data_partheite_150C

data_publication_text
_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        'Biljana Lazic'
_publ_contact_author_address     
;Mineralogical Crystallography
Institute of Geological Sciences
University of Bern
Freiestr. 3
CH-3012 Bern
Switzerland
;
_publ_contact_author_email       biljana.lazic@krist.unibe.ch
loop_
_publ_author_name
_publ_author_address
'Lazic, Biljana '
;Mineralogical Crystallography
Institute of Geological Sciences
University of Bern
Freiestr. 3
CH-3012 Bern
Switzerland
;
'Armbruster, Thomas'
;Mineralogical Crystallography
Institute of Geological Sciences
University of Bern
Freiestr. 3
CH-3012 Bern
Switzerland
;
'Liebich, Bernard W.'
;Via Saleggi 9
6612 Ascona 
Switzerland
;
'Perfler, Lukas'
;Institute  of Mineralogy and Petrography 
University of Innsbruck
Innrain 52
6020 Innsbruck
Austria
;

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_chemical_formula_sum             'H6 Al4 Ca2 O19 Si4'
_chemical_formula_weight          610.46

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'C 1 2/c 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'
 '-x, -y, -z'
 '-x, y, -z-1/2'
 '-x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/2, -z-1/2'
 
_cell_length_a                    21.524(7)
_cell_length_b                    8.667(3)
_cell_length_c                    9.292(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.067(5)
_cell_angle_gamma                 90.00
_cell_volume                      1733.1(10)
_cell_formula_units_Z             4
_cell_measurement_temperature     443(2)
_cell_measurement_theta_min       2.53
_cell_measurement_theta_max       28.45

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'transparent'
_exptl_crystal_size_max           0.01
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.1
_exptl_crystal_density_diffrn     2.478
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1304
_exptl_absorpt_coefficient_mu     1.252
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.5937	
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    'SADABS'
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature       443(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Apex II Smart' 
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8183
_diffrn_reflns_av_R_equivalents   0.1299
_diffrn_reflns_av_sigmaI/netI     0.1401
_diffrn_reflns_limit_h_min        -28
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          1.89
_diffrn_reflns_theta_max          28.45
_reflns_number_total              2182
_reflns_number_gt                 1234
_reflns_threshold_expression      >2\s(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection		?
_computing_cell_refinement		?
_computing_data_reduction		?
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_number_reflns          2182
_refine_ls_number_parameters      153
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1173
_refine_ls_R_factor_gt            0.0536
_refine_ls_wR_factor_ref          0.1148
_refine_ls_wR_factor_gt           0.0953
_refine_ls_goodness_of_fit_ref    0.964
_refine_ls_restrained_S_all       0.963
_refine_ls_shift/su_max           2.332
_refine_ls_shift/su_mean          0.015

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Si1 Si 0.06687(6) 0.18563(17) 0.28767(15) 0.0154(3) Uani 1 1 d . . .
Si2 Si 0.24008(6) 0.01065(16) 0.46284(15) 0.0139(3) Uani 1 1 d . . .
Al1 Al 0.11439(7) 0.09085(18) 0.60152(16) 0.0149(4) Uani 1 1 d . . .
Al2 Al 0.19875(7) 0.31896(18) 0.28582(15) 0.0139(4) Uani 1 1 d . . .
Ca1 Ca 0.35172(5) 0.21062(13) 0.04383(11) 0.0213(3) Uani 1 1 d . . .
O1 O 0.06940(16) 0.0181(4) 0.2143(4) 0.0202(9) Uani 1 1 d . . .
O2 O 0.07327(16) 0.1748(4) 0.4609(3) 0.0208(9) Uani 1 1 d . . .
O3 O 0.12215(15) 0.2932(4) 0.2225(3) 0.0178(8) Uani 1 1 d . . .
O4 O 0.17264(15) 0.0304(4) 0.0293(3) 0.0161(8) Uani 1 1 d . . .
O5 O 0.20593(15) 0.4691(4) 0.4126(3) 0.0165(8) Uani 1 1 d . . .
O6 O 0.23476(16) 0.1580(4) 0.3608(3) 0.0184(8) Uani 1 1 d . . .
O7 O 0.23635(15) 0.3586(4) 0.1232(3) 0.0163(8) Uani 1 1 d . . .
O8 O 0.0000 0.2671(6) 0.2500 0.0185(12) Uani 1 2 d S . .
O9 O 0.35323(18) 0.2632(5) 0.2884(4) 0.0256(14) Uani 1.000(11) 1 d D . .
O11A O 0.0402(12) 0.333(9) -0.078(3) 0.092(17) Uani 0.27(3) 1 d P . .
O11B O 0.4544(4) 0.2796(18) 0.0813(8) 0.037(4) Uani 0.73(3) 1 d PD . .
H1 H 0.492(2) 0.266(11) 0.033(8) 0.050 Uiso 0.73(3) 1 d PD . .
H2 H 0.467(4) 0.368(6) 0.132(8) 0.050 Uiso 0.73(3) 1 d PD . .
H3 H 0.3168(18) 0.224(7) 0.330(6) 0.05(2) Uiso 1 1 d D . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Si1 0.0105(7) 0.0203(8) 0.0154(7) -0.0012(7) -0.0014(6) 0.0010(6)
Si2 0.0120(7) 0.0164(7) 0.0133(7) -0.0006(6) -0.0006(6) 0.0007(6)
Al1 0.0118(8) 0.0185(8) 0.0144(8) 0.0006(7) -0.0006(7) 0.0007(7)
Al2 0.0142(8) 0.0156(8) 0.0119(8) -0.0008(7) -0.0013(6) 0.0000(7)
Ca1 0.0248(6) 0.0222(6) 0.0168(6) 0.0010(5) -0.0038(5) -0.0051(5)
O1 0.0141(19) 0.022(2) 0.025(2) -0.0071(18) 0.0065(16) -0.0023(16)
O2 0.022(2) 0.029(2) 0.0117(18) 0.0025(17) -0.0016(16) 0.0065(17)
O3 0.0097(18) 0.025(2) 0.0186(18) 0.0004(17) 0.0000(15) -0.0046(16)
O4 0.0111(18) 0.020(2) 0.0176(18) -0.0005(16) 0.0045(15) -0.0040(15)
O5 0.0163(19) 0.017(2) 0.0163(19) -0.0031(15) -0.0045(15) 0.0015(15)
O6 0.022(2) 0.0161(19) 0.0173(18) 0.0038(16) 0.0000(16) 0.0027(15)
O7 0.015(2) 0.0190(19) 0.0147(18) 0.0024(15) -0.0005(15) -0.0006(15)
O8 0.015(3) 0.019(3) 0.022(3) 0.000 -0.002(2) 0.000
O9 0.021(2) 0.033(3) 0.022(2) -0.0036(18) -0.0001(18) -0.0074(18)
O11A 0.039(14) 0.15(5) 0.082(18) 0.04(2) 0.033(13) 0.037(19)
O11B 0.017(4) 0.065(8) 0.030(4) -0.014(4) 0.008(3) -0.008(4)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Si1 O1 1.605(4) . ?
Si1 O2 1.616(3) . ?
Si1 O8 1.635(3) . ?
Si1 O3 1.637(4) . ?
Si2 O6 1.594(4) . ?
Si2 O7 1.627(4) 8_546 ?
Si2 O4 1.628(3) 2 ?
Si2 O5 1.634(3) 7_556 ?
Si2 Ca1 3.1543(19) 2 ?
Si2 Ca1 3.266(2) 8_546 ?
Al1 O1 1.722(4) 2 ?
Al1 O2 1.726(4) . ?
Al1 O9 1.762(4) 7_556 ?
Al1 O4 1.777(4) 2 ?
Al1 Ca1 3.640(2) 8_546 ?
Al2 O6 1.735(4) . ?
Al2 O3 1.754(4) . ?
Al2 O5 1.761(4) . ?
Al2 O7 1.761(3) . ?
Al2 Ca1 3.241(2) 7 ?
Ca1 O11B 2.309(7) . ?
Ca1 O9 2.317(4) . ?
Ca1 O11A 2.37(2) 7 ?
Ca1 O4 2.400(4) 7 ?
Ca1 O5 2.470(4) 8_546 ?
Ca1 O7 2.501(3) 7 ?
Ca1 O3 2.549(3) 7 ?
Ca1 O7 2.902(4) . ?
Ca1 Si2 3.1543(19) 2_554 ?
Ca1 Al2 3.241(2) 7 ?
Ca1 Si2 3.266(2) 8_556 ?
Ca1 Al1 3.640(2) 8_556 ?
Ca1 H3 2.78(5) . ?
O1 Al1 1.722(4) 2_554 ?
O3 Ca1 2.548(3) 7 ?
O4 Si2 1.628(3) 2_554 ?
O4 Al1 1.777(4) 2_554 ?
O4 Ca1 2.400(4) 7 ?
O5 Si2 1.634(3) 7_556 ?
O5 Ca1 2.470(4) 8_556 ?
O7 Si2 1.627(4) 8_556 ?
O7 Ca1 2.501(3) 7 ?
O8 Si1 1.635(3) 6_556 ?
O9 Al1 1.762(4) 7_556 ?
O9 H3 0.95(2) . ?
O11A O11B 0.98(7) 7 ?
O11A Ca1 2.37(2) 7 ?
O11B O11A 0.98(7) 7 ?
O11B H1 0.94(2) . ?
O11B H2 0.94(2) . ?
 
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
O1 Si1 O2 111.6(2) . . ?
O1 Si1 O8 109.6(2) . . ?
O2 Si1 O8 107.25(15) . . ?
O1 Si1 O3 109.13(19) . . ?
O2 Si1 O3 110.63(19) . . ?
O8 Si1 O3 108.54(19) . . ?
O6 Si2 O7 112.09(18) . 8_546 ?
O6 Si2 O4 110.26(19) . 2 ?
O7 Si2 O4 107.33(19) 8_546 2 ?
O6 Si2 O5 112.19(19) . 7_556 ?
O7 Si2 O5 102.18(18) 8_546 7_556 ?
O4 Si2 O5 112.47(18) 2 7_556 ?
O6 Si2 Ca1 132.47(14) . 2 ?
O7 Si2 Ca1 51.83(12) 8_546 2 ?
O4 Si2 Ca1 117.22(14) 2 2 ?
O5 Si2 Ca1 50.79(12) 7_556 2 ?
O6 Si2 Ca1 126.16(14) . 8_546 ?
O7 Si2 Ca1 62.61(13) 8_546 8_546 ?
O4 Si2 Ca1 44.73(12) 2 8_546 ?
O5 Si2 Ca1 121.40(14) 7_556 8_546 ?
Ca1 Si2 Ca1 88.76(5) 2 8_546 ?
O1 Al1 O2 113.94(18) 2 . ?
O1 Al1 O9 105.12(19) 2 7_556 ?
O2 Al1 O9 109.2(2) . 7_556 ?
O1 Al1 O4 108.32(18) 2 2 ?
O2 Al1 O4 108.62(17) . 2 ?
O9 Al1 O4 111.68(18) 7_556 2 ?
O1 Al1 Ca1 81.28(13) 2 8_546 ?
O2 Al1 Ca1 101.80(13) . 8_546 ?
O9 Al1 Ca1 141.75(15) 7_556 8_546 ?
O4 Al1 Ca1 34.61(12) 2 8_546 ?
O6 Al2 O3 116.26(18) . . ?
O6 Al2 O5 107.00(17) . . ?
O3 Al2 O5 112.87(18) . . ?
O6 Al2 O7 106.99(17) . . ?
O3 Al2 O7 100.44(16) . . ?
O5 Al2 O7 113.21(17) . . ?
O6 Al2 Ca1 117.07(13) . 7 ?
O3 Al2 Ca1 51.45(11) . 7 ?
O5 Al2 Ca1 135.63(13) . 7 ?
O7 Al2 Ca1 49.90(11) . 7 ?
O11B Ca1 O9 78.8(2) . . ?
O11B Ca1 O11A 24.2(16) . 7 ?
O9 Ca1 O11A 84.4(10) . 7 ?
O11B Ca1 O4 90.2(4) . 7 ?
O9 Ca1 O4 95.33(13) . 7 ?
O11A Ca1 O4 113.3(18) 7 7 ?
O11B Ca1 O5 132.6(4) . 8_546 ?
O9 Ca1 O5 90.23(13) . 8_546 ?
O11A Ca1 O5 109.7(18) 7 8_546 ?
O4 Ca1 O5 136.97(12) 7 8_546 ?
O11B Ca1 O7 150.2(2) . 7 ?
O9 Ca1 O7 130.74(13) . 7 ?
O11A Ca1 O7 140.9(15) 7 7 ?
O4 Ca1 O7 83.66(12) 7 7 ?
O5 Ca1 O7 61.39(11) 8_546 7 ?
O11B Ca1 O3 85.5(2) . 7 ?
O9 Ca1 O3 162.86(13) . 7 ?
O11A Ca1 O3 84.0(7) 7 7 ?
O4 Ca1 O3 77.77(12) 7 7 ?
O5 Ca1 O3 105.57(11) 8_546 7 ?
O7 Ca1 O3 64.69(11) 7 7 ?
O11B Ca1 O7 131.9(3) . . ?
O9 Ca1 O7 70.14(12) . . ?
O11A Ca1 O7 151.3(16) 7 . ?
O4 Ca1 O7 58.36(10) 7 . ?
O5 Ca1 O7 84.15(11) 8_546 . ?
O7 Ca1 O7 67.76(12) 7 . ?
O3 Ca1 O7 117.26(10) 7 . ?
O11B Ca1 Si2 156.3(4) . 2_554 ?
O9 Ca1 Si2 110.50(11) . 2_554 ?
O11A Ca1 Si2 133(2) 7 2_554 ?
O4 Ca1 Si2 109.85(9) 7 2_554 ?
O5 Ca1 Si2 30.83(8) 8_546 2_554 ?
O7 Ca1 Si2 30.77(8) 7 2_554 ?
O3 Ca1 Si2 86.63(8) 7 2_554 ?
O7 Ca1 Si2 71.20(8) . 2_554 ?
O11B Ca1 Al2 117.8(2) . 7 ?
O9 Ca1 Al2 160.17(11) . 7 ?
O11A Ca1 Al2 115.2(9) 7 7 ?
O4 Ca1 Al2 74.85(9) 7 7 ?
O5 Ca1 Al2 85.83(8) 8_546 7 ?
O7 Ca1 Al2 32.60(8) 7 7 ?
O3 Ca1 Al2 32.57(8) 7 7 ?
O7 Ca1 Al2 90.11(7) . 7 ?
Si2 Ca1 Al2 59.07(4) 2_554 7 ?
O11B Ca1 Si2 111.9(4) . 8_556 ?
O9 Ca1 Si2 81.92(11) . 8_556 ?
O11A Ca1 Si2 136(2) 7 8_556 ?
O4 Ca1 Si2 28.50(8) 7 8_556 ?
O5 Ca1 Si2 111.85(9) 8_546 8_556 ?
O7 Ca1 Si2 74.21(9) 7 8_556 ?
O3 Ca1 Si2 97.84(9) 7 8_556 ?
O7 Ca1 Si2 29.86(7) . 8_556 ?
Si2 Ca1 Si2 91.24(5) 2_554 8_556 ?
Al2 Ca1 Si2 81.55(4) 7 8_556 ?
O11B Ca1 Al1 67.9(4) . 8_556 ?
O9 Ca1 Al1 100.75(11) . 8_556 ?
O11A Ca1 Al1 89.5(17) 7 8_556 ?
O4 Ca1 Al1 24.86(8) 7 8_556 ?
O5 Ca1 Al1 158.82(9) 8_546 8_556 ?
O7 Ca1 Al1 98.15(9) 7 8_556 ?
O3 Ca1 Al1 66.56(9) 7 8_556 ?
O7 Ca1 Al1 82.68(7) . 8_556 ?
Si2 Ca1 Al1 128.23(5) 2_554 8_556 ?
Al2 Ca1 Al1 77.70(4) 7 8_556 ?
Si2 Ca1 Al1 52.95(4) 8_556 8_556 ?
O11B Ca1 H3 96.9(9) . . ?
O9 Ca1 H3 18.7(8) . . ?
O11A Ca1 H3 99.1(13) 7 . ?
O4 Ca1 H3 99.9(13) 7 . ?
O5 Ca1 H3 74.5(10) 8_546 . ?
O7 Ca1 H3 112.9(9) 7 . ?
O3 Ca1 H3 176.7(12) 7 . ?
O7 Ca1 H3 59.4(12) . . ?
Si2 Ca1 H3 92.0(9) 2_554 . ?
Al2 Ca1 H3 144.7(9) 7 . ?
Si2 Ca1 H3 79.2(13) 8_556 . ?
Al1 Ca1 H3 112.2(12) 8_556 . ?
Si1 O1 Al1 141.1(2) . 2_554 ?
Si1 O2 Al1 144.3(2) . . ?
Si1 O3 Al2 129.3(2) . . ?
Si1 O3 Ca1 121.79(17) . 7 ?
Al2 O3 Ca1 95.99(14) . 7 ?
Si2 O4 Al1 130.9(2) 2_554 2_554 ?
Si2 O4 Ca1 106.77(16) 2_554 7 ?
Al1 O4 Ca1 120.53(17) 2_554 7 ?
Si2 O5 Al2 127.3(2) 7_556 . ?
Si2 O5 Ca1 98.38(16) 7_556 8_556 ?
Al2 O5 Ca1 134.25(18) . 8_556 ?
Si2 O6 Al2 155.5(2) . . ?
Si2 O7 Al2 137.1(2) 8_556 . ?
Si2 O7 Ca1 97.40(15) 8_556 7 ?
Al2 O7 Ca1 97.50(15) . 7 ?
Si2 O7 Ca1 87.53(14) 8_556 . ?
Al2 O7 Ca1 122.75(16) . . ?
Ca1 O7 Ca1 112.24(12) 7 . ?
Si1 O8 Si1 128.9(3) . 6_556 ?
Al1 O9 Ca1 135.1(2) 7_556 . ?
Al1 O9 H3 110(4) 7_556 . ?
Ca1 O9 H3 110(4) . . ?
O11B O11A Ca1 74.3(16) 7 7 ?
O11A O11B Ca1 82(2) 7 . ?
O11A O11B H1 76(6) 7 . ?
Ca1 O11B H1 136(5) . . ?
O11A O11B H2 143(6) 7 . ?
Ca1 O11B H2 124(5) . . ?
H1 O11B H2 96(7) . . ?
 
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
O11B H2 O1  0.94(2) 2.09(6) 2.859(12) 138(7) 8_556
O11B H1 O2  0.94(2) 1.95(4) 2.839(8) 156(8) 4_554
O9 H3 O6  0.95(2) 1.88(3) 2.802(5) 163(5) .
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              28.45
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.759
_refine_diff_density_min   -0.558
_refine_diff_density_rms    0.153

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
 
# END of CIF
