##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2004-04-13
_journal_date_accepted     2004-04-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     m622
_journal_page_last     m624
_journal_paper_category     EM
_publ_contact_author_name     'Prof. Shan Gao'
_publ_contact_author_address
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
_publ_contact_author_email     'shangao67@yahoo.com'
_publ_contact_author_fax     '(86)451 8668 2541'
_publ_contact_author_phone     '(86)451 8660 9148'
_publ_section_title
;
Triaquabis(benzene-1,3-dioxyacetato)sodium(I) hexaaquachromium(III)
pentahydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Gao, Shan' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Liu, Ji-Wei' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Huo, Li-Hua' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Zhao, Hui' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Zhao, Jing-Gui' .
;
College of Chemistry and Chemical Technology
Heilongjiang University
Harbin 150080
People's Republic of China
;
data_I
_chemical_name_systematic
;
Triaquabis(benzene-1,3-dioxyacetato)sodium(I) hexaaquachromium(III)
pentahydrate
;
_chemical_formula_moiety     'C20 H22 Na O15, Cr H12 O6, 5(H2 O)'
_chemical_formula_sum     'C20 H44 Cr Na O26'
_chemical_formula_iupac     '[Na (C10 H8 O6)2 (H2 O)3] [Cr (H2 O)6], 5H2 O'
_chemical_formula_weight     775.54
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.334(2)
_cell_length_b     11.780(2)
_cell_length_c     16.303(3)
_cell_angle_alpha     103.54(3)
_cell_angle_beta     104.82(3)
_cell_angle_gamma     97.78(3)
_cell_volume     1648.1(7)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7094
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     27.4
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Rhombus
_exptl_crystal_colour     Purple
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.563
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     814
_exptl_absorpt_coefficient_mu     0.46
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.866
_exptl_absorpt_correction_T_max     0.922
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     15466
_diffrn_reflns_av_R_equivalents     0.027
_diffrn_reflns_av_sigmaI/netI     0.032
_diffrn_reflns_theta_min     3.0
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     0.97
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     7345
_reflns_number_gt     5533
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.063
_refine_ls_R_factor_gt     0.041
_refine_ls_wR_factor_gt     0.098
_refine_ls_wR_factor_ref     0.107
_refine_ls_goodness_of_fit_ref     1.01
_refine_ls_restrained_S_all     1.01
_refine_ls_number_reflns     7345
_refine_ls_number_parameters     517
_refine_ls_number_restraints     42
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0568P)²+0.6104P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.38
_refine_diff_density_min     -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cr' 'Cr' 0.3209 0.6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     RAPID-AUTO
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     SHELXL97
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cr1 0.38100(4) 0.11235(3) 0.24507(2) 0.01856(9) Uani d . 1 . . Cr
    Na1 -0.21400(10)
                   0.82253(9) 0.24471(8) 0.0493(3) Uani d . 1 . . Na
    O1W 0.4221(2) 0.14280(10)
                            0.37358(9) 0.0263(3) Uani d D 1 . . O
    O2W 0.1645(2) 0.11740(10)
                            0.23430(10)
                                      0.0260(3) Uani d D 1 . . O
    O3W 0.3399(2) 0.07850(10)
                            0.11657(9) 0.0281(3) Uani d D 1 . . O
    O4W 0.4154(2) 0.28300(10)
                            0.25360(10)
                                      0.0277(3) Uani d D 1 . . O
    O5W 0.3414(2) -0.06000(10)
                             0.23350(10)
                                       0.0269(3) Uani d D 1 . . O
    O6W 0.5964(2) 0.11390(10)
                            0.25690(10)
                                      0.0272(3) Uani d D 1 . . O
    O7W -0.3749(2) 0.6470(2) 0.24110(10)
                                       0.0444(4) Uani d D 1 . . O
    O8W -0.1073(2) 0.9425(2) 0.15850(10)
                                       0.0472(5) Uani d D 1 . . O
    O9W -0.0019(2) 0.7269(2) 0.23580(10)
                                       0.0487(5) Uani d D 1 . . O
    O10W -0.0160(2) 0.4699(2) 0.24420(10)
                                        0.0476(5) Uani d D 1 . . O
    O11W 0.6653(2) 0.4167(2) 0.2408(2) 0.0519(5) Uani d D 1 . . O
    O12W 0.7343(2) 0.1299(2) 0.13340(10)
                                       0.0420(4) Uani d D 1 . . O
    O13W 0.3071(2) -0.1614(2) 0.36010(10)
                                        0.0391(4) Uani d D 1 . . O
    O14W 0.5338(2) 0.3452(2) 0.63200(10)
                                       0.0436(4) Uani d D 1 . . O
    O1 -0.2883(2) 0.97240(10)
                            0.34140(10)
                                      0.0336(4) Uani d . 1 . . O
    O2 -0.3548(2) 1.0685(2) 0.45710(10)
                                      0.0361(4) Uani d . 1 . . O
    O3 -0.1366(2) 0.84720(10)
                            0.43710(10)
                                      0.0334(4) Uani d . 1 . . O
    O4 0.1742(2) 0.56990(10)
                           0.44530(10)
                                     0.0326(4) Uani d . 1 . . O
    O5 0.2971(2) 0.42260(10)
                           0.35070(10)
                                     0.0340(4) Uani d . 1 . . O
    O6 0.3884(2) 0.34750(10)
                           0.46170(10)
                                     0.0316(4) Uani d . 1 . . O
    O7 -0.5900(2) 0.89180(10)
                            0.03720(10)
                                      0.0362(4) Uani d . 1 . . O
    O8 -0.4883(2) 0.8279(2) 0.15240(10)
                                      0.0362(4) Uani d . 1 . . O
    O9 -0.3775(2) 0.66870(10)
                            0.05530(10)
                                      0.0293(3) Uani d . 1 . . O
    O10 -0.1288(2) 0.35090(10)
                             0.04080(10)
                                       0.0304(4) Uani d . 1 . . O
    O11 0.10743(2) 0.14200(10)
                             0.02360(10)
                                       0.0339(4) Uani d . 1 . . O
    O12 0.0334(2) 0.23680(10)
                            0.13710(10)
                                      0.0327(4) Uani d . 1 . . O
    C1 -0.2894(2) 0.9945(2) 0.42040(10)
                                      0.0257(4) Uani d . 1 . . C
    C2 -0.2071(3) 0.9308(2) 0.48160(10)
                                      0.0289(5) Uani d . 1 . . C
    C3 -0.0535(2) 0.7881(2) 0.48930(10)
                                      0.0250(4) Uani d . 1 . . C
    C4 0.0179(3) 0.7079(2) 0.44600(10)
                                     0.0269(5) Uani d . 1 . . C
    C5 0.1069(2) 0.6466(2) 0.49340(10)
                                     0.0240(4) Uani d . 1 . . C
    C6 0.1241(3) 0.6628(2) 0.58310(10)
                                     0.0282(5) Uani d . 1 . . C
    C7 0.0493(3) 0.7418(2) 0.62400(10)
                                     0.0301(5) Uani d . 1 . . C
    C8 -0.0393(2) 0.8051(2) 0.57850(10)
                                      0.0265(4) Uani d . 1 . . C
    C9 0.2574(2) 0.4997(2) 0.49120(10)
                                     0.0252(4) Uani d . 1 . . C
    C10 0.3177(2) 0.4169(2) 0.42870(10)
                                      0.0252(4) Uani d . 1 . . C
    C11 -0.5150(2) 0.8267(2) 0.07320(10)
                                       0.0236(4) Uani d . 1 . . C
    C12 -0.4548(2) 0.7435(2) 0.01140(10)
                                       0.0240(4) Uani d . 1 . . C
    C13 -0.3220(2) 0.5869(2) 0.00330(10)
                                       0.0221(4) Uani d . 1 . . C
    C14 -0.2535(2) 0.5089(2) 0.04380(10)
                                       0.0237(4) Uani d . 1 . . C
    C15 -0.1933(2) 0.4246(2) -0.00420(10)
                                        0.0229(4) Uani d . 1 . . C
    C16 -0.1996(3) 0.4178(2) -0.09170(10)
                                        0.0275(5) Uani d . 1 . . C
    C17 -0.2674(3) 0.4972(2) -0.13000(10)
                                        0.0286(5) Uani d . 1 . . C
    C18 -0.3295(2) 0.5816(2) -0.08450(10)
                                        0.0263(4) Uani d . 1 . . C
    C19 -0.0547(2) 0.2707(2) -0.00480(10)
                                        0.0258(4) Uani d . 1 . . C
    C20 0.0352(2) 0.2123(2) 0.05750(10)
                                      0.0253(4) Uani d . 1 . . C
    H1W1 0.414(3) 0.2110(10)
                           0.402(2) 0.039 Uiso d D 1 . . H
    H1W2 0.501(2) 0.123(2) 0.4000(10)
                                    0.039 Uiso d D 1 . . H
    H2W1 0.104(2) 0.0520(10)
                           0.221(2) 0.039 Uiso d D 1 . . H
    H2W2 0.125(3) 0.161(2) 0.204(2) 0.039 Uiso d D 1 . . H
    H3W1 0.260(2) 0.094(2) 0.0870(10)
                                    0.042 Uiso d D 1 . . H
    H3W2 0.359(3) 0.015(2) 0.0890(10)
                                    0.042 Uiso d D 1 . . H
    H4W1 0.378(2) 0.331(2) 0.286(2) 0.042 Uiso d D 1 . . H
    H4W2 0.499(2) 0.317(2) 0.252(2) 0.042 Uiso d D 1 . . H
    H5W1 0.342(3) -0.076(2) 0.2810(10)
                                     0.040 Uiso d D 1 . . H
    H5W2 0.394(3) -0.101(2) 0.2080(10)
                                     0.040 Uiso d D 1 . . H
    H6W1 0.639(3) 0.071(2) 0.2870(10)
                                    0.041 Uiso d D 1 . . H
    H6W2 0.635(3) 0.118(2) 0.2160(10)
                                    0.041 Uiso d D 1 . . H
    H7W1 -0.419(3) 0.661(3) 0.2820(10)
                                     0.067 Uiso d D 1 . . H
    H7W2 -0.439(3) 0.645(3) 0.1920(10)
                                     0.067 Uiso d D 1 . . H
    H8W1 -0.086(4) 0.908(3) 0.1130(10)
                                     0.071 Uiso d D 1 . . H
    H8W2 -0.159(4) 0.994(2) 0.149(2) 0.071 Uiso d D 1 . . H
    H9W1 -0.011(3) 0.6530(10)
                            0.231(2) 0.073 Uiso d D 1 . . H
    H9W2 0.087(2) 0.763(2) 0.269(2) 0.073 Uiso d D 1 . . H
    H2A -0.1309 0.9887 0.5311 0.035 Uiso calc R 1 . . H
    H2B -0.2782 0.8897 0.5045 0.035 Uiso calc R 1 . . H
    H4 0.0058 0.6957 0.3859 0.032 Uiso calc R 1 . . H
    H6 0.1845 0.6215 0.6148 0.034 Uiso calc R 1 . . H
    H7 0.0592 0.7524 0.6837 0.036 Uiso calc R 1 . . H
    H8 -0.0884 0.8580 0.6069 0.032 Uiso calc R 1 . . H
    H9A 0.1924 0.4534 0.5147 0.030 Uiso calc R 1 . . H
    H9B 0.3409 0.5512 0.5402 0.030 Uiso calc R 1 . . H
    H12A -0.5380 0.6949 -0.0391 0.029 Uiso calc R 1 . . H
    H12B -0.3860 0.7897 -0.0101 0.029 Uiso calc R 1 . . H
    H14 -0.2479 0.5130 0.1022 0.028 Uiso calc R 1 . . H
    H16 -0.1589 0.3611 -0.1234 0.033 Uiso calc R 1 . . H
    H17 -0.2715 0.4939 -0.1881 0.034 Uiso calc R 1 . . H
    H18 -0.3756 0.6340 -0.1116 0.032 Uiso calc R 1 . . H
    H19A 0.0123 0.3140 -0.0290 0.031 Uiso calc R 1 . . H
    H19B -0.1294 0.2102 -0.0534 0.031 Uiso calc R 1 . . H
    H20A 0.052(3) 0.468(3) 0.2900(10)
                                    0.071 Uiso d D 1 . . H
    H20B -0.015(4) 0.414(2) 0.2000(10)
                                     0.071 Uiso d D 1 . . H
    H21A 0.757(2) 0.414(3) 0.245(2) 0.078 Uiso d D 1 . . H
    H21B 0.652(3) 0.4870(10)
                           0.244(2) 0.078 Uiso d D 1 . . H
    H22A 0.811(2) 0.183(2) 0.143(2) 0.063 Uiso d D 1 . . H
    H22B 0.675(3) 0.119(3) 0.0820(10)
                                    0.063 Uiso d D 1 . . H
    H23A 0.321(3) -0.123(2) 0.4140(9) 0.059 Uiso d D 1 . . H
    H23B 0.362(3) -0.214(2) 0.360(2) 0.059 Uiso d D 1 . . H
    H24A 0.478(3) 0.337(3) 0.5800(10)
                                    0.065 Uiso d D 1 . . H
    H24B 0.602(3) 0.408(2) 0.648(2) 0.065 Uiso d D 1 . . H
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cr1 O1W . 1.966(2) yes
    Cr1 O2W . 1.994(2) yes
    Cr1 O3W . 1.962(2) yes
    Cr1 O4W . 1.959(2) yes
    Cr1 O5W . 1.969(2) yes
    Cr1 O6W . 1.967(2) yes
    Na1 O1 . 2.381(2) yes
    Na1 O3 . 2.966(2) yes
    Na1 O8 . 2.635(2) yes
    Na1 O7W . 2.365(2) yes
    Na1 O8W . 2.495(2) yes
    Na1 O9W . 2.426(2) yes
    Na1 H7W2 . 2.56(3) no
    O1W H1W1 . 0.85(2) no
    O1W H1W2 . 0.85(2) no
    O2W H2W1 . 0.84(2) no
    O2W H2W2 . 0.86(2) no
    O3W H3W1 . 0.85(2) no
    O3W H3W2 . 0.84(2) no
    O4W H4W1 . 0.85(2) no
    O4W H4W2 . 0.84(2) no
    O5W H5W1 . 0.84(2) no
    O5W H5W2 . 0.85(3) no
    O6W H6W1 . 0.85(2) no
    O6W H6W2 . 0.85(2) no
    O7W H7W1 . 0.86(2) no
    O7W H7W2 . 0.86(2) no
    O8W H8W1 . 0.84(3) no
    O8W H8W2 . 0.84(3) no
    O9W H9W1 . 0.84(2) no
    O9W H9W2 . 0.85(3) no
    O10W H20A . 0.85(2) no
    O10W H20B . 0.85(2) no
    O11W H21A . 0.84(2) no
    O11W H21B . 0.85(2) no
    O12W H22A . 0.84(2) no
    O12W H22B . 0.85(2) no
    O13W H23A . 0.86(3) no
    O13W H23B . 0.86(3) no
    O14W H24A . 0.85(3) no
    O14W H24B . 0.84(3) no
    O1 C1 . 1.256(3) no
    O2 C1 . 1.256(3) no
    O3 C2 . 1.420(2) no
    O3 C3 . 1.377(2) no
    O4 C5 . 1.378(2) no
    O4 C9 . 1.419(2) no
    O5 C10 . 1.256(3) no
    O6 C10 . 1.251(3) no
    O7 C11 . 1.253(3) no
    O8 C11 . 1.247(3) no
    O9 C12 . 1.419(2) no
    O9 C13 . 1.376(2) no
    O10 C15 . 1.366(2) no
    O10 C19 . 1.426(2) no
    O11 C20 . 1.254(3) no
    O12 C20 . 1.267(3) no
    C1 C2 . 1.503(3) no
    C2 H2A . 0.9700 no
    C2 H2B . 0.9700 no
    C3 C4 . 1.391(3) no
    C3 C8 . 1.390(3) no
    C4 C5 . 1.381(3) no
    C4 H4 . 0.9300 no
    C5 C6 . 1.393(3) no
    C6 C7 . 1.387(3) no
    C6 H6 . 0.9300 no
    C7 C8 . 1.380(3) no
    C7 H7 . 0.9300 no
    C8 H8 . 0.9300 no
    C9 C10 . 1.511(3) no
    C9 H9A . 0.9700 no
    C9 H9B . 0.9700 no
    C11 C12 . 1.507(3) no
    C12 H12A . 0.9700 no
    C12 H12B . 0.9700 no
    C13 C14 . 1.384(3) no
    C13 C18 . 1.400(3) no
    C14 C15 . 1.388(3) no
    C14 H14 . 0.9300 no
    C15 C16 . 1.396(3) no
    C16 C17 . 1.377(3) no
    C16 H16 . 0.9300 no
    C17 C18 . 1.380(3) no
    C17 H17 . 0.9300 no
    C18 H18 . 0.9300 no
    C19 C20 . 1.502(3) no
    C19 H19A . 0.9700 no
    C19 H19B . 0.9700 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1W Cr1 O2W . . 89.14(7) yes
    O1W Cr1 O5W . . 88.70(7) yes
    O3W Cr1 O1W . . 178.83(6) yes
    O3W Cr1 O2W . . 91.06(7) yes
    O3W Cr1 O5W . . 90.14(7) yes
    O3W Cr1 O6W . . 89.26(7) yes
    O4W Cr1 O1W . . 92.50(7) yes
    O4W Cr1 O2W . . 87.64(7) yes
    O4W Cr1 O3W . . 88.66(7) yes
    O4W Cr1 O5W . . 178.37(7) yes
    O4W Cr1 O6W . . 90.28(7) yes
    O5W Cr1 O2W . . 91.28(7) yes
    O6W Cr1 O1W . . 90.58(7) yes
    O6W Cr1 O2W . . 177.88(7) yes
    O6W Cr1 O5W . . 90.82(7) yes
    O7W Na1 O8W . . 147.08(9) yes
    O7W Na1 O9W . . 94.21(8) yes
    O7W Na1 O1 . . 101.84(8) yes
    O7W Na1 O3 . . 80.76(8) yes
    O7W Na1 O8 . . 73.64(7) yes
    O8W Na1 O3 . . 131.81(8) yes
    O8W Na1 O8 . . 88.97(8) yes
    O9W Na1 O8W . . 82.57(8) yes
    O9W Na1 O3 . . 90.36(7) yes
    O9W Na1 O8 . . 142.29(8) yes
    O1 Na1 O8W . . 100.74(7) yes
    O1 Na1 O9W . . 141.47(9) yes
    O1 Na1 O3 . . 58.68(6) yes
    O1 Na1 O8 . . 76.20(7) yes
    O8 Na1 O3 . . 121.38(6) yes
    Cr1 O1W H1W1 . . 117(2) no
    Cr1 O1W H1W2 . . 116(2) no
    Cr1 O2W H2W1 . . 117(2) no
    Cr1 O2W H2W2 . . 116(2) no
    Cr1 O3W H3W1 . . 119(2) no
    Cr1 O3W H3W2 . . 118(2) no
    Cr1 O4W H4W1 . . 121(2) no
    Cr1 O4W H4W2 . . 119(2) no
    Cr1 O5W H5W1 . . 114(2) no
    Cr1 O5W H5W2 . . 117(2) no
    Cr1 O6W H6W1 . . 118(2) no
    Cr1 O6W H6W2 . . 123(2) no
    Na1 O7W H7W1 . . 111(2) no
    Na1 O7W H7W2 . . 94(2) no
    Na1 O8W H8W1 . . 120(2) no
    Na1 O8W H8W2 . . 110(2) no
    Na1 O9W H9W1 . . 120(2) no
    Na1 O9W H9W2 . . 119(2) no
    O7W Na1 H7W2 . . 19.5(3) no
    O8W Na1 H7W2 . . 129.9(4) no
    O9W Na1 H7W2 . . 102.8(6) no
    O1 Na1 H7W2 . . 103.8(6) no
    O1 C1 C2 . . 120.8(2) no
    O2 C1 O1 . . 126.1(2) no
    O2 C1 C2 . . 113.0(2) no
    O3 Na1 H7W2 . . 98.2(4) no
    O3 C2 C1 . . 111.1(2) no
    O3 C2 H2A . . 109.4 no
    O3 C2 H2B . . 109.4 no
    O3 C3 C4 . . 114.9(2) no
    O3 C3 C8 . . 124.1(2) no
    O4 C5 C4 . . 115.1(2) no
    O4 C5 C6 . . 124.0(2) no
    O4 C9 C10 . . 109.5(2) no
    O4 C9 H9A . . 109.8 no
    O4 C9 H9B . . 109.8 no
    O5 C10 C9 . . 120.1(2) no
    O6 C10 O5 . . 125.2(2) no
    O6 C10 C9 . . 114.8(2) no
    O7 C11 C12 . . 113.5(2) no
    O8 Na1 H7W2 . . 56.5(5) no
    O8 C11 O7 . . 125.6(2) no
    O8 C11 C12 . . 120.9(2) no
    O9 C12 C11 . . 110.5(2) no
    O9 C12 H12A . . 109.5 no
    O9 C12 H12B . . 109.5 no
    O9 C13 C14 . . 115.6(2) no
    O9 C13 C18 . . 123.8(2) no
    O10 C15 C14 . . 115.0(2) no
    O10 C15 C16 . . 123.7(2) no
    O10 C19 C20 . . 110.0(2) no
    O10 C19 H19A . . 109.7 no
    O10 C19 H19B . . 109.7 no
    O11 C20 O12 . . 126.0(2) no
    O11 C20 C19 . . 114.6(2) no
    O12 C20 C19 . . 119.5(2) no
    C1 O1 Na1 . . 135.40(10)
                           no
    C1 C2 H2A . . 109.4 no
    C1 C2 H2B . . 109.4 no
    C2 O3 Na1 . . 112.90(10)
                           no
    C3 O3 Na1 . . 132.10(10)
                           no
    C3 O3 C2 . . 114.9(2) yes
    C3 C4 H4 . . 120.5 no
    C3 C8 H8 . . 120.7 no
    C4 C3 C8 . . 121.1(2) no
    C4 C5 C6 . . 121.0(2) no
    C5 O4 C9 . . 116.0(2) no
    C5 C4 C3 . . 119.1(2) no
    C5 C4 H4 . . 120.5 no
    C5 C6 H6 . . 120.7 no
    C6 C7 H7 . . 119.1 no
    C7 C6 C5 . . 118.6(2) no
    C7 C6 H6 . . 120.7 no
    C7 C8 C3 . . 118.6(2) no
    C7 C8 H8 . . 120.7 no
    C8 C7 C6 . . 121.7(2) no
    C8 C7 H7 . . 119.1 no
    C10 C9 H9A . . 109.8 no
    C10 C9 H9B . . 109.8 no
    C11 O8 Na1 . . 120.20(10)
                            no
    C11 C12 H12A . . 109.5 no
    C11 C12 H12B . . 109.5 no
    C13 O9 C12 . . 114.8(2) yes
    C13 C14 C15 . . 118.9(2) no
    C13 C14 H14 . . 120.5 no
    C13 C18 H18 . . 120.6 no
    C14 C13 C18 . . 120.7(2) no
    C14 C15 C16 . . 121.3(2) no
    C15 O10 C19 . . 115.7(2) no
    C15 C14 H14 . . 120.5 no
    C15 C16 H16 . . 120.8 no
    C16 C17 C18 . . 121.9(2) no
    C16 C17 H17 . . 119.1 no
    C17 C16 C15 . . 118.4(2) no
    C17 C16 H16 . . 120.8 no
    C17 C18 C13 . . 118.8(2) no
    C17 C18 H18 . . 120.6 no
    C18 C17 H17 . . 119.1 no
    C20 C19 H19A . . 109.7 no
    C20 C19 H19B . . 109.7 no
    H1W1 O1W H1W2 . . 111(2) no
    H2W1 O2W H2W2 . . 109(2) no
    H3W1 O3W H3W2 . . 111(2) no
    H4W1 O4W H4W2 . . 111(2) no
    H5W1 O5W H5W2 . . 110(2) no
    H6W1 O6W H6W2 . . 110(2) no
    H7W1 O7W H7W2 . . 107(2) no
    H8W1 O8W H8W2 . . 112(2) no
    H9W1 O9W H9W2 . . 109(2) no
    H2A C2 H2B . . 108.0 no
    H9A C9 H9B . . 108.2 no
    H12A C12 H12B . . 108.1 no
    H19A C19 H19B . . 108.2 no
    H20A O10W H20B . . 109(2) no
    H21A O11W H21B . . 110(2) no
    H22A O12W H22B . . 109(2) no
    H23A O13W H23B . . 108(2) no
    H24A O14W H24B . . 110(2) no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Na1 O1 C1 O2 . . . . -168.3(2) no
    Na1 O1 C1 C2 . . . . 12.0(3) no
    Na1 O3 C2 C1 . . . . -6.1(2) no
    Na1 O3 C3 C4 . . . . 5.7(3) no
    Na1 O3 C3 C8 . . . . -174.4(2) no
    Na1 O8 C11 O7 . . . . -135.5(2) no
    Na1 O8 C11 C12 . . . . 43.7(3) no
    O7W Na1 O1 C1 . . . . 60.5(2) no
    O7W Na1 O3 C2 . . . . -102.3(2) no
    O7W Na1 O3 C3 . . . . 73.19(19) no
    O7W Na1 O8 C11 . . . . -117.6(2) no
    O8W Na1 O1 C1 . . . . -143.6(2) no
    O8W Na1 O3 C2 . . . . 83.1(2) no
    O8W Na1 O3 C3 . . . . -101.4(2) no
    O8W Na1 O8 C11 . . . . 34.0(2) no
    O9W Na1 O1 C1 . . . . -52.1(3) no
    O9W Na1 O3 C2 . . . . 163.5(2) no
    O9W Na1 O3 C3 . . . . -21.0(2) no
    O9W Na1 O8 C11 . . . . -42.4(2) no
    O1 Na1 O3 C2 . . . . 7.7(2) no
    O1 Na1 O3 C3 . . . . -176.8(2) no
    O1 Na1 O8 C11 . . . . 135.4(2) no
    O1 C1 C2 O3 . . . . -1.0(3) no
    O2 C1 C2 O3 . . . . 179.3(2) no
    O3 Na1 O1 C1 . . . . -10.9(2) no
    O3 Na1 O8 C11 . . . . 174.40(10)
                                   no
    O3 C3 C4 C5 . . . . 178.4(2) no
    O3 C3 C8 C7 . . . . -179.0(2) no
    O4 C5 C6 C7 . . . . -179.4(2) no
    O4 C9 C10 O5 . . . . 3.6(3) no
    O4 C9 C10 O6 . . . . -177.5(2) no
    O7 C11 C12 O9 . . . . -177.2(2) no
    O8 Na1 O1 C1 . . . . 130.1(2) no
    O8 Na1 O3 C2 . . . . -38.0(2) no
    O8 Na1 O3 C3 . . . . 137.5(2) no
    O8 C11 C12 O9 . . . . 3.5(3) no
    O9 C13 C14 C15 . . . . -179.4(2) no
    O9 C13 C18 C17 . . . . 178.7(2) no
    O10 C15 C16 C17 . . . . -179.9(2) no
    O10 C19 C20 O11 . . . . -178.4(2) no
    O10 C19 C20 O12 . . . . 1.3(3) no
    C2 O3 C3 C4 . . . . -178.8(2) no
    C2 O3 C3 C8 . . . . 1.1(3) no
    C3 O3 C2 C1 . . . . 177.6(2) no
    C3 C4 C5 O4 . . . . -179.4(2) no
    C3 C4 C5 C6 . . . . 1.0(3) no
    C4 C3 C8 C7 . . . . 0.9(3) no
    C4 C5 C6 C7 . . . . 0.2(3) no
    C5 O4 C9 C10 . . . . 177.5(2) no
    C5 C6 C7 C8 . . . . -0.8(4) no
    C6 C7 C8 C3 . . . . 0.2(4) no
    C8 C3 C4 C5 . . . . -1.5(3) no
    C9 O4 C5 C4 . . . . -175.7(2) no
    C9 O4 C5 C6 . . . . 3.9(3) no
    C12 O9 C13 C14 . . . . -176.7(2) no
    C12 O9 C13 C18 . . . . 4.5(3) no
    C13 O9 C12 C11 . . . . 178.2(2) no
    C13 C14 C15 O10 . . . . -179.6(2) no
    C13 C14 C15 C16 . . . . 0.5(3) no
    C14 C13 C18 C17 . . . . 0.0(3) no
    C14 C15 C16 C17 . . . . 0.0(3) no
    C15 O10 C19 C20 . . . . 169.4(2) no
    C15 C16 C17 C18 . . . . -0.5(4) no
    C16 C17 C18 C13 . . . . 0.5(4) no
    C18 C13 C14 C15 . . . . -0.5(3) no
    C19 O10 C15 C14 . . . . -174.7(2) no
    C19 O10 C15 C16 . . . . 5.2(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1W H1W1 O6 . 0.85(2) 1.76(3) 2.606(2) 177(3) yes
    O1W H1W2 O2 1_645 0.85(2) 1.72(3) 2.561(2) 173(3) yes
    O2W H2W1 O8W 1_545 0.84(2) 2.06(3) 2.828(3) 152(2) yes
    O2W H2W2 O12 . 0.86(2) 1.70(2) 2.550(2) 174(2) yes
    O3W H3W1 O11 . 0.85(2) 1.78(2) 2.618(2) 172(3) yes
    O3W H3W2 O7 1_645 0.84(2) 1.69(2) 2.536(2) 176(2) yes
    O4W H4W1 O5 . 0.85(2) 1.72(2) 2.567(2) 178(2) yes
    O4W H4W2 O11W . 0.84(2) 1.89(3) 2.715(3) 169(3) yes
    O5W H5W1 O13W . 0.84(2) 1.87(3) 2.678(2) 161(3) yes
    O5W H5W2 O8 1_645 0.85(3) 1.77(3) 2.617(2) 174(3) yes
    O6W H6W1 O1 1_645 0.85(2) 1.73(2) 2.576(2) 175(3) yes
    O6W H6W2 O12W . 0.85(2) 1.84(2) 2.680(2) 175(3) yes
    O7W H7W1 O14W 2_566 0.86(2) 1.99(3) 2.830(3) 167(3) yes
    O7W H7W2 O8 . 0.86(2) 2.46(3) 3.004(3) 122(3) yes
    O7W H7W2 O9 . 0.86(2) 2.51(2) 3.093(2) 126(2) yes
    O8W H8W1 O11 2_565 0.84(3) 2.12(3) 2.901(3) 155(3) yes
    O8W H8W2 O12W 1_465 0.84(3) 2.03(3) 2.868(3) 175(4) yes
    O9W H9W1 O10W . 0.84(2) 2.21(3) 3.049(3) 169(3) yes
    O9W H9W2 O13W 1_565 0.85(3) 2.13(3) 2.982(3) 174(3) yes
    O10W H20A O4 . 0.85(2) 2.43(3) 3.152(3) 143(2) yes
    O10W H20A O5 . 0.85(2) 2.43(3) 3.189(3) 148(3) yes
    O10W H20B O12 . 0.85(2) 2.27(3) 3.052(3) 154(3) yes
    O10W H20B O10 . 0.85(2) 2.43(3) 3.117(3) 138(2) yes
    O11W H21A O10W 1_655 0.84(2) 2.14(3) 2.939(3) 159(3) yes
    O11W H21B O7W 1_655 0.85(2) 1.94(3) 2.788(3) 175(4) yes
    O12W H22A O12 1_655 0.84(2) 2.12(3) 2.883(3) 151(3) yes
    O12W H22B O7 2_565 0.85(2) 1.86(3) 2.696(2) 166(3) yes
    O13W H23A O2 2_566 0.86(3) 1.980(10)
                                       2.818(2) 168(3) yes
    O13W H23B O14W 2_656 0.86(6) 1.95(3) 2.795(3) 171(3) yes
    O14W H24A O6 . 0.85(3) 1.94(3) 2.768(3) 166(3) yes
    O14W H24B O5 2_666 0.84(3) 2.09(3) 2.880(3) 157(3) yes
