 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'austinite'
_chemical_compound_source         'Tripi mine, Alì, Sicily, Italy'
_chemical_formula_analytical
;      
As0.98 Ca1.04 Cu0.09 H0.98 O4.98 P0.02 Zn0.86
; 
_chemical_formula_sum
 'As Ca H O5 Zn' 
_chemical_formula_weight          261.40

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 '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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
 
_cell_length_a                    7.4931(5)
_cell_length_b                    9.0256(6)
_cell_length_c                    5.9155(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      400.06(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     9011
_cell_measurement_theta_min       2.2565
_cell_measurement_theta_max       30.54
 
_exptl_crystal_description        'prismatic'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.340          
_exptl_crystal_F_000              496.0
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.120
_exptl_crystal_size_mid           0.095
_exptl_crystal_size_min           0.065
_exptl_absorpt_coefficient_mu     15.531
_shelx_estimated_absorpt_T_min    0.257
_shelx_estimated_absorpt_T_max    0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min   0.186
_exptl_absorpt_correction_T_max   0.364
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'micro-focus'
_diffrn_measurement_device_type   'Bruker D8 Venture'
_diffrn_reflns_number             9990
_diffrn_reflns_av_unetI/netI      0.0307
_diffrn_reflns_av_R_equivalents   0.0492
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.534
_diffrn_reflns_theta_max          30.542
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1232
_reflns_number_gt                 1210
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.664
_reflns_Friedel_fraction_max      1.000
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection      'Apex4 (Bruker AXS Inc., 2022)'
_computing_cell_refinement      'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_reduction       'Apex4 (Bruker AXS Inc., 2022)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+0.7514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.17(2)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1232
_refine_ls_number_parameters      77
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0243
_refine_ls_R_factor_gt            0.0236
_refine_ls_wR_factor_ref          0.0604
_refine_ls_wR_factor_gt           0.0602
_refine_ls_goodness_of_fit_ref    1.200
_refine_ls_restrained_S_all       1.206
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
As1 As 0.37763(5) 0.32282(4) 0.48323(7) 0.00454(12) Uani 1 1 d . . . . .
Zn1 Zn 0.76363(7) 0.50626(7) 0.75690(10) 0.00977(14) Uani 1 1 d . . . . .
Ca1 Ca 0.36855(11) 0.67173(9) 0.52309(15) 0.00727(16) Uani 1 1 d . . . . .
O1 O 0.5528(4) 0.4408(3) 0.5093(6) 0.0076(5) Uani 1 1 d . . . . .
O2 O 0.2091(5) 0.4369(4) 0.4117(6) 0.0102(6) Uani 1 1 d . . . . .
O3 O 0.6494(4) 0.7321(3) 0.7693(5) 0.0077(6) Uani 1 1 d . . . . .
O4 O 0.6030(4) 0.7093(3) 0.2408(5) 0.0085(5) Uani 1 1 d . . . . .
O5 O 0.8918(4) 0.5734(3) 0.4918(5) 0.0057(5) Uani 1 1 d D . . . .
H H 0.989(6) 0.527(6) 0.471(11) 0.009 Uiso 1 1 d D U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
As1 O4 1.681(3) 3_645 ?
As1 O2 1.684(3) . ?
As1 O3 1.689(3) 3_646 ?
As1 O1 1.697(3) . ?
As1 Ca1 3.1587(9) . ?
As1 Ca1 3.2885(10) 4_564 ?
Zn1 O5 1.936(3) . ?
Zn1 O5 1.951(3) 4_665 ?
Zn1 O1 2.085(3) 4_665 ?
Zn1 O4 2.189(3) 4_665 ?
Zn1 O3 2.212(3) . ?
Zn1 O1 2.234(3) . ?
Zn1 Zn1 2.9669(2) 4_665 ?
Zn1 Zn1 2.9670(2) 4_664 ?
Zn1 Ca1 3.4338(10) 3_646 ?
Zn1 Ca1 3.4363(10) 2_566 ?
Zn1 Ca1 3.5576(10) 4_665 ?
Zn1 Ca1 3.5926(10) . ?
Ca1 O5 2.309(3) 2_466 ?
Ca1 O4 2.447(3) . ?
Ca1 O1 2.502(3) . ?
Ca1 O2 2.521(4) . ?
Ca1 O3 2.538(3) 2_466 ?
Ca1 O2 2.566(3) 4_565 ?
Ca1 O3 2.616(3) . ?
Ca1 O4 2.657(3) 2_466 ?
O5 H 0.85(3) . ?
 
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
O4 As1 O2 103.85(16) 3_645 . ?
O4 As1 O3 113.46(14) 3_645 3_646 ?
O2 As1 O3 115.10(16) . 3_646 ?
O4 As1 O1 112.78(15) 3_645 . ?
O2 As1 O1 102.68(16) . . ?
O3 As1 O1 108.53(16) 3_646 . ?
O4 As1 Ca1 131.92(11) 3_645 . ?
O2 As1 Ca1 52.61(12) . . ?
O3 As1 Ca1 114.57(10) 3_646 . ?
O1 As1 Ca1 52.01(11) . . ?
O4 As1 Ca1 53.49(11) 3_645 4_564 ?
O2 As1 Ca1 50.37(12) . 4_564 ?
O3 As1 Ca1 131.10(11) 3_646 4_564 ?
O1 As1 Ca1 119.98(12) . 4_564 ?
Ca1 As1 Ca1 92.00(2) . 4_564 ?
O5 Zn1 O5 171.34(12) . 4_665 ?
O5 Zn1 O1 100.43(13) . 4_665 ?
O5 Zn1 O1 88.17(13) 4_665 4_665 ?
O5 Zn1 O4 90.95(12) . 4_665 ?
O5 Zn1 O4 88.62(12) 4_665 4_665 ?
O1 Zn1 O4 86.21(12) 4_665 4_665 ?
O5 Zn1 O3 86.01(12) . . ?
O5 Zn1 O3 94.87(12) 4_665 . ?
O1 Zn1 O3 91.16(12) 4_665 . ?
O4 Zn1 O3 175.57(12) 4_665 . ?
O5 Zn1 O1 84.41(12) . . ?
O5 Zn1 O1 86.99(12) 4_665 . ?
O1 Zn1 O1 175.15(14) 4_665 . ?
O4 Zn1 O1 93.38(12) 4_665 . ?
O3 Zn1 O1 89.54(12) . . ?
O5 Zn1 Zn1 148.59(9) . 4_665 ?
O5 Zn1 Zn1 40.06(9) 4_665 4_665 ?
O1 Zn1 Zn1 48.73(9) 4_665 4_665 ?
O4 Zn1 Zn1 92.34(9) 4_665 4_665 ?
O3 Zn1 Zn1 88.59(9) . 4_665 ?
O1 Zn1 Zn1 126.51(9) . 4_665 ?
O5 Zn1 Zn1 40.42(9) . 4_664 ?
O5 Zn1 Zn1 130.93(9) 4_665 4_664 ?
O1 Zn1 Zn1 140.16(10) 4_665 4_664 ?
O4 Zn1 Zn1 87.38(9) 4_665 4_664 ?
O3 Zn1 Zn1 92.38(9) . 4_664 ?
O1 Zn1 Zn1 44.57(8) . 4_664 ?
Zn1 Zn1 Zn1 170.98(4) 4_665 4_664 ?
O5 Zn1 Ca1 136.49(9) . 3_646 ?
O5 Zn1 Ca1 39.97(8) 4_665 3_646 ?
O1 Zn1 Ca1 96.91(9) 4_665 3_646 ?
O4 Zn1 Ca1 50.70(9) 4_665 3_646 ?
O3 Zn1 Ca1 133.32(8) . 3_646 ?
O1 Zn1 Ca1 79.16(8) . 3_646 ?
Zn1 Zn1 Ca1 64.46(2) 4_665 3_646 ?
Zn1 Zn1 Ca1 108.94(3) 4_664 3_646 ?
O5 Zn1 Ca1 39.77(8) . 2_566 ?
O5 Zn1 Ca1 142.35(9) 4_665 2_566 ?
O1 Zn1 Ca1 90.02(9) 4_665 2_566 ?
O4 Zn1 Ca1 128.78(9) 4_665 2_566 ?
O3 Zn1 Ca1 47.56(8) . 2_566 ?
O1 Zn1 Ca1 93.99(8) . 2_566 ?
Zn1 Zn1 Ca1 121.90(3) 4_665 2_566 ?
Zn1 Zn1 Ca1 64.37(2) 4_664 2_566 ?
Ca1 Zn1 Ca1 172.91(3) 3_646 2_566 ?
O5 Zn1 Ca1 96.63(9) . 4_665 ?
O5 Zn1 Ca1 88.90(9) 4_665 4_665 ?
O1 Zn1 Ca1 43.59(9) 4_665 4_665 ?
O4 Zn1 Ca1 42.64(9) 4_665 4_665 ?
O3 Zn1 Ca1 134.53(9) . 4_665 ?
O1 Zn1 Ca1 135.93(8) . 4_665 ?
Zn1 Zn1 Ca1 66.10(2) 4_665 4_665 ?
Zn1 Zn1 Ca1 118.51(3) 4_664 4_665 ?
Ca1 Zn1 Ca1 70.040(14) 3_646 4_665 ?
Ca1 Zn1 Ca1 114.709(19) 2_566 4_665 ?
O5 Zn1 Ca1 88.10(9) . . ?
O5 Zn1 Ca1 86.30(9) 4_665 . ?
O1 Zn1 Ca1 136.36(9) 4_665 . ?
O4 Zn1 Ca1 136.78(9) 4_665 . ?
O3 Zn1 Ca1 46.43(8) . . ?
O1 Zn1 Ca1 43.52(8) . . ?
Zn1 Zn1 Ca1 110.05(3) 4_665 . ?
Zn1 Zn1 Ca1 64.87(2) 4_664 . ?
Ca1 Zn1 Ca1 105.889(19) 3_646 . ?
Ca1 Zn1 Ca1 69.597(15) 2_566 . ?
Ca1 Zn1 Ca1 175.19(3) 4_665 . ?
O5 Ca1 O4 77.39(10) 2_466 . ?
O5 Ca1 O1 141.94(10) 2_466 . ?
O4 Ca1 O1 72.36(10) . . ?
O5 Ca1 O2 149.72(11) 2_466 . ?
O4 Ca1 O2 106.18(11) . . ?
O1 Ca1 O2 63.42(10) . . ?
O5 Ca1 O3 71.47(10) 2_466 2_466 ?
O4 Ca1 O3 87.26(11) . 2_466 ?
O1 Ca1 O3 128.30(10) . 2_466 ?
O2 Ca1 O3 78.61(10) . 2_466 ?
O5 Ca1 O2 115.60(11) 2_466 4_565 ?
O4 Ca1 O2 145.78(11) . 4_565 ?
O1 Ca1 O2 80.55(11) . 4_565 ?
O2 Ca1 O2 78.78(7) . 4_565 ?
O3 Ca1 O2 126.48(11) 2_466 4_565 ?
O5 Ca1 O3 75.70(10) 2_466 . ?
O4 Ca1 O3 76.92(10) . . ?
O1 Ca1 O3 75.39(10) . . ?
O2 Ca1 O3 134.58(10) . . ?
O3 Ca1 O3 145.95(5) 2_466 . ?
O2 Ca1 O3 76.30(10) 4_565 . ?
O5 Ca1 O4 70.98(10) 2_466 2_466 ?
O4 Ca1 O4 147.15(4) . 2_466 ?
O1 Ca1 O4 140.09(10) . 2_466 ?
O2 Ca1 O4 97.01(10) . 2_466 ?
O3 Ca1 O4 74.67(10) 2_466 2_466 ?
O2 Ca1 O4 60.91(10) 4_565 2_466 ?
O3 Ca1 O4 103.02(10) . 2_466 ?
O5 Ca1 As1 171.47(8) 2_466 . ?
O4 Ca1 As1 94.12(7) . . ?
O1 Ca1 As1 32.33(7) . . ?
O2 Ca1 As1 32.05(8) . . ?
O3 Ca1 As1 107.69(7) 2_466 . ?
O2 Ca1 As1 71.98(8) 4_565 . ?
O3 Ca1 As1 103.41(7) . . ?
O4 Ca1 As1 117.27(7) 2_466 . ?
O5 Ca1 As1 93.39(8) 2_466 4_565 ?
O4 Ca1 As1 164.87(8) . 4_565 ?
O1 Ca1 As1 110.43(8) . 4_565 ?
O2 Ca1 As1 87.87(8) . 4_565 ?
O3 Ca1 As1 101.30(8) 2_466 4_565 ?
O2 Ca1 As1 30.35(8) 4_565 4_565 ?
O3 Ca1 As1 89.27(7) . 4_565 ?
O4 Ca1 As1 30.57(7) 2_466 4_565 ?
As1 Ca1 As1 95.09(2) . 4_565 ?
O5 Ca1 Zn1 32.87(8) 2_466 3_656 ?
O4 Ca1 Zn1 110.11(7) . 3_656 ?
O1 Ca1 Zn1 154.72(8) . 3_656 ?
O2 Ca1 Zn1 134.55(8) . 3_656 ?
O3 Ca1 Zn1 76.76(7) 2_466 3_656 ?
O2 Ca1 Zn1 86.05(8) 4_565 3_656 ?
O3 Ca1 Zn1 80.67(7) . 3_656 ?
O4 Ca1 Zn1 39.61(6) 2_466 3_656 ?
As1 Ca1 Zn1 155.66(3) . 3_656 ?
As1 Ca1 Zn1 60.747(18) 4_565 3_656 ?
O5 Ca1 Zn1 32.45(8) 2_466 2_466 ?
O4 Ca1 Zn1 73.63(7) . 2_466 ?
O1 Ca1 Zn1 144.62(8) . 2_466 ?
O2 Ca1 Zn1 118.47(8) . 2_466 ?
O3 Ca1 Zn1 40.03(7) 2_466 2_466 ?
O2 Ca1 Zn1 134.68(8) 4_565 2_466 ?
O3 Ca1 Zn1 106.03(7) . 2_466 ?
O4 Ca1 Zn1 74.95(7) 2_466 2_466 ?
As1 Ca1 Zn1 144.31(3) . 2_466 ?
As1 Ca1 Zn1 104.95(2) 4_565 2_466 ?
Zn1 Ca1 Zn1 51.172(12) 3_656 2_466 ?
As1 O1 Zn1 126.07(19) . 4_664 ?
As1 O1 Zn1 140.58(19) . . ?
Zn1 O1 Zn1 86.70(11) 4_664 . ?
As1 O1 Ca1 95.66(13) . . ?
Zn1 O1 Ca1 101.32(12) 4_664 . ?
Zn1 O1 Ca1 98.54(12) . . ?
As1 O2 Ca1 95.33(15) . . ?
As1 O2 Ca1 99.28(15) . 4_564 ?
Ca1 O2 Ca1 131.52(14) . 4_564 ?
As1 O3 Zn1 121.44(17) 3_656 . ?
As1 O3 Ca1 120.15(14) 3_656 2_566 ?
Zn1 O3 Ca1 92.41(11) . 2_566 ?
As1 O3 Ca1 119.15(15) 3_656 . ?
Zn1 O3 Ca1 95.79(10) . . ?
Ca1 O3 Ca1 102.25(11) 2_566 . ?
As1 O4 Zn1 122.44(17) 3_655 4_664 ?
As1 O4 Ca1 133.16(16) 3_655 . ?
Zn1 O4 Ca1 100.07(12) 4_664 . ?
As1 O4 Ca1 95.95(14) 3_655 2_566 ?
Zn1 O4 Ca1 89.69(11) 4_664 2_566 ?
Ca1 O4 Ca1 103.59(11) . 2_566 ?
Zn1 O5 Zn1 99.52(13) . 4_664 ?
Zn1 O5 Ca1 107.78(13) . 2_566 ?
Zn1 O5 Ca1 107.16(13) 4_664 2_566 ?
Zn1 O5 H 113(4) . . ?
Zn1 O5 H 103(4) 4_664 . ?
Ca1 O5 H 123(4) 2_566 . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O4 As1 O1 Zn1 17.8(3) 3_645 . . 4_664 ?
O2 As1 O1 Zn1 -93.3(2) . . . 4_664 ?
O3 As1 O1 Zn1 144.4(2) 3_646 . . 4_664 ?
Ca1 As1 O1 Zn1 -108.4(2) . . . 4_664 ?
Ca1 As1 O1 Zn1 -42.0(2) 4_564 . . 4_664 ?
O4 As1 O1 Zn1 -122.9(3) 3_645 . . . ?
O2 As1 O1 Zn1 126.0(3) . . . . ?
O3 As1 O1 Zn1 3.7(3) 3_646 . . . ?
Ca1 As1 O1 Zn1 110.8(3) . . . . ?
Ca1 As1 O1 Zn1 177.3(2) 4_564 . . . ?
O4 As1 O1 Ca1 126.27(14) 3_645 . . . ?
O2 As1 O1 Ca1 15.13(18) . . . . ?
O3 As1 O1 Ca1 -107.14(13) 3_646 . . . ?
Ca1 As1 O1 Ca1 66.45(13) 4_564 . . . ?
O4 As1 O2 Ca1 -132.66(13) 3_645 . . . ?
O3 As1 O2 Ca1 102.70(15) 3_646 . . . ?
O1 As1 O2 Ca1 -15.01(17) . . . . ?
Ca1 As1 O2 Ca1 -133.62(18) 4_564 . . . ?
O4 As1 O2 Ca1 0.95(17) 3_645 . . 4_564 ?
O3 As1 O2 Ca1 -123.68(15) 3_646 . . 4_564 ?
O1 As1 O2 Ca1 118.61(15) . . . 4_564 ?
Ca1 As1 O2 Ca1 133.62(18) . . . 4_564 ?
 
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_site_symmetry_A 
 _geom_hbond_publ_flag
O5 H O2  0.85(3) 1.87(4) 2.719(5) 176(6) 1_655 yes
 
_refine_diff_density_max    1.176
_refine_diff_density_min   -1.354
_refine_diff_density_rms    0.270



