data_X

_audit_creation_date                ?
_audit_creation_method          'PARSTCIF'
_audit_update_record                ?

_publ_contact_author
;
     Prof. Mario Nardelli
     Dipartimento di Chimica Generale ed Inorganica,
         Chimica Analitica, Chimica Fisica
     Università degli Studi di Parma
     Viale delle Scienze 78
     I-43100 Parma
     Italy
;
_publ_contact_letter
;
     Date

     Mr. Peter R. Strickland
     Managing Editor
     Acta Crystallographica
     IUCr Office
     5 Abbey Square
     Chester    CH1 2HU
     U. K.

     Re: Paper submitted to Acta Cryst.

     Dear Mr. Strickland,
                  Attached is a manuscript with the after-mentioned title
     and authors, submitted for publication in Acta Crystallographica C.
                  The requested hard copy material will be sent by
     ordinary mail.

                                   Yours Sincerely
                                   Mario Nardelli

;
_publ_contact_author_phone          '[01039]521 905 433'
_publ_contact_author_fax            '[01039]521 905 557'
_publ_contact_author_email          'nardelli@ipruniv.cce.unipr.it'
_publ_requested_journal             'Acta Cryst. C'
_publ_requested_coeditor_name              ?
loop_
    _publ_author_name
    _publ_author_address

     'Nardelli(*), Mario'
;    Dipartimento di Chimica Generale ed Inorganica, 
         Chimica Analitica, Chimica Fisica
     Università degli Studi di Parma
     Centro di Studio per la Strutturistica Diffrattometrica del CNR
     Viale delle Scienze 78
     I-43100 Parma
     Italy
;

_publ_section_title
;
......
;
_publ_section_abstract
;
......
;

_publ_section_comment
;
......
;

_publ_section_experimental
;
......
;

_publ_section_exptl_prep
;
......
;

_publ_section_exptl_refinement
;
......
;

_publ_section_acknowledgements
;
......
;

_publ_section_references
;
......
Nardelli, M.(1983). Comput. Chem. 7, 95-98.
Nardelli, M.(1991). PARSTCIF. Program for Creating a CIF from the Output
   of PARST. University of Parma, Italy.
Nardelli, M.(1995). J. Appl. Cryst. 28, 659.
;

_publ_section_figure_captions
;
......
;

_publ_section_table_legends
;
......
;

#-------------------------- data section of block ---------------------------
data_Y

loop_
 _atom_type_symbol
 _atom_type_number_in_cell
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
#
# symbol number description   f'     f''        source
#
'P '     8  'Phosphorus  '  0.2955  0.4335 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Cl'     8  'Chlorine    '  0.3639  0.7018 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'O '    40  'Oxygen      '  0.0492  0.0322 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'N '     8  'Nitrogen    '  0.0311  0.0180 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'C '    72  'Carbon      '  0.0181  0.0091 'Int. Tab. C, 4.2.6.8, 6.1.1.4'
'H '   120  'Hydrogen    '  0.0000  0.0000 'Int. Tab. C, 4.2.6.8, 6.1.1.4'

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_type_symbol
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_group
#
#                     Table of coordinates
#                     --------------------
#
#label    x/a         y/b         z/c        Ueq        tmf typ calc sof dis

 P1       0.42232(6)  0.1541(2)   0.0551(2)  0.0337(5)  Uani P   .   .    .   
 Cl       0.56593(6)  0.1587(2)  -0.1026(2)  0.0435(5)  Uani Cl  .   .    .   
 O1       0.4591(2)   0.0986(5)  -0.0711(6)  0.0477(16) Uani O   .   .    .   
 O2       0.4169(2)   0.2756(4)   0.0197(7)  0.0485(18) Uani O   .   .    .   
 O3       0.4317(2)   0.1351(4)   0.2384(6)  0.0479(16) Uani O   .   .    .   
 O4       0.3732(1)   0.0923(4)  -0.0071(5)  0.0331(13) Uani O   .   .    .   
 O5       0.3343(2)  -0.0587(4)   0.2284(6)  0.0449(16) Uani O   .   .    .   
 N1       0.0879(2)   0.1002(5)   0.2071(7)  0.0329(17) Uani N   .   .    .   
 C1       0.2304(2)   0.1333(6)   0.2037(8)  0.0356(21) Uani C   .   .    .   
 C2       0.2600(2)   0.0446(6)   0.2479(8)  0.0360(22) Uani C   .   .    .   
 C3       0.3080(2)   0.0329(5)   0.1832(8)  0.0326(18) Uani C   .   .    .   
 C4       0.3261(2)   0.1110(6)   0.0695(8)  0.0349(20) Uani C   .   .    .   
 C5       0.2980(3)   0.2007(6)   0.0292(9)  0.0388(22) Uani C   .   .    .   
 C6       0.2498(3)   0.2127(7)   0.0961(9)  0.0421(22) Uani C   .   .    .   
 C7       0.1768(2)   0.1431(6)   0.2690(9)  0.0364(21) Uani C   .   .    .   
 C8       0.1410(2)   0.0820(7)   0.1523(10) 0.0383(22) Uani C   .   .    .   
 C9       0.0500(3)   0.0463(8)   0.0940(11) 0.0487(28) Uani C   .   .    .   
 H1O      0.4942(29)  0.1176(67) -0.0665(88) 0.053(23)  Uiso H   .   .    .   
 H2O      0.4218(24)  0.2964(59) -0.0817(87) 0.033(19)  Uiso H   .   .    .   
 H5O      0.3639(31) -0.0639(68)  0.1878(96) 0.059(25)  Uiso H   .   .    .   
 H1N1     0.0800(24)  0.1775(57)  0.1910(84) 0.037(18)  Uiso H   .   .    .   
 H1N2     0.0794(32)  0.0656(80)  0.317(12)  0.085(31)  Uiso H   .   .    .   
 H2       0.2514(23) -0.0129(50)  0.3037(72) 0.024(16)  Uiso H   .   .    .   
 H5       0.3062(26)  0.2549(63) -0.0480(84) 0.046(20)  Uiso H   .   .    .   
 H6       0.2322(22)  0.2777(51)  0.0749(68) 0.022(15)  Uiso H   .   .    .   
 H7A      0.1684(32)  0.2180(80)  0.273(12)  0.091(33)  Uiso H   .   .    .   
 H7B      0.1744(24)  0.1103(54)  0.3735(86) 0.038(18)  Uiso H   .   .    .   
 H8A      0.1489(27)  0.0181(57)  0.1715(84) 0.036(20)  Uiso H   .   .    .   
 H8B      0.1461(31)  0.1204(67)  0.034(11)  0.079(28)  Uiso H   .   .    .   
 H9A      0.0576(29) -0.0235(66)  0.0949(88) 0.045(22)  Uiso H   .   .    .   
 H9B      0.0154(33)  0.0751(73)  0.1352(98) 0.065(25)  Uiso H   .   .    .   
 H9C      0.0572(29)  0.0807(70) -0.022(10)  0.061(23)  Uiso H   .   .    .   
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1     O1     1.546(5)  .  yes
P1     O2     1.518(5)  .  yes
P1     O3     1.474(5)  .  yes
P1     O4     1.586(4)  .  yes
O1     H1O    0.96(7)  .   no
O2     H2O    0.84(6)  .   no
O4     C4     1.406(7)  .  yes
O5     C3     1.366(8)  .  yes
O5     H5O    0.85(8)  .   no
N1     C8     1.491(8)  .  yes
N1     C9     1.49(1)  .  yes
N1     H1N1   0.98(7)  .   no
N1     H1N2   0.98(9)  .   no
C1     C2     1.38(1)  .  yes
C1     C6     1.38(1)  .  yes
C1     C7     1.520(9)  .  yes
C2     C3     1.381(9)  .  yes
C2     H2     0.86(6)  .   no
C3     C4     1.391(9)  .  yes
C4     C5     1.36(1)  .  yes
C5     C6     1.39(1)  .  yes
C5     H5     0.92(7)  .   no
C6     H6     0.94(6)  .   no
C7     C8     1.52(1)  .  yes
C7     H7A    0.94(9)  .   no
C7     H7B    0.91(6)  .   no
C8     H8A    0.82(7)  .   no
C8     H8B    1.05(8)  .   no
C9     H9A    0.88(8)  .   no
C9     H9B    1.04(8)  .   no
C9     H9C    1.02(8)  .   no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3     P1     O4     111.3(3)  .  .  yes
O2     P1     O4     109.3(3)  .  .  yes
O2     P1     O3     110.3(3)  .  .  yes
O1     P1     O4      96.7(3)  .  .  yes
O1     P1     O3     116.4(3)  .  .  yes
O1     P1     O2     111.9(3)  .  .  yes
P1     O1     H1O    119(4)  .  .   no
P1     O2     H2O    117(5)  .  .   no
P1     O4     C4     121.7(3)  .  .  yes
C3     O5     H5O    116(6)  .  .   no
H1N1   N1     H1N2   119(7)  .  .   no
C9     N1     H1N2   100(5)  .  .   no
C9     N1     H1N1   102(4)  .  .   no
C8     N1     H1N2   114(5)  .  .   no
C8     N1     H1N1   108(4)  .  .   no
C8     N1     C9     113.7(5)  .  .  yes
C6     C1     C7     120.0(6)  .  .  yes
C2     C1     C7     120.7(6)  .  .  yes
C2     C1     C6     119.3(6)  .  .  yes
C1     C2     H2     128(4)  .  .   no
C1     C2     C3     121.0(6)  .  .  yes
C3     C2     H2     110(4)  .  .   no
O5     C3     C2     117.6(6)  .  .  yes
C2     C3     C4     119.0(6)  .  .  yes
O5     C3     C4     123.4(6)  .  .  yes
O4     C4     C3     118.1(5)  .  .  yes
C3     C4     C5     120.6(6)  .  .  yes
O4     C4     C5     121.3(6)  .  .  yes
C4     C5     H5     127(5)  .  .   no
C4     C5     C6     120.2(6)  .  .  yes
C6     C5     H5     113(4)  .  .   no
C1     C6     C5     119.9(6)  .  .  yes
C5     C6     H6     119(4)  .  .   no
C1     C6     H6     121(4)  .  .   no
C1     C7     H7B    109(4)  .  .   no
C1     C7     H7A    108(5)  .  .   no
C1     C7     C8     110.4(5)  .  .  yes
H7A    C7     H7B    112(7)  .  .   no
C8     C7     H7B    106(4)  .  .   no
C8     C7     H7A    111(6)  .  .   no
N1     C8     C7     110.3(5)  .  .  yes
C7     C8     H8B    103(5)  .  .   no
C7     C8     H8A    101(5)  .  .   no
N1     C8     H8B    108(5)  .  .   no
N1     C8     H8A    109(5)  .  .   no
H8A    C8     H8B    124(7)  .  .   no
N1     C9     H9C    103(5)  .  .   no
N1     C9     H9B    105(5)  .  .   no
N1     C9     H9A    106(5)  .  .   no
H9B    C9     H9C    108(6)  .  .   no
H9A    C9     H9C    111(7)  .  .   no
H9A    C9     H9B    122(7)  .  .   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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3     P1     O4     C4        57.2(5)  .  .  .   no
O2     P1     O4     C4       -65.0(5)  .  .  .   no
O1     P1     O4     C4       179.0(4)  .  .  .   no
O1     P1     O2     H2O         27(5)  .  .  .   no
O2     P1     O1     H1O         67(5)  .  .  .   no
O3     P1     O1     H1O        -60(5)  .  .  .   no
O4     P1     O1     H1O       -178(5)  .  .  .   no
O3     P1     O2     H2O        159(5)  .  .  .   no
O4     P1     O2     H2O        -78(5)  .  .  .   no
P1     O4     C4     C5        79.5(7)  .  .  .   no
P1     O4     C4     C3      -103.0(6)  .  .  .   no
H5O    O5     C3     C2        -178(6)  .  .  .   no
H5O    O5     C3     C4           4(6)  .  .  .   no
C8     N1     C9     H9A         58(5)  .  .  .   no
C8     N1     C9     H9B       -171(5)  .  .  .   no
C8     N1     C9     H9C        -58(5)  .  .  .   no
H1N2   N1     C8     C7         -68(6)  .  .  .   no
H1N1   N1     C8     C7          65(4)  .  .  .   no
C9     N1     C8     C7       177.6(6)  .  .  .   no
C9     N1     C8     H8B         65(5)  .  .  .   no
C9     N1     C8     H8A        -71(5)  .  .  .   no
H1N1   N1     C8     H8B        -46(6)  .  .  .   no
H1N1   N1     C8     H8A        176(7)  .  .  .   no
H1N2   N1     C8     H8B        179(8)  .  .  .   no
H1N2   N1     C8     H8A         42(8)  .  .  .   no
H1N1   N1     C9     H9C         57(6)  .  .  .   no
H1N1   N1     C9     H9B        -55(6)  .  .  .   no
H1N1   N1     C9     H9A        174(7)  .  .  .   no
H1N2   N1     C9     H9C        179(7)  .  .  .   no
H1N2   N1     C9     H9B         67(7)  .  .  .   no
H1N2   N1     C9     H9A        -63(8)  .  .  .   no
C6     C1     C7     C8        92.7(8)  .  .  .   no
C2     C1     C7     C8       -86.0(8)  .  .  .   no
C6     C1     C7     H7A        -27(6)  .  .  .   no
C2     C1     C7     H7A        153(6)  .  .  .   no
C6     C1     C7     H7B       -150(4)  .  .  .   no
C2     C1     C7     H7B         31(5)  .  .  .   no
C2     C1     C6     H6        -171(4)  .  .  .   no
C7     C1     C6     C5      -176.7(6)  .  .  .   no
C2     C1     C6     C5           2(1)  .  .  .   no
C6     C1     C2     H2        -172(5)  .  .  .   no
C6     C1     C2     C3          -1(1)  .  .  .   no
C7     C1     C2     H2           6(5)  .  .  .   no
C7     C1     C2     C3       177.2(6)  .  .  .   no
C7     C1     C6     H6           9(4)  .  .  .   no
C1     C2     C3     O5      -177.9(6)  .  .  .   no
C1     C2     C3     C4           0(1)  .  .  .   no
H2     C2     C3     O5          -4(4)  .  .  .   no
H2     C2     C3     C4         171(4)  .  .  .   no
O5     C3     C4     O4         2.3(9)  .  .  .   no
C2     C3     C4     O4      -174.2(6)  .  .  .   no
C2     C3     C4     C5           3(1)  .  .  .   no
O5     C3     C4     C5       179.9(6)  .  .  .   no
C3     C4     C5     C6          -2(1)  .  .  .   no
O4     C4     C5     C6       174.7(6)  .  .  .   no
C3     C4     C5     H5        -176(6)  .  .  .   no
O4     C4     C5     H5           0(6)  .  .  .   no
C4     C5     C6     C1           0(1)  .  .  .   no
C4     C5     C6     H6         175(4)  .  .  .   no
H5     C5     C6     C1         175(5)  .  .  .   no
H5     C5     C6     H6          -9(6)  .  .  .   no
C1     C7     C8     N1      -174.7(5)  .  .  .   no
C1     C7     C8     H8A         69(5)  .  .  .   no
C1     C7     C8     H8B        -58(5)  .  .  .   no
H7A    C7     C8     N1         -54(6)  .  .  .   no
H7B    C7     C8     N1          67(4)  .  .  .   no
H7A    C7     C8     H8B         60(8)  .  .  .   no
H7A    C7     C8     H8A       -170(8)  .  .  .   no
H7B    C7     C8     H8B       -177(6)  .  .  .   no
H7B    C7     C8     H8A        -48(7)  .  .  .   no

_chemical_name_systematic
;
.....
;
_chemical_formula_analytical                    ?
_chemical_formula_moiety                        ?
_chemical_formula_structural                    ?
_chemical_formula_sum          'C9H15N1O5P1Cl1'                                         
_chemical_formula_weight                     283.65
_chemical_melting_point                         ?

_computing_data_collection                      ?
_computing_cell_refinement                      ?
_computing_data_reduction                       ?
_computing_structure_solution                   ?
_computing_structure_refinement                 ?
_computing_molecular_graphics                   ?
_computing_publication_material
;
 PARST (Nardelli, 1983, 1995); PARSTCIF (Nardelli, 1991)
;
_cell_length_a                                26.60(1)
_cell_length_b                                12.219(2)
_cell_length_c                                 7.822(2)
_cell_angle_alpha                             90.00(0)
_cell_angle_beta                              90.00(0)
_cell_angle_gamma                             90.00(0)
_cell_volume                                2542.(1)
_cell_formula_units_Z                          8.00
_cell_measurement_temperature                   ?
_cell_measurement_radiation                     ?
_cell_measurement_wavelength                    ?
_cell_measurement_reflns_used                   ?
_cell_measurement_theta_min                     ?
_cell_measurement_theta_max                     ?

_symmetry_cell_setting                          ?
_symmetry_space_group_name_H-M               ' P             '
_symmetry_Int_Tables_number                     ?

_chemical_compound_source
;
......
;
_exptl_crystal_description
;
......
;
_exptl_crystal_colour                           ?
_exptl_crystal_size_max                         ?
_exptl_crystal_size_mid                         ?
_exptl_crystal_size_min                         ?
_exptl_crystal_density_diffrn                 1.4821
_exptl_crystal_density_meas                     ?
_exptl_crystal_density_method                   ?
_exptl_crystal_F_000                          1184.0

_exptl_absorpt_coefficient_mu                3.9749
_exptl_absorpt_correction_type                  ?
_exptl_absorpt_correction_T_min                 ?
_exptl_absorpt_correction_T_max                 ?

_diffrn_special_details
;
.......
;
_diffrn_ambient_temperature                     ?
_diffrn_radiation_wavelength                 1.54178
_diffrn_radiation_type                          ?
_diffrn_radiation_source                        ?
_diffrn_radiation_monochromator                 ?
_diffrn_radiation_detector                      ?
_diffrn_measurement_device                      ?
_diffrn_measurement_method                      ?

_diffrn_standards_number                        ?
_diffrn_standards_interval_count                ?
_diffrn_standards_interval_time                 ?
_diffrn_standards_decay_%                       ?

loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
            ?  ?  ?
loop_
    _diffrn_attenuator_code
    _diffrn_attenuator_scale
            ?   ?

_reflns_number_total                            ?
_reflns_number_observed                         ?
_reflns_observed_criterion                      ?
_diffrn_reflns_av_R_equivalents                 ?
_diffrn_reflns_av_sigmaI/netI                   ?
_diffrn_reflns_limit_h_min                      ?
_diffrn_reflns_limit_h_max                      ?
_diffrn_reflns_limit_k_min                      ?
_diffrn_reflns_limit_k_max                      ?
_diffrn_reflns_limit_l_min                      ?
_diffrn_reflns_limit_l_max                      ?
_diffrn_reflns_number                           ?
_diffrn_reflns_theta_min                        ?
_diffrn_reflns_theta_max                        ?
_reflns_d_resolution_high                       ?
_reflns_d_resolution_low                        ?

_diffrn_reflns_reduction_process
;
......
;
_refine_special_details
;
......
;
_atom_sites_solution_primary                    ?
_atom_sites_solution_secondary                  ?
_atom_sites_solution_hydrogens                  ?
_refine_ls_structure_factor_coef                ?
_refine_ls_matrix_type                          ?
_refine_ls_weighting_scheme                     ?
_refine_ls_hydrogen_treatment                   ?
_refine_ls_extinction_method                    ?
_refine_ls_extinction_expression                ?
_refine_ls_extinction_coef                      ?

_refine_ls_number_reflns                        ?
_refine_ls_number_parameters                    ?
_refine_ls_number_restraints                    ?
_refine_ls_number_constraints                   ?
_refine_ls_R_factor_all                         ?
_refine_ls_R_factor_obs                         ?
_refine_ls_wR_factor_all                        ?
_refine_ls_wR_factor_obs                        ?
_refine_ls_goodness_of_fit_all                  ?
_refine_ls_goodness_of_fit_obs                  ?
_refine_ls_restrained_S_all                     ?
_refine_ls_restrained_S_obs                     ?
_refine_ls_shift/esd_max                        ?
_refine_ls_shift/esd_mean                       ?
_refine_diff_density_max                        ?
_refine_diff_density_min                        ?
_refine_diff_density_rms                        ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
#
#   This is the complete list of first-neighbour intramolecular distances
#   less than 3.0 Angstrom.
#
#     lab1    lab2        distance

      P1        C4        2.615(6)
      Cl        O1        2.945(5)
      O1        O2        2.538(7)
      O1        O3        2.567(7)
      O1        H2O       2.614(71)
      O2        O4        2.532(7)
      O2        H1O       2.901(79)
      O3        O4        2.528(6)
      O3        H1O       2.914(72)
      O4        O5        2.806(7)
      O4        H2O       2.869(70)
      O4        H5        2.686(73)
      N1        H7A       2.632(90)
      N1        H7B       2.645(65)
      C1        C4        2.768(9)
      C1        H8A       2.597(71)
      C1        H8B       2.609(85)
      C2        C5        2.755(10)
      C2        C7        2.525(9)
      C2        H7B       2.606(66)
      C3        C6        2.772(10)
      C4        H5O       2.535(82)
      C6        C7        2.515(10)
      C6        H7A       2.571(87)
      C7        H1N1      2.677(64)
      C7        H1N2      2.783(86)
      C7        H2        2.765(62)
      C7        H6        2.680(58)
      C8        H9A       2.604(78)
      C8        H9C       2.612(79)
      C9        H8A       2.721(72)
      C9        H8B       2.753(84)
      H1O       H2O       2.916(105)
      H1N1      H8A       2.678(97)
      H1N1      H9A       2.636(106)
      H1N2      H7B       2.625(107)
      H1N2      H8B       2.913(124)
      H1N2      H9C       2.719(123)
      H2        H7B       2.600(89)
      H2        H8A       2.940(93)
      H7A       H8A       2.622(119)
      H7B       H8B       2.761(110)
      H8A       H9A       2.553(105)
      H8A       H9C       2.971(105)
      H8B       H9A       2.977(114)
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'                               
'-x,-y,-z'                            
'-x+1/2,-y,z+1/2'                     
'x+1/2,y,-z+1/2'                      
'x+1/2,-y+1/2,-z'                     
'-x+1/2,y+1/2,z'                      
'-x,y+1/2,-z+1/2'                     
'x,-y+1/2,z+1/2'                      

loop_
_publ_manuscript_incl_extra_item
  '_geom_bond_atom_site_label_D'
  '_geom_bond_atom_site_label_H'
  '_geom_contact_atom_site_label_A'
  '_geom_bond_distance_DH'
  '_geom_contact_distance_HA'
  '_geom_contact_distance_DA'
  '_geom_angle_DHA'
  '_geom_contact_site_symmetry_A'

loop_
_geom_bond_atom_site_label_D
_geom_bond_atom_site_label_H
_geom_contact_atom_site_label_A
_geom_bond_distance_DH
_geom_contact_distance_HA
_geom_contact_distance_DA
_geom_angle_DHA
_geom_contact_site_symmetry_A
#
#     B-H...A          D-H      H...A    D...A   D-H...A   site_symmetry_A
#
 O5     H5O    O4     0.85(8)  2.45(8)  2.806(7)  106(6)      1_555
 O2     H2O    O3     0.84(7)  1.66(7)  2.487(7)  167(7)      8_554
 N1     H1N2   O1     0.98(9)  2.42(9)  3.237(8)  141(7)      3_555
 N1     H1N2   O4     0.98(9)  2.69(9)  3.406(7)  130(7)      3_555
#   x,y,z                                
#   x,-y+1/2,+z-1/2                      
#  -x+1/2,-y,+z+1/2                      
#  -x+1/2,-y,+z+1/2                      
