#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012043
loop_
_publ_author_name
'Centore, Roberto'
'Tuzi, Angela'
_publ_section_title
;
 Polynuclear coordination compounds of alkali metal ions with organic
 chromophores
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              698
_journal_page_last               701
_journal_paper_doi               10.1107/S0108270101004231
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Na 1+, C17 H18 N3 O4 1-, 3.5H2 O1'
_chemical_formula_moiety         'Na 1+, C17 H18 N3 O4 1-, 3.5H2 O1'
_chemical_formula_sum            'C17 H25 N3 Na O7.5'
_chemical_formula_weight         414.39
_chemical_name_systematic
;
Sodium
4-({4-[N,N-bis(2-hydroxyethyl)amino]phenyl}diazenyl)benzoate 3.5-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.31(4)
_cell_angle_beta                 99.41(4)
_cell_angle_gamma                93.36(2)
_cell_formula_units_Z            4
_cell_length_a                   9.023(3)
_cell_length_b                   11.818(3)
_cell_length_c                   19.400(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.89
_cell_measurement_theta_min      7.08
_cell_volume                     2006.3(11)
_computing_cell_refinement       'CELLDIM (Nonius, 1996)'
_computing_data_collection       'MACH3 Software (Nonius, 1996)'
_computing_data_reduction        'XCAD4-PC (Harms, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1999) and PLATON-92 (Spek, 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius MACH3'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0432
_diffrn_reflns_av_sigmaI/netI    .0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7259
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         .378
_refine_diff_density_min         -.535
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .996
_refine_ls_R_factor_all          .1215
_refine_ls_R_factor_gt           .0689
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1333P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2091
_reflns_number_gt                4387
_reflns_number_total             7030
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1508.cif
_cod_data_source_block           I
_cod_original_cell_volume        2006.3(10)
_cod_original_formula_sum        'C17 H25 N3 Na O7.50'
_cod_database_code               2012043
_cod_database_fobs_code          2012043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Na1 .31425(15) .93508(12) .00863(7) .0399(4) Uani d . 1 . . Na
Na2 .31211(15) .54319(12) -.02193(7) .0414(4) Uani d . 1 . . Na
OW .4395(3) .7413(2) -.00645(14) .0462(7) Uani d . 1 . . O
H1WW .4967 .7500 .0395 .046 Uiso d R 1 . . H
H2WW .4603 .7439 -.0502 .046 Uiso d R 1 . . H
O1WA .0862(3) .8443(2) -.06666(14) .0484(7) Uani d . 1 . . O
HA11 .0827 .8749 -.1065 .048 Uiso d R 1 . . H
HA21 .1015 .7744 -.0678 .048 Uiso d R 1 . . H
O2WA .5508(3) 1.0210(2) .08154(12) .0392(6) Uani d . 1 . . O
HA12 .5824 .9825 .1216 .039 Uiso d R 1 . . H
HA22 .5197 1.0781 .1024 .039 Uiso d R 1 . . H
O3WA .2089(3) 1.1190(3) .03208(17) .0684(9) Uani d . 1 . . O
HA13 .2698 1.1644 .0690 .068 Uiso d R 1 . . H
HA23 .1212 1.1295 .0309 .068 Uiso d R 1 . . H
O1WB .4968(3) .5291(2) .08580(13) .0420(6) Uani d . 1 . . O
HB11 .4779 .4825 .1222 .042 Uiso d R 1 . . H
HB21 .4847 .5985 .1089 .042 Uiso d R 1 . . H
O2WB .1273(3) .6269(2) .04455(14) .0503(7) Uani d . 1 . . O
HB12 .1368 .5845 .0834 .050 Uiso d R 1 . . H
HB22 .1620 .7032 .0645 .050 Uiso d R 1 . . H
O3WB .1867(4) .3617(4) -.0247(3) .128(2) Uani d . 1 . . O
HB13 .1683 .3838 -.0659 .128 Uiso d R 1 . . H
HB23 .1800 .2952 -.0090 .128 Uiso d R 1 . . H
O1A -.0890(3) 1.0637(3) .19002(14) .0544(7) Uani d . 1 . . O
HO1A -.1698 1.0256 .1748 .054 Uiso d R 1 . . H
O2A .2572(3) .8485(2) .10858(12) .0417(6) Uani d . 1 . . O
HO2A .3479 .8203 .1307 .042 Uiso d R 1 . . H
O3A .5448(3) .7676(2) .86538(13) .0430(6) Uani d . 1 . . O
O4A .5983(3) .5956(2) .81752(14) .0482(7) Uani d . 1 . . O
N1A .2211(3) 1.0501(3) .27302(15) .0359(7) Uani d . 1 . . N
N2A .3314(4) .8893(3) .53123(16) .0444(8) Uani d . 1 . . N
N3A .4020(4) .8026(3) .53558(16) .0430(8) Uani d . 1 . . N
C1A -.0324(4) 1.1233(3) .2591(2) .0424(9) Uani d . 1 . . C
H1A1 -.0558 1.0770 .2935 .042 Uiso calc R 1 . . H
H1A2 -.0799 1.1947 .2673 .042 Uiso calc R 1 . . H
C2A .1358(4) 1.1492(3) .26837(19) .0363(8) Uani d . 1 . . C
H2A1 .1584 1.1834 .2287 .036 Uiso calc R 1 . . H
H2A2 .1689 1.2057 .3112 .036 Uiso calc R 1 . . H
C3A .1842(4) .8988(3) .16505(19) .0398(9) Uani d . 1 . . C
H3A1 .1643 .8416 .1937 .040 Uiso calc R 1 . . H
H3A2 .0885 .9240 .1453 .040 Uiso calc R 1 . . H
C4A .2816(4) 1.0001(3) .21100(18) .0363(8) Uani d . 1 . . C
H4A1 .3804 .9756 .2267 .036 Uiso calc R 1 . . H
H4A2 .2946 1.0591 .1825 .036 Uiso calc R 1 . . H
C5A .2482(4) 1.0072(3) .33512(18) .0345(8) Uani d . 1 . . C
C6A .1954(4) 1.0587(3) .39622(19) .0418(9) Uani d . 1 . . C
H6A .1393 1.1220 .3943 .042 Uiso calc R 1 . . H
C7A .2255(5) 1.0169(3) .4584(2) .0445(9) Uani d . 1 . . C
H7A .1894 1.0529 .4978 .045 Uiso calc R 1 . . H
C8A .3079(4) .9229(3) .46448(19) .0384(8) Uani d . 1 . . C
C9A .3612(4) .8715(3) .4044(2) .0432(9) Uani d . 1 . . C
H9A .4181 .8087 .4069 .043 Uiso calc R 1 . . H
C10A .3313(4) .9118(3) .34198(19) .0409(9) Uani d . 1 . . C
H10A .3672 .8749 .3027 .041 Uiso calc R 1 . . H
C11A .4287(4) .7757(3) .60524(18) .0359(8) Uani d . 1 . . C
C12A .3822(4) .8405(3) .66379(19) .0404(9) Uani d . 1 . . C
H12A .3261 .9028 .6579 .040 Uiso calc R 1 . . H
C13A .4197(4) .8117(3) .72976(19) .0355(8) Uani d . 1 . . C
H13A .3884 .8552 .7683 .035 Uiso calc R 1 . . H
C14A .5037(4) .7186(3) .74023(18) .0322(8) Uani d . 1 . . C
C15A .5438(4) .6524(3) .68086(19) .0387(8) Uani d . 1 . . C
H15A .5956 .5877 .6860 .039 Uiso calc R 1 . . H
C16A .5073(5) .6820(3) .6147(2) .0447(9) Uani d . 1 . . C
H16A .5364 .6376 .5758 .045 Uiso calc R 1 . . H
C17A .5521(4) .6923(3) .81244(18) .0318(8) Uani d . 1 . . C
O1B -.1504(3) .4932(2) -.15853(14) .0455(7) Uani d . 1 . . O
HO1B -.2321 .5417 -.1634 .045 Uiso d R 1 . . H
O2B .1301(3) .6041(2) -.11419(13) .0436(6) Uani d . 1 . . O
HO2B .0338 .5797 -.1317 .044 Uiso d R 1 . . H
O3B -.4896(3) .7565(2) -.84210(15) .0514(7) Uani d . 1 . . O
O4B -.3192(4) .9054(3) -.81746(17) .0693(10) Uani d . 1 . . O
N1B .0430(3) .4580(3) -.27054(15) .0371(7) Uani d . 1 . . N
N2B -.2023(4) .6048(3) -.52141(17) .0486(8) Uani d . 1 . . N
N3B -.1385(4) .6920(3) -.53646(17) .0476(8) Uani d . 1 . . N
C1B -.1853(4) .4065(3) -.2211(2) .0422(9) Uani d . 1 . . C
H1B1 -.2468 .4368 -.2586 .042 Uiso calc R 1 . . H
H1B2 -.2424 .3407 -.2112 .042 Uiso calc R 1 . . H
C2B -.0415(4) .3692(3) -.2451(2) .0418(9) Uani d . 1 . . C
H2B1 .0226 .3454 -.2058 .042 Uiso calc R 1 . . H
H2B2 -.0668 .3028 -.2828 .042 Uiso calc R 1 . . H
C3B .1762(5) .6198(3) -.17862(19) .0456(10) Uani d . 1 . . C
H3B1 .2741 .6633 -.1678 .046 Uiso calc R 1 . . H
H3B2 .1053 .6649 -.2031 .046 Uiso calc R 1 . . H
C4B .1862(4) .5087(3) -.22749(19) .0397(9) Uani d . 1 . . C
H4B1 .2562 .5227 -.2588 .040 Uiso calc R 1 . . H
H4B2 .2273 .4535 -.1992 .040 Uiso calc R 1 . . H
C5B -.0122(4) .4935(3) -.33279(19) .0377(8) Uani d . 1 . . C
C6B -.1438(4) .4389(3) -.3777(2) .0441(9) Uani d . 1 . . C
H6B -.1930 .3754 -.3658 .044 Uiso calc R 1 . . H
C7B -.2005(5) .4775(4) -.4383(2) .0477(10) Uani d . 1 . . C
H7B -.2869 .4388 -.4673 .048 Uiso calc R 1 . . H
C8B -.1329(5) .5729(3) -.45788(19) .0433(9) Uani d . 1 . . C
C9B .0017(4) .6251(3) -.4156(2) .0433(9) Uani d . 1 . . C
H9B .0524 .6866 -.4289 .043 Uiso calc R 1 . . H
C10B .0594(4) .5868(3) -.35506(19) .0397(9) Uani d . 1 . . C
H10B .1488 .6234 -.3276 .040 Uiso calc R 1 . . H
C11B -.2084(4) .7191(3) -.60297(19) .0419(9) Uani d . 1 . . C
C12B -.3425(5) .6663(4) -.6436(2) .0493(10) Uani d . 1 . . C
H12B -.3965 .6100 -.6271 .049 Uiso calc R 1 . . H
C13B -.3971(4) .6963(3) -.7084(2) .0438(9) Uani d . 1 . . C
H13B -.4859 .6585 -.7357 .044 Uiso calc R 1 . . H
C14B -.3197(4) .7830(3) -.73297(19) .0363(8) Uani d . 1 . . C
C15B -.1860(4) .8363(3) -.6905(2) .0432(9) Uani d . 1 . . C
H15B -.1329 .8944 -.7060 .043 Uiso calc R 1 . . H
C16B -.1317(5) .8058(3) -.6274(2) .0472(10) Uani d . 1 . . C
H16B -.0424 .8430 -.6003 .047 Uiso calc R 1 . . H
C17B -.3783(4) .8162(3) -.8023(2) .0414(9) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na .0362 .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2WA Na1 O1WA 2_675 . 98.47(10) no
O2WA Na1 O2WA 2_675 . 79.97(10) no
O1WA Na1 O2WA . . 177.45(10) no
O2WA Na1 O3WA 2_675 . 97.28(11) no
O1WA Na1 O3WA . . 93.13(11) no
O2WA Na1 O3WA . . 89.07(11) no
O2WA Na1 O2A 2_675 . 158.56(11) no
O1WA Na1 O2A . . 92.02(10) no
O2WA Na1 O2A . . 88.82(10) yes
O3WA Na1 O2A . . 100.78(11) yes
O2WA Na1 OW 2_675 . 84.61(10) no
O1WA Na1 OW . . 90.62(10) no
O2WA Na1 OW . . 87.23(10) no
O3WA Na1 OW . . 175.50(12) yes
O2A Na1 OW . . 76.59(10) no
O2WA Na1 Na1 2_675 2_675 40.29(7) no
O1WA Na1 Na1 . 2_675 138.73(9) no
O2WA Na1 Na1 . 2_675 39.67(6) no
O3WA Na1 Na1 . 2_675 94.10(10) no
O2A Na1 Na1 . 2_675 126.15(10) no
OW Na1 Na1 . 2_675 84.68(8) no
O3WB Na2 O1WB . 2_665 95.50(15) no
O3WB Na2 O2WB . . 87.68(15) no
O1WB Na2 O2WB 2_665 . 176.74(11) no
O3WB Na2 O2B . . 97.04(14) yes
O1WB Na2 O2B 2_665 . 102.91(10) no
O2WB Na2 O2B . . 77.37(10) yes
O3WB Na2 O1WB . . 93.13(15) no
O1WB Na2 O1WB 2_665 . 84.91(10) no
O2WB Na2 O1WB . . 94.20(10) no
O2B Na2 O1WB . . 166.46(11) no
O3WB Na2 OW . . 174.15(17) yes
O1WB Na2 OW 2_665 . 89.15(10) no
O2WB Na2 OW . . 87.63(10) no
O2B Na2 OW . . 85.33(10) no
O1WB Na2 OW . . 83.73(10) no
O3WB Na2 Na2 . 2_665 95.83(12) no
O1WB Na2 Na2 2_665 2_665 43.35(7) no
O2WB Na2 Na2 . 2_665 135.67(10) no
O2B Na2 Na2 . 2_665 144.97(9) no
O1WB Na2 Na2 . 2_665 41.55(7) no
OW Na2 Na2 . 2_665 85.12(8) no
Na2 OW Na1 . . 127.10(11) no
Na1 O2WA Na1 2_675 . 100.03(10) no
Na2 O1WB Na2 2_665 . 95.09(10) no
C3A O2A Na1 . . 127.4(2) no
C5A N1A C2A . . 120.6(3) no
C5A N1A C4A . . 121.2(3) no
C2A N1A C4A . . 118.2(3) no
N3A N2A C8A . . 115.8(3) no
N2A N3A C11A . . 113.4(3) no
O1A C1A C2A . . 110.0(3) no
N1A C2A C1A . . 114.5(3) no
O2A C3A C4A . . 110.7(3) no
N1A C4A C3A . . 114.1(3) no
N1A C5A C10A . . 122.4(3) no
N1A C5A C6A . . 121.3(3) no
C10A C5A C6A . . 116.3(3) no
C7A C6A C5A . . 121.0(3) no
C6A C7A C8A . . 122.2(3) no
C7A C8A C9A . . 117.3(3) no
C7A C8A N2A . . 116.4(3) no
C9A C8A N2A . . 126.3(3) no
C10A C9A C8A . . 121.1(3) no
C9A C10A C5A . . 122.1(3) no
C16A C11A C12A . . 119.1(3) no
C16A C11A N3A . . 117.0(3) no
C12A C11A N3A . . 123.9(3) no
C13A C12A C11A . . 119.9(3) no
C12A C13A C14A . . 121.4(3) no
C15A C14A C13A . . 117.9(3) no
C15A C14A C17A . . 121.0(3) no
C13A C14A C17A . . 121.1(3) no
C16A C15A C14A . . 120.7(3) no
C11A C16A C15A . . 121.0(3) no
O4A C17A O3A . . 123.2(3) no
O4A C17A C14A . . 118.0(3) no
O3A C17A C14A . . 118.8(3) no
C3B O2B Na2 . . 118.8(2) no
C5B N1B C4B . . 121.2(3) no
C5B N1B C2B . . 120.7(3) no
C4B N1B C2B . . 118.2(3) no
N3B N2B C8B . . 114.3(4) no
N2B N3B C11B . . 112.8(3) no
O1B C1B C2B . . 110.2(3) no
N1B C2B C1B . . 114.1(3) no
O2B C3B C4B . . 113.7(3) no
N1B C4B C3B . . 114.4(3) no
N1B C5B C6B . . 121.7(3) no
N1B C5B C10B . . 121.8(3) no
C6B C5B C10B . . 116.5(3) no
C7B C6B C5B . . 121.1(4) no
C6B C7B C8B . . 121.7(4) no
C7B C8B C9B . . 117.9(4) no
C7B C8B N2B . . 116.5(4) no
C9B C8B N2B . . 125.5(4) no
C10B C9B C8B . . 120.6(4) no
C9B C10B C5B . . 122.0(4) no
C12B C11B C16B . . 118.8(4) no
C12B C11B N3B . . 125.5(4) no
C16B C11B N3B . . 115.7(4) no
C13B C12B C11B . . 120.8(4) no
C12B C13B C14B . . 120.4(4) no
C13B C14B C15B . . 117.8(3) no
C13B C14B C17B . . 120.7(3) no
C15B C14B C17B . . 121.5(3) no
C16B C15B C14B . . 121.7(4) no
C15B C16B C11B . . 120.5(4) no
O4B C17B O3B . . 122.6(4) no
O4B C17B C14B . . 118.5(3) no
O3B C17B C14B . . 118.8(3) no
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
Na1 O2WA 2_675 2.394(3) yes
Na1 O1WA . 2.402(3) yes
Na1 O2WA . 2.425(3) yes
Na1 O3WA . 2.429(3) yes
Na1 O2A . 2.445(3) yes
Na1 OW . 2.608(3) yes
Na1 Na1 2_675 3.692(3) no
Na2 O3WB . 2.354(4) yes
Na2 O1WB 2_665 2.402(3) yes
Na2 O2WB . 2.431(3) yes
Na2 O2B . 2.452(3) yes
Na2 O1WB . 2.486(3) yes
Na2 OW . 2.498(3) yes
Na2 Na2 2_665 3.606(3) no
O2WA Na1 2_675 2.394(3) no
O1WB Na2 2_665 2.402(3) no
O1A C1A . 1.408(5) no
O2A C3A . 1.435(4) no
O3A C17A . 1.259(4) yes
O4A C17A . 1.252(4) yes
N1A C5A . 1.373(4) yes
N1A C2A . 1.445(4) no
N1A C4A . 1.455(4) no
N2A N3A . 1.245(4) yes
N2A C8A . 1.402(5) yes
N3A C11A . 1.424(5) yes
C1A C2A . 1.505(5) no
C3A C4A . 1.508(5) no
C5A C10A . 1.402(5) yes
C5A C6A . 1.410(5) yes
C6A C7A . 1.369(5) yes
C7A C8A . 1.382(5) yes
C8A C9A . 1.396(5) yes
C9A C10A . 1.364(5) yes
C11A C16A . 1.371(5) no
C11A C12A . 1.401(5) no
C12A C13A . 1.371(5) no
C13A C14A . 1.396(5) no
C14A C15A . 1.395(5) no
C14A C17A . 1.485(5) no
C15A C16A . 1.378(5) no
O1B C1B . 1.434(5) no
O2B C3B . 1.416(4) no
O3B C17B . 1.260(5) yes
O4B C17B . 1.252(5) yes
N1B C5B . 1.369(5) yes
N1B C4B . 1.456(5) no
N1B C2B . 1.458(5) no
N2B N3B . 1.249(5) yes
N2B C8B . 1.407(5) yes
N3B C11B . 1.434(5) yes
C1B C2B . 1.514(5) no
C3B C4B . 1.507(5) no
C5B C6B . 1.405(5) yes
C5B C10B . 1.408(5) yes
C6B C7B . 1.363(6) yes
C7B C8B . 1.386(6) yes
C8B C9B . 1.397(6) yes
C9B C10B . 1.362(5) yes
C11B C12B . 1.384(6) no
C11B C16B . 1.391(6) no
C12B C13B . 1.381(6) no
C13B C14B . 1.396(5) no
C14B C15B . 1.396(5) no
C14B C17B . 1.486(5) no
C15B C16B . 1.355(5) 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
OW H1WW O3B 1_656 .94 2.27 3.121(4) 150 yes
OW H2WW O3A 1_554 .90 1.97 2.858(4) 168 yes
O1WA HA11 O1A 2_575 .90 1.89 2.787(4) 176 yes
O1WA HA21 O2B . .84 2.12 2.910(4) 157 yes
O2WA HA12 O4B 1_656 .97 1.77 2.717(4) 165 yes
O2WA HA22 O3A 2_676 .82 1.98 2.785(4) 167 yes
O3WA HA13 O3A 2_676 .90 1.97 2.835(4) 160 yes
O3WA HA23 O1WA 2_575 .80 2.12 2.890(4) 160 yes
O2WB HB12 O1B 2_565 .97 1.84 2.801(4) 178 yes
O2WB HB22 O2A . .94 1.88 2.809(4) 172 yes
O1WB HB11 O4A 2_666 .99 1.80 2.775(4) 168 yes
O1WB HB21 O3B 1_656 .89 1.94 2.808(4) 166 yes
O1A HO1A O4B 1_556 .82 1.94 2.682(4) 150 yes
O2A HO2A O3B 1_656 .96 1.73 2.689(4) 171 yes
O1B HO1B O4A 1_454 .96 1.70 2.642(4) 165 yes
O2B HO2B O1B . .89 1.85 2.720(4) 164 yes
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_4
_geom_torsion
_geom_torsion_publ_flag
O1WB Na2 OW Na1 2_665 . 152.36(14) no
O2WB Na2 OW Na1 . . -28.18(15) no
O2B Na2 OW Na1 . . 49.33(15) no
O1WB Na2 OW Na1 . . -122.67(15) no
Na2 Na2 OW Na1 2_665 . -164.41(13) no
O2WA Na1 OW Na2 2_675 . -131.31(15) no
O1WA Na1 OW Na2 . . -32.86(15) no
O2WA Na1 OW Na2 . . 148.52(14) no
O2A Na1 OW Na2 . . 59.07(15) no
Na1 Na1 OW Na2 2_675 . -171.79(13) no
O3WA Na1 O2WA Na1 . 2_675 -97.56(12) no
O2A Na1 O2WA Na1 . 2_675 161.64(11) no
OW Na1 O2WA Na1 . 2_675 85.01(10) no
O3WB Na2 O1WB Na2 . 2_665 95.25(16) no
O2WB Na2 O1WB Na2 . 2_665 -176.85(11) no
O2B Na2 O1WB Na2 . 2_665 -126.0(4) no
OW Na2 O1WB Na2 . 2_665 -89.71(10) no
O2WA Na1 O2A C3A 2_675 . 145.5(3) no
O1WA Na1 O2A C3A . . -95.0(3) no
O2WA Na1 O2A C3A . . 87.4(3) no
O3WA Na1 O2A C3A . . -1.4(3) no
OW Na1 O2A C3A . . 174.9(3) no
Na1 Na1 O2A C3A 2_675 . 101.9(3) no
C8A N2A N3A C11A . . 177.2(3) yes
C5A N1A C2A C1A . . -78.8(4) no
C4A N1A C2A C1A . . 103.3(4) no
O1A C1A C2A N1A . . -72.3(4) no
Na1 O2A C3A C4A . . -66.7(4) no
C5A N1A C4A C3A . . 85.9(4) no
C2A N1A C4A C3A . . -96.3(4) no
O2A C3A C4A N1A . . -175.2(3) no
C2A N1A C5A C10A . . -179.5(3) no
C4A N1A C5A C10A . . -1.8(5) no
C2A N1A C5A C6A . . -.6(5) yes
C4A N1A C5A C6A . . 177.1(3) no
N1A C5A C6A C7A . . -178.6(4) no
C10A C5A C6A C7A . . .3(5) no
C5A C6A C7A C8A . . -.2(6) no
C6A C7A C8A C9A . . .4(6) no
C6A C7A C8A N2A . . 179.6(4) no
N3A N2A C8A C7A . . 178.1(3) yes
N3A N2A C8A C9A . . -2.8(6) no
C7A C8A C9A C10A . . -.8(6) no
N2A C8A C9A C10A . . -179.9(4) no
C8A C9A C10A C5A . . 1.0(6) no
N1A C5A C10A C9A . . 178.2(4) no
C6A C5A C10A C9A . . -.7(6) no
N2A N3A C11A C16A . . -179.4(3) yes
N2A N3A C11A C12A . . -.7(5) no
C16A C11A C12A C13A . . 2.0(5) no
N3A C11A C12A C13A . . -176.6(3) no
C11A C12A C13A C14A . . .0(5) no
C12A C13A C14A C15A . . -2.5(5) no
C12A C13A C14A C17A . . 176.1(3) no
C13A C14A C15A C16A . . 3.0(5) no
C17A C14A C15A C16A . . -175.6(3) no
C12A C11A C16A C15A . . -1.5(6) no
N3A C11A C16A C15A . . 177.2(3) no
C14A C15A C16A C11A . . -1.1(6) no
C15A C14A C17A O4A . . -16.3(5) no
C13A C14A C17A O4A . . 165.1(3) no
C15A C14A C17A O3A . . 163.7(3) no
C13A C14A C17A O3A . . -14.8(5) no
O3WB Na2 O2B C3B . . -114.4(3) no
O1WB Na2 O2B C3B 2_665 . -17.1(3) no
O2WB Na2 O2B C3B . . 159.6(3) no
O1WB Na2 O2B C3B . . 107.2(4) no
OW Na2 O2B C3B . . 71.0(2) no
Na2 Na2 O2B C3B 2_665 . -3.6(3) no
C8B N2B N3B C11B . . 177.5(3) yes
C5B N1B C2B C1B . . -69.0(4) no
C4B N1B C2B C1B . . 110.1(4) no
O1B C1B C2B N1B . . -67.1(4) no
Na2 O2B C3B C4B . . 75.5(4) no
C5B N1B C4B C3B . . 83.4(4) no
C2B N1B C4B C3B . . -95.8(4) no
O2B C3B C4B N1B . . 82.6(4) no
C4B N1B C5B C6B . . 174.7(3) no
C2B N1B C5B C6B . . -6.2(5) yes
C4B N1B C5B C10B . . -5.6(5) no
C2B N1B C5B C10B . . 173.6(3) no
N1B C5B C6B C7B . . 177.7(3) no
C10B C5B C6B C7B . . -2.0(5) no
C5B C6B C7B C8B . . -1.1(6) no
C6B C7B C8B C9B . . 3.8(6) no
C6B C7B C8B N2B . . -179.6(4) no
N3B N2B C8B C7B . . 179.2(3) yes
N3B N2B C8B C9B . . -4.6(5) no
C7B C8B C9B C10B . . -3.5(5) no
N2B C8B C9B C10B . . -179.7(3) no
C8B C9B C10B C5B . . .5(5) no
N1B C5B C10B C9B . . -177.5(3) no
C6B C5B C10B C9B . . 2.3(5) no
N2B N3B C11B C12B . . 7.8(5) no
N2B N3B C11B C16B . . -171.9(3) yes
C16B C11B C12B C13B . . 2.0(6) no
N3B C11B C12B C13B . . -177.6(3) no
C11B C12B C13B C14B . . -1.8(6) no
C12B C13B C14B C15B . . .7(5) no
C12B C13B C14B C17B . . -179.6(3) no
C13B C14B C15B C16B . . .1(5) no
C17B C14B C15B C16B . . -179.6(3) no
C14B C15B C16B C11B . . .1(6) no
C12B C11B C16B C15B . . -1.2(6) no
N3B C11B C16B C15B . . 178.5(3) no
C13B C14B C17B O4B . . 169.1(4) no
C15B C14B C17B O4B . . -11.2(5) no
C13B C14B C17B O3B . . -7.8(5) no
C15B C14B C17B O3B . . 171.9(3) no
