#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000336.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_paper_doi               10.1021/cm034352r
_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   geom
_atom_sites_solution_primary     direct
_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      ?
_exptl_crystal_density_method    .
_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/[σ²(Fo²)+(0.0868P)²+7.961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2112
_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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_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 .
