#------------------------------------------------------------------------------
#$Date: 2016-05-30 12:31:06 +0300 (Mon, 30 May 2016) $
#$Revision: 183154 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/86/2208661.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_2208661
loop_
_publ_author_name
'Matthew D. Zimmerman'
'Maksymilian Chruszcz'
'Marcin Cymborowski'
'Heping Zheng'
'Wladek Minor'
_publ_section_title
;
 Disodium 4-nitrophenylphosphate hexahydrate
;
_journal_coeditor_code           LH2015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_page_last               m886
_journal_paper_doi               10.1107/S160053680600941X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2Na +, C6 H4 N O6 P 2-, 6H2 O'
_chemical_formula_moiety         '2Na +, C6 H4 N O6 P 2-, 6H2 O'
_chemical_formula_sum            'C6 H16 N Na2 O12 P'
_chemical_formula_weight         371.15
_chemical_name_common
'4-nitrophenyl phosphate disodium hexahydrate'
_chemical_name_systematic
'disodium 4-nitrophenyl phosphate hexahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 103.7080(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   19.0070(10)
_cell_length_b                   11.9820(10)
_cell_length_c                   13.4920(10)
_cell_measurement_reflns_used    130337
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      2.03
_cell_volume                     2985.2(4)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics    HKL-2000
_computing_publication_material
;
HKL-2000 and
Ortep-3 or ORTEPIII? (Burnett & Johnson, 1996; Farrugia, 1997)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and HKL-2000
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1990) and HKL-2000
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'oscillation camera'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans with χ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            130337
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al.,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         18300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+0.9368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                12628
_reflns_number_observed          18300
_reflns_number_total             18300
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C C1A 0.19322(6) 0.29027(10) 0.05279(8) 0.01287(17) Uani d . 1
C C2A 0.15026(7) 0.38547(11) 0.04731(10) 0.0190(2) Uani d . 1
C C3A 0.07680(7) 0.37393(13) 0.04057(11) 0.0235(3) Uani d . 1
C C4A 0.04761(6) 0.26779(13) 0.03916(9) 0.0211(2) Uani d . 1
C C5A 0.08994(7) 0.17241(13) 0.04530(10) 0.0210(2) Uani d . 1
C C6A 0.16357(6) 0.18380(11) 0.05227(10) 0.0170(2) Uani d . 1
H H2A 0.1708 0.4560 0.0482 0.023 Uiso calc R 1
H H3A 0.0474 0.4366 0.0370 0.028 Uiso calc R 1
H H5A 0.0692 0.1020 0.0448 0.025 Uiso calc R 1
H H6A 0.1929 0.1210 0.0565 0.020 Uiso calc R 1
N N1A -0.02968(6) 0.25551(14) 0.03117(9) 0.0300(3) Uani d . 1
O O1A -0.06652(6) 0.34077(15) 0.02832(11) 0.0435(4) Uani d . 1
O O2A -0.05508(6) 0.16162(14) 0.02794(10) 0.0414(3) Uani d . 1
O O3A 0.26472(4) 0.30728(7) 0.05639(6) 0.01313(14) Uani d . 1
O O4A 0.31237(5) 0.24159(8) 0.23665(7) 0.01741(16) Uani d . 1
O O5A 0.33152(6) 0.11985(8) 0.09134(8) 0.0234(2) Uani d . 1
O O6A 0.39585(5) 0.30297(9) 0.12593(8) 0.02070(18) Uani d . 1
P P1A 0.329447(14) 0.23578(2) 0.13282(2) 0.00969(5) Uani d . 1
C C1B 0.18605(6) 0.67907(10) 0.26187(8) 0.01274(17) Uani d . 1
C C2B 0.13873(6) 0.58835(11) 0.25296(10) 0.0181(2) Uani d . 1
C C3B 0.06490(7) 0.60615(13) 0.23523(10) 0.0215(2) Uani d . 1
C C4B 0.03934(6) 0.71536(13) 0.22592(9) 0.0192(2) Uani d . 1
C C5B 0.08547(6) 0.80624(12) 0.23242(10) 0.0188(2) Uani d . 1
C C6B 0.15972(6) 0.78818(11) 0.25028(9) 0.01569(19) Uani d . 1
H H2B 0.1569 0.5160 0.2589 0.022 Uiso calc R 1
H H3B 0.0330 0.5464 0.2296 0.026 Uiso calc R 1
H H5B 0.0670 0.8784 0.2249 0.023 Uiso calc R 1
H H6B 0.1914 0.8481 0.2544 0.019 Uiso calc R 1
N N1B -0.03801(6) 0.73407(13) 0.21236(9) 0.0258(3) Uani d . 1
O O1B -0.07762(6) 0.65219(13) 0.20842(10) 0.0387(3) Uani d . 1
O O2B -0.06095(6) 0.83027(13) 0.20623(10) 0.0358(3) Uani d . 1
O O3B 0.25788(4) 0.65261(7) 0.28403(6) 0.01297(14) Uani d . 1
O O4B 0.29405(5) 0.78123(7) 0.15600(6) 0.01421(14) Uani d . 1
O O5B 0.33994(4) 0.81994(7) 0.34552(6) 0.01443(14) Uani d . 1
O O6B 0.38397(4) 0.65078(7) 0.26804(6) 0.01228(13) Uani d . 1
P P1B 0.322548(14) 0.73384(2) 0.26144(2) 0.00925(5) Uani d . 1
Na Na1 0.29464(3) 0.48664(4) 0.44703(4) 0.01394(9) Uani d . 1
Na Na2 0.51471(3) 0.40663(4) 0.40373(4) 0.01340(9) Uani d . 1
Na Na3 0.51408(3) 0.57006(4) 0.11354(4) 0.01267(9) Uani d . 1
Na Na4 0.30064(3) 0.53226(4) -0.06972(4) 0.01413(9) Uani d . 1
O O1 0.20578(5) 0.57461(8) 0.51682(8) 0.01893(17) Uani d . 1
O O2 0.36646(4) 0.65104(7) 0.51346(6) 0.01394(14) Uani d . 1
O O3 0.22402(5) 0.35495(8) 0.33849(7) 0.01851(16) Uani d . 1
O O4 0.38332(5) 0.43577(7) 0.34799(7) 0.01491(14) Uani d . 1
O O5 0.50940(5) 0.60564(7) 0.43163(7) 0.01513(15) Uani d . 1
O O6 0.50056(4) 0.24172(7) 0.30246(6) 0.01311(14) Uani d . 1
O O7 0.58037(5) 0.48262(7) 0.27361(6) 0.01501(15) Uani d . 1
O O8 0.52005(4) 0.37972(7) 0.06021(6) 0.01346(14) Uani d . 1
O O9 0.38661(5) 0.53121(7) 0.09331(6) 0.01479(15) Uani d . 1
O O10 0.62734(5) 0.62573(7) 0.09025(6) 0.01458(14) Uani d . 1
O O11 0.22406(5) 0.63315(8) 0.00527(8) 0.01916(17) Uani d . 1
O O12 0.22035(5) 0.44613(9) 0.78968(9) 0.0246(2) Uani d . 1
H H1OA 0.2300 0.6205 0.5629 0.030 Uiso calc R 1
H H2OA 0.1629 0.6030 0.4934 0.030 Uiso calc R 1
H H1OB 0.3474 0.7157 0.5072 0.030 Uiso calc R 1
H H2OB 0.3571 0.6210 0.5662 0.030 Uiso calc R 1
H H1OC 0.1863 0.3338 0.3568 0.030 Uiso calc R 1
H H2OC 0.2300 0.3109 0.2916 0.030 Uiso calc R 1
H H1OD 0.3771 0.4967 0.3143 0.030 Uiso calc R 1
H H2OD 0.3673 0.3833 0.3062 0.030 Uiso calc R 1
H H1OE 0.5536 0.6254 0.4486 0.030 Uiso calc R 1
H H2OE 0.4872 0.6524 0.3876 0.030 Uiso calc R 1
H H1OF 0.4993 0.1754 0.3245 0.030 Uiso calc R 1
H H2OF 0.4775 0.2419 0.2400 0.030 Uiso calc R 1
H H1OG 0.6253 0.4981 0.2864 0.030 Uiso calc R 1
H H2OG 0.5748 0.4187 0.2454 0.030 Uiso calc R 1
H H1OH 0.5411 0.3166 0.0706 0.030 Uiso calc R 1
H H2OH 0.4755 0.3695 0.0588 0.030 Uiso calc R 1
H H1OI 0.3659 0.5621 0.1357 0.030 Uiso calc R 1
H H2OI 0.3838 0.4608 0.1010 0.030 Uiso calc R 1
H H1OJ 0.6411 0.6852 0.0655 0.030 Uiso calc R 1
H H2OJ 0.6472 0.6252 0.1539 0.030 Uiso calc R 1
H H1OK 0.2422 0.6940 0.0328 0.030 Uiso calc R 1
H H2OK 0.1820 0.6269 0.0165 0.030 Uiso calc R 1
H H1OL 0.2112 0.4664 0.7273 0.030 Uiso calc R 1
H H2OL 0.1856 0.4042 0.7967 0.030 Uiso calc 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'
Na Na 0.0362 0.0249 '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'
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
C1A C2A H2A . . 120.3
C1A C6A H6A . . 120.3
C1A O3A P1A . . 122.36(7)
C2A C3A C4A . . 119.13(12)
C2A C3A H3A . . 120.4
C3A C2A C1A . . 119.37(12)
C3A C2A H2A . . 120.3
C3A C4A C5A . . 122.01(11)
C3A C4A N1A . . 119.20(13)
C4A C3A H3A . . 120.4
C4A C5A H5A . . 120.5
C5A C4A N1A . . 118.80(14)
C5A C6A C1A . . 119.38(12)
C5A C6A H6A . . 120.3
C6A C1A C2A . . 121.16(11)
C6A C5A C4A . . 118.95(13)
C6A C5A H5A . . 120.5
O1A N1A C4A . . 118.31(15)
O2A N1A C4A . . 118.66(15)
O2A N1A O1A . . 123.03(13)
O3A C1A C2A . . 116.47(11)
O3A C1A C6A . . 122.36(10)
O4A P1A O3A . . 105.29(5)
O4A P1A O6A . . 113.35(6)
O5A P1A O3A . . 109.25(5)
O5A P1A O4A . . 114.71(6)
O5A P1A O6A . . 111.84(6)
O5A Na1 O3B 4_566 . 170.74(4)
O5A Na1 Na2 4_566 3_666 71.71(3)
O5A Na1 O1 4_566 . 90.77(4)
O5A Na1 O2 4_566 . 96.05(4)
O5A Na1 O3 4_566 . 99.80(4)
O5A Na1 O4 4_566 . 102.24(4)
O5A Na1 H2OB 4_566 . 78.48
O5A Na1 H1OD 4_566 . 119.23
O6A P1A O3A . . 101.21(5)
P1A O5A Na1 . 4_565 143.23(6)
C1B C2B H2B . . 120.0
C1B C6B H6B . . 120.4
C1B O3B P1B . . 124.93(7)
C1B O3B Na1 . . 111.80(6)
C2B C3B C4B . . 118.62(12)
C2B C3B H3B . . 120.7
C3B C2B C1B . . 120.05(12)
C3B C2B H2B . . 120.0
C3B C4B N1B . . 118.50(12)
C4B C3B H3B . . 120.7
C4B C5B C6B . . 119.26(12)
C4B C5B H5B . . 120.4
C5B C4B C3B . . 122.04(11)
C5B C4B N1B . . 119.43(13)
C5B C6B C1B . . 119.16(11)
C5B C6B H6B . . 120.4
C6B C1B C2B . . 120.84(10)
C6B C5B H5B . . 120.4
O1B N1B C4B . . 118.18(14)
O2B N1B C4B . . 119.01(13)
O2B N1B O1B . . 122.80(13)
O3B C1B C2B . . 115.36(10)
O3B C1B C6B . . 123.79(10)
O3B Na1 Na2 . 3_666 101.04(2)
O3B Na1 H2OB . . 92.28
O3B Na1 H1OD . . 62.278
O4B P1B O3B . . 106.22(5)
O4B P1B O5B . . 114.64(5)
O4B P1B O6B . . 113.63(5)
O5B P1B O3B . . 107.68(5)
O5B P1B O6B . . 112.00(5)
O5B Na4 Na3 4_575 3_665 76.01(3)
O5B Na4 O9 4_575 . 103.03(4)
O5B Na4 O10 4_575 3_665 106.66(4)
O5B Na4 O12 4_575 1_554 99.15(4)
O5B Na4 H2OI 4_575 . 119.08
O6B P1B O3B . . 101.43(5)
P1B O3B Na1 . . 118.94(4)
P1B O5B Na4 . 4_576 148.28(5)
Na1 Na2 Na3 3_666 2_645 116.626(16)
Na1 Na2 H2OG 3_666 . 82.774
Na1 O1 H1OA . . 104.93
Na1 O1 H2OA . . 136.43
Na1 O2 H1OB . . 120.66
Na1 O2 H2OB . . 75.97
Na1 O3 H1OC . . 114.65
Na1 O3 H2OC . . 136.32
Na1 O4 H1OD . . 92.95
Na1 O4 H2OD . . 111.03
Na2 Na1 H2OB 3_666 . 35.013
Na2 Na1 H1OD 3_666 . 73.080
Na2 Na2 Na1 3_666 3_666 72.962(17)
Na2 Na2 Na3 3_666 2_645 128.35(2)
Na2 Na2 H2OG 3_666 . 136.29
Na2 Na3 H2OG 2_655 . 139.426
Na2 Na3 H2OH 2_655 . 152.293
Na2 Na3 H2OJ 2_655 . 82.431
Na2 O2 Na1 3_666 . 108.95(4)
Na2 O2 H1OB 3_666 . 130.33
Na2 O2 H2OB 3_666 . 81.22
Na2 O4 Na1 . . 130.23(4)
Na2 O4 H1OD . . 106.64
Na2 O4 H2OD . . 106.00
Na2 O5 Na2 3_666 . 96.25(3)
Na2 O5 H1OE 3_666 . 99.33
Na2 O5 H1OE . . 103.93
Na2 O5 H2OE 3_666 . 121.29
Na2 O5 H2OE . . 124.87
Na2 O6 Na3 . 2_645 116.80(4)
Na2 O6 H1OF . . 125.64
Na2 O6 H2OF . . 121.78
Na2 O7 H1OG . . 124.68
Na2 O7 H2OG . . 87.54
Na3 Na2 H2OG 2_645 . 94.898
Na3 Na3 Na2 3_665 2_655 116.39(2)
Na3 Na3 Na4 3_665 3_665 70.472(17)
Na3 Na3 H2OG 3_665 . 102.66
Na3 Na3 H2OH 3_665 . 46.412
Na3 Na3 H2OJ 3_665 . 104.80
Na3 Na4 H2OI 3_665 . 69.590
Na3 O6 H2OF 2_645 . 112.31
Na3 O7 Na2 . . 121.57(4)
Na3 O7 H1OG . . 111.48
Na3 O7 H2OG . . 90.38
Na3 O8 Na3 3_665 . 91.95(3)
Na3 O8 H1OH 3_665 . 113.51
Na3 O8 H1OH . . 147.93
Na3 O8 H2OH 3_665 . 88.69
Na3 O8 H2OH . . 91.49
Na3 O9 H1OI . . 116.77
Na3 O9 H2OI . . 105.46
Na3 O10 Na4 . 3_665 111.06(4)
Na3 O10 H1OJ . . 131.72
Na3 O10 H2OJ . . 93.65
Na4 Na3 Na2 3_665 2_655 114.611(15)
Na4 Na3 H2OG 3_665 . 67.423
Na4 Na3 H2OH 3_665 . 82.457
Na4 Na3 H2OJ 3_665 . 39.422
Na4 O9 Na3 . . 123.14(4)
Na4 O9 H1OI . . 106.84
Na4 O9 H2OI . . 93.89
Na4 O10 H1OJ 3_665 . 112.29
Na4 O10 H2OJ 3_665 . 88.98
Na4 O11 H1OK . . 114.03
Na4 O11 H2OK . . 138.58
Na4 O12 H1OL 1_556 . 127.45
Na4 O12 H2OL 1_556 . 122.39
O1 Na1 O3B . . 86.01(3)
O1 Na1 Na2 . 3_666 108.08(3)
O1 Na1 O2 . . 83.36(3)
O1 Na1 O4 . . 166.06(4)
O1 Na1 H2OB . . 73.71
O1 Na1 H1OD . . 147.30
O2 Na1 O3B . . 74.97(3)
O2 Na1 Na2 . 3_666 34.93(2)
O2 Na1 O4 . . 90.22(3)
O2 Na1 H2OB . . 20.30
O2 Na1 H1OD . . 80.94
O2 Na2 Na1 3_666 3_666 36.12(2)
O2 Na2 Na2 3_666 3_666 97.79(3)
O2 Na2 Na3 3_666 2_645 80.70(3)
O2 Na2 O4 3_666 . 166.10(4)
O2 Na2 O5 3_666 3_666 85.11(3)
O2 Na2 O5 3_666 . 106.49(4)
O2 Na2 O6 3_666 . 89.66(3)
O2 Na2 O7 3_666 . 82.05(3)
O2 Na2 H2OG 3_666 . 81.48
O3 Na1 O3B . . 89.34(3)
O3 Na1 Na2 . 3_666 149.61(3)
O3 Na1 O1 . . 101.02(4)
O3 Na1 O2 . . 163.47(4)
O3 Na1 O4 . . 81.88(3)
O3 Na1 H2OB . . 174.34
O3 Na1 H1OD . . 87.21
O4 Na1 O3B . . 80.36(3)
O4 Na1 Na2 . 3_666 72.01(2)
O4 Na1 H2OB . . 103.73
O4 Na1 H1OD . . 18.76
O4 Na2 Na1 . 3_666 149.32(3)
O4 Na2 Na2 . 3_666 79.08(3)
O4 Na2 Na3 . 2_645 90.58(3)
O4 Na2 O7 . . 111.49(3)
O4 Na2 H2OG . . 110.23
O5 Na2 Na1 3_666 3_666 84.24(3)
O5 Na2 Na1 . 3_666 70.50(2)
O5 Na2 Na2 3_666 3_666 42.34(2)
O5 Na2 Na2 . 3_666 41.41(2)
O5 Na2 Na3 3_666 2_645 86.51(3)
O5 Na2 Na3 . 2_645 167.30(3)
O5 Na2 O4 3_666 . 83.56(3)
O5 Na2 O4 . . 80.25(3)
O5 Na2 O5 3_666 . 83.75(3)
O5 Na2 O6 3_666 . 117.67(4)
O5 Na2 O7 3_666 . 154.09(4)
O5 Na2 O7 . . 78.50(3)
O5 Na2 H2OG 3_666 . 166.10
O5 Na2 H2OG . . 96.51
O6 Na2 Na1 . 3_666 122.04(3)
O6 Na2 Na2 . 3_666 157.14(3)
O6 Na2 Na3 . 2_645 31.71(2)
O6 Na2 O4 . . 88.51(3)
O6 Na2 O5 . . 154.66(4)
O6 Na2 O7 . . 84.74(3)
O6 Na2 H2OG . . 66.09
O6 Na3 Na2 2_655 2_655 31.49(2)
O6 Na3 Na3 2_655 3_665 146.45(3)
O6 Na3 Na4 2_655 3_665 123.45(3)
O6 Na3 O7 2_655 . 92.47(3)
O6 Na3 O8 2_655 . 167.32(4)
O6 Na3 O9 2_655 . 89.60(3)
O6 Na3 H2OG 2_655 . 110.88
O6 Na3 H2OH 2_655 . 151.84
O6 Na3 H2OJ 2_655 . 84.08
O7 Na2 Na1 . 3_666 72.15(2)
O7 Na2 Na2 . 3_666 117.61(3)
O7 Na2 Na3 . 2_645 113.29(3)
O7 Na2 H2OG . . 18.69
O7 Na3 Na2 . 2_655 120.40(3)
O7 Na3 Na3 . 3_665 121.03(3)
O7 Na3 Na4 . 3_665 72.94(2)
O7 Na3 H2OG . . 19.03
O7 Na3 H2OH . . 84.59
O7 Na3 H2OJ . . 69.31
O8 Na3 Na2 3_665 2_655 71.85(3)
O8 Na3 Na2 . 2_655 159.89(3)
O8 Na3 Na3 3_665 3_665 44.54(2)
O8 Na3 Na3 . 3_665 43.50(2)
O8 Na3 Na4 3_665 3_665 88.57(3)
O8 Na3 Na4 . 3_665 63.14(2)
O8 Na3 O6 3_665 2_655 102.46(3)
O8 Na3 O7 3_665 . 160.74(4)
O8 Na3 O7 . . 78.93(3)
O8 Na3 O8 3_665 . 88.04(3)
O8 Na3 O9 3_665 . 84.53(3)
O8 Na3 O9 . . 84.30(3)
O8 Na3 H2OG 3_665 . 145.90
O8 Na3 H2OG . . 59.98
O8 Na3 H2OH 3_665 . 87.74
O8 Na3 H2OH . . 19.33
O8 Na3 H2OJ 3_665 . 99.89
O8 Na3 H2OJ . . 101.27
O9 Na3 Na2 . 2_655 93.83(3)
O9 Na3 Na3 . 3_665 82.22(3)
O9 Na3 Na4 . 3_665 146.94(3)
O9 Na3 O7 . . 107.94(3)
O9 Na3 H2OG . . 102.26
O9 Na3 H2OH . . 65.02
O9 Na3 H2OJ . . 172.94
O9 Na4 Na3 . 3_665 72.28(2)
O9 Na4 H2OI . . 19.05
O10 Na3 Na2 . 2_655 79.96(3)
O10 Na3 Na3 . 3_665 88.47(3)
O10 Na3 Na4 . 3_665 34.85(2)
O10 Na3 O6 . 2_655 91.86(3)
O10 Na3 O7 . . 86.75(3)
O10 Na3 O8 . 3_665 80.74(3)
O10 Na3 O8 . . 96.88(3)
O10 Na3 O9 . . 165.17(4)
O10 Na3 H2OG . . 91.00
O10 Na3 H2OH . . 115.84
O10 Na3 H2OJ . . 19.52
O10 Na4 Na3 3_665 3_665 34.09(2)
O10 Na4 O9 3_665 . 79.54(3)
O10 Na4 H2OI 3_665 . 66.34
O11 Na4 O5B . 4_575 97.26(4)
O11 Na4 Na3 . 3_665 156.67(3)
O11 Na4 O9 . . 87.95(4)
O11 Na4 O10 . 3_665 154.92(4)
O11 Na4 O12 . 1_554 103.07(4)
O11 Na4 H2OI . . 95.63
O12 Na4 Na3 1_554 3_665 100.07(3)
O12 Na4 O9 1_554 . 153.76(4)
O12 Na4 O10 1_554 3_665 80.81(4)
O12 Na4 H2OI 1_554 . 134.72
H1OA O1 H2OA . . 107.59
H1OB O2 H2OB . . 107.36
H2OB Na1 H1OD . . 98.343
H1OC O3 H2OC . . 107.45
H1OD O4 H2OD . . 107.29
H1OE O5 H2OE . . 107.41
H1OF O6 H2OF . . 107.33
H1OG O7 H2OG . . 107.50
H1OH O8 H2OH . . 107.53
H2OH Na3 H2OG . . 66.140
H1OI O9 H2OI . . 107.17
H1OJ O10 H2OJ . . 107.26
H2OJ Na3 H2OG . . 77.195
H2OJ Na3 H2OH . . 120.364
H1OK O11 H2OK . . 107.33
H1OL O12 H2OL . . 107.15
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1A C2A . 1.3946(16)
C1A C6A . 1.3940(17)
C2A C3A . 1.3844(18)
C2A H2A . 0.9300
C3A H3A . 0.9300
C4A C3A . 1.386(2)
C4A N1A . 1.4548(16)
C5A C4A . 1.389(2)
C5A H5A . 0.9300
C6A C5A . 1.3871(17)
C6A H6A . 0.9300
N1A O1A . 1.234(2)
N1A O2A . 1.221(2)
O3A C1A . 1.3636(13)
O5A Na1 4_565 2.2943(11)
P1A O3A . 1.6461(8)
P1A O4A . 1.5127(9)
P1A O5A . 1.5016(10)
P1A O6A . 1.5183(9)
C1B C2B . 1.3978(16)
C1B C6B . 1.3954(17)
C2B C3B . 1.3831(17)
C2B H2B . 0.9300
C3B H3B . 0.9300
C4B C3B . 1.391(2)
C4B C5B . 1.3877(19)
C4B N1B . 1.4552(16)
C5B H5B . 0.9300
C6B C5B . 1.3912(16)
C6B H6B . 0.9300
N1B O1B . 1.2301(19)
O2B N1B . 1.228(2)
O3B C1B . 1.3639(13)
O5B Na4 4_576 2.3253(10)
P1B O3B . 1.6519(8)
P1B O4B . 1.5082(9)
P1B O5B . 1.5109(9)
P1B O6B . 1.5206(8)
Na1 O5A 4_566 2.2942(11)
Na1 O3B . 2.9242(10)
Na1 Na2 3_666 3.9195(7)
Na1 O1 . 2.3673(10)
Na1 O2 . 2.4428(10)
Na1 O3 . 2.3461(10)
Na1 O4 . 2.4629(10)
Na1 H2OB . 2.3841
Na1 H1OD . 2.6475
Na2 Na1 3_666 3.9195(7)
Na2 Na2 3_666 3.5716(10)
Na2 Na3 2_645 4.0690(8)
Na2 O2 3_666 2.3729(10)
Na2 O4 . 2.4564(10)
Na2 O5 3_666 2.3767(10)
Na2 O5 . 2.4199(10)
Na2 O6 . 2.3810(10)
Na2 O7 . 2.5509(10)
Na2 H2OG . 2.6543
Na3 Na2 2_655 4.0690(8)
Na3 Na3 3_665 3.4226(10)
Na3 Na4 3_665 3.9041(7)
Na3 O6 2_655 2.3963(10)
Na3 O7 . 2.4617(10)
Na3 O8 3_665 2.3574(10)
Na3 O8 . 2.4022(10)
Na3 O9 . 2.4183(10)
Na3 O10 . 2.3449(10)
Na3 H2OG . 2.6100
Na3 H2OH . 2.5691
Na3 H2OJ . 2.5454
Na4 O5B 4_575 2.3253(10)
Na4 Na3 3_665 3.9041(7)
Na4 O9 . 2.4093(10)
Na4 O10 3_665 2.3904(10)
Na4 O11 . 2.3025(10)
Na4 O12 1_554 2.3707(11)
Na4 H2OI . 2.6101
O1 H1OA . 0.8748
O1 H2OA . 0.8703
O2 Na2 3_666 2.3729(10)
O2 H1OB . 0.8512
O2 H2OB . 0.8524
O3 H1OC . 0.8509
O3 H2OC . 0.8519
O4 H1OD . 0.8528
O4 H2OD . 0.8514
O5 Na2 3_666 2.3767(10)
O5 H1OE . 0.8510
O5 H2OE . 0.8521
O6 Na3 2_645 2.3963(10)
O6 H1OF . 0.8512
O6 H2OF . 0.8530
O7 H1OG . 0.8511
O7 H2OG . 0.8512
O8 Na3 3_665 2.3574(10)
O8 H1OH . 0.8514
O8 H2OH . 0.8507
O9 H1OI . 0.8520
O9 H2OI . 0.8537
O10 Na4 3_665 2.3905(10)
O10 H1OJ . 0.8528
O10 H2OJ . 0.8520
O11 H1OK . 0.8531
O11 H2OK . 0.8509
O12 Na4 1_556 2.3706(11)
O12 H1OL . 0.8535
O12 H2OL . 0.8525
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
O1 H1OA O4B 4_576 0.87 1.93 2.7985(13) 172
O1 H2OA O2A 2 0.87 2.12 2.9725(15) 166
O2 H1OB O5B . 0.85 2.49 2.9903(12) 119
O2 H2OB O4B 4_576 0.85 2.23 2.7396(12) 119
O3 H1OC O2B 2_545 0.85 2.33 3.0285(14) 139
O3 H2OC O4A . 0.85 2.06 2.7653(12) 140
O4 H1OD O6B . 0.85 1.96 2.7941(12) 164
O4 H2OD O4A . 0.85 2.09 2.9204(14) 163
O5 H1OE O5A 2_655 0.85 2.37 3.1163(14) 147
O5 H1OE O6A 2_655 0.85 2.63 3.1780(14) 123
O5 H2OE O6B . 0.85 2.23 2.8902(12) 135
O6 H2OF O6A . 0.85 2.04 2.8153(12) 150
O7 H1OG O5A 2_655 0.85 2.21 2.7170(13) 118
O7 H2OG O5B 2_645 0.85 2.54 3.1354(13) 127
O8 H1OH O5B 2_645 0.85 2.28 2.7582(12) 116
O8 H2OH O6A . 0.85 2.10 2.8631(12) 149
O9 H1OI O6B . 0.85 2.04 2.7693(12) 144
O9 H2OI O6A . 0.85 1.92 2.7689(14) 170
O10 H1OJ O6A 3_665 0.85 2.52 2.9701(13) 114
O10 H2OJ O4A 2_655 0.85 2.04 2.7252(12) 136
O11 H1OK O4B . 0.85 2.01 2.7878(13) 151
O11 H2OK O1A 3_565 0.85 2.17 2.9369(15) 150
O12 H2OL O1B 3_566 0.85 2.15 2.9633(16) 160
