#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119150.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_7119150
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 rm
_chemical_formula_moiety         
'C18 H25 Na O12, 0.818(C3 H6 O), 0.5(H2 O), 1.143(O)'
_chemical_formula_sum            'C20.45 H30.90 Na O14.46'
_chemical_formula_weight         531.16
_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                 102.7980(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6481(5)
_cell_length_b                   24.625(2)
_cell_length_c                   14.7560(12)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.18
_cell_volume                     2355.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27369
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1121
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
; 
 Flack x determined using 4695 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11057
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0436
_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)+(0.0605P)²+1.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                10641
_reflns_number_total             11057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03026b2.cif
_cod_data_source_block           p21*
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40.91 H61.81 Na2 O28.92'
_cod_original_formula_weight         1062.33
_cod_original_formula_moiety
'2(C18 H25 Na O12), 1.636(C3 H6 O), (H2 O), 2.286(O)'
_cod_original_formula_units_Z            2
_cod_database_code               7119150
_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   0.972
_shelx_estimated_absorpt_t_max   0.991
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 -0.1798(3) 0.16734(9) 0.42247(15) 0.0138(4) Uani 1 1 d . . . . .
C1 C -0.2753(5) 0.18966(12) 0.3353(2) 0.0129(6) Uani 1 1 d . . . . .
H1 H -0.1775 0.1867 0.2929 0.015 Uiso 1 1 calc R U . . .
C2 C -0.4762(5) 0.16030(12) 0.2902(2) 0.0129(5) Uani 1 1 d . . . . .
H2 H -0.5479 0.1807 0.2336 0.015 Uiso 1 1 calc R U . . .
C3 C -0.6176(4) 0.15672(13) 0.3591(2) 0.0123(5) Uani 1 1 d . . . . .
H3 H -0.6554 0.1944 0.3745 0.015 Uiso 1 1 calc R U . . .
C4 C -0.4988(5) 0.12991(12) 0.4472(2) 0.0123(5) Uani 1 1 d . . . . .
H4 H -0.4483 0.0937 0.4311 0.015 Uiso 1 1 calc R U . . .
C5 C -0.3128(5) 0.16547(12) 0.4888(2) 0.0128(6) Uani 1 1 d . . . . .
H5 H -0.3604 0.2030 0.4994 0.015 Uiso 1 1 calc R U . . .
C6 C -0.1801(5) 0.14348(13) 0.5785(2) 0.0159(6) Uani 1 1 d . . . . .
H6 H -0.0567 0.1668 0.5979 0.019 Uiso 1 1 calc R U . . .
H6A H -0.2591 0.1448 0.6279 0.019 Uiso 1 1 calc R U . . .
O2 O -0.3264(3) 0.24543(9) 0.34270(17) 0.0153(4) Uani 1 1 d . . . . .
O3 O -0.4307(4) 0.10698(9) 0.26478(16) 0.0171(5) Uani 1 1 d . . . . .
H3A H -0.3916 0.1080 0.2144 0.026 Uiso 1 1 calc R U . . .
Na1 Na 0.04309(19) 0.08316(5) 0.43399(9) 0.0172(3) Uani 1 1 d . . . . .
O4 O -0.8019(3) 0.12744(10) 0.32206(16) 0.0172(5) Uani 1 1 d . . . . .
H4A H -0.8510 0.1378 0.2674 0.026 Uiso 1 1 calc R U . . .
O5 O -0.6295(4) 0.12212(10) 0.51099(16) 0.0168(5) Uani 1 1 d . . . . .
H5A H -0.5821 0.0970 0.5481 0.025 Uiso 1 1 calc R U . . .
O6 O -0.1166(3) 0.08902(10) 0.56776(16) 0.0163(4) Uani 1 1 d . . . . .
H6B H -0.2093 0.0675 0.5756 0.024 Uiso 1 1 calc R U . . .
C7 C -0.1651(5) 0.28251(13) 0.3553(2) 0.0145(6) Uani 1 1 d . . . . .
C8 C -0.2192(5) 0.33726(13) 0.3505(2) 0.0152(6) Uani 1 1 d . . . . .
H8 H -0.3603 0.3474 0.3405 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0669(5) 0.37752(13) 0.3605(2) 0.0162(6) Uani 1 1 d . . . . .
H9 H -0.1043 0.4148 0.3569 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1400(5) 0.36235(13) 0.3756(2) 0.0157(6) Uani 1 1 d . . . . .
C11 C 0.1938(5) 0.30747(14) 0.3814(3) 0.0219(7) Uani 1 1 d . . . . .
H11 H 0.3347 0.2971 0.3921 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0402(5) 0.26769(14) 0.3714(3) 0.0210(7) Uani 1 1 d . . . . .
H12 H 0.0772 0.2304 0.3758 0.025 Uiso 1 1 calc R U . . .
O7 O 0.2000(3) 0.46485(9) 0.47867(15) 0.0133(4) Uani 1 1 d . . . . .
C13 C 0.2662(5) 0.45427(12) 0.3958(2) 0.0134(6) Uani 1 1 d . . . . .
H13 H 0.1559 0.4663 0.3419 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4672(5) 0.48429(13) 0.3924(2) 0.0145(6) Uani 1 1 d . . . . .
H14 H 0.5161 0.4711 0.3369 0.017 Uiso 1 1 calc R U . . .
C15 C 0.6319(5) 0.46999(13) 0.4800(2) 0.0142(6) Uani 1 1 d . . . . .
H15 H 0.6729 0.4312 0.4758 0.017 Uiso 1 1 calc R U . . .
C16 C 0.5556(5) 0.47761(13) 0.5690(2) 0.0149(6) Uani 1 1 d . . . . .
H16 H 0.5417 0.5173 0.5804 0.018 Uiso 1 1 calc R U . . .
C17 C 0.3463(5) 0.44986(13) 0.5632(2) 0.0147(6) Uani 1 1 d . . . . .
H17 H 0.3667 0.4096 0.5636 0.018 Uiso 1 1 calc R U . . .
C18 C 0.2452(5) 0.46496(14) 0.6428(2) 0.0184(6) Uani 1 1 d . . . . .
H18 H 0.1144 0.4446 0.6360 0.022 Uiso 1 1 calc R U . . .
H18A H 0.3371 0.4540 0.7023 0.022 Uiso 1 1 calc R U . . .
O8 O 0.3040(3) 0.39794(9) 0.38575(17) 0.0165(5) Uani 1 1 d . . . . .
O9 O 0.4309(3) 0.54050(9) 0.38264(15) 0.0137(4) Uani 1 1 d . . . . .
O10 O 0.8088(3) 0.50343(9) 0.48337(18) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.8111 0.5283 0.5226 0.027 Uiso 1 1 calc R U . . .
O11 O 0.7039(4) 0.45495(11) 0.64360(17) 0.0217(5) Uani 1 1 d . . . . .
H11A H 0.6978 0.4709 0.6932 0.033 Uiso 1 1 calc R U . . .
O12 O 0.2036(4) 0.52163(10) 0.64541(17) 0.0205(5) Uani 1 1 d . . . . .
H12A H 0.3077 0.5376 0.6766 0.031 Uiso 1 1 calc R U . . .
O13 O 0.3487(3) 0.52551(9) 0.04149(15) 0.0138(4) Uani 1 1 d . . . . .
C19 C 0.3264(5) 0.50199(12) 0.1268(2) 0.0141(6) Uani 1 1 d . . . . .
H19 H 0.4622 0.5043 0.1722 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1629(5) 0.53083(13) 0.1692(2) 0.0139(6) Uani 1 1 d . . . . .
H20 H 0.1261 0.5063 0.2171 0.017 Uiso 1 1 calc R U . . .
C21 C -0.0342(5) 0.54274(13) 0.0955(2) 0.0147(6) Uani 1 1 d . . . . .
H21 H -0.1108 0.5079 0.0796 0.018 Uiso 1 1 calc R U . . .
C22 C 0.0135(5) 0.56579(12) 0.0078(2) 0.0123(5) Uani 1 1 d . . . . .
H22 H 0.0866 0.6012 0.0233 0.015 Uiso 1 1 calc R U . . .
C23 C 0.1578(5) 0.52699(13) -0.0285(2) 0.0129(6) Uani 1 1 d . . . . .
H23 H 0.0954 0.4899 -0.0371 0.015 Uiso 1 1 calc R U . . .
C24 C 0.2088(5) 0.54609(13) -0.1185(2) 0.0144(6) Uani 1 1 d . . . . .
H24 H 0.3131 0.5215 -0.1350 0.017 Uiso 1 1 calc R U . . .
H24A H 0.0831 0.5443 -0.1690 0.017 Uiso 1 1 calc R U . . .
O14 O 0.2679(3) 0.44661(9) 0.11600(17) 0.0169(5) Uani 1 1 d . . . . .
O15 O 0.2495(4) 0.57934(10) 0.21457(16) 0.0189(5) Uani 1 1 d . . . . .
H15A H 0.3169 0.5718 0.2683 0.028 Uiso 1 1 calc R U . . .
O16 O -0.1669(4) 0.58023(12) 0.12745(16) 0.0233(5) Uani 1 1 d . . . . .
H16A H -0.1682 0.5734 0.1831 0.035 Uiso 1 1 calc R U . . .
O17 O -0.1730(3) 0.57570(9) -0.05938(15) 0.0137(4) Uani 1 1 d . . . . .
H17A H -0.2328 0.6029 -0.0433 0.021 Uiso 1 1 calc R U . . .
O18 O 0.2866(3) 0.60058(9) -0.11093(16) 0.0142(4) Uani 1 1 d . . . . .
H18B H 0.1874 0.6225 -0.1199 0.021 Uiso 1 1 calc R U . . .
Na2 Na 0.56102(19) 0.61188(5) 0.01595(9) 0.0168(3) Uani 1 1 d . . . . .
C25 C 0.4256(5) 0.41008(13) 0.1139(2) 0.0164(6) Uani 1 1 d . . . . .
C26 C 0.6067(6) 0.42434(14) 0.0877(3) 0.0250(8) Uani 1 1 d . . . . .
H26 H 0.6267 0.4606 0.0695 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7595(5) 0.38534(14) 0.0879(3) 0.0228(7) Uani 1 1 d . . . . .
H27 H 0.8849 0.3953 0.0715 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7280(5) 0.33215(13) 0.1121(2) 0.0148(6) Uani 1 1 d . . . . .
C29 C 0.5445(5) 0.31758(13) 0.1363(2) 0.0168(6) Uani 1 1 d . . . . .
H29 H 0.5217 0.2810 0.1517 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3936(5) 0.35699(13) 0.1379(2) 0.0155(6) Uani 1 1 d . . . . .
H30 H 0.2692 0.3473 0.1554 0.019 Uiso 1 1 calc R U . . .
O19 O 0.7208(3) 0.22479(9) 0.02832(16) 0.0144(4) Uani 1 1 d . . . . .
C31 C 0.8554(5) 0.24057(13) 0.1124(2) 0.0138(6) Uani 1 1 d . . . . .
H31 H 0.7902 0.2311 0.1652 0.017 Uiso 1 1 calc R U . . .
C32 C 1.0651(4) 0.21237(12) 0.1272(2) 0.0129(6) Uani 1 1 d . . . . .
H32 H 1.1583 0.2288 0.1830 0.015 Uiso 1 1 calc R U . . .
C33 C 1.1561(5) 0.22403(13) 0.0421(2) 0.0167(6) Uani 1 1 d . . . . .
H33 H 1.1890 0.2636 0.0413 0.020 Uiso 1 1 calc R U . . .
C34 C 1.0073(5) 0.20958(15) -0.0487(2) 0.0194(7) Uani 1 1 d . . . . .
H34 H 0.9889 0.1693 -0.0511 0.023 Uiso 1 1 calc R U . . .
C35 C 0.7966(5) 0.23587(13) -0.0546(2) 0.0173(6) Uani 1 1 d . . . . .
H35 H 0.8100 0.2760 -0.0612 0.021 Uiso 1 1 calc R U . . .
C36 C 0.6307(5) 0.21485(15) -0.1355(2) 0.0210(7) Uani 1 1 d . . . . .
H36 H 0.5040 0.2368 -0.1406 0.025 Uiso 1 1 calc R U . . .
H36A H 0.6786 0.2192 -0.1940 0.025 Uiso 1 1 calc R U . . .
O20 O 0.5835(4) 0.15909(11) -0.12396(18) 0.0242(5) Uani 1 1 d . . . . .
H20A H 0.6446 0.1397 -0.1562 0.036 Uiso 1 1 calc R U . . .
O21 O 0.8930(3) 0.29736(9) 0.11409(17) 0.0166(5) Uani 1 1 d . . . . .
O22 O 1.0444(3) 0.15701(9) 0.14463(15) 0.0128(4) Uani 1 1 d . . . . .
O23 O 1.3442(3) 0.19386(10) 0.05139(18) 0.0190(5) Uani 1 1 d . . . . .
H23A H 1.4353 0.2139 0.0376 0.028 Uiso 1 1 calc R U . . .
O24 O 1.0851(5) 0.22595(18) -0.1270(2) 0.0469(9) Uani 1 1 d . . . . .
H24B H 1.1252 0.2583 -0.1201 0.070 Uiso 1 1 calc R U . . .
O2W O 0.3368(6) -0.01341(17) 0.1779(3) 0.0336(14) Uani 0.827(12) 1 d . . P A 1
O1A O 0.9145(10) 0.3944(2) 0.8860(4) 0.0806(16) Uani 1 1 d . . . . .
C1A C 0.8781(13) 0.3610(3) 0.8052(5) 0.0694(19) Uani 1 1 d . . . . .
H67 H 0.8981 0.3214 0.8141 0.083 Uiso 1 1 calc R U . . .
H68 H 0.7656 0.3717 0.7523 0.083 Uiso 1 1 calc R U . . .
C2A C 1.0520(10) 0.3940(2) 0.8263(4) 0.0504(13) Uani 1 1 d . . . . .
H63 H 1.0430 0.4270 0.7861 0.061 Uiso 1 1 calc R U . . .
C3A C 1.2741(14) 0.3752(4) 0.8673(5) 0.077(2) Uani 1 1 d . . . . .
H64 H 1.3518 0.4048 0.9033 0.116 Uiso 1 1 calc R U . . .
H65 H 1.3405 0.3648 0.8168 0.116 Uiso 1 1 calc R U . . .
H66 H 1.2715 0.3438 0.9080 0.116 Uiso 1 1 calc R U . . .
O1B O 0.3764(14) 0.2943(4) 0.6651(7) 0.090(3) Uani 0.636(11) 1 d . . P B 3
C1B C 0.296(2) 0.2444(5) 0.6285(9) 0.072(3) Uani 0.636(11) 1 d . . P B 3
H69 H 0.2691 0.2396 0.5603 0.086 Uiso 0.636(11) 1 calc R U P B 3
H70 H 0.3446 0.2112 0.6649 0.086 Uiso 0.636(11) 1 calc R U P B 3
C2B C 0.1720(16) 0.2786(4) 0.6626(6) 0.051(2) Uani 0.636(11) 1 d . . P B 3
H71 H 0.1484 0.2673 0.7246 0.061 Uiso 0.636(11) 1 calc R U P B 3
C3B C 0.0031(17) 0.3102(4) 0.6077(6) 0.046(2) Uani 0.636(11) 1 d . . P B 3
H72 H -0.0620 0.3316 0.6493 0.069 Uiso 0.636(11) 1 calc R U P B 3
H73 H 0.0566 0.3345 0.5661 0.069 Uiso 0.636(11) 1 calc R U P B 3
H74 H -0.0990 0.2855 0.5709 0.069 Uiso 0.636(11) 1 calc R U P B 3
O3W O 0.666(2) 0.5189(6) 0.7840(11) 0.021(5) Uani 0.173(12) 1 d . . P A 2
O1W O -0.2198(4) 0.55718(16) 0.29616(19) 0.0386(8) Uani 1 1 d D . . . .
H1W H -0.323(7) 0.560(3) 0.322(4) 0.08(2) Uiso 1 1 d D . . . .
H2W H -0.127(5) 0.560(2) 0.344(2) 0.027(12) Uiso 1 1 d D . . . .
O4W O 0.874(5) 0.6794(10) 0.2420(17) 0.094(15) Uani 0.194(18) 1 d . . . . .
O5W O 0.364(4) 0.1962(16) 0.6445(18) 0.162(14) Uani 0.364(11) 1 d . . P B 4
O6W O 0.615(6) 0.3005(18) 0.595(2) 0.24(2) Uani 0.364(11) 1 d . . P B 4
O7W O -0.135(7) 0.2882(13) 0.628(2) 0.21(2) Uani 0.364(11) 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 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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(2) . .
C1 O1 Na1 121.19(18) . .
C5 O1 Na1 111.22(17) . .
O1 C1 O2 111.8(3) . .
O1 C1 C2 112.6(2) . .
O2 C1 C2 106.7(2) . .
O1 C1 H1 108.5 . .
O2 C1 H1 108.5 . .
C2 C1 H1 108.5 . .
O3 C2 C3 108.7(2) . .
O3 C2 C1 109.6(2) . .
C3 C2 C1 110.0(2) . .
O3 C2 H2 109.5 . .
C3 C2 H2 109.5 . .
C1 C2 H2 109.5 . .
O4 C3 C4 110.5(2) . .
O4 C3 C2 112.1(2) . .
C4 C3 C2 108.3(2) . .
O4 C3 H3 108.6 . .
C4 C3 H3 108.6 . .
C2 C3 H3 108.6 . .
O5 C4 C3 110.2(2) . .
O5 C4 C5 111.7(2) . .
C3 C4 C5 108.4(2) . .
O5 C4 H4 108.8 . .
C3 C4 H4 108.8 . .
C5 C4 H4 108.8 . .
O1 C5 C6 105.9(2) . .
O1 C5 C4 107.8(2) . .
C6 C5 C4 114.1(3) . .
O1 C5 H5 109.6 . .
C6 C5 H5 109.6 . .
C4 C5 H5 109.6 . .
O6 C6 C5 111.6(3) . .
O6 C6 H6 109.3 . .
C5 C6 H6 109.3 . .
O6 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
H6 C6 H6A 108.0 . .
C7 O2 C1 117.0(2) . .
C2 O3 H3A 109.5 . .
O12 Na1 O4 108.03(10) 2_546 1_655
O12 Na1 O10 83.59(9) 2_546 2_646
O4 Na1 O10 122.09(10) 1_655 2_646
O12 Na1 O5 161.27(10) 2_546 1_655
O4 Na1 O5 70.34(8) 1_655 1_655
O10 Na1 O5 82.00(9) 2_646 1_655
O12 Na1 O6 93.49(9) 2_546 .
O4 Na1 O6 149.39(10) 1_655 .
O10 Na1 O6 80.84(9) 2_646 .
O5 Na1 O6 95.96(9) 1_655 .
O12 Na1 O1 99.28(9) 2_546 .
O4 Na1 O1 85.17(9) 1_655 .
O10 Na1 O1 150.53(10) 2_646 .
O5 Na1 O1 99.16(9) 1_655 .
O6 Na1 O1 69.73(8) . .
C3 O4 Na1 115.53(18) . 1_455
C3 O4 H4A 109.5 . .
Na1 O4 H4A 131.8 1_455 .
C4 O5 Na1 111.06(18) . 1_455
C4 O5 H5A 109.5 . .
Na1 O5 H5A 100.5 1_455 .
C6 O6 Na1 109.71(18) . .
C6 O6 H6B 109.5 . .
Na1 O6 H6B 122.5 . .
C12 C7 O2 123.6(3) . .
C12 C7 C8 119.9(3) . .
O2 C7 C8 116.5(3) . .
C7 C8 C9 120.5(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 119.4(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
O8 C10 C9 125.1(3) . .
O8 C10 C11 115.0(3) . .
C9 C10 C11 120.0(3) . .
C10 C11 C12 120.0(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 C11 120.2(3) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C13 O7 C17 114.9(2) . .
O7 C13 O8 111.5(2) . .
O7 C13 C14 112.3(2) . .
O8 C13 C14 106.9(2) . .
O7 C13 H13 108.7 . .
O8 C13 H13 108.7 . .
C14 C13 H13 108.7 . .
O9 C14 C13 110.2(2) . .
O9 C14 C15 112.7(3) . .
C13 C14 C15 108.9(3) . .
O9 C14 H14 108.3 . .
C13 C14 H14 108.3 . .
C15 C14 H14 108.3 . .
O10 C15 C16 109.2(2) . .
O10 C15 C14 108.9(3) . .
C16 C15 C14 112.7(2) . .
O10 C15 H15 108.6 . .
C16 C15 H15 108.6 . .
C14 C15 H15 108.6 . .
O11 C16 C15 108.3(2) . .
O11 C16 C17 109.4(3) . .
C15 C16 C17 111.7(3) . .
O11 C16 H16 109.1 . .
C15 C16 H16 109.1 . .
C17 C16 H16 109.1 . .
O7 C17 C18 106.0(2) . .
O7 C17 C16 111.2(2) . .
C18 C17 C16 113.5(3) . .
O7 C17 H17 108.7 . .
C18 C17 H17 108.7 . .
C16 C17 H17 108.7 . .
O12 C18 C17 112.5(3) . .
O12 C18 H18 109.1 . .
C17 C18 H18 109.1 . .
O12 C18 H18A 109.1 . .
C17 C18 H18A 109.1 . .
H18 C18 H18A 107.8 . .
C10 O8 C13 118.4(2) . .
C15 O10 Na1 136.91(19) . 2_656
C15 O10 H10 109.5 . .
Na1 O10 H10 27.5 2_656 .
C16 O11 H11A 109.5 . .
C18 O12 Na1 137.5(2) . 2_556
C18 O12 H12A 109.5 . .
Na1 O12 H12A 111.7 2_556 .
C19 O13 C23 113.2(2) . .
C19 O13 Na2 128.42(18) . .
C23 O13 Na2 106.93(16) . .
O14 C19 O13 111.8(3) . .
O14 C19 C20 106.7(2) . .
O13 C19 C20 113.1(2) . .
O14 C19 H19 108.3 . .
O13 C19 H19 108.3 . .
C20 C19 H19 108.3 . .
O15 C20 C21 111.4(2) . .
O15 C20 C19 109.2(2) . .
C21 C20 C19 111.6(3) . .
O15 C20 H20 108.2 . .
C21 C20 H20 108.2 . .
C19 C20 H20 108.2 . .
O16 C21 C22 107.6(3) . .
O16 C21 C20 112.5(3) . .
C22 C21 C20 111.8(3) . .
O16 C21 H21 108.3 . .
C22 C21 H21 108.3 . .
C20 C21 H21 108.3 . .
O17 C22 C21 110.1(2) . .
O17 C22 C23 112.3(2) . .
C21 C22 C23 109.4(2) . .
O17 C22 H22 108.3 . .
C21 C22 H22 108.3 . .
C23 C22 H22 108.3 . .
O13 C23 C24 107.6(2) . .
O13 C23 C22 106.5(2) . .
C24 C23 C22 113.0(2) . .
O13 C23 H23 109.9 . .
C24 C23 H23 109.9 . .
C22 C23 H23 109.9 . .
O18 C24 C23 111.7(2) . .
O18 C24 H24 109.3 . .
C23 C24 H24 109.3 . .
O18 C24 H24A 109.3 . .
C23 C24 H24A 109.3 . .
H24 C24 H24A 107.9 . .
C25 O14 C19 115.9(2) . .
C20 O15 H15A 109.5 . .
C21 O16 Na2 115.45(19) . 1_455
C21 O16 H16A 109.5 . .
Na2 O16 H16A 126.3 1_455 .
C22 O17 Na2 110.49(17) . 1_455
C22 O17 H17A 109.5 . .
Na2 O17 H17A 31.7 1_455 .
C24 O18 Na2 112.34(17) . .
C24 O18 H18B 109.5 . .
Na2 O18 H18B 119.9 . .
O16 Na2 O18 152.94(11) 1_655 .
O16 Na2 O20 93.31(10) 1_655 2_655
O18 Na2 O20 103.90(10) . 2_655
O16 Na2 O23 110.21(11) 1_655 2_755
O18 Na2 O23 89.91(9) . 2_755
O20 Na2 O23 92.83(10) 2_655 2_755
O16 Na2 O17 70.67(8) 1_655 1_655
O18 Na2 O17 96.17(9) . 1_655
O20 Na2 O17 158.88(11) 2_655 1_655
O23 Na2 O17 80.55(9) 2_755 1_655
O16 Na2 O13 89.17(10) 1_655 .
O18 Na2 O13 70.58(8) . .
O20 Na2 O13 89.41(9) 2_655 .
O23 Na2 O13 160.30(9) 2_755 .
O17 Na2 O13 103.59(9) 1_655 .
C30 C25 O14 116.6(3) . .
C30 C25 C26 120.1(3) . .
O14 C25 C26 123.3(3) . .
C25 C26 C27 120.0(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 119.9(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 O21 115.1(3) . .
C27 C28 C29 120.1(3) . .
O21 C28 C29 124.7(3) . .
C28 C29 C30 119.8(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 120.0(3) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C31 O19 C35 114.8(2) . .
O19 C31 O21 111.2(2) . .
O19 C31 C32 112.4(3) . .
O21 C31 C32 107.0(2) . .
O19 C31 H31 108.7 . .
O21 C31 H31 108.7 . .
C32 C31 H31 108.7 . .
O22 C32 C31 110.2(2) . .
O22 C32 C33 113.9(3) . .
C31 C32 C33 108.1(2) . .
O22 C32 H32 108.2 . .
C31 C32 H32 108.2 . .
C33 C32 H32 108.2 . .
O23 C33 C34 110.2(3) . .
O23 C33 C32 108.5(3) . .
C34 C33 C32 112.3(3) . .
O23 C33 H33 108.6 . .
C34 C33 H33 108.6 . .
C32 C33 H33 108.6 . .
O24 C34 C33 111.5(3) . .
O24 C34 C35 109.1(3) . .
C33 C34 C35 111.2(3) . .
O24 C34 H34 108.4 . .
C33 C34 H34 108.4 . .
C35 C34 H34 108.4 . .
O19 C35 C36 105.7(3) . .
O19 C35 C34 111.0(3) . .
C36 C35 C34 113.3(3) . .
O19 C35 H35 108.9 . .
C36 C35 H35 108.9 . .
C34 C35 H35 108.9 . .
O20 C36 C35 111.9(3) . .
O20 C36 H36 109.2 . .
C35 C36 H36 109.2 . .
O20 C36 H36A 109.2 . .
C35 C36 H36A 109.2 . .
H36 C36 H36A 107.9 . .
C36 O20 Na2 133.8(2) . 2_645
C36 O20 H20A 109.5 . .
Na2 O20 H20A 115.2 2_645 .
C28 O21 C31 118.2(2) . .
C33 O23 Na2 134.5(2) . 2_745
C33 O23 H23A 109.5 . .
Na2 O23 H23A 97.1 2_745 .
C34 O24 H24B 109.5 . .
C2A O1A C1A 58.9(4) . .
C2A C1A O1A 59.8(5) . .
C2A C1A H67 117.8 . .
O1A C1A H67 117.8 . .
C2A C1A H68 117.8 . .
O1A C1A H68 117.8 . .
H67 C1A H68 114.9 . .
C1A C2A O1A 61.3(5) . .
C1A C2A C3A 126.1(6) . .
O1A C2A C3A 117.2(5) . .
C1A C2A H63 113.9 . .
O1A C2A H63 113.9 . .
C3A C2A H63 113.9 . .
C2A C3A H64 109.5 . .
C2A C3A H65 109.5 . .
H64 C3A H65 109.5 . .
C2A C3A H66 109.5 . .
H64 C3A H66 109.5 . .
H65 C3A H66 109.5 . .
C1B O1B C2B 57.7(7) . .
C2B C1B O1B 61.3(8) . .
C2B C1B H69 117.6 . .
O1B C1B H69 117.6 . .
C2B C1B H70 117.6 . .
O1B C1B H70 117.6 . .
H69 C1B H70 114.7 . .
C1B C2B O1B 61.0(8) . .
C1B C2B C3B 125.8(9) . .
O1B C2B C3B 119.4(8) . .
C1B C2B H71 113.5 . .
O1B C2B H71 113.5 . .
C3B C2B H71 113.5 . .
C2B C3B H72 109.5 . .
C2B C3B H73 109.5 . .
H72 C3B H73 109.5 . .
C2B C3B H74 109.5 . .
H72 C3B H74 109.5 . .
H73 C3B H74 109.5 . .
H1W O1W H2W 97(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.413(4) .
O1 C5 1.458(4) .
O1 Na1 2.532(3) .
C1 O2 1.425(4) .
C1 C2 1.535(4) .
C1 H1 1.0000 .
C2 O3 1.417(4) .
C2 C3 1.533(4) .
C2 H2 1.0000 .
C3 O4 1.423(4) .
C3 C4 1.515(4) .
C3 H3 1.0000 .
C4 O5 1.428(4) .
C4 C5 1.528(4) .
C4 H4 1.0000 .
C5 C6 1.518(4) .
C5 H5 1.0000 .
C6 O6 1.425(4) .
C6 H6 0.9900 .
C6 H6A 0.9900 .
O2 C7 1.389(4) .
O3 H3A 0.8400 .
Na1 O12 2.347(3) 2_546
Na1 O4 2.394(3) 1_655
Na1 O10 2.404(3) 2_646
Na1 O5 2.420(3) 1_655
Na1 O6 2.444(3) .
O4 Na1 2.394(3) 1_455
O4 H4A 0.8400 .
O5 Na1 2.420(3) 1_455
O5 H5A 0.8400 .
O6 H6B 0.8400 .
C7 C12 1.382(4) .
C7 C8 1.393(4) .
C8 C9 1.401(4) .
C8 H8 0.9500 .
C9 C10 1.395(4) .
C9 H9 0.9500 .
C10 O8 1.381(4) .
C10 C11 1.396(5) .
C11 C12 1.399(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
O7 C13 1.412(4) .
O7 C17 1.450(4) .
C13 O8 1.423(4) .
C13 C14 1.538(4) .
C13 H13 1.0000 .
C14 O9 1.407(4) .
C14 C15 1.539(4) .
C14 H14 1.0000 .
C15 O10 1.427(4) .
C15 C16 1.520(4) .
C15 H15 1.0000 .
C16 O11 1.420(4) .
C16 C17 1.536(4) .
C16 H16 1.0000 .
C17 C18 1.522(5) .
C17 H17 1.0000 .
C18 O12 1.425(4) .
C18 H18 0.9900 .
C18 H18A 0.9900 .
O10 Na1 2.404(3) 2_656
O10 H10 0.8400 .
O11 H11A 0.8400 .
O12 Na1 2.347(3) 2_556
O12 H12A 0.8400 .
O13 C19 1.423(4) .
O13 C23 1.449(4) .
O13 Na2 2.626(3) .
C19 O14 1.418(4) .
C19 C20 1.543(4) .
C19 H19 1.0000 .
C20 O15 1.427(4) .
C20 C21 1.534(4) .
C20 H20 1.0000 .
C21 O16 1.427(4) .
C21 C22 1.511(4) .
C21 H21 1.0000 .
C22 O17 1.426(3) .
C22 C23 1.532(4) .
C22 H22 1.0000 .
C23 C24 1.516(4) .
C23 H23 1.0000 .
C24 O18 1.434(4) .
C24 H24 0.9900 .
C24 H24A 0.9900 .
O14 C25 1.387(4) .
O15 H15A 0.8400 .
O16 Na2 2.295(3) 1_455
O16 H16A 0.8400 .
O17 Na2 2.455(3) 1_455
O17 H17A 0.8400 .
O18 Na2 2.323(3) .
O18 H18B 0.8400 .
Na2 O16 2.295(3) 1_655
Na2 O20 2.344(3) 2_655
Na2 O23 2.395(3) 2_755
Na2 O17 2.455(3) 1_655
C25 C30 1.383(4) .
C25 C26 1.389(5) .
C26 C27 1.397(5) .
C26 H26 0.9500 .
C27 C28 1.386(5) .
C27 H27 0.9500 .
C28 O21 1.387(4) .
C28 C29 1.392(5) .
C29 C30 1.399(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
O19 C31 1.414(4) .
O19 C35 1.449(4) .
C31 O21 1.420(4) .
C31 C32 1.529(4) .
C31 H31 1.0000 .
C32 O22 1.400(4) .
C32 C33 1.537(5) .
C32 H32 1.0000 .
C33 O23 1.434(4) .
C33 C34 1.521(5) .
C33 H33 1.0000 .
C34 O24 1.425(4) .
C34 C35 1.528(4) .
C34 H34 1.0000 .
C35 C36 1.525(5) .
C35 H35 1.0000 .
C36 O20 1.427(4) .
C36 H36 0.9900 .
C36 H36A 0.9900 .
O20 Na2 2.344(3) 2_645
O20 H20A 0.8400 .
O23 Na2 2.395(3) 2_745
O23 H23A 0.8400 .
O24 H24B 0.8400 .
O1A C2A 1.403(8) .
O1A C1A 1.423(9) .
C1A C2A 1.391(10) .
C1A H67 0.9900 .
C1A H68 0.9900 .
C2A C3A 1.539(11) .
C2A H63 1.0000 .
C3A H64 0.9800 .
C3A H65 0.9800 .
C3A H66 0.9800 .
O1B C1B 1.400(15) .
O1B C2B 1.405(13) .
C1B C2B 1.353(16) .
C1B H69 0.9900 .
C1B H70 0.9900 .
C2B C3B 1.455(15) .
C2B H71 1.0000 .
C3B H72 0.9800 .
C3B H73 0.9800 .
C3B H74 0.9800 .
O1W H1W 0.86(3) .
O1W H2W 0.83(3) .
O6W O7W 1.66(5) 1_655
O7W O6W 1.66(5) 1_455
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 O23 1.00 2.64 3.558(4) 151.9 1_355
C6 H6 O4W 0.99 2.43 3.09(2) 124.1 2_646
O3 H3A O18 0.84 1.82 2.657(3) 171.4 2_545
O4 H4A O22 0.84 1.85 2.691(3) 176.9 1_355
O5 H5A O9 0.84 1.88 2.707(3) 167.8 2_546
O6 H6B O7 0.84 2.66 3.156(3) 119.4 2_546
O6 H6B O9 0.84 1.84 2.647(3) 160.0 2_546
C12 H12 O1 0.95 2.51 3.050(4) 115.7 .
C18 H18A O2W 0.99 2.60 3.428(5) 140.9 2_656
O10 H10 O5 0.84 2.60 3.165(3) 125.3 2_556
O11 H11A O2W 0.84 2.00 2.817(4) 162.9 2_656
O11 H11A O3W 0.84 1.83 2.659(15) 167.0 .
O12 H12A O3 0.84 2.00 2.751(3) 147.6 2_556
O12 H12A O3W 0.84 2.59 3.295(15) 141.8 .
O15 H15A O9 0.84 1.86 2.682(3) 166.8 .
O16 H16A O1W 0.84 1.82 2.652(4) 169.9 .
O16 H16A O4W 0.84 2.75 2.95(3) 95.5 1_455
O17 H17A O23 0.84 2.35 3.136(3) 155.3 2_655
O18 H18B O22 0.84 1.73 2.556(3) 169.3 2_655
C26 H26 O13 0.95 2.41 3.016(4) 121.5 .
O20 H20A O15 0.84 1.93 2.745(4) 164.2 2_645
O23 H23A O19 0.84 1.95 2.710(3) 149.6 1_655
C1A H68 O11 0.99 2.58 3.340(8) 133.6 .
C1B H70 O4W 0.99 2.35 2.91(4) 115.1 2_646
C2B H71 O24 1.00 2.53 3.528(9) 172.3 1_456
C2B H71 O4W 1.00 2.23 2.87(3) 120.2 2_646
O1W H1W O9 0.86(3) 2.09(4) 2.916(4) 161(8) 1_455
O1W H2W O6 0.83(3) 1.97(3) 2.767(4) 159(5) 2_556
O1W H2W O10 0.83(3) 2.59(4) 3.031(4) 115(4) 1_455
C2 H2 O23 1.00 2.64 3.558(4) 151.9 1_355
C6 H6 O4W 0.99 2.43 3.09(2) 124.1 2_646
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 64.7(3) . . . .
Na1 O1 C1 O2 -158.21(17) . . . .
C5 O1 C1 C2 -55.5(3) . . . .
Na1 O1 C1 C2 81.6(3) . . . .
O1 C1 C2 O3 -67.9(3) . . . .
O2 C1 C2 O3 169.0(2) . . . .
O1 C1 C2 C3 51.5(3) . . . .
O2 C1 C2 C3 -71.5(3) . . . .
O3 C2 C3 O4 -57.1(3) . . . .
C1 C2 C3 O4 -177.1(2) . . . .
O3 C2 C3 C4 65.1(3) . . . .
C1 C2 C3 C4 -54.9(3) . . . .
O4 C3 C4 O5 -52.6(3) . . . .
C2 C3 C4 O5 -175.8(2) . . . .
O4 C3 C4 C5 -175.1(2) . . . .
C2 C3 C4 C5 61.7(3) . . . .
C1 O1 C5 C6 -176.9(2) . . . .
Na1 O1 C5 C6 41.8(3) . . . .
C1 O1 C5 C4 60.6(3) . . . .
Na1 O1 C5 C4 -80.7(2) . . . .
O5 C4 C5 O1 175.2(2) . . . .
C3 C4 C5 O1 -63.1(3) . . . .
O5 C4 C5 C6 57.9(3) . . . .
C3 C4 C5 C6 179.5(3) . . . .
O1 C5 C6 O6 -64.5(3) . . . .
C4 C5 C6 O6 53.9(3) . . . .
O1 C1 O2 C7 75.1(3) . . . .
C2 C1 O2 C7 -161.4(2) . . . .
C4 C3 O4 Na1 31.7(3) . . . 1_455
C2 C3 O4 Na1 152.66(19) . . . 1_455
C3 C4 O5 Na1 46.9(3) . . . 1_455
C5 C4 O5 Na1 167.50(19) . . . 1_455
C5 C6 O6 Na1 52.4(3) . . . .
C1 O2 C7 C12 -7.7(5) . . . .
C1 O2 C7 C8 172.1(3) . . . .
C12 C7 C8 C9 1.1(5) . . . .
O2 C7 C8 C9 -178.7(3) . . . .
C7 C8 C9 C10 -0.3(5) . . . .
C8 C9 C10 O8 179.4(3) . . . .
C8 C9 C10 C11 -0.4(5) . . . .
O8 C10 C11 C12 -179.5(3) . . . .
C9 C10 C11 C12 0.4(6) . . . .
O2 C7 C12 C11 178.6(3) . . . .
C8 C7 C12 C11 -1.1(5) . . . .
C10 C11 C12 C7 0.4(6) . . . .
C17 O7 C13 O8 60.8(3) . . . .
C17 O7 C13 C14 -59.1(3) . . . .
O7 C13 C14 O9 -69.6(3) . . . .
O8 C13 C14 O9 167.9(2) . . . .
O7 C13 C14 C15 54.5(3) . . . .
O8 C13 C14 C15 -68.0(3) . . . .
O9 C14 C15 O10 -49.4(3) . . . .
C13 C14 C15 O10 -172.1(2) . . . .
O9 C14 C15 C16 71.9(3) . . . .
C13 C14 C15 C16 -50.7(3) . . . .
O10 C15 C16 O11 -68.5(3) . . . .
C14 C15 C16 O11 170.3(3) . . . .
O10 C15 C16 C17 170.9(2) . . . .
C14 C15 C16 C17 49.7(3) . . . .
C13 O7 C17 C18 179.6(2) . . . .
C13 O7 C17 C16 55.9(3) . . . .
O11 C16 C17 O7 -169.9(2) . . . .
C15 C16 C17 O7 -50.0(3) . . . .
O11 C16 C17 C18 70.7(3) . . . .
C15 C16 C17 C18 -169.4(3) . . . .
O7 C17 C18 O12 -61.2(3) . . . .
C16 C17 C18 O12 61.0(3) . . . .
C9 C10 O8 C13 10.2(5) . . . .
C11 C10 O8 C13 -170.0(3) . . . .
O7 C13 O8 C10 64.4(3) . . . .
C14 C13 O8 C10 -172.6(3) . . . .
C16 C15 O10 Na1 -21.2(4) . . . 2_656
C14 C15 O10 Na1 102.3(3) . . . 2_656
C17 C18 O12 Na1 78.0(4) . . . 2_556
C23 O13 C19 O14 63.7(3) . . . .
Na2 O13 C19 O14 -158.13(17) . . . .
C23 O13 C19 C20 -56.9(3) . . . .
Na2 O13 C19 C20 81.3(3) . . . .
O14 C19 C20 O15 157.5(2) . . . .
O13 C19 C20 O15 -79.0(3) . . . .
O14 C19 C20 C21 -78.9(3) . . . .
O13 C19 C20 C21 44.5(3) . . . .
O15 C20 C21 O16 -43.8(3) . . . .
C19 C20 C21 O16 -166.1(3) . . . .
O15 C20 C21 C22 77.4(3) . . . .
C19 C20 C21 C22 -44.8(3) . . . .
O16 C21 C22 O17 -56.7(3) . . . .
C20 C21 C22 O17 179.3(2) . . . .
O16 C21 C22 C23 179.5(2) . . . .
C20 C21 C22 C23 55.4(3) . . . .
C19 O13 C23 C24 -172.9(2) . . . .
Na2 O13 C23 C24 40.2(3) . . . .
C19 O13 C23 C22 65.6(3) . . . .
Na2 O13 C23 C22 -81.2(2) . . . .
O17 C22 C23 O13 173.5(2) . . . .
C21 C22 C23 O13 -63.9(3) . . . .
O17 C22 C23 C24 55.6(3) . . . .
C21 C22 C23 C24 178.2(2) . . . .
O13 C23 C24 O18 -64.1(3) . . . .
C22 C23 C24 O18 53.2(3) . . . .
O13 C19 O14 C25 80.0(3) . . . .
C20 C19 O14 C25 -155.8(3) . . . .
C22 C21 O16 Na2 46.7(3) . . . 1_455
C20 C21 O16 Na2 170.3(2) . . . 1_455
C21 C22 O17 Na2 39.2(3) . . . 1_455
C23 C22 O17 Na2 161.37(19) . . . 1_455
C23 C24 O18 Na2 52.7(3) . . . .
C19 O14 C25 C30 156.8(3) . . . .
C19 O14 C25 C26 -24.5(5) . . . .
C30 C25 C26 C27 -1.8(6) . . . .
O14 C25 C26 C27 179.5(4) . . . .
C25 C26 C27 C28 1.6(6) . . . .
C26 C27 C28 O21 -177.2(3) . . . .
C26 C27 C28 C29 -0.1(6) . . . .
C27 C28 C29 C30 -1.3(5) . . . .
O21 C28 C29 C30 175.6(3) . . . .
O14 C25 C30 C29 179.2(3) . . . .
C26 C25 C30 C29 0.4(5) . . . .
C28 C29 C30 C25 1.1(5) . . . .
C35 O19 C31 O21 60.7(3) . . . .
C35 O19 C31 C32 -59.2(3) . . . .
O19 C31 C32 O22 -69.3(3) . . . .
O21 C31 C32 O22 168.4(2) . . . .
O19 C31 C32 C33 55.7(3) . . . .
O21 C31 C32 C33 -66.7(3) . . . .
O22 C32 C33 O23 -52.2(3) . . . .
C31 C32 C33 O23 -174.9(2) . . . .
O22 C32 C33 C34 69.9(3) . . . .
C31 C32 C33 C34 -52.8(3) . . . .
O23 C33 C34 O24 -65.1(4) . . . .
C32 C33 C34 O24 173.8(3) . . . .
O23 C33 C34 C35 173.0(3) . . . .
C32 C33 C34 C35 51.9(4) . . . .
C31 O19 C35 C36 179.0(3) . . . .
C31 O19 C35 C34 55.7(3) . . . .
O24 C34 C35 O19 -174.2(3) . . . .
C33 C34 C35 O19 -50.9(4) . . . .
O24 C34 C35 C36 67.0(4) . . . .
C33 C34 C35 C36 -169.7(3) . . . .
O19 C35 C36 O20 -55.2(4) . . . .
C34 C35 C36 O20 66.5(4) . . . .
C35 C36 O20 Na2 64.5(4) . . . 2_645
C27 C28 O21 C31 -162.7(3) . . . .
C29 C28 O21 C31 20.3(5) . . . .
O19 C31 O21 C28 63.8(3) . . . .
C32 C31 O21 C28 -173.2(3) . . . .
C34 C33 O23 Na2 -20.8(4) . . . 2_745
C32 C33 O23 Na2 102.5(3) . . . 2_745
O1A C1A C2A C3A 104.2(7) . . . .
C1A O1A C2A C3A -118.3(7) . . . .
O1B C1B C2B C3B 107.0(10) . . . .
C1B O1B C2B C3B -117.1(11) . . . .
