#------------------------------------------------------------------------------
#$Date: 2016-08-12 17:42:45 +0300 (Fri, 12 Aug 2016) $
#$Revision: 185782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119148
loop_
_publ_author_name
'Guo-Hong Ning'
'Kazuki Matsumura'
'Yasuhide Inokuma'
'Makoto Fujita'
_publ_section_title
;
 A saccharide-based crystalline sponge for hydrophilic guests
;
_journal_name_full               Chem.Commun.
_journal_page_first              7013
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety
;
2(C18 H25 Na O12), 1.042(C4 H10 O), H2 O, 1.958(O)
;
_chemical_formula_sum            'C40.17 H62.43 Na2 O28'
_chemical_formula_weight         1039.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.224(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.60580(10)
_cell_length_b                   24.8860(4)
_cell_length_c                   14.6272(3)
_cell_measurement_reflns_used    13750
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.98
_cell_measurement_theta_min      3.09
_cell_volume                     2350.08(9)
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_collection       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14173
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         72.215
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1099
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 2224 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²+1.5687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.543
_reflns_number_gt                6567
_reflns_number_total             6889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03026b2.cif
_cod_data_source_block           SP
_cod_database_code               7119148
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1785(5) 0.17010(13) 0.4285(2) 0.0222(7) Uani 1 1 d . . . . .
C1 C -0.2704(8) 0.19441(19) 0.3422(3) 0.0230(10) Uani 1 1 d . . . . .
H1 H -0.1689 0.1932 0.3003 0.028 Uiso 1 1 calc R U . . .
C2 C -0.4678(8) 0.16532(18) 0.2936(3) 0.0221(10) Uani 1 1 d . . . . .
H2 H -0.5378 0.1858 0.2368 0.026 Uiso 1 1 calc R U . . .
C3 C -0.6149(8) 0.15842(19) 0.3603(3) 0.0208(9) Uani 1 1 d . . . . .
H3 H -0.6618 0.1947 0.3767 0.025 Uiso 1 1 calc R U . . .
C4 C -0.5007(7) 0.13115(19) 0.4487(3) 0.0199(9) Uani 1 1 d . . . . .
H4 H -0.4481 0.0957 0.4315 0.024 Uiso 1 1 calc R U . . .
C5 C -0.3153(8) 0.16595(18) 0.4933(3) 0.0209(10) Uani 1 1 d . . . . .
H5 H -0.3645 0.2026 0.5065 0.025 Uiso 1 1 calc R U . . .
C6 C -0.1836(8) 0.1426(2) 0.5822(3) 0.0242(10) Uani 1 1 d . . . . .
H6 H -0.0591 0.1652 0.6029 0.029 Uiso 1 1 calc R U . . .
H6A H -0.2637 0.1428 0.6323 0.029 Uiso 1 1 calc R U . . .
O2 O -0.3246(6) 0.24895(13) 0.3533(3) 0.0267(8) Uani 1 1 d . . . . .
O3 O -0.7926(6) 0.12729(15) 0.3186(2) 0.0278(8) Uani 1 1 d . . . . .
H3A H -0.8413 0.1388 0.2644 0.042 Uiso 1 1 calc R U . . .
O4 O -0.6373(5) 0.12193(14) 0.5105(2) 0.0241(7) Uani 1 1 d . . . . .
H4A H -0.5959 0.0953 0.5446 0.036 Uiso 1 1 calc R U . . .
O5 O -0.1217(5) 0.08902(14) 0.5676(2) 0.0234(7) Uani 1 1 d . . . . .
H5A H -0.2228 0.0682 0.5652 0.035 Uiso 1 1 calc R U . . .
C7 C -0.1628(8) 0.2858(2) 0.3659(3) 0.0254(10) Uani 1 1 d . . . . .
C8 C -0.2185(8) 0.3394(2) 0.3537(3) 0.0223(10) Uani 1 1 d . . . . .
H8 H -0.3606 0.3493 0.3397 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0651(8) 0.37895(19) 0.3619(3) 0.0220(10) Uani 1 1 d . . . . .
H9 H -0.1028 0.4157 0.3529 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1404(8) 0.3644(2) 0.3830(3) 0.0256(10) Uani 1 1 d . . . . .
C11 C 0.1961(9) 0.3109(2) 0.3977(4) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.3381 0.3010 0.4130 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0437(10) 0.2718(2) 0.3899(5) 0.0384(13) Uani 1 1 d . . . . .
H12 H 0.0817 0.2352 0.4012 0.046 Uiso 1 1 calc R U . . .
O6 O 0.2003(5) 0.46648(13) 0.4819(2) 0.0218(7) Uani 1 1 d . . . . .
C13 C 0.2678(8) 0.45512(19) 0.3990(3) 0.0223(10) Uani 1 1 d . . . . .
H13 H 0.1583 0.4667 0.3443 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4700(7) 0.48461(19) 0.3956(3) 0.0202(9) Uani 1 1 d . . . . .
H14 H 0.5200 0.4712 0.3398 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6345(8) 0.47015(19) 0.4836(3) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.6778 0.4319 0.4789 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5531(8) 0.47718(19) 0.5728(3) 0.0231(10) Uani 1 1 d . . . . .
H16 H 0.5437 0.5164 0.5865 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3421(7) 0.4512(2) 0.5666(3) 0.0213(10) Uani 1 1 d . . . . .
H17 H 0.3591 0.4112 0.5671 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2420(8) 0.4672(2) 0.6462(3) 0.0260(10) Uani 1 1 d . . . . .
H18 H 0.1093 0.4476 0.6402 0.031 Uiso 1 1 calc R U . . .
H18A H 0.3332 0.4562 0.7060 0.031 Uiso 1 1 calc R U . . .
O7 O 0.3078(5) 0.39933(13) 0.3901(2) 0.0245(7) Uani 1 1 d . . . . .
O8 O 0.4367(5) 0.53992(13) 0.3846(2) 0.0201(7) Uani 1 1 d . . . . .
H45 H 0.3299 0.5485 0.4037 0.030 Uiso 1 1 calc R U . . .
O9 O 0.8110(5) 0.50415(14) 0.4897(2) 0.0255(7) Uani 1 1 d . . . . .
O10 O 0.6980(6) 0.45224(16) 0.6469(2) 0.0308(8) Uani 1 1 d . . . . .
H10 H 0.7977 0.4400 0.6260 0.046 Uiso 1 1 calc R U . . .
O11 O 0.2033(5) 0.52352(15) 0.6486(2) 0.0281(8) Uani 1 1 d . . . . .
H11A H 0.3057 0.5388 0.6825 0.042 Uiso 1 1 calc R U . . .
O12 O 0.7256(5) 0.22434(14) 0.0230(2) 0.0232(7) Uani 1 1 d . . . . .
C19 C 0.8574(8) 0.2402(2) 0.1082(3) 0.0245(10) Uani 1 1 d . . . . .
H19 H 0.7886 0.2313 0.1610 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0684(8) 0.21196(19) 0.1248(3) 0.0233(10) Uani 1 1 d . . . . .
H20 H 1.1608 0.2285 0.1807 0.028 Uiso 1 1 calc R U . . .
C21 C 1.1627(8) 0.2221(2) 0.0392(3) 0.0255(10) Uani 1 1 d . . . . .
H21 H 1.1953 0.2612 0.0366 0.031 Uiso 1 1 calc R U . . .
C22 C 1.0182(8) 0.2064(2) -0.0511(3) 0.0267(11) Uani 1 1 d . . . . .
H22 H 0.9994 0.1665 -0.0513 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8083(8) 0.2325(2) -0.0604(3) 0.0247(10) Uani 1 1 d . . . . .
H23 H 0.8223 0.2720 -0.0706 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6423(8) 0.2095(2) -0.1410(3) 0.0276(11) Uani 1 1 d . . . . .
H24 H 0.5140 0.2311 -0.1479 0.033 Uiso 1 1 calc R U . . .
H24A H 0.6917 0.2122 -0.2002 0.033 Uiso 1 1 calc R U . . .
O13 O 0.5976(6) 0.15491(15) -0.1245(2) 0.0287(8) Uani 1 1 d . . . . .
H13A H 0.6451 0.1351 -0.1614 0.043 Uiso 1 1 calc R U . . .
O14 O 0.8972(6) 0.29630(14) 0.1092(2) 0.0272(8) Uani 1 1 d . . . . .
O15 O 1.0423(5) 0.15746(13) 0.1437(2) 0.0213(7) Uani 1 1 d . . . . .
H15A H 1.0846 0.1386 0.1039 0.032 Uiso 1 1 calc R U . . .
O16 O 1.3521(5) 0.19230(15) 0.0519(2) 0.0279(8) Uani 1 1 d . . . . .
H16A H 1.4412 0.2105 0.0322 0.042 Uiso 1 1 calc R U . . .
O17 O 1.1020(6) 0.22085(19) -0.1301(3) 0.0386(10) Uani 1 1 d . . . . .
H17A H 1.2184 0.2063 -0.1257 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7322(8) 0.3308(2) 0.1089(3) 0.0269(11) Uani 1 1 d . . . . .
C26 C 0.5474(8) 0.3169(2) 0.1323(3) 0.0246(10) Uani 1 1 d . . . . .
H26 H 0.5230 0.2807 0.1473 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3963(8) 0.3558(2) 0.1340(3) 0.0256(10) Uani 1 1 d . . . . .
H27 H 0.2702 0.3460 0.1509 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4291(8) 0.4081(2) 0.1112(4) 0.0289(11) Uani 1 1 d . . . . .
C29 C 0.6144(10) 0.4219(2) 0.0872(5) 0.0468(16) Uani 1 1 d . . . . .
H29 H 0.6371 0.4579 0.0704 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7665(10) 0.3837(2) 0.0872(5) 0.0418(15) Uani 1 1 d . . . . .
H30 H 0.8945 0.3938 0.0723 0.050 Uiso 1 1 calc R U . . .
O18 O 0.3569(5) 0.52322(13) 0.0414(2) 0.0203(7) Uani 1 1 d . . . . .
C31 C 0.3323(8) 0.49904(19) 0.1263(3) 0.0224(10) Uani 1 1 d . . . . .
H31 H 0.4680 0.5007 0.1721 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1666(8) 0.52708(19) 0.1700(3) 0.0214(10) Uani 1 1 d . . . . .
H32 H 0.1279 0.5023 0.2174 0.026 Uiso 1 1 calc R U . . .
C33 C -0.0276(8) 0.5399(2) 0.0970(3) 0.0218(10) Uani 1 1 d . . . . .
H33 H -0.1030 0.5054 0.0783 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0242(7) 0.56496(18) 0.0103(3) 0.0185(9) Uani 1 1 d . . . . .
H34 H 0.0996 0.5995 0.0286 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1672(7) 0.52719(19) -0.0283(3) 0.0196(9) Uani 1 1 d . . . . .
H35 H 0.1015 0.4909 -0.0397 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2190(8) 0.5482(2) -0.1181(3) 0.0231(10) Uani 1 1 d . . . . .
H36 H 0.3248 0.5247 -0.1364 0.028 Uiso 1 1 calc R U . . .
H36A H 0.0933 0.5471 -0.1688 0.028 Uiso 1 1 calc R U . . .
O19 O 0.2725(5) 0.44434(13) 0.1127(2) 0.0267(7) Uani 1 1 d . . . . .
O20 O 0.2549(5) 0.57428(14) 0.2169(2) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.3070 0.5670 0.2730 0.037 Uiso 1 1 calc R U . . .
O21 O -0.1640(6) 0.57529(17) 0.1301(2) 0.0338(9) Uani 1 1 d . . . . .
H21A H -0.1131 0.5837 0.1859 0.051 Uiso 1 1 calc R U . . .
O22 O -0.1624(5) 0.57665(14) -0.0558(2) 0.0196(7) Uani 1 1 d . . . . .
O23 O 0.2958(5) 0.60224(13) -0.1071(2) 0.0228(7) Uani 1 1 d . . . . .
H23A H 0.1962 0.6236 -0.1099 0.034 Uiso 1 1 calc R U . . .
Na1 Na 0.0370(3) 0.08495(8) 0.43247(12) 0.0244(4) Uani 1 1 d . . . . .
Na2 Na 0.5702(3) 0.61069(8) 0.02162(12) 0.0241(4) Uani 1 1 d . . . . .
O1W O 0.2075(7) 0.0509(2) 0.7007(3) 0.0466(11) Uani 1 1 d D . . . .
H1W H 0.312(7) 0.060(3) 0.680(5) 0.070 Uiso 1 1 d D U . . .
H2W H 0.110(8) 0.057(3) 0.655(4) 0.070 Uiso 1 1 d D U . . .
O2W O 0.3274(7) 0.02373(18) 0.2200(3) 0.0455(10) Uani 1 1 d . . . . .
O30 O -0.4120(6) 0.11317(14) 0.2676(2) 0.0288(8) Uani 1 1 d . . . . .
H30A H -0.3618 0.1154 0.2196 0.043 Uiso 1 1 calc R U . . .
C101 C 0.592(5) 0.3815(17) 0.838(3) 0.23(2) Uani 0.568(10) 1 d D U P A -1
H37 H 0.7050 0.3554 0.8535 0.352 Uiso 0.568(10) 1 calc R U P A -1
H37A H 0.5628 0.3890 0.7708 0.352 Uiso 0.568(10) 1 calc R U P A -1
H37B H 0.6321 0.4149 0.8728 0.352 Uiso 0.568(10) 1 calc R U P A -1
C102 C 0.408(4) 0.3597(7) 0.8637(14) 0.103(6) Uani 0.568(10) 1 d D U P A -1
H38 H 0.3818 0.3250 0.8302 0.124 Uiso 0.568(10) 1 calc R U P A -1
H38A H 0.4503 0.3506 0.9310 0.124 Uiso 0.568(10) 1 calc R U P A -1
O101 O 0.241(3) 0.3806(7) 0.8550(9) 0.113(5) Uani 0.568(10) 1 d D U P A -1
C103 C 0.083(4) 0.3620(8) 0.8705(14) 0.103(6) Uani 0.568(10) 1 d D U P A -1
H39 H 0.1096 0.3556 0.9388 0.123 Uiso 0.568(10) 1 calc R U P A -1
H39A H 0.0674 0.3261 0.8407 0.123 Uiso 0.568(10) 1 calc R U P A -1
C104 C -0.120(5) 0.3866(11) 0.8465(19) 0.143(9) Uani 0.568(10) 1 d D U P A -1
H40 H -0.2217 0.3632 0.8668 0.214 Uiso 0.568(10) 1 calc R U P A -1
H40A H -0.1168 0.4215 0.8778 0.214 Uiso 0.568(10) 1 calc R U P A -1
H40B H -0.1593 0.3917 0.7786 0.214 Uiso 0.568(10) 1 calc R U P A -1
C201 C -0.500(4) 0.2867(11) 0.6325(16) 0.108(7) Uani 0.474(10) 1 d D U P B -3
H41 H -0.6204 0.3093 0.6067 0.162 Uiso 0.474(10) 1 calc R U P B -3
H41A H -0.5208 0.2508 0.6044 0.162 Uiso 0.474(10) 1 calc R U P B -3
H41B H -0.4854 0.2838 0.7004 0.162 Uiso 0.474(10) 1 calc R U P B -3
C202 C -0.306(4) 0.3118(9) 0.6108(16) 0.098(6) Uani 0.474(10) 1 d D U P B -3
H42 H -0.3231 0.3153 0.5422 0.117 Uiso 0.474(10) 1 calc R U P B -3
H42A H -0.2877 0.3482 0.6383 0.117 Uiso 0.474(10) 1 calc R U P B -3
O201 O -0.148(3) 0.2839(6) 0.6429(10) 0.091(5) Uani 0.474(10) 1 d D U P B -3
C203 C 0.012(4) 0.3035(11) 0.6242(16) 0.106(7) Uani 0.474(10) 1 d D U P B -3
H43 H 0.0425 0.3377 0.6590 0.127 Uiso 0.474(10) 1 calc R U P B -3
H43A H -0.0164 0.3123 0.5567 0.127 Uiso 0.474(10) 1 calc R U P B -3
C204 C 0.205(5) 0.2691(15) 0.646(2) 0.141(11) Uani 0.474(10) 1 d D U P B -3
H44 H 0.3203 0.2885 0.6285 0.211 Uiso 0.474(10) 1 calc R U P B -3
H44A H 0.2393 0.2610 0.7130 0.211 Uiso 0.474(10) 1 calc R U P B -3
H44B H 0.1801 0.2355 0.6104 0.211 Uiso 0.474(10) 1 calc R U P B -3
O3W O 0.019(3) 0.3281(6) 0.8005(9) 0.092(6) Uani 0.432(10) 1 d . . P A 2
O4W O 0.992(4) 0.3379(9) 0.7076(12) 0.162(9) Uani 0.526(10) 1 d . . P B 4
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'
O O 0.0492 0.0322 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 C5 114.0(4) . .
C1 O1 Na1 120.5(3) . .
C5 O1 Na1 110.5(2) . .
O1 C1 O2 112.2(4) . .
O1 C1 C2 112.0(4) . .
O2 C1 C2 107.1(4) . .
O1 C1 H1 108.5 . .
O2 C1 H1 108.5 . .
C2 C1 H1 108.5 . .
O30 C2 C3 107.7(4) . .
O30 C2 C1 108.2(4) . .
C3 C2 C1 110.6(4) . .
O30 C2 H2 110.1 . .
C3 C2 H2 110.1 . .
C1 C2 H2 110.1 . .
O3 C3 C4 109.7(4) . .
O3 C3 C2 111.4(4) . .
C4 C3 C2 109.1(4) . .
O3 C3 H3 108.9 . .
C4 C3 H3 108.9 . .
C2 C3 H3 108.9 . .
O4 C4 C3 110.3(4) . .
O4 C4 C5 112.2(3) . .
C3 C4 C5 108.7(4) . .
O4 C4 H4 108.5 . .
C3 C4 H4 108.5 . .
C5 C4 H4 108.5 . .
O1 C5 C6 105.3(4) . .
O1 C5 C4 108.4(3) . .
C6 C5 C4 114.2(4) . .
O1 C5 H5 109.6 . .
C6 C5 H5 109.6 . .
C4 C5 H5 109.6 . .
O5 C6 C5 111.1(4) . .
O5 C6 H6 109.4 . .
C5 C6 H6 109.4 . .
O5 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
H6 C6 H6A 108.0 . .
C7 O2 C1 116.1(4) . .
C3 O3 Na1 113.5(2) . 1_455
C3 O3 H3A 109.5 . .
Na1 O3 H3A 130.7 1_455 .
C4 O4 Na1 112.7(3) . 1_455
C4 O4 H4A 109.5 . .
Na1 O4 H4A 97.3 1_455 .
C6 O5 Na1 110.4(3) . .
C6 O5 H5A 109.5 . .
Na1 O5 H5A 114.6 . .
C12 C7 C8 119.9(5) . .
C12 C7 O2 123.9(5) . .
C8 C7 O2 116.2(4) . .
C7 C8 C9 119.9(5) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 119.8(5) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.2(5) . .
C9 C10 O7 125.7(5) . .
C11 C10 O7 114.1(5) . .
C10 C11 C12 119.9(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C7 C12 C11 120.3(5) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C13 O6 C17 115.0(3) . .
O6 C13 O7 111.9(4) . .
O6 C13 C14 111.7(4) . .
O7 C13 C14 106.5(4) . .
O6 C13 H13 108.9 . .
O7 C13 H13 108.9 . .
C14 C13 H13 108.9 . .
O8 C14 C13 111.0(4) . .
O8 C14 C15 113.1(4) . .
C13 C14 C15 109.0(4) . .
O8 C14 H14 107.9 . .
C13 C14 H14 107.9 . .
C15 C14 H14 107.9 . .
O9 C15 C16 108.1(4) . .
O9 C15 C14 109.6(4) . .
C16 C15 C14 112.0(4) . .
O9 C15 H15 109.0 . .
C16 C15 H15 109.0 . .
C14 C15 H15 109.0 . .
O10 C16 C17 108.6(4) . .
O10 C16 C15 107.4(4) . .
C17 C16 C15 112.6(4) . .
O10 C16 H16 109.4 . .
C17 C16 H16 109.4 . .
C15 C16 H16 109.4 . .
O6 C17 C18 106.4(4) . .
O6 C17 C16 111.1(4) . .
C18 C17 C16 112.7(4) . .
O6 C17 H17 108.8 . .
C18 C17 H17 108.8 . .
C16 C17 H17 108.8 . .
O11 C18 C17 112.9(4) . .
O11 C18 H18 109.0 . .
C17 C18 H18 109.0 . .
O11 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
H18 C18 H18A 107.8 . .
C10 O7 C13 117.1(4) . .
C14 O8 H45 109.5 . .
C15 O9 Na1 140.6(3) . 2_656
C16 O10 H10 109.5 . .
C18 O11 Na1 137.3(3) . 2_556
C18 O11 H11A 109.5 . .
Na1 O11 H11A 112.3 2_556 .
C19 O12 C23 115.4(4) . .
O12 C19 O14 111.2(4) . .
O12 C19 C20 112.3(4) . .
O14 C19 C20 106.8(4) . .
O12 C19 H19 108.8 . .
O14 C19 H19 108.8 . .
C20 C19 H19 108.8 . .
O15 C20 C21 114.1(4) . .
O15 C20 C19 109.2(4) . .
C21 C20 C19 107.9(4) . .
O15 C20 H20 108.5 . .
C21 C20 H20 108.5 . .
C19 C20 H20 108.5 . .
O16 C21 C22 110.6(4) . .
O16 C21 C20 107.7(4) . .
C22 C21 C20 112.4(4) . .
O16 C21 H21 108.7 . .
C22 C21 H21 108.7 . .
C20 C21 H21 108.7 . .
O17 C22 C21 111.2(4) . .
O17 C22 C23 108.9(4) . .
C21 C22 C23 111.5(4) . .
O17 C22 H22 108.4 . .
C21 C22 H22 108.4 . .
C23 C22 H22 108.4 . .
O12 C23 C22 111.4(4) . .
O12 C23 C24 104.9(4) . .
C22 C23 C24 113.6(4) . .
O12 C23 H23 108.9 . .
C22 C23 H23 108.9 . .
C24 C23 H23 108.9 . .
O13 C24 C23 111.4(4) . .
O13 C24 H24 109.4 . .
C23 C24 H24 109.4 . .
O13 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
H24 C24 H24A 108.0 . .
C24 O13 Na2 135.0(3) . 2_645
C24 O13 H13A 109.5 . .
Na2 O13 H13A 115.6 2_645 .
C25 O14 C19 117.7(4) . .
C20 O15 H15A 109.5 . .
C21 O16 Na2 130.0(3) . 2_745
C21 O16 H16A 109.5 . .
Na2 O16 H16A 94.1 2_745 .
C22 O17 H17A 109.5 . .
C26 C25 C30 119.5(5) . .
C26 C25 O14 125.5(5) . .
C30 C25 O14 115.0(5) . .
C25 C26 C27 120.4(5) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 120.2(5) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 O19 117.4(5) . .
C27 C28 C29 119.2(5) . .
O19 C28 C29 123.3(5) . .
C30 C29 C28 120.7(5) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C25 119.9(5) . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
C31 O18 C35 113.9(3) . .
C31 O18 Na2 127.4(3) . .
C35 O18 Na2 105.6(2) . .
O18 C31 O19 111.3(4) . .
O18 C31 C32 113.1(4) . .
O19 C31 C32 106.9(4) . .
O18 C31 H31 108.5 . .
O19 C31 H31 108.5 . .
C32 C31 H31 108.5 . .
O20 C32 C33 111.4(4) . .
O20 C32 C31 108.5(4) . .
C33 C32 C31 111.7(4) . .
O20 C32 H32 108.4 . .
C33 C32 H32 108.4 . .
C31 C32 H32 108.4 . .
O21 C33 C34 107.6(4) . .
O21 C33 C32 113.2(4) . .
C34 C33 C32 111.6(4) . .
O21 C33 H33 108.1 . .
C34 C33 H33 108.1 . .
C32 C33 H33 108.1 . .
O22 C34 C33 109.6(4) . .
O22 C34 C35 112.9(3) . .
C33 C34 C35 108.9(4) . .
O22 C34 H34 108.5 . .
C33 C34 H34 108.5 . .
C35 C34 H34 108.5 . .
O18 C35 C36 108.3(4) . .
O18 C35 C34 107.1(3) . .
C36 C35 C34 112.3(4) . .
O18 C35 H35 109.7 . .
C36 C35 H35 109.7 . .
C34 C35 H35 109.7 . .
O23 C36 C35 111.4(4) . .
O23 C36 H36 109.3 . .
C35 C36 H36 109.3 . .
O23 C36 H36A 109.3 . .
C35 C36 H36A 109.3 . .
H36 C36 H36A 108.0 . .
C28 O19 C31 116.3(4) . .
C32 O20 H20A 109.5 . .
C33 O21 Na2 117.0(3) . 1_455
C33 O21 H21A 109.5 . .
Na2 O21 H21A 132.2 1_455 .
C34 O22 Na2 111.3(2) . 1_455
C36 O23 Na2 111.8(3) . .
C36 O23 H23A 109.5 . .
Na2 O23 H23A 116.7 . .
O11 Na1 O4 159.68(15) 2_546 1_655
O11 Na1 O9 82.24(13) 2_546 2_646
O4 Na1 O9 81.61(13) 1_655 2_646
O11 Na1 O5 94.37(13) 2_546 .
O4 Na1 O5 95.47(12) 1_655 .
O9 Na1 O5 81.90(12) 2_646 .
O11 Na1 O3 107.35(13) 2_546 1_655
O4 Na1 O3 70.21(12) 1_655 1_655
O9 Na1 O3 118.36(14) 2_646 1_655
O5 Na1 O3 151.58(14) . 1_655
O11 Na1 O1 102.48(14) 2_546 .
O4 Na1 O1 97.62(13) 1_655 .
O9 Na1 O1 151.10(13) 2_646 .
O5 Na1 O1 69.37(12) . .
O3 Na1 O1 87.81(13) 1_655 .
O21 Na2 O13 97.74(14) 1_655 2_655
O21 Na2 O23 151.69(16) 1_655 .
O13 Na2 O23 99.75(14) 2_655 .
O21 Na2 O16 115.60(16) 1_655 2_755
O13 Na2 O16 93.75(14) 2_655 2_755
O23 Na2 O16 85.31(13) . 2_755
O21 Na2 O22 70.31(12) 1_655 1_655
O13 Na2 O22 162.64(15) 2_655 1_655
O23 Na2 O22 96.28(12) . 1_655
O16 Na2 O22 80.92(13) 2_755 1_655
O21 Na2 O18 87.44(14) 1_655 .
O13 Na2 O18 88.88(13) 2_655 .
O23 Na2 O18 70.88(11) . .
O16 Na2 O18 156.14(14) 2_755 .
O22 Na2 O18 102.71(12) 1_655 .
H1W O1W H2W 102(5) . .
C2 O30 H30A 109.5 . .
C102 C101 H37 109.5 . .
C102 C101 H37A 109.5 . .
H37 C101 H37A 109.5 . .
C102 C101 H37B 109.5 . .
H37 C101 H37B 109.5 . .
H37A C101 H37B 109.5 . .
O101 C102 C101 128(2) . .
O101 C102 H38 105.4 . .
C101 C102 H38 105.4 . .
O101 C102 H38A 105.4 . .
C101 C102 H38A 105.4 . .
H38 C102 H38A 106.0 . .
C102 O101 C103 129(2) . .
O101 C103 C104 126(2) . .
O101 C103 H39 105.8 . .
C104 C103 H39 105.8 . .
O101 C103 H39A 105.8 . .
C104 C103 H39A 105.8 . .
H39 C103 H39A 106.2 . .
C103 C104 H40 109.5 . .
C103 C104 H40A 109.5 . .
H40 C104 H40A 109.5 . .
C103 C104 H40B 109.5 . .
H40 C104 H40B 109.5 . .
H40A C104 H40B 109.5 . .
C202 C201 H41 109.5 . .
C202 C201 H41A 109.5 . .
H41 C201 H41A 109.5 . .
C202 C201 H41B 109.5 . .
H41 C201 H41B 109.5 . .
H41A C201 H41B 109.5 . .
O201 C202 C201 112(2) . .
O201 C202 H42 109.3 . .
C201 C202 H42 109.3 . .
O201 C202 H42A 109.3 . .
C201 C202 H42A 109.3 . .
H42 C202 H42A 107.9 . .
C203 O201 C202 112.4(18) . .
O201 C203 C204 117(2) . .
O201 C203 H43 108.1 . .
C204 C203 H43 108.1 . .
O201 C203 H43A 108.1 . .
C204 C203 H43A 108.1 . .
H43 C203 H43A 107.3 . .
C203 C204 H44 109.5 . .
C203 C204 H44A 109.5 . .
H44 C204 H44A 109.5 . .
C203 C204 H44B 109.5 . .
H44 C204 H44B 109.5 . .
H44A C204 H44B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.416(6) .
O1 C5 1.445(5) .
O1 Na1 2.547(4) .
C1 O2 1.422(6) .
C1 C2 1.529(7) .
C1 H1 1.0000 .
C2 O30 1.423(6) .
C2 C3 1.525(6) .
C2 H2 1.0000 .
C3 O3 1.431(6) .
C3 C4 1.513(6) .
C3 H3 1.0000 .
C4 O4 1.425(5) .
C4 C5 1.529(7) .
C4 H4 1.0000 .
C5 C6 1.518(6) .
C5 H5 1.0000 .
C6 O5 1.424(6) .
C6 H6 0.9900 .
C6 H6A 0.9900 .
O2 C7 1.391(6) .
O3 Na1 2.438(4) 1_455
O3 H3A 0.8400 .
O4 Na1 2.395(4) 1_455
O4 H4A 0.8400 .
O5 Na1 2.428(4) .
O5 H5A 0.8400 .
C7 C12 1.379(8) .
C7 C8 1.386(7) .
C8 C9 1.399(7) .
C8 H8 0.9500 .
C9 C10 1.375(8) .
C9 H9 0.9500 .
C10 C11 1.387(7) .
C10 O7 1.392(6) .
C11 C12 1.388(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
O6 C13 1.407(5) .
O6 C17 1.437(5) .
C13 O7 1.424(6) .
C13 C14 1.534(7) .
C13 H13 1.0000 .
C14 O8 1.398(6) .
C14 C15 1.541(6) .
C14 H14 1.0000 .
C15 O9 1.429(6) .
C15 C16 1.523(6) .
C15 H15 1.0000 .
C16 O10 1.427(6) .
C16 C17 1.522(7) .
C16 H16 1.0000 .
C17 C18 1.509(6) .
C17 H17 1.0000 .
C18 O11 1.428(6) .
C18 H18 0.9900 .
C18 H18A 0.9900 .
O8 H45 0.8400 .
O9 Na1 2.421(4) 2_656
O10 H10 0.8400 .
O11 Na1 2.338(4) 2_556
O11 H11A 0.8400 .
O12 C19 1.417(6) .
O12 C23 1.453(5) .
C19 O14 1.420(6) .
C19 C20 1.534(7) .
C19 H19 1.0000 .
C20 O15 1.402(6) .
C20 C21 1.533(6) .
C20 H20 1.0000 .
C21 O16 1.432(6) .
C21 C22 1.508(7) .
C21 H21 1.0000 .
C22 O17 1.429(6) .
C22 C23 1.511(7) .
C22 H22 1.0000 .
C23 C24 1.540(7) .
C23 H23 1.0000 .
C24 O13 1.422(6) .
C24 H24 0.9900 .
C24 H24A 0.9900 .
O13 Na2 2.326(4) 2_645
O13 H13A 0.8400 .
O14 C25 1.387(6) .
O15 H15A 0.8400 .
O16 Na2 2.403(4) 2_745
O16 H16A 0.8400 .
O17 H17A 0.8400 .
C25 C26 1.380(7) .
C25 C30 1.383(8) .
C26 C27 1.393(7) .
C26 H26 0.9500 .
C27 C28 1.373(7) .
C27 H27 0.9500 .
C28 O19 1.375(6) .
C28 C29 1.386(8) .
C29 C30 1.383(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
O18 C31 1.419(6) .
O18 C35 1.442(5) .
O18 Na2 2.642(4) .
C31 O19 1.420(6) .
C31 C32 1.547(7) .
C31 H31 1.0000 .
C32 O20 1.422(6) .
C32 C33 1.519(6) .
C32 H32 1.0000 .
C33 O21 1.417(6) .
C33 C34 1.517(6) .
C33 H33 1.0000 .
C34 O22 1.426(5) .
C34 C35 1.524(6) .
C34 H34 1.0000 .
C35 C36 1.518(6) .
C35 H35 1.0000 .
C36 O23 1.434(6) .
C36 H36 0.9900 .
C36 H36A 0.9900 .
O20 H20A 0.8400 .
O21 Na2 2.280(4) 1_455
O21 H21A 0.8400 .
O22 Na2 2.442(4) 1_455
O23 Na2 2.330(4) .
O23 H23A 0.8400 .
Na1 O11 2.338(4) 2_546
Na1 O4 2.395(4) 1_655
Na1 O9 2.421(4) 2_646
Na1 O3 2.438(4) 1_655
Na2 O21 2.280(4) 1_655
Na2 O13 2.326(4) 2_655
Na2 O16 2.404(4) 2_755
Na2 O22 2.442(4) 1_655
O1W H1W 0.84(3) .
O1W H2W 0.84(3) .
O30 H30A 0.8400 .
C101 C102 1.45(3) .
C101 H37 0.9800 .
C101 H37A 0.9800 .
C101 H37B 0.9800 .
C102 O101 1.20(2) .
C102 H38 0.9900 .
C102 H38A 0.9900 .
O101 C103 1.21(2) .
C103 C104 1.45(3) .
C103 H39 0.9900 .
C103 H39A 0.9900 .
C104 H40 0.9800 .
C104 H40A 0.9800 .
C104 H40B 0.9800 .
C201 C202 1.52(3) .
C201 H41 0.9800 .
C201 H41A 0.9800 .
C201 H41B 0.9800 .
C202 O201 1.26(2) .
C202 H42 0.9900 .
C202 H42A 0.9900 .
O201 C203 1.25(2) .
C203 C204 1.51(3) .
C203 H43 0.9900 .
C203 H43A 0.9900 .
C204 H44 0.9800 .
C204 H44A 0.9800 .
C204 H44B 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O16 1.00 2.65 3.548(6) 148.9 1_355
O3 H3A O15 0.84 1.83 2.668(4) 174.6 1_355
O4 H4A O8 0.84 1.90 2.723(5) 165.6 2_546
O5 H5A O6 0.84 2.64 3.152(5) 121.0 2_546
O5 H5A O8 0.84 1.86 2.632(5) 151.5 2_546
C12 H12 O1 0.95 2.46 3.037(6) 119.5 .
O8 H45 O5 0.84 1.82 2.632(5) 160.7 2_556
O11 H11A O2W 0.84 2.57 3.283(6) 144.1 2_656
O11 H11A O30 0.84 2.06 2.768(5) 142.0 2_556
O13 H13A O20 0.84 1.90 2.712(5) 162.5 2_645
O15 H15A O22 0.84 1.81 2.600(4) 155.2 2_645
O16 H16A O12 0.84 1.94 2.710(5) 151.3 1_655
C29 H29 O18 0.95 2.43 3.037(7) 121.3 .
C34 H34 O13 1.00 2.59 3.503(6) 152.6 2_655
O20 H20A O8 0.84 1.81 2.635(4) 169.1 .
O21 H21A O1W 0.84 2.06 2.622(5) 123.8 2_556
O23 H23A O15 0.84 1.76 2.580(5) 163.9 2_655
O1W H1W O8 0.84(3) 2.13(5) 2.897(5) 151(8) 2_646
O1W H2W O5 0.84(3) 1.95(3) 2.762(5) 164(9) .
O30 H30A O23 0.84 1.82 2.634(4) 163.2 2_545
C103 H39A O17 0.99 2.66 3.51(2) 145.3 1_456
C104 H40B O10 0.98 2.47 3.34(3) 147.6 1_455
C202 H42A O10 0.99 2.59 3.53(2) 158.8 1_455
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 O1 C1 O2 64.3(5) . . . .
Na1 O1 C1 O2 -160.8(3) . . . .
C5 O1 C1 C2 -56.2(5) . . . .
Na1 O1 C1 C2 78.7(4) . . . .
O1 C1 C2 O30 -66.2(4) . . . .
O2 C1 C2 O30 170.4(3) . . . .
O1 C1 C2 C3 51.5(5) . . . .
O2 C1 C2 C3 -71.8(5) . . . .
O30 C2 C3 O3 -57.0(5) . . . .
C1 C2 C3 O3 -175.1(4) . . . .
O30 C2 C3 C4 64.2(5) . . . .
C1 C2 C3 C4 -53.8(5) . . . .
O3 C3 C4 O4 -55.0(5) . . . .
C2 C3 C4 O4 -177.3(4) . . . .
O3 C3 C4 C5 -178.4(3) . . . .
C2 C3 C4 C5 59.3(5) . . . .
C1 O1 C5 C6 -176.3(4) . . . .
Na1 O1 C5 C6 44.3(4) . . . .
C1 O1 C5 C4 61.0(5) . . . .
Na1 O1 C5 C4 -78.4(4) . . . .
O4 C4 C5 O1 176.1(4) . . . .
C3 C4 C5 O1 -61.7(5) . . . .
O4 C4 C5 C6 59.0(5) . . . .
C3 C4 C5 C6 -178.8(4) . . . .
O1 C5 C6 O5 -66.0(5) . . . .
C4 C5 C6 O5 52.9(5) . . . .
O1 C1 O2 C7 77.9(5) . . . .
C2 C1 O2 C7 -158.9(4) . . . .
C4 C3 O3 Na1 36.6(4) . . . 1_455
C2 C3 O3 Na1 157.5(3) . . . 1_455
C3 C4 O4 Na1 45.8(4) . . . 1_455
C5 C4 O4 Na1 167.1(3) . . . 1_455
C5 C6 O5 Na1 52.0(4) . . . .
C1 O2 C7 C12 -15.8(7) . . . .
C1 O2 C7 C8 164.6(4) . . . .
C12 C7 C8 C9 2.6(7) . . . .
O2 C7 C8 C9 -177.8(4) . . . .
C7 C8 C9 C10 -0.6(7) . . . .
C8 C9 C10 C11 -1.1(7) . . . .
C8 C9 C10 O7 177.7(4) . . . .
C9 C10 C11 C12 0.7(9) . . . .
O7 C10 C11 C12 -178.1(5) . . . .
C8 C7 C12 C11 -2.9(9) . . . .
O2 C7 C12 C11 177.5(5) . . . .
C10 C11 C12 C7 1.3(9) . . . .
C17 O6 C13 O7 58.7(5) . . . .
C17 O6 C13 C14 -60.6(5) . . . .
O6 C13 C14 O8 -69.7(5) . . . .
O7 C13 C14 O8 167.9(3) . . . .
O6 C13 C14 C15 55.5(5) . . . .
O7 C13 C14 C15 -66.9(4) . . . .
O8 C14 C15 O9 -46.1(5) . . . .
C13 C14 C15 O9 -170.0(4) . . . .
O8 C14 C15 C16 73.9(5) . . . .
C13 C14 C15 C16 -50.1(5) . . . .
O9 C15 C16 O10 -71.4(5) . . . .
C14 C15 C16 O10 167.8(4) . . . .
O9 C15 C16 C17 169.1(4) . . . .
C14 C15 C16 C17 48.3(5) . . . .
C13 O6 C17 C18 179.5(4) . . . .
C13 O6 C17 C16 56.4(5) . . . .
O10 C16 C17 O6 -168.0(4) . . . .
C15 C16 C17 O6 -49.2(5) . . . .
O10 C16 C17 C18 72.6(5) . . . .
C15 C16 C17 C18 -168.6(4) . . . .
O6 C17 C18 O11 -60.4(5) . . . .
C16 C17 C18 O11 61.7(5) . . . .
C9 C10 O7 C13 16.3(7) . . . .
C11 C10 O7 C13 -164.9(5) . . . .
O6 C13 O7 C10 63.2(5) . . . .
C14 C13 O7 C10 -174.5(4) . . . .
C16 C15 O9 Na1 -23.8(6) . . . 2_656
C14 C15 O9 Na1 98.5(5) . . . 2_656
C17 C18 O11 Na1 76.7(6) . . . 2_556
C23 O12 C19 O14 62.8(5) . . . .
C23 O12 C19 C20 -56.9(5) . . . .
O12 C19 C20 O15 -69.9(5) . . . .
O14 C19 C20 O15 168.0(3) . . . .
O12 C19 C20 C21 54.7(5) . . . .
O14 C19 C20 C21 -67.5(5) . . . .
O15 C20 C21 O16 -54.1(5) . . . .
C19 C20 C21 O16 -175.7(4) . . . .
O15 C20 C21 C22 68.1(5) . . . .
C19 C20 C21 C22 -53.5(5) . . . .
O16 C21 C22 O17 -64.9(5) . . . .
C20 C21 C22 O17 174.6(4) . . . .
O16 C21 C22 C23 173.4(4) . . . .
C20 C21 C22 C23 52.9(6) . . . .
C19 O12 C23 C22 53.8(5) . . . .
C19 O12 C23 C24 177.1(4) . . . .
O17 C22 C23 O12 -173.4(4) . . . .
C21 C22 C23 O12 -50.5(6) . . . .
O17 C22 C23 C24 68.4(5) . . . .
C21 C22 C23 C24 -168.6(4) . . . .
O12 C23 C24 O13 -56.3(5) . . . .
C22 C23 C24 O13 65.5(5) . . . .
C23 C24 O13 Na2 70.8(6) . . . 2_645
O12 C19 O14 C25 66.1(5) . . . .
C20 C19 O14 C25 -171.0(4) . . . .
C22 C21 O16 Na2 -17.9(6) . . . 2_745
C20 C21 O16 Na2 105.3(4) . . . 2_745
C19 O14 C25 C26 18.1(7) . . . .
C19 O14 C25 C30 -165.0(5) . . . .
C30 C25 C26 C27 0.0(8) . . . .
O14 C25 C26 C27 176.8(5) . . . .
C25 C26 C27 C28 0.8(8) . . . .
C26 C27 C28 O19 178.9(4) . . . .
C26 C27 C28 C29 -0.4(8) . . . .
C27 C28 C29 C30 -0.9(10) . . . .
O19 C28 C29 C30 179.8(6) . . . .
C28 C29 C30 C25 1.8(11) . . . .
C26 C25 C30 C29 -1.3(10) . . . .
O14 C25 C30 C29 -178.4(6) . . . .
C35 O18 C31 O19 65.4(5) . . . .
Na2 O18 C31 O19 -159.4(3) . . . .
C35 O18 C31 C32 -55.0(5) . . . .
Na2 O18 C31 C32 80.2(4) . . . .
O18 C31 C32 O20 -79.1(4) . . . .
O19 C31 C32 O20 158.0(4) . . . .
O18 C31 C32 C33 44.1(5) . . . .
O19 C31 C32 C33 -78.8(5) . . . .
O20 C32 C33 O21 -45.9(5) . . . .
C31 C32 C33 O21 -167.4(4) . . . .
O20 C32 C33 C34 75.7(5) . . . .
C31 C32 C33 C34 -45.9(5) . . . .
O21 C33 C34 O22 -54.8(5) . . . .
C32 C33 C34 O22 -179.5(4) . . . .
O21 C33 C34 C35 -178.8(4) . . . .
C32 C33 C34 C35 56.5(5) . . . .
C31 O18 C35 C36 -174.2(4) . . . .
Na2 O18 C35 C36 41.3(4) . . . .
C31 O18 C35 C34 64.5(5) . . . .
Na2 O18 C35 C34 -80.0(3) . . . .
O22 C34 C35 O18 174.3(3) . . . .
C33 C34 C35 O18 -63.8(5) . . . .
O22 C34 C35 C36 55.5(5) . . . .
C33 C34 C35 C36 177.4(4) . . . .
O18 C35 C36 O23 -65.7(5) . . . .
C34 C35 C36 O23 52.3(5) . . . .
C27 C28 O19 C31 155.7(4) . . . .
C29 C28 O19 C31 -25.1(8) . . . .
O18 C31 O19 C28 81.6(5) . . . .
C32 C31 O19 C28 -154.4(4) . . . .
C34 C33 O21 Na2 44.9(5) . . . 1_455
C32 C33 O21 Na2 168.6(3) . . . 1_455
C33 C34 O22 Na2 39.3(4) . . . 1_455
C35 C34 O22 Na2 160.8(3) . . . 1_455
C35 C36 O23 Na2 52.7(4) . . . .
C101 C102 O101 C103 175(3) . . . .
C102 O101 C103 C104 -171(2) . . . .
C201 C202 O201 C203 179(2) . . . .
C202 O201 C203 C204 -171(2) . . . .
