#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119149.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_7119149
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 syn
_chemical_formula_moiety         'C18 H25 Na O12, C3 H8 O, 0.5(H2 O)' 
_chemical_formula_sum            'C21 H34 Na O13.5'
_chemical_formula_weight         525.47
_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                 101.390(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6503(15)
_cell_length_b                   24.440(6)
_cell_length_c                   14.717(3)
_cell_measurement_reflns_used    7273
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.82
_cell_volume                     2344.9(9)
_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 0.924
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19037
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.686
_diffrn_reflns_theta_min         1.411
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
; 
 Flack x determined using 2994 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(16)
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+0.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.636
_reflns_number_gt                8327
_reflns_number_total             9458
_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            'C42 H68 Na2 O27'
_cod_original_formula_weight         1050.94
_cod_original_formula_moiety         '2(C18 H25 Na O12), 2(C3 H8 O), H2 O' 
_cod_original_formula_units_Z            2
_cod_database_code               7119149
_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   0.977
_shelx_estimated_absorpt_t_max   0.996
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 -0.1903(3) 0.16688(9) 0.41858(14) 0.0143(4) Uani 1 1 d . . . . .
C1 C -0.2791(4) 0.19024(13) 0.3321(2) 0.0129(6) Uani 1 1 d . . . . .
H1 H -0.1778 0.1874 0.2903 0.015 Uiso 1 1 calc R U . . .
C2 C -0.4767(4) 0.16067(13) 0.2855(2) 0.0138(6) Uani 1 1 d . . . . .
H2 H -0.5436 0.1816 0.2292 0.017 Uiso 1 1 calc R U . . .
C3 C -0.6248(4) 0.15653(13) 0.3524(2) 0.0127(6) Uani 1 1 d . . . . .
H3 H -0.6648 0.1943 0.3678 0.015 Uiso 1 1 calc R U . . .
C4 C -0.5120(4) 0.12919(13) 0.4406(2) 0.0112(6) Uani 1 1 d . . . . .
H4 H -0.4595 0.0929 0.4243 0.013 Uiso 1 1 calc R U . . .
C5 C -0.3286(4) 0.16514(13) 0.4839(2) 0.0123(6) Uani 1 1 d . . . . .
H5 H -0.3774 0.2030 0.4939 0.015 Uiso 1 1 calc R U . . .
C6 C -0.2052(4) 0.14332(13) 0.5733(2) 0.0144(6) Uani 1 1 d . . . . .
H6 H -0.0869 0.1678 0.5951 0.017 Uiso 1 1 calc R U . . .
H6A H -0.2913 0.1431 0.6210 0.017 Uiso 1 1 calc R U . . .
O2 O -0.3272(3) 0.24617(9) 0.34042(15) 0.0152(4) Uani 1 1 d . . . . .
O3 O -0.4292(3) 0.10710(9) 0.25901(15) 0.0178(5) Uani 1 1 d . . . . .
H3A H -0.3734 0.1089 0.2126 0.027 Uiso 1 1 calc R U . . .
Na1 Na 0.02991(17) 0.08173(5) 0.42767(8) 0.0166(3) Uani 1 1 d . . . . .
O4 O -0.8056(3) 0.12654(9) 0.31527(15) 0.0163(5) Uani 1 1 d . . . . .
H4A H -0.8502 0.1364 0.2603 0.025 Uiso 1 1 calc R U . . .
O5 O -0.6484(3) 0.12067(10) 0.50282(14) 0.0154(5) Uani 1 1 d . . . . .
H5A H -0.6042 0.0950 0.5393 0.023 Uiso 1 1 calc R U . . .
O6 O -0.1318(3) 0.08902(9) 0.56269(14) 0.0146(4) Uani 1 1 d . . . . .
H6B H -0.2177 0.0662 0.5744 0.022 Uiso 1 1 calc R U . . .
C7 C -0.1625(4) 0.28302(13) 0.3569(2) 0.0141(6) Uani 1 1 d . . . . .
C8 C -0.2119(4) 0.33814(14) 0.3503(2) 0.0151(6) Uani 1 1 d . . . . .
H8 H -0.3517 0.3491 0.3384 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0570(5) 0.37758(14) 0.3612(2) 0.0163(6) Uani 1 1 d . . . . .
H9 H -0.0909 0.4154 0.3560 0.020 Uiso 1 1 calc R U . . .
C10 C 0.1489(4) 0.36098(14) 0.3799(2) 0.0145(6) Uani 1 1 d . . . . .
C11 C 0.1961(4) 0.30641(14) 0.3890(2) 0.0195(7) Uani 1 1 d . . . . .
H11 H 0.3357 0.2953 0.4031 0.023 Uiso 1 1 calc R U . . .
C12 C 0.0416(5) 0.26689(14) 0.3779(3) 0.0215(7) Uani 1 1 d . . . . .
H12 H 0.0760 0.2292 0.3846 0.026 Uiso 1 1 calc R U . . .
O7 O 0.2175(3) 0.46429(9) 0.48383(14) 0.0127(4) Uani 1 1 d . . . . .
C13 C 0.2813(4) 0.45308(13) 0.3995(2) 0.0133(6) Uani 1 1 d . . . . .
H13 H 0.1710 0.4655 0.3472 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4803(4) 0.48339(13) 0.3928(2) 0.0134(6) Uani 1 1 d . . . . .
H14 H 0.5276 0.4702 0.3363 0.016 Uiso 1 1 calc R U . . .
C15 C 0.6453(4) 0.46865(13) 0.4783(2) 0.0133(6) Uani 1 1 d . . . . .
H15 H 0.6844 0.4294 0.4732 0.016 Uiso 1 1 calc R U . . .
C16 C 0.5715(4) 0.47641(13) 0.5691(2) 0.0135(6) Uani 1 1 d . . . . .
H16 H 0.5592 0.5164 0.5814 0.016 Uiso 1 1 calc R U . . .
C17 C 0.3641(4) 0.44855(14) 0.5661(2) 0.0136(6) Uani 1 1 d . . . . .
H17 H 0.3840 0.4080 0.5651 0.016 Uiso 1 1 calc R U . . .
C18 C 0.2623(5) 0.46288(14) 0.6470(2) 0.0169(7) Uani 1 1 d . . . . .
H18 H 0.1336 0.4417 0.6414 0.020 Uiso 1 1 calc R U . . .
H18A H 0.3542 0.4520 0.7056 0.020 Uiso 1 1 calc R U . . .
O8 O 0.3151(3) 0.39656(9) 0.38823(15) 0.0158(5) Uani 1 1 d . . . . .
O9 O 0.4434(3) 0.54009(9) 0.38353(14) 0.0132(4) Uani 1 1 d . . . . .
O10 O 0.8229(3) 0.50205(9) 0.47766(15) 0.0161(5) Uani 1 1 d . . . . .
H10 H 0.7905 0.5352 0.4788 0.024 Uiso 1 1 calc R U . . .
O11 O 0.7223(3) 0.45285(10) 0.64009(15) 0.0207(5) Uani 1 1 d . . . . .
H11A H 0.7320 0.4714 0.6888 0.031 Uiso 1 1 calc R U . . .
O12 O 0.2168(3) 0.51973(10) 0.65082(15) 0.0189(5) Uani 1 1 d . . . . .
H12A H 0.3173 0.5360 0.6831 0.028 Uiso 1 1 calc R U . . .
O13 O 0.3414(3) 0.52596(9) 0.04858(14) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.3143(4) 0.50240(13) 0.1334(2) 0.0138(6) Uani 1 1 d . . . . .
H19 H 0.4464 0.5059 0.1793 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1452(4) 0.52996(13) 0.1745(2) 0.0139(6) Uani 1 1 d . . . . .
H20 H 0.1060 0.5046 0.2214 0.017 Uiso 1 1 calc R U . . .
C21 C -0.0470(4) 0.54136(13) 0.1002(2) 0.0128(6) Uani 1 1 d . . . . .
H21 H -0.1162 0.5055 0.0825 0.015 Uiso 1 1 calc R U . . .
C22 C 0.0061(4) 0.56617(13) 0.01315(19) 0.0112(6) Uani 1 1 d . . . . .
H22 H 0.0748 0.6022 0.0293 0.013 Uiso 1 1 calc R U . . .
C23 C 0.1554(4) 0.52802(13) -0.0222(2) 0.0129(6) Uani 1 1 d . . . . .
H23 H 0.0943 0.4906 -0.0318 0.015 Uiso 1 1 calc R U . . .
C24 C 0.2133(4) 0.54771(13) -0.1110(2) 0.0143(6) Uani 1 1 d . . . . .
H24 H 0.3210 0.5235 -0.1266 0.017 Uiso 1 1 calc R U . . .
H24A H 0.0920 0.5453 -0.1621 0.017 Uiso 1 1 calc R U . . .
O14 O 0.2632(3) 0.44605(9) 0.12377(16) 0.0170(5) Uani 1 1 d . . . . .
O15 O 0.2242(3) 0.57872(10) 0.22079(14) 0.0167(4) Uani 1 1 d . . . . .
H15A H 0.2985 0.5708 0.2722 0.025 Uiso 1 1 calc R U . . .
O16 O -0.1903(3) 0.57594(11) 0.13135(14) 0.0201(5) Uani 1 1 d . . . . .
H16A H -0.1446 0.5850 0.1866 0.030 Uiso 1 1 calc R U . . .
O17 O -0.1776(3) 0.57483(9) -0.05424(13) 0.0122(4) Uani 1 1 d . . . . .
H17A H -0.1630 0.6023 -0.0866 0.018 Uiso 1 1 calc R U . . .
O18 O 0.2865(3) 0.60273(9) -0.10345(14) 0.0135(4) Uani 1 1 d . . . . .
H18B H 0.1868 0.6244 -0.1162 0.020 Uiso 1 1 calc R U . . .
Na2 Na 0.55284(16) 0.61370(5) 0.02364(8) 0.0155(3) Uani 1 1 d . . . . .
C25 C 0.4249(4) 0.40954(14) 0.1223(2) 0.0184(7) Uani 1 1 d . . . . .
C26 C 0.6147(5) 0.42595(16) 0.1072(3) 0.0294(8) Uani 1 1 d . . . . .
H26 H 0.6402 0.4636 0.0983 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7679(5) 0.38770(15) 0.1051(3) 0.0263(8) Uani 1 1 d . . . . .
H27 H 0.8986 0.3993 0.0957 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7312(5) 0.33325(14) 0.1166(2) 0.0167(6) Uani 1 1 d . . . . .
C29 C 0.5430(5) 0.31684(14) 0.1350(2) 0.0197(7) Uani 1 1 d . . . . .
H29 H 0.5182 0.2793 0.1450 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3905(5) 0.35562(14) 0.1386(2) 0.0191(7) Uani 1 1 d . . . . .
H30 H 0.2630 0.3445 0.1525 0.023 Uiso 1 1 calc R U . . .
O19 O 0.7335(3) 0.22616(9) 0.02325(15) 0.0154(5) Uani 1 1 d . . . . .
C31 C 0.8594(4) 0.24111(14) 0.1084(2) 0.0148(6) Uani 1 1 d . . . . .
H31 H 0.7896 0.2302 0.1599 0.018 Uiso 1 1 calc R U . . .
C32 C 1.0695(4) 0.21277(13) 0.1228(2) 0.0136(6) Uani 1 1 d . . . . .
H32 H 1.1581 0.2288 0.1793 0.016 Uiso 1 1 calc R U . . .
C33 C 1.1675(4) 0.22622(13) 0.0395(2) 0.0150(6) Uani 1 1 d . . . . .
H33 H 1.2035 0.2660 0.0424 0.018 Uiso 1 1 calc R U . . .
C34 C 1.0315(4) 0.21486(14) -0.0536(2) 0.0152(6) Uani 1 1 d . . . . .
H34 H 1.0236 0.1746 -0.0660 0.018 Uiso 1 1 calc R U . . .
C35 C 0.8152(4) 0.23857(14) -0.0588(2) 0.0162(7) Uani 1 1 d . . . . .
H35 H 0.8222 0.2792 -0.0652 0.019 Uiso 1 1 calc R U . . .
C36 C 0.6580(5) 0.21642(15) -0.1395(2) 0.0197(7) Uani 1 1 d . . . . .
H36 H 0.5295 0.2378 -0.1454 0.024 Uiso 1 1 calc R U . . .
H36A H 0.7102 0.2210 -0.1975 0.024 Uiso 1 1 calc R U . . .
O20 O 0.6151(3) 0.15991(10) -0.12730(16) 0.0200(5) Uani 1 1 d . . . . .
H20A H 0.6694 0.1409 -0.1635 0.030 Uiso 1 1 calc R U . . .
O21 O 0.8957(3) 0.29842(9) 0.11350(16) 0.0173(5) Uani 1 1 d . . . . .
O22 O 1.0478(3) 0.15664(9) 0.13864(14) 0.0124(4) Uani 1 1 d . . . . .
O23 O 1.3546(3) 0.19527(9) 0.04893(16) 0.0180(5) Uani 1 1 d . . . . .
H23A H 1.4449 0.2145 0.0316 0.027 Uiso 1 1 calc R U . . .
O24 O 1.1181(4) 0.24233(11) -0.12252(16) 0.0242(5) Uani 1 1 d . . . . .
H24B H 1.1273 0.2204 -0.1654 0.036 Uiso 1 1 calc R U . . .
O26 O 0.2020(4) 0.19749(11) 0.71669(18) 0.0306(6) Uani 1 1 d . . . . .
H63 H 0.2263 0.1645 0.7069 0.046 Uiso 1 1 calc R U . . .
O27 O -0.3146(4) 0.48872(11) -0.18516(18) 0.0341(6) Uani 1 1 d . . . . .
H80 H -0.3055 0.5187 -0.1567 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2762(6) 0.23114(18) 0.6511(3) 0.0333(9) Uani 1 1 d . . . . .
H65 H 0.2227 0.2177 0.5875 0.040 Uiso 1 1 calc R U . . .
H66 H 0.4279 0.2297 0.6626 0.040 Uiso 1 1 calc R U . . .
C40 C -0.3441(6) 0.44515(16) -0.1231(3) 0.0321(9) Uani 1 1 d . . . . .
H67 H -0.4916 0.4423 -0.1210 0.038 Uiso 1 1 calc R U . . .
H68 H -0.2685 0.4538 -0.0598 0.038 Uiso 1 1 calc R U . . .
C41 C -0.2696(7) 0.39054(17) -0.1535(3) 0.0367(9) Uani 1 1 d . . . . .
H69 H -0.3351 0.3838 -0.2190 0.044 Uiso 1 1 calc R U . . .
H70 H -0.3134 0.3610 -0.1156 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2060(8) 0.28971(19) 0.6605(3) 0.0443(11) Uani 1 1 d . . . . .
H71 H 0.2718 0.3137 0.6207 0.053 Uiso 1 1 calc R U . . .
H72 H 0.2524 0.3018 0.7255 0.053 Uiso 1 1 calc R U . . .
C42 C -0.0352(7) 0.3881(2) -0.1439(3) 0.0483(12) Uani 1 1 d . . . . .
H73 H 0.0092 0.4171 -0.1815 0.072 Uiso 1 1 calc R U . . .
H74 H 0.0039 0.3524 -0.1654 0.072 Uiso 1 1 calc R U . . .
H75 H 0.0306 0.3932 -0.0788 0.072 Uiso 1 1 calc R U . . .
C39 C -0.0266(8) 0.2964(2) 0.6335(3) 0.0513(12) Uani 1 1 d . . . . .
H76 H -0.0735 0.2851 0.5689 0.077 Uiso 1 1 calc R U . . .
H77 H -0.0628 0.3349 0.6404 0.077 Uiso 1 1 calc R U . . .
H78 H -0.0927 0.2736 0.6739 0.077 Uiso 1 1 calc R U . . .
O1W O 0.2311(3) 0.08064(11) 0.69236(15) 0.0231(5) Uani 1 1 d D . . . .
H2W H 0.322(5) 0.065(2) 0.668(3) 0.059(16) Uiso 1 1 d D . . . .
H1W H 0.126(5) 0.070(2) 0.651(3) 0.058(15) Uiso 1 1 d D . . . .
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 113.6(2) . .
C1 O1 Na1 120.91(17) . .
C5 O1 Na1 112.03(16) . .
O1 C1 O2 111.9(2) . .
O1 C1 C2 112.3(2) . .
O2 C1 C2 107.8(2) . .
O3 C2 C3 108.8(2) . .
O3 C2 C1 109.8(2) . .
C3 C2 C1 110.3(2) . .
O4 C3 C4 109.8(2) . .
O4 C3 C2 113.0(2) . .
C4 C3 C2 107.9(2) . .
O5 C4 C3 110.1(2) . .
O5 C4 C5 111.8(2) . .
C3 C4 C5 108.7(2) . .
O1 C5 C6 106.3(2) . .
O1 C5 C4 107.2(2) . .
C6 C5 C4 114.3(3) . .
O6 C6 C5 111.8(2) . .
C7 O2 C1 116.9(2) . .
O12 Na1 O5 161.65(10) 2_546 1_655
O12 Na1 O4 108.69(9) 2_546 1_655
O5 Na1 O4 69.73(7) 1_655 1_655
O12 Na1 O6 93.99(8) 2_546 .
O5 Na1 O6 95.26(8) 1_655 .
O4 Na1 O6 148.63(10) 1_655 .
O12 Na1 O10 85.98(9) 2_546 2_646
O5 Na1 O10 80.54(8) 1_655 2_646
O4 Na1 O10 123.93(8) 1_655 2_646
O6 Na1 O10 77.81(8) . 2_646
O12 Na1 O1 99.36(8) 2_546 .
O5 Na1 O1 98.74(8) 1_655 .
O4 Na1 O1 85.81(8) 1_655 .
O6 Na1 O1 68.94(7) . .
O10 Na1 O1 146.57(8) 2_646 .
C3 O4 Na1 115.68(17) . 1_455
C4 O5 Na1 112.58(17) . 1_455
C6 O6 Na1 111.72(17) . .
C8 C7 C12 120.0(3) . .
C8 C7 O2 116.5(3) . .
C12 C7 O2 123.5(3) . .
C7 C8 C9 120.2(3) . .
C8 C9 C10 119.5(3) . .
C11 C10 O8 115.9(3) . .
C11 C10 C9 119.8(3) . .
O8 C10 C9 124.3(3) . .
C10 C11 C12 120.9(3) . .
C7 C12 C11 119.6(3) . .
C13 O7 C17 114.3(2) . .
O8 C13 O7 111.9(2) . .
O8 C13 C14 107.7(2) . .
O7 C13 C14 112.0(2) . .
O9 C14 C13 110.2(2) . .
O9 C14 C15 113.1(2) . .
C13 C14 C15 108.6(2) . .
O10 C15 C16 110.0(2) . .
O10 C15 C14 108.4(2) . .
C16 C15 C14 112.7(2) . .
O11 C16 C15 107.0(2) . .
O11 C16 C17 110.0(2) . .
C15 C16 C17 111.3(2) . .
O7 C17 C18 105.2(2) . .
O7 C17 C16 111.1(2) . .
C18 C17 C16 114.4(3) . .
O12 C18 C17 112.7(3) . .
C10 O8 C13 118.6(2) . .
C15 O10 Na1 132.54(17) . 2_656
C18 O12 Na1 137.61(19) . 2_556
C19 O13 C23 114.0(2) . .
C19 O13 Na2 128.18(17) . .
C23 O13 Na2 105.96(16) . .
O13 C19 O14 112.0(2) . .
O13 C19 C20 113.5(2) . .
O14 C19 C20 106.6(2) . .
O15 C20 C19 109.1(2) . .
O15 C20 C21 111.5(3) . .
C19 C20 C21 111.8(2) . .
O16 C21 C22 108.5(2) . .
O16 C21 C20 113.4(2) . .
C22 C21 C20 111.9(2) . .
O17 C22 C21 109.6(2) . .
O17 C22 C23 112.2(2) . .
C21 C22 C23 108.6(2) . .
O13 C23 C24 107.7(2) . .
O13 C23 C22 107.2(2) . .
C24 C23 C22 113.2(2) . .
O18 C24 C23 111.9(2) . .
C25 O14 C19 116.8(2) . .
C21 O16 Na2 118.39(17) . 1_455
C22 O17 Na2 109.29(15) . 1_455
C24 O18 Na2 111.46(17) . .
O16 Na2 O18 149.22(10) 1_655 .
O16 Na2 O20 97.46(9) 1_655 2_655
O18 Na2 O20 101.17(9) . 2_655
O16 Na2 O23 114.99(9) 1_655 2_755
O18 Na2 O23 87.66(8) . 2_755
O20 Na2 O23 94.95(9) 2_655 2_755
O16 Na2 O17 70.04(8) 1_655 1_655
O18 Na2 O17 95.09(8) . 1_655
O20 Na2 O17 163.05(9) 2_655 1_655
O23 Na2 O17 80.86(8) 2_755 1_655
O16 Na2 O13 85.47(9) 1_655 .
O18 Na2 O13 71.01(7) . .
O20 Na2 O13 88.02(8) 2_655 .
O23 Na2 O13 158.63(8) 2_755 .
O17 Na2 O13 101.89(8) 1_655 .
C30 C25 C26 119.8(3) . .
C30 C25 O14 117.1(3) . .
C26 C25 O14 123.0(3) . .
C25 C26 C27 120.4(3) . .
C28 C27 C26 120.1(3) . .
C27 C28 C29 119.6(3) . .
C27 C28 O21 115.4(3) . .
C29 C28 O21 124.9(3) . .
C28 C29 C30 120.0(3) . .
C25 C30 C29 119.9(3) . .
C31 O19 C35 115.5(2) . .
O19 C31 O21 111.5(2) . .
O19 C31 C32 111.7(2) . .
O21 C31 C32 107.3(2) . .
O22 C32 C33 114.6(3) . .
O22 C32 C31 110.1(2) . .
C33 C32 C31 108.2(2) . .
O23 C33 C34 110.0(2) . .
O23 C33 C32 107.9(2) . .
C34 C33 C32 114.4(2) . .
O24 C34 C33 107.7(2) . .
O24 C34 C35 107.0(2) . .
C33 C34 C35 111.2(2) . .
O19 C35 C36 105.3(2) . .
O19 C35 C34 112.4(2) . .
C36 C35 C34 113.4(3) . .
O20 C36 C35 111.7(3) . .
C36 O20 Na2 132.70(19) . 2_645
C28 O21 C31 118.5(2) . .
C33 O23 Na2 133.39(18) . 2_745
O26 C37 C38 109.1(3) . .
O27 C40 C41 111.7(3) . .
C40 C41 C42 112.9(4) . .
C37 C38 C39 113.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.414(4) .
O1 C5 1.456(3) .
O1 Na1 2.533(3) .
C1 O2 1.415(4) .
C1 C2 1.537(4) .
C2 O3 1.419(4) .
C2 C3 1.527(4) .
C3 O4 1.422(3) .
C3 C4 1.520(4) .
C4 O5 1.426(3) .
C4 C5 1.536(4) .
C5 C6 1.505(4) .
C6 O6 1.433(4) .
O2 C7 1.402(4) .
Na1 O12 2.361(3) 2_546
Na1 O5 2.403(2) 1_655
Na1 O4 2.418(2) 1_655
Na1 O6 2.446(2) .
Na1 O10 2.481(3) 2_646
O4 Na1 2.418(2) 1_455
O5 Na1 2.402(2) 1_455
C7 C8 1.385(5) .
C7 C12 1.388(4) .
C8 C9 1.397(4) .
C9 C10 1.403(4) .
C10 C11 1.370(5) .
C10 O8 1.392(3) .
C11 C12 1.396(4) .
O7 C13 1.416(3) .
O7 C17 1.448(4) .
C13 O8 1.414(4) .
C13 C14 1.536(4) .
C14 O9 1.409(4) .
C14 C15 1.539(4) .
C15 O10 1.437(3) .
C15 C16 1.524(4) .
C16 O11 1.420(4) .
C16 C17 1.531(4) .
C17 C18 1.522(4) .
C18 O12 1.425(4) .
O10 Na1 2.481(3) 2_656
O12 Na1 2.361(3) 2_556
O13 C19 1.419(4) .
O13 C23 1.452(3) .
O13 Na2 2.629(2) .
C19 O14 1.419(4) .
C19 C20 1.534(4) .
C20 O15 1.421(4) .
C20 C21 1.534(4) .
C21 O16 1.416(4) .
C21 C22 1.520(4) .
C22 O17 1.429(3) .
C22 C23 1.526(4) .
C23 C24 1.513(4) .
C24 O18 1.427(4) .
O14 C25 1.401(4) .
O16 Na2 2.283(2) 1_455
O17 Na2 2.499(2) 1_455
O18 Na2 2.323(2) .
Na2 O16 2.283(2) 1_655
Na2 O20 2.350(3) 2_655
Na2 O23 2.399(3) 2_755
Na2 O17 2.499(2) 1_655
C25 C30 1.367(5) .
C25 C26 1.383(4) .
C26 C27 1.388(5) .
C27 C28 1.369(5) .
C28 C29 1.391(4) .
C28 O21 1.394(4) .
C29 C30 1.397(4) .
O19 C31 1.411(4) .
O19 C35 1.451(4) .
C31 O21 1.421(4) .
C31 C32 1.536(4) .
C32 O22 1.404(4) .
C32 C33 1.532(4) .
C33 O23 1.439(3) .
C33 C34 1.512(4) .
C34 O24 1.428(4) .
C34 C35 1.539(4) .
C35 C36 1.518(5) .
C36 O20 1.429(4) .
O20 Na2 2.350(3) 2_645
O23 Na2 2.399(3) 2_745
O26 C37 1.428(5) .
O27 C40 1.441(5) .
C37 C38 1.520(6) .
C40 C41 1.521(6) .
C41 C42 1.539(6) .
C38 C39 1.528(7) .
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 64.8(3) . . . .
Na1 O1 C1 O2 -157.57(16) . . . .
C5 O1 C1 C2 -56.6(3) . . . .
Na1 O1 C1 C2 81.1(2) . . . .
O1 C1 C2 O3 -67.7(3) . . . .
O2 C1 C2 O3 168.6(2) . . . .
O1 C1 C2 C3 52.2(3) . . . .
O2 C1 C2 C3 -71.5(3) . . . .
O3 C2 C3 O4 -55.8(3) . . . .
C1 C2 C3 O4 -176.3(2) . . . .
O3 C2 C3 C4 65.8(3) . . . .
C1 C2 C3 C4 -54.7(3) . . . .
O4 C3 C4 O5 -52.2(3) . . . .
C2 C3 C4 O5 -175.7(2) . . . .
O4 C3 C4 C5 -174.9(2) . . . .
C2 C3 C4 C5 61.6(3) . . . .
C1 O1 C5 C6 -175.8(2) . . . .
Na1 O1 C5 C6 42.8(3) . . . .
C1 O1 C5 C4 61.5(3) . . . .
Na1 O1 C5 C4 -79.9(2) . . . .
O5 C4 C5 O1 174.7(2) . . . .
C3 C4 C5 O1 -63.6(3) . . . .
O5 C4 C5 C6 57.1(3) . . . .
C3 C4 C5 C6 178.8(2) . . . .
O1 C5 C6 O6 -61.7(3) . . . .
C4 C5 C6 O6 56.4(3) . . . .
O1 C1 O2 C7 73.2(3) . . . .
C2 C1 O2 C7 -162.8(2) . . . .
C4 C3 O4 Na1 32.3(3) . . . 1_455
C2 C3 O4 Na1 152.8(2) . . . 1_455
C3 C4 O5 Na1 46.6(3) . . . 1_455
C5 C4 O5 Na1 167.54(18) . . . 1_455
C5 C6 O6 Na1 48.6(3) . . . .
C1 O2 C7 C8 170.0(3) . . . .
C1 O2 C7 C12 -9.2(4) . . . .
C12 C7 C8 C9 2.5(5) . . . .
O2 C7 C8 C9 -176.8(3) . . . .
C7 C8 C9 C10 -0.7(5) . . . .
C8 C9 C10 C11 -1.2(5) . . . .
C8 C9 C10 O8 177.3(3) . . . .
O8 C10 C11 C12 -177.2(3) . . . .
C9 C10 C11 C12 1.5(5) . . . .
C8 C7 C12 C11 -2.2(5) . . . .
O2 C7 C12 C11 177.0(3) . . . .
C10 C11 C12 C7 0.3(5) . . . .
C17 O7 C13 O8 60.9(3) . . . .
C17 O7 C13 C14 -60.3(3) . . . .
O8 C13 C14 O9 167.4(2) . . . .
O7 C13 C14 O9 -69.1(3) . . . .
O8 C13 C14 C15 -68.3(3) . . . .
O7 C13 C14 C15 55.2(3) . . . .
O9 C14 C15 O10 -50.5(3) . . . .
C13 C14 C15 O10 -173.1(2) . . . .
O9 C14 C15 C16 71.6(3) . . . .
C13 C14 C15 C16 -51.0(3) . . . .
O10 C15 C16 O11 -68.7(3) . . . .
C14 C15 C16 O11 170.2(2) . . . .
O10 C15 C16 C17 171.1(2) . . . .
C14 C15 C16 C17 49.9(3) . . . .
C13 O7 C17 C18 -178.6(2) . . . .
C13 O7 C17 C16 57.1(3) . . . .
O11 C16 C17 O7 -169.1(2) . . . .
C15 C16 C17 O7 -50.7(3) . . . .
O11 C16 C17 C18 71.9(3) . . . .
C15 C16 C17 C18 -169.6(3) . . . .
O7 C17 C18 O12 -60.4(3) . . . .
C16 C17 C18 O12 61.8(3) . . . .
C11 C10 O8 C13 -166.6(3) . . . .
C9 C10 O8 C13 14.8(4) . . . .
O7 C13 O8 C10 64.5(3) . . . .
C14 C13 O8 C10 -172.0(2) . . . .
C16 C15 O10 Na1 -17.1(3) . . . 2_656
C14 C15 O10 Na1 106.6(3) . . . 2_656
C17 C18 O12 Na1 76.4(3) . . . 2_556
C23 O13 C19 O14 66.0(3) . . . .
Na2 O13 C19 O14 -156.79(16) . . . .
C23 O13 C19 C20 -54.8(3) . . . .
Na2 O13 C19 C20 82.4(3) . . . .
O13 C19 C20 O15 -80.2(3) . . . .
O14 C19 C20 O15 156.0(2) . . . .
O13 C19 C20 C21 43.6(3) . . . .
O14 C19 C20 C21 -80.2(3) . . . .
O15 C20 C21 O16 -46.1(3) . . . .
C19 C20 C21 O16 -168.5(3) . . . .
O15 C20 C21 C22 77.1(3) . . . .
C19 C20 C21 C22 -45.3(4) . . . .
O16 C21 C22 O17 -55.4(3) . . . .
C20 C21 C22 O17 178.8(2) . . . .
O16 C21 C22 C23 -178.2(2) . . . .
C20 C21 C22 C23 55.9(3) . . . .
C19 O13 C23 C24 -173.4(2) . . . .
Na2 O13 C23 C24 40.3(2) . . . .
C19 O13 C23 C22 64.4(3) . . . .
Na2 O13 C23 C22 -81.9(2) . . . .
O17 C22 C23 O13 175.4(2) . . . .
C21 C22 C23 O13 -63.4(3) . . . .
O17 C22 C23 C24 56.7(3) . . . .
C21 C22 C23 C24 177.9(2) . . . .
O13 C23 C24 O18 -65.5(3) . . . .
C22 C23 C24 O18 52.9(3) . . . .
O13 C19 O14 C25 79.2(3) . . . .
C20 C19 O14 C25 -156.1(2) . . . .
C22 C21 O16 Na2 40.8(3) . . . 1_455
C20 C21 O16 Na2 165.9(2) . . . 1_455
C21 C22 O17 Na2 42.8(3) . . . 1_455
C23 C22 O17 Na2 163.48(19) . . . 1_455
C23 C24 O18 Na2 53.6(2) . . . .
C19 O14 C25 C30 162.5(3) . . . .
C19 O14 C25 C26 -16.0(5) . . . .
C30 C25 C26 C27 2.5(6) . . . .
O14 C25 C26 C27 -179.0(3) . . . .
C25 C26 C27 C28 0.9(6) . . . .
C26 C27 C28 C29 -3.2(5) . . . .
C26 C27 C28 O21 -179.9(3) . . . .
C27 C28 C29 C30 2.0(5) . . . .
O21 C28 C29 C30 178.4(3) . . . .
C26 C25 C30 C29 -3.6(5) . . . .
O14 C25 C30 C29 177.8(3) . . . .
C28 C29 C30 C25 1.4(5) . . . .
C35 O19 C31 O21 60.9(3) . . . .
C35 O19 C31 C32 -59.1(3) . . . .
O19 C31 C32 O22 -70.3(3) . . . .
O21 C31 C32 O22 167.2(2) . . . .
O19 C31 C32 C33 55.6(3) . . . .
O21 C31 C32 C33 -66.8(3) . . . .
O22 C32 C33 O23 -51.2(3) . . . .
C31 C32 C33 O23 -174.4(2) . . . .
O22 C32 C33 C34 71.5(3) . . . .
C31 C32 C33 C34 -51.7(4) . . . .
O23 C33 C34 O24 -73.7(3) . . . .
C32 C33 C34 O24 164.8(3) . . . .
O23 C33 C34 C35 169.4(2) . . . .
C32 C33 C34 C35 47.8(4) . . . .
C31 O19 C35 C36 177.4(3) . . . .
C31 O19 C35 C34 53.6(3) . . . .
O24 C34 C35 O19 -163.4(3) . . . .
C33 C34 C35 O19 -46.0(3) . . . .
O24 C34 C35 C36 77.4(3) . . . .
C33 C34 C35 C36 -165.2(3) . . . .
O19 C35 C36 O20 -54.5(3) . . . .
C34 C35 C36 O20 68.7(3) . . . .
C35 C36 O20 Na2 68.9(3) . . . 2_645
C27 C28 O21 C31 -169.0(3) . . . .
C29 C28 O21 C31 14.5(4) . . . .
O19 C31 O21 C28 67.0(3) . . . .
C32 C31 O21 C28 -170.4(2) . . . .
C34 C33 O23 Na2 -22.5(4) . . . 2_745
C32 C33 O23 Na2 102.9(3) . . . 2_745
O27 C40 C41 C42 68.1(5) . . . .
O26 C37 C38 C39 -65.7(4) . . . .
