#------------------------------------------------------------------------------
#$Date: 2020-02-15 08:09:22 +0200 (Sat, 15 Feb 2020) $
#$Revision: 248209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243286
loop_
_publ_author_name
'Krukle-Berzina, Kristine'
'Belyakov, Sergey'
'Mishnev, Anatoly'
'Shubin, Kirill'
_publ_section_title
;
 Crystal structure of a two-dimensional metal--organic framework assembled
 from lithium(I) and γ-cyclodextrin
;
_journal_coeditor_code           WM5534
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              349
_journal_page_last               353
_journal_paper_doi               10.1107/S2056989020001942
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Li2 (C48 H79 O40)2 (H2 O)3], 15H2 O'
_chemical_formula_sum            'C96 H194 Li2 O98'
_chemical_formula_weight         2930.26
_chemical_name_systematic
'catena-Poly[[[diaqualithium]-μ-γ-cyclodextrin(1-)-[aqualithium]-μ-γ-cyclodextrin(1-)] pentadecahydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                117.0411(10)
_cell_angle_beta                 96.8906(9)
_cell_angle_gamma                96.8281(10)
_cell_formula_units_Z            1
_cell_length_a                   15.00386(18)
_cell_length_b                   17.0413(2)
_cell_length_c                   17.64915(15)
_cell_measurement_reflns_used    50853
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      76.2330
_cell_measurement_theta_min      3.7320
_cell_volume                     3912.77(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and MERCURY (Macrae et
al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73131
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.585
_diffrn_reflns_theta_min         2.969
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1545
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.444
_refine_ls_abs_structure_details
;
Flack x determined using 7110 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1881
_refine_ls_number_reflns         24072
_refine_ls_number_restraints     1760
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0977P)²+0.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                22828
_reflns_number_total             24072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5534sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3912.77(8)
_cod_database_code               2243286
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.4576(4) 0.3327(4) 0.5304(4) 0.0269(10) Uani d 1 . .
Li Li2 0.4710(5) 0.6996(5) 0.4054(5) 0.0458(15) Uani d 1 . .
O O4G 0.33893(14) 0.36201(14) -0.02301(14) 0.0227(4) Uani d 1 . .
O O4B 0.25943(14) -0.16976(13) 0.18179(14) 0.0231(4) Uani d 1 . .
O O4I 0.69022(14) 0.63042(14) 0.86918(15) 0.0250(4) Uani d 1 . .
O O5L 0.88522(13) 1.24020(14) 0.70450(15) 0.0257(4) Uani d 1 . .
O O4M 0.77825(14) 1.26949(14) 0.79513(14) 0.0233(4) Uani d 1 . .
O O5D 0.13849(14) -0.42259(16) -0.22411(15) 0.0273(4) Uani d 1 . .
O O4C 0.24639(14) -0.35567(14) -0.09445(14) 0.0241(4) Uani d 1 . .
O O4L 0.74348(15) 1.02740(13) 0.53319(14) 0.0248(4) Uani d 1 . .
O O2K 0.57505(14) 0.97489(14) 0.42374(15) 0.0265(4) Uani d 1 . .
H H171 0.528720 0.950440 0.385696 0.040 Uiso calc 1 . .
O O5B 0.22827(13) 0.03758(13) 0.36190(14) 0.0235(4) Uani d 1 . .
O O4P 0.69882(13) 0.88077(13) 1.11826(14) 0.0228(4) Uani d 1 . .
O O2P 0.54964(15) 0.57295(15) 0.93057(16) 0.0295(5) Uani d 1 . .
H H154 0.546770 0.573920 0.884320 0.044 Uiso calc 1 . .
O O3B 0.44096(13) -0.09424(14) 0.28231(15) 0.0239(4) Uani d 1 . .
H H79 0.423187 -0.131089 0.297725 0.036 Uiso calc 1 . .
O O3C 0.38207(13) -0.37652(14) 0.01378(15) 0.0251(4) Uani d 1 . .
H H83 0.434846 -0.350973 0.039096 0.038 Uiso calc 1 . .
O O5C 0.14806(13) -0.29665(15) 0.10169(14) 0.0267(4) Uani d 1 . .
O O4H 0.31547(15) 0.33194(14) 0.21361(15) 0.0268(4) Uani d 1 . .
O O4F 0.34970(16) 0.16664(16) -0.28587(15) 0.0303(5) Uani d 1 . .
O O4A 0.30249(14) 0.12114(14) 0.30616(15) 0.0245(4) Uani d 1 . .
O O3L 0.63979(14) 1.15876(14) 0.52991(15) 0.0266(4) Uani d 1 . .
H H170 0.606220 1.109199 0.508305 0.040 Uiso calc 1 . .
O O5O 0.78269(14) 0.99495(14) 1.25126(15) 0.0250(4) Uani d 1 . .
O O5K 0.80409(14) 0.92478(14) 0.42205(17) 0.0296(5) Uani d 1 . .
O O4J 0.69125(16) 0.57746(15) 0.59780(16) 0.0301(5) Uani d 1 . .
O O3A 0.45578(14) 0.26648(14) 0.40452(15) 0.0256(4) Uani d 1 . .
O O3H 0.48013(13) 0.43926(15) 0.22488(14) 0.0246(4) Uani d 1 . .
H H70 0.493145 0.396666 0.230719 0.037 Uiso calc 1 . .
O O3O 0.54312(14) 1.08832(15) 1.22884(17) 0.0290(5) Uani d 1 . .
H H157 0.555526 1.141159 1.240219 0.044 Uiso calc 1 . .
O O2O 0.53771(14) 0.90287(14) 1.17899(16) 0.0286(5) Uani d 1 . .
H H158 0.500860 0.907893 1.210907 0.043 Uiso calc 1 . .
O O3G 0.49582(14) 0.41048(15) -0.07879(15) 0.0277(4) Uani d 1 . .
H H67 0.488399 0.457056 -0.079508 0.042 Uiso calc 1 . .
O O4K 0.69440(17) 0.73763(15) 0.45141(15) 0.0305(5) Uani d 1 . .
O O5H 0.23991(15) 0.42572(18) 0.07078(16) 0.0324(5) Uani d 1 . .
O O3D 0.38241(15) -0.45261(15) -0.31235(15) 0.0270(4) Uani d 1 . .
H H88 0.362129 -0.467210 -0.363160 0.040 Uiso calc 1 . .
O O2D 0.35733(16) -0.47881(15) -0.16802(15) 0.0294(5) Uani d 1 . .
H H87 0.366213 -0.436692 -0.118678 0.044 Uiso calc 1 . .
O O5P 0.79307(14) 0.67996(15) 0.99836(16) 0.0307(5) Uani d 1 . .
O O4O 0.70942(14) 1.17643(14) 1.21559(14) 0.0247(4) Uani d 1 . .
O O3M 0.66831(16) 1.39076(17) 0.87463(16) 0.0325(5) Uani d 1 . .
H H165 0.625494 1.409037 0.897862 0.049 Uiso calc 1 . .
O O6G 0.14077(16) 0.37150(17) -0.15454(17) 0.0332(5) Uani d 1 . .
H H65 0.102961 0.391534 -0.124551 0.050 Uiso calc 1 . .
O O5I 0.78573(15) 0.52567(15) 0.67182(15) 0.0283(4) Uani d 1 . .
O O3P 0.55256(14) 0.73672(14) 1.08289(16) 0.0280(5) Uani d 1 . .
H H153 0.558371 0.789660 1.118925 0.042 Uiso calc 1 . .
O O2B 0.47351(13) 0.10068(14) 0.37156(16) 0.0250(4) Uani d 1 . .
H H80 0.4858(8) 0.0854(10) 0.323(3) 0.037 Uiso calc 1 . .
O O4N 0.76379(15) 1.32522(15) 1.07547(15) 0.0270(4) Uani d 1 . .
O O4D 0.27014(15) -0.34672(15) -0.34911(15) 0.0276(4) Uani d 1 . .
O O2L 0.67061(16) 1.31983(15) 0.69207(16) 0.0308(5) Uani d 1 . .
H H169 0.662053 1.319167 0.736814 0.046 Uiso calc 1 . .
O O5N 0.81545(16) 1.31182(16) 1.27765(16) 0.0320(5) Uani d 1 . .
O O5A 0.22133(15) 0.31348(16) 0.30186(18) 0.0318(5) Uani d 1 . .
O O2C 0.38417(15) -0.27426(15) 0.20083(15) 0.0279(4) Uani d 1 . .
H H84 0.419054 -0.309855 0.189874 0.042 Uiso calc 1 . .
O O1W 0.48557(15) 0.24468(16) 0.56322(16) 0.0303(5) Uani d 1 . .
H H18A 0.445451 0.195735 0.534311 0.045 Uiso d 1 . .
H H18B 0.480260 0.261930 0.616067 0.045 Uiso d 1 . .
O O5M 0.88729(15) 1.36866(19) 1.02618(16) 0.0336(5) Uani d 1 . .
O O2H 0.48761(15) 0.49678(16) 0.09911(16) 0.0315(5) Uani d 1 . .
H H71 0.529032 0.486102 0.125594 0.047 Uiso calc 1 . .
O O5G 0.25089(15) 0.26615(15) -0.25711(15) 0.0276(4) Uani d 1 . .
O O6I 0.88926(16) 0.52360(17) 0.80971(17) 0.0339(5) Uani d 1 . .
H H148 0.924438 0.534406 0.854085 0.051 Uiso calc 1 . .
O O4E 0.32910(18) -0.13183(17) -0.42103(18) 0.0362(5) Uani d 1 . .
O O2I 0.54292(17) 0.44324(17) 0.57023(17) 0.0365(6) Uani d 1 . .
H H149 0.540797 0.483110 0.556604 0.055 Uiso calc 1 . .
O O3J 0.53090(15) 0.53372(16) 0.47931(16) 0.0310(5) Uani d 1 . .
H H176 0.493507 0.562976 0.503116 0.046 Uiso calc 1 . .
O O5F 0.2875(2) -0.04718(16) -0.48551(17) 0.0374(5) Uani d 1 . .
O O2A 0.46924(15) 0.39526(15) 0.34311(16) 0.0292(5) Uani d 1 . .
H H73 0.496848 0.438267 0.389003 0.044 Uiso calc 1 . .
O O2N 0.56607(17) 1.26861(17) 1.24669(19) 0.0364(6) Uani d 1 . .
H H162 0.535860 1.306944 1.270032 0.055 Uiso calc 1 . .
O O6L 0.98554(17) 1.14392(19) 0.58507(19) 0.0422(6) Uani d 1 . .
H H168 1.000376 1.198653 0.614766 0.063 Uiso calc 1 . .
O O6C 0.03504(18) -0.42468(19) -0.05763(19) 0.0417(6) Uani d 1 . .
H H82 0.062580 -0.435328 -0.021402 0.063 Uiso calc 1 . .
O O3K 0.54173(15) 0.78671(16) 0.37916(18) 0.0340(5) Uani d 1 . .
O O3I 0.53883(15) 0.5026(2) 0.75155(17) 0.0378(6) Uani d 1 . .
H H150 0.489736 0.502015 0.725088 0.057 Uiso calc 1 . .
O O6F 0.19948(19) 0.10289(17) -0.47574(17) 0.0372(5) Uani d 1 . .
H H61 0.198261 0.066781 -0.526437 0.056 Uiso calc 1 . .
O O2G 0.49327(18) 0.3003(2) -0.26120(18) 0.0458(7) Uani d 1 . .
H H66 0.507964 0.260180 -0.251868 0.069 Uiso calc 1 . .
O O11W 0.3588(2) 0.6672(2) 0.3201(2) 0.0454(6) Uani d 1 . .
H H18C 0.360749 0.701641 0.296106 0.068 Uiso d 1 . .
H H18D 0.312791 0.678308 0.345859 0.068 Uiso d 1 . .
O O2W 0.34872(17) 0.36492(18) 0.5676(2) 0.0428(6) Uani d 1 . .
H H17A 0.316253 0.322075 0.572224 0.064 Uiso d 1 . .
H H17B 0.313053 0.370150 0.528180 0.064 Uiso d 1 . .
O O2J 0.53701(18) 0.60521(18) 0.35856(18) 0.0383(6) Uani d 1 . .
H H174 0.507(2) 0.5568(16) 0.314(2) 0.057 Uiso d 1 . .
O O6O 0.88795(19) 1.15883(18) 1.37228(19) 0.0443(6) Uani d 1 . .
H H156 0.837298 1.146368 1.381538 0.066 Uiso calc 1 . .
O O6M 1.00303(18) 1.3825(2) 0.9272(2) 0.0441(6) Uani d 1 . .
H H164 0.983089 1.392302 0.887631 0.066 Uiso calc 1 . .
O O3N 0.59929(18) 1.3443(2) 1.1292(2) 0.0422(6) Uani d 1 . .
H H161 0.613786 1.399001 1.159313 0.063 Uiso calc 1 . .
O O2M 0.67426(19) 1.45197(18) 1.05828(18) 0.0375(5) Uani d 1 . .
H H166 0.646448 1.409028 1.060761 0.056 Uiso calc 1 . .
O O6B 0.03985(17) -0.04866(19) 0.27087(19) 0.0429(6) Uani d 1 . .
H H78 0.026222 -0.020508 0.318321 0.064 Uiso calc 1 . .
O O3F 0.52019(18) 0.1204(2) -0.3083(2) 0.0479(7) Uani d 1 . .
H H63 0.549781 0.116408 -0.268435 0.072 Uiso calc 1 . .
O O5J 0.7782(2) 0.6269(3) 0.4357(3) 0.0651(11) Uani d 1 . .
O O3E 0.4539(2) -0.2536(2) -0.4736(2) 0.0460(7) Uani d 1 . .
H H59 0.490001 -0.207565 -0.438177 0.069 Uiso calc 1 . .
O O5E 0.1882(2) -0.3440(2) -0.4677(2) 0.0504(7) Uani d 1 . .
O O2E 0.4107(2) -0.3985(2) -0.4311(2) 0.0553(9) Uani d 1 . .
H H57 0.439976 -0.426339 -0.467581 0.083 Uiso calc 1 . .
O O6D 0.0396(2) -0.4458(3) -0.3795(2) 0.0588(9) Uani d 1 . .
H H86 0.047627 -0.484547 -0.365459 0.088 Uiso calc 1 . .
O O2F 0.5116(2) -0.0741(2) -0.4046(2) 0.0522(8) Uani d 1 . .
H H62 0.561956 -0.040660 -0.382332 0.078 Uiso calc 1 . .
O O6P 0.9038(2) 0.8142(2) 1.1544(3) 0.0682(11) Uani d 1 . .
H H152 0.944959 0.855410 1.190119 0.102 Uiso calc 1 . .
C C3O 0.61962(19) 1.04633(19) 1.2026(2) 0.0228(6) Uani d 1 . .
H H128 0.613993 1.021832 1.139690 0.027 Uiso calc 1 . .
C C2L 0.7403(2) 1.27180(19) 0.6609(2) 0.0230(6) Uani d 1 . .
H H108 0.766822 1.294111 0.624655 0.028 Uiso calc 1 . .
C C1K 0.73704(19) 0.97918(19) 0.4432(2) 0.0226(5) Uani d 1 . .
H H98 0.745669 1.021595 0.420243 0.027 Uiso calc 1 . .
C C4B 0.27773(19) -0.09871(19) 0.2692(2) 0.0229(6) Uani d 1 . .
H H18 0.278765 -0.123363 0.309755 0.027 Uiso calc 1 . .
C C1L 0.81674(19) 1.28998(19) 0.7354(2) 0.0238(6) Uani d 1 . .
H H109 0.844539 1.354072 0.764838 0.029 Uiso calc 1 . .
C C1B 0.31065(19) 0.09432(19) 0.3709(2) 0.0221(5) Uani d 1 . .
H H15 0.323037 0.147801 0.428007 0.027 Uiso calc 1 . .
C C5I 0.7821(2) 0.5915(2) 0.7576(2) 0.0259(6) Uani d 1 . .
H H140 0.775300 0.647941 0.757464 0.031 Uiso calc 1 . .
C C1H 0.3231(2) 0.4412(2) 0.0453(2) 0.0251(6) Uani d 1 . .
H H29 0.320691 0.486495 0.025852 0.030 Uiso calc 1 . .
C C2K 0.64193(19) 0.91997(19) 0.4022(2) 0.0214(5) Uani d 1 . .
H H99 0.636475 0.890830 0.339037 0.026 Uiso calc 1 . .
C C3M 0.7196(2) 1.3567(2) 0.9220(2) 0.0244(6) Uani d 1 . .
H H114 0.683208 1.301990 0.916478 0.029 Uiso calc 1 . .
C C4K 0.7061(2) 0.7958(2) 0.4132(2) 0.0239(6) Uani d 1 . .
H H101 0.702809 0.759715 0.350709 0.029 Uiso calc 1 . .
C C4L 0.78089(19) 1.12283(18) 0.5763(2) 0.0218(5) Uani d 1 . .
H H106 0.807754 1.139232 0.536315 0.026 Uiso calc 1 . .
C C4C 0.23020(19) -0.3551(2) -0.0157(2) 0.0227(5) Uani d 1 . .
H H11 0.207640 -0.416867 -0.027815 0.027 Uiso calc 1 . .
C C1I 0.7067(2) 0.5024(2) 0.6088(2) 0.0271(6) Uani d 1 . .
H H144 0.715164 0.454802 0.553536 0.033 Uiso calc 1 . .
C C5L 0.85443(19) 1.1452(2) 0.6548(2) 0.0256(6) Uani d 1 . .
H H105 0.828687 1.122352 0.691108 0.031 Uiso calc 1 . .
C C3L 0.70319(19) 1.1718(2) 0.6043(2) 0.0226(5) Uani d 1 . .
H H107 0.671099 1.148489 0.637340 0.027 Uiso calc 1 . .
C C1D 0.2073(2) -0.4362(2) -0.1723(2) 0.0238(6) Uani d 1 . .
H H1 0.180193 -0.481154 -0.157237 0.029 Uiso calc 1 . .
C C5B 0.20300(19) -0.04334(19) 0.2795(2) 0.0237(6) Uani d 1 . .
H H19 0.195701 -0.027549 0.232522 0.028 Uiso calc 1 . .
C C4O 0.7089(2) 1.1130(2) 1.2481(2) 0.0234(6) Uani d 1 . .
H H129 0.711035 1.143921 1.310759 0.028 Uiso calc 1 . .
C C3B 0.37231(18) -0.04419(19) 0.2819(2) 0.0214(5) Uani d 1 . .
H H17 0.372839 -0.031788 0.232907 0.026 Uiso calc 1 . .
C C3K 0.6275(2) 0.8467(2) 0.4285(2) 0.0252(6) Uani d 1 . .
H H100 0.625046 0.874316 0.490341 0.030 Uiso calc 1 . .
C C4I 0.70031(19) 0.55971(19) 0.7878(2) 0.0229(6) Uani d 1 . .
H H141 0.709375 0.506752 0.794026 0.028 Uiso calc 1 . .
C C4H 0.3141(2) 0.3953(2) 0.1809(2) 0.0257(6) Uani d 1 . .
H H32 0.306738 0.452989 0.226943 0.031 Uiso calc 1 . .
C C5O 0.7905(2) 1.0670(2) 1.2293(2) 0.0265(6) Uani d 1 . .
H H130 0.791898 1.042324 1.167403 0.032 Uiso calc 1 . .
C C4P 0.71111(19) 0.78935(19) 1.0858(2) 0.0238(6) Uani d 1 . .
H H136 0.729405 0.778077 1.134567 0.029 Uiso calc 1 . .
C C5C 0.1591(2) -0.2983(2) 0.0206(2) 0.0267(6) Uani d 1 . .
H H12 0.180653 -0.236935 0.031289 0.032 Uiso calc 1 . .
C C2D 0.2840(2) -0.47043(19) -0.2210(2) 0.0241(6) Uani d 1 . .
H H2 0.257984 -0.530641 -0.269203 0.029 Uiso calc 1 . .
C C1P 0.7129(2) 0.6185(2) 0.9428(2) 0.0251(6) Uani d 1 . .
H H133 0.723353 0.557237 0.923696 0.030 Uiso calc 1 . .
C C2P 0.6321(2) 0.63080(19) 0.9890(2) 0.0249(6) Uani d 1 . .
H H134 0.644516 0.613941 1.034821 0.030 Uiso calc 1 . .
C C4N 0.7591(2) 1.3419(2) 1.1609(2) 0.0260(6) Uani d 1 . .
H H122 0.771367 1.406958 1.199240 0.031 Uiso calc 1 . .
C C3C 0.32148(19) -0.31751(19) 0.0496(2) 0.0225(6) Uani d 1 . .
H H10 0.346943 -0.257413 0.058965 0.027 Uiso calc 1 . .
C C2C 0.3040(2) -0.31241(19) 0.1342(2) 0.0231(5) Uani d 1 . .
H H9 0.282243 -0.373720 0.123680 0.028 Uiso calc 1 . .
C C3P 0.62033(19) 0.72757(19) 1.03117(19) 0.0228(6) Uani d 1 . .
H H135 0.599670 0.743103 0.985788 0.027 Uiso calc 1 . .
C C4D 0.2370(2) -0.4045(2) -0.3154(2) 0.0250(6) Uani d 1 . .
H H4 0.208491 -0.464088 -0.363409 0.030 Uiso calc 1 . .
C C3A 0.38758(19) 0.2627(2) 0.3374(2) 0.0233(6) Uani d 1 . .
H H24 0.405646 0.230425 0.281307 0.028 Uiso calc 1 . .
C C2H 0.4031(2) 0.4758(2) 0.1214(2) 0.0262(6) Uani d 1 . .
H H30 0.392291 0.531174 0.168214 0.031 Uiso calc 1 . .
C C5P 0.7847(2) 0.7730(2) 1.0311(2) 0.0304(7) Uani d 1 . .
H H137 0.766818 0.784601 0.982437 0.037 Uiso calc 1 . .
C C3G 0.4212(2) 0.3396(2) -0.1359(2) 0.0235(6) Uani d 1 . .
H H38 0.432668 0.284703 -0.134811 0.028 Uiso calc 1 . .
C C4M 0.80454(19) 1.3362(2) 0.8849(2) 0.0231(6) Uani d 1 . .
H H115 0.838944 1.391140 0.889194 0.028 Uiso calc 1 . .
C C4G 0.33059(19) 0.3565(2) -0.10779(19) 0.0219(5) Uani d 1 . .
H H39 0.318045 0.412856 -0.104863 0.026 Uiso calc 1 . .
C C6G 0.1600(2) 0.2932(2) -0.1509(2) 0.0306(7) Uani d 1 . .
H H64A 0.114053 0.241332 -0.192692 0.037 Uiso calc 1 . .
H H64B 0.157577 0.300101 -0.093572 0.037 Uiso calc 1 . .
C C2O 0.61608(19) 0.9703(2) 1.2249(2) 0.0240(6) Uani d 1 . .
H H127 0.615319 0.995256 1.286970 0.029 Uiso calc 1 . .
C C1C 0.22856(19) -0.2583(2) 0.1655(2) 0.0235(6) Uani d 1 . .
H H8 0.216141 -0.257705 0.218959 0.028 Uiso calc 1 . .
C C3D 0.3182(2) -0.4117(2) -0.2602(2) 0.0236(6) Uani d 1 . .
H H3 0.348207 -0.351760 -0.213604 0.028 Uiso calc 1 . .
C C3I 0.6123(2) 0.5374(2) 0.7235(2) 0.0289(6) Uani d 1 . .
H H142 0.600399 0.591750 0.721467 0.035 Uiso calc 1 . .
C C2M 0.7496(2) 1.4271(2) 1.0178(2) 0.0293(6) Uani d 1 . .
H H113 0.783755 1.481044 1.019952 0.035 Uiso calc 1 . .
C C1N 0.7277(2) 1.2688(2) 1.2749(2) 0.0263(6) Uani d 1 . .
H H119 0.723753 1.276642 1.332892 0.032 Uiso calc 1 . .
C C5M 0.8643(2) 1.3037(3) 0.9366(2) 0.0302(7) Uani d 1 . .
H H116 0.833673 1.245835 0.929040 0.036 Uiso calc 1 . .
C C6I 0.8726(2) 0.6056(2) 0.8134(2) 0.0308(7) Uani d 1 . .
H H14A 0.921239 0.629997 0.793962 0.037 Uiso calc 1 . .
H H14B 0.873005 0.648742 0.873000 0.037 Uiso calc 1 . .
C C2B 0.39096(18) 0.04397(19) 0.3638(2) 0.0219(5) Uani d 1 . .
H H16 0.398659 0.031312 0.412801 0.026 Uiso calc 1 . .
C C1O 0.70214(19) 0.92891(19) 1.2083(2) 0.0231(6) Uani d 1 . .
H H126 0.701780 0.886321 1.231339 0.028 Uiso calc 1 . .
C C3N 0.6614(2) 1.3025(2) 1.1592(2) 0.0288(6) Uani d 1 . .
H H121 0.648631 1.238393 1.117193 0.035 Uiso calc 1 . .
C C4J 0.6947(2) 0.5696(2) 0.5146(2) 0.0310(7) Uani d 1 . .
H H91 0.698633 0.507985 0.474171 0.037 Uiso calc 1 . .
C C3J 0.6079(2) 0.5921(2) 0.4833(2) 0.0257(6) Uani d 1 . .
H H92 0.604779 0.653952 0.524109 0.031 Uiso calc 1 . .
C C4A 0.2950(2) 0.2133(2) 0.3345(2) 0.0255(6) Uani d 1 . .
H H25 0.280352 0.239391 0.392631 0.031 Uiso calc 1 . .
C C2N 0.6542(2) 1.3111(2) 1.2472(2) 0.0300(7) Uani d 1 . .
H H120 0.664651 1.374977 1.289516 0.036 Uiso calc 1 . .
C C2J 0.6147(2) 0.5861(2) 0.3953(2) 0.0313(7) Uani d 1 . .
H H93 0.618809 0.524089 0.355985 0.038 Uiso calc 1 . .
C C4F 0.3592(2) 0.0951(2) -0.3650(2) 0.0311(7) Uani d 1 . .
H H44 0.374356 0.118033 -0.404705 0.037 Uiso calc 1 . .
C C2I 0.6227(2) 0.4675(2) 0.6342(2) 0.0277(6) Uani d 1 . .
H H143 0.632924 0.413489 0.637786 0.033 Uiso calc 1 . .
C C5H 0.2360(2) 0.3621(3) 0.1036(2) 0.0317(7) Uani d 1 . .
H H33 0.242856 0.303878 0.058066 0.038 Uiso calc 1 . .
C C5G 0.2535(2) 0.2785(2) -0.1706(2) 0.0256(6) Uani d 1 . .
H H40 0.264847 0.223570 -0.169296 0.031 Uiso calc 1 . .
C C6B 0.1118(2) -0.0930(2) 0.2793(3) 0.0360(8) Uani d 1 . .
H H77A 0.098975 -0.153822 0.231533 0.043 Uiso calc 1 . .
H H77B 0.115229 -0.096473 0.332912 0.043 Uiso calc 1 . .
C C1J 0.7003(2) 0.6472(2) 0.3999(2) 0.0327(7) Uani d 1 . .
H H94 0.704803 0.636699 0.341229 0.039 Uiso calc 1 . .
C C5D 0.1676(2) -0.3649(2) -0.2595(2) 0.0301(7) Uani d 1 . .
H H5 0.195658 -0.304644 -0.212388 0.036 Uiso calc 1 . .
C C6L 0.9402(2) 1.1077(2) 0.6311(2) 0.0342(7) Uani d 1 . .
H H16A 0.981755 1.120867 0.683736 0.041 Uiso calc 1 . .
H H16B 0.923400 1.042913 0.595940 0.041 Uiso calc 1 . .
C C1F 0.3553(3) -0.0918(2) -0.4711(3) 0.0370(8) Uani d 1 . .
H H47 0.362716 -0.138794 -0.527239 0.044 Uiso calc 1 . .
C C5K 0.7987(2) 0.8606(2) 0.4547(3) 0.0311(7) Uani d 1 . .
H H102 0.810724 0.889468 0.518251 0.037 Uiso calc 1 A 2
C C6F 0.1866(2) 0.0560(2) -0.4275(2) 0.0337(7) Uani d 1 . .
H H60A 0.136551 0.004820 -0.460269 0.040 Uiso calc 1 . .
H H60B 0.169376 0.095403 -0.373601 0.040 Uiso calc 1 . .
C C6C 0.0660(2) -0.3344(2) -0.0366(2) 0.0316(7) Uani d 1 . .
H H81A 0.023323 -0.298391 -0.007095 0.038 Uiso calc 1 . .
H H81B 0.068283 -0.330395 -0.089399 0.038 Uiso calc 1 . .
C C3H 0.40532(19) 0.4078(2) 0.1539(2) 0.0223(5) Uani d 1 . .
H H31 0.412370 0.350531 0.107019 0.027 Uiso calc 1 . .
C C6O 0.8820(2) 1.1276(2) 1.2820(3) 0.0355(8) Uani d 1 . .
H H15A 0.930640 1.094732 1.263202 0.043 Uiso calc 1 . .
H H15B 0.890895 1.178657 1.271238 0.043 Uiso calc 1 . .
C C1M 0.8143(2) 1.3964(2) 1.0673(2) 0.0296(6) Uani d 1 . .
H H112 0.838949 1.446760 1.125538 0.035 Uiso calc 1 . .
C C2A 0.3860(2) 0.3583(2) 0.3560(2) 0.0261(6) Uani d 1 . .
H H23 0.382167 0.393452 0.417107 0.031 Uiso calc 1 . .
C C1A 0.3026(2) 0.3633(2) 0.3001(2) 0.0263(6) Uani d 1 . .
H H22 0.296500 0.426351 0.323651 0.032 Uiso calc 1 . .
C C6M 0.9571(2) 1.2972(3) 0.9114(2) 0.0360(7) Uani d 1 . .
H H16C 0.993496 1.275883 0.944716 0.043 Uiso calc 1 . .
H H16D 0.949490 1.254439 0.850369 0.043 Uiso calc 1 . .
C C1G 0.3322(2) 0.2469(2) -0.2866(2) 0.0261(6) Uani d 1 . .
H H36 0.325606 0.237890 -0.346046 0.031 Uiso calc 1 . .
C C2G 0.4130(2) 0.3225(2) -0.2295(2) 0.0297(6) Uani d 1 . .
H H37 0.402220 0.377099 -0.231631 0.036 Uiso calc 1 . .
C C5F 0.2709(2) 0.0236(2) -0.4070(2) 0.0313(7) Uani d 1 . .
H H43 0.259478 -0.000952 -0.367783 0.038 Uiso calc 1 . .
C C5N 0.8291(2) 1.3010(2) 1.1942(2) 0.0296(6) Uani d 1 . .
H H123 0.822373 1.237134 1.153070 0.035 Uiso calc 1 . .
C C5A 0.2218(2) 0.2201(2) 0.2722(3) 0.0354(8) Uani d 1 . .
H H26 0.228115 0.187738 0.211554 0.043 Uiso calc 0.5 B 1
H H26A 0.242474 0.198121 0.216841 0.043 Uiso calc 0.5 C 2
C C6P 0.8777(2) 0.8298(3) 1.0829(3) 0.0488(11) Uani d 1 . .
H H15C 0.922669 0.815094 1.045935 0.059 Uiso calc 1 . .
H H15D 0.875526 0.892869 1.103937 0.059 Uiso calc 1 . .
C C1E 0.2557(3) -0.3821(2) -0.4396(3) 0.0381(8) Uani d 1 . .
H H50 0.233598 -0.447115 -0.466634 0.046 Uiso calc 1 . .
C C3F 0.4370(2) 0.0555(2) -0.3430(3) 0.0371(8) Uani d 1 . .
H H45 0.423245 0.037637 -0.299475 0.044 Uiso calc 1 . .
C C4E 0.2992(3) -0.2274(3) -0.4629(3) 0.0394(8) Uani d 1 . .
H H53 0.285868 -0.251608 -0.525977 0.047 Uiso calc 1 . .
C C3E 0.3763(3) -0.2655(3) -0.4371(3) 0.0381(8) Uani d 1 . .
H H52 0.394785 -0.233660 -0.373684 0.046 Uiso calc 1 . .
C C2E 0.3468(3) -0.3648(3) -0.4666(3) 0.0452(9) Uani d 1 . .
H H51 0.338054 -0.397941 -0.530001 0.054 Uiso calc 1 . .
O O6H1 0.1267(6) 0.4429(7) 0.1842(6) 0.069(2) Uani d 0.5 D 1
H H69A 0.084790 0.454334 0.158887 0.104 Uiso calc 0.5 D 1
O O6H2 0.1390(5) 0.4201(6) 0.2070(5) 0.0513(18) Uani d 0.5 D 2
H H69B 0.086549 0.414795 0.215377 0.077 Uiso calc 0.5 D 2
O O6N 0.9921(2) 1.3200(4) 1.2466(4) 0.0879(15) Uani d 1 . .
H H160 0.981500 1.326387 1.293386 0.132 Uiso calc 1 . .
O O17W 0.0313(3) 0.5385(3) 0.0836(3) 0.0830(13) Uani d 1 . .
C C6H 0.1430(2) 0.3523(3) 0.1262(3) 0.0485(10) Uani d 1 . .
H H68A 0.096105 0.323025 0.073732 0.058 Uiso calc 0.5 D 1
H H68B 0.140308 0.315691 0.155118 0.058 Uiso calc 0.5 D 1
H H68C 0.097373 0.352977 0.082698 0.058 Uiso calc 0.5 D 2
H H68D 0.128281 0.294788 0.125100 0.058 Uiso calc 0.5 D 2
C C5E 0.2133(3) -0.2475(3) -0.4319(4) 0.0491(10) Uani d 1 . .
C C2F 0.4473(3) -0.0271(3) -0.4240(3) 0.0405(8) Uani d 1 . .
H H46 0.469776 -0.007000 -0.463401 0.049 Uiso calc 1 . .
C C6D 0.0817(3) -0.3610(3) -0.3107(3) 0.0457(9) Uani d 1 . .
H H85A 0.039178 -0.337689 -0.272430 0.055 Uiso calc 1 . .
H H85B 0.096917 -0.320047 -0.333539 0.055 Uiso calc 1 . .
O O6J2 0.8766(4) 0.5577(4) 0.5147(4) 0.078(2) Uani d 0.681(10) E 1
H H96 0.839184 0.521215 0.518670 0.117 Uiso calc 0.681(10) E 1
C C5J 0.7781(3) 0.6352(5) 0.5205(5) 0.077(2) Uani d 1 . .
H H90 0.762506 0.694290 0.553033 0.093 Uiso calc 1 . .
C C6N 0.9268(3) 1.3497(4) 1.2097(4) 0.0577(13) Uani d 1 . .
H H15E 0.940345 1.342281 1.154716 0.069 Uiso calc 1 . .
H H15F 0.931009 1.413403 1.247274 0.069 Uiso calc 1 . .
C C6A2 0.1259(9) 0.1885(11) 0.2886(9) 0.045(3) Uani d 0.5 F 1
H H74A 0.078314 0.194721 0.250531 0.053 Uiso calc 0.5 F 1
H H74B 0.118894 0.125088 0.271841 0.053 Uiso calc 0.5 F 1
O O6A2 0.1102(5) 0.2371(7) 0.3795(6) 0.070(2) Uani d 0.5 F 1
H H76B 0.060(8) 0.288(8) 0.3835(9) 0.105 Uiso calc 0.5 F 1
O O6A1 0.0648(3) 0.1665(3) 0.1881(4) 0.0340(11) Uani d 0.5 F 2
H H76A 0.049775 0.215614 0.206502 0.051 Uiso calc 0.5 F 2
C C6A1 0.1262(9) 0.1658(9) 0.2527(8) 0.034(2) Uani d 0.5 F 2
H H74C 0.130932 0.103981 0.236015 0.041 Uiso calc 0.5 F 2
H H74D 0.101785 0.188688 0.305482 0.041 Uiso calc 0.5 F 2
C C6J 0.8707(4) 0.6430(4) 0.5734(5) 0.0787(16) Uani d 1 . .
H H95A 0.918469 0.689071 0.577207 0.094 Uiso calc 0.681(10) E 1
H H95B 0.867133 0.650010 0.630629 0.094 Uiso calc 0.681(10) E 1
H H95C 0.889915 0.703318 0.621860 0.094 Uiso calc 0.319(10) E 2
H H95D 0.864555 0.601232 0.596598 0.094 Uiso calc 0.319(10) E 2
O O6E1 0.0955(12) -0.2315(11) -0.5249(10) 0.135(5) Uani d 0.5 G 1
H H3A 0.120128 -0.271701 -0.555845 0.203 Uiso calc 0.5 G 1
C C6E1 0.1300(10) -0.2042(10) -0.4412(11) 0.059(3) Uani d 0.5 G 1
H H58A 0.082986 -0.220544 -0.414892 0.071 Uiso calc 0.5 G 1
H H58B 0.148970 -0.139331 -0.410665 0.071 Uiso calc 0.5 G 1
O O6E2 0.0580(4) -0.2339(6) -0.4395(8) 0.082(3) Uani d 0.5 G 2
H H3B 0.023202 -0.203576 -0.447411 0.123 Uiso calc 0.5 G 2
C C6E2 0.1375(9) -0.2283(10) -0.4785(10) 0.056(3) Uani d 0.5 G 2
H H58C 0.153946 -0.168810 -0.472727 0.068 Uiso calc 0.5 G 2
H H58D 0.124115 -0.271888 -0.539680 0.068 Uiso calc 0.5 G 2
O O18W 0.7415(3) 0.6151(3) 0.1973(3) 0.0746(11) Uani d 1 . .
O O3W 0.57812(19) 0.6781(2) 0.2082(2) 0.0427(6) Uani d 1 . .
H H2WA 0.543447 0.627810 0.192091 0.064 Uiso d 1 . .
H H2WB 0.562760 0.691511 0.168178 0.064 Uiso d 1 . .
O O5W 0.95468(17) 0.42708(19) 0.65887(19) 0.0413(6) Uani d 1 . .
H H3WA 0.982321 0.386821 0.660296 0.062 Uiso d 1 . .
H H3WB 0.963261 0.467232 0.711564 0.062 Uiso d 1 . .
O O4W 0.8557(2) 0.3241(2) 0.4879(2) 0.0524(7) Uani d 1 . .
H H4WA 0.853898 0.290389 0.511504 0.079 Uiso d 1 . .
H H4WB 0.824511 0.363095 0.514489 0.079 Uiso d 1 . .
O O6W 0.66308(17) 0.27742(19) 0.45749(18) 0.0377(5) Uani d 1 . .
H H5WA 0.613768 0.289410 0.440276 0.057 Uiso d 1 . .
H H5WB 0.650579 0.235219 0.470067 0.057 Uiso d 1 . .
O O9W 0.96086(17) 1.03482(18) 0.41120(18) 0.0377(5) Uani d 1 . .
H H6WA 0.917160 0.998846 0.412368 0.056 Uiso d 1 . .
H H6WB 0.975257 1.077754 0.462820 0.056 Uiso d 1 . .
O O7W 0.07383(16) 0.32250(18) 0.67389(19) 0.0366(5) Uani d 1 . .
H H7WA 0.120021 0.308498 0.650747 0.055 Uiso d 1 . .
H H7WB 0.086153 0.321928 0.721890 0.055 Uiso d 1 . .
O O8W 0.18028(19) 0.27077(19) 0.5486(2) 0.0429(6) Uani d 1 . .
H H8WA 0.177603 0.218572 0.540680 0.064 Uiso d 1 . .
H H8WB 0.143470 0.295326 0.530023 0.064 Uiso d 1 . .
O O19W 0.9146(4) 0.6597(4) 0.1674(4) 0.1066(18) Uani d 1 . .
O O15W 0.0418(7) 0.7128(9) 0.3110(8) 0.192(4) Uani d 1 H 1
O O14W 0.9950(5) 0.3989(7) 0.4198(5) 0.155(4) Uani d 1 . .
O O6K1 0.9611(8) 0.8782(8) 0.499(2) 0.084(6) Uani d 0.53(4) I 1
H H1D 0.971005 0.872130 0.542193 0.126 Uiso calc 0.53(4) I 1
C C6K1 0.8809(11) 0.8167(16) 0.4420(16) 0.044(4) Uani d 0.53(4) I 1
H H6A 0.871216 0.765747 0.452968 0.053 Uiso calc 0.53(4) I 1
H H6B 0.888546 0.794613 0.382403 0.053 Uiso calc 0.53(4) I 1
O O10W 0.1552(6) 0.3800(7) 0.4684(6) 0.133(2) Uani d 1 J 2
H H0AA 0.203617 0.378294 0.447614 0.199 Uiso d 1 J 2
H H0AB 0.123652 0.406403 0.447476 0.199 Uiso d 1 J 2
O O13W 0.9767(9) 0.5847(7) 0.4050(8) 0.118(3) Uani d 0.578(12) K 5
O O6J1 0.9400(6) 0.6234(8) 0.5190(8) 0.069(3) Uani d 0.319(10) E 2
H H96A 0.914887 0.590926 0.468113 0.103 Uiso calc 0.319(10) E 2
O O16W 0.1722(5) 0.6001(6) 0.2501(7) 0.153(3) Uani d 1 L 1
O O12W 0.9259(11) 0.5828(9) 0.3209(11) 0.111(4) Uani d 0.422(12) K 4
O O6K2 0.9625(8) 0.8655(11) 0.448(2) 0.068(5) Uani d 0.47(4) I 2
H H1E 0.999543 0.838023 0.457628 0.103 Uiso calc 0.47(4) I 2
C C6K2 0.8742(13) 0.8103(18) 0.4156(19) 0.046(5) Uani d 0.47(4) I 2
H H6AA 0.874542 0.760504 0.428168 0.055 Uiso calc 0.47(4) I 2
H H6AB 0.859853 0.785497 0.353011 0.055 Uiso calc 0.47(4) I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W Li1 O1W . . 107.3(3) ?
O2W Li1 O2I . . 106.3(3) ?
O1W Li1 O2I . . 121.0(3) ?
O2W Li1 O3A . . 118.8(3) ?
O1W Li1 O3A . . 100.1(3) ?
O2I Li1 O3A . . 104.3(3) ?
O2W Li1 H17B . . 20.4 ?
O1W Li1 H17B . . 121.9 ?
O2I Li1 H17B . . 105.4 ?
O3A Li1 H17B . . 100.2 ?
O2J Li2 O11W . . 107.0(4) ?
O2J Li2 O3E . 1_566 119.8(4) ?
O11W Li2 O3E . 1_566 114.8(4) ?
O2J Li2 O3K . . 98.3(4) ?
O11W Li2 O3K . . 98.1(3) ?
O3E Li2 O3K 1_566 . 115.7(4) ?
C1H O4G C4G . . 117.4(2) ?
C1C O4B C4B . . 118.8(2) ?
C1P O4I C4I . . 116.5(2) ?
C1L O5L C5L . . 115.5(2) ?
C1L O4M C4M . . 116.5(2) ?
C1D O5D C5D . . 116.5(2) ?
C1D O4C C4C . . 115.8(2) ?
C1K O4L C4L . . 118.0(2) ?
C2K O2K H171 . . 109.5 ?
C1B O5B C5B . . 113.8(2) ?
C1O O4P C4P . . 115.8(2) ?
C2P O2P H154 . . 109.5 ?
C3B O3B H79 . . 109.5 ?
C3C O3C H83 . . 109.5 ?
C1C O5C C5C . . 113.6(2) ?
C1A O4H C4H . . 116.0(2) ?
C4F O4F C1G . . 117.5(3) ?
C1B O4A C4A . . 116.1(2) ?
C3L O3L H170 . . 109.5 ?
C1O O5O C5O . . 115.0(2) ?
C1K O5K C5K . . 113.6(2) ?
C1I O4J C4J . . 116.3(2) ?
C3A O3A Li1 . . 125.3(2) ?
C3H O3H H70 . . 109.5 ?
C3O O3O H157 . . 109.5 ?
C2O O2O H158 . . 109.5 ?
C3G O3G H67 . . 109.5 ?
C1J O4K C4K . . 116.9(3) ?
C1H O5H C5H . . 114.3(2) ?
C3D O3D H88 . . 109.5 ?
C2D O2D H87 . . 109.5 ?
C1P O5P C5P . . 113.5(2) ?
C1N O4O C4O . . 119.1(2) ?
C3M O3M H165 . . 109.5 ?
C6G O6G H65 . . 109.5 ?
C1I O5I C5I . . 115.4(2) ?
C3P O3P H153 . . 109.5 ?
C2B O2B H80 . . 109.5 ?
C4N O4N C1M . . 116.3(2) ?
C1E O4D C4D . . 117.9(2) ?
C2L O2L H169 . . 109.5 ?
C1N O5N C5N . . 113.2(2) ?
C1A O5A C5A . . 114.6(2) ?
C2C O2C H84 . . 109.5 ?
Li1 O1W H18A . . 110.6 ?
Li1 O1W H18B . . 109.8 ?
H18A O1W H18B . . 103.8 ?
C1M O5M C5M . . 116.6(2) ?
C2H O2H H71 . . 109.5 ?
C1G O5G C5G . . 113.0(2) ?
C6I O6I H148 . . 109.5 ?
C1F O4E C4E . . 118.5(3) ?
C2I O2I Li1 . . 121.0(3) ?
C2I O2I H149 . . 109.5 ?
Li1 O2I H149 . . 129.5 ?
C3J O3J H176 . . 109.5 ?
C1F O5F C5F . . 113.6(3) ?
C2A O2A H73 . . 109.5 ?
C2N O2N H162 . . 109.5 ?
C6L O6L H168 . . 109.5 ?
C6C O6C H82 . . 109.5 ?
C3K O3K Li2 . . 127.0(3) ?
C3I O3I H150 . . 109.5 ?
C6F O6F H61 . . 109.5 ?
C2G O2G H66 . . 109.5 ?
Li2 O11W H18C . . 110.8 ?
Li2 O11W H18D . . 109.9 ?
H18C O11W H18D . . 103.5 ?
Li1 O2W H17A . . 111.1 ?
Li1 O2W H17B . . 110.4 ?
H17A O2W H17B . . 103.2 ?
C2J O2J Li2 . . 132.0(3) ?
C2J O2J H174 . . 108.9(17) ?
Li2 O2J H174 . . 116.0(17) ?
C6O O6O H156 . . 109.5 ?
C6M O6M H164 . . 109.5 ?
C3N O3N H161 . . 109.5 ?
C2M O2M H166 . . 109.5 ?
C6B O6B H78 . . 109.5 ?
C3F O3F H63 . . 109.5 ?
C1J O5J C5J . . 115.0(3) ?
C3E O3E Li2 . 1_544 132.2(4) ?
C3E O3E H59 . . 109.5 ?
Li2 O3E H59 1_544 . 115.1 ?
C1E O5E C5E . . 113.6(3) ?
C2E O2E H57 . . 109.5 ?
C6D O6D H86 . . 109.5 ?
C2F O2F H62 . . 109.5 ?
C6P O6P H152 . . 109.5 ?
O3O C3O C4O . . 110.9(2) ?
O3O C3O C2O . . 107.5(2) ?
C4O C3O C2O . . 110.5(2) ?
O3O C3O H128 . . 109.3 ?
C4O C3O H128 . . 109.3 ?
C2O C3O H128 . . 109.3 ?
O2L C2L C3L . . 112.2(2) ?
O2L C2L C1L . . 111.1(2) ?
C3L C2L C1L . . 111.3(2) ?
O2L C2L H108 . . 107.3 ?
C3L C2L H108 . . 107.3 ?
C1L C2L H108 . . 107.3 ?
O4L C1K O5K . . 111.4(2) ?
O4L C1K C2K . . 108.8(2) ?
O5K C1K C2K . . 109.4(2) ?
O4L C1K H98 . . 109.1 ?
O5K C1K H98 . . 109.1 ?
C2K C1K H98 . . 109.1 ?
O4B C4B C5B . . 108.3(2) ?
O4B C4B C3B . . 105.4(2) ?
C5B C4B C3B . . 112.2(2) ?
O4B C4B H18 . . 110.3 ?
C5B C4B H18 . . 110.3 ?
C3B C4B H18 . . 110.3 ?
O5L C1L O4M . . 111.6(2) ?
O5L C1L C2L . . 111.1(2) ?
O4M C1L C2L . . 108.6(2) ?
O5L C1L H109 . . 108.5 ?
O4M C1L H109 . . 108.5 ?
C2L C1L H109 . . 108.5 ?
O4A C1B O5B . . 110.4(2) ?
O4A C1B C2B . . 109.6(2) ?
O5B C1B C2B . . 109.7(2) ?
O4A C1B H15 . . 109.0 ?
O5B C1B H15 . . 109.0 ?
C2B C1B H15 . . 109.0 ?
O5I C5I C6I . . 106.2(2) ?
O5I C5I C4I . . 110.1(2) ?
C6I C5I C4I . . 113.2(3) ?
O5I C5I H140 . . 109.1 ?
C6I C5I H140 . . 109.1 ?
C4I C5I H140 . . 109.1 ?
O5H C1H O4G . . 111.7(2) ?
O5H C1H C2H . . 110.4(3) ?
O4G C1H C2H . . 108.2(2) ?
O5H C1H H29 . . 108.8 ?
O4G C1H H29 . . 108.8 ?
C2H C1H H29 . . 108.8 ?
O2K C2K C3K . . 112.2(2) ?
O2K C2K C1K . . 109.2(2) ?
C3K C2K C1K . . 111.7(2) ?
O2K C2K H99 . . 107.9 ?
C3K C2K H99 . . 107.9 ?
C1K C2K H99 . . 107.9 ?
O3M C3M C4M . . 107.6(2) ?
O3M C3M C2M . . 110.8(3) ?
C4M C3M C2M . . 108.0(2) ?
O3M C3M H114 . . 110.1 ?
C4M C3M H114 . . 110.1 ?
C2M C3M H114 . . 110.1 ?
O4K C4K C3K . . 106.8(2) ?
O4K C4K C5K . . 110.3(3) ?
C3K C4K C5K . . 111.1(2) ?
O4K C4K H101 . . 109.5 ?
C3K C4K H101 . . 109.5 ?
C5K C4K H101 . . 109.5 ?
O4L C4L C3L . . 107.7(2) ?
O4L C4L C5L . . 108.6(2) ?
C3L C4L C5L . . 110.8(3) ?
O4L C4L H106 . . 109.9 ?
C3L C4L H106 . . 109.9 ?
C5L C4L H106 . . 109.9 ?
O4C C4C C5C . . 110.5(2) ?
O4C C4C C3C . . 108.2(2) ?
C5C C4C C3C . . 110.8(2) ?
O4C C4C H11 . . 109.1 ?
C5C C4C H11 . . 109.1 ?
C3C C4C H11 . . 109.1 ?
O5I C1I O4J . . 110.7(2) ?
O5I C1I C2I . . 110.9(3) ?
O4J C1I C2I . . 109.0(3) ?
O5I C1I H144 . . 108.7 ?
O4J C1I H144 . . 108.7 ?
C2I C1I H144 . . 108.7 ?
O5L C5L C6L . . 105.2(2) ?
O5L C5L C4L . . 109.9(2) ?
C6L C5L C4L . . 113.8(3) ?
O5L C5L H105 . . 109.3 ?
C6L C5L H105 . . 109.3 ?
C4L C5L H105 . . 109.3 ?
O3L C3L C4L . . 110.4(2) ?
O3L C3L C2L . . 108.5(2) ?
C4L C3L C2L . . 110.2(2) ?
O3L C3L H107 . . 109.3 ?
C4L C3L H107 . . 109.3 ?
C2L C3L H107 . . 109.3 ?
O5D C1D O4C . . 111.5(2) ?
O5D C1D C2D . . 111.0(2) ?
O4C C1D C2D . . 108.3(2) ?
O5D C1D H1 . . 108.7 ?
O4C C1D H1 . . 108.7 ?
C2D C1D H1 . . 108.7 ?
O5B C5B C6B . . 106.7(2) ?
O5B C5B C4B . . 109.4(2) ?
C6B C5B C4B . . 112.2(3) ?
O5B C5B H19 . . 109.5 ?
C6B C5B H19 . . 109.5 ?
C4B C5B H19 . . 109.5 ?
O4O C4O C3O . . 106.0(2) ?
O4O C4O C5O . . 110.4(2) ?
C3O C4O C5O . . 111.4(2) ?
O4O C4O H129 . . 109.7 ?
C3O C4O H129 . . 109.7 ?
C5O C4O H129 . . 109.7 ?
O3B C3B C2B . . 111.0(2) ?
O3B C3B C4B . . 110.4(2) ?
C2B C3B C4B . . 110.8(2) ?
O3B C3B H17 . . 108.2 ?
C2B C3B H17 . . 108.2 ?
C4B C3B H17 . . 108.2 ?
O3K C3K C2K . . 108.7(2) ?
O3K C3K C4K . . 110.7(2) ?
C2K C3K C4K . . 110.5(2) ?
O3K C3K H100 . . 109.0 ?
C2K C3K H100 . . 109.0 ?
C4K C3K H100 . . 109.0 ?
O4I C4I C3I . . 106.8(2) ?
O4I C4I C5I . . 109.9(2) ?
C3I C4I C5I . . 110.4(3) ?
O4I C4I H141 . . 109.9 ?
C3I C4I H141 . . 109.9 ?
C5I C4I H141 . . 109.9 ?
O4H C4H C5H . . 111.0(3) ?
O4H C4H C3H . . 108.2(2) ?
C5H C4H C3H . . 109.9(3) ?
O4H C4H H32 . . 109.2 ?
C5H C4H H32 . . 109.2 ?
C3H C4H H32 . . 109.2 ?
O5O C5O C6O . . 105.0(3) ?
O5O C5O C4O . . 109.9(2) ?
C6O C5O C4O . . 114.3(3) ?
O5O C5O H130 . . 109.2 ?
C6O C5O H130 . . 109.2 ?
C4O C5O H130 . . 109.2 ?
O4P C4P C5P . . 109.9(2) ?
O4P C4P C3P . . 108.2(2) ?
C5P C4P C3P . . 110.3(2) ?
O4P C4P H136 . . 109.5 ?
C5P C4P H136 . . 109.5 ?
C3P C4P H136 . . 109.5 ?
O5C C5C C6C . . 106.2(3) ?
O5C C5C C4C . . 108.5(2) ?
C6C C5C C4C . . 114.1(3) ?
O5C C5C H12 . . 109.3 ?
C6C C5C H12 . . 109.3 ?
C4C C5C H12 . . 109.3 ?
O2D C2D C3D . . 111.1(2) ?
O2D C2D C1D . . 112.1(2) ?
C3D C2D C1D . . 111.5(2) ?
O2D C2D H2 . . 107.3 ?
C3D C2D H2 . . 107.3 ?
C1D C2D H2 . . 107.3 ?
O5P C1P O4I . . 110.6(3) ?
O5P C1P C2P . . 111.1(3) ?
O4I C1P C2P . . 108.3(2) ?
O5P C1P H133 . . 108.9 ?
O4I C1P H133 . . 108.9 ?
C2P C1P H133 . . 108.9 ?
O2P C2P C3P . . 110.5(2) ?
O2P C2P C1P . . 110.9(2) ?
C3P C2P C1P . . 111.7(2) ?
O2P C2P H134 . . 107.9 ?
C3P C2P H134 . . 107.9 ?
C1P C2P H134 . . 107.9 ?
O4N C4N C5N . . 111.4(3) ?
O4N C4N C3N . . 107.2(3) ?
C5N C4N C3N . . 111.4(2) ?
O4N C4N H122 . . 108.9 ?
C5N C4N H122 . . 108.9 ?
C3N C4N H122 . . 108.9 ?
O3C C3C C2C . . 111.5(2) ?
O3C C3C C4C . . 107.5(2) ?
C2C C3C C4C . . 108.4(2) ?
O3C C3C H10 . . 109.8 ?
C2C C3C H10 . . 109.8 ?
C4C C3C H10 . . 109.8 ?
O2C C2C C3C . . 112.9(2) ?
O2C C2C C1C . . 109.5(2) ?
C3C C2C C1C . . 110.4(2) ?
O2C C2C H9 . . 107.9 ?
C3C C2C H9 . . 107.9 ?
C1C C2C H9 . . 107.9 ?
O3P C3P C2P . . 108.8(2) ?
O3P C3P C4P . . 111.0(2) ?
C2P C3P C4P . . 110.0(2) ?
O3P C3P H135 . . 109.0 ?
C2P C3P H135 . . 109.0 ?
C4P C3P H135 . . 109.0 ?
O4D C4D C3D . . 108.0(2) ?
O4D C4D C5D . . 110.1(2) ?
C3D C4D C5D . . 109.4(3) ?
O4D C4D H4 . . 109.8 ?
C3D C4D H4 . . 109.8 ?
C5D C4D H4 . . 109.8 ?
O3A C3A C2A . . 107.4(2) ?
O3A C3A C4A . . 110.4(2) ?
C2A C3A C4A . . 112.2(2) ?
O3A C3A H24 . . 108.9 ?
C2A C3A H24 . . 108.9 ?
C4A C3A H24 . . 108.9 ?
O2H C2H C3H . . 112.2(2) ?
O2H C2H C1H . . 111.8(3) ?
C3H C2H C1H . . 109.2(2) ?
O2H C2H H30 . . 107.8 ?
C3H C2H H30 . . 107.8 ?
C1H C2H H30 . . 107.8 ?
O5P C5P C6P . . 107.1(3) ?
O5P C5P C4P . . 107.8(3) ?
C6P C5P C4P . . 112.7(3) ?
O5P C5P H137 . . 109.7 ?
C6P C5P H137 . . 109.7 ?
C4P C5P H137 . . 109.7 ?
O3G C3G C4G . . 112.4(2) ?
O3G C3G C2G . . 112.2(2) ?
C4G C3G C2G . . 109.2(2) ?
O3G C3G H38 . . 107.6 ?
C4G C3G H38 . . 107.6 ?
C2G C3G H38 . . 107.6 ?
O4M C4M C3M . . 109.1(2) ?
O4M C4M C5M . . 111.1(2) ?
C3M C4M C5M . . 109.6(2) ?
O4M C4M H115 . . 109.0 ?
C3M C4M H115 . . 109.0 ?
C5M C4M H115 . . 109.0 ?
O4G C4G C3G . . 106.7(2) ?
O4G C4G C5G . . 109.1(2) ?
C3G C4G C5G . . 110.1(2) ?
O4G C4G H39 . . 110.3 ?
C3G C4G H39 . . 110.3 ?
C5G C4G H39 . . 110.3 ?
O6G C6G C5G . . 110.3(3) ?
O6G C6G H64A . . 109.6 ?
C5G C6G H64A . . 109.6 ?
O6G C6G H64B . . 109.6 ?
C5G C6G H64B . . 109.6 ?
H64A C6G H64B . . 108.1 ?
O2O C2O C3O . . 112.8(3) ?
O2O C2O C1O . . 109.6(2) ?
C3O C2O C1O . . 110.4(2) ?
O2O C2O H127 . . 108.0 ?
C3O C2O H127 . . 108.0 ?
C1O C2O H127 . . 108.0 ?
O5C C1C O4B . . 109.4(2) ?
O5C C1C C2C . . 110.3(2) ?
O4B C1C C2C . . 108.5(2) ?
O5C C1C H8 . . 109.5 ?
O4B C1C H8 . . 109.5 ?
C2C C1C H8 . . 109.5 ?
O3D C3D C4D . . 110.3(2) ?
O3D C3D C2D . . 108.7(2) ?
C4D C3D C2D . . 108.9(2) ?
O3D C3D H3 . . 109.7 ?
C4D C3D H3 . . 109.7 ?
C2D C3D H3 . . 109.7 ?
O3I C3I C4I . . 108.3(3) ?
O3I C3I C2I . . 110.6(3) ?
C4I C3I C2I . . 108.6(3) ?
O3I C3I H142 . . 109.7 ?
C4I C3I H142 . . 109.7 ?
C2I C3I H142 . . 109.7 ?
O2M C2M C1M . . 111.2(3) ?
O2M C2M C3M . . 112.3(3) ?
C1M C2M C3M . . 111.6(3) ?
O2M C2M H113 . . 107.2 ?
C1M C2M H113 . . 107.2 ?
C3M C2M H113 . . 107.2 ?
O4O C1N O5N . . 112.0(3) ?
O4O C1N C2N . . 107.9(3) ?
O5N C1N C2N . . 109.8(2) ?
O4O C1N H119 . . 109.0 ?
O5N C1N H119 . . 109.0 ?
C2N C1N H119 . . 109.0 ?
O5M C5M C6M . . 102.5(3) ?
O5M C5M C4M . . 110.9(3) ?
C6M C5M C4M . . 111.3(3) ?
O5M C5M H116 . . 110.6 ?
C6M C5M H116 . . 110.6 ?
C4M C5M H116 . . 110.6 ?
O6I C6I C5I . . 111.2(3) ?
O6I C6I H14A . . 109.4 ?
C5I C6I H14A . . 109.4 ?
O6I C6I H14B . . 109.4 ?
C5I C6I H14B . . 109.4 ?
H14A C6I H14B . . 108.0 ?
O2B C2B C3B . . 111.8(2) ?
O2B C2B C1B . . 109.6(2) ?
C3B C2B C1B . . 112.2(2) ?
O2B C2B H16 . . 107.7 ?
C3B C2B H16 . . 107.7 ?
C1B C2B H16 . . 107.7 ?
O5O C1O O4P . . 111.7(2) ?
O5O C1O C2O . . 111.4(2) ?
O4P C1O C2O . . 109.6(2) ?
O5O C1O H126 . . 108.0 ?
O4P C1O H126 . . 108.0 ?
C2O C1O H126 . . 108.0 ?
O3N C3N C2N . . 114.5(3) ?
O3N C3N C4N . . 108.9(3) ?
C2N C3N C4N . . 109.7(3) ?
O3N C3N H121 . . 107.9 ?
C2N C3N H121 . . 107.9 ?
C4N C3N H121 . . 107.9 ?
O4J C4J C3J . . 108.1(3) ?
O4J C4J C5J . . 110.1(4) ?
C3J C4J C5J . . 109.7(3) ?
O4J C4J H91 . . 109.7 ?
C3J C4J H91 . . 109.7 ?
C5J C4J H91 . . 109.7 ?
O3J C3J C4J . . 110.2(3) ?
O3J C3J C2J . . 112.7(3) ?
C4J C3J C2J . . 107.0(3) ?
O3J C3J H92 . . 108.9 ?
C4J C3J H92 . . 108.9 ?
C2J C3J H92 . . 108.9 ?
O4A C4A C5A . . 110.8(3) ?
O4A C4A C3A . . 106.8(2) ?
C5A C4A C3A . . 110.0(2) ?
O4A C4A H25 . . 109.7 ?
C5A C4A H25 . . 109.7 ?
C3A C4A H25 . . 109.7 ?
O2N C2N C3N . . 111.6(3) ?
O2N C2N C1N . . 109.3(3) ?
C3N C2N C1N . . 109.8(3) ?
O2N C2N H120 . . 108.7 ?
C3N C2N H120 . . 108.7 ?
C1N C2N H120 . . 108.7 ?
O2J C2J C1J . . 109.3(3) ?
O2J C2J C3J . . 112.6(3) ?
C1J C2J C3J . . 112.2(3) ?
O2J C2J H93 . . 107.5 ?
C1J C2J H93 . . 107.5 ?
C3J C2J H93 . . 107.5 ?
O4F C4F C3F . . 106.3(3) ?
O4F C4F C5F . . 110.7(3) ?
C3F C4F C5F . . 110.1(3) ?
O4F C4F H44 . . 109.9 ?
C3F C4F H44 . . 109.9 ?
C5F C4F H44 . . 109.9 ?
O2I C2I C3I . . 112.0(3) ?
O2I C2I C1I . . 111.0(3) ?
C3I C2I C1I . . 109.9(3) ?
O2I C2I H143 . . 107.9 ?
C3I C2I H143 . . 107.9 ?
C1I C2I H143 . . 107.9 ?
O5H C5H C6H . . 107.5(3) ?
O5H C5H C4H . . 109.0(3) ?
C6H C5H C4H . . 113.1(3) ?
O5H C5H H33 . . 109.1 ?
C6H C5H H33 . . 109.1 ?
C4H C5H H33 . . 109.1 ?
O5G C5G C6G . . 106.3(2) ?
O5G C5G C4G . . 109.6(2) ?
C6G C5G C4G . . 113.4(3) ?
O5G C5G H40 . . 109.1 ?
C6G C5G H40 . . 109.1 ?
C4G C5G H40 . . 109.1 ?
O6B C6B C5B . . 110.9(3) ?
O6B C6B H77A . . 109.5 ?
C5B C6B H77A . . 109.5 ?
O6B C6B H77B . . 109.5 ?
C5B C6B H77B . . 109.5 ?
H77A C6B H77B . . 108.0 ?
O4K C1J O5J . . 110.6(3) ?
O4K C1J C2J . . 109.4(3) ?
O5J C1J C2J . . 109.1(3) ?
O4K C1J H94 . . 109.3 ?
O5J C1J H94 . . 109.3 ?
C2J C1J H94 . . 109.3 ?
O5D C5D C6D . . 105.7(3) ?
O5D C5D C4D . . 108.6(2) ?
C6D C5D C4D . . 112.9(3) ?
O5D C5D H5 . . 109.8 ?
C6D C5D H5 . . 109.8 ?
C4D C5D H5 . . 109.8 ?
O6L C6L C5L . . 112.4(3) ?
O6L C6L H16A . . 109.1 ?
C5L C6L H16A . . 109.1 ?
O6L C6L H16B . . 109.1 ?
C5L C6L H16B . . 109.1 ?
H16A C6L H16B . . 107.8 ?
O4E C1F O5F . . 110.1(3) ?
O4E C1F C2F . . 108.7(3) ?
O5F C1F C2F . . 111.4(3) ?
O4E C1F H47 . . 108.9 ?
O5F C1F H47 . . 108.9 ?
C2F C1F H47 . . 108.9 ?
O5K C5K C6K1 . . 109.8(10) ?
O5K C5K C4K . . 109.0(3) ?
C6K1 C5K C4K . . 115.0(7) ?
O5K C5K C6K2 . . 99.9(11) ?
C4K C5K C6K2 . . 108.8(7) ?
O5K C5K H102 . . 112.8 ?
C4K C5K H102 . . 112.8 ?
C6K2 C5K H102 . . 112.8 ?
O6F C6F C5F . . 112.9(3) ?
O6F C6F H60A . . 109.0 ?
C5F C6F H60A . . 109.0 ?
O6F C6F H60B . . 109.0 ?
C5F C6F H60B . . 109.0 ?
H60A C6F H60B . . 107.8 ?
O6C C6C C5C . . 110.9(3) ?
O6C C6C H81A . . 109.5 ?
C5C C6C H81A . . 109.5 ?
O6C C6C H81B . . 109.5 ?
C5C C6C H81B . . 109.5 ?
H81A C6C H81B . . 108.0 ?
O3H C3H C2H . . 109.7(2) ?
O3H C3H C4H . . 111.4(2) ?
C2H C3H C4H . . 107.4(2) ?
O3H C3H H31 . . 109.4 ?
C2H C3H H31 . . 109.4 ?
C4H C3H H31 . . 109.4 ?
O6O C6O C5O . . 112.1(3) ?
O6O C6O H15A . . 109.2 ?
C5O C6O H15A . . 109.2 ?
O6O C6O H15B . . 109.2 ?
C5O C6O H15B . . 109.2 ?
H15A C6O H15B . . 107.9 ?
O5M C1M O4N . . 110.6(3) ?
O5M C1M C2M . . 111.6(3) ?
O4N C1M C2M . . 108.7(3) ?
O5M C1M H112 . . 108.6 ?
O4N C1M H112 . . 108.6 ?
C2M C1M H112 . . 108.6 ?
O2A C2A C3A . . 109.2(2) ?
O2A C2A C1A . . 111.5(2) ?
C3A C2A C1A . . 111.6(3) ?
O2A C2A H23 . . 108.2 ?
C3A C2A H23 . . 108.2 ?
C1A C2A H23 . . 108.2 ?
O5A C1A O4H . . 110.3(3) ?
O5A C1A C2A . . 111.2(2) ?
O4H C1A C2A . . 110.2(2) ?
O5A C1A H22 . . 108.4 ?
O4H C1A H22 . . 108.4 ?
C2A C1A H22 . . 108.4 ?
O6M C6M C5M . . 110.2(3) ?
O6M C6M H16C . . 109.6 ?
C5M C6M H16C . . 109.6 ?
O6M C6M H16D . . 109.6 ?
C5M C6M H16D . . 109.6 ?
H16C C6M H16D . . 108.1 ?
O5G C1G O4F . . 109.4(2) ?
O5G C1G C2G . . 111.5(3) ?
O4F C1G C2G . . 108.5(3) ?
O5G C1G H36 . . 109.1 ?
O4F C1G H36 . . 109.1 ?
C2G C1G H36 . . 109.1 ?
O2G C2G C1G . . 109.6(3) ?
O2G C2G C3G . . 111.7(3) ?
C1G C2G C3G . . 109.4(3) ?
O2G C2G H37 . . 108.7 ?
C1G C2G H37 . . 108.7 ?
C3G C2G H37 . . 108.7 ?
O5F C5F C6F . . 109.6(3) ?
O5F C5F C4F . . 106.9(3) ?
C6F C5F C4F . . 115.4(3) ?
O5F C5F H43 . . 108.2 ?
C6F C5F H43 . . 108.2 ?
C4F C5F H43 . . 108.2 ?
O5N C5N C6N . . 105.5(3) ?
O5N C5N C4N . . 109.3(3) ?
C6N C5N C4N . . 111.9(3) ?
O5N C5N H123 . . 110.0 ?
C6N C5N H123 . . 110.0 ?
C4N C5N H123 . . 110.0 ?
O5A C5A C4A . . 107.8(3) ?
O5A C5A C6A1 . . 112.0(6) ?
C4A C5A C6A1 . . 117.7(6) ?
O5A C5A C6A2 . . 100.6(6) ?
C4A C5A C6A2 . . 107.4(6) ?
O5A C5A H26 . . 113.4 ?
C4A C5A H26 . . 113.4 ?
C6A2 C5A H26 . . 113.4 ?
O5A C5A H26A . . 106.2 ?
C4A C5A H26A . . 106.2 ?
C6A1 C5A H26A . . 106.2 ?
O6P C6P C5P . . 110.2(4) ?
O6P C6P H15C . . 109.6 ?
C5P C6P H15C . . 109.6 ?
O6P C6P H15D . . 109.6 ?
C5P C6P H15D . . 109.6 ?
H15C C6P H15D . . 108.1 ?
O4D C1E O5E . . 110.3(3) ?
O4D C1E C2E . . 109.6(3) ?
O5E C1E C2E . . 111.4(3) ?
O4D C1E H50 . . 108.5 ?
O5E C1E H50 . . 108.5 ?
C2E C1E H50 . . 108.5 ?
O3F C3F C4F . . 110.2(3) ?
O3F C3F C2F . . 109.8(3) ?
C4F C3F C2F . . 109.9(3) ?
O3F C3F H45 . . 109.0 ?
C4F C3F H45 . . 109.0 ?
C2F C3F H45 . . 109.0 ?
O4E C4E C3E . . 107.1(3) ?
O4E C4E C5E . . 107.9(3) ?
C3E C4E C5E . . 111.5(3) ?
O4E C4E H53 . . 110.1 ?
C3E C4E H53 . . 110.1 ?
C5E C4E H53 . . 110.1 ?
O3E C3E C4E . . 111.0(3) ?
O3E C3E C2E . . 108.4(3) ?
C4E C3E C2E . . 111.6(4) ?
O3E C3E H52 . . 108.6 ?
C4E C3E H52 . . 108.6 ?
C2E C3E H52 . . 108.6 ?
O2E C2E C3E . . 112.9(4) ?
O2E C2E C1E . . 107.5(3) ?
C3E C2E C1E . . 110.0(3) ?
O2E C2E H51 . . 108.8 ?
C3E C2E H51 . . 108.8 ?
C1E C2E H51 . . 108.8 ?
C6H O6H1 H69A . . 109.5 ?
C6H O6H2 H69B . . 109.5 ?
C6N O6N H160 . . 109.5 ?
O6H2 C6H C5H . . 112.3(5) ?
O6H1 C6H C5H . . 108.9(5) ?
O6H1 C6H H68A . . 109.9 ?
C5H C6H H68A . . 109.9 ?
O6H1 C6H H68B . . 109.9 ?
C5H C6H H68B . . 109.9 ?
H68A C6H H68B . . 108.3 ?
O6H2 C6H H68C . . 109.1 ?
C5H C6H H68C . . 109.1 ?
O6H2 C6H H68D . . 109.1 ?
C5H C6H H68D . . 109.1 ?
H68C C6H H68D . . 107.9 ?
O5E C5E C6E2 . . 101.9(7) ?
O5E C5E C4E . . 107.8(4) ?
C6E2 C5E C4E . . 106.7(7) ?
O5E C5E C6E1 . . 112.6(6) ?
C4E C5E C6E1 . . 119.9(7) ?
O2F C2F C3F . . 112.2(4) ?
O2F C2F C1F . . 109.1(3) ?
C3F C2F C1F . . 111.3(3) ?
O2F C2F H46 . . 108.0 ?
C3F C2F H46 . . 108.0 ?
C1F C2F H46 . . 108.0 ?
O6D C6D C5D . . 111.8(3) ?
O6D C6D H85A . . 109.3 ?
C5D C6D H85A . . 109.3 ?
O6D C6D H85B . . 109.3 ?
C5D C6D H85B . . 109.3 ?
H85A C6D H85B . . 107.9 ?
C6J O6J2 H96 . . 109.5 ?
O5J C5J C6J . . 116.8(4) ?
O5J C5J C4J . . 108.5(5) ?
C6J C5J C4J . . 119.0(4) ?
O5J C5J H90 . . 103.4 ?
C6J C5J H90 . . 103.4 ?
C4J C5J H90 . . 103.4 ?
O6N C6N C5N . . 114.0(4) ?
O6N C6N H15E . . 108.7 ?
C5N C6N H15E . . 108.7 ?
O6N C6N H15F . . 108.7 ?
C5N C6N H15F . . 108.7 ?
H15E C6N H15F . . 107.6 ?
O6A2 C6A2 C5A . . 116.4(10) ?
O6A2 C6A2 H74A . . 108.2 ?
C5A C6A2 H74A . . 108.2 ?
O6A2 C6A2 H74B . . 108.2 ?
C5A C6A2 H74B . . 108.2 ?
H74A C6A2 H74B . . 107.3 ?
C6A2 O6A2 H76B . . 109.5 ?
C6A1 O6A1 H76A . . 109.5 ?
O6A1 C6A1 C5A . . 115.2(9) ?
O6A1 C6A1 H74C . . 108.5 ?
C5A C6A1 H74C . . 108.5 ?
O6A1 C6A1 H74D . . 108.5 ?
C5A C6A1 H74D . . 108.5 ?
H74C C6A1 H74D . . 107.5 ?
O6J2 C6J C5J . . 91.1(6) ?
O6J1 C6J C5J . . 110.4(7) ?
O6J2 C6J H95A . . 113.4 ?
C5J C6J H95A . . 113.4 ?
O6J2 C6J H95B . . 113.4 ?
C5J C6J H95B . . 113.4 ?
H95A C6J H95B . . 110.7 ?
O6J1 C6J H95C . . 109.6 ?
C5J C6J H95C . . 109.6 ?
O6J1 C6J H95D . . 109.6 ?
C5J C6J H95D . . 109.6 ?
H95C C6J H95D . . 108.1 ?
C6E1 O6E1 H3A . . 109.5 ?
O6E1 C6E1 C5E . . 111.2(13) ?
O6E1 C6E1 H58A . . 109.4 ?
C5E C6E1 H58A . . 109.4 ?
O6E1 C6E1 H58B . . 109.4 ?
C5E C6E1 H58B . . 109.4 ?
H58A C6E1 H58B . . 108.0 ?
C6E2 O6E2 H3B . . 109.5 ?
O6E2 C6E2 C5E . . 107.0(10) ?
O6E2 C6E2 H58C . . 110.3 ?
C5E C6E2 H58C . . 110.3 ?
O6E2 C6E2 H58D . . 110.3 ?
C5E C6E2 H58D . . 110.3 ?
H58C C6E2 H58D . . 108.6 ?
H2WA O3W H2WB . . 104.6 ?
H3WA O5W H3WB . . 104.4 ?
H4WA O4W H4WB . . 104.7 ?
H5WA O6W H5WB . . 109.5 ?
H6WA O9W H6WB . . 104.4 ?
H7WA O7W H7WB . . 104.5 ?
H8WA O8W H8WB . . 132.5 ?
C6K1 O6K1 H1D . . 109.5 ?
O6K1 C6K1 C5K . . 110.9(16) ?
O6K1 C6K1 H6A . . 109.5 ?
C5K C6K1 H6A . . 109.5 ?
O6K1 C6K1 H6B . . 109.5 ?
C5K C6K1 H6B . . 109.5 ?
H6A C6K1 H6B . . 108.1 ?
H0AA O10W H0AB . . 104.4 ?
C6J O6J1 H96A . . 109.5 ?
C6K2 O6K2 H1E . . 109.5 ?
O6K2 C6K2 C5K . . 113.2(19) ?
O6K2 C6K2 H6AA . . 108.9 ?
C5K C6K2 H6AA . . 108.9 ?
O6K2 C6K2 H6AB . . 108.9 ?
C5K C6K2 H6AB . . 108.9 ?
H6AA C6K2 H6AB . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O2W . 1.882(6) ?
Li1 O1W . 1.908(6) ?
Li1 O2I . 1.921(6) ?
Li1 O3A . 1.977(6) ?
Li1 H17B . 2.3333 ?
Li2 O2J . 1.902(8) ?
Li2 O11W . 1.954(8) ?
Li2 O3E 1_566 1.973(8) ?
Li2 O3K . 1.979(7) ?
O4G C1H . 1.413(4) ?
O4G C4G . 1.445(4) ?
O4B C1C . 1.407(4) ?
O4B C4B . 1.429(4) ?
O4I C1P . 1.412(4) ?
O4I C4I . 1.435(4) ?
O5L C1L . 1.412(3) ?
O5L C5L . 1.428(4) ?
O4M C1L . 1.415(4) ?
O4M C4M . 1.437(4) ?
O5D C1D . 1.407(4) ?
O5D C5D . 1.439(4) ?
O4C C1D . 1.419(4) ?
O4C C4C . 1.436(4) ?
O4L C1K . 1.401(4) ?
O4L C4L . 1.447(3) ?
O2K C2K . 1.421(3) ?
O2K H171 . 0.8200 ?
O5B C1B . 1.420(3) ?
O5B C5B . 1.442(3) ?
O4P C1O . 1.409(4) ?
O4P C4P . 1.439(3) ?
O2P C2P . 1.430(4) ?
O2P H154 . 0.8200 ?
O3B C3B . 1.415(3) ?
O3B H79 . 0.8200 ?
O3C C3C . 1.419(3) ?
O3C H83 . 0.8200 ?
O5C C1C . 1.404(3) ?
O5C C5C . 1.448(4) ?
O4H C1A . 1.417(4) ?
O4H C4H . 1.439(4) ?
O4F C4F . 1.414(4) ?
O4F C1G . 1.428(4) ?
O4A C1B . 1.409(4) ?
O4A C4A . 1.439(4) ?
O3L C3L . 1.437(4) ?
O3L H170 . 0.8200 ?
O5O C1O . 1.408(3) ?
O5O C5O . 1.443(4) ?
O5K C1K . 1.417(3) ?
O5K C5K . 1.448(4) ?
O4J C1I . 1.420(4) ?
O4J C4J . 1.420(4) ?
O3A C3A . 1.442(4) ?
O3H C3H . 1.423(3) ?
O3H H70 . 0.8200 ?
O3O C3O . 1.437(3) ?
O3O H157 . 0.8200 ?
O2O C2O . 1.401(3) ?
O2O H158 . 0.8200 ?
O3G C3G . 1.425(3) ?
O3G H67 . 0.8200 ?
O4K C1J . 1.410(4) ?
O4K C4K . 1.437(4) ?
O5H C1H . 1.412(4) ?
O5H C5H . 1.442(4) ?
O3D C3D . 1.432(3) ?
O3D H88 . 0.8200 ?
O2D C2D . 1.420(4) ?
O2D H87 . 0.8200 ?
O5P C1P . 1.411(4) ?
O5P C5P . 1.447(4) ?
O4O C1N . 1.407(4) ?
O4O C4O . 1.436(4) ?
O3M C3M . 1.422(4) ?
O3M H165 . 0.8200 ?
O6G C6G . 1.426(4) ?
O6G H65 . 0.8200 ?
O5I C1I . 1.403(4) ?
O5I C5I . 1.430(4) ?
O3P C3P . 1.422(3) ?
O3P H153 . 0.8200 ?
O2B C2B . 1.429(3) ?
O2B H80 . 0.82(6) ?
O4N C4N . 1.415(4) ?
O4N C1M . 1.425(4) ?
O4D C1E . 1.405(4) ?
O4D C4D . 1.433(4) ?
O2L C2L . 1.413(4) ?
O2L H169 . 0.8200 ?
O5N C1N . 1.413(4) ?
O5N C5N . 1.442(4) ?
O5A C1A . 1.412(4) ?
O5A C5A . 1.433(4) ?
O2C C2C . 1.425(3) ?
O2C H84 . 0.8200 ?
O1W H18A . 0.8592 ?
O1W H18B . 0.8584 ?
O5M C1M . 1.397(4) ?
O5M C5M . 1.425(4) ?
O2H C2H . 1.424(4) ?
O2H H71 . 0.8200 ?
O5G C1G . 1.399(4) ?
O5G C5G . 1.438(4) ?
O6I C6I . 1.422(4) ?
O6I H148 . 0.8200 ?
O4E C1F . 1.404(4) ?
O4E C4E . 1.433(4) ?
O2I C2I . 1.419(4) ?
O2I H149 . 0.8200 ?
O3J C3J . 1.405(4) ?
O3J H176 . 0.8200 ?
O5F C1F . 1.406(5) ?
O5F C5F . 1.439(4) ?
O2A C2A . 1.421(4) ?
O2A H73 . 0.8200 ?
O2N C2N . 1.427(4) ?
O2N H162 . 0.8200 ?
O6L C6L . 1.412(5) ?
O6L H168 . 0.8200 ?
O6C C6C . 1.410(4) ?
O6C H82 . 0.8200 ?
O3K C3K . 1.439(4) ?
O3I C3I . 1.433(4) ?
O3I H150 . 0.8200 ?
O6F C6F . 1.422(5) ?
O6F H61 . 0.8200 ?
O2G C2G . 1.408(4) ?
O2G H66 . 0.8200 ?
O11W H18C . 0.8655 ?
O11W H18D . 0.8649 ?
O2W H17A . 0.8696 ?
O2W H17B . 0.8698 ?
O2J C2J . 1.410(4) ?
O2J H174 . 0.859(12) ?
O6O C6O . 1.419(5) ?
O6O H156 . 0.8200 ?
O6M C6M . 1.419(5) ?
O6M H164 . 0.8200 ?
O3N C3N . 1.428(4) ?
O3N H161 . 0.8200 ?
O2M C2M . 1.415(4) ?
O2M H166 . 0.8200 ?
O6B C6B . 1.420(4) ?
O6B H78 . 0.8200 ?
O3F C3F . 1.424(5) ?
O3F H63 . 0.8200 ?
O5J C1J . 1.414(4) ?
O5J C5J . 1.438(7) ?
O3E C3E . 1.434(5) ?
O3E H59 . 0.8200 ?
O5E C1E . 1.422(5) ?
O5E C5E . 1.447(5) ?
O2E C2E . 1.397(6) ?
O2E H57 . 0.8200 ?
O6D C6D . 1.402(7) ?
O6D H86 . 0.8200 ?
O2F C2F . 1.430(5) ?
O2F H62 . 0.8200 ?
O6P C6P . 1.424(7) ?
O6P H152 . 0.8200 ?
C3O C4O . 1.510(4) ?
C3O C2O . 1.514(4) ?
C3O H128 . 0.9800 ?
C2L C3L . 1.519(4) ?
C2L C1L . 1.524(4) ?
C2L H108 . 0.9800 ?
C1K C2K . 1.525(4) ?
C1K H98 . 0.9800 ?
C4B C5B . 1.525(4) ?
C4B C3B . 1.532(4) ?
C4B H18 . 0.9800 ?
C1L H109 . 0.9800 ?
C1B C2B . 1.545(4) ?
C1B H15 . 0.9800 ?
C5I C6I . 1.503(4) ?
C5I C4I . 1.532(4) ?
C5I H140 . 0.9800 ?
C1H C2H . 1.522(4) ?
C1H H29 . 0.9800 ?
C2K C3K . 1.520(4) ?
C2K H99 . 0.9800 ?
C3M C4M . 1.508(4) ?
C3M C2M . 1.531(5) ?
C3M H114 . 0.9800 ?
C4K C3K . 1.523(4) ?
C4K C5K . 1.530(4) ?
C4K H101 . 0.9800 ?
C4L C3L . 1.514(4) ?
C4L C5L . 1.528(4) ?
C4L H106 . 0.9800 ?
C4C C5C . 1.527(4) ?
C4C C3C . 1.535(4) ?
C4C H11 . 0.9800 ?
C1I C2I . 1.529(4) ?
C1I H144 . 0.9800 ?
C5L C6L . 1.523(4) ?
C5L H105 . 0.9800 ?
C3L H107 . 0.9800 ?
C1D C2D . 1.531(4) ?
C1D H1 . 0.9800 ?
C5B C6B . 1.520(4) ?
C5B H19 . 0.9800 ?
C4O C5O . 1.521(4) ?
C4O H129 . 0.9800 ?
C3B C2B . 1.501(4) ?
C3B H17 . 0.9800 ?
C3K H100 . 0.9800 ?
C4I C3I . 1.518(4) ?
C4I H141 . 0.9800 ?
C4H C5H . 1.520(4) ?
C4H C3H . 1.524(4) ?
C4H H32 . 0.9800 ?
C5O C6O . 1.516(4) ?
C5O H130 . 0.9800 ?
C4P C5P . 1.521(4) ?
C4P C3P . 1.521(4) ?
C4P H136 . 0.9800 ?
C5C C6C . 1.497(4) ?
C5C H12 . 0.9800 ?
C2D C3D . 1.528(4) ?
C2D H2 . 0.9800 ?
C1P C2P . 1.522(4) ?
C1P H133 . 0.9800 ?
C2P C3P . 1.513(4) ?
C2P H134 . 0.9800 ?
C4N C5N . 1.527(4) ?
C4N C3N . 1.528(4) ?
C4N H122 . 0.9800 ?
C3C C2C . 1.513(4) ?
C3C H10 . 0.9800 ?
C2C C1C . 1.540(4) ?
C2C H9 . 0.9800 ?
C3P H135 . 0.9800 ?
C4D C3D . 1.520(4) ?
C4D C5D . 1.524(4) ?
C4D H4 . 0.9800 ?
C3A C2A . 1.512(4) ?
C3A C4A . 1.519(4) ?
C3A H24 . 0.9800 ?
C2H C3H . 1.510(4) ?
C2H H30 . 0.9800 ?
C5P C6P . 1.513(4) ?
C5P H137 . 0.9800 ?
C3G C4G . 1.517(4) ?
C3G C2G . 1.527(4) ?
C3G H38 . 0.9800 ?
C4M C5M . 1.524(4) ?
C4M H115 . 0.9800 ?
C4G C5G . 1.523(4) ?
C4G H39 . 0.9800 ?
C6G C5G . 1.509(4) ?
C6G H64A . 0.9700 ?
C6G H64B . 0.9700 ?
C2O C1O . 1.539(4) ?
C2O H127 . 0.9800 ?
C1C H8 . 0.9800 ?
C3D H3 . 0.9800 ?
C3I C2I . 1.525(5) ?
C3I H142 . 0.9800 ?
C2M C1M . 1.521(5) ?
C2M H113 . 0.9800 ?
C1N C2N . 1.534(5) ?
C1N H119 . 0.9800 ?
C5M C6M . 1.513(4) ?
C5M H116 . 0.9800 ?
C6I H14A . 0.9700 ?
C6I H14B . 0.9700 ?
C2B H16 . 0.9800 ?
C1O H126 . 0.9800 ?
C3N C2N . 1.511(5) ?
C3N H121 . 0.9800 ?
C4J C3J . 1.511(4) ?
C4J C5J . 1.536(5) ?
C4J H91 . 0.9800 ?
C3J C2J . 1.525(5) ?
C3J H92 . 0.9800 ?
C4A C5A . 1.511(5) ?
C4A H25 . 0.9800 ?
C2N H120 . 0.9800 ?
C2J C1J . 1.524(5) ?
C2J H93 . 0.9800 ?
C4F C3F . 1.512(5) ?
C4F C5F . 1.533(5) ?
C4F H44 . 0.9800 ?
C2I H143 . 0.9800 ?
C5H C6H . 1.507(5) ?
C5H H33 . 0.9800 ?
C5G H40 . 0.9800 ?
C6B H77A . 0.9700 ?
C6B H77B . 0.9700 ?
C1J H94 . 0.9800 ?
C5D C6D . 1.508(5) ?
C5D H5 . 0.9800 ?
C6L H16A . 0.9700 ?
C6L H16B . 0.9700 ?
C1F C2F . 1.530(6) ?
C1F H47 . 0.9800 ?
C5K C6K1 . 1.51(2) ?
C5K C6K2 . 1.54(3) ?
C5K H102 . 0.9800 ?
C6F C5F . 1.507(5) ?
C6F H60A . 0.9700 ?
C6F H60B . 0.9700 ?
C6C H81A . 0.9700 ?
C6C H81B . 0.9700 ?
C3H H31 . 0.9800 ?
C6O H15A . 0.9700 ?
C6O H15B . 0.9700 ?
C1M H112 . 0.9800 ?
C2A C1A . 1.535(4) ?
C2A H23 . 0.9800 ?
C1A H22 . 0.9800 ?
C6M H16C . 0.9700 ?
C6M H16D . 0.9700 ?
C1G C2G . 1.517(4) ?
C1G H36 . 0.9800 ?
C2G H37 . 0.9800 ?
C5F H43 . 0.9800 ?
C5N C6N . 1.523(5) ?
C5N H123 . 0.9800 ?
C5A C6A1 . 1.519(14) ?
C5A C6A2 . 1.581(15) ?
C5A H26 . 0.9800 ?
C5A H26A . 0.9800 ?
C6P H15C . 0.9700 ?
C6P H15D . 0.9700 ?
C1E C2E . 1.539(6) ?
C1E H50 . 0.9800 ?
C3F C2F . 1.525(5) ?
C3F H45 . 0.9800 ?
C4E C3E . 1.512(6) ?
C4E C5E . 1.521(6) ?
C4E H53 . 0.9800 ?
C3E C2E . 1.515(5) ?
C3E H52 . 0.9800 ?
C2E H51 . 0.9800 ?
O6H1 C6H . 1.484(11) ?
O6H1 H69A . 0.8200 ?
O6H2 C6H . 1.382(10) ?
O6H2 H69B . 0.8200 ?
O6N C6N . 1.380(6) ?
O6N H160 . 0.8200 ?
C6H H68A . 0.9700 ?
C6H H68B . 0.9700 ?
C6H H68C . 0.9700 ?
C6H H68D . 0.9700 ?
C5E C6E2 . 1.478(14) ?
C5E C6E1 . 1.553(15) ?
C2F H46 . 0.9800 ?
C6D H85A . 0.9700 ?
C6D H85B . 0.9700 ?
O6J2 C6J . 1.370(7) ?
O6J2 H96 . 0.8200 ?
C5J C6J . 1.534(7) ?
C5J H90 . 0.9800 ?
C6N H15E . 0.9700 ?
C6N H15F . 0.9700 ?
C6A2 O6A2 . 1.498(17) ?
C6A2 H74A . 0.9700 ?
C6A2 H74B . 0.9700 ?
O6A2 H76B . 1.19(18) ?
O6A1 C6A1 . 1.382(14) ?
O6A1 H76A . 0.8200 ?
C6A1 H74C . 0.9700 ?
C6A1 H74D . 0.9700 ?
C6J O6J1 . 1.465(8) ?
C6J H95A . 0.9700 ?
C6J H95B . 0.9700 ?
C6J H95C . 0.9700 ?
C6J H95D . 0.9700 ?
O6E1 C6E1 . 1.343(17) ?
O6E1 H3A . 0.8200 ?
C6E1 H58A . 0.9700 ?
C6E1 H58B . 0.9700 ?
O6E2 C6E2 . 1.462(15) ?
O6E2 H3B . 0.8200 ?
C6E2 H58C . 0.9700 ?
C6E2 H58D . 0.9700 ?
O3W H2WA . 0.8510 ?
O3W H2WB . 0.8500 ?
O5W H3WA . 0.8509 ?
O5W H3WB . 0.8493 ?
O4W H4WA . 0.8485 ?
O4W H4WB . 0.8501 ?
O6W H5WA . 0.8485 ?
O6W H5WB . 0.8513 ?
O9W H6WA . 0.8516 ?
O9W H6WB . 0.8492 ?
O7W H7WA . 0.8500 ?
O7W H7WB . 0.8500 ?
O8W H8WA . 0.8304 ?
O8W H8WB . 0.8507 ?
O6K1 C6K1 . 1.416(8) ?
O6K1 H1D . 0.8200 ?
C6K1 H6A . 0.9700 ?
C6K1 H6B . 0.9700 ?
O10W H0AA . 0.8505 ?
O10W H0AB . 0.8498 ?
O6J1 H96A . 0.8200 ?
O6K2 C6K2 . 1.414(9) ?
O6K2 H1E . 0.8200 ?
C6K2 H6AA . 0.9700 ?
C6K2 H6AB . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2K H171 O3B 1_565 0.82 1.89 2.688(3) 164.7 yes
O2P H154 O4I . 0.82 2.35 2.757(3) 111.7 no
O2P H154 O3I . 0.82 2.07 2.799(4) 147.6 yes
O3B H79 O2C . 0.82 2.20 2.698(3) 119.2 yes
O3C H83 O3P 1_544 0.82 1.99 2.774(3) 160.8 yes
O3L H170 O2K . 0.82 2.04 2.788(3) 151.7 yes
O3H H70 O2A . 0.82 2.07 2.533(3) 115.7 yes
O3O H157 O4O . 0.82 2.46 2.847(3) 110.4 no
O3O H157 O2N . 0.82 2.11 2.915(3) 168.1 yes
O2O H158 O3B 1_566 0.82 1.64 2.450(3) 167.3 yes
O3G H67 O2P 1_554 0.82 2.00 2.714(3) 145.8 yes
O3D H88 O2E . 0.82 2.15 2.702(4) 124.6 yes
O2D H87 O4C . 0.82 2.36 2.781(3) 112.8 no
O2D H87 O3C . 0.82 2.05 2.819(3) 156.0 yes
O3M H165 O3G 1_566 0.82 2.04 2.820(3) 159.5 yes
O6G H65 O6M 1_444 0.82 1.87 2.636(4) 154.4 yes
O3P H153 O4P . 0.82 2.47 2.868(3) 111.1 no
O3P H153 O2O . 0.82 1.82 2.611(3) 162.5 yes
O2B H80 O3O 1_544 0.82 1.98 2.772(3) 160.8 yes
O2L H169 O4M . 0.82 2.35 2.774(3) 112.8 no
O2L H169 O3M . 0.82 2.15 2.888(4) 149.2 yes
O2C H84 O3W 1_545 0.82 2.42 3.116(4) 144.0 yes
O1W H18B O2G 1_556 0.86 1.93 2.781(4) 168.9 yes
O2H H71 O3H . 0.82 2.38 2.813(3) 113.4 yes
O2H H71 O2M 1_544 0.82 2.61 3.072(3) 117.5 no
O6I H148 O6C 1_666 0.82 1.95 2.735(4) 161.3 yes
O2I H149 O4J . 0.82 2.43 2.818(3) 110.2 yes
O2I H149 O3J . 0.82 1.92 2.689(4) 156.3 yes
O3J H176 O2E 1_566 0.82 1.78 2.570(4) 161.2 yes
O2A H73 O3J . 0.82 1.64 2.448(3) 166.8 yes
O2N H162 O2A 1_566 0.82 1.96 2.768(3) 170.1 yes
O6L H168 O7W 1_665 0.82 1.98 2.771(4) 161.4 yes
O6C H82 O5C . 0.82 2.43 2.818(3) 110.2 no
O6C H82 O17W 1_545 0.82 2.18 2.838(6) 137.1 yes
O3I H150 O3D 1_566 0.82 2.03 2.817(3) 159.9 yes
O6F H61 O5B 1_554 0.82 1.93 2.674(3) 151.2 yes
O2G H66 O3F . 0.82 2.17 2.883(5) 146.1 yes
O11W H18C O2C 1_565 0.87 1.96 2.753(4) 151.1 yes
O11W H18D O16W . 0.86 2.35 2.793(9) 112.3 yes
O2W H17A O8W . 0.87 2.03 2.723(4) 135.4 yes
O2W H17B O10W . 0.87 2.53 3.306(9) 148.8 yes
O2J H174 O3H . 0.859(12) 1.853(14) 2.677(3) 160(2) yes
O2M H166 O3N . 0.82 2.10 2.852(4) 152.5 yes
O6B H78 O9W 1_445 0.82 1.93 2.732(4) 164.4 yes
O3E H59 O2F . 0.82 2.04 2.705(4) 137.3 yes
O2E H57 O3J 1_544 0.82 1.77 2.570(4) 162.9 yes
O6D H86 O5D . 0.82 2.38 2.789(4) 112.0 yes
O6D H86 O5W 1_444 0.82 2.15 2.767(5) 131.9 yes
O6P H152 O6B 1_666 0.82 1.89 2.710(4) 178.8 yes
C1L H109 O6I 1_565 0.98 2.60 3.554(4) 164.9 no
C1H H29 O3C 1_565 0.98 2.52 3.432(4) 155.5 no
C4K H101 O3W . 0.98 2.61 3.409(4) 138.3 no
C3L H107 O3F 1_566 0.98 2.64 3.515(4) 149.1 no
C1D H1 O6G 1_545 0.98 2.53 3.474(4) 160.7 no
C3K H100 O2F 1_566 0.98 2.59 3.419(5) 141.8 no
C1P H133 O3M 1_545 0.98 2.55 3.450(4) 152.1 no
C3A H24 O2N 1_544 0.98 2.63 3.295(4) 125.0 no
C4G H39 O2D 1_565 0.98 2.60 3.423(4) 141.4 no
C1N H119 O6W 1_566 0.98 2.47 3.420(4) 162.1 no
C6I H14B O5P . 0.97 2.52 3.349(4) 143.8 no
C2J H93 O3H . 0.98 2.62 3.144(4) 113.7 no
C2I H143 O2L 1_545 0.98 2.29 3.239(4) 161.7 no
C1J H94 O18W . 0.98 2.53 3.507(6) 171.6 no
C6C H81B O5D . 0.97 2.61 3.336(4) 131.5 no
C6O H15B O5N . 0.97 2.62 3.437(4) 142.3 no
C6M H16D O5L . 0.97 2.53 3.320(4) 138.6 no
C2G H37 O2D 1_565 0.98 2.41 3.300(4) 150.7 no
O6H1 H69A O17W . 0.82 2.49 3.229(14) 149.8 yes
O6H2 H69B O6N 1_444 0.82 2.32 2.969(9) 136.7 yes
O6N H160 O14W 1_566 0.82 1.97 2.714(10) 151.1 yes
C2F H46 O2K 1_544 0.98 2.62 3.493(4) 148.3 no
C6N H15E O5M . 0.97 2.56 3.389(6) 143.3 no
C6N H15F O12W 1_566 0.97 2.59 3.544(15) 169.0 no
C6A2^a H74A^a O6N 1_444 0.97 2.65 3.439(16) 139.1 no
O6A2 H76B O14W 1_455 1.19 2.11 3.276(14) 165.6 yes
O6A1 H76A O6N 1_444 0.82 1.94 2.755(7) 169.6 yes
C6J H95D O5I . 0.97 2.53 3.424(7) 153.6 no
C6K1^a H6A^a O5J . 0.97 2.47 3.36(2) 152.6 no
O6J1^b H96A^b O5J . 0.82 2.29 2.706(11) 111.9 no
C6K2^b H6AA^b O5J . 0.97 2.61 3.47(3) 147.1 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4L O4L C1K O5K . . . . 106.5(3) ?
C4L O4L C1K C2K . . . . -132.8(2) ?
C5K O5K C1K O4L . . . . 58.3(3) ?
C5K O5K C1K C2K . . . . -62.0(3) ?
C1C O4B C4B C5B . . . . -108.3(3) ?
C1C O4B C4B C3B . . . . 131.4(2) ?
C5L O5L C1L O4M . . . . 64.4(3) ?
C5L O5L C1L C2L . . . . -57.0(3) ?
C4M O4M C1L O5L . . . . 106.0(3) ?
C4M O4M C1L C2L . . . . -131.2(2) ?
O2L C2L C1L O5L . . . . 178.5(2) ?
C3L C2L C1L O5L . . . . 52.6(3) ?
O2L C2L C1L O4M . . . . 55.4(3) ?
C3L C2L C1L O4M . . . . -70.5(3) ?
C4A O4A C1B O5B . . . . 107.7(3) ?
C4A O4A C1B C2B . . . . -131.4(2) ?
C5B O5B C1B O4A . . . . 59.8(3) ?
C5B O5B C1B C2B . . . . -61.0(3) ?
C1I O5I C5I C6I . . . . 179.8(3) ?
C1I O5I C5I C4I . . . . 56.9(3) ?
C5H O5H C1H O4G . . . . 61.7(3) ?
C5H O5H C1H C2H . . . . -58.7(3) ?
C4G O4G C1H O5H . . . . 108.7(3) ?
C4G O4G C1H C2H . . . . -129.6(3) ?
O4L C1K C2K O2K . . . . 58.0(3) ?
O5K C1K C2K O2K . . . . 179.9(2) ?
O4L C1K C2K C3K . . . . -66.6(3) ?
O5K C1K C2K C3K . . . . 55.3(3) ?
C1J O4K C4K C3K . . . . 131.4(3) ?
C1J O4K C4K C5K . . . . -107.8(3) ?
C1K O4L C4L C3L . . . . 109.2(3) ?
C1K O4L C4L C5L . . . . -130.7(3) ?
C1D O4C C4C C5C . . . . -105.4(3) ?
C1D O4C C4C C3C . . . . 133.2(2) ?
C5I O5I C1I O4J . . . . 63.7(3) ?
C5I O5I C1I C2I . . . . -57.5(3) ?
C4J O4J C1I O5I . . . . 117.1(3) ?
C4J O4J C1I C2I . . . . -120.6(3) ?
C1L O5L C5L C6L . . . . -179.0(3) ?
C1L O5L C5L C4L . . . . 58.2(3) ?
O4L C4L C5L O5L . . . . -173.3(2) ?
C3L C4L C5L O5L . . . . -55.2(3) ?
O4L C4L C5L C6L . . . . 69.1(3) ?
C3L C4L C5L C6L . . . . -172.8(3) ?
O4L C4L C3L O3L . . . . -68.1(3) ?
C5L C4L C3L O3L . . . . 173.3(2) ?
O4L C4L C3L C2L . . . . 172.1(2) ?
C5L C4L C3L C2L . . . . 53.5(3) ?
O2L C2L C3L O3L . . . . 61.8(3) ?
C1L C2L C3L O3L . . . . -172.9(2) ?
O2L C2L C3L C4L . . . . -177.2(3) ?
C1L C2L C3L C4L . . . . -52.0(3) ?
C5D O5D C1D O4C . . . . 66.1(3) ?
C5D O5D C1D C2D . . . . -54.7(3) ?
C4C O4C C1D O5D . . . . 113.9(3) ?
C4C O4C C1D C2D . . . . -123.7(3) ?
C1B O5B C5B C6B . . . . -177.1(3) ?
C1B O5B C5B C4B . . . . 61.3(3) ?
O4B C4B C5B O5B . . . . -169.8(2) ?
C3B C4B C5B O5B . . . . -54.0(3) ?
O4B C4B C5B C6B . . . . 72.0(3) ?
C3B C4B C5B C6B . . . . -172.1(3) ?
C1N O4O C4O C3O . . . . 128.6(3) ?
C1N O4O C4O C5O . . . . -110.7(3) ?
O3O C3O C4O O4O . . . . -66.9(3) ?
C2O C3O C4O O4O . . . . 174.0(2) ?
O3O C3O C4O C5O . . . . 173.1(2) ?
C2O C3O C4O C5O . . . . 53.9(3) ?
O4B C4B C3B O3B . . . . -69.4(3) ?
C5B C4B C3B O3B . . . . 172.9(2) ?
O4B C4B C3B C2B . . . . 167.2(2) ?
C5B C4B C3B C2B . . . . 49.5(3) ?
Li2 O3K C3K C2K . . . . -162.5(3) ?
Li2 O3K C3K C4K . . . . 75.9(4) ?
O2K C2K C3K O3K . . . . 64.4(3) ?
C1K C2K C3K O3K . . . . -172.7(2) ?
O2K C2K C3K C4K . . . . -174.0(2) ?
C1K C2K C3K C4K . . . . -51.0(3) ?
O4K C4K C3K O3K . . . . -67.9(3) ?
C5K C4K C3K O3K . . . . 171.8(3) ?
O4K C4K C3K C2K . . . . 171.6(2) ?
C5K C4K C3K C2K . . . . 51.3(4) ?
C1P O4I C4I C3I . . . . 131.3(3) ?
C1P O4I C4I C5I . . . . -108.9(3) ?
O5I C5I C4I O4I . . . . -172.8(2) ?
C6I C5I C4I O4I . . . . 68.5(3) ?
O5I C5I C4I C3I . . . . -55.3(3) ?
C6I C5I C4I C3I . . . . -174.0(3) ?
C1A O4H C4H C5H . . . . -118.0(3) ?
C1A O4H C4H C3H . . . . 121.3(3) ?
C1O O5O C5O C6O . . . . -179.2(3) ?
C1O O5O C5O C4O . . . . 57.5(3) ?
O4O C4O C5O O5O . . . . -172.1(2) ?
C3O C4O C5O O5O . . . . -54.7(3) ?
O4O C4O C5O C6O . . . . 70.1(3) ?
C3O C4O C5O C6O . . . . -172.4(3) ?
C1O O4P C4P C5P . . . . -128.9(3) ?
C1O O4P C4P C3P . . . . 110.7(3) ?
C1C O5C C5C C6C . . . . -175.8(2) ?
C1C O5C C5C C4C . . . . 61.2(3) ?
O4C C4C C5C O5C . . . . -177.6(2) ?
C3C C4C C5C O5C . . . . -57.7(3) ?
O4C C4C C5C C6C . . . . 64.3(3) ?
C3C C4C C5C C6C . . . . -175.8(3) ?
O5D C1D C2D O2D . . . . 176.0(2) ?
O4C C1D C2D O2D . . . . 53.2(3) ?
O5D C1D C2D C3D . . . . 50.7(3) ?
O4C C1D C2D C3D . . . . -72.0(3) ?
C5P O5P C1P O4I . . . . 60.8(3) ?
C5P O5P C1P C2P . . . . -59.5(4) ?
C4I O4I C1P O5P . . . . 110.9(3) ?
C4I O4I C1P C2P . . . . -127.0(2) ?
O5P C1P C2P O2P . . . . 175.7(2) ?
O4I C1P C2P O2P . . . . 54.0(3) ?
O5P C1P C2P C3P . . . . 52.0(3) ?
O4I C1P C2P C3P . . . . -69.7(3) ?
C1M O4N C4N C5N . . . . -98.6(3) ?
C1M O4N C4N C3N . . . . 139.2(3) ?
O4C C4C C3C O3C . . . . -62.2(3) ?
C5C C4C C3C O3C . . . . 176.5(2) ?
O4C C4C C3C C2C . . . . 177.2(2) ?
C5C C4C C3C C2C . . . . 55.9(3) ?
O3C C3C C2C O2C . . . . 64.6(3) ?
C4C C3C C2C O2C . . . . -177.3(2) ?
O3C C3C C2C C1C . . . . -172.4(2) ?
C4C C3C C2C C1C . . . . -54.3(3) ?
O2P C2P C3P O3P . . . . 64.1(3) ?
C1P C2P C3P O3P . . . . -172.0(2) ?
O2P C2P C3P C4P . . . . -174.1(3) ?
C1P C2P C3P C4P . . . . -50.2(3) ?
O4P C4P C3P O3P . . . . -64.6(3) ?
C5P C4P C3P O3P . . . . 175.2(3) ?
O4P C4P C3P C2P . . . . 174.9(2) ?
C5P C4P C3P C2P . . . . 54.7(3) ?
C1E O4D C4D C3D . . . . 120.8(3) ?
C1E O4D C4D C5D . . . . -119.8(3) ?
Li1 O3A C3A C2A . . . . 56.9(3) ?
Li1 O3A C3A C4A . . . . -65.8(3) ?
O5H C1H C2H O2H . . . . -176.7(2) ?
O4G C1H C2H O2H . . . . 60.8(3) ?
O5H C1H C2H C3H . . . . 58.5(3) ?
O4G C1H C2H C3H . . . . -64.0(3) ?
C1P O5P C5P C6P . . . . -175.3(3) ?
C1P O5P C5P C4P . . . . 63.1(4) ?
O4P C4P C5P O5P . . . . -178.7(2) ?
C3P C4P C5P O5P . . . . -59.6(3) ?
O4P C4P C5P C6P . . . . 63.3(4) ?
C3P C4P C5P C6P . . . . -177.6(3) ?
C1L O4M C4M C3M . . . . 127.9(3) ?
C1L O4M C4M C5M . . . . -111.2(3) ?
O3M C3M C4M O4M . . . . -60.9(3) ?
C2M C3M C4M O4M . . . . 179.4(2) ?
O3M C3M C4M C5M . . . . 177.2(3) ?
C2M C3M C4M C5M . . . . 57.5(3) ?
C1H O4G C4G C3G . . . . 123.3(3) ?
C1H O4G C4G C5G . . . . -117.8(3) ?
O3G C3G C4G O4G . . . . -61.2(3) ?
C2G C3G C4G O4G . . . . 173.6(2) ?
O3G C3G C4G C5G . . . . -179.5(2) ?
C2G C3G C4G C5G . . . . 55.3(3) ?
O3O C3O C2O O2O . . . . 63.5(3) ?
C4O C3O C2O O2O . . . . -175.3(2) ?
O3O C3O C2O C1O . . . . -173.5(2) ?
C4O C3O C2O C1O . . . . -52.3(3) ?
C5C O5C C1C O4B . . . . 58.4(3) ?
C5C O5C C1C C2C . . . . -60.9(3) ?
C4B O4B C1C O5C . . . . 127.3(2) ?
C4B O4B C1C C2C . . . . -112.3(3) ?
O2C C2C C1C O5C . . . . -178.1(2) ?
C3C C2C C1C O5C . . . . 57.0(3) ?
O2C C2C C1C O4B . . . . 62.1(3) ?
C3C C2C C1C O4B . . . . -62.9(3) ?
O4D C4D C3D O3D . . . . -62.8(3) ?
C5D C4D C3D O3D . . . . 177.3(2) ?
O4D C4D C3D C2D . . . . 178.0(2) ?
C5D C4D C3D C2D . . . . 58.2(3) ?
O2D C2D C3D O3D . . . . 60.3(3) ?
C1D C2D C3D O3D . . . . -173.9(2) ?
O2D C2D C3D C4D . . . . -179.5(2) ?
C1D C2D C3D C4D . . . . -53.7(3) ?
O4I C4I C3I O3I . . . . -64.2(3) ?
C5I C4I C3I O3I . . . . 176.4(3) ?
O4I C4I C3I C2I . . . . 175.6(2) ?
C5I C4I C3I C2I . . . . 56.2(3) ?
O3M C3M C2M O2M . . . . 61.4(3) ?
C4M C3M C2M O2M . . . . 179.1(2) ?
O3M C3M C2M C1M . . . . -173.0(2) ?
C4M C3M C2M C1M . . . . -55.3(3) ?
C4O O4O C1N O5N . . . . 107.5(3) ?
C4O O4O C1N C2N . . . . -131.6(3) ?
C5N O5N C1N O4O . . . . 57.0(3) ?
C5N O5N C1N C2N . . . . -62.9(3) ?
C1M O5M C5M C6M . . . . 174.1(3) ?
C1M O5M C5M C4M . . . . 55.2(4) ?
O4M C4M C5M O5M . . . . -177.8(2) ?
C3M C4M C5M O5M . . . . -57.1(3) ?
O4M C4M C5M C6M . . . . 68.8(3) ?
C3M C4M C5M C6M . . . . -170.5(3) ?
O5I C5I C6I O6I . . . . -57.5(3) ?
C4I C5I C6I O6I . . . . 63.4(3) ?
O3B C3B C2B O2B . . . . 64.2(3) ?
C4B C3B C2B O2B . . . . -172.7(2) ?
O3B C3B C2B C1B . . . . -172.1(2) ?
C4B C3B C2B C1B . . . . -49.1(3) ?
O4A C1B C2B O2B . . . . 57.8(3) ?
O5B C1B C2B O2B . . . . 179.2(2) ?
O4A C1B C2B C3B . . . . -67.0(3) ?
O5B C1B C2B C3B . . . . 54.3(3) ?
C5O O5O C1O O4P . . . . 65.8(3) ?
C5O O5O C1O C2O . . . . -57.1(3) ?
C4P O4P C1O O5O . . . . 108.7(3) ?
C4P O4P C1O C2O . . . . -127.3(2) ?
O2O C2O C1O O5O . . . . 178.2(2) ?
C3O C2O C1O O5O . . . . 53.4(3) ?
O2O C2O C1O O4P . . . . 54.1(3) ?
C3O C2O C1O O4P . . . . -70.8(3) ?
O4N C4N C3N O3N . . . . -58.9(3) ?
C5N C4N C3N O3N . . . . 178.9(3) ?
O4N C4N C3N C2N . . . . 175.1(2) ?
C5N C4N C3N C2N . . . . 52.9(4) ?
C1I O4J C4J C3J . . . . 127.9(3) ?
C1I O4J C4J C5J . . . . -112.4(4) ?
O4J C4J C3J O3J . . . . -58.8(3) ?
C5J C4J C3J O3J . . . . -178.8(4) ?
O4J C4J C3J C2J . . . . 178.3(3) ?
C5J C4J C3J C2J . . . . 58.3(5) ?
C1B O4A C4A C5A . . . . -136.4(3) ?
C1B O4A C4A C3A . . . . 103.8(3) ?
O3A C3A C4A O4A . . . . -67.0(3) ?
C2A C3A C4A O4A . . . . 173.2(3) ?
O3A C3A C4A C5A . . . . 172.7(3) ?
C2A C3A C4A C5A . . . . 52.9(4) ?
O3N C3N C2N O2N . . . . 62.0(4) ?
C4N C3N C2N O2N . . . . -175.3(3) ?
O3N C3N C2N C1N . . . . -176.7(3) ?
C4N C3N C2N C1N . . . . -53.9(3) ?
O4O C1N C2N O2N . . . . 59.1(3) ?
O5N C1N C2N O2N . . . . -178.6(3) ?
O4O C1N C2N C3N . . . . -63.7(3) ?
O5N C1N C2N C3N . . . . 58.6(3) ?
Li2 O2J C2J C1J . . . . -78.2(5) ?
Li2 O2J C2J C3J . . . . 47.2(5) ?
O3J C3J C2J O2J . . . . 58.3(3) ?
C4J C3J C2J O2J . . . . 179.6(3) ?
O3J C3J C2J C1J . . . . -177.9(3) ?
C4J C3J C2J C1J . . . . -56.6(3) ?
C1G O4F C4F C3F . . . . 139.4(3) ?
C1G O4F C4F C5F . . . . -100.9(3) ?
Li1 O2I C2I C3I . . . . -101.9(3) ?
Li1 O2I C2I C1I . . . . 134.9(3) ?
O3I C3I C2I O2I . . . . 61.3(3) ?
C4I C3I C2I O2I . . . . -179.9(2) ?
O3I C3I C2I C1I . . . . -174.8(3) ?
C4I C3I C2I C1I . . . . -56.0(3) ?
O5I C1I C2I O2I . . . . -179.5(3) ?
O4J C1I C2I O2I . . . . 58.3(3) ?
O5I C1I C2I C3I . . . . 56.0(3) ?
O4J C1I C2I C3I . . . . -66.2(3) ?
C1H O5H C5H C6H . . . . -179.1(3) ?
C1H O5H C5H C4H . . . . 58.1(4) ?
O4H C4H C5H O5H . . . . -177.4(2) ?
C3H C4H C5H O5H . . . . -57.7(3) ?
O4H C4H C5H C6H . . . . 63.1(4) ?
C3H C4H C5H C6H . . . . -177.2(3) ?
C1G O5G C5G C6G . . . . -176.8(2) ?
C1G O5G C5G C4G . . . . 60.2(3) ?
O6G C6G C5G O5G . . . . -61.0(3) ?
O6G C6G C5G C4G . . . . 59.6(4) ?
O4G C4G C5G O5G . . . . -173.9(2) ?
C3G C4G C5G O5G . . . . -57.1(3) ?
O4G C4G C5G C6G . . . . 67.5(3) ?
C3G C4G C5G C6G . . . . -175.7(3) ?
O5B C5B C6B O6B . . . . 72.3(4) ?
C4B C5B C6B O6B . . . . -167.9(3) ?
C4K O4K C1J O5J . . . . 113.7(3) ?
C4K O4K C1J C2J . . . . -126.2(3) ?
C5J O5J C1J O4K . . . . 62.6(5) ?
C5J O5J C1J C2J . . . . -57.8(5) ?
O2J C2J C1J O4K . . . . 59.8(4) ?
C3J C2J C1J O4K . . . . -65.9(3) ?
O2J C2J C1J O5J . . . . -179.2(3) ?
C3J C2J C1J O5J . . . . 55.2(4) ?
C1D O5D C5D C6D . . . . -179.3(3) ?
C1D O5D C5D C4D . . . . 59.2(3) ?
O4D C4D C5D O5D . . . . -177.8(2) ?
C3D C4D C5D O5D . . . . -59.2(3) ?
O4D C4D C5D C6D . . . . 65.3(4) ?
C3D C4D C5D C6D . . . . -176.2(3) ?
O5L C5L C6L O6L . . . . -57.6(3) ?
C4L C5L C6L O6L . . . . 62.7(3) ?
C4E O4E C1F O5F . . . . 106.0(4) ?
C4E O4E C1F C2F . . . . -131.7(3) ?
C5F O5F C1F O4E . . . . 60.7(4) ?
C5F O5F C1F C2F . . . . -59.9(4) ?
C1K O5K C5K C6K1 . . . . -170.9(8) ?
C1K O5K C5K C4K . . . . 62.3(3) ?
C1K O5K C5K C6K2 . . . . 176.2(9) ?
O4K C4K C5K O5K . . . . -173.6(3) ?
C3K C4K C5K O5K . . . . -55.4(4) ?
O4K C4K C5K C6K1 . . . . 62.6(12) ?
C3K C4K C5K C6K1 . . . . -179.2(12) ?
O4K C4K C5K C6K2 . . . . 78.4(13) ?
C3K C4K C5K C6K2 . . . . -163.4(13) ?
O5C C5C C6C O6C . . . . -65.7(3) ?
C4C C5C C6C O6C . . . . 53.7(4) ?
O2H C2H C3H O3H . . . . 55.3(3) ?
C1H C2H C3H O3H . . . . 179.8(2) ?
O2H C2H C3H C4H . . . . 176.5(3) ?
C1H C2H C3H C4H . . . . -59.0(3) ?
O4H C4H C3H O3H . . . . -58.8(3) ?
C5H C4H C3H O3H . . . . 179.8(2) ?
O4H C4H C3H C2H . . . . -179.0(2) ?
C5H C4H C3H C2H . . . . 59.6(3) ?
O5O C5O C6O O6O . . . . -57.4(3) ?
C4O C5O C6O O6O . . . . 63.1(4) ?
C5M O5M C1M O4N . . . . 69.0(4) ?
C5M O5M C1M C2M . . . . -52.2(4) ?
C4N O4N C1M O5M . . . . 119.9(3) ?
C4N O4N C1M C2M . . . . -117.2(3) ?
O2M C2M C1M O5M . . . . 177.9(3) ?
C3M C2M C1M O5M . . . . 51.7(3) ?
O2M C2M C1M O4N . . . . 55.6(3) ?
C3M C2M C1M O4N . . . . -70.6(3) ?
O3A C3A C2A O2A . . . . 68.4(3) ?
C4A C3A C2A O2A . . . . -170.1(3) ?
O3A C3A C2A C1A . . . . -168.0(2) ?
C4A C3A C2A C1A . . . . -46.4(4) ?
C5A O5A C1A O4H . . . . 63.9(3) ?
C5A O5A C1A C2A . . . . -58.6(4) ?
C4H O4H C1A O5A . . . . 116.7(3) ?
C4H O4H C1A C2A . . . . -120.1(3) ?
O2A C2A C1A O5A . . . . 170.1(3) ?
C3A C2A C1A O5A . . . . 47.8(4) ?
O2A C2A C1A O4H . . . . 47.5(3) ?
C3A C2A C1A O4H . . . . -74.8(3) ?
O5M C5M C6M O6M . . . . -58.8(4) ?
C4M C5M C6M O6M . . . . 59.8(4) ?
C5G O5G C1G O4F . . . . 59.3(3) ?
C5G O5G C1G C2G . . . . -60.7(3) ?
C4F O4F C1G O5G . . . . 122.8(3) ?
C4F O4F C1G C2G . . . . -115.4(3) ?
O5G C1G C2G O2G . . . . 179.8(3) ?
O4F C1G C2G O2G . . . . 59.2(4) ?
O5G C1G C2G C3G . . . . 57.0(3) ?
O4F C1G C2G C3G . . . . -63.6(3) ?
O3G C3G C2G O2G . . . . 58.7(4) ?
C4G C3G C2G O2G . . . . -176.0(3) ?
O3G C3G C2G C1G . . . . -179.7(3) ?
C4G C3G C2G C1G . . . . -54.4(3) ?
C1F O5F C5F C6F . . . . -169.9(3) ?
C1F O5F C5F C4F . . . . 64.3(3) ?
O6F C6F C5F O5F . . . . -69.2(3) ?
O6F C6F C5F C4F . . . . 51.5(4) ?
O4F C4F C5F O5F . . . . -178.5(3) ?
C3F C4F C5F O5F . . . . -61.2(4) ?
O4F C4F C5F C6F . . . . 59.2(4) ?
C3F C4F C5F C6F . . . . 176.6(3) ?
C1N O5N C5N C6N . . . . -178.9(3) ?
C1N O5N C5N C4N . . . . 60.6(3) ?
O4N C4N C5N O5N . . . . -174.2(2) ?
C3N C4N C5N O5N . . . . -54.5(4) ?
O4N C4N C5N C6N . . . . 69.3(4) ?
C3N C4N C5N C6N . . . . -171.0(4) ?
C1A O5A C5A C4A . . . . 64.4(4) ?
C1A O5A C5A C6A1 . . . . -164.7(6) ?
C1A O5A C5A C6A2 . . . . 176.6(6) ?
O4A C4A C5A O5A . . . . -177.0(2) ?
C3A C4A C5A O5A . . . . -59.2(4) ?
O4A C4A C5A C6A1 . . . . 55.2(6) ?
C3A C4A C5A C6A1 . . . . 173.1(6) ?
O4A C4A C5A C6A2 . . . . 75.4(7) ?
C3A C4A C5A C6A2 . . . . -166.8(7) ?
O5P C5P C6P O6P . . . . -61.7(4) ?
C4P C5P C6P O6P . . . . 56.7(4) ?
C4D O4D C1E O5E . . . . 108.4(3) ?
C4D O4D C1E C2E . . . . -128.6(3) ?
C5E O5E C1E O4D . . . . 61.3(4) ?
C5E O5E C1E C2E . . . . -60.6(5) ?
O4F C4F C3F O3F . . . . -63.2(4) ?
C5F C4F C3F O3F . . . . 176.8(3) ?
O4F C4F C3F C2F . . . . 175.6(3) ?
C5F C4F C3F C2F . . . . 55.6(4) ?
C1F O4E C4E C3E . . . . 104.8(4) ?
C1F O4E C4E C5E . . . . -134.9(3) ?
Li2 O3E C3E C4E 1_544 . . . -63.3(5) ?
Li2 O3E C3E C2E 1_544 . . . 59.6(5) ?
O4E C4E C3E O3E . . . . -67.6(4) ?
C5E C4E C3E O3E . . . . 174.5(4) ?
O4E C4E C3E C2E . . . . 171.4(3) ?
C5E C4E C3E C2E . . . . 53.5(5) ?
O3E C3E C2E O2E . . . . 68.0(4) ?
C4E C3E C2E O2E . . . . -169.6(3) ?
O3E C3E C2E C1E . . . . -172.0(3) ?
C4E C3E C2E C1E . . . . -49.5(5) ?
O4D C1E C2E O2E . . . . 53.3(4) ?
O5E C1E C2E O2E . . . . 175.7(3) ?
O4D C1E C2E C3E . . . . -69.9(4) ?
O5E C1E C2E C3E . . . . 52.4(5) ?
O5H C5H C6H O6H2 . . . . -82.3(5) ?
C4H C5H C6H O6H2 . . . . 38.0(6) ?
O5H C5H C6H O6H1 . . . . -52.6(6) ?
C4H C5H C6H O6H1 . . . . 67.7(6) ?
C1E O5E C5E C6E2 . . . . 174.0(7) ?
C1E O5E C5E C4E . . . . 61.9(5) ?
C1E O5E C5E C6E1 . . . . -163.6(7) ?
O4E C4E C5E O5E . . . . -174.7(3) ?
C3E C4E C5E O5E . . . . -57.3(4) ?
O4E C4E C5E C6E2 . . . . 76.5(7) ?
C3E C4E C5E C6E2 . . . . -166.1(7) ?
O4E C4E C5E C6E1 . . . . 54.8(8) ?
C3E C4E C5E C6E1 . . . . 172.2(8) ?
O3F C3F C2F O2F . . . . 66.4(4) ?
C4F C3F C2F O2F . . . . -172.2(3) ?
O3F C3F C2F C1F . . . . -171.0(3) ?
C4F C3F C2F C1F . . . . -49.6(4) ?
O4E C1F C2F O2F . . . . 53.7(4) ?
O5F C1F C2F O2F . . . . 175.2(3) ?
O4E C1F C2F C3F . . . . -70.6(4) ?
O5F C1F C2F C3F . . . . 50.9(4) ?
O5D C5D C6D O6D . . . . -62.1(4) ?
C4D C5D C6D O6D . . . . 56.6(4) ?
C1J O5J C5J C6J . . . . -161.6(5) ?
C1J O5J C5J C4J . . . . 60.6(6) ?
O4J C4J C5J O5J . . . . -178.7(4) ?
C3J C4J C5J O5J . . . . -59.9(6) ?
O4J C4J C5J C6J . . . . 44.6(7) ?
C3J C4J C5J C6J . . . . 163.3(6) ?
O5N C5N C6N O6N . . . . 56.1(6) ?
C4N C5N C6N O6N . . . . 174.9(5) ?
O5A C5A C6A2 O6A2 . . . . -56.7(11) ?
C4A C5A C6A2 O6A2 . . . . 55.8(12) ?
O5A C5A C6A1 O6A1 . . . . 61.3(10) ?
C4A C5A C6A1 O6A1 . . . . -173.0(7) ?
O5J C5J C6J O6J2 . . . . -65.2(7) ?
C4J C5J C6J O6J2 . . . . 68.1(7) ?
O5J C5J C6J O6J1 . . . . -10.6(9) ?
C4J C5J C6J O6J1 . . . . 122.6(8) ?
O5E C5E C6E1 O6E1 . . . . -65.4(14) ?
C4E C5E C6E1 O6E1 . . . . 63.0(14) ?
O5E C5E C6E2 O6E2 . . . . 75.7(10) ?
C4E C5E C6E2 O6E2 . . . . -171.4(8) ?
O5K C5K C6K1 O6K1 . . . . 70.5(16) ?
C4K C5K C6K1 O6K1 . . . . -166.1(14) ?
O5K C5K C6K2 O6K2 . . . . 63.8(19) ?
C4K C5K C6K2 O6K2 . . . . 177.9(15) ?

_cod_database_fobs_code 2243286
