#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017369.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_2017369
loop_
_publ_author_name
'Wicher, Barbara'
'Gdaniec, Maria'
'Dalimov, Davran N.'
'Zainutdinov, Umardjon N.'
_publ_section_title
;
 Lagoden dimethylformamide hemisolvate dihydrate: absolute
 configuration, dipolar interactions and~hydrogen-bonding interactions
;
_journal_coeditor_code           SU3037
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m367
_journal_page_last               m370
_journal_paper_doi               10.1107/S010827010903354X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na + , C20 H33 O6 - , 0.5C3 H7 N O , 2H2 O'
_chemical_formula_moiety         'Na + , C20 H33 O6 - , 0.5C3 H7 N O , 2H2 O'
_chemical_formula_sum            'C21.5 H40.5 N0.5 Na O8.5'
_chemical_formula_weight         465.04
_chemical_name_common            lagoden
_chemical_name_systematic
;
sodium 3β,16,18-trihydroxy-8,13-epi-9,13-epoxylabdan-15-oate
dimethylformamide hemisolvate dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.948(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7614(2)
_cell_length_b                   31.0703(5)
_cell_length_c                   14.7131(3)
_cell_measurement_reflns_used    58666
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.30
_cell_measurement_theta_min      4.26
_cell_volume                     4594.32(16)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova Cu X-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            70056
_diffrn_reflns_theta_full        76.46
_diffrn_reflns_theta_max         76.46
_diffrn_reflns_theta_min         4.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_details 'Flack (1983), with 8192 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.00094(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         18050
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0322
_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)+(0.0545P)²+1.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                17865
_reflns_number_total             18050
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su3037.cif
_cod_data_source_block           I
_cod_original_cell_volume        4594.32(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21.5 H40.5 N0.5 Na1 O8.5'
_cod_database_code               2017369
_cod_database_fobs_code          2017369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 -0.10902(8) 0.75631(3) 0.50850(6) 0.03321(17) Uani d . 1 . .
Na Na2 0.27294(6) 0.70357(2) 0.61866(4) 0.01765(13) Uani d . 1 . .
Na Na3 0.61256(6) 0.72253(2) 0.68407(4) 0.01754(13) Uani d . 1 . .
Na Na4 1.00891(7) 0.72153(2) 0.79370(5) 0.02417(14) Uani d . 1 . .
O O1A 1.14501(12) 0.61649(4) 0.28884(9) 0.0240(3) Uani d . 1 . .
H H1A 1.2036 0.6314 0.3267 0.029 Uiso calc R 1 . .
O O2A 1.12672(12) 0.65194(4) 0.51415(9) 0.0244(3) Uani d . 1 . .
H H2OA 1.0637 0.6491 0.5325 0.029 Uiso d R 1 . .
O O3A 0.69893(10) 0.61338(3) 0.42628(8) 0.0148(2) Uani d . 1 . .
O O4A 0.67641(12) 0.69657(4) 0.34513(10) 0.0254(3) Uani d . 1 . .
H H4A 0.6529 0.7188 0.3645 0.030 Uiso calc R 1 . .
O O5A 0.42888(11) 0.69621(4) 0.54739(8) 0.0192(2) Uani d . 1 . .
O O6A 0.33094(11) 0.67757(4) 0.39154(8) 0.0173(2) Uani d . 1 . .
C C1A 0.79493(16) 0.59460(6) 0.26893(11) 0.0178(3) Uani d . 1 . .
H H1A1 0.7188 0.5856 0.2133 0.021 Uiso d R 1 . .
H H1A2 0.7766 0.6232 0.2874 0.021 Uiso d R 1 . .
C C2A 0.91770(16) 0.59651(6) 0.23946(11) 0.0199(3) Uani d . 1 . .
H H2A1 0.9366 0.5680 0.2207 0.024 Uiso d R 1 . .
H H2A2 0.9002 0.6155 0.1839 0.024 Uiso d R 1 . .
C C3A 1.03653(15) 0.61273(6) 0.32299(11) 0.0175(3) Uani d . 1 . .
H H3A 1.0154 0.6416 0.3400 0.021 Uiso d R 1 . .
C C4A 1.07090(15) 0.58429(5) 0.41434(11) 0.0166(3) Uani d . 1 . .
C C5A 0.94371(14) 0.57600(5) 0.43956(11) 0.0134(3) Uani d . 1 . .
H H5A 0.9239 0.6039 0.4622 0.016 Uiso d R 1 . .
C C6A 0.96823(16) 0.54600(6) 0.52632(11) 0.0187(3) Uani d . 1 . .
H H6A1 1.0503 0.5538 0.5783 0.022 Uiso d R 1 . .
H H6A2 0.9842 0.5168 0.5101 0.022 Uiso d R 1 . .
C C7A 0.85175(16) 0.54788(6) 0.56248(12) 0.0198(3) Uani d . 1 . .
H H7A1 0.8483 0.5763 0.5889 0.024 Uiso d R 1 . .
H H7A2 0.8664 0.5271 0.6146 0.024 Uiso d R 1 . .
C C8A 0.71836(16) 0.53834(5) 0.48175(12) 0.0173(3) Uani d . 1 . .
H H8A 0.7247 0.5092 0.4584 0.021 Uiso d R 1 . .
C C9A 0.69573(15) 0.56911(5) 0.39394(11) 0.0138(3) Uani d . 1 . .
C C10A 0.81274(15) 0.56354(5) 0.35377(11) 0.0140(3) Uani d . 1 . .
C C11A 0.55537(15) 0.56377(5) 0.31686(12) 0.0176(3) Uani d . 1 . .
H H11A 0.5568 0.5682 0.2520 0.021 Uiso d R 1 . .
H H11B 0.5207 0.5353 0.3204 0.021 Uiso d R 1 . .
C C12A 0.47022(15) 0.59838(5) 0.34137(12) 0.0186(3) Uani d . 1 . .
H H12A 0.4010 0.6088 0.2829 0.022 Uiso d R 1 . .
H H12B 0.4294 0.5872 0.3856 0.022 Uiso d R 1 . .
C C13A 0.56962(15) 0.63414(5) 0.38970(11) 0.0155(3) Uani d . 1 . .
C C14A 0.55672(15) 0.65520(5) 0.47925(11) 0.0180(3) Uani d . 1 . .
H H14A 0.5730 0.6331 0.5288 0.022 Uiso d R 1 . .
H H14B 0.6281 0.6761 0.5033 0.022 Uiso d R 1 . .
C C15A 0.42807(15) 0.67786(5) 0.47144(11) 0.0148(3) Uani d . 1 . .
C C16A 0.56747(16) 0.66739(5) 0.31266(12) 0.0194(3) Uani d . 1 . .
H H16A 0.5691 0.6525 0.2551 0.023 Uiso d R 1 . .
H H16B 0.4851 0.6836 0.2945 0.023 Uiso d R 1 . .
C C17A 0.60815(17) 0.53736(6) 0.52475(13) 0.0225(3) Uani d . 1 . .
H H17A 0.6286 0.5159 0.5749 0.027 Uiso d R 1 . .
H H17B 0.5249 0.5306 0.4744 0.027 Uiso d R 1 . .
H H17C 0.6019 0.5650 0.5519 0.027 Uiso d R 1 . .
C C18A 1.17199(16) 0.60974(6) 0.49978(12) 0.0198(3) Uani d . 1 . .
H H18A 1.1911 0.5933 0.5592 0.024 Uiso d R 1 . .
H H18B 1.2544 0.6127 0.4876 0.024 Uiso d R 1 . .
C C19A 1.14154(16) 0.54267(6) 0.40348(13) 0.0229(3) Uani d . 1 . .
H H19A 1.0826 0.5258 0.3510 0.027 Uiso d R 1 . .
H H19B 1.1661 0.5264 0.4628 0.027 Uiso d R 1 . .
H H19C 1.2199 0.5497 0.3898 0.027 Uiso d R 1 . .
C C20A 0.81056(16) 0.51721(5) 0.31567(12) 0.0192(3) Uani d . 1 . .
H H20A 0.7206 0.5091 0.2783 0.023 Uiso d R 1 . .
H H20B 0.8463 0.4979 0.3697 0.023 Uiso d R 1 . .
H H20C 0.8635 0.5158 0.2753 0.023 Uiso d R 1 . .
O O1B -0.32630(12) 0.83552(5) 0.28086(9) 0.0279(3) Uani d . 1 . .
H H1B -0.3491 0.8189 0.3153 0.033 Uiso calc R 1 . .
O O2B -0.09882(12) 0.83101(4) 0.53474(9) 0.0254(3) Uani d . 1 . .
H H2OB -0.0290 0.8391 0.5762 0.030 Uiso d R 1 . .
O O3B 0.26637(11) 0.83842(3) 0.42626(7) 0.0148(2) Uani d . 1 . .
O O4B 0.20911(12) 0.75230(4) 0.37516(9) 0.0216(2) Uani d . 1 . .
H H4B 0.2426 0.7284 0.3896 0.026 Uiso calc R 1 . .
O O5B 0.67748(11) 0.76372(4) 0.55902(9) 0.0216(2) Uani d . 1 . .
O O6B 0.60828(12) 0.77376(4) 0.39879(9) 0.0226(2) Uani d . 1 . .
C C1B 0.01308(16) 0.84514(6) 0.26535(11) 0.0195(3) Uani d . 1 . .
H H1B1 0.0392 0.8473 0.2088 0.023 Uiso d R 1 . .
H H1B2 0.0500 0.8187 0.2991 0.023 Uiso d R 1 . .
C C2B -0.13871(16) 0.84297(6) 0.23133(11) 0.0215(3) Uani d . 1 . .
H H2B1 -0.1766 0.8687 0.1945 0.026 Uiso d R 1 . .
H H2B2 -0.1704 0.8183 0.1889 0.026 Uiso d R 1 . .
C C3B -0.18349(15) 0.83925(6) 0.31762(12) 0.0196(3) Uani d . 1 . .
H H3B -0.1463 0.8126 0.3524 0.023 Uiso calc R 1 . .
C C4B -0.13540(15) 0.87692(6) 0.38934(12) 0.0188(3) Uani d . 1 . .
C C5B 0.01940(15) 0.88051(5) 0.41918(11) 0.0149(3) Uani d . 1 . .
H H5B 0.0543 0.8532 0.4518 0.018 Uiso d R 1 . .
C C6B 0.08086(16) 0.91517(5) 0.49604(12) 0.0187(3) Uani d . 1 . .
H H6B1 0.0545 0.9434 0.4675 0.022 Uiso d R 1 . .
H H6B2 0.0481 0.9119 0.5491 0.022 Uiso d R 1 . .
C C7B 0.23235(16) 0.91174(5) 0.53525(12) 0.0185(3) Uani d . 1 . .
H H7B1 0.2696 0.9343 0.5827 0.022 Uiso d R 1 . .
H H7B2 0.2586 0.8843 0.5678 0.022 Uiso d R 1 . .
C C8B 0.28791(16) 0.91566(5) 0.45368(12) 0.0180(3) Uani d . 1 . .
H H8B 0.2557 0.9431 0.4208 0.022 Uiso calc R 1 . .
C C9B 0.22981(15) 0.87959(5) 0.37720(11) 0.0148(3) Uani d . 1 . .
C C10B 0.07246(15) 0.88342(5) 0.33341(11) 0.0158(3) Uani d . 1 . .
C C11B 0.29317(16) 0.87950(5) 0.29856(12) 0.0186(3) Uani d . 1 . .
H H11C 0.2281 0.8718 0.2357 0.022 Uiso d R 1 . .
H H11D 0.3293 0.9076 0.2936 0.022 Uiso d R 1 . .
C C12B 0.40445(16) 0.84582(5) 0.33227(11) 0.0184(3) Uani d . 1 . .
H H12C 0.4148 0.8313 0.2770 0.022 Uiso d R 1 . .
H H12D 0.4884 0.8590 0.3709 0.022 Uiso d R 1 . .
C C13B 0.35841(15) 0.81417(5) 0.39378(11) 0.0158(3) Uani d . 1 . .
C C14B 0.46861(16) 0.79859(5) 0.48643(11) 0.0170(3) Uani d . 1 . .
H H14C 0.4979 0.8232 0.5294 0.020 Uiso d R 1 . .
H H14D 0.4285 0.7785 0.5182 0.020 Uiso d R 1 . .
C C15B 0.59307(16) 0.77701(5) 0.48001(11) 0.0165(3) Uani d . 1 . .
C C16B 0.28405(17) 0.77678(5) 0.33052(12) 0.0197(3) Uani d . 1 . .
H H16C 0.2242 0.7879 0.2688 0.024 Uiso d R 1 . .
H H16D 0.3476 0.7580 0.3172 0.024 Uiso d R 1 . .
C C17B 0.44005(17) 0.91845(6) 0.49627(14) 0.0234(3) Uani d . 1 . .
H H17D 0.4664 0.9423 0.5407 0.028 Uiso d R 1 . .
H H17E 0.4736 0.9226 0.4446 0.028 Uiso d R 1 . .
H H17F 0.4755 0.8923 0.5302 0.028 Uiso d R 1 . .
C C18B -0.16969(16) 0.86675(6) 0.48001(12) 0.0234(4) Uani d . 1 . .
H H18C -0.1506 0.8919 0.5218 0.028 Uiso d R 1 . .
H H18D -0.2643 0.8610 0.4598 0.028 Uiso d R 1 . .
C C19B -0.21286(18) 0.91856(6) 0.34781(14) 0.0272(4) Uani d . 1 . .
H H19D -0.2185 0.9224 0.2817 0.033 Uiso d R 1 . .
H H19E -0.1675 0.9427 0.3861 0.033 Uiso d R 1 . .
H H19F -0.3009 0.9165 0.3498 0.033 Uiso d R 1 . .
C C20B 0.03577(17) 0.92573(6) 0.27470(13) 0.0226(3) Uani d . 1 . .
H H20D 0.0917 0.9293 0.2370 0.027 Uiso calc R 1 . .
H H20E 0.0484 0.9496 0.3186 0.027 Uiso calc R 1 . .
H H20F -0.0556 0.9246 0.2320 0.027 Uiso calc R 1 . .
O O1C 0.15096(11) 0.60367(4) 0.97668(8) 0.0189(2) Uani d . 1 . .
H H1C 0.0876 0.6138 0.9322 0.023 Uiso calc R 1 . .
O O2C 0.13234(11) 0.59647(4) 0.73474(8) 0.0191(2) Uani d . 1 . .
H H2OC 0.0888 0.6149 0.7500 0.023 Uiso d R 1 . .
O O3C 0.60861(10) 0.58770(3) 0.84167(7) 0.0134(2) Uani d . 1 . .
O O4C 0.60342(12) 0.67987(4) 0.82647(9) 0.0224(2) Uani d . 1 . .
H H4OC 0.5537 0.6903 0.8518 0.027 Uiso d R 1 . .
O O5C 0.80957(11) 0.68333(4) 0.70637(8) 0.0182(2) Uani d . 1 . .
O O6C 0.96960(11) 0.64442(4) 0.81103(9) 0.0214(2) Uani d . 1 . .
C C1C 0.50773(15) 0.59593(5) 0.99976(11) 0.0153(3) Uani d . 1 . .
H H1C1 0.5888 0.5989 1.0562 0.018 Uiso d R 1 . .
H H1C2 0.5058 0.6190 0.9549 0.018 Uiso d R 1 . .
C C2C 0.38816(15) 0.60067(5) 1.03217(11) 0.0172(3) Uani d . 1 . .
H H2C1 0.3902 0.5782 1.0784 0.021 Uiso d R 1 . .
H H2C2 0.3921 0.6283 1.0639 0.021 Uiso d R 1 . .
C C3C 0.26038(14) 0.59754(5) 0.94426(11) 0.0138(3) Uani d . 1 . .
H H3C 0.2596 0.6213 0.9001 0.017 Uiso calc R 1 . .
C C4C 0.24727(14) 0.55490(5) 0.88726(11) 0.0143(3) Uani d . 1 . .
C C5C 0.37581(14) 0.54763(5) 0.86310(10) 0.0135(3) Uani d . 1 . .
H H5C 0.3757 0.5710 0.8183 0.016 Uiso d R 1 . .
C C6C 0.37228(16) 0.50602(5) 0.80580(12) 0.0199(3) Uani d . 1 . .
H H6C1 0.3763 0.4813 0.8471 0.024 Uiso d R 1 . .
H H6C2 0.2892 0.5046 0.7506 0.024 Uiso d R 1 . .
C C7C 0.48860(17) 0.50450(6) 0.76966(13) 0.0218(3) Uani d . 1 . .
H H7C1 0.4865 0.4774 0.7365 0.026 Uiso d R 1 . .
H H7C2 0.4792 0.5275 0.7231 0.026 Uiso d R 1 . .
C C8C 0.62172(16) 0.50896(5) 0.85269(12) 0.0182(3) Uani d . 1 . .
H H8C 0.6273 0.4854 0.8983 0.022 Uiso calc R 1 . .
C C9C 0.62742(15) 0.55160(5) 0.90882(11) 0.0139(3) Uani d . 1 . .
C C10C 0.51073(15) 0.55251(5) 0.95043(11) 0.0141(3) Uani d . 1 . .
C C11C 0.76585(15) 0.55929(6) 0.98688(11) 0.0176(3) Uani d . 1 . .
H H11E 0.7580 0.5732 1.0436 0.021 Uiso calc R 1 . .
H H11F 0.8129 0.5323 1.0068 0.021 Uiso calc R 1 . .
C C12C 0.83934(15) 0.58849(6) 0.93879(11) 0.0182(3) Uani d . 1 . .
H H12E 0.8919 0.5716 0.9103 0.022 Uiso calc R 1 . .
H H12F 0.8976 0.6084 0.9857 0.022 Uiso calc R 1 . .
C C13C 0.72794(14) 0.61280(5) 0.85982(11) 0.0141(3) Uani d . 1 . .
C C14C 0.74595(15) 0.61727(5) 0.76134(11) 0.0163(3) Uani d . 1 . .
H H14E 0.7716 0.5895 0.7435 0.020 Uiso d R 1 . .
H H14F 0.6610 0.6250 0.7124 0.020 Uiso d R 1 . .
C C15C 0.84886(15) 0.65047(5) 0.75978(11) 0.0157(3) Uani d . 1 . .
C C16C 0.70955(15) 0.65734(5) 0.89760(12) 0.0177(3) Uani d . 1 . .
H H16E 0.6904 0.6542 0.9569 0.021 Uiso d R 1 . .
H H16F 0.7912 0.6737 0.9129 0.021 Uiso d R 1 . .
C C17C 0.73548(18) 0.50246(6) 0.81462(14) 0.0242(4) Uani d . 1 . .
H H17G 0.7271 0.4747 0.7844 0.029 Uiso d R 1 . .
H H17H 0.8190 0.5042 0.8679 0.029 Uiso d R 1 . .
H H17I 0.7318 0.5244 0.7678 0.029 Uiso d R 1 . .
C C18C 0.12572(15) 0.55982(5) 0.79191(11) 0.0167(3) Uani d . 1 . .
H H18E 0.1180 0.5341 0.7530 0.020 Uiso d R 1 . .
H H18F 0.0460 0.5620 0.8079 0.020 Uiso d R 1 . .
C C19C 0.21264(17) 0.51700(6) 0.94087(13) 0.0212(3) Uani d . 1 . .
H H19G 0.2800 0.5141 1.0043 0.025 Uiso d R 1 . .
H H19H 0.2081 0.4910 0.9046 0.025 Uiso d R 1 . .
H H19I 0.1281 0.5222 0.9472 0.025 Uiso d R 1 . .
C C20C 0.53759(16) 0.51619(6) 1.02722(12) 0.0206(3) Uani d . 1 . .
H H20G 0.6305 0.5157 1.0666 0.025 Uiso d R 1 . .
H H20H 0.5126 0.4890 0.9949 0.025 Uiso d R 1 . .
H H20I 0.4863 0.5213 1.0678 0.025 Uiso d R 1 . .
O O1D 1.32037(11) 0.84302(4) 0.94695(8) 0.0201(2) Uani d . 1 . .
H H1D 1.3376 0.8325 0.9018 0.024 Uiso calc R 1 . .
O O2D 1.10866(11) 0.84948(4) 0.70680(8) 0.0180(2) Uani d . 1 . .
H H2OD 1.1652 0.8305 0.7232 0.022 Uiso d R 1 . .
O O3D 0.73293(10) 0.85953(3) 0.81794(7) 0.0128(2) Uani d . 1 . .
O O4D 0.75227(11) 0.76864(4) 0.82348(9) 0.0198(2) Uani d . 1 . .
H H4OD 0.7992 0.7852 0.8064 0.024 Uiso d R 1 . .
O O5D 0.43126(11) 0.75662(4) 0.70699(8) 0.0201(2) Uani d . 1 . .
O O6D 0.33128(12) 0.80146(4) 0.77681(9) 0.0227(2) Uani d . 1 . .
C C1D 0.99117(15) 0.85461(5) 0.97734(11) 0.0159(3) Uani d . 1 . .
H H1D1 0.9688 0.8537 1.0356 0.019 Uiso d R 1 . .
H H1D2 0.9480 0.8303 0.9369 0.019 Uiso d R 1 . .
C C2D 1.14156(15) 0.84990(5) 1.00635(11) 0.0168(3) Uani d . 1 . .
H H2D1 1.1859 0.8733 1.0493 0.020 Uiso d R 1 . .
H H2D2 1.1702 0.8230 1.0412 0.020 Uiso d R 1 . .
C C3D 1.17958(14) 0.85034(5) 0.91688(11) 0.0149(3) Uani d . 1 . .
H H3D 1.1341 0.8262 0.8753 0.018 Uiso d R 1 . .
C C4D 1.13631(14) 0.89222(5) 0.85715(11) 0.0139(3) Uani d . 1 . .
C C5D 0.98379(14) 0.89923(5) 0.83297(10) 0.0130(3) Uani d . 1 . .
H H5D 0.9405 0.8749 0.7912 0.016 Uiso d R 1 . .
C C6D 0.92850(16) 0.93953(6) 0.77120(13) 0.0204(3) Uani d . 1 . .
H H6D1 0.9652 0.9650 0.8094 0.024 Uiso d R 1 . .
H H6D2 0.9557 0.9395 0.7150 0.024 Uiso d R 1 . .
C C7D 0.77707(17) 0.94095(6) 0.73724(13) 0.0217(3) Uani d . 1 . .
H H7D1 0.7404 0.9172 0.6931 0.026 Uiso d R 1 . .
H H7D2 0.7455 0.9675 0.7018 0.026 Uiso d R 1 . .
C C8D 0.72720(16) 0.93820(5) 0.82220(13) 0.0195(3) Uani d . 1 . .
H H8D 0.7662 0.9625 0.8653 0.023 Uiso d R 1 . .
C C9D 0.77905(15) 0.89656(5) 0.88201(11) 0.0144(3) Uani d . 1 . .
C C10D 0.93597(14) 0.89666(5) 0.92164(11) 0.0137(3) Uani d . 1 . .
C C11D 0.71819(15) 0.89022(6) 0.96141(12) 0.0181(3) Uani d . 1 . .
H H11G 0.7825 0.8772 1.0191 0.022 Uiso d R 1 . .
H H11H 0.6899 0.9176 0.9793 0.022 Uiso d R 1 . .
C C12D 0.59885(15) 0.86016(6) 0.91604(12) 0.0184(3) Uani d . 1 . .
H H12G 0.5870 0.8413 0.9649 0.022 Uiso d R 1 . .
H H12H 0.5179 0.8766 0.8857 0.022 Uiso d R 1 . .
C C13D 0.63412(15) 0.83426(5) 0.84005(11) 0.0141(3) Uani d . 1 . .
C C14D 0.52079(15) 0.82714(5) 0.74216(11) 0.0158(3) Uani d . 1 . .
H H14G 0.4731 0.8540 0.7223 0.019 Uiso d R 1 . .
H H14H 0.5593 0.8198 0.6938 0.019 Uiso d R 1 . .
C C15D 0.42142(14) 0.79236(5) 0.74190(11) 0.0152(3) Uani d . 1 . .
C C16D 0.69695(15) 0.79137(5) 0.88351(11) 0.0162(3) Uani d . 1 . .
H H16G 0.7663 0.7967 0.9461 0.019 Uiso d R 1 . .
H H16H 0.6297 0.7735 0.8946 0.019 Uiso d R 1 . .
C C17D 0.57610(17) 0.94410(6) 0.78520(15) 0.0261(4) Uani d . 1 . .
H H17J 0.5533 0.9713 0.7526 0.031 Uiso d R 1 . .
H H17K 0.5459 0.9433 0.8392 0.031 Uiso d R 1 . .
H H17L 0.5343 0.9214 0.7406 0.031 Uiso d R 1 . .
C C18D 1.16578(15) 0.88714(5) 0.76254(11) 0.0173(3) Uani d . 1 . .
H H18G 1.1324 0.9123 0.7222 0.021 Uiso d R 1 . .
H H18H 1.2614 0.8863 0.7790 0.021 Uiso d R 1 . .
C C19D 1.22303(16) 0.93066(6) 0.90932(12) 0.0196(3) Uani d . 1 . .
H H19J 1.2231 0.9327 0.9744 0.023 Uiso d R 1 . .
H H19K 1.1876 0.9567 0.8746 0.023 Uiso d R 1 . .
H H19L 1.3124 0.9265 0.9115 0.023 Uiso d R 1 . .
C C20D 0.98343(16) 0.93449(6) 0.99387(12) 0.0209(3) Uani d . 1 . .
H H20J 0.9300 0.9359 1.0339 0.025 Uiso d R 1 . .
H H20K 0.9748 0.9610 0.9584 0.025 Uiso d R 1 . .
H H20L 1.0749 0.9302 1.0342 0.025 Uiso d R 1 . .
O O1E 0.44041(15) 0.70458(5) 0.92456(10) 0.0358(3) Uani d . 1 . .
N N1E 0.49490(16) 0.73948(5) 1.06861(11) 0.0269(3) Uani d . 1 . .
C C1E 0.41253(18) 0.72797(6) 0.98094(13) 0.0265(4) Uani d . 1 . .
H H1E 0.3262 0.7387 0.9608 0.032 Uiso calc R 1 . .
C C2E 0.6320(2) 0.72571(11) 1.10321(17) 0.0517(7) Uani d . 1 . .
H H2E1 0.6353 0.6948 1.1020 0.062 Uiso d R 1 . .
H H2E2 0.6761 0.7357 1.1686 0.062 Uiso d R 1 . .
H H2E3 0.6756 0.7373 1.0620 0.062 Uiso d R 1 . .
C C3E 0.4528(3) 0.76764(8) 1.13074(15) 0.0428(5) Uani d . 1 . .
H H3E1 0.3592 0.7733 1.1006 0.051 Uiso d R 1 . .
H H3E2 0.5012 0.7942 1.1403 0.051 Uiso d R 1 . .
H H3E3 0.4698 0.7539 1.1925 0.051 Uiso d R 1 . .
O O1F 1.08805(15) 0.73647(5) 0.95475(10) 0.0375(3) Uani d . 1 . .
N N1F 1.06742(16) 0.71574(5) 1.09615(11) 0.0280(3) Uani d . 1 . .
C C1F 1.0300(2) 0.73634(7) 1.01239(15) 0.0330(4) Uani d . 1 . .
H H1F 0.9519 0.7523 0.9956 0.040 Uiso calc R 1 . .
C C2F 0.9897(2) 0.71791(9) 1.15938(16) 0.0414(5) Uani d . 1 . .
H H2F1 0.9155 0.7369 1.1314 0.050 Uiso d R 1 . .
H H2F2 1.0447 0.7285 1.2222 0.050 Uiso d R 1 . .
H H2F3 0.9578 0.6897 1.1663 0.050 Uiso d R 1 . .
C C3F 1.1843(3) 0.68860(8) 1.12828(16) 0.0425(5) Uani d . 1 . .
H H3F1 1.1578 0.6590 1.1261 0.051 Uiso d R 1 . .
H H3F2 1.2387 0.6961 1.1938 0.051 Uiso d R 1 . .
H H3F3 1.2341 0.6927 1.0863 0.051 Uiso d R 1 . .
O O1W -0.08655(17) 0.73237(7) 0.36065(13) 0.0546(5) Uani d . 1 . .
H H1W1 -0.1462 0.7130 0.3457 0.065 Uiso d R 1 . .
H H1W2 -0.0143 0.7187 0.3714 0.065 Uiso d R 1 . .
O O2W -0.10336(12) 0.68089(4) 0.54947(9) 0.0261(3) Uani d . 1 . .
H H2W1 -0.1595 0.6660 0.5052 0.031 Uiso d R 1 . .
H H2W2 -0.1338 0.6814 0.5954 0.031 Uiso d R 1 . .
O O3W 0.13813(14) 0.76660(5) 0.53687(10) 0.0320(3) Uani d . 1 . .
H H3W1 0.1593 0.7669 0.4865 0.038 Uiso d R 1 . .
H H3W2 0.1806 0.7876 0.5709 0.038 Uiso d R 1 . .
O O4W 0.19933(12) 0.72242(4) 0.75952(9) 0.0248(3) Uani d . 1 . .
H H4W1 0.2305 0.7475 0.7584 0.030 Uiso d R 1 . .
H H4W2 0.2567 0.7103 0.8084 0.030 Uiso d R 1 . .
O O5W 0.34655(14) 0.64496(5) 0.72072(11) 0.0401(4) Uani d . 1 . .
H H5W1 0.4233 0.6391 0.7617 0.048 Uiso d R 1 . .
H H5W2 0.2946 0.6280 0.7354 0.048 Uiso d R 1 . .
O O6W 0.91141(12) 0.78422(4) 0.71228(9) 0.0274(3) Uani d . 1 . .
H H6W1 0.8353 0.7866 0.6676 0.033 Uiso d R 1 . .
H H6W2 0.9538 0.8064 0.7057 0.033 Uiso d R 1 . .
O O7W 1.15627(19) 0.55177(5) 0.14655(11) 0.0439(4) Uani d . 1 . .
H H7W1 1.1582 0.5705 0.1891 0.053 Uiso d R 1 . .
H H7W2 1.1494 0.5664 0.0961 0.053 Uiso d R 1 . .
O O8W -0.50041(18) 0.89331(6) 0.12057(12) 0.0512(4) Uani d . 1 . .
H H8W1 -0.5442 0.8768 0.0740 0.061 Uiso d R 1 . .
H H8W2 -0.4552 0.8763 0.1654 0.061 Uiso d R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
O2B Na1 O1W . . 116.29(7) ?
O2B Na1 O2W . . 157.25(5) ?
O1W Na1 O2W . . 85.61(7) ?
O2B Na1 O3W . . 82.25(5) ?
O1W Na1 O3W . . 75.54(6) ?
O2W Na1 O3W . . 98.53(5) ?
O2B Na1 O5B . 1_455 82.13(5) ?
O1W Na1 O5B . 1_455 131.15(6) ?
O2W Na1 O5B . 1_455 87.80(5) ?
O3W Na1 O5B . 1_455 153.17(6) ?
O2B Na1 O6B . 1_455 83.48(5) ?
O1W Na1 O6B . 1_455 88.81(6) ?
O2W Na1 O6B . 1_455 104.17(5) ?
O3W Na1 O6B . 1_455 151.30(5) ?
O5B Na1 O6B 1_455 1_455 46.47(4) ?
O2B Na1 Na4 . 1_455 96.53(4) ?
O1W Na1 Na4 . 1_455 139.39(6) ?
O2W Na1 Na4 . 1_455 60.95(3) ?
O3W Na1 Na4 . 1_455 86.69(4) ?
O5B Na1 Na4 1_455 1_455 73.60(3) ?
O6B Na1 Na4 1_455 1_455 119.66(3) ?
O2B Na1 Na2 . . 110.02(4) ?
O1W Na1 Na2 . . 79.94(5) ?
O2W Na1 Na2 . . 65.73(4) ?
O3W Na1 Na2 . . 33.38(4) ?
O5B Na1 Na2 1_455 . 138.80(4) ?
O6B Na1 Na2 1_455 . 165.25(4) ?
Na4 Na1 Na2 1_455 . 66.112(18) ?
O2B Na1 H1W1 . . 129.3 ?
O1W Na1 H1W1 . . 18.5 ?
O2W Na1 H1W1 . . 73.4 ?
O3W Na1 H1W1 . . 91.3 ?
O5B Na1 H1W1 1_455 . 115.4 ?
O6B Na1 H1W1 1_455 . 78.8 ?
Na4 Na1 H1W1 1_455 . 133.4 ?
Na2 Na1 H1W1 . . 87.8 ?
O5A Na2 O5W . . 94.70(6) ?
O5A Na2 O2A . 1_455 93.46(5) ?
O5W Na2 O2A . 1_455 83.27(6) ?
O5A Na2 O5D . . 79.69(4) ?
O5W Na2 O5D . . 100.23(5) ?
O2A Na2 O5D 1_455 . 172.50(5) ?
O5A Na2 O3W . . 104.75(5) ?
O5W Na2 O3W . . 160.54(6) ?
O2A Na2 O3W 1_455 . 94.69(5) ?
O5D Na2 O3W . . 84.20(5) ?
O5A Na2 O4W . . 153.17(5) ?
O5W Na2 O4W . . 77.64(6) ?
O2A Na2 O4W 1_455 . 110.82(5) ?
O5D Na2 O4W . . 76.52(4) ?
O3W Na2 O4W . . 85.10(5) ?
O5A Na2 Na3 . . 43.39(3) ?
O5W Na2 Na3 . . 82.63(4) ?
O2A Na2 Na3 1_455 . 132.68(4) ?
O5D Na2 Na3 . . 42.26(3) ?
O3W Na2 Na3 . . 112.03(4) ?
O4W Na2 Na3 . . 109.79(4) ?
O5A Na2 Na1 . . 130.03(4) ?
O5W Na2 Na1 . . 128.47(4) ?
O2A Na2 Na1 1_455 . 71.50(4) ?
O5D Na2 Na1 . . 110.57(4) ?
O3W Na2 Na1 . . 34.64(4) ?
O4W Na2 Na1 . . 71.04(3) ?
Na3 Na2 Na1 . . 146.23(2) ?
O5A Na2 H4W1 . . 140.2 ?
O5W Na2 H4W1 . . 90.9 ?
O2A Na2 H4W1 1_455 . 126.3 ?
O5D Na2 H4W1 . . 60.6 ?
O3W Na2 H4W1 . . 74.7 ?
O4W Na2 H4W1 . . 18.8 ?
Na3 Na2 H4W1 . . 98.9 ?
Na1 Na2 H4W1 . . 71.3 ?
O5D Na3 O5C . . 164.27(5) ?
O5D Na3 O5A . . 78.26(4) ?
O5C Na3 O5A . . 111.68(5) ?
O5D Na3 O4C . . 80.55(4) ?
O5C Na3 O4C . . 85.01(4) ?
O5A Na3 O4C . . 104.64(5) ?
O5D Na3 O4D . . 84.89(4) ?
O5C Na3 O4D . . 86.28(4) ?
O5A Na3 O4D . . 161.79(5) ?
O4C Na3 O4D . . 79.06(4) ?
O5D Na3 O5B . . 109.59(5) ?
O5C Na3 O5B . . 83.96(4) ?
O5A Na3 O5B . . 85.54(4) ?
O4C Na3 O5B . . 167.18(5) ?
O4D Na3 O5B . . 93.72(4) ?
O5D Na3 Na2 . . 43.26(3) ?
O5C Na3 Na2 . . 138.77(4) ?
O5A Na3 Na2 . . 40.80(3) ?
O4C Na3 Na2 . . 77.93(3) ?
O4D Na3 Na2 . . 125.79(3) ?
O5B Na3 Na2 . . 114.79(3) ?
O5D Na3 Na4 . . 140.32(4) ?
O5C Na3 Na4 . . 33.14(3) ?
O5A Na3 Na4 . . 141.00(4) ?
O4C Na3 Na4 . . 90.79(3) ?
O4D Na3 Na4 . . 55.42(3) ?
O5B Na3 Na4 . . 76.40(3) ?
Na2 Na3 Na4 . . 167.64(2) ?
O1F Na4 O4W . 1_655 101.38(6) ?
O1F Na4 O6W . . 107.39(6) ?
O4W Na4 O6W 1_655 . 98.72(5) ?
O1F Na4 O5C . . 126.57(6) ?
O4W Na4 O5C 1_655 . 126.42(5) ?
O6W Na4 O5C . . 89.20(5) ?
O1F Na4 O6C . . 96.06(6) ?
O4W Na4 O6C 1_655 . 103.66(5) ?
O6W Na4 O6C . . 143.52(5) ?
O5C Na4 O6C . . 54.33(4) ?
O1F Na4 C15C . . 109.49(6) ?
O4W Na4 C15C 1_655 . 121.81(5) ?
O6W Na4 C15C . . 116.27(5) ?
O5C Na4 C15C . . 27.55(4) ?
O6C Na4 C15C . . 27.47(4) ?
O1F Na4 Na3 . . 111.73(5) ?
O4W Na4 Na3 1_655 . 145.87(4) ?
O6W Na4 Na3 . . 64.23(4) ?
O5C Na4 Na3 . . 32.81(3) ?
O6C Na4 Na3 . . 81.42(3) ?
C15C Na4 Na3 . . 54.48(4) ?
O1F Na4 Na1 . 1_655 152.55(5) ?
O4W Na4 Na1 1_655 1_655 75.09(4) ?
O6W Na4 Na1 . 1_655 48.03(4) ?
O5C Na4 Na1 . 1_655 71.82(3) ?
O6C Na4 Na1 . 1_655 111.30(4) ?
C15C Na4 Na1 . 1_655 94.72(4) ?
C3A O1A H1A . . 109.5 ?
C18A O2A Na2 . 1_655 121.82(10) ?
C18A O2A H2OA . . 108.3 ?
Na2 O2A H2OA 1_655 . 107.0 ?
C13A O3A C9A . . 113.10(11) ?
C16A O4A H4A . . 109.5 ?
C15A O5A Na2 . . 133.08(10) ?
C15A O5A Na3 . . 130.01(10) ?
Na2 O5A Na3 . . 95.81(4) ?
C2A C1A C10A . . 112.65(13) ?
C2A C1A H1A1 . . 109.0 ?
C10A C1A H1A1 . . 109.1 ?
C2A C1A H1A2 . . 109.0 ?
C10A C1A H1A2 . . 109.1 ?
H1A1 C1A H1A2 . . 107.8 ?
C3A C2A C1A . . 110.37(13) ?
C3A C2A H2A1 . . 109.5 ?
C1A C2A H2A1 . . 109.6 ?
C3A C2A H2A2 . . 109.6 ?
C1A C2A H2A2 . . 109.6 ?
H2A1 C2A H2A2 . . 108.1 ?
O1A C3A C2A . . 107.55(12) ?
O1A C3A C4A . . 112.45(13) ?
C2A C3A C4A . . 112.87(13) ?
O1A C3A H3A . . 107.9 ?
C2A C3A H3A . . 107.9 ?
C4A C3A H3A . . 107.9 ?
C19A C4A C3A . . 111.45(13) ?
C19A C4A C18A . . 106.46(13) ?
C3A C4A C18A . . 107.13(13) ?
C19A C4A C5A . . 113.20(13) ?
C3A C4A C5A . . 110.16(12) ?
C18A C4A C5A . . 108.14(12) ?
C6A C5A C4A . . 113.29(12) ?
C6A C5A C10A . . 111.08(12) ?
C4A C5A C10A . . 117.47(12) ?
C6A C5A H5A . . 104.5 ?
C4A C5A H5A . . 104.5 ?
C10A C5A H5A . . 104.5 ?
C5A C6A C7A . . 110.49(13) ?
C5A C6A H6A1 . . 110.2 ?
C7A C6A H6A1 . . 110.2 ?
C5A C6A H6A2 . . 111.1 ?
C7A C6A H6A2 . . 111.1 ?
H6A1 C6A H6A2 . . 103.6 ?
C6A C7A C8A . . 112.40(13) ?
C6A C7A H7A1 . . 109.1 ?
C8A C7A H7A1 . . 109.1 ?
C6A C7A H7A2 . . 109.1 ?
C8A C7A H7A2 . . 109.1 ?
H7A1 C7A H7A2 . . 107.9 ?
C7A C8A C17A . . 109.48(13) ?
C7A C8A C9A . . 110.53(13) ?
C17A C8A C9A . . 116.18(13) ?
C7A C8A H8A . . 106.7 ?
C17A C8A H8A . . 106.7 ?
C9A C8A H8A . . 106.7 ?
O3A C9A C11A . . 104.20(12) ?
O3A C9A C8A . . 109.39(12) ?
C11A C9A C8A . . 111.52(12) ?
O3A C9A C10A . . 107.31(11) ?
C11A C9A C10A . . 114.57(12) ?
C8A C9A C10A . . 109.54(12) ?
C1A C10A C20A . . 108.06(12) ?
C1A C10A C5A . . 108.33(12) ?
C20A C10A C5A . . 114.56(13) ?
C1A C10A C9A . . 110.55(12) ?
C20A C10A C9A . . 109.13(12) ?
C5A C10A C9A . . 106.20(11) ?
C12A C11A C9A . . 105.19(12) ?
C12A C11A H11A . . 110.7 ?
C9A C11A H11A . . 110.7 ?
C12A C11A H11B . . 110.7 ?
C9A C11A H11B . . 110.7 ?
H11A C11A H11B . . 108.8 ?
C13A C12A C11A . . 103.93(12) ?
C13A C12A H12A . . 110.9 ?
C11A C12A H12A . . 111.1 ?
C13A C12A H12B . . 110.9 ?
C11A C12A H12B . . 110.9 ?
H12A C12A H12B . . 109.0 ?
O3A C13A C14A . . 104.02(12) ?
O3A C13A C16A . . 109.50(12) ?
C14A C13A C16A . . 111.72(14) ?
O3A C13A C12A . . 105.54(12) ?
C14A C13A C12A . . 116.73(13) ?
C16A C13A C12A . . 108.88(13) ?
C15A C14A C13A . . 119.75(13) ?
C15A C14A H14A . . 107.4 ?
C13A C14A H14A . . 107.4 ?
C15A C14A H14B . . 107.4 ?
C13A C14A H14B . . 107.3 ?
H14A C14A H14B . . 106.9 ?
O5A C15A O6A . . 124.99(14) ?
O5A C15A C14A . . 115.33(13) ?
O6A C15A C14A . . 119.68(13) ?
O4A C16A C13A . . 112.94(13) ?
O4A C16A H16A . . 109.1 ?
C13A C16A H16A . . 109.1 ?
O4A C16A H16B . . 108.9 ?
C13A C16A H16B . . 108.9 ?
H16A C16A H16B . . 107.8 ?
C8A C17A H17A . . 109.4 ?
C8A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C8A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.4 ?
O2A C18A C4A . . 113.99(13) ?
O2A C18A H18A . . 108.8 ?
C4A C18A H18A . . 108.8 ?
O2A C18A H18B . . 108.7 ?
C4A C18A H18B . . 108.7 ?
H18A C18A H18B . . 107.6 ?
C4A C19A H19A . . 109.5 ?
C4A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.4 ?
C4A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C10A C20A H20A . . 109.5 ?
C10A C20A H20B . . 109.4 ?
H20A C20A H20B . . 109.5 ?
C10A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
C3B O1B H1B . . 109.5 ?
C18B O2B Na1 . . 133.96(11) ?
C18B O2B H2OB . . 110.1 ?
Na1 O2B H2OB . . 113.8 ?
C9B O3B C13B . . 112.84(11) ?
C16B O4B H4B . . 109.5 ?
C15B O5B Na3 . . 122.63(10) ?
C15B O5B Na1 . 1_655 100.36(10) ?
Na3 O5B Na1 . 1_655 130.33(5) ?
C15B O6B Na1 . 1_655 87.37(10) ?
C2B C1B C10B . . 113.17(14) ?
C2B C1B H1B1 . . 109.0 ?
C10B C1B H1B1 . . 109.0 ?
C2B C1B H1B2 . . 108.9 ?
C10B C1B H1B2 . . 108.9 ?
H1B1 C1B H1B2 . . 107.8 ?
C3B C2B C1B . . 110.59(13) ?
C3B C2B H2B1 . . 109.5 ?
C1B C2B H2B1 . . 109.5 ?
C3B C2B H2B2 . . 109.6 ?
C1B C2B H2B2 . . 109.5 ?
H2B1 C2B H2B2 . . 108.1 ?
O1B C3B C2B . . 107.93(13) ?
O1B C3B C4B . . 111.81(14) ?
C2B C3B C4B . . 112.81(13) ?
O1B C3B H3B . . 108.0 ?
C2B C3B H3B . . 108.0 ?
C4B C3B H3B . . 108.0 ?
C3B C4B C18B . . 108.23(14) ?
C3B C4B C19B . . 111.42(14) ?
C18B C4B C19B . . 104.63(14) ?
C3B C4B C5B . . 108.06(13) ?
C18B C4B C5B . . 109.39(13) ?
C19B C4B C5B . . 114.89(14) ?
C6B C5B C10B . . 111.71(13) ?
C6B C5B C4B . . 113.11(13) ?
C10B C5B C4B . . 115.88(12) ?
C6B C5B H5B . . 104.9 ?
C10B C5B H5B . . 105.0 ?
C4B C5B H5B . . 105.0 ?
C7B C6B C5B . . 110.57(13) ?
C7B C6B H6B1 . . 109.5 ?
C5B C6B H6B1 . . 109.5 ?
C7B C6B H6B2 . . 109.6 ?
C5B C6B H6B2 . . 109.5 ?
H6B1 C6B H6B2 . . 108.1 ?
C8B C7B C6B . . 111.30(13) ?
C8B C7B H7B1 . . 109.4 ?
C6B C7B H7B1 . . 109.4 ?
C8B C7B H7B2 . . 109.4 ?
C6B C7B H7B2 . . 109.4 ?
H7B1 C7B H7B2 . . 108.0 ?
C7B C8B C17B . . 110.18(13) ?
C7B C8B C9B . . 110.06(13) ?
C17B C8B C9B . . 115.58(14) ?
C7B C8B H8B . . 106.9 ?
C17B C8B H8B . . 106.9 ?
C9B C8B H8B . . 106.9 ?
O3B C9B C11B . . 104.96(12) ?
O3B C9B C8B . . 107.96(12) ?
C11B C9B C8B . . 111.98(13) ?
O3B C9B C10B . . 109.16(12) ?
C11B C9B C10B . . 112.97(12) ?
C8B C9B C10B . . 109.57(12) ?
C1B C10B C20B . . 109.29(13) ?
C1B C10B C5B . . 107.11(12) ?
C20B C10B C5B . . 113.99(13) ?
C1B C10B C9B . . 109.93(13) ?
C20B C10B C9B . . 108.26(12) ?
C5B C10B C9B . . 108.23(12) ?
C12B C11B C9B . . 105.23(12) ?
C12B C11B H11C . . 110.7 ?
C9B C11B H11C . . 110.8 ?
C12B C11B H11D . . 110.6 ?
C9B C11B H11D . . 110.6 ?
H11C C11B H11D . . 108.8 ?
C11B C12B C13B . . 104.41(12) ?
C11B C12B H12C . . 110.9 ?
C13B C12B H12C . . 110.8 ?
C11B C12B H12D . . 110.9 ?
C13B C12B H12D . . 110.8 ?
H12C C12B H12D . . 108.9 ?
O3B C13B C16B . . 108.96(12) ?
O3B C13B C14B . . 105.84(11) ?
C16B C13B C14B . . 111.91(13) ?
O3B C13B C12B . . 105.27(12) ?
C16B C13B C12B . . 109.77(13) ?
C14B C13B C12B . . 114.67(13) ?
C15B C14B C13B . . 120.00(13) ?
C15B C14B H14C . . 107.3 ?
C13B C14B H14C . . 107.4 ?
C15B C14B H14D . . 107.3 ?
C13B C14B H14D . . 107.3 ?
H14C C14B H14D . . 106.9 ?
O5B C15B O6B . . 123.34(15) ?
O5B C15B C14B . . 116.37(14) ?
O6B C15B C14B . . 120.28(14) ?
O4B C16B C13B . . 112.62(13) ?
O4B C16B H16C . . 109.0 ?
C13B C16B H16C . . 109.1 ?
O4B C16B H16D . . 109.2 ?
C13B C16B H16D . . 109.1 ?
H16C C16B H16D . . 107.8 ?
C8B C17B H17D . . 109.5 ?
C8B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C8B C17B H17F . . 109.4 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
O2B C18B C4B . . 113.87(14) ?
O2B C18B H18C . . 108.7 ?
C4B C18B H18C . . 108.8 ?
O2B C18B H18D . . 108.8 ?
C4B C18B H18D . . 108.8 ?
H18C C18B H18D . . 107.7 ?
C4B C19B H19D . . 109.5 ?
C4B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C4B C19B H19F . . 109.4 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C10B C20B H20D . . 109.5 ?
C10B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
C10B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
C3C O1C H1C . . 109.5 ?
C18C O2C H2OC . . 104.0 ?
C13C O3C C9C . . 113.01(11) ?
C16C O4C Na3 . . 127.68(9) ?
C16C O4C H4OC . . 110.0 ?
Na3 O4C H4OC . . 113.5 ?
C15C O5C Na3 . . 125.87(9) ?
C15C O5C Na4 . . 91.75(9) ?
Na3 O5C Na4 . . 114.05(5) ?
C15C O6C Na4 . . 88.37(10) ?
C2C C1C C10C . . 113.15(13) ?
C2C C1C H1C1 . . 108.9 ?
C10C C1C H1C1 . . 108.9 ?
C2C C1C H1C2 . . 109.0 ?
C10C C1C H1C2 . . 109.0 ?
H1C1 C1C H1C2 . . 107.8 ?
C3C C2C C1C . . 109.57(12) ?
C3C C2C H2C1 . . 109.8 ?
C1C C2C H2C1 . . 109.8 ?
C3C C2C H2C2 . . 109.7 ?
C1C C2C H2C2 . . 109.7 ?
H2C1 C2C H2C2 . . 108.2 ?
O1C C3C C2C . . 108.06(12) ?
O1C C3C C4C . . 111.59(12) ?
C2C C3C C4C . . 113.34(12) ?
O1C C3C H3C . . 107.9 ?
C2C C3C H3C . . 107.9 ?
C4C C3C H3C . . 107.9 ?
C19C C4C C18C . . 105.07(12) ?
C19C C4C C3C . . 111.72(13) ?
C18C C4C C3C . . 106.91(12) ?
C19C C4C C5C . . 113.77(13) ?
C18C C4C C5C . . 109.78(12) ?
C3C C4C C5C . . 109.30(12) ?
C6C C5C C4C . . 113.34(12) ?
C6C C5C C10C . . 111.45(13) ?
C4C C5C C10C . . 115.86(12) ?
C6C C5C H5C . . 105.0 ?
C4C C5C H5C . . 105.0 ?
C10C C5C H5C . . 105.0 ?
C7C C6C C5C . . 110.77(13) ?
C7C C6C H6C1 . . 109.6 ?
C5C C6C H6C1 . . 109.5 ?
C7C C6C H6C2 . . 109.4 ?
C5C C6C H6C2 . . 109.4 ?
H6C1 C6C H6C2 . . 108.0 ?
C8C C7C C6C . . 111.83(14) ?
C8C C7C H7C1 . . 109.2 ?
C6C C7C H7C1 . . 109.1 ?
C8C C7C H7C2 . . 109.3 ?
C6C C7C H7C2 . . 109.4 ?
H7C1 C7C H7C2 . . 107.9 ?
C7C C8C C17C . . 109.93(14) ?
C7C C8C C9C . . 110.62(13) ?
C17C C8C C9C . . 115.03(14) ?
C7C C8C H8C . . 106.9 ?
C17C C8C H8C . . 106.9 ?
C9C C8C H8C . . 106.9 ?
O3C C9C C11C . . 104.39(12) ?
O3C C9C C8C . . 109.05(12) ?
C11C C9C C8C . . 111.91(13) ?
O3C C9C C10C . . 108.12(11) ?
C11C C9C C10C . . 113.49(12) ?
C8C C9C C10C . . 109.61(12) ?
C1C C10C C20C . . 108.96(13) ?
C1C C10C C5C . . 107.62(12) ?
C20C C10C C5C . . 113.87(13) ?
C1C C10C C9C . . 110.60(12) ?
C20C C10C C9C . . 107.60(12) ?
C5C C10C C9C . . 108.20(11) ?
C12C C11C C9C . . 105.59(12) ?
C12C C11C H11E . . 110.6 ?
C9C C11C H11E . . 110.6 ?
C12C C11C H11F . . 110.6 ?
C9C C11C H11F . . 110.6 ?
H11E C11C H11F . . 108.8 ?
C11C C12C C13C . . 104.37(12) ?
C11C C12C H12E . . 110.9 ?
C13C C12C H12E . . 110.9 ?
C11C C12C H12F . . 110.9 ?
C13C C12C H12F . . 110.9 ?
H12E C12C H12F . . 108.9 ?
O3C C13C C16C . . 109.49(12) ?
O3C C13C C14C . . 106.17(12) ?
C16C C13C C14C . . 109.72(13) ?
O3C C13C C12C . . 106.04(12) ?
C16C C13C C12C . . 109.70(13) ?
C14C C13C C12C . . 115.50(13) ?
C15C C14C C13C . . 114.48(13) ?
C15C C14C H14E . . 108.6 ?
C13C C14C H14E . . 108.6 ?
C15C C14C H14F . . 108.6 ?
C13C C14C H14F . . 108.6 ?
H14E C14C H14F . . 107.6 ?
O6C C15C O5C . . 122.38(14) ?
O6C C15C C14C . . 119.35(14) ?
O5C C15C C14C . . 118.27(13) ?
O6C C15C Na4 . . 64.17(9) ?
O5C C15C Na4 . . 60.70(8) ?
C14C C15C Na4 . . 163.80(10) ?
O4C C16C C13C . . 110.55(13) ?
O4C C16C H16E . . 109.6 ?
C13C C16C H16E . . 109.5 ?
O4C C16C H16F . . 109.5 ?
C13C C16C H16F . . 109.5 ?
H16E C16C H16F . . 108.1 ?
C8C C17C H17G . . 109.5 ?
C8C C17C H17H . . 109.4 ?
H17G C17C H17H . . 109.5 ?
C8C C17C H17I . . 109.6 ?
H17G C17C H17I . . 109.4 ?
H17H C17C H17I . . 109.5 ?
O2C C18C C4C . . 114.07(12) ?
O2C C18C H18E . . 108.7 ?
C4C C18C H18E . . 108.7 ?
O2C C18C H18F . . 108.8 ?
C4C C18C H18F . . 108.8 ?
H18E C18C H18F . . 107.6 ?
C4C C19C H19G . . 109.5 ?
C4C C19C H19H . . 109.5 ?
H19G C19C H19H . . 109.5 ?
C4C C19C H19I . . 109.5 ?
H19G C19C H19I . . 109.5 ?
H19H C19C H19I . . 109.5 ?
C10C C20C H20G . . 109.5 ?
C10C C20C H20H . . 109.5 ?
H20G C20C H20H . . 109.5 ?
C10C C20C H20I . . 109.4 ?
H20G C20C H20I . . 109.5 ?
H20H C20C H20I . . 109.5 ?
C3D O1D H1D . . 109.5 ?
C18D O2D H2OD . . 107.3 ?
C13D O3D C9D . . 112.96(11) ?
C16D O4D Na3 . . 122.05(9) ?
C16D O4D H4OD . . 108.7 ?
Na3 O4D H4OD . . 111.2 ?
C15D O5D Na3 . . 131.29(10) ?
C15D O5D Na2 . . 133.64(10) ?
Na3 O5D Na2 . . 94.48(5) ?
C2D C1D C10D . . 113.46(13) ?
C2D C1D H1D1 . . 108.9 ?
C10D C1D H1D1 . . 108.9 ?
C2D C1D H1D2 . . 108.9 ?
C10D C1D H1D2 . . 108.9 ?
H1D1 C1D H1D2 . . 107.7 ?
C3D C2D C1D . . 110.22(12) ?
C3D C2D H2D1 . . 109.6 ?
C1D C2D H2D1 . . 109.6 ?
C3D C2D H2D2 . . 109.6 ?
C1D C2D H2D2 . . 109.6 ?
H2D1 C2D H2D2 . . 108.1 ?
O1D C3D C2D . . 108.32(12) ?
O1D C3D C4D . . 112.24(12) ?
C2D C3D C4D . . 112.48(13) ?
O1D C3D H3D . . 107.9 ?
C2D C3D H3D . . 107.9 ?
C4D C3D H3D . . 107.9 ?
C19D C4D C18D . . 104.22(12) ?
C19D C4D C3D . . 111.32(12) ?
C18D C4D C3D . . 108.03(12) ?
C19D C4D C5D . . 113.86(13) ?
C18D C4D C5D . . 110.26(12) ?
C3D C4D C5D . . 108.93(12) ?
C6D C5D C4D . . 113.61(12) ?
C6D C5D C10D . . 111.17(12) ?
C4D C5D C10D . . 115.70(12) ?
C6D C5D H5D . . 105.0 ?
C4D C5D H5D . . 105.1 ?
C10D C5D H5D . . 105.0 ?
C7D C6D C5D . . 111.09(13) ?
C7D C6D H6D1 . . 109.4 ?
C5D C6D H6D1 . . 109.4 ?
C7D C6D H6D2 . . 109.5 ?
C5D C6D H6D2 . . 109.5 ?
H6D1 C6D H6D2 . . 108.0 ?
C6D C7D C8D . . 112.15(14) ?
C6D C7D H7D1 . . 109.2 ?
C8D C7D H7D1 . . 109.1 ?
C6D C7D H7D2 . . 109.2 ?
C8D C7D H7D2 . . 109.2 ?
H7D1 C7D H7D2 . . 107.9 ?
C7D C8D C17D . . 109.96(14) ?
C7D C8D C9D . . 110.50(13) ?
C17D C8D C9D . . 115.00(14) ?
C7D C8D H8D . . 107.0 ?
C17D C8D H8D . . 107.0 ?
C9D C8D H8D . . 107.0 ?
O3D C9D C11D . . 104.50(12) ?
O3D C9D C8D . . 108.72(12) ?
C11D C9D C8D . . 111.83(13) ?
O3D C9D C10D . . 108.22(11) ?
C11D C9D C10D . . 114.12(12) ?
C8D C9D C10D . . 109.17(12) ?
C1D C10D C20D . . 108.00(13) ?
C1D C10D C5D . . 107.86(12) ?
C20D C10D C5D . . 114.09(13) ?
C1D C10D C9D . . 110.64(12) ?
C20D C10D C9D . . 107.63(12) ?
C5D C10D C9D . . 108.62(11) ?
C12D C11D C9D . . 105.32(12) ?
C12D C11D H11G . . 110.6 ?
C9D C11D H11G . . 110.6 ?
C12D C11D H11H . . 110.8 ?
C9D C11D H11H . . 110.7 ?
H11G C11D H11H . . 108.8 ?
C13D C12D C11D . . 104.48(12) ?
C13D C12D H12G . . 110.8 ?
C11D C12D H12G . . 110.9 ?
C13D C12D H12H . . 110.9 ?
C11D C12D H12H . . 110.8 ?
H12G C12D H12H . . 108.9 ?
O3D C13D C16D . . 108.43(12) ?
O3D C13D C12D . . 105.80(12) ?
C16D C13D C12D . . 109.94(13) ?
O3D C13D C14D . . 105.55(11) ?
C16D C13D C14D . . 110.59(13) ?
C12D C13D C14D . . 116.08(13) ?
C15D C14D C13D . . 115.30(13) ?
C15D C14D H14G . . 108.4 ?
C13D C14D H14G . . 108.4 ?
C15D C14D H14H . . 108.5 ?
C13D C14D H14H . . 108.5 ?
H14G C14D H14H . . 107.5 ?
O5D C15D O6D . . 123.45(14) ?
O5D C15D C14D . . 118.19(13) ?
O6D C15D C14D . . 118.36(14) ?
O4D C16D C13D . . 113.30(12) ?
O4D C16D H16G . . 108.9 ?
C13D C16D H16G . . 108.9 ?
O4D C16D H16H . . 109.0 ?
C13D C16D H16H . . 108.9 ?
H16G C16D H16H . . 107.7 ?
C8D C17D H17J . . 109.4 ?
C8D C17D H17K . . 109.5 ?
H17J C17D H17K . . 109.5 ?
C8D C17D H17L . . 109.5 ?
H17J C17D H17L . . 109.5 ?
H17K C17D H17L . . 109.5 ?
O2D C18D C4D . . 114.52(12) ?
O2D C18D H18G . . 108.6 ?
C4D C18D H18G . . 108.6 ?
O2D C18D H18H . . 108.7 ?
C4D C18D H18H . . 108.6 ?
H18G C18D H18H . . 107.6 ?
C4D C19D H19J . . 109.4 ?
C4D C19D H19K . . 109.5 ?
H19J C19D H19K . . 109.5 ?
C4D C19D H19L . . 109.5 ?
H19J C19D H19L . . 109.5 ?
H19K C19D H19L . . 109.5 ?
C10D C20D H20J . . 109.5 ?
C10D C20D H20K . . 109.5 ?
H20J C20D H20K . . 109.5 ?
C10D C20D H20L . . 109.5 ?
H20J C20D H20L . . 109.5 ?
H20K C20D H20L . . 109.5 ?
C1E N1E C2E . . 120.43(18) ?
C1E N1E C3E . . 121.65(17) ?
C2E N1E C3E . . 117.86(18) ?
O1E C1E N1E . . 125.55(18) ?
O1E C1E H1E . . 117.2 ?
N1E C1E H1E . . 117.2 ?
N1E C2E H2E1 . . 109.3 ?
N1E C2E H2E2 . . 109.6 ?
H2E1 C2E H2E2 . . 109.4 ?
N1E C2E H2E3 . . 109.6 ?
H2E1 C2E H2E3 . . 109.5 ?
H2E2 C2E H2E3 . . 109.5 ?
N1E C3E H3E1 . . 109.4 ?
N1E C3E H3E2 . . 109.7 ?
H3E1 C3E H3E2 . . 109.5 ?
N1E C3E H3E3 . . 109.3 ?
H3E1 C3E H3E3 . . 109.5 ?
H3E2 C3E H3E3 . . 109.5 ?
C1F O1F Na4 . . 129.28(14) ?
C1F N1F C3F . . 121.89(18) ?
C1F N1F C2F . . 121.39(18) ?
C3F N1F C2F . . 116.67(17) ?
O1F C1F N1F . . 126.19(19) ?
O1F C1F H1F . . 116.9 ?
N1F C1F H1F . . 116.9 ?
N1F C2F H2F1 . . 109.5 ?
N1F C2F H2F2 . . 109.4 ?
H2F1 C2F H2F2 . . 109.5 ?
N1F C2F H2F3 . . 109.5 ?
H2F1 C2F H2F3 . . 109.5 ?
H2F2 C2F H2F3 . . 109.4 ?
N1F C3F H3F1 . . 109.5 ?
N1F C3F H3F2 . . 109.4 ?
H3F1 C3F H3F2 . . 109.5 ?
N1F C3F H3F3 . . 109.4 ?
H3F1 C3F H3F3 . . 109.5 ?
H3F2 C3F H3F3 . . 109.5 ?
Na1 O1W H1W1 . . 98.2 ?
Na1 O1W H1W2 . . 111.7 ?
H1W1 O1W H1W2 . . 104.4 ?
Na1 O2W H2W1 . . 113.0 ?
Na1 O2W H2W2 . . 101.3 ?
H2W1 O2W H2W2 . . 104.5 ?
Na2 O3W Na1 . . 111.98(6) ?
Na2 O3W H3W1 . . 98.1 ?
Na1 O3W H3W1 . . 116.5 ?
Na2 O3W H3W2 . . 102.9 ?
Na1 O3W H3W2 . . 120.0 ?
H3W1 O3W H3W2 . . 104.4 ?
Na4 O4W Na2 1_455 . 138.21(6) ?
Na4 O4W H4W1 1_455 . 114.0 ?
Na2 O4W H4W1 . . 87.5 ?
Na4 O4W H4W2 1_455 . 104.3 ?
Na2 O4W H4W2 . . 104.1 ?
H4W1 O4W H4W2 . . 104.4 ?
Na2 O5W H5W1 . . 130.4 ?
Na2 O5W H5W2 . . 123.3 ?
H5W1 O5W H5W2 . . 104.4 ?
Na4 O6W H6W1 . . 127.0 ?
Na4 O6W H6W2 . . 125.0 ?
H6W1 O6W H6W2 . . 104.4 ?
H7W1 O7W H7W2 . . 104.4 ?
H8W1 O8W H8W2 . . 104.4 ?
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
Na1 O2B . 2.3488(16) y
Na1 O1W . 2.3917(18) y
Na1 O2W . 2.4151(16) y
Na1 O3W . 2.5605(16) y
Na1 O5B 1_455 2.6656(14) y
Na1 O6B 1_455 2.9399(15) y
Na1 H1W1 . 2.6504 ?
Na2 O5A . 2.2860(12) y
Na2 O5W . 2.3124(16) y
Na2 O2A 1_455 2.3841(13) y
Na2 O5D . 2.3928(13) y
Na2 O3W . 2.4779(15) y
Na2 O4W . 2.5377(14) y
Na2 H4W1 . 2.6402 ?
Na3 O5D . 2.3479(12) y
Na3 O5C . 2.3640(12) y
Na3 O5A . 2.4036(13) y
Na3 O4C . 2.5108(14) y
Na3 O4D . 2.5130(13) y
Na3 O5B . 2.5358(14) y
Na4 O1F . 2.2610(16) y
Na4 O4W 1_655 2.2782(14) y
Na4 O6W . 2.3304(15) y
Na4 O5C . 2.3856(13) y
Na4 O6C . 2.4619(14) y
Na4 C15C . 2.7342(18) ?
O1A C3A . 1.4311(18) ?
O1A H1A . 0.8200 ?
O2A C18A . 1.440(2) ?
O2A Na2 1_655 2.3841(13) ?
O2A H2OA . 0.8200 ?
O3A C13A . 1.4514(18) ?
O3A C9A . 1.4520(18) ?
O4A C16A . 1.423(2) ?
O4A H4A . 0.8200 ?
O5A C15A . 1.2518(19) ?
O6A C15A . 1.2633(19) ?
C1A C2A . 1.532(2) ?
C1A C10A . 1.535(2) ?
C1A H1A1 . 0.9699 ?
C1A H1A2 . 0.9702 ?
C2A C3A . 1.509(2) ?
C2A H2A1 . 0.9700 ?
C2A H2A2 . 0.9699 ?
C3A C4A . 1.539(2) ?
C3A H3A . 0.9797 ?
C4A C19A . 1.537(2) ?
C4A C18A . 1.553(2) ?
C4A C5A . 1.562(2) ?
C5A C6A . 1.525(2) ?
C5A C10A . 1.568(2) ?
C5A H5A . 0.9801 ?
C6A C7A . 1.528(2) ?
C6A H6A1 . 0.9700 ?
C6A H6A2 . 0.9701 ?
C7A C8A . 1.530(2) ?
C7A H7A1 . 0.9699 ?
C7A H7A2 . 0.9701 ?
C8A C17A . 1.531(2) ?
C8A C9A . 1.555(2) ?
C8A H8A . 0.9799 ?
C9A C11A . 1.540(2) ?
C9A C10A . 1.580(2) ?
C10A C20A . 1.542(2) ?
C11A C12A . 1.537(2) ?
C11A H11A . 0.9700 ?
C11A H11B . 0.9701 ?
C12A C13A . 1.530(2) ?
C12A H12A . 0.9703 ?
C12A H12B . 0.9700 ?
C13A C14A . 1.521(2) ?
C13A C16A . 1.528(2) ?
C14A C15A . 1.521(2) ?
C14A H14A . 0.9701 ?
C14A H14B . 0.9700 ?
C16A H16A . 0.9701 ?
C16A H16B . 0.9701 ?
C17A H17A . 0.9601 ?
C17A H17B . 0.9599 ?
C17A H17C . 0.9601 ?
C18A H18A . 0.9699 ?
C18A H18B . 0.9699 ?
C19A H19A . 0.9601 ?
C19A H19B . 0.9602 ?
C19A H19C . 0.9600 ?
C20A H20A . 0.9600 ?
C20A H20B . 0.9600 ?
C20A H20C . 0.9600 ?
O1B C3B . 1.4399(19) ?
O1B H1B . 0.8200 ?
O2B C18B . 1.423(2) ?
O2B H2OB . 0.8200 ?
O3B C9B . 1.4523(18) ?
O3B C13B . 1.4544(18) ?
O4B C16B . 1.428(2) ?
O4B H4B . 0.8200 ?
O5B C15B . 1.262(2) ?
O5B Na1 1_655 2.6656(14) ?
O6B C15B . 1.267(2) ?
O6B Na1 1_655 2.9399(15) ?
C1B C2B . 1.529(2) ?
C1B C10B . 1.539(2) ?
C1B H1B1 . 0.9700 ?
C1B H1B2 . 0.9696 ?
C2B C3B . 1.515(2) ?
C2B H2B1 . 0.9700 ?
C2B H2B2 . 0.9700 ?
C3B C4B . 1.536(2) ?
C3B H3B . 0.9800 ?
C4B C18B . 1.539(2) ?
C4B C19B . 1.542(2) ?
C4B C5B . 1.568(2) ?
C5B C6B . 1.530(2) ?
C5B C10B . 1.563(2) ?
C5B H5B . 0.9800 ?
C6B C7B . 1.526(2) ?
C6B H6B1 . 0.9700 ?
C6B H6B2 . 0.9700 ?
C7B C8B . 1.525(2) ?
C7B H7B1 . 0.9702 ?
C7B H7B2 . 0.9702 ?
C8B C17B . 1.532(2) ?
C8B C9B . 1.553(2) ?
C8B H8B . 0.9800 ?
C9B C11B . 1.539(2) ?
C9B C10B . 1.586(2) ?
C10B C20B . 1.545(2) ?
C11B C12B . 1.533(2) ?
C11B H11C . 0.9700 ?
C11B H11D . 0.9701 ?
C12B C13B . 1.534(2) ?
C12B H12C . 0.9699 ?
C12B H12D . 0.9699 ?
C13B C16B . 1.524(2) ?
C13B C14B . 1.531(2) ?
C14B C15B . 1.531(2) ?
C14B H14C . 0.9699 ?
C14B H14D . 0.9700 ?
C16B H16C . 0.9701 ?
C16B H16D . 0.9697 ?
C17B H17D . 0.9600 ?
C17B H17E . 0.9600 ?
C17B H17F . 0.9601 ?
C18B H18C . 0.9701 ?
C18B H18D . 0.9699 ?
C19B H19D . 0.9600 ?
C19B H19E . 0.9600 ?
C19B H19F . 0.9600 ?
C20B H20D . 0.9600 ?
C20B H20E . 0.9600 ?
C20B H20F . 0.9600 ?
O1C C3C . 1.4324(17) ?
O1C H1C . 0.8200 ?
O2C C18C . 1.433(2) ?
O2C H2OC . 0.8198 ?
O3C C13C . 1.4434(17) ?
O3C C9C . 1.4601(17) ?
O4C C16C . 1.427(2) ?
O4C H4OC . 0.8201 ?
O5C C15C . 1.265(2) ?
O6C C15C . 1.2616(19) ?
C1C C2C . 1.531(2) ?
C1C C10C . 1.538(2) ?
C1C H1C1 . 0.9700 ?
C1C H1C2 . 0.9699 ?
C2C C3C . 1.517(2) ?
C2C H2C1 . 0.9699 ?
C2C H2C2 . 0.9698 ?
C3C C4C . 1.547(2) ?
C3C H3C . 0.9800 ?
C4C C19C . 1.535(2) ?
C4C C18C . 1.546(2) ?
C4C C5C . 1.563(2) ?
C5C C6C . 1.537(2) ?
C5C C10C . 1.565(2) ?
C5C H5C . 0.9799 ?
C6C C7C . 1.526(2) ?
C6C H6C1 . 0.9699 ?
C6C H6C2 . 0.9700 ?
C7C C8C . 1.521(2) ?
C7C H7C1 . 0.9698 ?
C7C H7C2 . 0.9699 ?
C8C C17C . 1.531(2) ?
C8C C9C . 1.551(2) ?
C8C H8C . 0.9800 ?
C9C C11C . 1.540(2) ?
C9C C10C . 1.582(2) ?
C10C C20C . 1.549(2) ?
C11C C12C . 1.533(2) ?
C11C H11E . 0.9700 ?
C11C H11F . 0.9700 ?
C12C C13C . 1.537(2) ?
C12C H12E . 0.9700 ?
C12C H12F . 0.9700 ?
C13C C16C . 1.530(2) ?
C13C C14C . 1.535(2) ?
C14C C15C . 1.520(2) ?
C14C H14E . 0.9699 ?
C14C H14F . 0.9699 ?
C16C H16E . 0.9698 ?
C16C H16F . 0.9701 ?
C17C H17G . 0.9599 ?
C17C H17H . 0.9601 ?
C17C H17I . 0.9595 ?
C18C H18E . 0.9700 ?
C18C H18F . 0.9698 ?
C19C H19G . 0.9600 ?
C19C H19H . 0.9599 ?
C19C H19I . 0.9602 ?
C20C H20G . 0.9600 ?
C20C H20H . 0.9597 ?
C20C H20I . 0.9599 ?
O1D C3D . 1.4366(17) ?
O1D H1D . 0.8200 ?
O2D C18D . 1.435(2) ?
O2D H2OD . 0.8200 ?
O3D C13D . 1.4493(17) ?
O3D C9D . 1.4573(18) ?
O4D C16D . 1.4175(19) ?
O4D H4OD . 0.8199 ?
O5D C15D . 1.244(2) ?
O6D C15D . 1.2810(19) ?
C1D C2D . 1.526(2) ?
C1D C10D . 1.544(2) ?
C1D H1D1 . 0.9701 ?
C1D H1D2 . 0.9699 ?
C2D C3D . 1.512(2) ?
C2D H2D1 . 0.9698 ?
C2D H2D2 . 0.9703 ?
C3D C4D . 1.546(2) ?
C3D H3D . 0.9800 ?
C4D C19D . 1.541(2) ?
C4D C18D . 1.542(2) ?
C4D C5D . 1.565(2) ?
C5D C6D . 1.537(2) ?
C5D C10D . 1.566(2) ?
C5D H5D . 0.9799 ?
C6D C7D . 1.525(2) ?
C6D H6D1 . 0.9698 ?
C6D H6D2 . 0.9700 ?
C7D C8D . 1.529(2) ?
C7D H7D1 . 0.9699 ?
C7D H7D2 . 0.9700 ?
C8D C17D . 1.530(2) ?
C8D C9D . 1.552(2) ?
C8D H8D . 0.9795 ?
C9D C11D . 1.543(2) ?
C9D C10D . 1.577(2) ?
C10D C20D . 1.544(2) ?
C11D C12D . 1.534(2) ?
C11D H11G . 0.9699 ?
C11D H11H . 0.9700 ?
C12D C13D . 1.532(2) ?
C12D H12G . 0.9702 ?
C12D H12H . 0.9699 ?
C13D C16D . 1.527(2) ?
C13D C14D . 1.534(2) ?
C14D C15D . 1.519(2) ?
C14D H14G . 0.9698 ?
C14D H14H . 0.9701 ?
C16D H16G . 0.9700 ?
C16D H16H . 0.9701 ?
C17D H17J . 0.9596 ?
C17D H17K . 0.9600 ?
C17D H17L . 0.9599 ?
C18D H18G . 0.9699 ?
C18D H18H . 0.9700 ?
C19D H19J . 0.9600 ?
C19D H19K . 0.9601 ?
C19D H19L . 0.9601 ?
C20D H20J . 0.9599 ?
C20D H20K . 0.9607 ?
C20D H20L . 0.9600 ?
O1E C1E . 1.218(2) ?
N1E C1E . 1.327(2) ?
N1E C2E . 1.443(3) ?
N1E C3E . 1.450(3) ?
C1E H1E . 0.9300 ?
C2E H2E1 . 0.9599 ?
C2E H2E2 . 0.9599 ?
C2E H2E3 . 0.9599 ?
C3E H3E1 . 0.9599 ?
C3E H3E2 . 0.9600 ?
C3E H3E3 . 0.9600 ?
O1F C1F . 1.220(3) ?
N1F C1F . 1.318(3) ?
N1F C3F . 1.446(3) ?
N1F C2F . 1.458(3) ?
C1F H1F . 0.9300 ?
C2F H2F1 . 0.9601 ?
C2F H2F2 . 0.9600 ?
C2F H2F3 . 0.9601 ?
C3F H3F1 . 0.9600 ?
C3F H3F2 . 0.9602 ?
C3F H3F3 . 0.9598 ?
O1W H1W1 . 0.8500 ?
O1W H1W2 . 0.8498 ?
O2W H2W1 . 0.8501 ?
O2W H2W2 . 0.8493 ?
O3W H3W1 . 0.8499 ?
O3W H3W2 . 0.8500 ?
O4W Na4 1_455 2.2782(14) ?
O4W H4W1 . 0.8501 ?
O4W H4W2 . 0.8499 ?
O5W H5W1 . 0.8500 ?
O5W H5W2 . 0.8500 ?
O6W H6W1 . 0.8500 ?
O6W H6W2 . 0.8498 ?
O7W H7W1 . 0.8501 ?
O7W H7W2 . 0.8501 ?
O8W H8W1 . 0.8499 ?
O8W H8W2 . 0.8499 ?
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
O2A H2OA O2W 1_655 0.82 2.14 2.8513(17) 145
O1A H1A O6A 1_655 0.82 1.98 2.7797(16) 166
O4A H4A O6B . 0.82 1.89 2.7066(17) 173
O2B H2OB O2D 1_455 0.82 1.99 2.7717(17) 160
O1B H1B O6B 1_455 0.82 2.02 2.8395(18) 174
O4B H4B O6A . 0.82 1.84 2.6347(16) 164
O4B H4B O5A . 0.82 2.66 3.2812(17) 134
O2C H2OC O6C 1_455 0.82 2.03 2.8200(17) 162
O1C H1C O6C 1_455 0.82 2.02 2.8198(17) 165
O4C H4OC O1E . 0.82 1.94 2.7494(18) 169
O2D H2OD O6D 1_655 0.82 1.90 2.6949(17) 162
O1D H1D O6D 1_655 0.82 2.06 2.8563(17) 166
O4D H4OD O6W . 0.82 2.14 2.8013(17) 138
O1W H1W1 O4A 1_455 0.85 1.97 2.717(2) 146
O1W H1W2 O4B . 0.85 2.60 3.173(2) 125
O2W H2W1 O3A 1_455 0.85 2.25 3.0748(17) 163
O2W H2W1 O4A 1_455 0.85 2.57 3.1303(18) 125
O2W H2W2 O5C 1_455 0.85 1.94 2.7856(17) 176
O3W H3W1 O4B . 0.85 1.95 2.7824(18) 166
O3W H3W1 O3B . 0.85 2.79 3.3375(18) 124
O4W H4W1 O6D . 0.85 1.96 2.8022(18) 169
O4W H4W1 O5D . 0.85 2.55 3.0552(16) 119
O4W H4W2 O1E . 0.85 2.11 2.9033(19) 156
O5W H5W1 O4C . 0.85 2.22 2.8571(19) 131
O5W H5W1 O3C . 0.85 2.50 3.2706(18) 152
O5W H5W2 O2C . 0.85 2.00 2.8224(18) 163
O6W H6W2 O2D . 0.85 2.13 2.9575(17) 163
O6W H6W1 O5B . 0.85 2.00 2.7872(17) 154
O7W H7W1 O1A . 0.85 2.09 2.9366(19) 175
O7W H7W2 O1C 1_654 0.85 2.11 2.9577(19) 175
O8W H8W2 O1B . 0.85 2.17 3.023(2) 176
O8W H8W1 O1D 1_354 0.85 2.19 3.027(2) 171
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
C10A C1A C2A C3A . . . . -61.75(18) ?
C1A C2A C3A O1A . . . . -176.19(13) ?
C1A C2A C3A C4A . . . . 59.19(18) ?
O1A C3A C4A C19A . . . . -45.47(17) ?
C2A C3A C4A C19A . . . . 76.44(17) ?
O1A C3A C4A C18A . . . . 70.60(16) ?
C2A C3A C4A C18A . . . . -167.49(13) ?
O1A C3A C4A C5A . . . . -171.99(12) ?
C2A C3A C4A C5A . . . . -50.08(17) ?
C19A C4A C5A C6A . . . . 51.39(17) ?
C3A C4A C5A C6A . . . . 176.92(13) ?
C18A C4A C5A C6A . . . . -66.30(17) ?
C19A C4A C5A C10A . . . . -80.30(17) ?
C3A C4A C5A C10A . . . . 45.23(18) ?
C18A C4A C5A C10A . . . . 162.01(13) ?
C4A C5A C6A C7A . . . . 166.18(13) ?
C10A C5A C6A C7A . . . . -59.06(17) ?
C5A C6A C7A C8A . . . . 54.88(18) ?
C6A C7A C8A C17A . . . . 175.67(14) ?
C6A C7A C8A C9A . . . . -55.12(18) ?
C13A O3A C9A C11A . . . . 9.44(15) ?
C13A O3A C9A C8A . . . . -109.92(13) ?
C13A O3A C9A C10A . . . . 131.32(12) ?
C7A C8A C9A O3A . . . . -58.60(16) ?
C17A C8A C9A O3A . . . . 66.91(17) ?
C7A C8A C9A C11A . . . . -173.34(13) ?
C17A C8A C9A C11A . . . . -47.83(18) ?
C7A C8A C9A C10A . . . . 58.77(16) ?
C17A C8A C9A C10A . . . . -175.72(13) ?
C2A C1A C10A C20A . . . . -71.14(16) ?
C2A C1A C10A C5A . . . . 53.51(16) ?
C2A C1A C10A C9A . . . . 169.50(12) ?
C6A C5A C10A C1A . . . . -179.46(12) ?
C4A C5A C10A C1A . . . . -46.78(17) ?
C6A C5A C10A C20A . . . . -58.76(16) ?
C4A C5A C10A C20A . . . . 73.92(17) ?
C6A C5A C10A C9A . . . . 61.77(15) ?
C4A C5A C10A C9A . . . . -165.55(13) ?
O3A C9A C10A C1A . . . . -59.61(15) ?
C11A C9A C10A C1A . . . . 55.55(17) ?
C8A C9A C10A C1A . . . . -178.27(12) ?
O3A C9A C10A C20A . . . . -178.33(12) ?
C11A C9A C10A C20A . . . . -63.17(16) ?
C8A C9A C10A C20A . . . . 63.01(15) ?
O3A C9A C10A C5A . . . . 57.69(14) ?
C11A C9A C10A C5A . . . . 172.85(13) ?
C8A C9A C10A C5A . . . . -60.97(15) ?
O3A C9A C11A C12A . . . . -23.53(15) ?
C8A C9A C11A C12A . . . . 94.38(15) ?
C10A C9A C11A C12A . . . . -140.48(13) ?
C9A C11A C12A C13A . . . . 28.59(16) ?
C9A O3A C13A C14A . . . . 132.02(13) ?
C9A O3A C13A C16A . . . . -108.44(14) ?
C9A O3A C13A C12A . . . . 8.61(16) ?
C11A C12A C13A O3A . . . . -22.89(16) ?
C11A C12A C13A C14A . . . . -137.83(14) ?
C11A C12A C13A C16A . . . . 94.57(15) ?
O3A C13A C14A C15A . . . . -175.72(13) ?
C16A C13A C14A C15A . . . . 66.27(19) ?
C12A C13A C14A C15A . . . . -59.9(2) ?
C13A C14A C15A O5A . . . . -176.36(14) ?
C13A C14A C15A O6A . . . . 2.8(2) ?
O3A C13A C16A O4A . . . . -51.79(17) ?
C14A C13A C16A O4A . . . . 62.89(17) ?
C12A C13A C16A O4A . . . . -166.72(13) ?
C19A C4A C18A O2A . . . . 174.20(13) ?
C3A C4A C18A O2A . . . . 54.87(17) ?
C5A C4A C18A O2A . . . . -63.86(17) ?
C10B C1B C2B C3B . . . . -59.07(19) ?
C1B C2B C3B O1B . . . . -177.61(14) ?
C1B C2B C3B C4B . . . . 58.35(19) ?
O1B C3B C4B C18B . . . . 65.78(16) ?
C2B C3B C4B C18B . . . . -172.34(13) ?
O1B C3B C4B C19B . . . . -48.73(18) ?
C2B C3B C4B C19B . . . . 73.15(18) ?
O1B C3B C4B C5B . . . . -175.85(12) ?
C2B C3B C4B C5B . . . . -53.97(17) ?
C3B C4B C5B C6B . . . . -176.20(13) ?
C18B C4B C5B C6B . . . . -58.57(18) ?
C19B C4B C5B C6B . . . . 58.71(18) ?
C3B C4B C5B C10B . . . . 52.95(17) ?
C18B C4B C5B C10B . . . . 170.58(14) ?
C19B C4B C5B C10B . . . . -72.14(18) ?
C10B C5B C6B C7B . . . . -57.30(17) ?
C4B C5B C6B C7B . . . . 169.80(13) ?
C5B C6B C7B C8B . . . . 57.76(17) ?
C6B C7B C8B C17B . . . . 172.11(14) ?
C6B C7B C8B C9B . . . . -59.28(17) ?
C13B O3B C9B C11B . . . . 6.25(16) ?
C13B O3B C9B C8B . . . . -113.34(13) ?
C13B O3B C9B C10B . . . . 127.62(13) ?
C7B C8B C9B O3B . . . . -59.43(16) ?
C17B C8B C9B O3B . . . . 66.16(17) ?
C7B C8B C9B C11B . . . . -174.47(12) ?
C17B C8B C9B C11B . . . . -48.89(18) ?
C7B C8B C9B C10B . . . . 59.36(16) ?
C17B C8B C9B C10B . . . . -175.05(13) ?
C2B C1B C10B C20B . . . . -69.42(16) ?
C2B C1B C10B C5B . . . . 54.53(17) ?
C2B C1B C10B C9B . . . . 171.89(13) ?
C6B C5B C10B C1B . . . . 175.55(13) ?
C4B C5B C10B C1B . . . . -52.94(17) ?
C6B C5B C10B C20B . . . . -63.43(17) ?
C4B C5B C10B C20B . . . . 68.07(18) ?
C6B C5B C10B C9B . . . . 57.08(16) ?
C4B C5B C10B C9B . . . . -171.42(13) ?
O3B C9B C10B C1B . . . . -56.23(15) ?
C11B C9B C10B C1B . . . . 60.14(16) ?
C8B C9B C10B C1B . . . . -174.27(12) ?
O3B C9B C10B C20B . . . . -175.54(12) ?
C11B C9B C10B C20B . . . . -59.18(17) ?
C8B C9B C10B C20B . . . . 66.42(16) ?
O3B C9B C10B C5B . . . . 60.44(15) ?
C11B C9B C10B C5B . . . . 176.80(13) ?
C8B C9B C10B C5B . . . . -57.60(15) ?
O3B C9B C11B C12B . . . . -20.81(16) ?
C8B C9B C11B C12B . . . . 96.06(15) ?
C10B C9B C11B C12B . . . . -139.64(13) ?
C9B C11B C12B C13B . . . . 27.16(16) ?
C9B O3B C13B C16B . . . . -106.80(14) ?
C9B O3B C13B C14B . . . . 132.70(12) ?
C9B O3B C13B C12B . . . . 10.88(16) ?
C11B C12B C13B O3B . . . . -23.37(16) ?
C11B C12B C13B C16B . . . . 93.76(15) ?
C11B C12B C13B C14B . . . . -139.27(14) ?
O3B C13B C14B C15B . . . . -171.70(13) ?
C16B C13B C14B C15B . . . . 69.74(18) ?
C12B C13B C14B C15B . . . . -56.1(2) ?
C13B C14B C15B O5B . . . . -177.70(14) ?
C13B C14B C15B O6B . . . . 3.3(2) ?
O3B C13B C16B O4B . . . . -49.82(16) ?
C14B C13B C16B O4B . . . . 66.87(17) ?
C12B C13B C16B O4B . . . . -164.63(12) ?
C3B C4B C18B O2B . . . . 66.12(17) ?
C19B C4B C18B O2B . . . . -174.97(14) ?
C5B C4B C18B O2B . . . . -51.40(19) ?
C10C C1C C2C C3C . . . . -60.64(17) ?
C1C C2C C3C O1C . . . . -177.91(13) ?
C1C C2C C3C C4C . . . . 57.88(17) ?
O1C C3C C4C C19C . . . . -47.42(16) ?
C2C C3C C4C C19C . . . . 74.85(16) ?
O1C C3C C4C C18C . . . . 67.01(15) ?
C2C C3C C4C C18C . . . . -170.72(12) ?
O1C C3C C4C C5C . . . . -174.23(11) ?
C2C C3C C4C C5C . . . . -51.96(16) ?
C19C C4C C5C C6C . . . . 54.66(17) ?
C18C C4C C5C C6C . . . . -62.75(16) ?
C3C C4C C5C C6C . . . . -179.70(12) ?
C19C C4C C5C C10C . . . . -76.02(17) ?
C18C C4C C5C C10C . . . . 166.58(13) ?
C3C C4C C5C C10C . . . . 49.62(16) ?
C4C C5C C6C C7C . . . . 170.38(13) ?
C10C C5C C6C C7C . . . . -56.78(17) ?
C5C C6C C7C C8C . . . . 56.37(18) ?
C6C C7C C8C C17C . . . . 173.98(14) ?
C6C C7C C8C C9C . . . . -57.90(18) ?
C13C O3C C9C C11C . . . . 9.88(15) ?
C13C O3C C9C C8C . . . . -109.87(13) ?
C13C O3C C9C C10C . . . . 131.01(12) ?
C7C C8C C9C O3C . . . . -59.32(16) ?
C17C C8C C9C O3C . . . . 65.97(17) ?
C7C C8C C9C C11C . . . . -174.30(13) ?
C17C C8C C9C C11C . . . . -49.02(18) ?
C7C C8C C9C C10C . . . . 58.87(16) ?
C17C C8C C9C C10C . . . . -175.84(13) ?
C2C C1C C10C C20C . . . . -67.96(16) ?
C2C C1C C10C C5C . . . . 55.96(16) ?
C2C C1C C10C C9C . . . . 173.97(12) ?
C6C C5C C10C C1C . . . . 177.10(12) ?
C4C C5C C10C C1C . . . . -51.33(16) ?
C6C C5C C10C C20C . . . . -62.02(16) ?
C4C C5C C10C C20C . . . . 69.55(17) ?
C6C C5C C10C C9C . . . . 57.55(15) ?
C4C C5C C10C C9C . . . . -170.88(12) ?
O3C C9C C10C C1C . . . . -56.95(15) ?
C11C C9C C10C C1C . . . . 58.35(16) ?
C8C C9C C10C C1C . . . . -175.72(12) ?
O3C C9C C10C C20C . . . . -175.85(12) ?
C11C C9C C10C C20C . . . . -60.55(17) ?
C8C C9C C10C C20C . . . . 65.38(15) ?
O3C C9C C10C C5C . . . . 60.70(15) ?
C11C C9C C10C C5C . . . . 176.00(13) ?
C8C C9C C10C C5C . . . . -58.07(15) ?
O3C C9C C11C C12C . . . . -22.14(15) ?
C8C C9C C11C C12C . . . . 95.67(15) ?
C10C C9C C11C C12C . . . . -139.63(13) ?
C9C C11C C12C C13C . . . . 25.90(16) ?
C9C O3C C13C C16C . . . . -111.85(13) ?
C9C O3C C13C C14C . . . . 129.77(12) ?
C9C O3C C13C C12C . . . . 6.43(15) ?
C11C C12C C13C O3C . . . . -20.03(15) ?
C11C C12C C13C C16C . . . . 98.12(15) ?
C11C C12C C13C C14C . . . . -137.29(14) ?
O3C C13C C14C C15C . . . . 167.55(12) ?
C16C C13C C14C C15C . . . . 49.32(17) ?
C12C C13C C14C C15C . . . . -75.26(18) ?
C13C C14C C15C O6C . . . . 65.40(19) ?
C13C C14C C15C O5C . . . . -114.79(16) ?
C13C C14C C15C Na4 . . . . -32.9(5) ?
O3C C13C C16C O4C . . . . -62.06(15) ?
C14C C13C C16C O4C . . . . 54.09(16) ?
C12C C13C C16C O4C . . . . -178.03(12) ?
C19C C4C C18C O2C . . . . 174.32(13) ?
C3C C4C C18C O2C . . . . 55.48(16) ?
C5C C4C C18C O2C . . . . -62.97(16) ?
C10D C1D C2D C3D . . . . -59.64(17) ?
C1D C2D C3D O1D . . . . -176.30(13) ?
C1D C2D C3D C4D . . . . 59.05(17) ?
O1D C3D C4D C19D . . . . -50.15(16) ?
C2D C3D C4D C19D . . . . 72.32(16) ?
O1D C3D C4D C18D . . . . 63.70(15) ?
C2D C3D C4D C18D . . . . -173.83(12) ?
O1D C3D C4D C5D . . . . -176.52(12) ?
C2D C3D C4D C5D . . . . -54.05(16) ?
C19D C4D C5D C6D . . . . 56.58(17) ?
C18D C4D C5D C6D . . . . -60.15(17) ?
C3D C4D C5D C6D . . . . -178.53(12) ?
C19D C4D C5D C10D . . . . -73.79(17) ?
C18D C4D C5D C10D . . . . 169.48(13) ?
C3D C4D C5D C10D . . . . 51.10(16) ?
C4D C5D C6D C7D . . . . 171.40(13) ?
C10D C5D C6D C7D . . . . -56.01(17) ?
C5D C6D C7D C8D . . . . 55.47(19) ?
C6D C7D C8D C17D . . . . 174.58(14) ?
C6D C7D C8D C9D . . . . -57.41(18) ?
C13D O3D C9D C11D . . . . 8.75(15) ?
C13D O3D C9D C8D . . . . -110.81(13) ?
C13D O3D C9D C10D . . . . 130.72(12) ?
C7D C8D C9D O3D . . . . -58.83(16) ?
C17D C8D C9D O3D . . . . 66.37(17) ?
C7D C8D C9D C11D . . . . -173.71(13) ?
C17D C8D C9D C11D . . . . -48.51(19) ?
C7D C8D C9D C10D . . . . 59.04(16) ?
C17D C8D C9D C10D . . . . -175.76(13) ?
C2D C1D C10D C20D . . . . -69.94(16) ?
C2D C1D C10D C5D . . . . 53.81(16) ?
C2D C1D C10D C9D . . . . 172.49(12) ?
C6D C5D C10D C1D . . . . 177.88(12) ?
C4D C5D C10D C1D . . . . -50.59(16) ?
C6D C5D C10D C20D . . . . -62.14(17) ?
C4D C5D C10D C20D . . . . 69.39(17) ?
C6D C5D C10D C9D . . . . 57.92(16) ?
C4D C5D C10D C9D . . . . -170.55(12) ?
O3D C9D C10D C1D . . . . -59.03(15) ?
C11D C9D C10D C1D . . . . 56.84(16) ?
C8D C9D C10D C1D . . . . -177.21(12) ?
O3D C9D C10D C20D . . . . -176.82(12) ?
C11D C9D C10D C20D . . . . -60.95(17) ?
C8D C9D C10D C20D . . . . 65.00(16) ?
O3D C9D C10D C5D . . . . 59.19(15) ?
C11D C9D C10D C5D . . . . 175.06(13) ?
C8D C9D C10D C5D . . . . -58.99(15) ?
O3D C9D C11D C12D . . . . -21.86(16) ?
C8D C9D C11D C12D . . . . 95.58(15) ?
C10D C9D C11D C12D . . . . -139.88(13) ?
C9D C11D C12D C13D . . . . 26.59(16) ?
C9D O3D C13D C16D . . . . -109.88(13) ?
C9D O3D C13D C12D . . . . 8.01(16) ?
C9D O3D C13D C14D . . . . 131.59(12) ?
C11D C12D C13D O3D . . . . -21.39(16) ?
C11D C12D C13D C16D . . . . 95.49(15) ?
C11D C12D C13D C14D . . . . -138.06(14) ?
O3D C13D C14D C15D . . . . 165.28(12) ?
C16D C13D C14D C15D . . . . 48.21(17) ?
C12D C13D C14D C15D . . . . -77.91(18) ?
C13D C14D C15D O5D . . . . -101.43(17) ?
C13D C14D C15D O6D . . . . 79.17(18) ?
O3D C13D C16D O4D . . . . -54.97(16) ?
C12D C13D C16D O4D . . . . -170.19(12) ?
C14D C13D C16D O4D . . . . 60.32(16) ?
C19D C4D C18D O2D . . . . 172.40(13) ?
C3D C4D C18D O2D . . . . 53.92(16) ?
C5D C4D C18D O2D . . . . -65.02(17) ?
C2E N1E C1E O1E . . . . 2.7(3) ?
C3E N1E C1E O1E . . . . 179.8(2) ?
C3F N1F C1F O1F . . . . -2.4(3) ?
C2F N1F C1F O1F . . . . -180.0(2) ?
