#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007234.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_2007234
loop_
_publ_author_name
'Kl\"ufers, P.'
'Mayer, P.'
_publ_section_title
;
 Polyol--Metal Complexes. 26. A Three-Dimensional Triply-Connected
 Alkoxo--Metal Net in a Carbohydrate--Bismuth(III) Complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               586
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na2 [Bi5/3 (C7 H11 O6)2] (O1 H1), 12H2 O1'
_chemical_formula_moiety
'Na2 [Bi1.6667 (C7 H11 O6)2] (O1 H1), 12H2 O1'
_chemical_formula_sum            'C14 H47 Bi1.6667 Na2 O25'
_chemical_formula_weight         1009.792
_chemical_name_systematic
;
Disodium bis(methyl-\a-D-mannopyranosidato(3-))
5/3-bismutate(III) hydroxide dodecahydrate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   21.2245(11)
_cell_length_b                   21.2245(11)
_cell_length_c                   21.2245(11)
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     9561.2(9)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and SCHAKAL (Keller, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      250(2)
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44099
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    9.316
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   'numerical (IPDS software)'
_exptl_absorpt_process_details   'numerical (IPDS software)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.1045(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick-shaped
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .618
_refine_diff_density_min         -.487
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '-0.033(5), 2786 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.983
_refine_ls_restrained_S_obs      1.005
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.043
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          5657
_reflns_number_total             6096
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    jz1224.cif
_[local]_cod_data_source_block   I
_cod_database_code               2007234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'x+1/2, -y+1/2, -z'
'-z, x+1/2, -y+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-x, y+1/2, -z+1/2'
'-y, z+1/2, -x+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi1 0.01316(10) 0.01682(11) 0.01562(10) -0.00093(8) 0.00166(8) -0.00005(8)
Bi2 0.01454(7) 0.01454(7) 0.01454(7) 0.00024(8) -0.00024(8) 0.00024(8)
Bi3 0.01290(7) 0.01290(7) 0.01290(7) -0.00035(7) 0.00035(7) 0.00035(7)
Na1 0.056(2) 0.046(2) 0.0356(14) 0.0117(14) -0.0080(14) 0.0068(12)
Na2 0.047(2) 0.046(2) 0.0345(15) -0.0020(13) -0.0011(12) 0.0115(12)
O11 0.033(2) 0.029(2) 0.025(2) 0.005(2) -0.003(2) -0.007(2)
O12 0.043(3) 0.025(2) 0.027(2) 0.004(2) 0.002(2) -0.008(2)
O21 0.017(2) 0.024(2) 0.021(2) -0.007(2) 0.004(2) 0.004(2)
O22 0.022(2) 0.027(2) 0.017(2) 0.004(2) -0.005(2) 0.002(2)
O31 0.015(2) 0.020(2) 0.015(2) -0.0001(15) 0.0007(15) 0.0000(15)
O32 0.013(2) 0.018(2) 0.014(2) -0.0005(14) 0.0012(14) 0.0020(14)
O41 0.013(2) 0.025(2) 0.020(2) -0.008(2) 0.0027(15) -0.003(2)
O42 0.014(2) 0.022(2) 0.013(2) 0.003(2) -0.0014(15) -0.0006(15)
O51 0.020(2) 0.032(2) 0.012(2) -0.001(2) -0.001(2) -0.002(2)
O52 0.027(2) 0.025(2) 0.015(2) -0.003(2) 0.000(2) 0.001(2)
O61 0.042(3) 0.049(3) 0.023(2) 0.019(2) -0.004(2) 0.003(2)
O62 0.032(2) 0.041(3) 0.023(2) -0.014(2) 0.010(2) -0.001(2)
C11 0.026(3) 0.025(3) 0.013(3) 0.003(2) 0.004(2) -0.002(2)
C12 0.028(3) 0.027(3) 0.011(3) 0.000(3) -0.007(2) -0.005(2)
C21 0.019(3) 0.026(3) 0.013(3) 0.000(2) 0.003(2) -0.002(2)
C22 0.022(3) 0.024(3) 0.015(3) -0.004(2) -0.001(2) -0.005(2)
C31 0.015(3) 0.016(3) 0.020(3) -0.003(2) -0.003(2) 0.001(2)
C32 0.018(3) 0.014(3) 0.018(3) 0.003(2) 0.001(2) 0.000(2)
C41 0.015(3) 0.019(3) 0.010(2) -0.001(2) 0.002(2) -0.003(2)
C42 0.015(2) 0.015(3) 0.013(3) 0.003(2) 0.000(2) -0.003(2)
C51 0.026(3) 0.024(3) 0.019(3) 0.000(2) -0.005(2) -0.006(2)
C52 0.018(3) 0.020(3) 0.013(3) 0.003(2) 0.000(2) -0.001(2)
C61 0.020(3) 0.056(4) 0.021(3) 0.002(3) -0.004(2) -0.009(3)
C62 0.019(3) 0.041(4) 0.028(3) 0.006(3) 0.004(3) -0.001(3)
C71 0.057(5) 0.045(4) 0.031(4) -0.002(4) -0.007(3) -0.018(3)
C72 0.062(5) 0.049(5) 0.051(5) 0.019(4) 0.009(4) -0.026(4)
O91 0.031(2) 0.031(2) 0.031(2) 0.006(2) -0.006(2) 0.006(2)
O92 0.030(2) 0.030(2) 0.030(2) -0.002(2) 0.002(2) 0.002(2)
O93 0.138(6) 0.138(6) 0.138(6) -0.024(6) -0.024(6) -0.024(6)
O94 0.097(5) 0.054(4) 0.115(6) -0.027(4) -0.067(4) 0.035(4)
O95 0.074(4) 0.045(3) 0.118(6) 0.009(3) 0.041(4) 0.022(4)
O96 0.131(7) 0.061(4) 0.078(5) 0.025(4) -0.051(4) -0.016(3)
O97 0.053(3) 0.052(3) 0.044(3) -0.010(3) -0.003(2) 0.008(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Bi1 0.277708(9) 0.422579(9) 0.527744(9) 0.01520(5) Uani d . 1 Bi
Bi2 0.131815(9) 0.368185(9) 0.631815(9) 0.01454(7) Uani d S 1 Bi
Bi3 0.093569(9) 0.593569(9) -0.093569(9) 0.01290(7) Uani d S 1 Bi
Na1 0.08647(15) 0.44965(13) 0.32479(13) 0.0457(7) Uani d . 1 Na
Na2 0.00812(13) 0.54555(13) 0.21420(12) 0.0425(7) Uani d . 1 Na
O11 0.1768(2) 0.2582(2) 0.3615(2) 0.0293(9) Uani d . 1 O
O12 0.0763(2) 0.7420(2) 0.1623(2) 0.0315(10) Uani d . 1 O
O21 0.2427(2) 0.3984(2) 0.4325(2) 0.0209(8) Uani d . 1 O
O22 0.1734(2) 0.6088(2) 0.1184(2) 0.0219(9) Uani d . 1 O
O31 0.2182(2) 0.3401(2) 0.5451(2) 0.0167(8) Uani d . 1 O
O32 0.1540(2) 0.6462(2) -0.0024(2) 0.0149(8) Uani d . 1 O
O41 0.0856(2) 0.3404(2) 0.5452(2) 0.0190(8) Uani d . 1 O
O42 0.0267(2) 0.6228(2) -0.0196(2) 0.0164(7) Uani d . 1 O
O51 0.1190(2) 0.3503(2) 0.3753(2) 0.0213(8) Uani d . 1 O
O52 0.0351(2) 0.6404(2) 0.1532(2) 0.0224(8) Uani d . 1 O
O61 0.0205(2) 0.4275(2) 0.4138(2) 0.0382(11) Uani d D 1 O
H861 0.020(3) 0.444(3) 0.445(2) 0.029(4) Uiso d D 1 H
O62 -0.0482(2) 0.5468(2) 0.1158(2) 0.0322(11) Uani d D 1 O
H862 -0.036(3) 0.531(3) 0.088(2) 0.029(4) Uiso d D 1 H
C11 0.1803(3) 0.3238(3) 0.3714(3) 0.0213(12) Uani d . 1 C
H11 0.2013(3) 0.3423(3) 0.3359(3) 0.029(4) Uiso calc R 1 H
C12 0.0910(3) 0.6770(3) 0.1611(2) 0.0219(12) Uani d . 1 C
H12 0.1095(3) 0.6661(3) 0.2009(2) 0.029(4) Uiso calc R 1 H
C21 0.2214(3) 0.3349(3) 0.4298(2) 0.0191(11) Uani d . 1 C
H21 0.2572(3) 0.3073(3) 0.4281(2) 0.029(4) Uiso calc R 1 H
C22 0.1408(3) 0.6661(3) 0.1092(2) 0.0203(12) Uani d . 1 C
H22 0.1707(3) 0.7000(3) 0.1107(2) 0.029(4) Uiso calc R 1 H
C31 0.1838(2) 0.3208(3) 0.4900(2) 0.0173(11) Uani d . 1 C
H31 0.1767(2) 0.2762(3) 0.4924(2) 0.029(4) Uiso calc R 1 H
C32 0.1099(2) 0.6656(2) 0.0443(2) 0.0166(11) Uani d . 1 C
H32 0.0966(2) 0.7078(2) 0.0346(2) 0.029(4) Uiso calc R 1 H
C41 0.1196(2) 0.3542(2) 0.4891(2) 0.0147(11) Uani d . 1 C
H41 0.1264(2) 0.3989(2) 0.4868(2) 0.029(4) Uiso calc R 1 H
C42 0.0523(2) 0.6228(2) 0.0427(2) 0.0144(10) Uani d . 1 C
H42 0.0649(2) 0.5808(2) 0.0535(2) 0.029(4) Uiso calc R 1 H
C51 0.0835(3) 0.3332(3) 0.4310(3) 0.0232(12) Uani d . 1 C
H51 0.0791(3) 0.2882(3) 0.4322(3) 0.029(4) Uiso calc R 1 H
C52 0.0054(2) 0.6465(2) 0.0916(2) 0.0169(11) Uani d . 1 C
H52 -0.0039(2) 0.6901(2) 0.0837(2) 0.029(4) Uiso calc R 1 H
C61 0.0184(3) 0.3624(3) 0.4242(3) 0.0324(15) Uani d . 1 C
H611 -0.0030(3) 0.3427(3) 0.3896(3) 0.029(4) Uiso calc R 1 H
H612 -0.0054(3) 0.3543(3) 0.4617(3) 0.029(4) Uiso calc R 1 H
C62 -0.0557(3) 0.6097(3) 0.0954(3) 0.0293(14) Uani d . 1 C
H621 -0.0837(3) 0.6310(3) 0.1238(3) 0.029(4) Uiso calc R 1 H
H622 -0.0751(3) 0.6095(3) 0.0546(3) 0.029(4) Uiso calc R 1 H
C71 0.1484(4) 0.2423(4) 0.3029(3) 0.044(2) Uani d . 1 C
H711 0.1472(4) 0.1974(4) 0.2984(3) 0.029(4) Uiso calc R 1 H
H712 0.1725(4) 0.2602(4) 0.2691(3) 0.029(4) Uiso calc R 1 H
H713 0.1062(4) 0.2587(4) 0.3017(3) 0.029(4) Uiso calc R 1 H
C72 0.0432(4) 0.7598(4) 0.2176(4) 0.054(2) Uani d . 1 C
H721 0.0344(4) 0.8042(4) 0.2162(4) 0.029(4) Uiso calc R 1 H
H722 0.0685(4) 0.7506(4) 0.2540(4) 0.029(4) Uiso calc R 1 H
H723 0.0043(4) 0.7368(4) 0.2200(4) 0.029(4) Uiso calc R 1 H
O91 0.0215(2) 0.4785(2) 0.5215(2) 0.031(2) Uani d SD 1 O
H91 0.0417(12) 0.4583(12) 0.5417(12) 0.029(4) Uiso d SD 1 H
O92 -0.0200(2) 0.4800(2) 0.0200(2) 0.030(2) Uani d SD 1 O
H92 0.0002(12) 0.5002(12) -0.0002(12) 0.029(4) Uiso d SD 1 H
O93 0.1549(4) 0.1549(4) 0.1549(4) 0.138(6) Uani d S 1 O
O94 0.1894(3) 0.4804(3) 0.3502(4) 0.088(2) Uani d . 1 O
O95 0.1059(3) 0.5160(3) 0.1788(3) 0.079(2) Uani d . 1 O
O96 0.0591(4) 0.5607(3) 0.3142(3) 0.090(2) Uani d . 1 O
O97 -0.0020(3) 0.4357(3) 0.2513(2) 0.0494(13) Uani d . 1 O
O98 0.2526(9) 0.2474(9) 0.7526(9) 0.251(13) Uiso d S 1 O
O99 0.3340(8) 0.1660(8) 0.8340(8) 0.215(11) Uiso d S 1 O
O910 0.5946(9) 0.2375(6) 0.2175(7) 0.062(6) Uiso d P 0.48(3) O
O911 0.6251(5) 0.2266(4) 0.2368(4) 0.036(3) Uiso d P 0.60(3) O
O912 0.3396(5) 0.1671(5) 0.0365(7) 0.074(5) Uiso d P 0.67(3) O
O913 0.3388(8) 0.1536(8) -0.0055(12) 0.088(9) Uiso d P 0.45(3) O
O914 0.0074(4) 0.1122(4) 0.0777(4) 0.068(4) Uiso d P 0.68(2) O
O915 -0.0542(9) 0.1475(9) 0.0961(9) 0.085(9) Uiso d P 0.38(2) O
O917 -0.0774(10) 0.6032(13) 0.2690(8) 0.102(10) Uiso d P 0.50(4) O
O918 -0.0936(8) 0.5645(10) 0.2690(7) 0.076(8) Uiso d P 0.47(3) O
O919 0.761(3) 0.3694(15) 0.0978(16) 0.085(16) Uiso d P 0.25(4) O
O920 0.7261(14) 0.3717(8) 0.0843(9) 0.099(9) Uiso d P 0.51(4) O
O921 0.1630(12) 0.4250(13) 0.2401(9) 0.086(9) Uiso d P 0.40(3) O
O922 0.1374(5) 0.3988(5) 0.2289(4) 0.047(4) Uiso d P 0.62(3) O
O923 0.6455(16) 0.3286(8) 0.1620(8) 0.064(8) Uiso d P 0.44(5) O
O924 0.6176(15) 0.3376(8) 0.1677(8) 0.060(7) Uiso d P 0.44(5) O
O925 -0.1275(11) 0.6078(11) 0.2979(11) 0.027(9) Uiso d P 0.18(2) O
O926 -0.1580(13) 0.5593(14) 0.2924(13) 0.103(13) Uiso d P 0.31(2) O
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'
Bi Bi -4.1077 10.2566 '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'
O O .0106 .0060 '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
O32 Bi1 O31 12_565 . 84.05(13)
O32 Bi1 O21 12_565 . 78.30(13)
O31 Bi1 O21 . . 76.98(13)
O32 Bi1 O22 12_565 12_565 75.36(13)
O31 Bi1 O22 . 12_565 83.54(13)
O21 Bi1 O22 . 12_565 148.60(14)
O32 Bi1 O42 12_565 11_655 69.82(12)
O31 Bi1 O42 . 11_655 152.36(12)
O21 Bi1 O42 . 11_655 88.70(12)
O22 Bi1 O42 12_565 11_655 97.88(12)
O41 Bi2 O41 . 6_565 88.26(14)
O41 Bi2 O41 . 8_456 88.26(14)
O41 Bi2 O41 6_565 8_456 88.26(14)
O41 Bi2 O31 . 8_456 71.99(12)
O41 Bi2 O31 6_565 8_456 150.83(12)
O41 Bi2 O31 8_456 8_456 70.35(12)
O41 Bi2 O31 . . 70.35(12)
O41 Bi2 O31 6_565 . 71.99(12)
O41 Bi2 O31 8_456 . 150.83(12)
O31 Bi2 O31 8_456 . 118.40(3)
O41 Bi2 O31 . 6_565 150.83(12)
O41 Bi2 O31 6_565 6_565 70.35(12)
O41 Bi2 O31 8_456 6_565 71.98(12)
O31 Bi2 O31 8_456 6_565 118.39(3)
O31 Bi2 O31 . 6_565 118.40(3)
O42 Bi3 O42 5 . 85.58(14)
O42 Bi3 O42 5 7_455 85.58(14)
O42 Bi3 O42 . 7_455 85.58(14)
O42 Bi3 O32 5 7_455 71.63(12)
O42 Bi3 O32 . 7_455 147.64(12)
O42 Bi3 O32 7_455 7_455 70.39(12)
O42 Bi3 O32 5 . 147.64(12)
O42 Bi3 O32 . . 70.39(12)
O42 Bi3 O32 7_455 . 71.63(12)
O32 Bi3 O32 7_455 . 118.93(3)
O42 Bi3 O32 5 5 70.39(12)
O42 Bi3 O32 . 5 71.63(12)
O42 Bi3 O32 7_455 5 147.64(12)
O32 Bi3 O32 7_455 5 118.93(3)
O32 Bi3 O32 . 5 118.93(3)
O94 Na1 O61 . . 114.7(2)
O94 Na1 O96 . . 88.5(3)
O61 Na1 O96 . . 97.1(3)
O94 Na1 O97 . . 153.1(3)
O61 Na1 O97 . . 91.7(2)
O96 Na1 O97 . . 82.9(2)
O94 Na1 O51 . . 82.9(2)
O61 Na1 O51 . . 69.7(2)
O96 Na1 O51 . . 159.1(2)
O97 Na1 O51 . . 112.8(2)
O94 Na1 O921 . . 67.3(8)
O61 Na1 O921 . . 155.9(6)
O96 Na1 O921 . . 107.1(6)
O97 Na1 O921 . . 90.9(7)
O51 Na1 O921 . . 87.2(5)
O94 Na1 O922 . . 84.6(4)
O61 Na1 O922 . . 142.7(3)
O96 Na1 O922 . . 115.9(3)
O97 Na1 O922 . . 76.4(3)
O51 Na1 O922 . . 82.3(2)
O921 Na1 O922 . . 18.6(6)
O94 Na1 Na2 . . 115.6(2)
O61 Na1 Na2 . . 111.23(15)
O96 Na1 Na2 . . 42.9(2)
O97 Na1 Na2 . . 44.51(14)
O51 Na1 Na2 . . 156.42(14)
O921 Na1 Na2 . . 87.1(4)
O922 Na1 Na2 . . 85.0(2)
O95 Na2 O96 . . 85.3(3)
O95 Na2 O62 . . 99.7(2)
O96 Na2 O62 . . 171.2(2)
O95 Na2 O52 . . 80.9(2)
O96 Na2 O52 . . 104.5(2)
O62 Na2 O52 . . 69.5(2)
O95 Na2 O97 . . 85.6(2)
O96 Na2 O97 . . 83.3(2)
O62 Na2 O97 . . 104.1(2)
O52 Na2 O97 . . 163.7(2)
O95 Na2 O917 . . 162.0(7)
O96 Na2 O917 . . 81.4(5)
O62 Na2 O917 . . 92.1(5)
O52 Na2 O917 . . 90.8(6)
O97 Na2 O917 . . 104.6(7)
O95 Na2 O918 . . 169.5(4)
O96 Na2 O918 . . 87.5(4)
O62 Na2 O918 . . 88.4(4)
O52 Na2 O918 . . 108.4(5)
O97 Na2 O918 . . 85.9(5)
O917 Na2 O918 . . 20.7(5)
O95 Na2 Na1 . . 68.5(2)
O96 Na2 Na1 . . 43.7(2)
O62 Na2 Na1 . . 145.0(2)
O52 Na2 Na1 . . 135.50(15)
O97 Na2 Na1 . . 44.21(14)
O917 Na2 Na1 . . 108.6(5)
O918 Na2 Na1 . . 101.0(4)
C11 O11 C71 . . 112.8(5)
C12 O12 C72 . . 112.6(5)
C21 O21 Bi1 . . 111.3(3)
C22 O22 Bi1 . 12_564 110.9(3)
C31 O31 Bi1 . . 112.5(3)
C31 O31 Bi2 . . 106.1(3)
Bi1 O31 Bi2 . . 109.50(13)
C32 O32 Bi1 . 12_564 115.6(3)
C32 O32 Bi3 . . 108.7(3)
Bi1 O32 Bi3 12_564 . 105.33(14)
C41 O41 Bi2 . . 115.2(3)
C42 O42 Bi3 . . 114.4(3)
C42 O42 Bi1 . 9_564 125.6(3)
Bi3 O42 Bi1 . 9_564 99.89(12)
C11 O51 C51 . . 115.2(4)
C11 O51 Na1 . . 124.8(3)
C51 O51 Na1 . . 115.1(3)
C12 O52 C52 . . 114.6(4)
C12 O52 Na2 . . 125.2(3)
C52 O52 Na2 . . 116.4(3)
C61 O61 Na1 . . 109.6(4)
C61 O61 H861 . . 109.(6)
Na1 O61 H861 . . 127.(6)
C62 O62 Na2 . . 109.4(4)
C62 O62 H862 . . 103.(5)
Na2 O62 H862 . . 121.(5)
O11 C11 O51 . . 110.6(4)
O11 C11 C21 . . 107.6(4)
O51 C11 C21 . . 114.4(4)
O11 C11 H11 . . 108.0(3)
O51 C11 H11 . . 108.0(3)
C21 C11 H11 . . 108.0(3)
O12 C12 O52 . . 110.5(5)
O12 C12 C22 . . 108.1(5)
O52 C12 C22 . . 113.8(4)
O12 C12 H12 . . 108.1(3)
O52 C12 H12 . . 108.1(3)
C22 C12 H12 . . 108.1(3)
O21 C21 C11 . . 111.0(4)
O21 C21 C31 . . 108.4(4)
C11 C21 C31 . . 110.3(4)
O21 C21 H21 . . 109.0(3)
C11 C21 H21 . . 109.0(3)
C31 C21 H21 . . 109.0(3)
O22 C22 C32 . . 109.3(4)
O22 C22 C12 . . 111.5(4)
C32 C22 C12 . . 110.5(4)
O22 C22 H22 . . 108.5(3)
C32 C22 H22 . . 108.5(3)
C12 C22 H22 . . 108.5(3)
O31 C31 C21 . . 111.0(4)
O31 C31 C41 . . 109.2(4)
C21 C31 C41 . . 111.2(4)
O31 C31 H31 . . 108.5(3)
C21 C31 H31 . . 108.5(3)
C41 C31 H31 . . 108.5(3)
O32 C32 C42 . . 109.9(4)
O32 C32 C22 . . 110.3(4)
C42 C32 C22 . . 111.6(4)
O32 C32 H32 . . 108.3(3)
C42 C32 H32 . . 108.3(3)
C22 C32 H32 . . 108.3(3)
O41 C41 C51 . . 111.3(4)
O41 C41 C31 . . 110.2(4)
C51 C41 C31 . . 108.7(4)
O41 C41 H41 . . 108.9(3)
C51 C41 H41 . . 108.9(3)
C31 C41 H41 . . 108.9(3)
O42 C42 C52 . . 112.4(4)
O42 C42 C32 . . 109.0(4)
C52 C42 C32 . . 108.3(4)
O42 C42 H42 . . 109.0(3)
C52 C42 H42 . . 109.0(3)
C32 C42 H42 . . 109.0(3)
O51 C51 C41 . . 109.0(4)
O51 C51 C61 . . 107.0(4)
C41 C51 C61 . . 114.6(5)
O51 C51 H51 . . 108.7(3)
C41 C51 H51 . . 108.7(3)
C61 C51 H51 . . 108.7(3)
O52 C52 C62 . . 106.0(4)
O52 C52 C42 . . 107.4(4)
C62 C52 C42 . . 115.2(5)
O52 C52 H52 . . 109.4(3)
C62 C52 H52 . . 109.4(3)
C42 C52 H52 . . 109.4(3)
O61 C61 C51 . . 112.9(5)
O61 C61 H611 . . 109.0(3)
C51 C61 H611 . . 109.0(3)
O61 C61 H612 . . 109.0(3)
C51 C61 H612 . . 109.0(3)
H611 C61 H612 . . 107.8
O62 C62 C52 . . 114.1(5)
O62 C62 H621 . . 108.7(3)
C52 C62 H621 . . 108.7(3)
O62 C62 H622 . . 108.7(3)
C52 C62 H622 . . 108.7(3)
H621 C62 H622 . . 107.6
O11 C71 H711 . . 109.5(4)
O11 C71 H712 . . 109.5(4)
H711 C71 H712 . . 109.5
O11 C71 H713 . . 109.5(4)
H711 C71 H713 . . 109.5
H712 C71 H713 . . 109.5
O12 C72 H721 . . 109.5(4)
O12 C72 H722 . . 109.5(4)
H721 C72 H722 . . 109.5
O12 C72 H723 . . 109.5(4)
H721 C72 H723 . . 109.5
H722 C72 H723 . . 109.5
O925 O93 O925 7_455 9_554 115.3(7)
O925 O93 O925 7_455 10_545 115.3(7)
O925 O93 O925 9_554 10_545 115.3(7)
Na2 O96 Na1 . . 93.4(2)
Na1 O97 Na2 . . 91.3(2)
O918 O917 O925 . . 75.(2)
O918 O917 Na2 . . 80.1(18)
O925 O917 Na2 . . 155.(2)
O917 O918 O925 . . 64.(2)
O917 O918 O926 . . 116.(3)
O925 O918 O926 . . 52.0(15)
O917 O918 Na2 . . 79.2(18)
O925 O918 Na2 . . 143.5(18)
O926 O918 Na2 . . 164.0(18)
O922 O921 Na1 . . 85.2(17)
O921 O922 Na1 . . 76.2(15)
O926 O925 O917 . . 110.(3)
O926 O925 O918 . . 70.(2)
O917 O925 O918 . . 40.7(12)
O926 O925 O93 . 5 114.(2)
O917 O925 O93 . 5 135.(2)
O918 O925 O93 . 5 166.(2)
O925 O926 O918 . . 58.1(19)
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
Bi1 O32 12_565 2.154(3) y
Bi1 O31 . 2.191(4) y
Bi1 O21 . 2.213(4) y
Bi1 O22 12_565 2.286(4) y
Bi1 O42 11_655 2.701(3) y
Bi2 O41 . 2.165(3) y
Bi2 O41 6_565 2.165(3) y
Bi2 O41 8_456 2.165(3) y
Bi2 O31 8_456 2.665(3) y
Bi2 O31 . 2.665(3) y
Bi2 O31 6_565 2.665(3) y
Bi3 O42 5 2.206(3) y
Bi3 O42 . 2.206(3) y
Bi3 O42 7_455 2.206(3) y
Bi3 O32 7_455 2.577(4) y
Bi3 O32 . 2.577(4) y
Bi3 O32 5 2.577(4) y
Na1 O94 . 2.343(7) ?
Na1 O61 . 2.397(6) ?
Na1 O96 . 2.439(7) ?
Na1 O97 . 2.458(6) ?
Na1 O51 . 2.465(5) ?
Na1 O921 . 2.48(2) ?
Na1 O922 . 2.544(9) ?
Na1 Na2 . 3.524(4) ?
Na2 O95 . 2.294(7) ?
Na2 O96 . 2.404(7) ?
Na2 O62 . 2.406(5) ?
Na2 O52 . 2.460(5) ?
Na2 O97 . 2.471(6) ?
Na2 O917 . 2.48(2) ?
Na2 O918 . 2.49(2) ?
O11 C11 . 1.409(7) y
O11 C71 . 1.423(7) y
O12 C12 . 1.413(7) y
O12 C72 . 1.421(8) y
O21 C21 . 1.424(6) y
O22 C22 . 1.412(7) y
O22 Bi1 12_564 2.286(4) ?
O31 C31 . 1.438(6) y
O32 C32 . 1.424(6) y
O32 Bi1 12_564 2.154(3) ?
O41 C41 . 1.421(6) y
O42 C42 . 1.431(6) y
O42 Bi1 9_564 2.701(3) ?
O51 C11 . 1.419(7) y
O51 C51 . 1.448(7) y
O52 C12 . 1.428(7) y
O52 C52 . 1.457(6) y
O61 C61 . 1.400(8) y
O61 H861 . 0.74(4) ?
O62 C62 . 1.412(8) y
O62 H862 . 0.74(4) ?
C11 C21 . 1.533(7) y
C11 H11 . 0.96 ?
C12 C22 . 1.544(7) y
C12 H12 . 0.96 ?
C21 C31 . 1.535(7) y
C21 H21 . 0.96 ?
C22 C32 . 1.526(7) y
C22 H22 . 0.96 ?
C31 C41 . 1.536(7) y
C31 H31 . 0.96 ?
C32 C42 . 1.524(7) y
C32 H32 . 0.96 ?
C41 C51 . 1.519(7) y
C41 H41 . 0.96 ?
C42 C52 . 1.524(7) y
C42 H42 . 0.96 ?
C51 C61 . 1.521(8) y
C51 H51 . 0.96 ?
C52 C62 . 1.515(8) y
C52 H52 . 0.96 ?
C61 H611 . 0.96 ?
C61 H612 . 0.96 ?
C62 H621 . 0.96 ?
C62 H622 . 0.96 ?
C71 H711 . 0.96 ?
C71 H712 . 0.96 ?
C71 H713 . 0.96 ?
C72 H721 . 0.96 ?
C72 H722 . 0.96 ?
C72 H723 . 0.96 ?
O91 H91 . 0.74(4) ?
O92 H92 . 0.74(4) ?
O93 O925 7_455 1.53(2) ?
O93 O925 9_554 1.53(2) ?
O93 O925 10_545 1.53(2) ?
O910 O911 . 0.800(15) ?
O912 O913 . 0.94(2) ?
O914 O915 . 1.56(2) ?
O917 O918 . 0.89(2) ?
O917 O925 . 1.23(3) ?
O918 O925 . 1.32(3) ?
O918 O926 . 1.46(3) ?
O919 O920 . 0.80(4) ?
O921 O922 . 0.81(3) ?
O923 O924 . 0.63(2) ?
O925 O926 . 1.22(3) ?
O925 O93 5 1.53(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O61 H861 O91 .75(5) 1.76(5) 2.530(6) 178(5) y
O62 H862 O92 .74(4) 1.83(5) 2.550(6) 166(7) y
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_publ_flag
O21 C21 C31 O31 -49.4(6) y
O22 C22 C32 O32 -48.3(6) y
O31 C31 C41 O41 -57.4(5) y
O32 C32 C42 O42 -55.4(5) y