#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102247.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_7102247
loop_
_publ_author_name
'Jancik, Vojtech'
'Rascón-Cruz, Fernando'
'Cea-Olivares, Raymundo'
'Toscano, Rubén A'
_publ_section_title
;
 Soluble, reactive and stable - unique aluminosilicate ligands and a
 heterobimetallic derivative [LAl(SLi)(micro-O)Si(OLi.2thf)(OtBu)2]2.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4528
_journal_page_last               4530
_journal_paper_doi               10.1039/b707895a
_journal_year                    2007
_chemical_formula_moiety         'C90 H150 Al2 Li4 N4 O12 S2 Si2, C4 H8 O'
_chemical_formula_sum            'C94 H158 Al2 Li4 N4 O13 S2 Si2'
_chemical_formula_weight         1754.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.248(2)
_cell_length_b                   23.568(4)
_cell_length_c                   16.509(2)
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.33
_cell_volume                     5061.4(13)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39473
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.9348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                6312
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707895a.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.93754(5) -0.02492(3) 0.59672(4) 0.03012(16) Uani 1 1 d . . .
Si1 Si 0.90319(5) 0.15189(3) 0.58308(4) 0.02848(18) Uani 1 1 d . . .
Al1 Al 0.92461(5) 0.03809(3) 0.69159(4) 0.02565(18) Uani 1 1 d . . .
O1 O 0.91089(13) 0.10742(7) 0.65907(10) 0.0310(4) Uani 1 1 d . . .
N1 N 0.81520(15) 0.01877(8) 0.75076(12) 0.0283(5) Uani 1 1 d . . .
C1 C 0.7482(2) -0.03771(13) 0.85632(17) 0.0430(7) Uani 1 1 d . . .
H1A H 0.6854 -0.0159 0.8369 0.064 Uiso 0.50 1 calc PR . .
H1B H 0.7668 -0.0350 0.9165 0.064 Uiso 0.50 1 calc PR . .
H1C H 0.7365 -0.0775 0.8402 0.064 Uiso 0.50 1 calc PR . .
H1D H 0.7738 -0.0698 0.8922 0.064 Uiso 0.50 1 calc PR . .
H1E H 0.6923 -0.0506 0.8126 0.064 Uiso 0.50 1 calc PR . .
H1F H 0.7226 -0.0081 0.8889 0.064 Uiso 0.50 1 calc PR . .
Li1 Li 0.9426(3) 0.04752(18) 0.4950(3) 0.0371(10) Uani 1 1 d . . .
O2 O 0.94233(13) 0.12487(7) 0.50613(10) 0.0318(4) Uani 1 1 d . A .
N2 N 1.03383(15) 0.03378(8) 0.78764(12) 0.0268(5) Uani 1 1 d . . .
Li2 Li 1.0475(4) 0.1343(2) 0.4461(3) 0.0411(11) Uani 1 1 d . . .
O3 O 0.78460(13) 0.17720(7) 0.55957(10) 0.0350(4) Uani 1 1 d . . .
C2 C 0.83480(19) -0.01404(10) 0.81812(15) 0.0298(6) Uani 1 1 d . . .
C3 C 0.9345(2) -0.02727(11) 0.85939(16) 0.0337(6) Uani 1 1 d . . .
H3A H 0.936(2) -0.0532(11) 0.9046(16) 0.040 Uiso 1 1 d . . .
O4 O 0.96960(13) 0.20783(7) 0.62285(11) 0.0352(4) Uani 1 1 d . . .
C4 C 1.02655(19) -0.00123(11) 0.84974(15) 0.0297(6) Uani 1 1 d . . .
C5 C 1.1191(2) -0.01383(12) 0.91712(15) 0.0379(7) Uani 1 1 d . . .
H5A H 1.1582 0.0212 0.9319 0.057 Uiso 1 1 calc R . .
H5B H 1.1630 -0.0420 0.8971 0.057 Uiso 1 1 calc R . .
H5C H 1.0956 -0.0288 0.9658 0.057 Uiso 1 1 calc R . .
C6 C 1.12801(19) 0.06678(11) 0.79464(14) 0.0296(6) Uani 1 1 d . . .
C7 C 1.21446(19) 0.04393(11) 0.76951(15) 0.0329(6) Uani 1 1 d . . .
C8 C 1.3044(2) 0.07631(13) 0.78177(17) 0.0435(7) Uani 1 1 d . . .
H8A H 1.3643 0.0613 0.7658 0.052 Uiso 1 1 calc R . .
C9 C 1.3082(2) 0.12978(13) 0.81657(18) 0.0476(8) Uani 1 1 d . . .
H9A H 1.3698 0.1513 0.8239 0.057 Uiso 1 1 calc R . .
C10 C 1.2221(2) 0.15170(12) 0.84060(17) 0.0444(7) Uani 1 1 d . . .
H10A H 1.2251 0.1885 0.8643 0.053 Uiso 1 1 calc R . .
C11 C 1.1304(2) 0.12093(11) 0.83089(15) 0.0353(6) Uani 1 1 d . . .
C12 C 1.0400(2) 0.14475(11) 0.86429(17) 0.0401(7) Uani 1 1 d . . .
H12A H 0.9789 0.1205 0.8430 0.048 Uiso 1 1 calc R . .
C13 C 1.0135(2) 0.20528(12) 0.83601(19) 0.0512(8) Uani 1 1 d . . .
H13A H 0.9961 0.2064 0.7756 0.077 Uiso 1 1 calc R . .
H13B H 1.0727 0.2300 0.8552 0.077 Uiso 1 1 calc R . .
H13C H 0.9546 0.2185 0.8589 0.077 Uiso 1 1 calc R . .
C14 C 1.0607(3) 0.14114(15) 0.9580(2) 0.0656(10) Uani 1 1 d . . .
H14A H 1.0722 0.1015 0.9751 0.098 Uiso 1 1 calc R . .
H14B H 1.0014 0.1561 0.9788 0.098 Uiso 1 1 calc R . .
H14C H 1.1219 0.1636 0.9806 0.098 Uiso 1 1 calc R . .
C15 C 1.2153(2) -0.01451(11) 0.73026(16) 0.0354(6) Uani 1 1 d . . .
H15A H 1.1484 -0.0334 0.7328 0.042 Uiso 1 1 calc R . .
C16 C 1.3019(2) -0.05266(13) 0.77480(19) 0.0528(8) Uani 1 1 d . . .
H16A H 1.2950 -0.0906 0.7501 0.079 Uiso 1 1 calc R . .
H16B H 1.2976 -0.0553 0.8333 0.079 Uiso 1 1 calc R . .
H16C H 1.3684 -0.0364 0.7695 0.079 Uiso 1 1 calc R . .
C17 C 1.2233(2) -0.00890(12) 0.63923(16) 0.0423(7) Uani 1 1 d . . .
H17A H 1.1695 0.0167 0.6114 0.063 Uiso 1 1 calc R . .
H17B H 1.2147 -0.0463 0.6129 0.063 Uiso 1 1 calc R . .
H17C H 1.2909 0.0065 0.6352 0.063 Uiso 1 1 calc R . .
C18 C 0.70840(18) 0.03526(11) 0.72091(15) 0.0296(6) Uani 1 1 d . . .
C19 C 0.64078(19) -0.00192(11) 0.67143(15) 0.0321(6) Uani 1 1 d . . .
C20 C 0.5388(2) 0.01557(12) 0.64478(17) 0.0377(7) Uani 1 1 d . . .
H20A H 0.4916 -0.0092 0.6115 0.045 Uiso 1 1 calc R . .
C21 C 0.5055(2) 0.06807(12) 0.66605(17) 0.0401(7) Uani 1 1 d . . .
H21A H 0.4361 0.0793 0.6472 0.048 Uiso 1 1 calc R . .
C22 C 0.5732(2) 0.10420(12) 0.71466(17) 0.0401(7) Uani 1 1 d . . .
H22A H 0.5496 0.1401 0.7294 0.048 Uiso 1 1 calc R . .
C23 C 0.6760(2) 0.08900(11) 0.74266(16) 0.0340(6) Uani 1 1 d . . .
C24 C 0.7489(2) 0.13044(12) 0.79566(17) 0.0414(7) Uani 1 1 d . . .
H24A H 0.8201 0.1215 0.7876 0.050 Uiso 1 1 calc R . .
C25 C 0.7275(3) 0.19225(12) 0.7713(2) 0.0563(9) Uani 1 1 d . . .
H25A H 0.7296 0.1971 0.7127 0.084 Uiso 1 1 calc R . .
H25B H 0.7799 0.2164 0.8044 0.084 Uiso 1 1 calc R . .
H25C H 0.6594 0.2030 0.7812 0.084 Uiso 1 1 calc R . .
C26 C 0.7470(3) 0.12268(15) 0.88689(19) 0.0724(11) Uani 1 1 d . . .
H26A H 0.7671 0.0837 0.9034 0.109 Uiso 1 1 calc R . .
H26B H 0.6775 0.1300 0.8966 0.109 Uiso 1 1 calc R . .
H26C H 0.7952 0.1493 0.9194 0.109 Uiso 1 1 calc R . .
C27 C 0.6715(2) -0.05997(11) 0.64294(16) 0.0371(6) Uani 1 1 d . . .
H27A H 0.7454 -0.0665 0.6679 0.045 Uiso 1 1 calc R . .
C28 C 0.6609(2) -0.06156(12) 0.54965(17) 0.0432(7) Uani 1 1 d . . .
H28A H 0.7025 -0.0312 0.5320 0.065 Uiso 1 1 calc R . .
H28B H 0.5887 -0.0562 0.5238 0.065 Uiso 1 1 calc R . .
H28C H 0.6849 -0.0983 0.5330 0.065 Uiso 1 1 calc R . .
C29 C 0.6079(2) -0.10832(12) 0.67114(19) 0.0505(8) Uani 1 1 d . . .
H29A H 0.6108 -0.1055 0.7308 0.076 Uiso 1 1 calc R . .
H29B H 0.6362 -0.1450 0.6583 0.076 Uiso 1 1 calc R . .
H29C H 0.5363 -0.1053 0.6423 0.076 Uiso 1 1 calc R . .
C30 C 0.69531(19) 0.15814(11) 0.50284(16) 0.0344(6) Uani 1 1 d . . .
C31 C 0.6768(2) 0.09550(11) 0.51631(17) 0.0389(7) Uani 1 1 d . . .
H31A H 0.6630 0.0898 0.5720 0.058 Uiso 1 1 calc R . .
H31B H 0.7379 0.0737 0.5100 0.058 Uiso 1 1 calc R . .
H31C H 0.6176 0.0825 0.4756 0.058 Uiso 1 1 calc R . .
C32 C 0.7095(2) 0.16942(12) 0.41528(17) 0.0438(7) Uani 1 1 d . . .
H32A H 0.7244 0.2098 0.4091 0.066 Uiso 1 1 calc R . .
H32B H 0.6465 0.1592 0.3766 0.066 Uiso 1 1 calc R . .
H32C H 0.7669 0.1466 0.4036 0.066 Uiso 1 1 calc R . .
C33 C 0.6057(2) 0.19339(13) 0.52234(18) 0.0475(8) Uani 1 1 d . . .
H33A H 0.6201 0.2338 0.5163 0.071 Uiso 1 1 calc R . .
H33B H 0.5974 0.1858 0.5791 0.071 Uiso 1 1 calc R . .
H33C H 0.5424 0.1831 0.4841 0.071 Uiso 1 1 calc R . .
C34 C 0.9619(2) 0.26696(11) 0.59944(18) 0.0427(7) Uani 1 1 d . . .
C35 C 0.8704(3) 0.29369(13) 0.6282(2) 0.0645(10) Uani 1 1 d . . .
H35A H 0.8068 0.2760 0.5990 0.097 Uiso 1 1 calc R . .
H35B H 0.8687 0.3345 0.6163 0.097 Uiso 1 1 calc R . .
H35C H 0.8766 0.2878 0.6877 0.097 Uiso 1 1 calc R . .
C36 C 1.0604(3) 0.29494(13) 0.6442(2) 0.0642(10) Uani 1 1 d . . .
H36A H 1.1196 0.2778 0.6258 0.096 Uiso 1 1 calc R . .
H36B H 1.0668 0.2894 0.7038 0.096 Uiso 1 1 calc R . .
H36C H 1.0582 0.3356 0.6317 0.096 Uiso 1 1 calc R . .
C37 C 0.9526(3) 0.27304(13) 0.5065(2) 0.0610(9) Uani 1 1 d . . .
H37A H 0.8898 0.2541 0.4785 0.091 Uiso 1 1 calc R . .
H37B H 1.0124 0.2556 0.4895 0.091 Uiso 1 1 calc R . .
H37C H 0.9496 0.3134 0.4918 0.091 Uiso 1 1 calc R . .
O5 O 1.1749(17) 0.1716(11) 0.5010(10) 0.0449(18) Uani 0.594(11) 1 d PDU A 1
C38 C 1.2189(14) 0.1617(8) 0.5870(10) 0.0454(17) Uani 0.594(11) 1 d PDU A 1
H38A H 1.2337 0.1208 0.5971 0.054 Uiso 0.594(11) 1 calc PR A 1
H38B H 1.1711 0.1743 0.6228 0.054 Uiso 0.594(11) 1 calc PR A 1
C39 C 1.3175(7) 0.1962(4) 0.6039(5) 0.0545(19) Uani 0.594(11) 1 d PDU A 1
H39A H 1.3772 0.1727 0.5969 0.065 Uiso 0.594(11) 1 calc PR A 1
H39B H 1.3299 0.2119 0.6606 0.065 Uiso 0.594(11) 1 calc PR A 1
C40 C 1.2987(6) 0.2434(3) 0.5401(4) 0.0556(16) Uani 0.594(11) 1 d PDU A 1
H40A H 1.2619 0.2757 0.5595 0.067 Uiso 0.594(11) 1 calc PR A 1
H40B H 1.3640 0.2571 0.5263 0.067 Uiso 0.594(11) 1 calc PR A 1
C41 C 1.2329(9) 0.2139(6) 0.4673(5) 0.0476(16) Uani 0.594(11) 1 d PDU A 1
H41A H 1.1863 0.2414 0.4337 0.057 Uiso 0.594(11) 1 calc PR A 1
H41B H 1.2766 0.1961 0.4319 0.057 Uiso 0.594(11) 1 calc PR A 1
O5A O 1.172(2) 0.1715(16) 0.5105(15) 0.046(2) Uani 0.406(11) 1 d PDU A 2
C38A C 1.210(2) 0.1577(12) 0.5955(15) 0.047(2) Uani 0.406(11) 1 d PDU A 2
H38C H 1.2349 0.1181 0.6007 0.057 Uiso 0.406(11) 1 calc PR A 2
H38D H 1.1543 0.1618 0.6278 0.057 Uiso 0.406(11) 1 calc PR A 2
C39A C 1.2973(10) 0.1989(6) 0.6270(7) 0.050(2) Uani 0.406(11) 1 d PDU A 2
H39C H 1.3534 0.1800 0.6658 0.060 Uiso 0.406(11) 1 calc PR A 2
H39D H 1.2727 0.2320 0.6546 0.060 Uiso 0.406(11) 1 calc PR A 2
C40A C 1.3324(7) 0.2163(6) 0.5473(6) 0.0520(18) Uani 0.406(11) 1 d PDU A 2
H40C H 1.3651 0.2543 0.5526 0.062 Uiso 0.406(11) 1 calc PR A 2
H40D H 1.3810 0.1884 0.5315 0.062 Uiso 0.406(11) 1 calc PR A 2
C41A C 1.2313(13) 0.2170(9) 0.4857(8) 0.050(2) Uani 0.406(11) 1 d PDU A 2
H41C H 1.1956 0.2538 0.4876 0.060 Uiso 0.406(11) 1 calc PR A 2
H41D H 1.2433 0.2108 0.4289 0.060 Uiso 0.406(11) 1 calc PR A 2
O6 O 1.0275(6) 0.1747(7) 0.3376(4) 0.0450(12) Uani 0.751(12) 1 d PDU A 1
C42 C 1.0940(5) 0.1630(6) 0.2795(4) 0.0465(13) Uani 0.751(12) 1 d PDU A 1
H42A H 1.1132 0.1223 0.2809 0.056 Uiso 0.751(12) 1 calc PR A 1
H42B H 1.1574 0.1861 0.2921 0.056 Uiso 0.751(12) 1 calc PR A 1
C43 C 1.0310(5) 0.1788(3) 0.1958(3) 0.0524(13) Uani 0.751(12) 1 d PDU A 1
H43A H 1.0323 0.2202 0.1860 0.063 Uiso 0.751(12) 1 calc PR A 1
H43B H 1.0552 0.1586 0.1505 0.063 Uiso 0.751(12) 1 calc PR A 1
C44 C 0.9250(4) 0.1588(3) 0.2055(4) 0.0522(13) Uani 0.751(12) 1 d PDU A 1
H44A H 0.9172 0.1175 0.1960 0.063 Uiso 0.751(12) 1 calc PR A 1
H44B H 0.8705 0.1790 0.1669 0.063 Uiso 0.751(12) 1 calc PR A 1
C45 C 0.9216(4) 0.1738(3) 0.2946(3) 0.0575(14) Uani 0.751(12) 1 d PDU A 1
H45A H 0.8893 0.2114 0.2978 0.069 Uiso 0.751(12) 1 calc PR A 1
H45B H 0.8818 0.1451 0.3191 0.069 Uiso 0.751(12) 1 calc PR A 1
O6A O 1.039(2) 0.177(2) 0.3388(13) 0.047(2) Uani 0.249(12) 1 d PDU A 2
C42A C 1.0791(15) 0.1609(19) 0.2663(14) 0.048(2) Uani 0.249(12) 1 d PDU A 2
H42C H 1.0965 0.1200 0.2679 0.058 Uiso 0.249(12) 1 calc PR A 2
H42D H 1.1420 0.1829 0.2637 0.058 Uiso 0.249(12) 1 calc PR A 2
C43A C 0.9960(16) 0.1738(11) 0.1920(10) 0.052(2) Uani 0.249(12) 1 d PDU A 2
H43C H 1.0057 0.2117 0.1687 0.062 Uiso 0.249(12) 1 calc PR A 2
H43D H 0.9937 0.1447 0.1484 0.062 Uiso 0.249(12) 1 calc PR A 2
C44A C 0.9005(12) 0.1719(8) 0.2299(12) 0.055(2) Uani 0.249(12) 1 d PDU A 2
H44C H 0.8798 0.1325 0.2395 0.066 Uiso 0.249(12) 1 calc PR A 2
H44D H 0.8421 0.1921 0.1956 0.066 Uiso 0.249(12) 1 calc PR A 2
C45A C 0.9402(12) 0.2029(9) 0.3103(9) 0.054(2) Uani 0.249(12) 1 d PDU A 2
H45C H 0.9476 0.2441 0.3009 0.065 Uiso 0.249(12) 1 calc PR A 2
H45D H 0.8939 0.1973 0.3502 0.065 Uiso 0.249(12) 1 calc PR A 2
O7 O 0.6156(4) 0.0155(2) -0.0025(3) 0.0768(13) Uani 0.50 1 d PDU B -1
C46 C 0.5688(9) -0.0380(5) 0.0029(10) 0.087(3) Uani 0.50 1 d PDU B -1
H46A H 0.6148 -0.0629 0.0418 0.104 Uiso 0.50 1 calc PR B -1
H46B H 0.5545 -0.0566 -0.0519 0.104 Uiso 0.50 1 calc PR B -1
C47 C 0.4702(9) -0.0276(4) 0.0332(9) 0.097(3) Uani 0.50 1 d PDU B -1
H47A H 0.4137 -0.0511 0.0024 0.116 Uiso 0.50 1 calc PR B -1
H47B H 0.4784 -0.0362 0.0927 0.116 Uiso 0.50 1 calc PR B -1
C48 C 0.4493(10) 0.0344(5) 0.0170(11) 0.098(3) Uani 0.50 1 d PDU B -1
H48A H 0.4500 0.0550 0.0694 0.117 Uiso 0.50 1 calc PR B -1
H48B H 0.3815 0.0399 -0.0193 0.117 Uiso 0.50 1 calc PR B -1
C49 C 0.5341(8) 0.0554(4) -0.0244(9) 0.088(2) Uani 0.50 1 d PDU B -1
H49A H 0.5108 0.0568 -0.0850 0.106 Uiso 0.50 1 calc PR B -1
H49B H 0.5566 0.0938 -0.0044 0.106 Uiso 0.50 1 calc PR B -1
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Al Al 0.0645 0.0514 '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'
S S 0.1246 0.1234 '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
Al1 S1 Li1 91.96(11) . .
Al1 S1 Li1 137.48(11) . 3_756
Li1 S1 Li1 67.42(17) . 3_756
Al1 S1 Li2 149.08(10) . 3_756
Li1 S1 Li2 118.94(14) . 3_756
Li1 S1 Li2 62.68(14) 3_756 3_756
O2 Si1 O1 112.09(9) . .
O2 Si1 O4 114.01(10) . .
O1 Si1 O4 104.92(9) . .
O2 Si1 O3 113.24(9) . .
O1 Si1 O3 109.37(10) . .
O4 Si1 O3 102.47(9) . .
O1 Si1 Li1 81.47(11) . .
O4 Si1 Li1 136.93(11) . .
O3 Si1 Li1 115.63(11) . .
O1 Al1 N2 108.92(9) . .
O1 Al1 N1 109.51(9) . .
N2 Al1 N1 95.08(9) . .
O1 Al1 S1 116.08(7) . .
N2 Al1 S1 113.75(7) . .
N1 Al1 S1 111.50(7) . .
Si1 O1 Al1 147.43(11) . .
C2 N1 C18 117.2(2) . .
C2 N1 Al1 120.37(17) . .
C18 N1 Al1 122.25(15) . .
O2 Li1 S1 129.5(2) . .
O2 Li1 S1 107.0(2) . 3_756
S1 Li1 S1 112.58(17) . 3_756
O2 Li1 Li2 44.15(15) . .
S1 Li1 Li2 146.7(2) . .
S1 Li1 Li2 63.00(15) 3_756 .
O2 Li1 Li1 146.3(3) . 3_756
S1 Li1 Li1 57.12(16) . 3_756
S1 Li1 Li1 55.45(16) 3_756 3_756
Li2 Li1 Li1 109.5(3) . 3_756
O2 Li1 Si1 28.15(9) . .
S1 Li1 Si1 102.52(15) . .
S1 Li1 Si1 132.88(18) 3_756 .
Li2 Li1 Si1 70.33(15) . .
Li1 Li1 Si1 144.3(3) 3_756 .
Si1 O2 Li1 118.99(17) . .
Si1 O2 Li2 139.76(18) . .
Li1 O2 Li2 92.8(2) . .
C4 N2 C6 117.1(2) . .
C4 N2 Al1 120.69(16) . .
C6 N2 Al1 122.22(15) . .
O2 Li2 O5 118.0(8) . .
O2 Li2 O5A 113.2(11) . .
O5 Li2 O5A 4.9(15) . .
O2 Li2 O6 123.0(3) . .
O5 Li2 O6 99.0(6) . .
O5A Li2 O6 103.0(8) . .
O2 Li2 O6A 126.9(7) . .
O5 Li2 O6A 94.8(13) . .
O5A Li2 O6A 98.9(14) . .
O6 Li2 O6A 4.4(13) . .
O2 Li2 Li1 43.04(14) . .
O5 Li2 Li1 130.6(5) . .
O5A Li2 Li1 126.9(7) . .
O6 Li2 Li1 130.1(5) . .
O6A Li2 Li1 134.0(13) . .
O2 Li2 S1 97.19(19) . 3_756
O5 Li2 S1 116.8(10) . 3_756
O5A Li2 S1 117.9(14) . 3_756
O6 Li2 S1 103.0(4) . 3_756
O6A Li2 S1 103.7(12) . 3_756
Li1 Li2 S1 54.32(13) . 3_756
C30 O3 Si1 131.95(16) . .
N1 C2 C3 123.3(2) . .
N1 C2 C1 121.0(2) . .
C3 C2 C1 115.7(2) . .
C4 C3 C2 127.4(2) . .
C34 O4 Si1 131.22(17) . .
N2 C4 C3 123.4(2) . .
N2 C4 C5 121.2(2) . .
C3 C4 C5 115.4(2) . .
C7 C6 C11 121.4(2) . .
C7 C6 N2 120.6(2) . .
C11 C6 N2 117.9(2) . .
C8 C7 C6 118.1(2) . .
C8 C7 C15 118.8(2) . .
C6 C7 C15 123.1(2) . .
C9 C8 C7 121.4(3) . .
C10 C9 C8 119.7(3) . .
C9 C10 C11 121.4(3) . .
C10 C11 C6 117.9(3) . .
C10 C11 C12 119.7(2) . .
C6 C11 C12 122.3(2) . .
C11 C12 C13 112.8(2) . .
C11 C12 C14 110.3(2) . .
C13 C12 C14 110.6(2) . .
C7 C15 C16 113.0(2) . .
C7 C15 C17 110.3(2) . .
C16 C15 C17 109.7(2) . .
C19 C18 C23 121.4(2) . .
C19 C18 N1 120.2(2) . .
C23 C18 N1 118.5(2) . .
C18 C19 C20 118.1(2) . .
C18 C19 C27 124.2(2) . .
C20 C19 C27 117.7(2) . .
C21 C20 C19 121.3(3) . .
C22 C21 C20 119.8(3) . .
C21 C22 C23 121.3(3) . .
C22 C23 C18 118.1(2) . .
C22 C23 C24 119.7(2) . .
C18 C23 C24 122.2(2) . .
C26 C24 C25 109.8(2) . .
C26 C24 C23 111.3(2) . .
C25 C24 C23 113.3(2) . .
C28 C27 C19 110.8(2) . .
C28 C27 C29 109.7(2) . .
C19 C27 C29 112.1(2) . .
O3 C30 C32 109.4(2) . .
O3 C30 C31 110.1(2) . .
C32 C30 C31 111.3(2) . .
O3 C30 C33 105.6(2) . .
C32 C30 C33 110.3(2) . .
C31 C30 C33 110.1(2) . .
O4 C34 C35 109.6(2) . .
O4 C34 C36 106.1(2) . .
C35 C34 C36 109.3(3) . .
O4 C34 C37 110.4(2) . .
C35 C34 C37 111.0(3) . .
C36 C34 C37 110.3(3) . .
C41 O5 C38 110.4(7) . .
C41 O5 Li2 127.5(9) . .
C38 O5 Li2 122.0(9) . .
O5 C38 C39 105.4(6) . .
C38 C39 C40 104.0(6) . .
C41 C40 C39 102.1(6) . .
O5 C41 C40 106.3(7) . .
C41A O5A C38A 109.9(10) . .
C41A O5A Li2 128.4(14) . .
C38A O5A Li2 121.5(13) . .
O5A C38A C39A 106.9(9) . .
C38A C39A C40A 102.3(9) . .
C41A C40A C39A 101.8(8) . .
O5A C41A C40A 105.2(11) . .
C42 O6 C45 109.2(5) . .
C42 O6 Li2 120.6(7) . .
C45 O6 Li2 112.6(8) . .
O6 C42 C43 104.9(5) . .
C44 C43 C42 100.8(4) . .
C43 C44 C45 103.2(4) . .
O6 C45 C44 105.9(4) . .
C45A O6A C42A 107.0(14) . .
C45A O6A Li2 113(2) . .
C42A O6A Li2 129(3) . .
O6A C42A C43A 107.1(12) . .
C44A C43A C42A 101.2(11) . .
C43A C44A C45A 99.7(11) . .
O6A C45A C44A 102.7(14) . .
C46 O7 C49 106.6(8) . .
O7 C46 C47 107.0(8) . .
C48 C47 C46 104.0(7) . .
C47 C48 C49 105.9(8) . .
O7 C49 C48 105.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 Al1 2.1885(10) .
S1 Li1 2.404(4) .
S1 Li1 2.452(5) 3_756
S1 Li2 2.689(5) 3_756
Si1 O2 1.5929(18) .
Si1 O1 1.6229(17) .
Si1 O4 1.6508(18) .
Si1 O3 1.6565(18) .
Si1 Li1 2.954(4) .
Al1 O1 1.7188(18) .
Al1 N2 1.936(2) .
Al1 N1 1.949(2) .
N1 C2 1.339(3) .
N1 C18 1.460(3) .
C1 C2 1.516(4) .
Li1 O2 1.832(5) .
Li1 S1 2.452(5) 3_756
Li1 Li2 2.682(6) .
Li1 Li1 2.695(9) 3_756
O2 Li2 1.870(5) .
N2 C4 1.334(3) .
N2 C6 1.456(3) .
Li2 O5 1.967(11) .
Li2 O5A 1.988(16) .
Li2 O6 2.001(12) .
Li2 O6A 2.02(4) .
Li2 S1 2.689(5) 3_756
O3 C30 1.435(3) .
C2 C3 1.402(4) .
C3 C4 1.401(4) .
O4 C34 1.445(3) .
C4 C5 1.520(3) .
C6 C7 1.398(4) .
C6 C11 1.407(4) .
C7 C8 1.397(4) .
C7 C15 1.523(4) .
C8 C9 1.382(4) .
C9 C10 1.377(4) .
C10 C11 1.398(4) .
C11 C12 1.517(4) .
C12 C13 1.521(4) .
C12 C14 1.522(4) .
C15 C16 1.532(4) .
C15 C17 1.532(4) .
C18 C19 1.400(3) .
C18 C23 1.405(4) .
C19 C20 1.402(4) .
C19 C27 1.527(4) .
C20 C21 1.381(4) .
C21 C22 1.379(4) .
C22 C23 1.399(4) .
C23 C24 1.527(4) .
C24 C26 1.522(4) .
C24 C25 1.523(4) .
C27 C28 1.520(4) .
C27 C29 1.541(4) .
C30 C32 1.516(4) .
C30 C31 1.520(4) .
C30 C33 1.532(4) .
C34 C35 1.520(4) .
C34 C36 1.522(4) .
C34 C37 1.522(4) .
O5 C41 1.433(8) .
O5 C38 1.449(8) .
C38 C39 1.519(8) .
C39 C40 1.519(8) .
C40 C41 1.513(9) .
O5A C41A 1.436(11) .
O5A C38A 1.436(11) .
C38A C39A 1.527(11) .
C39A C40A 1.533(9) .
C40A C41A 1.520(12) .
O6 C42 1.446(6) .
O6 C45 1.447(7) .
C42 C43 1.519(6) .
C43 C44 1.518(6) .
C44 C45 1.521(6) .
O6A C45A 1.445(14) .
O6A C42A 1.446(13) .
C42A C43A 1.517(13) .
C43A C44A 1.515(11) .
C44A C45A 1.519(12) .
O7 C46 1.414(11) .
O7 C49 1.426(9) .
C46 C47 1.505(11) .
C47 C48 1.501(11) .
C48 C49 1.505(11) .
