3B 109.5(2) . . ?
H3C C3 H3B 109.5 . . ?
Si1 C3 H3A 109.5(2) . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
Si1 C4 H4C 109.5(2) . . ?
Si1 C4 H4B 109.5(2) . . ?
H4C C4 H4B 109.5 . . ?
Si1 C4 H4A 109.5(2) . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
Si2 C5 H5C 109.5(2) . . ?
Si2 C5 H5B 109.5(2) . . ?
H5C C5 H5B 109.5 . . ?
Si2 C5 H5A 109.5(2) . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
Si2 C6 H6C 109.5(2) . . ?
Si2 C6 H6B 109.5(2) . . ?
H6C C6 H6B 109.5 . . ?
Si2 C6 H6A 109.5(2) . . ?
H6C C6 H6A 109.5 . . ?
H6B C6 H6A 109.5 . . ?
Si2 C7 H7C 109.5(2) . . ?
Si2 C7 H7B 109.5(2) . . ?
H7C C7 H7B 109.5 . . ?
Si2 C7 H7A 109.5(2) . . ?
H7C C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
Si3 C8 H8C 109.5(2) . . ?
Si3 C8 H8B 109.5(2) . . ?
H8C C8 H8B 109.5 . . ?
Si3 C8 H8A 109.5(2) . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
Si3 C9 H9C 109.5(2) . . ?
Si3 C9 H9B 109.5(2) . . ?
H9C C9 H9B 109.5 . . ?
Si3 C9 H9A 109.5(2) . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
Si3 C10 H10C 109.5(2) . . ?
Si3 C10 H10B 109.5(2) . . ?
H10C C10 H10B 109.5 . . ?
Si3 C10 H10A 109.5(2) . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
C13 C11 C14 110.7(5) . . ?
C13 C11 C12 110.1(5) . . ?
C14 C11 C12 110.2(5) . . ?
C13 C11 S1 112.5(4) . . ?
C14 C11 S1 108.2(4) . . ?
C12 C11 S1 104.9(4) . . ?
C11 C12 H12C 109.5(4) . . ?
C11 C12 H12B 109.5(4) . . ?
H12C C12 H12B 109.5 . . ?
C11 C12 H12A 109.5(3) . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
C11 C13 H13C 109.5(3) . . ?
C11 C13 H13B 109.5(3) . . ?
H13C C13 H13B 109.5 . . ?
C11 C13 H13A 109.5(3) . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C11 C14 H14C 109.5(3) . . ?
C11 C14 H14B 109.5(3) . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5(4) . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C18 C15 C17 111.8(6) . . ?
C18 C15 C16 111.7(7) . . ?
C17 C15 C16 108.4(5) . . ?
C18 C15 S2 109.9(4) . . ?
C17 C15 S2 106.0(4) . . ?
C16 C15 S2 108.8(4) . . ?
C15 C16 H16C 109.5(4) . . ?
C15 C16 H16B 109.5(3) . . ?
H16C C16 H16B 109.5 . . ?
C15 C16 H16A 109.5(4) . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C15 C17 H17C 109.5(4) . . ?
C15 C17 H17B 109.5(4) . . ?
H17C C17 H17B 109.5 . . ?
C15 C17 H17A 109.5(4) . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C15 C18 H18C 109.5(4) . . ?
C15 C18 H18B 109.5(5) . . ?
H18C C18 H18B 109.5 . . ?
C15 C18 H18A 109.5(3) . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
O1 C19 C20 106.0(7) . . ?
O1 C19 H19B 110.5(6) . . ?
C20 C19 H19B 110.5(8) . . ?
O1 C19 H19A 110.5(5) . . ?
C20 C19 H19A 110.5(7) . . ?
H19B C19 H19A 108.7 . . ?
C21 C20 C19 106.5(8) . . ?
C21 C20 H20B 110.4(10) . . ?
C19 C20 H20B 110.4(7) . . ?
C21 C20 H20A 110.4(10) . . ?
C19 C20 H20A 110.4(8) . . ?
H20B C20 H20A 108.6 . . ?
C20 C21 C22 107.8(10) . . ?
C20 C21 H21B 110.1(8) . . ?
C22 C21 H21B 110.1(6) . . ?
C20 C21 H21A 110.1(11) . . ?
C22 C21 H21A 110.1(8) . . ?
H21B C21 H21A 108.5 . . ?
O1 C22 C21 104.0(7) . . ?
O1 C22 H22B 111.0(5) . . ?
C21 C22 H22B 111.0(8) . . ?
O1 C22 H22A 111.0(6) . . ?
C21 C22 H22A 111.0(8) . . ?
H22B C22 H22A 109.0 . . ?
Si5 C23 Si4 111.9(2) . . ?
Si5 C23 Si6 109.7(2) . . ?
Si4 C23 Si6 110.3(2) . . ?
Si5 C23 Al2 104.2(2) . . ?
Si4 C23 Al2 111.6(2) . . ?
Si6 C23 Al2 109.0(2) . . ?
Si4 C24 H24C 109.5(2) . . ?
Si4 C24 H24B 109.5(2) . . ?
H24C C24 H24B 109.5 . . ?
Si4 C24 H24A 109.5(2) . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
Si4 C25 H25C 109.5(2) . . ?
Si4 C25 H25B 109.5(2) . . ?
H25C C25 H25B 109.5 . . ?
Si4 C25 H25A 109.5(2) . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
Si4 C26 H26C 109.5(2) . . ?
Si4 C26 H26B 109.5(2) . . ?
H26C C26 H26B 109.5 . . ?
Si4 C26 H26A 109.5(2) . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si5 C27 H27C 109.5(2) . . ?
Si5 C27 H27B 109.5(2) . . ?
H27C C27 H27B 109.5 . . ?
Si5 C27 H27A 109.5(2) . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si5 C28 H28C 109.5(2) . . ?
Si5 C28 H28B 109.5(2) . . ?
H28C C28 H28B 109.5 . . ?
Si5 C28 H28A 109.5(2) . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
Si5 C29 H29C 109.5(2) . . ?
Si5 C29 H29B 109.5(2) . . ?
H29C C29 H29B 109.5 . . ?
Si5 C29 H29A 109.5(2) . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
Si6 C30 H30C 109.5(2) . . ?
Si6 C30 H30B 109.5(2) . . ?
H30C C30 H30B 109.5 . . ?
Si6 C30 H30A 109.5(2) . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
Si6 C31 H31C 109.5(2) . . ?
Si6 C31 H31B 109.5(2) . . ?
H31C C31 H31B 109.5 . . ?
Si6 C31 H31A 109.5(2) . . ?
H31C C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
Si6 C32 H32C 109.5(2) . . ?
Si6 C32 H32B 109.5(2) . . ?
H32C C32 H32B 109.5 . . ?
Si6 C32 H32A 109.5(2) . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C36 C33 C35 111.4(5) . . ?
C36 C33 C34 110.3(5) . . ?
C35 C33 C34 109.3(5) . . ?
C36 C33 S3 109.9(3) . . ?
C35 C33 S3 109.9(4) . . ?
C34 C33 S3 105.9(3) . . ?
C33 C34 H34C 109.5(3) . . ?
C33 C34 H34B 109.5(3) . . ?
H34C C34 H34B 109.5 . . ?
C33 C34 H34A 109.5(3) . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C33 C35 H35C 109.5(4) . . ?
C33 C35 H35B 109.5(3) . . ?
H35C C35 H35B 109.5 . . ?
C33 C35 H35A 109.5(3) . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?
C33 C36 H36C 109.5(3) . . ?
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 C1 2.026(4) . ?
Al1 S1 2.328(2) . ?
Al1 S2 2.329(2) . ?
Al1 Li1 3.032(9) . ?
Al1 H1 1.66(5) . ?
Al2 C23 2.023(4) . ?
Al2 S4 2.321(2) . ?
Al2 S3 2.346(2) . ?
Al2 Li2 3.049(9) . ?
Al2 H2 1.59(4) . ?
Li1 O1 1.856(10) . ?
Li1 S1 2.361(10) . ?
Li1 S2 2.389(10) . ?
Li2 O2 1.850(9) . ?
Li2 S4 2.374(10) . ?
Li2 S3 2.386(10) . ?
S1 C11 1.861(5) . ?
S2 C15 1.872(6) . ?
S3 C33 1.865(4) . ?
S4 C37 1.858(5) . ?
Si1 C2 1.874(5) . ?
Si1 C3 1.879(5) . ?
Si1 C4 1.885(5) . ?
Si1 C1 1.892(4) . ?
Si2 C5 1.880(5) . ?
Si2 C7 1.880(6) . ?
Si2 C1 1.884(4) . ?
Si2 C6 1.891(5) . ?
Si3 C10 1.866(5) . ?
Si3 C1 1.879(5) . ?
Si3 C9 1.883(6) . ?
Si3 C8 1.889(6) . ?
Si4 C25 1.873(5) . ?
Si4 C23 1.880(4) . ?
Si4 C24 1.883(5) . ?
Si4 C26 1.891(5) . ?
Si5 C28 1.869(5) . ?
Si5 C29 1.870(5) . ?
Si5 C23 1.882(4) . ?
Si5 C27 1.889(5) . ?
Si6 C31 1.873(5) . ?
Si6 C32 1.882(5) . ?
Si6 C23 1.891(4) . ?
Si6 C30 1.893(5) . ?
O1 C22 1.376(8) . ?
O1 C19 1.424(8) . ?
O2 C41 1.425(6) . ?
O2 C44 1.434(8) . ?
C2 H2C 0.98 . ?
C2 H2B 0.98 . ?
C2 H2A 0.98 . ?
C3 H3C 0.98 . ?
C3 H3B 0.98 . ?
C3 H3A 0.98 . ?
C4 H4C 0.98 . ?
C4 H4B 0.98 . ?
C4 H4A 0.98 . ?
C5 H5C 0.98 . ?
C5 H5B 0.98 . ?
C5 H5A 0.98 . ?
C6 H6C 0.98 . ?
C6 H6B 0.98 . ?
C6 H6A 0.98 . ?
C7 H7C 0.98 . ?
C7 H7B 0.98 . ?
C7 H7A 0.98 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 H10C 0.98 . ?
C10 H10B 0.98 . ?
C10 H10A 0.98 . ?
C11 C13 1.515(8) . ?
C11 C14 1.516(8) . ?
C11 C12 1.532(8) . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C18 1.494(9) . ?
C15 C17 1.494(8) . ?
C15 C16 1.514(9) . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 H17C 0.98 . ?
C17 H17B 0.98 . ?
C17 H17A 0.98 . ?
C18 H18C 0.98 . ?
C18 H18B 0.98 . ?
C18 H18A 0.98 . ?
C19 C20 1.473(10) . ?
C19 H19B 0.99 . ?
C19 H19A 0.99 . ?
C20 C21 1.318(14) . ?
C20 H20B 0.99 . ?
C20 H20A 0.99 . ?
C21 C22 1.492(13) . ?
C21 H21B 0.99 . ?
C21 H21A 0.99 . ?
C22 H22B 0.99 . ?
C22 H22A 0.99 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 H29C 0.98 . ?
C29 H29B 0.98 . ?
C29 H29A 0.98 . ?
C30 H30C 0.98 . ?
C30 H30B 0.98 . ?
C30 H30A 0.98 . ?
C31 H31C 0.98 . ?
C31 H31B 0.98 . ?
C31 H31A 0.98 . ?
C32 H32C 0.98 . ?
C32 H32B 0.98 . ?
C32 H32A 0.98 . ?
C33 C36 1.501(7) . ?
C33 C35 1.508(7) . ?
C33 C34 1.512(7) . ?
C34 H34C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C35 H35C 0.98 . ?
C35 H35B 0.98 . ?
C35 H35A 0.98 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 C39 1.494(8) . ?
C37 C40 1.498(8) . ?
C37 C38 1.548(8) . ?
C38 H38C 0.98 . ?
C38 H38B 0.98 . ?
C38 H38A 0.98 . ?
C39 H39C 0.98 . ?
C39 H39B 0.98 . ?
C39 H39A 0.98 . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 C42 1.486(8) . ?
C41 H41B 0.99 . ?
C41 H41A 0.99 . ?
C42 C43 1.433(10) . ?
C42 H42B 0.99 . ?
C42 H42A 0.99 . ?
C43 C44 1.367(9) . ?
C43 H43B 0.99 . ?
C43 H43A 0.99 . ?
C44 H44B 0.99 . ?
C44 H44A 0.99 . ?
