#------------------------------------------------------------------------------
#$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000336.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_4000336
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_moiety         'C30 H44 F15 Li5 O20'
_chemical_formula_sum            'C30 H44 F15 Li5 O20'
_chemical_formula_weight         1044.35
_chemical_name_common            02044
_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   'placed geometrically'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   'difference Fourier synthesis'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.539(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.715(5)
_cell_length_b                   17.667(7)
_cell_length_c                   22.509(9)
_cell_measurement_reflns_used    3419
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.20
_cell_volume                     4894(3)
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+7.961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2112
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
_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_database_code               4000336
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_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
Li1 Li -0.1999(5) 0.4037(3) 0.8160(3) 0.0470(14) Uani 1 1 d . . .
Li2 Li -0.1894(5) 0.2714(4) 0.9104(3) 0.0483(15) Uani 1 1 d . A .
Li3 Li 0.1190(4) 0.3012(3) 0.9735(2) 0.0364(12) Uani 1 1 d . . .
Li4 Li 0.4182(5) 0.2363(3) 0.9988(3) 0.0470(14) Uani 1 1 d . . .
Li5 Li 0.4284(5) 0.2021(4) 1.1380(3) 0.0521(15) Uani 1 1 d . C .
C1 C -0.093(3) 0.4592(9) 0.7124(9) 0.081(3) Uani 0.643(10) 1 d PD A 1
H1A H -0.0294 0.4865 0.7064 0.121 Uiso 0.643(10) 1 calc PR A 1
H1B H -0.1593 0.4859 0.6911 0.121 Uiso 0.643(10) 1 calc PR A 1
H1C H -0.0939 0.4078 0.6960 0.121 Uiso 0.643(10) 1 calc PR A 1
O1 O -0.088(3) 0.4556(16) 0.7761(11) 0.0602(18) Uani 0.643(10) 1 d PD A 1
C2 C -0.047(3) 0.5237(15) 0.8075(9) 0.068(3) Uani 0.643(10) 1 d PD A 1
H2A H -0.0979 0.5662 0.7925 0.082 Uiso 0.643(10) 1 calc PR A 1
H2B H 0.0245 0.5365 0.8007 0.082 Uiso 0.643(10) 1 calc PR A 1
C3 C -0.0382(14) 0.5102(15) 0.8735(8) 0.063(3) Uani 0.643(10) 1 d PD A 1
H3A H 0.0138 0.4686 0.8889 0.075 Uiso 0.643(10) 1 calc PR A 1
H3B H -0.0120 0.5564 0.8976 0.075 Uiso 0.643(10) 1 calc PR A 1
O2 O -0.1445(13) 0.4903(10) 0.8794(6) 0.0478(19) Uani 0.643(10) 1 d PD A 1
C4 C -0.1430(8) 0.4693(8) 0.9408(5) 0.053(2) Uani 0.643(10) 1 d PD A 1
H4A H -0.1192 0.5127 0.9687 0.064 Uiso 0.643(10) 1 calc PR A 1
H4B H -0.0916 0.4270 0.9543 0.064 Uiso 0.643(10) 1 calc PR A 1
C5 C -0.2540(9) 0.4460(6) 0.9422(5) 0.053(2) Uani 0.643(10) 1 d PD A 1
H5A H -0.2549 0.4305 0.9844 0.064 Uiso 0.643(10) 1 calc PR A 1
H5B H -0.3048 0.4890 0.9300 0.064 Uiso 0.643(10) 1 calc PR A 1
O3 O -0.2873(7) 0.3837(5) 0.9006(5) 0.0441(18) Uani 0.643(10) 1 d PD A 1
C6 C -0.3952(7) 0.3576(6) 0.8995(5) 0.065(3) Uani 0.643(10) 1 d PD A 1
H6A H -0.4483 0.3993 0.8873 0.078 Uiso 0.643(10) 1 calc PR A 1
H6B H -0.3981 0.3395 0.9406 0.078 Uiso 0.643(10) 1 calc PR A 1
C7 C -0.4212(6) 0.2948(6) 0.8542(5) 0.058(3) Uani 0.643(10) 1 d PD A 1
H7A H -0.4950 0.2750 0.8519 0.070 Uiso 0.643(10) 1 calc PR A 1
H7B H -0.4190 0.3132 0.8130 0.070 Uiso 0.643(10) 1 calc PR A 1
O4 O -0.3424(6) 0.2368(5) 0.8739(3) 0.0500(18) Uani 0.643(10) 1 d PD A 1
C8 C -0.3349(9) 0.1838(7) 0.8274(5) 0.064(3) Uani 0.643(10) 1 d PD A 1
H8A H -0.3086 0.2088 0.7946 0.077 Uiso 0.643(10) 1 calc PR A 1
H8B H -0.4067 0.1607 0.8091 0.077 Uiso 0.643(10) 1 calc PR A 1
C9 C -0.2555(8) 0.1247(6) 0.8590(7) 0.070(3) Uani 0.643(10) 1 d PD A 1
H9A H -0.2832 0.0985 0.8909 0.084 Uiso 0.643(10) 1 calc PR A 1
H9B H -0.2436 0.0867 0.8290 0.084 Uiso 0.643(10) 1 calc PR A 1
O5 O -0.1570(9) 0.1634(8) 0.8861(12) 0.059(2) Uani 0.643(10) 1 d PD A 1
C10 C -0.0784(11) 0.1159(12) 0.9244(9) 0.077(4) Uani 0.643(10) 1 d PD A 1
H10A H -0.0811 0.0655 0.9058 0.115 Uiso 0.643(10) 1 calc PR A 1
H10B H -0.0940 0.1117 0.9648 0.115 Uiso 0.643(10) 1 calc PR A 1
H10C H -0.0059 0.1376 0.9291 0.115 Uiso 0.643(10) 1 calc PR A 1
C1' C -0.101(5) 0.4814(19) 0.7181(17) 0.081(3) Uani 0.357(10) 1 d PD A 2
H1'A H -0.0388 0.5113 0.7138 0.121 Uiso 0.357(10) 1 calc PR A 2
H1'B H -0.1680 0.5111 0.7033 0.121 Uiso 0.357(10) 1 calc PR A 2
H1'C H -0.1061 0.4349 0.6939 0.121 Uiso 0.357(10) 1 calc PR A 2
O1' O -0.089(6) 0.463(3) 0.7809(19) 0.0602(18) Uani 0.357(10) 1 d PD A 2
C2' C -0.051(5) 0.525(3) 0.8212(18) 0.068(3) Uani 0.357(10) 1 d PD A 2
H2'A H -0.0972 0.5696 0.8076 0.082 Uiso 0.357(10) 1 calc PR A 2
H2'B H 0.0244 0.5372 0.8208 0.082 Uiso 0.357(10) 1 calc PR A 2
C3' C -0.056(3) 0.503(3) 0.8838(16) 0.063(3) Uani 0.357(10) 1 d PD A 2
H3'A H -0.0042 0.4610 0.8993 0.075 Uiso 0.357(10) 1 calc PR A 2
H3'B H -0.0374 0.5462 0.9121 0.075 Uiso 0.357(10) 1 calc PR A 2
O2' O -0.165(3) 0.4781(19) 0.8797(12) 0.0478(19) Uani 0.357(10) 1 d PD A 2
C4' C -0.1800(19) 0.4589(17) 0.9386(10) 0.053(2) Uani 0.357(10) 1 d PD A 2
H4'A H -0.1731 0.5047 0.9646 0.064 Uiso 0.357(10) 1 calc PR A 2
H4'B H -0.1238 0.4221 0.9591 0.064 Uiso 0.357(10) 1 calc PR A 2
C5' C -0.2886(17) 0.4256(13) 0.9305(10) 0.053(2) Uani 0.357(10) 1 d PD A 2
H5'A H -0.2979 0.4078 0.9706 0.064 Uiso 0.357(10) 1 calc PR A 2
H5'B H -0.3447 0.4644 0.9144 0.064 Uiso 0.357(10) 1 calc PR A 2
O3' O -0.3016(14) 0.3634(10) 0.8885(10) 0.0441(18) Uani 0.357(10) 1 d PD A 2
C6' C -0.4088(14) 0.3323(11) 0.8737(11) 0.065(3) Uani 0.357(10) 1 d PD A 2
H6'A H -0.4624 0.3716 0.8550 0.078 Uiso 0.357(10) 1 calc PR A 2
H6'B H -0.4270 0.3134 0.9113 0.078 Uiso 0.357(10) 1 calc PR A 2
C7' C -0.4114(13) 0.2701(10) 0.8303(8) 0.058(3) Uani 0.357(10) 1 d PD A 2
H7'A H -0.4847 0.2470 0.8192 0.070 Uiso 0.357(10) 1 calc PR A 2
H7'B H -0.3951 0.2896 0.7923 0.070 Uiso 0.357(10) 1 calc PR A 2
O4' O -0.3328(13) 0.2147(9) 0.8579(8) 0.0500(18) Uani 0.357(10) 1 d PD A 2
C8' C -0.3083(17) 0.1621(13) 0.8160(10) 0.064(3) Uani 0.357(10) 1 d PD A 2
H8'A H -0.2793 0.1887 0.7848 0.077 Uiso 0.357(10) 1 calc PR A 2
H8'B H -0.3747 0.1343 0.7948 0.077 Uiso 0.357(10) 1 calc PR A 2
C9' C -0.2257(17) 0.1085(12) 0.8516(14) 0.070(3) Uani 0.357(10) 1 d PD A 2
H9'A H -0.2561 0.0791 0.8808 0.084 Uiso 0.357(10) 1 calc PR A 2
H9'B H -0.2020 0.0727 0.8236 0.084 Uiso 0.357(10) 1 calc PR A 2
O5' O -0.1365(18) 0.1537(15) 0.884(2) 0.059(2) Uani 0.357(10) 1 d PD A 2
C10' C -0.052(2) 0.107(2) 0.917(2) 0.077(4) Uani 0.357(10) 1 d PD A 2
H10D H -0.0454 0.0620 0.8930 0.115 Uiso 0.357(10) 1 calc PR A 2
H10E H -0.0683 0.0914 0.9559 0.115 Uiso 0.357(10) 1 calc PR A 2
H10F H 0.0168 0.1351 0.9265 0.115 Uiso 0.357(10) 1 calc PR A 2
C11 C 0.2877(5) 0.1379(5) 1.2226(3) 0.129(3) Uani 1 1 d . C .
H11A H 0.3029 0.0890 1.2060 0.194 Uiso 1 1 calc R . .
H11B H 0.2120 0.1390 1.2254 0.194 Uiso 1 1 calc R . .
H11C H 0.3362 0.1450 1.2635 0.194 Uiso 1 1 calc R . .
O6 O 0.3047(3) 0.1962(2) 1.18361(15) 0.0825(11) Uani 1 1 d . . .
C12 C 0.2845(4) 0.2706(5) 1.2045(3) 0.101(2) Uani 1 1 d . C .
H12A H 0.3339 0.2808 1.2452 0.121 Uiso 1 1 calc R . .
H12B H 0.2086 0.2743 1.2081 0.121 Uiso 1 1 calc R . .
C13 C 0.3032(4) 0.3253(4) 1.1596(3) 0.0886(19) Uani 1 1 d . . .
H13A H 0.2531 0.3159 1.1189 0.106 Uiso 1 1 calc R C .
H13B H 0.2915 0.3775 1.1725 0.106 Uiso 1 1 calc R . .
O7 O 0.4129(3) 0.31513(18) 1.15703(14) 0.0689(9) Uani 1 1 d . C .
C14 C 0.4452(6) 0.3659(3) 1.1155(2) 0.0890(19) Uani 1 1 d . . .
H14A H 0.4480 0.4184 1.1313 0.107 Uiso 1 1 calc R C .
H14B H 0.3924 0.3640 1.0749 0.107 Uiso 1 1 calc R . .
C15 C 0.5529(5) 0.3423(3) 1.1101(3) 0.0882(18) Uani 1 1 d . C .
H15A H 0.5788 0.3769 1.0822 0.106 Uiso 1 1 calc R . .
H15B H 0.6056 0.3438 1.1508 0.106 Uiso 1 1 calc R . .
O8 O 0.5439(2) 0.26788(17) 1.08657(14) 0.0617(8) Uani 1 1 d . C .
C16 C 0.6475(4) 0.2382(4) 1.0824(3) 0.0895(19) Uani 1 1 d . . .
H16A H 0.6979 0.2351 1.1237 0.107 Uiso 1 1 calc R C .
H16B H 0.6801 0.2717 1.0566 0.107 Uiso 1 1 calc R . .
C17 C 0.6285(4) 0.1630(4) 1.0549(3) 0.092(2) Uani 1 1 d . C .
H17A H 0.6973 0.1418 1.0491 0.111 Uiso 1 1 calc R . .
H17B H 0.6005 0.1287 1.0822 0.111 Uiso 1 1 calc R . .
O9 O 0.5513(2) 0.16990(19) 0.99745(15) 0.0667(9) Uani 1 1 d . C .
C18 C 0.5145(5) 0.0989(3) 0.9712(3) 0.0886(18) Uani 1 1 d . . .
H18A H 0.4816 0.0695 0.9994 0.106 Uiso 1 1 calc R C .
H18B H 0.5759 0.0695 0.9633 0.106 Uiso 1 1 calc R . .
C19 C 0.4326(5) 0.1139(3) 0.9129(3) 0.0785(15) Uani 1 1 d . C .
H19A H 0.4670 0.1395 0.8834 0.094 Uiso 1 1 calc R . .
H19B H 0.4002 0.0658 0.8944 0.094 Uiso 1 1 calc R . .
O10 O 0.3516(2) 0.16088(16) 0.92642(14) 0.0603(7) Uani 1 1 d . C .
C20 C 0.2682(4) 0.1790(3) 0.8742(2) 0.0827(15) Uani 1 1 d . . .
H20A H 0.2146 0.2114 0.8862 0.124 Uiso 1 1 calc R C .
H20B H 0.2329 0.1323 0.8556 0.124 Uiso 1 1 calc R . .
H20C H 0.2992 0.2057 0.8444 0.124 Uiso 1 1 calc R . .
C21 C -0.0565(3) 0.2893(2) 1.03279(16) 0.0438(8) Uani 1 1 d D . .
O11 O -0.1423(2) 0.27077(18) 0.99646(11) 0.0581(7) Uani 1 1 d . A .
O12 O 0.0226(2) 0.32365(14) 1.02460(12) 0.0477(6) Uani 1 1 d . B .
C22 C -0.0662(11) 0.2852(9) 1.0997(4) 0.045(3) Uani 0.33 1 d PD B 1
F1 F -0.1346(12) 0.3337(10) 1.1158(9) 0.0720(19) Uani 0.33 1 d PD B 1
F2 F 0.0238(9) 0.3008(9) 1.1417(6) 0.075(2) Uani 0.33 1 d PD B 1
F3 F -0.1005(17) 0.2174(9) 1.1101(14) 0.070(2) Uani 0.33 1 d PD B 1
C22' C -0.0488(9) 0.2717(8) 1.1012(3) 0.045(3) Uani 0.33 1 d PD B 2
F1' F -0.1161(12) 0.3168(9) 1.1228(7) 0.0720(19) Uani 0.33 1 d PD B 2
F2' F 0.0492(7) 0.2799(10) 1.1382(6) 0.075(2) Uani 0.33 1 d PD B 2
F3' F -0.0820(18) 0.2028(8) 1.1102(14) 0.070(2) Uani 0.33 1 d PD B 2
C22" C -0.0387(8) 0.2486(6) 1.0950(4) 0.045(3) Uani 0.33 1 d PD B 3
F1" F -0.0588(8) 0.3027(5) 1.1316(5) 0.0720(19) Uani 0.33 1 d PD B 3
F2" F 0.0611(5) 0.2257(6) 1.1193(3) 0.075(2) Uani 0.33 1 d PD B 3
F3" F -0.1054(13) 0.1932(8) 1.0998(12) 0.070(2) Uani 0.33 1 d PD B 3
C23 C -0.0299(3) 0.28937(19) 0.84771(14) 0.0389(8) Uani 1 1 d D . .
O13 O 0.0548(2) 0.28124(16) 0.88765(11) 0.0506(6) Uani 1 1 d D A .
O14 O -0.11749(18) 0.31708(13) 0.85198(10) 0.0412(6) Uani 1 1 d D A .
C24 C -0.0253(3) 0.2610(3) 0.78406(18) 0.0621(12) Uani 1 1 d D A .
F4 F 0.0447(3) 0.2990(3) 0.76212(15) 0.1188(14) Uani 1 1 d D . .
F5 F 0.0045(4) 0.1900(2) 0.78517(15) 0.1193(14) Uani 1 1 d D . .
F6 F -0.1182(3) 0.2677(3) 0.74301(12) 0.1154(14) Uani 1 1 d D . .
C25 C 0.2509(10) 0.1630(6) 1.0297(8) 0.0347(11) Uiso 0.413(3) 1 d PD C 1
O15 O 0.1764(8) 0.2004(7) 0.9972(7) 0.0343(11) Uiso 0.413(3) 1 d PD C 1
O16 O 0.3398(10) 0.1947(9) 1.0595(5) 0.0353(10) Uiso 0.413(3) 1 d PD C 1
C26 C 0.2276(8) 0.0784(5) 1.0359(4) 0.0504(12) Uiso 0.413(3) 1 d PD C 1
F7 F 0.2215(7) 0.0419(4) 0.9882(3) 0.0747(14) Uiso 0.413(3) 1 d PD C 1
F8 F 0.2980(6) 0.0537(4) 1.0913(3) 0.0623(11) Uiso 0.413(3) 1 d PD C 1
F9 F 0.1303(6) 0.0703(4) 1.0526(5) 0.0692(13) Uiso 0.413(3) 1 d PD C 1
C25' C 0.2459(8) 0.1694(5) 1.0368(6) 0.0347(11) Uiso 0.421(5) 1 d PD C 2
O15' O 0.1665(7) 0.2056(5) 1.0095(3) 0.0343(11) Uiso 0.421(5) 1 d PD C 2
O16' O 0.3471(6) 0.1795(5) 1.0519(7) 0.0353(10) Uiso 0.421(5) 1 d PD C 2
C26' C 0.2222(8) 0.0865(6) 1.0481(5) 0.0504(12) Uiso 0.421(5) 1 d PD C 2
F7' F 0.1789(7) 0.0481(4) 0.9962(3) 0.0747(14) Uiso 0.421(5) 1 d PD C 2
F8' F 0.3149(5) 0.0423(4) 1.0678(4) 0.0623(11) Uiso 0.421(5) 1 d PD C 2
F9' F 0.1493(6) 0.0800(4) 1.0795(4) 0.0692(13) Uiso 0.421(5) 1 d PD C 2
C25" C 0.244(2) 0.1638(13) 1.0301(18) 0.0347(11) Uiso 0.167(3) 1 d PD C 3
O15" O 0.165(2) 0.1927(14) 0.9938(17) 0.0343(11) Uiso 0.167(3) 1 d PD C 3
O16" O 0.338(2) 0.191(2) 1.051(2) 0.0353(10) Uiso 0.167(3) 1 d PD C 3
C26" C 0.2208(15) 0.0846(10) 1.0496(8) 0.0504(12) Uiso 0.167(3) 1 d PD C 3
F7" F 0.1273(12) 0.0564(10) 1.0213(10) 0.0747(14) Uiso 0.167(3) 1 d PD C 3
F8" F 0.2861(12) 0.0326(8) 1.0291(8) 0.0623(11) Uiso 0.167(3) 1 d PD C 3
F9" F 0.2420(14) 0.0703(9) 1.1088(6) 0.0692(13) Uiso 0.167(3) 1 d PD C 3
C27 C 0.306(2) 0.3794(12) 0.9549(14) 0.034(2) Uani 0.45 1 d PD C 1
O17 O 0.383(3) 0.3339(15) 0.9666(10) 0.038(3) Uani 0.45 1 d PD C 1
O18 O 0.226(3) 0.3847(14) 0.9759(17) 0.037(3) Uani 0.45 1 d PD C 1
C28 C 0.3209(11) 0.4443(8) 0.9125(6) 0.0484(15) Uani 0.45 1 d PD C 1
F10 F 0.3240(7) 0.4241(4) 0.8586(4) 0.0727(10) Uani 0.45 1 d PD C 1
F11 F 0.4208(6) 0.4788(4) 0.9336(4) 0.0727(10) Uani 0.45 1 d PD C 1
F12 F 0.2561(9) 0.5045(6) 0.9172(6) 0.0727(10) Uani 0.45 1 d PD C 1
C27' C 0.310(2) 0.3728(12) 0.9483(16) 0.034(2) Uani 0.40 1 d PD C 2
O17' O 0.388(3) 0.3288(16) 0.9530(11) 0.038(3) Uani 0.40 1 d PD C 2
O18' O 0.228(3) 0.3669(13) 0.9675(16) 0.037(3) Uani 0.40 1 d PD C 2
C28' C 0.3238(12) 0.4495(8) 0.9197(7) 0.0484(15) Uani 0.40 1 d PD C 2
F10' F 0.2347(9) 0.4891(5) 0.9023(5) 0.0727(10) Uani 0.40 1 d PD C 2
F11' F 0.3653(7) 0.4430(5) 0.8699(4) 0.0727(10) Uani 0.40 1 d PD C 2
F12' F 0.4028(7) 0.4919(4) 0.9567(4) 0.0727(10) Uani 0.40 1 d PD C 2
C27" C 0.311(3) 0.382(2) 0.9519(18) 0.034(2) Uani 0.15 1 d PD C 3
O17" O 0.378(6) 0.332(3) 0.948(3) 0.038(3) Uani 0.15 1 d PD C 3
O18" O 0.233(6) 0.375(3) 0.976(3) 0.037(3) Uani 0.15 1 d PD C 3
C28" C 0.2991(18) 0.4423(14) 0.9023(11) 0.0484(15) Uani 0.15 1 d PD C 3
F10" F 0.2301(15) 0.4276(9) 0.8516(8) 0.0727(10) Uani 0.15 1 d PD C 3
F11" F 0.3976(15) 0.4600(11) 0.8909(12) 0.0727(10) Uani 0.15 1 d PD C 3
F12" F 0.275(2) 0.5118(14) 0.9200(16) 0.0727(10) Uani 0.15 1 d PD C 3
C29 C 0.5902(3) 0.0916(2) 1.21731(15) 0.0428(8) Uani 1 1 d . C .
O19 O 0.6808(2) 0.1072(2) 1.24840(13) 0.0715(9) Uani 1 1 d . . .
O20 O 0.5277(2) 0.13197(17) 1.18123(14) 0.0641(8) Uani 1 1 d . . .
C30 C 0.5497(4) 0.0127(3) 1.2260(2) 0.0672(12) Uani 1 1 d . . .
F13 F 0.5136(4) 0.0103(2) 1.27675(19) 0.1361(17) Uani 1 1 d . C .
F14 F 0.6268(3) -0.03992(17) 1.23181(17) 0.1115(12) Uani 1 1 d . C .
F15 F 0.4701(3) -0.01100(18) 1.18065(18) 0.1011(11) Uani 1 1 d . C .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Li1 0.045(3) 0.046(3) 0.044(3) 0.006(3) 0.000(3) 0.002(3)
Li2 0.037(3) 0.069(4) 0.035(3) 0.012(3) 0.002(2) -0.007(3)
Li3 0.033(3) 0.040(3) 0.036(3) 0.004(2) 0.008(2) 0.000(2)
Li4 0.042(3) 0.042(3) 0.059(4) 0.010(3) 0.018(3) 0.004(3)
Li5 0.044(3) 0.056(4) 0.050(4) 0.007(3) 0.001(3) 0.007(3)
C1 0.124(7) 0.059(10) 0.071(5) 0.009(6) 0.045(4) 0.009(9)
O1 0.066(2) 0.056(5) 0.061(4) 0.002(2) 0.022(3) -0.009(4)
C2 0.073(4) 0.055(3) 0.079(9) -0.001(6) 0.023(7) -0.018(3)
C3 0.061(6) 0.054(6) 0.069(7) -0.005(5) 0.007(4) -0.021(4)
O2 0.054(7) 0.036(6) 0.0489(16) -0.003(2) 0.003(3) -0.003(3)
C4 0.062(8) 0.050(5) 0.042(2) -0.011(3) 0.001(5) 0.011(5)
C5 0.064(8) 0.056(6) 0.041(5) -0.009(3) 0.016(5) 0.012(4)
O3 0.038(3) 0.055(5) 0.040(5) 0.000(4) 0.011(3) 0.006(3)
C6 0.043(3) 0.080(7) 0.083(8) 0.025(5) 0.035(5) 0.017(4)
C7 0.031(3) 0.071(7) 0.069(7) 0.021(5) 0.004(4) -0.005(4)
O4 0.038(2) 0.064(5) 0.046(4) 0.013(3) 0.006(2) -0.005(3)
C8 0.050(6) 0.073(8) 0.063(6) -0.011(5) 0.002(4) -0.019(4)
C9 0.053(7) 0.055(6) 0.099(5) -0.021(5) 0.012(5) -0.018(4)
O5 0.045(4) 0.042(4) 0.082(3) -0.002(3) 0.004(5) -0.011(3)
C10 0.048(8) 0.044(6) 0.129(7) 0.004(5) 0.006(6) 0.003(6)
C1' 0.124(7) 0.059(10) 0.071(5) 0.009(6) 0.045(4) 0.009(9)
O1' 0.066(2) 0.056(5) 0.061(4) 0.002(2) 0.022(3) -0.009(4)
C2' 0.073(4) 0.055(3) 0.079(9) -0.001(6) 0.023(7) -0.018(3)
C3' 0.061(6) 0.054(6) 0.069(7) -0.005(5) 0.007(4) -0.021(4)
O2' 0.054(7) 0.036(6) 0.0489(16) -0.003(2) 0.003(3) -0.003(3)
C4' 0.062(8) 0.050(5) 0.042(2) -0.011(3) 0.001(5) 0.011(5)
C5' 0.064(8) 0.056(6) 0.041(5) -0.009(3) 0.016(5) 0.012(4)
O3' 0.038(3) 0.055(5) 0.040(5) 0.000(4) 0.011(3) 0.006(3)
C6' 0.043(3) 0.080(7) 0.083(8) 0.025(5) 0.035(5) 0.017(4)
C7' 0.031(3) 0.071(7) 0.069(7) 0.021(5) 0.004(4) -0.005(4)
O4' 0.038(2) 0.064(5) 0.046(4) 0.013(3) 0.006(2) -0.005(3)
C8' 0.050(6) 0.073(8) 0.063(6) -0.011(5) 0.002(4) -0.019(4)
C9' 0.053(7) 0.055(6) 0.099(5) -0.021(5) 0.012(5) -0.018(4)
O5' 0.045(4) 0.042(4) 0.082(3) -0.002(3) 0.004(5) -0.011(3)
C10' 0.048(8) 0.044(6) 0.129(7) 0.004(5) 0.006(6) 0.003(6)
C11 0.084(4) 0.211(9) 0.105(5) 0.079(5) 0.046(4) 0.021(5)
O6 0.0596(19) 0.127(3) 0.064(2) 0.025(2) 0.0214(16) 0.023(2)
C12 0.050(3) 0.184(7) 0.062(3) -0.037(4) 0.001(2) 0.031(4)
C13 0.072(3) 0.108(4) 0.066(3) -0.033(3) -0.019(3) 0.037(3)
O7 0.070(2) 0.068(2) 0.0539(17) -0.0071(15) -0.0122(14) 0.0154(16)
C14 0.148(6) 0.044(3) 0.057(3) 0.001(2) -0.007(3) 0.004(3)
C15 0.110(5) 0.067(3) 0.075(3) 0.007(3) -0.001(3) -0.041(3)
O8 0.0436(15) 0.0602(18) 0.0757(19) 0.0182(15) 0.0043(13) -0.0128(13)
C16 0.033(2) 0.145(6) 0.087(4) 0.035(4) 0.007(2) -0.006(3)
C17 0.052(3) 0.132(5) 0.100(4) 0.044(4) 0.031(3) 0.043(3)
O9 0.0494(16) 0.074(2) 0.083(2) 0.0272(17) 0.0293(15) 0.0206(15)
C18 0.092(4) 0.066(3) 0.124(5) 0.020(3) 0.058(4) 0.038(3)
C19 0.097(4) 0.057(3) 0.097(4) -0.010(3) 0.054(3) 0.016(3)
O10 0.0669(18) 0.0550(17) 0.0654(18) -0.0073(14) 0.0289(15) 0.0111(14)
C20 0.081(3) 0.106(4) 0.061(3) -0.021(3) 0.017(3) 0.013(3)
C21 0.040(2) 0.057(2) 0.0361(18) 0.0106(16) 0.0115(16) 0.0018(17)
O11 0.0465(15) 0.086(2) 0.0370(14) 0.0126(13) 0.0011(12) -0.0087(14)
O12 0.0483(14) 0.0531(15) 0.0489(14) 0.0016(12) 0.0257(12) -0.0044(12)
C22 0.039(4) 0.065(8) 0.029(2) -0.007(3) 0.006(2) -0.009(4)
F1 0.076(5) 0.094(6) 0.055(4) -0.011(4) 0.035(4) -0.002(4)
F2 0.038(3) 0.135(7) 0.044(2) 0.030(3) -0.009(2) -0.010(4)
F3 0.066(4) 0.081(5) 0.056(4) 0.032(4) 0.000(4) -0.022(3)
C22' 0.039(4) 0.065(8) 0.029(2) -0.007(3) 0.006(2) -0.009(4)
F1' 0.076(5) 0.094(6) 0.055(4) -0.011(4) 0.035(4) -0.002(4)
F2' 0.038(3) 0.135(7) 0.044(2) 0.030(3) -0.009(2) -0.010(4)
F3' 0.066(4) 0.081(5) 0.056(4) 0.032(4) 0.000(4) -0.022(3)
C22" 0.039(4) 0.065(8) 0.029(2) -0.007(3) 0.006(2) -0.009(4)
F1" 0.076(5) 0.094(6) 0.055(4) -0.011(4) 0.035(4) -0.002(4)
F2" 0.038(3) 0.135(7) 0.044(2) 0.030(3) -0.009(2) -0.010(4)
F3" 0.066(4) 0.081(5) 0.056(4) 0.032(4) 0.000(4) -0.022(3)
C23 0.043(2) 0.0427(19) 0.0319(17) 0.0029(14) 0.0118(15) 0.0018(15)
O13 0.0436(14) 0.0695(17) 0.0356(13) -0.0003(12) 0.0039(11) 0.0110(12)
O14 0.0393(13) 0.0473(14) 0.0390(13) 0.0072(10) 0.0138(10) 0.0061(11)
C24 0.055(2) 0.090(3) 0.042(2) -0.009(2) 0.0128(19) 0.016(2)
F4 0.123(3) 0.183(4) 0.073(2) -0.018(2) 0.068(2) -0.019(3)
F5 0.182(4) 0.100(3) 0.071(2) -0.0324(18) 0.023(2) 0.052(2)
F6 0.087(2) 0.206(4) 0.0415(14) -0.0348(19) -0.0065(14) 0.038(2)
C27 0.038(2) 0.032(3) 0.034(5) -0.006(3) 0.0126(19) -0.003(2)
O17 0.050(3) 0.041(3) 0.032(8) 0.007(5) 0.024(6) 0.0098(18)
O18 0.049(2) 0.020(7) 0.050(6) -0.013(6) 0.028(3) -0.005(5)
C28 0.057(3) 0.046(3) 0.053(4) 0.006(2) 0.035(3) 0.013(2)
F10 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
F11 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
F12 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
C27' 0.038(2) 0.032(3) 0.034(5) -0.006(3) 0.0126(19) -0.003(2)
O17' 0.050(3) 0.041(3) 0.032(8) 0.007(5) 0.024(6) 0.0098(18)
O18' 0.049(2) 0.020(7) 0.050(6) -0.013(6) 0.028(3) -0.005(5)
C28' 0.057(3) 0.046(3) 0.053(4) 0.006(2) 0.035(3) 0.013(2)
F10' 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
F11' 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
F12' 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
C27" 0.038(2) 0.032(3) 0.034(5) -0.006(3) 0.0126(19) -0.003(2)
O17" 0.050(3) 0.041(3) 0.032(8) 0.007(5) 0.024(6) 0.0098(18)
O18" 0.049(2) 0.020(7) 0.050(6) -0.013(6) 0.028(3) -0.005(5)
C28" 0.057(3) 0.046(3) 0.053(4) 0.006(2) 0.035(3) 0.013(2)
F10" 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
F11" 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
F12" 0.097(3) 0.0518(18) 0.084(3) 0.0140(19) 0.050(2) 0.0034(14)
C29 0.0406(19) 0.054(2) 0.0301(17) -0.0018(16) 0.0015(15) 0.0089(16)
O19 0.0463(16) 0.103(3) 0.0536(17) -0.0148(17) -0.0089(13) 0.0080(16)
O20 0.0520(16) 0.0664(19) 0.0671(19) 0.0261(15) 0.0022(14) 0.0112(14)
C30 0.093(4) 0.053(3) 0.059(3) 0.004(2) 0.025(3) 0.010(2)
F13 0.242(5) 0.086(2) 0.118(3) 0.020(2) 0.115(3) -0.008(3)
F14 0.150(3) 0.0621(18) 0.115(3) 0.0167(17) 0.020(2) 0.046(2)
F15 0.087(2) 0.074(2) 0.138(3) -0.0367(19) 0.021(2) -0.0240(16)