#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/75/2017592.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_2017592
loop_
_publ_author_name
'Freire, Eleonora'
'Vega, Daniel R.'
'Baggio, Ricardo'
_publ_section_title
;
 Zoledronate complexes. II.
 catena-Poly[[tetraaquabis[hemihydrogen
 μ₃-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-κ³O:O':O'']bis[μ₃-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-κ⁴O:O,O':O'']trisodium]
 dihydrate]
;
_journal_coeditor_code           DN3137
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m122
_journal_page_last               m126
_journal_paper_doi               10.1107/S010827011001022X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na3 (C5 H9 N2 O7 P2)2 (C5 H9.5 N2 O7 P2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C20 H45 N8 Na3 O32 P8, 2(H2 O)'
_chemical_formula_sum            'C20 H49 N8 Na3 O34 P8'
_chemical_formula_weight         1262.40
_chemical_name_common            'Sodium zoledronate'
_chemical_name_systematic
;
catena-Poly[[tetraaquabis[hemihydrogen
μ₃-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-
κ³O:O':O'']bis[μ₃-1-hydroxy-2-(imidazol-3-ium-
1-yl)ethylidene-1,1-diphosphonato-
κ⁴O,O':O':O'']trisodium] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.58(3)
_cell_angle_beta                 98.86(3)
_cell_angle_gamma                99.76(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0690(18)
_cell_length_b                   11.309(2)
_cell_length_c                   12.594(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1110.0(6)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC6 diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0756P)²+5.2734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                3797
_reflns_number_total             4366
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn3137.cif
_cod_data_source_block           I
_cod_original_cell_volume        1110.1(6)
_cod_database_code               2017592
_cod_database_fobs_code          2017592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Na Na1 0.5000 0.5000 0.5000 0.0275(6) Uani d S 1 . .
Na Na2 0.4010(2) 0.86196(18) 0.97693(16) 0.0291(4) Uani d . 1 . .
P P1 0.81134(12) 0.87339(10) 0.85118(9) 0.0161(2) Uani d . 1 . .
P P2 0.78005(12) 0.57570(11) 0.78593(9) 0.0186(3) Uani d . 1 . .
P P3 0.23490(12) 0.65463(10) 0.66490(9) 0.0166(2) Uani d . 1 . .
P P4 0.35479(12) 0.95424(10) 0.72521(9) 0.0172(2) Uani d . 1 . .
O O11 0.9822(3) 0.8855(3) 0.8558(3) 0.0213(6) Uani d . 1 . .
O O12 0.7902(4) 1.0070(3) 0.9547(3) 0.0227(6) Uani d . 1 . .
H H12 0.8671 1.0435 1.0167 0.027 Uiso d R 1 . .
O O13 0.7104(3) 0.8453(3) 0.7325(3) 0.0217(6) Uani d . 1 . .
O O21 0.7076(4) 0.5386(3) 0.6581(3) 0.0280(7) Uani d . 1 . .
O O22 0.9535(4) 0.5955(3) 0.8246(3) 0.0267(7) Uani d . 1 . .
O O23 0.7029(4) 0.4659(3) 0.8224(3) 0.0286(7) Uani d . 1 . .
H H23 0.6242 0.4065 0.7676 0.034 Uiso d R 1 . .
O O31 0.3976(3) 0.6450(3) 0.6657(3) 0.0221(6) Uani d . 1 . .
O O32 0.2082(3) 0.6991(3) 0.7958(3) 0.0218(6) Uani d . 1 . .
H H32 0.1209 0.6682 0.8040 0.026 Uiso d R 1 . .
O O33 0.1133(3) 0.5210(3) 0.5769(3) 0.0240(7) Uani d . 1 . .
H H33 0.0000 0.5000 0.5000 0.029 Uiso d SR 1 . .
O O41 0.3977(4) 0.9744(3) 0.8527(3) 0.0245(7) Uani d . 1 . .
O O42 0.4974(4) 0.9409(3) 0.6668(3) 0.0250(7) Uani d . 1 . .
H H42 0.5596 0.9051 0.6925 0.030 Uiso d R 1 . .
O O43 0.2953(4) 1.0631(3) 0.7076(3) 0.0244(7) Uani d . 1 . .
O O1 0.5772(3) 0.7160(3) 0.8798(3) 0.0211(6) Uani d . 1 . .
H H1 0.5342 0.6873 0.8051 0.025 Uiso d R 1 . .
O O2 0.0522(3) 0.8098(3) 0.6390(3) 0.0223(6) Uani d . 1 . .
H H2 0.0473 0.8333 0.7120 0.027 Uiso d R 1 . .
C C11 0.7409(5) 0.7364(4) 0.8901(3) 0.0167(8) Uani d . 1 . .
C C21 0.8212(5) 0.7916(4) 1.0251(4) 0.0196(8) Uani d . 1 . .
H H21A 0.9301 0.8318 1.0385 0.024 Uiso calc R 1 . .
H H21B 0.7778 0.8634 1.0735 0.024 Uiso calc R 1 . .
C C31 0.9220(6) 0.6375(5) 1.0909(4) 0.0291(10) Uani d . 1 . .
H H31 1.0209 0.6584 1.0808 0.035 Uiso calc R 1 . .
N N11 0.8079(4) 0.6906(4) 1.0688(3) 0.0217(8) Uani d . 1 . .
N N21 0.8717(5) 0.5503(4) 1.1296(4) 0.0353(10) Uani d . 1 . .
H H21 0.9263 0.5026 1.1502 0.042 Uiso d R 1 . .
C C41 0.7206(7) 0.5463(5) 1.1321(5) 0.0357(12) Uani d . 1 . .
H H41 0.6575 0.4929 1.1553 0.043 Uiso d R 1 . .
C C51 0.6797(6) 0.6351(5) 1.0943(4) 0.0307(10) Uani d . 1 . .
H H51 0.5841 0.6543 1.0871 0.037 Uiso calc R 1 . .
C C12 0.2026(4) 0.7905(4) 0.6274(3) 0.0157(8) Uani d . 1 . .
C C22 0.1953(5) 0.7354(4) 0.4903(4) 0.0204(8) Uani d . 1 . .
H H22A 0.2981 0.7315 0.4789 0.024 Uiso calc R 1 . .
H H22B 0.1286 0.6434 0.4459 0.024 Uiso calc R 1 . .
N N12 0.1373(4) 0.8183(3) 0.4388(3) 0.0188(7) Uani d . 1 . .
N N22 -0.0210(5) 0.8996(4) 0.3609(3) 0.0256(8) Uani d . 1 . .
H H22 -0.1073 0.9147 0.3334 0.031 Uiso d R 1 . .
C C32 0.2236(5) 0.9067(5) 0.4089(4) 0.0264(9) Uani d . 1 . .
H H32A 0.3303 0.9271 0.4198 0.032 Uiso calc R 1 . .
C C42 0.1251(6) 0.9578(5) 0.3613(4) 0.0298(10) Uani d . 1 . .
H H42A 0.1508 1.0208 0.3338 0.036 Uiso calc R 1 . .
C C52 -0.0099(5) 0.8170(4) 0.4089(4) 0.0232(9) Uani d . 1 . .
H H52 -0.0923 0.7661 0.4199 0.028 Uiso calc R 1 . .
O O1W 0.6987(4) 0.6772(3) 0.4948(3) 0.0303(7) Uani d . 1 . .
H H1WA 0.7663 0.6329 0.4915 0.036 Uiso d R 1 . .
H H1WB 0.7080 0.7277 0.5700 0.036 Uiso d R 1 . .
O O2W 0.3069(6) 0.7597(5) 1.1031(4) 0.0538(11) Uani d . 1 . .
H H2WA 0.3007 0.6932 1.1186 0.065 Uiso d R 1 . .
H H2WB 0.3382 0.8258 1.1749 0.065 Uiso d R 1 . .
O O3W 0.4790(4) 0.2543(4) 0.6585(4) 0.0406(9) Uani d . 1 . .
H H3WA 0.4121 0.2709 0.6155 0.049 Uiso d R 1 . .
H H3WB 0.4357 0.1989 0.6804 0.049 Uiso d R 1 . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
O21 Na1 O21 . 2_666 180.0 ?
O21 Na1 O31 . 2_666 95.39(11) ?
O21 Na1 O31 2_666 2_666 84.61(11) ?
O21 Na1 O31 . . 84.61(11) ?
O21 Na1 O31 2_666 . 95.39(11) ?
O31 Na1 O31 2_666 . 180.00(12) ?
O21 Na1 O1W . . 78.96(12) ?
O21 Na1 O1W 2_666 . 101.04(12) ?
O31 Na1 O1W 2_666 . 80.08(11) ?
O31 Na1 O1W . . 99.92(11) ?
O21 Na1 O1W . 2_666 101.04(12) ?
O21 Na1 O1W 2_666 2_666 78.96(12) ?
O31 Na1 O1W 2_666 2_666 99.92(11) ?
O31 Na1 O1W . 2_666 80.08(11) ?
O1W Na1 O1W . 2_666 180.0 ?
O21 Na1 H1WA . . 67.9 ?
O21 Na1 H1WA 2_666 . 112.1 ?
O31 Na1 H1WA 2_666 . 67.5 ?
O31 Na1 H1WA . . 112.5 ?
O1W Na1 H1WA . . 18.6 ?
O1W Na1 H1WA 2_666 . 161.4 ?
O21 Na1 H1WB . . 68.5 ?
O21 Na1 H1WB 2_666 . 111.5 ?
O31 Na1 H1WB 2_666 . 96.9 ?
O31 Na1 H1WB . . 83.1 ?
O1W Na1 H1WB . . 19.0 ?
O1W Na1 H1WB 2_666 . 161.0 ?
H1WA Na1 H1WB . . 29.8 ?
O41 Na2 O32 2_677 . 175.99(14) ?
O41 Na2 O41 2_677 . 99.34(12) ?
O32 Na2 O41 . . 77.69(11) ?
O41 Na2 O12 2_677 2_677 92.15(13) ?
O32 Na2 O12 . 2_677 89.96(12) ?
O41 Na2 O12 . 2_677 79.54(12) ?
O41 Na2 O2W 2_677 . 90.25(14) ?
O32 Na2 O2W . . 93.44(14) ?
O41 Na2 O2W . . 158.67(17) ?
O12 Na2 O2W 2_677 . 81.12(15) ?
O41 Na2 O1 2_677 . 94.11(13) ?
O32 Na2 O1 . . 83.59(12) ?
O41 Na2 O1 . . 96.08(12) ?
O12 Na2 O1 2_677 . 172.88(12) ?
O2W Na2 O1 . . 102.23(15) ?
O41 Na2 Na2 2_677 2_677 50.26(9) ?
O32 Na2 Na2 . 2_677 126.71(12) ?
O41 Na2 Na2 . 2_677 49.08(9) ?
O12 Na2 Na2 2_677 2_677 83.53(11) ?
O2W Na2 Na2 . 2_677 136.83(15) ?
O1 Na2 Na2 . 2_677 97.90(11) ?
O13 P1 O11 . . 115.55(17) ?
O13 P1 O12 . . 108.14(17) ?
O11 P1 O12 . . 110.21(17) ?
O13 P1 C11 . . 109.72(18) ?
O11 P1 C11 . . 107.52(18) ?
O12 P1 C11 . . 105.23(18) ?
O21 P2 O22 . . 119.0(2) ?
O21 P2 O23 . . 111.19(19) ?
O22 P2 O23 . . 105.30(18) ?
O21 P2 C11 . . 109.49(18) ?
O22 P2 C11 . . 106.11(19) ?
O23 P2 C11 . . 104.77(18) ?
O31 P3 O33 . . 113.37(18) ?
O31 P3 O32 . . 110.50(17) ?
O33 P3 O32 . . 107.73(18) ?
O31 P3 C12 . . 109.31(18) ?
O33 P3 C12 . . 110.04(17) ?
O32 P3 C12 . . 105.60(17) ?
O41 P4 O43 . . 117.12(19) ?
O41 P4 O42 . . 111.08(18) ?
O43 P4 O42 . . 105.64(18) ?
O41 P4 C12 . . 109.63(18) ?
O43 P4 C12 . . 106.83(18) ?
O42 P4 C12 . . 105.87(18) ?
P1 O12 Na2 . 2_677 143.72(18) ?
P1 O12 H12 . . 111.1 ?
Na2 O12 H12 2_677 . 104.2 ?
P2 O21 Na1 . . 153.3(2) ?
P2 O23 H23 . . 112.8 ?
P3 O31 Na1 . . 129.37(17) ?
P3 O32 Na2 . . 122.60(17) ?
P3 O32 H32 . . 120.1 ?
Na2 O32 H32 . . 117.2 ?
P3 O33 H33 . . 129.3 ?
P4 O41 Na2 . 2_677 130.77(19) ?
P4 O41 Na2 . . 144.83(19) ?
Na2 O41 Na2 2_677 . 80.66(12) ?
P4 O42 H42 . . 114.0 ?
C11 O1 Na2 . . 136.0(2) ?
C11 O1 H1 . . 106.3 ?
Na2 O1 H1 . . 99.5 ?
C12 O2 H2 . . 109.5 ?
O1 C11 C21 . . 107.2(3) ?
O1 C11 P2 . . 109.8(3) ?
C21 C11 P2 . . 114.4(3) ?
O1 C11 P1 . . 109.4(3) ?
C21 C11 P1 . . 105.7(3) ?
P2 C11 P1 . . 110.2(2) ?
N11 C21 C11 . . 115.0(3) ?
N11 C21 H21A . . 108.5 ?
C11 C21 H21A . . 108.5 ?
N11 C21 H21B . . 108.5 ?
C11 C21 H21B . . 108.5 ?
H21A C21 H21B . . 107.5 ?
N21 C31 N11 . . 108.9(5) ?
N21 C31 H31 . . 125.6 ?
N11 C31 H31 . . 125.6 ?
C31 N11 C51 . . 108.7(4) ?
C31 N11 C21 . . 124.4(4) ?
C51 N11 C21 . . 127.0(4) ?
C31 N21 C41 . . 108.7(4) ?
C31 N21 H21 . . 125.7 ?
C41 N21 H21 . . 125.7 ?
C51 C41 N21 . . 107.3(4) ?
C51 C41 H41 . . 126.3 ?
N21 C41 H41 . . 126.3 ?
C41 C51 N11 . . 106.4(5) ?
C41 C51 H51 . . 126.8 ?
N11 C51 H51 . . 126.8 ?
O2 C12 C22 . . 105.6(3) ?
O2 C12 P3 . . 109.6(3) ?
C22 C12 P3 . . 106.2(3) ?
O2 C12 P4 . . 110.2(3) ?
C22 C12 P4 . . 112.7(3) ?
P3 C12 P4 . . 112.3(2) ?
N12 C22 C12 . . 113.4(3) ?
N12 C22 H22A . . 108.9 ?
C12 C22 H22A . . 108.9 ?
N12 C22 H22B . . 108.9 ?
C12 C22 H22B . . 108.9 ?
H22A C22 H22B . . 107.7 ?
C52 N12 C32 . . 107.9(4) ?
C52 N12 C22 . . 125.3(4) ?
C32 N12 C22 . . 126.8(4) ?
C52 N22 C42 . . 108.4(4) ?
C52 N22 H22 . . 125.8 ?
C42 N22 H22 . . 125.8 ?
C42 C32 N12 . . 107.3(4) ?
C42 C32 H32A . . 126.3 ?
N12 C32 H32A . . 126.3 ?
C32 C42 N22 . . 107.1(4) ?
C32 C42 H42A . . 126.4 ?
N22 C42 H42A . . 126.4 ?
N22 C52 N12 . . 109.2(4) ?
N22 C52 H52 . . 125.4 ?
N12 C52 H52 . . 125.4 ?
Na1 O1W H1WA . . 92.4 ?
Na1 O1W H1WB . . 89.1 ?
H1WA O1W H1WB . . 106.0 ?
Na2 O2W H2WA . . 145.9 ?
Na2 O2W H2WB . . 103.1 ?
H2WA O2W H2WB . . 100.2 ?
H3WA O3W H3WB . . 110.8 ?
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 O21 . 2.349(3) y
Na1 O21 2_666 2.349(3) ?
Na1 O31 2_666 2.463(3) ?
Na1 O31 . 2.463(3) y
Na1 O1W . 2.488(3) y
Na1 O1W 2_666 2.488(3) ?
Na2 O41 2_677 2.363(4) y
Na2 O32 . 2.389(4) y
Na2 O41 . 2.404(3) y
Na2 O12 2_677 2.485(4) y
Na2 O2W . 2.502(5) y
Na2 O1 . 2.554(4) y
P1 O13 . 1.498(3) ?
P1 O11 . 1.522(3) ?
P1 O12 . 1.579(3) ?
P1 C11 . 1.862(4) ?
P2 O21 . 1.482(3) ?
P2 O22 . 1.520(3) ?
P2 O23 . 1.594(3) ?
P2 C11 . 1.858(4) ?
P3 O31 . 1.496(3) ?
P3 O33 . 1.530(3) ?
P3 O32 . 1.574(3) ?
P3 C12 . 1.845(4) ?
P4 O41 . 1.497(3) ?
P4 O43 . 1.509(3) ?
P4 O42 . 1.581(3) ?
P4 C12 . 1.869(4) ?
O12 H12 . 0.8500 ?
O23 H23 . 0.8500 ?
O32 H32 . 0.8500 ?
O33 H33 . 1.2095 ?
O42 H42 . 0.8500 ?
O1 C11 . 1.440(5) ?
O1 H1 . 0.8501 ?
O2 C12 . 1.437(5) ?
O2 H2 . 0.8502 ?
C11 C21 . 1.536(5) ?
C21 N11 . 1.462(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C31 N21 . 1.323(7) ?
C31 N11 . 1.333(6) ?
C31 H31 . 0.9300 ?
N11 C51 . 1.375(6) ?
N21 C41 . 1.369(7) ?
N21 H21 . 0.8800 ?
C41 C51 . 1.363(7) ?
C41 H41 . 0.9300 ?
C51 H51 . 0.9300 ?
C12 C22 . 1.548(5) ?
C22 N12 . 1.472(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
N12 C52 . 1.326(6) ?
N12 C32 . 1.379(6) ?
N22 C52 . 1.322(6) ?
N22 C42 . 1.374(6) ?
N22 H22 . 0.8800 ?
C32 C42 . 1.342(7) ?
C32 H32A . 0.9300 ?
C42 H42A . 0.9300 ?
C52 H52 . 0.9300 ?
O1W H1WA . 0.8501 ?
O1W H1WB . 0.8500 ?
O2W H2WA . 0.8500 ?
O2W H2WB . 0.8501 ?
O3W H3WA . 0.8499 ?
O3W H3WB . 0.8502 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Na2 Na2 3.085(4) 2_677 y
Na1 Na2 5.943(4) . y
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
O12 H12 O11 2_777 0.85 1.71 2.561(4) 178
O23 H23 O3W . 0.85 1.79 2.628(5) 167
O32 H32 O22 1_455 0.85 1.71 2.559(4) 174
O33 H33 O33 2_566 1.21 1.21 2.419(6) 180
O42 H42 O13 . 0.85 1.73 2.565(4) 169
O1 H1 O31 . 0.85 1.80 2.628(4) 163
O2 H2 O11 1_455 0.85 1.87 2.700(4) 165
N21 H21 O22 2_767 0.88 1.77 2.644(5) 172
N22 H22 O43 2_576 0.88 1.80 2.669(5) 171
O1W H1WA O33 2_666 0.85 2.15 2.961(5) 161
O1W H1WB O13 . 0.85 1.89 2.739(5) 174
O2W H2WA O23 2_667 0.85 2.22 3.068(5) 174
O2W H2WB O42 2_677 0.85 2.52 3.305(6) 153
O3W H3WA O1W 2_666 0.85 1.94 2.771(5) 166
O3W H3WB O43 1_545 0.85 2.01 2.844(5) 168
C21 H21B O41 2_677 0.97 2.60 3.538(6) 164
C22 H22B O33 2_566 0.97 2.51 3.370(6) 147
C31 H31 O2W 1_655 0.93 2.57 3.483(8) 167
C52 H52 O1W 1_455 0.93 2.49 3.404(6) 167
C42 H42A O13 2_676 0.93 2.31 3.205(7) 161
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
O13 P1 O12 Na2 . . . 2_677 35.8(3) ?
O11 P1 O12 Na2 . . . 2_677 163.0(3) ?
C11 P1 O12 Na2 . . . 2_677 -81.4(3) ?
O22 P2 O21 Na1 . . . . -171.7(4) ?
O23 P2 O21 Na1 . . . . 65.8(5) ?
C11 P2 O21 Na1 . . . . -49.5(5) ?
O31 Na1 O21 P2 2_666 . . . -158.3(4) ?
O31 Na1 O21 P2 . . . . 21.7(4) ?
O1W Na1 O21 P2 . . . . 123.0(5) ?
O1W Na1 O21 P2 2_666 . . . -57.0(5) ?
O33 P3 O31 Na1 . . . . 30.5(3) ?
O32 P3 O31 Na1 . . . . 151.53(19) ?
C12 P3 O31 Na1 . . . . -92.7(2) ?
O21 Na1 O31 P3 . . . . -158.7(2) ?
O21 Na1 O31 P3 2_666 . . . 21.3(2) ?
O1W Na1 O31 P3 . . . . 123.5(2) ?
O1W Na1 O31 P3 2_666 . . . -56.5(2) ?
O31 P3 O32 Na2 . . . . 37.9(2) ?
O33 P3 O32 Na2 . . . . 162.22(18) ?
C12 P3 O32 Na2 . . . . -80.2(2) ?
O41 Na2 O32 P3 . . . . 48.6(2) ?
O12 Na2 O32 P3 2_677 . . . 127.9(2) ?
O2W Na2 O32 P3 . . . . -151.0(2) ?
O1 Na2 O32 P3 . . . . -49.1(2) ?
Na2 Na2 O32 P3 2_677 . . . 46.0(3) ?
O43 P4 O41 Na2 . . . 2_677 -66.8(3) ?
O42 P4 O41 Na2 . . . 2_677 54.6(3) ?
C12 P4 O41 Na2 . . . 2_677 171.3(2) ?
O43 P4 O41 Na2 . . . . 144.8(3) ?
O42 P4 O41 Na2 . . . . -93.8(4) ?
C12 P4 O41 Na2 . . . . 22.9(4) ?
O41 Na2 O41 P4 2_677 . . . 156.3(4) ?
O32 Na2 O41 P4 . . . . -21.0(3) ?
O12 Na2 O41 P4 2_677 . . . -113.2(4) ?
O2W Na2 O41 P4 . . . . -88.0(5) ?
O1 Na2 O41 P4 . . . . 61.1(4) ?
Na2 Na2 O41 P4 2_677 . . . 156.3(4) ?
O41 Na2 O41 Na2 2_677 . . 2_677 0.0 ?
O32 Na2 O41 Na2 . . . 2_677 -177.26(15) ?
O12 Na2 O41 Na2 2_677 . . 2_677 90.48(12) ?
O2W Na2 O41 Na2 . . . 2_677 115.7(4) ?
O1 Na2 O41 Na2 . . . 2_677 -95.19(12) ?
O41 Na2 O1 C11 2_677 . . . -20.3(3) ?
O32 Na2 O1 C11 . . . . 156.4(3) ?
O41 Na2 O1 C11 . . . . 79.6(3) ?
O2W Na2 O1 C11 . . . . -111.5(3) ?
Na2 Na2 O1 C11 2_677 . . . 30.1(3) ?
Na2 O1 C11 C21 . . . . 55.2(4) ?
Na2 O1 C11 P2 . . . . 179.96(18) ?
Na2 O1 C11 P1 . . . . -59.0(4) ?
O21 P2 C11 O1 . . . . 64.1(3) ?
O22 P2 C11 O1 . . . . -166.3(2) ?
O23 P2 C11 O1 . . . . -55.2(3) ?
O21 P2 C11 C21 . . . . -175.4(3) ?
O22 P2 C11 C21 . . . . -45.8(3) ?
O23 P2 C11 C21 . . . . 65.3(3) ?
O21 P2 C11 P1 . . . . -56.4(3) ?
O22 P2 C11 P1 . . . . 73.2(2) ?
O23 P2 C11 P1 . . . . -175.73(19) ?
O13 P1 C11 O1 . . . . -50.3(3) ?
O11 P1 C11 O1 . . . . -176.7(2) ?
O12 P1 C11 O1 . . . . 65.9(3) ?
O13 P1 C11 C21 . . . . -165.4(3) ?
O11 P1 C11 C21 . . . . 68.2(3) ?
O12 P1 C11 C21 . . . . -49.2(3) ?
O13 P1 C11 P2 . . . . 70.6(2) ?
O11 P1 C11 P2 . . . . -55.9(2) ?
O12 P1 C11 P2 . . . . -173.33(18) ?
O1 C11 C21 N11 . . . . 75.5(4) ?
P2 C11 C21 N11 . . . . -46.5(5) ?
P1 C11 C21 N11 . . . . -167.9(3) ?
N21 C31 N11 C51 . . . . 0.0(5) ?
N21 C31 N11 C21 . . . . 179.8(4) ?
C11 C21 N11 C31 . . . . 104.9(5) ?
C11 C21 N11 C51 . . . . -75.4(5) ?
N11 C31 N21 C41 . . . . 0.2(5) ?
C31 N21 C41 C51 . . . . -0.4(6) ?
N21 C41 C51 N11 . . . . 0.3(6) ?
C31 N11 C51 C41 . . . . -0.2(5) ?
C21 N11 C51 C41 . . . . 180.0(4) ?
O31 P3 C12 O2 . . . . -174.0(2) ?
O33 P3 C12 O2 . . . . 60.9(3) ?
O32 P3 C12 O2 . . . . -55.1(3) ?
O31 P3 C12 C22 . . . . 72.4(3) ?
O33 P3 C12 C22 . . . . -52.8(3) ?
O32 P3 C12 C22 . . . . -168.8(3) ?
O31 P3 C12 P4 . . . . -51.2(2) ?
O33 P3 C12 P4 . . . . -176.35(19) ?
O32 P3 C12 P4 . . . . 67.6(2) ?
O41 P4 C12 O2 . . . . 83.8(3) ?
O43 P4 C12 O2 . . . . -44.0(3) ?
O42 P4 C12 O2 . . . . -156.3(2) ?
O41 P4 C12 C22 . . . . -158.5(3) ?
O43 P4 C12 C22 . . . . 73.7(3) ?
O42 P4 C12 C22 . . . . -38.6(3) ?
O41 P4 C12 P3 . . . . -38.6(3) ?
O43 P4 C12 P3 . . . . -166.4(2) ?
O42 P4 C12 P3 . . . . 81.3(2) ?
O2 C12 C22 N12 . . . . 51.3(4) ?
P3 C12 C22 N12 . . . . 167.7(3) ?
P4 C12 C22 N12 . . . . -69.0(4) ?
C12 C22 N12 C52 . . . . -77.4(5) ?
C12 C22 N12 C32 . . . . 105.1(5) ?
C52 N12 C32 C42 . . . . 0.2(5) ?
C22 N12 C32 C42 . . . . 178.0(4) ?
N12 C32 C42 N22 . . . . -0.6(5) ?
C52 N22 C42 C32 . . . . 0.9(5) ?
C42 N22 C52 N12 . . . . -0.8(5) ?
C32 N12 C52 N22 . . . . 0.4(5) ?
C22 N12 C52 N22 . . . . -177.5(4) ?
