#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119151.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_7119151
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, 0.765(C3 H6 O), 0.5(H2 O), 0.734(O)' 
_chemical_formula_sum            'C20.29 H30.59 Na O14'
_chemical_formula_weight         1043.19
_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                 102.4297(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6239(5)
_cell_length_b                   24.7720(17)
_cell_length_c                   14.6783(10)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      33.67
_cell_measurement_theta_min      2.85
_cell_volume                     2352.1(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 0.993
_diffrn_measured_fraction_theta_max 0.995
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48209
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.682
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Flack x determined using 7777 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         18582
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0645
_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)+(0.0561P)²+3.4862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                17769
_reflns_number_total             18582
_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            'C40.59 H61.19 Na2 O28'
_cod_original_formula_weight         1043.19
_cod_original_formula_moiety
'2(C18 H25 Na O12), 1.531(C3 H6 O), H2 O, 1.469(O)' 
_cod_original_formula_units_Z            2
_cod_database_code               7119151
_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   0.969
_shelx_estimated_absorpt_t_max   0.989
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 -0.1817(3) 0.16764(9) 0.41864(16) 0.0112(4) Uani 1 1 d . . . . .
C1 C -0.2748(5) 0.19207(12) 0.3330(2) 0.0111(5) Uani 1 1 d . . . . .
H1 H -0.1742 0.1907 0.2911 0.013 Uiso 1 1 calc R U . . .
C2 C -0.4726(5) 0.16309(12) 0.2841(2) 0.0111(5) Uani 1 1 d . . . . .
H2 H -0.5422 0.1840 0.2278 0.013 Uiso 1 1 calc R U . . .
C3 C -0.6200(5) 0.15649(12) 0.3508(2) 0.0116(5) Uani 1 1 d . . . . .
H3 H -0.6648 0.1931 0.3674 0.014 Uiso 1 1 calc R U . . .
C4 C -0.5044(4) 0.12874(12) 0.4395(2) 0.0097(4) Uani 1 1 d . . . . .
H4 H -0.4534 0.0929 0.4225 0.012 Uiso 1 1 calc R U . . .
C5 C -0.3177(5) 0.16382(12) 0.4836(2) 0.0118(5) Uani 1 1 d . . . . .
H5 H -0.3661 0.2007 0.4965 0.014 Uiso 1 1 calc R U . . .
C6 C -0.1873(5) 0.14030(13) 0.5725(2) 0.0143(5) Uani 1 1 d . . . . .
H6 H -0.0631 0.1630 0.5935 0.017 Uiso 1 1 calc R U . . .
H6A H -0.2678 0.1406 0.6220 0.017 Uiso 1 1 calc R U . . .
O2 O -0.3264(4) 0.24703(9) 0.34442(19) 0.0138(4) Uani 1 1 d . . . . .
O3 O -0.4208(4) 0.11094(10) 0.25740(18) 0.0171(5) Uani 1 1 d . . . . .
H3A H -0.3975 0.1122 0.2034 0.026 Uiso 1 1 calc R U . . .
Na1 Na 0.0350(2) 0.08305(6) 0.42393(10) 0.0152(3) Uani 1 1 d . . . . .
O4 O -0.7983(4) 0.12601(11) 0.30977(18) 0.0167(5) Uani 1 1 d . . . . .
H4A H -0.8587 0.1409 0.2599 0.025 Uiso 1 1 calc R U . . .
O5 O -0.6390(4) 0.12036(10) 0.50165(17) 0.0141(4) Uani 1 1 d . . . . .
H5A H -0.5895 0.0964 0.5407 0.021 Uiso 1 1 calc R U . . .
O6 O -0.1249(3) 0.08622(10) 0.55836(17) 0.0135(4) Uani 1 1 d . . . . .
H6B H -0.2291 0.0660 0.5482 0.020 Uiso 1 1 calc R U . . .
C7 C -0.1641(5) 0.28365(12) 0.3604(2) 0.0118(5) Uani 1 1 d . . . . .
C8 C -0.2172(5) 0.33826(12) 0.3541(2) 0.0121(5) Uani 1 1 d . . . . .
H8 H -0.3585 0.3487 0.3413 0.015 Uiso 1 1 calc R U . . .
C9 C -0.0625(5) 0.37755(12) 0.3668(2) 0.0127(5) Uani 1 1 d . . . . .
H9 H -0.0984 0.4147 0.3624 0.015 Uiso 1 1 calc R U . . .
C10 C 0.1445(5) 0.36218(12) 0.3857(2) 0.0118(5) Uani 1 1 d . . . . .
C11 C 0.1979(5) 0.30793(14) 0.3942(3) 0.0199(7) Uani 1 1 d . . . . .
H11 H 0.3393 0.2975 0.4079 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0431(5) 0.26866(14) 0.3823(3) 0.0206(7) Uani 1 1 d . . . . .
H12 H 0.0795 0.2316 0.3893 0.025 Uiso 1 1 calc R U . . .
O7 O 0.2042(3) 0.46429(9) 0.48899(16) 0.0111(4) Uani 1 1 d . . . . .
C13 C 0.2733(5) 0.45330(12) 0.4063(2) 0.0106(5) Uani 1 1 d . . . . .
H13 H 0.1645 0.4653 0.3517 0.013 Uiso 1 1 calc R U . . .
C14 C 0.4758(4) 0.48282(12) 0.4034(2) 0.0103(5) Uani 1 1 d . . . . .
H14 H 0.5261 0.4697 0.3478 0.012 Uiso 1 1 calc R U . . .
C15 C 0.6385(4) 0.46799(12) 0.4917(2) 0.0114(5) Uani 1 1 d . . . . .
H15 H 0.6813 0.4296 0.4865 0.014 Uiso 1 1 calc R U . . .
C16 C 0.5584(5) 0.47442(13) 0.5807(2) 0.0121(5) Uani 1 1 d . . . . .
H16 H 0.5496 0.5137 0.5951 0.015 Uiso 1 1 calc R U . . .
C17 C 0.3458(5) 0.44837(13) 0.5731(2) 0.0124(5) Uani 1 1 d . . . . .
H17 H 0.3619 0.4082 0.5730 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2444(5) 0.46435(16) 0.6536(2) 0.0174(6) Uani 1 1 d . . . . .
H18 H 0.1116 0.4448 0.6471 0.021 Uiso 1 1 calc R U . . .
H18A H 0.3351 0.4532 0.7134 0.021 Uiso 1 1 calc R U . . .
O8 O 0.3110(4) 0.39739(9) 0.39621(19) 0.0139(4) Uani 1 1 d . . . . .
O9 O 0.4414(3) 0.53872(9) 0.39378(16) 0.0116(4) Uani 1 1 d . . . . .
O10 O 0.8163(4) 0.50196(10) 0.49892(19) 0.0146(4) Uani 1 1 d . . . . .
H10 H 0.7918 0.5323 0.5196 0.022 Uiso 1 1 calc R U . . .
O11 O 0.7024(4) 0.44879(12) 0.65470(18) 0.0187(5) Uani 1 1 d . . . . .
H11A H 0.7133 0.4670 0.7038 0.028 Uiso 1 1 calc R U . . .
O12 O 0.2071(4) 0.52086(12) 0.6563(2) 0.0207(5) Uani 1 1 d . . . . .
H12A H 0.3144 0.5364 0.6854 0.031 Uiso 1 1 calc R U . . .
O13 O 0.3592(3) 0.52562(9) 0.05213(17) 0.0122(4) Uani 1 1 d . . . . .
C19 C 0.3344(5) 0.50156(12) 0.1366(2) 0.0128(5) Uani 1 1 d . . . . .
H19 H 0.4701 0.5034 0.1823 0.015 Uiso 1 1 calc R U . . .
C20 C 0.1713(5) 0.52998(12) 0.1802(2) 0.0124(5) Uani 1 1 d . . . . .
H20 H 0.1335 0.5052 0.2277 0.015 Uiso 1 1 calc R U . . .
C21 C -0.0254(5) 0.54275(13) 0.1071(2) 0.0118(5) Uani 1 1 d . . . . .
H21 H -0.1005 0.5081 0.0889 0.014 Uiso 1 1 calc R U . . .
C22 C 0.0255(4) 0.56721(11) 0.0203(2) 0.0091(4) Uani 1 1 d . . . . .
H22 H 0.0988 0.6022 0.0374 0.011 Uiso 1 1 calc R U . . .
C23 C 0.1693(4) 0.52904(12) -0.0172(2) 0.0110(5) Uani 1 1 d . . . . .
H23 H 0.1045 0.4925 -0.0276 0.013 Uiso 1 1 calc R U . . .
C24 C 0.2237(5) 0.54884(13) -0.1063(2) 0.0136(5) Uani 1 1 d . . . . .
H24 H 0.3314 0.5251 -0.1222 0.016 Uiso 1 1 calc R U . . .
H24A H 0.0998 0.5466 -0.1578 0.016 Uiso 1 1 calc R U . . .
O14 O 0.2755(4) 0.44649(10) 0.1243(2) 0.0170(5) Uani 1 1 d . . . . .
O15 O 0.2597(4) 0.57745(10) 0.22669(17) 0.0145(4) Uani 1 1 d . . . . .
H15A H 0.3444 0.5689 0.2758 0.022 Uiso 1 1 calc R U . . .
O16 O -0.1605(4) 0.57805(12) 0.13994(17) 0.0184(5) Uani 1 1 d . . . . .
H16A H -0.1095 0.5864 0.1956 0.028 Uiso 1 1 calc R U . . .
O17 O -0.1628(3) 0.57752(9) -0.04692(15) 0.0107(4) Uani 1 1 d . . . . .
H17A H -0.1470 0.6046 -0.0790 0.016 Uiso 1 1 calc R U . . .
O18 O 0.2978(4) 0.60353(9) -0.09794(17) 0.0126(4) Uani 1 1 d . . . . .
H18B H 0.1997 0.6245 -0.0950 0.019 Uiso 1 1 calc R U . . .
Na2 Na 0.5730(2) 0.61351(6) 0.03049(10) 0.0143(2) Uani 1 1 d . . . . .
C25 C 0.4331(5) 0.41016(13) 0.1203(3) 0.0158(6) Uani 1 1 d . . . . .
C26 C 0.6192(6) 0.42518(15) 0.0982(4) 0.0293(10) Uani 1 1 d . . . . .
H26 H 0.6433 0.4619 0.0849 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7699(6) 0.38646(15) 0.0956(4) 0.0291(10) Uani 1 1 d . . . . .
H27 H 0.8988 0.3969 0.0825 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7322(5) 0.33257(12) 0.1121(2) 0.0129(5) Uani 1 1 d . . . . .
C29 C 0.5471(5) 0.31765(12) 0.1341(2) 0.0129(5) Uani 1 1 d . . . . .
H29 H 0.5218 0.2809 0.1461 0.016 Uiso 1 1 calc R U . . .
C30 C 0.3976(5) 0.35672(12) 0.1388(2) 0.0131(5) Uani 1 1 d . . . . .
H30 H 0.2712 0.3465 0.1547 0.016 Uiso 1 1 calc R U . . .
O19 O 0.7216(3) 0.22681(9) 0.01889(17) 0.0117(4) Uani 1 1 d . . . . .
C31 C 0.8542(5) 0.24153(12) 0.1043(2) 0.0113(5) Uani 1 1 d . . . . .
H31 H 0.7862 0.2317 0.1565 0.014 Uiso 1 1 calc R U . . .
C32 C 1.0631(4) 0.21281(12) 0.1190(2) 0.0102(5) Uani 1 1 d . . . . .
H32 H 1.1552 0.2284 0.1759 0.012 Uiso 1 1 calc R U . . .
C33 C 1.1593(4) 0.22495(12) 0.0354(2) 0.0109(5) Uani 1 1 d . . . . .
H33 H 1.1949 0.2642 0.0368 0.013 Uiso 1 1 calc R U . . .
C34 C 1.0154(5) 0.21263(14) -0.0575(2) 0.0147(5) Uani 1 1 d . . . . .
H34 H 1.0023 0.1726 -0.0656 0.018 Uiso 1 1 calc R U . . .
C35 C 0.8001(5) 0.23708(13) -0.0642(2) 0.0131(5) Uani 1 1 d . . . . .
H35 H 0.8094 0.2770 -0.0724 0.016 Uiso 1 1 calc R U . . .
C36 C 0.6373(5) 0.21479(14) -0.1446(2) 0.0157(5) Uani 1 1 d . . . . .
H36 H 0.5078 0.2357 -0.1501 0.019 Uiso 1 1 calc R U . . .
H36A H 0.6854 0.2191 -0.2035 0.019 Uiso 1 1 calc R U . . .
O20 O 0.5971(4) 0.15907(10) -0.13097(18) 0.0167(4) Uani 1 1 d . . . . .
H20A H 0.6283 0.1407 -0.1741 0.025 Uiso 1 1 calc R U . . .
O21 O 0.8945(4) 0.29772(9) 0.10820(19) 0.0136(4) Uani 1 1 d . . . . .
O22 O 1.0395(3) 0.15771(9) 0.13493(15) 0.0098(4) Uani 1 1 d . . . . .
O23 O 1.3469(3) 0.19458(10) 0.04515(19) 0.0144(4) Uani 1 1 d . . . . .
H23A H 1.4370 0.2136 0.0280 0.022 Uiso 1 1 calc R U . . .
O24 O 1.1045(5) 0.23453(19) -0.1295(2) 0.0373(9) Uani 1 1 d . . . . .
H24B H 1.0170 0.2338 -0.1803 0.056 Uiso 1 1 calc R U . . .
O1W O 0.2047(5) 0.04955(16) 0.69237(19) 0.0289(7) Uani 1 1 d D . . . .
H1W H 0.309(6) 0.043(2) 0.669(4) 0.028(15) Uiso 1 1 d D . . . .
H2W H 0.114(8) 0.058(3) 0.645(3) 0.05(2) Uiso 1 1 d D . . . .
O2W O 0.3222(6) 0.02058(14) 0.2083(3) 0.0217(9) Uani 0.797(12) 1 d . . P A 1
O1A O 0.5375(15) 0.8511(3) 0.2016(5) 0.047(2) Uani 0.531(11) 1 d . . P B 3
C1A C 0.4260(19) 0.8867(5) 0.1338(7) 0.040(2) Uani 0.531(11) 1 d . . P B 3
H37 H 0.4403 0.9259 0.1463 0.048 Uiso 0.531(11) 1 calc R U P B 3
H38 H 0.2878 0.8750 0.0991 0.048 Uiso 0.531(11) 1 calc R U P B 3
C2A C 0.6032(15) 0.8580(4) 0.1170(6) 0.0299(18) Uani 0.531(11) 1 d . . P B 3
H39 H 0.5667 0.8270 0.0730 0.036 Uiso 0.531(11) 1 calc R U P B 3
C3A C 0.811(2) 0.8798(4) 0.1203(7) 0.041(2) Uani 0.531(11) 1 d . . P B 3
H40 H 0.8343 0.8823 0.0568 0.061 Uiso 0.531(11) 1 calc R U P B 3
H41 H 0.8218 0.9158 0.1486 0.061 Uiso 0.531(11) 1 calc R U P B 3
H42 H 0.9141 0.8558 0.1576 0.061 Uiso 0.531(11) 1 calc R U P B 3
O1B O 0.0834(19) 0.7511(4) 0.3159(6) 0.124(4) Uani 1 1 d . . . . .
C1B C -0.033(3) 0.7934(6) 0.3634(12) 0.125(5) Uani 1 1 d . . . . .
H43 H -0.1616 0.8092 0.3263 0.150 Uiso 1 1 calc R U . . .
H44 H -0.0268 0.7897 0.4311 0.150 Uiso 1 1 calc R U . . .
C2B C 0.156(2) 0.8029(4) 0.3337(9) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.1417 0.8263 0.2772 0.105 Uiso 1 1 calc R U . . .
C3B C 0.343(2) 0.8077(4) 0.3973(8) 0.092(4) Uani 1 1 d . . . . .
H46 H 0.3808 0.8459 0.4052 0.138 Uiso 1 1 calc R U . . .
H47 H 0.3293 0.7926 0.4574 0.138 Uiso 1 1 calc R U . . .
H48 H 0.4499 0.7880 0.3742 0.138 Uiso 1 1 calc R U . . .
O3W O 0.323(4) -0.0151(8) 0.1612(15) 0.043(6) Uani 0.203(12) 1 d . . P A 2
O4W O 0.994(6) 0.862(3) 0.151(4) 0.33(4) Uani 0.469(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 113.6(2) . .
C1 O1 Na1 121.20(18) . .
C5 O1 Na1 110.77(17) . .
O1 C1 O2 112.0(3) . .
O1 C1 C2 112.5(2) . .
O2 C1 C2 107.5(2) . .
O3 C2 C1 108.9(2) . .
O3 C2 C3 107.8(2) . .
C1 C2 C3 110.5(2) . .
O4 C3 C4 109.9(2) . .
O4 C3 C2 111.8(3) . .
C4 C3 C2 108.8(2) . .
O5 C4 C3 110.2(2) . .
O5 C4 C5 111.8(2) . .
C3 C4 C5 108.4(2) . .
O1 C5 C6 105.7(2) . .
O1 C5 C4 108.5(2) . .
C6 C5 C4 113.8(3) . .
O6 C6 C5 111.4(3) . .
C7 O2 C1 116.7(2) . .
O12 Na1 O5 159.78(11) 2_546 1_655
O12 Na1 O10 81.65(10) 2_546 2_646
O5 Na1 O10 82.12(9) 1_655 2_646
O12 Na1 O6 93.33(10) 2_546 .
O5 Na1 O6 96.10(9) 1_655 .
O10 Na1 O6 81.43(9) 2_646 .
O12 Na1 O4 107.63(11) 2_546 1_655
O5 Na1 O4 70.41(9) 1_655 1_655
O10 Na1 O4 119.13(10) 2_646 1_655
O6 Na1 O4 151.99(11) . 1_655
O12 Na1 O1 101.87(10) 2_546 .
O5 Na1 O1 98.16(9) 1_655 .
O10 Na1 O1 151.15(10) 2_646 .
O6 Na1 O1 69.83(8) . .
O4 Na1 O1 87.44(9) 1_655 .
C3 O4 Na1 113.44(19) . 1_455
C4 O5 Na1 112.06(18) . 1_455
C6 O6 Na1 109.71(19) . .
O2 C7 C12 123.7(3) . .
O2 C7 C8 116.6(3) . .
C12 C7 C8 119.7(3) . .
C7 C8 C9 119.9(3) . .
C10 C9 C8 119.9(3) . .
O8 C10 C11 114.7(3) . .
O8 C10 C9 125.1(3) . .
C11 C10 C9 120.2(3) . .
C10 C11 C12 119.8(3) . .
C7 C12 C11 120.3(3) . .
C13 O7 C17 114.4(2) . .
O7 C13 O8 111.9(2) . .
O7 C13 C14 112.2(2) . .
O8 C13 C14 106.7(2) . .
O9 C14 C13 110.4(2) . .
O9 C14 C15 112.9(2) . .
C13 C14 C15 108.7(2) . .
O10 C15 C16 107.9(2) . .
O10 C15 C14 109.7(2) . .
C16 C15 C14 112.8(2) . .
O11 C16 C15 107.9(2) . .
O11 C16 C17 108.7(3) . .
C15 C16 C17 112.3(3) . .
O7 C17 C16 111.5(2) . .
O7 C17 C18 106.2(2) . .
C16 C17 C18 112.6(3) . .
O12 C18 C17 112.5(3) . .
C10 O8 C13 118.1(2) . .
C15 O10 Na1 140.41(19) . 2_656
C18 O12 Na1 137.3(2) . 2_556
C19 O13 C23 113.2(2) . .
C19 O13 Na2 127.98(19) . .
C23 O13 Na2 105.96(17) . .
O13 C19 O14 111.9(3) . .
O13 C19 C20 113.3(2) . .
O14 C19 C20 107.1(2) . .
O15 C20 C21 111.5(2) . .
O15 C20 C19 108.9(2) . .
C21 C20 C19 111.7(3) . .
O16 C21 C22 108.2(2) . .
O16 C21 C20 113.3(3) . .
C22 C21 C20 111.3(2) . .
O17 C22 C21 109.4(2) . .
O17 C22 C23 112.3(2) . .
C21 C22 C23 108.9(2) . .
O13 C23 C24 107.2(2) . .
O13 C23 C22 107.5(2) . .
C24 C23 C22 113.2(2) . .
O18 C24 C23 111.8(3) . .
C25 O14 C19 116.1(2) . .
C21 O16 Na2 116.64(19) . 1_455
C22 O17 Na2 110.31(17) . 1_455
C24 O18 Na2 111.20(19) . .
O16 Na2 O20 98.41(10) 1_655 2_655
O16 Na2 O18 151.03(12) 1_655 .
O20 Na2 O18 99.33(10) 2_655 .
O16 Na2 O23 115.48(11) 1_655 2_755
O20 Na2 O23 94.15(10) 2_655 2_755
O18 Na2 O23 85.83(9) . 2_755
O16 Na2 O17 70.51(9) 1_655 1_655
O20 Na2 O17 163.78(11) 2_655 1_655
O18 Na2 O17 95.66(9) . 1_655
O23 Na2 O17 80.76(9) 2_755 1_655
O16 Na2 O13 87.24(10) 1_655 .
O20 Na2 O13 88.76(9) 2_655 .
O18 Na2 O13 70.48(8) . .
O23 Na2 O13 156.29(10) 2_755 .
O17 Na2 O13 102.11(9) 1_655 .
C30 C25 O14 116.8(3) . .
C30 C25 C26 119.9(3) . .
O14 C25 C26 123.3(3) . .
C25 C26 C27 120.0(3) . .
C28 C27 C26 120.0(3) . .
C29 C28 C27 120.0(3) . .
C29 C28 O21 125.1(3) . .
C27 C28 O21 114.8(3) . .
C28 C29 C30 120.0(3) . .
C25 C30 C29 120.1(3) . .
C31 O19 C35 115.7(2) . .
O19 C31 O21 111.4(3) . .
O19 C31 C32 112.1(2) . .
O21 C31 C32 107.1(2) . .
O22 C32 C33 114.0(2) . .
O22 C32 C31 110.3(2) . .
C33 C32 C31 108.4(2) . .
O23 C33 C34 110.3(3) . .
O23 C33 C32 108.6(2) . .
C34 C33 C32 113.1(2) . .
O24 C34 C33 108.1(3) . .
O24 C34 C35 109.3(3) . .
C33 C34 C35 111.9(3) . .
O19 C35 C36 105.5(2) . .
O19 C35 C34 112.0(3) . .
C36 C35 C34 113.6(3) . .
O20 C36 C35 111.4(3) . .
C36 O20 Na2 133.4(2) . 2_645
C28 O21 C31 118.2(2) . .
C33 O23 Na2 131.61(19) . 2_745
C2A O1A C1A 61.2(7) . .
O1A C1A C2A 59.4(7) . .
O1A C2A C1A 59.4(7) . .
O1A C2A C3A 118.7(8) . .
C1A C2A C3A 127.4(9) . .
C2B O1B C1B 58.1(9) . .
C2B C1B O1B 54.8(8) . .
O1B C2B C3B 115.6(10) . .
O1B C2B C1B 67.2(10) . .
C3B C2B C1B 121.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.412(4) .
O1 C5 1.449(4) .
O1 Na1 2.532(3) .
C1 O2 1.423(4) .
C1 C2 1.530(4) .
C2 O3 1.414(4) .
C2 C3 1.533(4) .
C3 O4 1.422(4) .
C3 C4 1.524(4) .
C4 O5 1.422(4) .
C4 C5 1.536(4) .
C5 C6 1.517(5) .
C6 O6 1.430(4) .
O2 C7 1.387(4) .
Na1 O12 2.349(3) 2_546
Na1 O5 2.399(3) 1_655
Na1 O10 2.410(3) 2_646
Na1 O6 2.434(3) .
Na1 O4 2.441(3) 1_655
O4 Na1 2.440(3) 1_455
O5 Na1 2.399(3) 1_455
C7 C12 1.391(4) .
C7 C8 1.396(4) .
C8 C9 1.397(4) .
C9 C10 1.392(4) .
C10 O8 1.388(4) .
C10 C11 1.388(4) .
C11 C12 1.397(5) .
O7 C13 1.413(4) .
O7 C17 1.436(4) .
C13 O8 1.421(4) .
C13 C14 1.536(4) .
C14 O9 1.406(4) .
C14 C15 1.541(4) .
C15 O10 1.433(4) .
C15 C16 1.520(4) .
C16 O11 1.431(4) .
C16 C17 1.531(4) .
C17 C18 1.532(5) .
C18 O12 1.423(5) .
O10 Na1 2.410(3) 2_656
O12 Na1 2.349(3) 2_556
O13 C19 1.417(4) .
O13 C23 1.440(4) .
O13 Na2 2.653(3) .
C19 O14 1.420(4) .
C19 C20 1.540(4) .
C20 O15 1.421(4) .
C20 C21 1.532(4) .
C21 O16 1.409(4) .
C21 C22 1.512(4) .
C22 O17 1.437(4) .
C22 C23 1.526(4) .
C23 C24 1.512(4) .
C24 O18 1.437(4) .
O14 C25 1.389(4) .
O16 Na2 2.291(3) 1_455
O17 Na2 2.450(3) 1_455
O18 Na2 2.337(3) .
Na2 O16 2.291(3) 1_655
Na2 O20 2.331(3) 2_655
Na2 O23 2.408(3) 2_755
Na2 O17 2.450(3) 1_655
C25 C30 1.382(4) .
C25 C26 1.391(5) .
C26 C27 1.391(5) .
C27 C28 1.389(5) .
C28 C29 1.384(4) .
C28 O21 1.389(4) .
C29 C30 1.397(4) .
O19 C31 1.414(4) .
O19 C35 1.447(4) .
C31 O21 1.416(4) .
C31 C32 1.530(4) .
C32 O22 1.399(4) .
C32 C33 1.529(4) .
C33 O23 1.433(4) .
C33 C34 1.517(5) .
C34 O24 1.424(4) .
C34 C35 1.533(4) .
C35 C36 1.520(5) .
C36 O20 1.428(4) .
O20 Na2 2.331(3) 2_645
O23 Na2 2.408(3) 2_745
O1A C2A 1.412(11) .
O1A C1A 1.412(14) .
C1A C2A 1.437(15) .
C2A C3A 1.467(16) .
O1B C2B 1.374(15) .
O1B C1B 1.550(17) .
C1B C2B 1.43(2) .
C2B C3B 1.386(16) .
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 64.6(3) . . . .
Na1 O1 C1 O2 -159.62(17) . . . .
C5 O1 C1 C2 -56.6(3) . . . .
Na1 O1 C1 C2 79.1(3) . . . .
O1 C1 C2 O3 -66.1(3) . . . .
O2 C1 C2 O3 170.1(2) . . . .
O1 C1 C2 C3 52.1(3) . . . .
O2 C1 C2 C3 -71.7(3) . . . .
O3 C2 C3 O4 -56.6(3) . . . .
C1 C2 C3 O4 -175.4(2) . . . .
O3 C2 C3 C4 65.0(3) . . . .
C1 C2 C3 C4 -53.9(3) . . . .
O4 C3 C4 O5 -55.4(3) . . . .
C2 C3 C4 O5 -178.1(2) . . . .
O4 C3 C4 C5 -178.0(2) . . . .
C2 C3 C4 C5 59.3(3) . . . .
C1 O1 C5 C6 -176.3(2) . . . .
Na1 O1 C5 C6 43.3(3) . . . .
C1 O1 C5 C4 61.3(3) . . . .
Na1 O1 C5 C4 -79.1(2) . . . .
O5 C4 C5 O1 176.4(2) . . . .
C3 C4 C5 O1 -62.0(3) . . . .
O5 C4 C5 C6 59.0(3) . . . .
C3 C4 C5 C6 -179.4(3) . . . .
O1 C5 C6 O6 -65.4(3) . . . .
C4 C5 C6 O6 53.6(3) . . . .
O1 C1 O2 C7 75.1(3) . . . .
C2 C1 O2 C7 -160.8(3) . . . .
C4 C3 O4 Na1 35.7(3) . . . 1_455
C2 C3 O4 Na1 156.60(19) . . . 1_455
C3 C4 O5 Na1 46.7(3) . . . 1_455
C5 C4 O5 Na1 167.29(19) . . . 1_455
C5 C6 O6 Na1 51.9(3) . . . .
C1 O2 C7 C12 -12.1(5) . . . .
C1 O2 C7 C8 168.3(3) . . . .
O2 C7 C8 C9 -178.2(3) . . . .
C12 C7 C8 C9 2.1(5) . . . .
C7 C8 C9 C10 -0.1(5) . . . .
C8 C9 C10 O8 177.5(3) . . . .
C8 C9 C10 C11 -1.4(5) . . . .
O8 C10 C11 C12 -178.2(4) . . . .
C9 C10 C11 C12 0.8(6) . . . .
O2 C7 C12 C11 177.7(4) . . . .
C8 C7 C12 C11 -2.7(6) . . . .
C10 C11 C12 C7 1.2(6) . . . .
C17 O7 C13 O8 59.4(3) . . . .
C17 O7 C13 C14 -60.5(3) . . . .
O7 C13 C14 O9 -69.1(3) . . . .
O8 C13 C14 O9 168.0(2) . . . .
O7 C13 C14 C15 55.2(3) . . . .
O8 C13 C14 C15 -67.7(3) . . . .
O9 C14 C15 O10 -47.2(3) . . . .
C13 C14 C15 O10 -170.0(2) . . . .
O9 C14 C15 C16 73.1(3) . . . .
C13 C14 C15 C16 -49.6(3) . . . .
O10 C15 C16 O11 -71.1(3) . . . .
C14 C15 C16 O11 167.5(3) . . . .
O10 C15 C16 C17 169.2(2) . . . .
C14 C15 C16 C17 47.8(3) . . . .
C13 O7 C17 C16 56.2(3) . . . .
C13 O7 C17 C18 179.2(3) . . . .
O11 C16 C17 O7 -168.2(3) . . . .
C15 C16 C17 O7 -49.0(3) . . . .
O11 C16 C17 C18 72.5(3) . . . .
C15 C16 C17 C18 -168.2(3) . . . .
O7 C17 C18 O12 -60.4(3) . . . .
C16 C17 C18 O12 61.9(3) . . . .
C11 C10 O8 C13 -168.3(3) . . . .
C9 C10 O8 C13 12.7(5) . . . .
O7 C13 O8 C10 64.2(3) . . . .
C14 C13 O8 C10 -172.7(3) . . . .
C16 C15 O10 Na1 -25.8(4) . . . 2_656
C14 C15 O10 Na1 97.4(3) . . . 2_656
C17 C18 O12 Na1 77.8(4) . . . 2_556
C23 O13 C19 O14 65.4(3) . . . .
Na2 O13 C19 O14 -159.00(18) . . . .
C23 O13 C19 C20 -55.8(3) . . . .
Na2 O13 C19 C20 79.8(3) . . . .
O13 C19 C20 O15 -78.7(3) . . . .
O14 C19 C20 O15 157.4(2) . . . .
O13 C19 C20 C21 44.8(3) . . . .
O14 C19 C20 C21 -79.1(3) . . . .
O15 C20 C21 O16 -45.8(4) . . . .
C19 C20 C21 O16 -167.9(3) . . . .
O15 C20 C21 C22 76.4(3) . . . .
C19 C20 C21 C22 -45.7(3) . . . .
O16 C21 C22 O17 -56.0(3) . . . .
C20 C21 C22 O17 178.9(2) . . . .
O16 C21 C22 C23 -179.1(2) . . . .
C20 C21 C22 C23 55.8(3) . . . .
C19 O13 C23 C24 -173.1(2) . . . .
Na2 O13 C23 C24 41.9(2) . . . .
C19 O13 C23 C22 64.9(3) . . . .
Na2 O13 C23 C22 -80.1(2) . . . .
O17 C22 C23 O13 174.7(2) . . . .
C21 C22 C23 O13 -63.9(3) . . . .
O17 C22 C23 C24 56.6(3) . . . .
C21 C22 C23 C24 177.9(3) . . . .
O13 C23 C24 O18 -67.1(3) . . . .
C22 C23 C24 O18 51.3(3) . . . .
O13 C19 O14 C25 79.1(4) . . . .
C20 C19 O14 C25 -156.2(3) . . . .
C22 C21 O16 Na2 44.4(3) . . . 1_455
C20 C21 O16 Na2 168.3(2) . . . 1_455
C21 C22 O17 Na2 40.7(3) . . . 1_455
C23 C22 O17 Na2 161.78(18) . . . 1_455
C23 C24 O18 Na2 54.0(3) . . . .
C19 O14 C25 C30 159.5(3) . . . .
C19 O14 C25 C26 -21.0(6) . . . .
C30 C25 C26 C27 -0.6(7) . . . .
O14 C25 C26 C27 180.0(5) . . . .
C25 C26 C27 C28 2.0(8) . . . .
C26 C27 C28 C29 -2.1(7) . . . .
C26 C27 C28 O21 -179.6(4) . . . .
C27 C28 C29 C30 0.7(6) . . . .
O21 C28 C29 C30 177.9(3) . . . .
O14 C25 C30 C29 178.6(3) . . . .
C26 C25 C30 C29 -0.8(6) . . . .
C28 C29 C30 C25 0.8(5) . . . .
C35 O19 C31 O21 61.9(3) . . . .
C35 O19 C31 C32 -58.2(3) . . . .
O19 C31 C32 O22 -69.5(3) . . . .
O21 C31 C32 O22 168.0(2) . . . .
O19 C31 C32 C33 56.0(3) . . . .
O21 C31 C32 C33 -66.6(3) . . . .
O22 C32 C33 O23 -52.1(3) . . . .
C31 C32 C33 O23 -175.3(2) . . . .
O22 C32 C33 C34 70.8(3) . . . .
C31 C32 C33 C34 -52.5(3) . . . .
O23 C33 C34 O24 -68.8(3) . . . .
C32 C33 C34 O24 169.4(3) . . . .
O23 C33 C34 C35 170.8(2) . . . .
C32 C33 C34 C35 49.0(4) . . . .
C31 O19 C35 C36 176.5(2) . . . .
C31 O19 C35 C34 52.5(3) . . . .
O24 C34 C35 O19 -166.2(3) . . . .
C33 C34 C35 O19 -46.5(4) . . . .
O24 C34 C35 C36 74.4(4) . . . .
C33 C34 C35 C36 -165.9(3) . . . .
O19 C35 C36 O20 -56.4(3) . . . .
C34 C35 C36 O20 66.6(3) . . . .
C35 C36 O20 Na2 72.2(4) . . . 2_645
C29 C28 O21 C31 15.9(5) . . . .
C27 C28 O21 C31 -166.7(4) . . . .
O19 C31 O21 C28 67.5(4) . . . .
C32 C31 O21 C28 -169.6(3) . . . .
C34 C33 O23 Na2 -21.0(4) . . . 2_745
C32 C33 O23 Na2 103.5(3) . . . 2_745
C1A O1A C2A C3A 118.7(10) . . . .
O1A C1A C2A C3A -104.5(11) . . . .
C1B O1B C2B C3B 115.2(15) . . . .
O1B C1B C2B C3B -107.0(12) . . . .
