##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global
#=============================================================================
  
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            ?  # Name of author for correspondence
_publ_contact_author_address            # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_contact_letter
; ?
;
 
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'brucite Mg(OD)2 and Mg(OH)2 295K HFIR HB-2A data 1.11 Angstrom'
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.
 
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
?                                   #<--'Last name, first name' 
; ?
;
; ?
;
 
#=============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;          
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;
 
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_Mg(OD)2                       
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             brucite
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             ?
_chemical_formula_weight          ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
MG     0.53750 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
D      0.66710 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P -3 m 1'
_symmetry_space_group_name_Hall      '-P 3 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'y,x,-z'
'-x+y,-x,z'
'-x,-x+y,-z'
'x-y,-y,-z'
'-x,-y,-z'
'y,-x+y,-z'
'-y,-x,z'
'x-y,x,-z'
'x,x-y,z'
'-x+y,y,z'
 
_cell_length_a                       3.14597(10)
_cell_length_b                       3.14597(10)
_cell_length_c                       4.75387(19)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         40.746(2)
_cell_formula_units_Z                1
_cell_measurement_temperature        ?
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               45       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               10       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                 'vanadium can'        # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;
_pd_spec_mount_mode               'transmission'       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    'cylinder'       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   white       # use ICDD colour descriptions
 
# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        
 
_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location		     'Oak Ridge National Laboratory'
;
_pd_calibration_special_details      'Si standard'   # description of the method used
                                          # to calibrate the instrument
;
 
_diffrn_ambient_temperature          '295K'
_diffrn_source                       'nuclear reactor' 
_diffrn_radiation_type               'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength         1.11760
_diffrn_source_type                  'ORNL HFIR HB-2A'
 
_diffrn_radiation_monochromator      'Ge'
_diffrn_measurement_device_type      'neutron powder diffractometer'
_diffrn_measurement_method           'Debye Scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     '44 He-3 tube'
_diffrn_detector_type                '44 He-3 tube'
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
                                         # 'tof', 'fixed' or
                                         # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         1808
_pd_meas_2theta_range_min         10.50000
_pd_meas_2theta_range_max         131.91901
_pd_meas_2theta_range_inc         0.067230
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                6.2220
_pd_proc_ls_prof_wR_factor               7.8288
_pd_proc_ls_prof_wR_expected             3.2510
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               19.7151
_pd_proc_ls_prof_cwR_factor              16.8383
_pd_proc_ls_prof_cwR_expected             6.9924
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 5.7989
_pd_proc_ls_prof_echi2                5.9888
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 8.6522
_refine_ls_number_reflns                    96
_refine_ls_number_parameters                37
_refine_ls_number_restraints                 0
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min               10.5589
_pd_proc_2theta_range_max              131.9779
_pd_proc_2theta_range_inc              0.067230
_pd_proc_wavelength                    1.117600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Mg   0.00000     0.00000     0.00000     0.0120(10)  1.00000    Uiso MG  
 O   0.33333     0.66667     0.2189(7)   0.0076(5)   1.00006    Uiso O   
 D   0.363(5)    0.727(5)    0.4145(8)   0.026(2)    0.32667    Uiso D   
 H   0.363(5)    0.727(5)    0.4145(8)   0.026(2)    0.00668    Uiso H   
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
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
Mg    O     2.0933(17)    1_445 ?
Mg    O     2.0933(17)    1_545 ?
Mg    O     2.0933(17)        . ?
Mg    O     2.0933(17)    7_555 ?
Mg    O     2.0933(17)    7_565 ?
Mg    O     2.0933(17)    7_665 ?
O     Mg    2.0933(17)        . ?
O     Mg    2.0933(17)    1_565 ?
O     Mg    2.0933(17)    1_665 ?
O     D     0.944(6)          . ?
O     D     0.944(6)      2_665 ?
O     D     0.944(6)      3_565 ?
O     D     0.944(6)      6_565 ?
O     D     2.401(10)     7_676 ?
O     D     2.401(10)     8_456 ?
O     D     2.401(14)     9_656 ?
O     D     2.401(14)    12_656 ?
O     H     0.944(6)          . ?
O     H     0.944(6)      2_665 ?
O     H     0.944(6)      3_565 ?
O     H     0.944(6)      6_565 ?
O     H     2.401(10)     7_676 ?
O     H     2.401(10)     8_456 ?
O     H     2.401(14)     9_656 ?
O     H     2.401(14)    12_656 ?
D     O     0.944(6)          . ?
D     O     2.401(10)     7_676 ?
D     D     0.285(16)     2_665 ?
D     D     0.28(2)       3_565 ?
D     D     0.29(2)       6_565 ?
D     D     2.158(17)     7_566 ?
D     D     2.16(3)       7_666 ?
D     D     1.695(17)     7_676 ?
D     D     1.919(17)     8_456 ?
D     D     2.14(3)       8_556 ?
D     D     1.922(17)     8_566 ?
D     D     2.141(18)     9_556 ?
D     D     1.92(2)       9_656 ?
D     D     1.919(18)     9_666 ?
D     D     2.139(18)    12_556 ?
D     D     1.92(2)      12_656 ?
D     D     1.922(18)    12_666 ?
D     H     0.285(16)     2_665 ?
D     H     0.28(2)       3_565 ?
D     H     0.29(2)       6_565 ?
D     H     2.158(17)     7_566 ?
D     H     2.16(3)       7_666 ?
D     H     1.695(17)     7_676 ?
D     H     1.919(17)     8_456 ?
D     H     2.14(3)       8_556 ?
D     H     1.922(17)     8_566 ?
D     H     2.141(18)     9_556 ?
D     H     1.92(2)       9_656 ?
D     H     1.919(18)     9_666 ?
D     H     2.139(18)    12_556 ?
D     H     1.92(2)      12_656 ?
D     H     1.922(18)    12_666 ?
H     O     0.944(6)          . ?
H     O     2.401(10)     7_676 ?
H     D     0.285(16)     2_665 ?
H     D     0.28(2)       3_565 ?
H     D     0.29(2)       6_565 ?
H     D     2.158(17)     7_566 ?
H     D     2.16(3)       7_666 ?
H     D     1.695(17)     7_676 ?
H     D     1.919(17)     8_456 ?
H     D     2.14(3)       8_556 ?
H     D     1.922(17)     8_566 ?
H     D     2.141(18)     9_556 ?
H     D     1.92(2)       9_656 ?
H     D     1.919(18)     9_666 ?
H     D     2.139(18)    12_556 ?
H     D     1.92(2)      12_656 ?
H     D     1.922(18)    12_666 ?
H     H     0.285(16)     2_665 ?
H     H     0.28(2)       3_565 ?
H     H     0.29(2)       6_565 ?
H     H     2.158(17)     7_566 ?
H     H     2.16(3)       7_666 ?
H     H     1.695(17)     7_676 ?
H     H     1.919(17)     8_456 ?
H     H     2.14(3)       8_556 ?
H     H     1.922(17)     8_566 ?
H     H     2.141(18)     9_556 ?
H     H     1.92(2)       9_656 ?
H     H     1.919(18)     9_666 ?
H     H     2.139(18)    12_556 ?
H     H     1.92(2)      12_656 ?
H     H     1.922(18)    12_666 ?

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
  O   Mg    O   97.43(6)       1_445    2_545 ?
  O   Mg    O   97.43(6)       1_445    3_555 ?
  O   Mg    O   82.57(14)      1_445    4_555 ?
  O   Mg    O   82.57(14)      1_445    5_565 ?
  O   Mg    O   180.00(14)     1_445    6_665 ?
  O   Mg    O   97.43(6)       2_545    3_555 ?
  O   Mg    O   82.57(14)      2_545    4_555 ?
  O   Mg    O   180.00(14)     2_545    5_565 ?
  O   Mg    O   82.57(14)      2_545    6_665 ?
  O   Mg    O   180.00(14)     3_555    4_555 ?
  O   Mg    O   82.57(14)      3_555    5_565 ?
  O   Mg    O   82.57(14)      3_555    6_665 ?
  O   Mg    O   97.43(6)       4_555    5_565 ?
  O   Mg    O   97.43(6)       4_555    6_665 ?
  O   Mg    O   97.43(6)       5_565    6_665 ?
 Mg    O   Mg   97.43(6)           .    2_565 ?
 Mg    O   Mg   97.43(6)           .    3_665 ?
 Mg    O    D   129.8(9)           .    4_555 ?
 Mg    O    D   114.4(8)           .    5_665 ?
 Mg    O    D   114.5(8)           .    6_565 ?
 Mg    O    D   114.4(8)           .    7_565 ?
 Mg    O    D   163.3(6)           .    8_676 ?
 Mg    O    D   93.6(5)            .    9_456 ?
 Mg    O    D   93.5(4)            .   10_656 ?
 Mg    O    D   93.6(4)            .   11_656 ?
 Mg    O    H   129.8(9)           .   12_555 ?
 Mg    O    H   114.4(8)           .   13_665 ?
 Mg    O    H   114.5(8)           .   14_565 ?
 Mg    O    H   114.4(8)           .   15_565 ?
 Mg    O    H   163.3(6)           .   16_676 ?
 Mg    O    H   93.6(5)            .   17_456 ?
 Mg    O    H   93.5(4)            .   18_656 ?
 Mg    O    H   93.6(4)            .   19_656 ?
 Mg    O   Mg   97.43(6)       2_565    3_665 ?
 Mg    O    D   114.4(10)      2_565    4_555 ?
 Mg    O    D   114.5(10)      2_565    5_665 ?
 Mg    O    D   129.8(12)      2_565    6_565 ?
 Mg    O    D   129.8(12)      2_565    7_565 ?
 Mg    O    D   93.6(4)        2_565    8_676 ?
 Mg    O    D   93.5(4)        2_565    9_456 ?
 Mg    O    D   163.3(8)       2_565   10_656 ?
 Mg    O    D   163.3(8)       2_565   11_656 ?
 Mg    O    H   114.4(10)      2_565   12_555 ?
 Mg    O    H   114.5(10)      2_565   13_665 ?
 Mg    O    H   129.8(12)      2_565   14_565 ?
 Mg    O    H   129.8(12)      2_565   15_565 ?
 Mg    O    H   93.6(4)        2_565   16_676 ?
 Mg    O    H   93.5(4)        2_565   17_456 ?
 Mg    O    H   163.3(8)       2_565   18_656 ?
 Mg    O    H   163.3(8)       2_565   19_656 ?
 Mg    O    D   114.5(8)       3_665    4_555 ?
 Mg    O    D   129.8(9)       3_665    5_665 ?
 Mg    O    D   114.4(8)       3_665    6_565 ?
 Mg    O    D   114.5(8)       3_665    7_565 ?
 Mg    O    D   93.5(5)        3_665    8_676 ?
 Mg    O    D   163.3(6)       3_665    9_456 ?
 Mg    O    D   93.6(4)        3_665   10_656 ?
 Mg    O    D   93.5(4)        3_665   11_656 ?
 Mg    O    H   114.5(8)       3_665   12_555 ?
 Mg    O    H   129.8(9)       3_665   13_665 ?
 Mg    O    H   114.4(8)       3_665   14_565 ?
 Mg    O    H   114.5(8)       3_665   15_565 ?
 Mg    O    H   93.5(5)        3_665   16_676 ?
 Mg    O    H   163.3(6)       3_665   17_456 ?
 Mg    O    H   93.6(4)        3_665   18_656 ?
 Mg    O    H   93.5(4)        3_665   19_656 ?
  D    O    D   17.3(6)        4_555    5_665 ?
  D    O    D   17.3(7)        4_555    6_565 ?
  D    O    D   17.4(7)        4_555    7_565 ?
  D    O    D   33.4(8)        4_555    8_676 ?
  D    O    D   49.0(9)        4_555    9_456 ?
  D    O    D   49.2(13)       4_555   10_656 ?
  D    O    D   49.2(13)       4_555   11_656 ?
  D    O    H   17.3(6)        4_555   13_665 ?
  D    O    H   17.3(7)        4_555   14_565 ?
  D    O    H   17.4(7)        4_555   15_565 ?
  D    O    H   33.4(8)        4_555   16_676 ?
  D    O    H   49.0(9)        4_555   17_456 ?
  D    O    H   49.2(13)       4_555   18_656 ?
  D    O    H   49.2(13)       4_555   19_656 ?
  D    O    D   17.3(7)        5_665    6_565 ?
  D    O    D   17.2(7)        5_665    7_565 ?
  D    O    D   49.2(9)        5_665    8_676 ?
  D    O    D   33.4(8)        5_665    9_456 ?
  D    O    D   49.0(13)       5_665   10_656 ?
  D    O    D   49.0(13)       5_665   11_656 ?
  D    O    H   17.3(6)        5_665   12_555 ?
  D    O    H   17.3(7)        5_665   14_565 ?
  D    O    H   17.2(7)        5_665   15_565 ?
  D    O    H   49.2(9)        5_665   16_676 ?
  D    O    H   33.4(8)        5_665   17_456 ?
  D    O    H   49.0(13)       5_665   18_656 ?
  D    O    H   49.0(13)       5_665   19_656 ?
  D    O    D   0.2(5)         6_565    7_565 ?
  D    O    D   49.0(10)       6_565    8_676 ?
  D    O    D   49.2(10)       6_565    9_456 ?
  D    O    D   33.4(11)       6_565   10_656 ?
  D    O    D   33.4(11)       6_565   11_656 ?
  D    O    H   17.3(7)        6_565   12_555 ?
  D    O    H   17.3(7)        6_565   13_665 ?
  D    O    H   0.2(5)         6_565   15_565 ?
  D    O    H   49.0(10)       6_565   16_676 ?
  D    O    H   49.2(10)       6_565   17_456 ?
  D    O    H   33.4(11)       6_565   18_656 ?
  D    O    H   33.4(11)       6_565   19_656 ?
  D    O    D   49.2(10)       7_565    8_676 ?
  D    O    D   49.0(10)       7_565    9_456 ?
  D    O    D   33.4(11)       7_565   10_656 ?
  D    O    D   33.4(11)       7_565   11_656 ?
  D    O    H   17.4(7)        7_565   12_555 ?
  D    O    H   17.2(7)        7_565   13_665 ?
  D    O    H   0.2(5)         7_565   14_565 ?
  D    O    H   49.2(10)       7_565   16_676 ?
  D    O    H   49.0(10)       7_565   17_456 ?
  D    O    H   33.4(11)       7_565   18_656 ?
  D    O    H   33.4(11)       7_565   19_656 ?
  D    O    D   73.1(6)        8_676    9_456 ?
  D    O    D   73.1(8)        8_676   10_656 ?
  D    O    D   73.1(8)        8_676   11_656 ?
  D    O    H   33.4(8)        8_676   12_555 ?
  D    O    H   49.2(9)        8_676   13_665 ?
  D    O    H   49.0(10)       8_676   14_565 ?
  D    O    H   49.2(10)       8_676   15_565 ?
  D    O    H   73.1(6)        8_676   17_456 ?
  D    O    H   73.1(8)        8_676   18_656 ?
  D    O    H   73.1(8)        8_676   19_656 ?
  D    O    D   73.1(8)        9_456   10_656 ?
  D    O    D   73.2(8)        9_456   11_656 ?
  D    O    H   49.0(9)        9_456   12_555 ?
  D    O    H   33.4(8)        9_456   13_665 ?
  D    O    H   49.2(10)       9_456   14_565 ?
  D    O    H   49.0(10)       9_456   15_565 ?
  D    O    H   73.1(6)        9_456   16_676 ?
  D    O    H   73.1(8)        9_456   18_656 ?
  D    O    H   73.2(8)        9_456   19_656 ?
  D    O    D   0.1(5)        10_656   11_656 ?
  D    O    H   49.2(13)      10_656   12_555 ?
  D    O    H   49.0(13)      10_656   13_665 ?
  D    O    H   33.4(11)      10_656   14_565 ?
  D    O    H   33.4(11)      10_656   15_565 ?
  D    O    H   73.1(8)       10_656   16_676 ?
  D    O    H   73.1(8)       10_656   17_456 ?
  D    O    H   0.1(5)        10_656   19_656 ?
  D    O    H   49.2(13)      11_656   12_555 ?
  D    O    H   49.0(13)      11_656   13_665 ?
  D    O    H   33.4(11)      11_656   14_565 ?
  D    O    H   33.4(11)      11_656   15_565 ?
  D    O    H   73.1(8)       11_656   16_676 ?
  D    O    H   73.2(8)       11_656   17_456 ?
  D    O    H   0.1(5)        11_656   18_656 ?
  H    O    H   17.3(6)       12_555   13_665 ?
  H    O    H   17.3(7)       12_555   14_565 ?
  H    O    H   17.4(7)       12_555   15_565 ?
  H    O    H   33.4(8)       12_555   16_676 ?
  H    O    H   49.0(9)       12_555   17_456 ?
  H    O    H   49.2(13)      12_555   18_656 ?
  H    O    H   49.2(13)      12_555   19_656 ?
  H    O    H   17.3(7)       13_665   14_565 ?
  H    O    H   17.2(7)       13_665   15_565 ?
  H    O    H   49.2(9)       13_665   16_676 ?
  H    O    H   33.4(8)       13_665   17_456 ?
  H    O    H   49.0(13)      13_665   18_656 ?
  H    O    H   49.0(13)      13_665   19_656 ?
  H    O    H   0.2(5)        14_565   15_565 ?
  H    O    H   49.0(10)      14_565   16_676 ?
  H    O    H   49.2(10)      14_565   17_456 ?
  H    O    H   33.4(11)      14_565   18_656 ?
  H    O    H   33.4(11)      14_565   19_656 ?
  H    O    H   49.2(10)      15_565   16_676 ?
  H    O    H   49.0(10)      15_565   17_456 ?
  H    O    H   33.4(11)      15_565   18_656 ?
  H    O    H   33.4(11)      15_565   19_656 ?
  H    O    H   73.1(6)       16_676   17_456 ?
  H    O    H   73.1(8)       16_676   18_656 ?
  H    O    H   73.1(8)       16_676   19_656 ?
  H    O    H   73.1(8)       17_456   18_656 ?
  H    O    H   73.2(8)       17_456   19_656 ?
  H    O    H   0.1(5)        18_656   19_656 ?
  O    D    O   146.6(5)           .    2_676 ?
  O    D    D   81(3)              .    3_665 ?
  O    D    D   81(5)              .    4_565 ?
  O    D    D   81(5)              .    5_565 ?
  O    D    D   105.8(9)           .    6_566 ?
  O    D    D   105.6(13)          .    7_666 ?
  O    D    D   128.7(11)          .    8_676 ?
  O    D    D   109.2(10)          .    9_456 ?
  O    D    D   107.0(13)          .   10_556 ?
  O    D    D   125.0(10)          .   11_566 ?
  O    D    D   107.1(10)          .   12_556 ?
  O    D    D   109.0(13)          .   13_656 ?
  O    D    D   125.1(11)          .   14_666 ?
  O    D    D   107.2(10)          .   15_556 ?
  O    D    D   109.0(13)          .   16_656 ?
  O    D    D   125.0(11)          .   17_666 ?
  O    D    H   81(3)              .   18_665 ?
  O    D    H   81(5)              .   19_565 ?
  O    D    H   81(5)              .   20_565 ?
  O    D    H   105.8(9)           .   21_566 ?
  O    D    H   105.6(13)          .   22_666 ?
  O    D    H   128.7(11)          .   23_676 ?
  O    D    H   109.2(10)          .   24_456 ?
  O    D    H   107.0(13)          .   25_556 ?
  O    D    H   125.0(10)          .   26_566 ?
  O    D    H   107.1(10)          .   27_556 ?
  O    D    H   109.0(13)          .   28_656 ?
  O    D    H   125.1(11)          .   29_666 ?
  O    D    H   107.2(10)          .   30_556 ?
  O    D    H   109.0(13)          .   31_656 ?
  O    D    H   125.0(11)          .   32_666 ?
  O    D    D   127(4)         2_676    3_665 ?
  O    D    D   126(6)         2_676    4_565 ?
  O    D    D   127(6)         2_676    5_565 ?
  O    D    D   97.0(6)        2_676    6_566 ?
  O    D    D   96.9(10)       2_676    7_666 ?
  O    D    D   17.9(6)        2_676    8_676 ?
  O    D    D   92.7(7)        2_676    9_456 ?
  O    D    D   92.4(10)       2_676   10_556 ?
  O    D    D   21.8(6)        2_676   11_566 ?
  O    D    D   92.5(7)        2_676   12_556 ?
  O    D    D   92.7(10)       2_676   13_656 ?
  O    D    D   21.8(6)        2_676   14_666 ?
  O    D    D   92.5(7)        2_676   15_556 ?
  O    D    D   92.7(10)       2_676   16_656 ?
  O    D    D   21.8(6)        2_676   17_666 ?
  O    D    H   127(4)         2_676   18_665 ?
  O    D    H   126(6)         2_676   19_565 ?
  O    D    H   127(6)         2_676   20_565 ?
  O    D    H   97.0(6)        2_676   21_566 ?
  O    D    H   96.9(10)       2_676   22_666 ?
  O    D    H   17.9(6)        2_676   23_676 ?
  O    D    H   92.7(7)        2_676   24_456 ?
  O    D    H   92.4(10)       2_676   25_556 ?
  O    D    H   21.8(6)        2_676   26_566 ?
  O    D    H   92.5(7)        2_676   27_556 ?
  O    D    H   92.7(10)       2_676   28_656 ?
  O    D    H   21.8(6)        2_676   29_666 ?
  O    D    H   92.5(7)        2_676   30_556 ?
  O    D    H   92.7(10)       2_676   31_656 ?
  O    D    H   21.8(6)        2_676   32_666 ?
  D    D    D   60(8)          3_665    4_565 ?
  D    D    D   59(8)          3_665    5_565 ?
  D    D    D   31(4)          3_665    6_566 ?
  D    D    D   82(6)          3_665    7_666 ?
  D    D    D   140(5)         3_665    8_676 ?
  D    D    D   35(4)          3_665    9_456 ?
  D    D    D   90(6)          3_665   10_556 ?
  D    D    D   145(5)         3_665   11_566 ?
  D    D    D   37(5)          3_665   12_556 ?
  D    D    D   85(6)          3_665   13_656 ?
  D    D    D   139(5)         3_665   14_666 ?
  D    D    D   37(5)          3_665   15_556 ?
  D    D    D   85(6)          3_665   16_656 ?
  D    D    D   139(5)         3_665   17_666 ?
  D    D    H   60(8)          3_665   19_565 ?
  D    D    H   59(8)          3_665   20_565 ?
  D    D    H   31(4)          3_665   21_566 ?
  D    D    H   82(6)          3_665   22_666 ?
  D    D    H   140(5)         3_665   23_676 ?
  D    D    H   35(4)          3_665   24_456 ?
  D    D    H   90(6)          3_665   25_556 ?
  D    D    H   145(5)         3_665   26_566 ?
  D    D    H   37(5)          3_665   27_556 ?
  D    D    H   85(6)          3_665   28_656 ?
  D    D    H   139(5)         3_665   29_666 ?
  D    D    H   37(5)          3_665   30_556 ?
  D    D    H   85(6)          3_665   31_656 ?
  D    D    H   139(5)         3_665   32_666 ?
  D    D    D   1(7)           4_565    5_565 ?
  D    D    D   83(6)          4_565    6_566 ?
  D    D    D   30(7)          4_565    7_666 ?
  D    D    D   139(7)         4_565    8_676 ?
  D    D    D   86(6)          4_565    9_456 ?
  D    D    D   36(7)          4_565   10_556 ?
  D    D    D   138(6)         4_565   11_566 ?
  D    D    D   90(6)          4_565   12_556 ?
  D    D    D   35(7)          4_565   13_656 ?
  D    D    D   145(7)         4_565   14_666 ?
  D    D    D   91(6)          4_565   15_556 ?
  D    D    D   35(7)          4_565   16_656 ?
  D    D    D   145(7)         4_565   17_666 ?
  D    D    H   60(8)          4_565   18_665 ?
  D    D    H   1(7)           4_565   20_565 ?
  D    D    H   83(6)          4_565   21_566 ?
  D    D    H   30(7)          4_565   22_666 ?
  D    D    H   139(7)         4_565   23_676 ?
  D    D    H   86(6)          4_565   24_456 ?
  D    D    H   36(7)          4_565   25_556 ?
  D    D    H   138(6)         4_565   26_566 ?
  D    D    H   90(6)          4_565   27_556 ?
  D    D    H   35(7)          4_565   28_656 ?
  D    D    H   145(7)         4_565   29_666 ?
  D    D    H   91(6)          4_565   30_556 ?
  D    D    H   35(7)          4_565   31_656 ?
  D    D    H   145(7)         4_565   32_666 ?
  D    D    D   82(6)          5_565    6_566 ?
  D    D    D   31(7)          5_565    7_666 ?
  D    D    D   139(7)         5_565    8_676 ?
  D    D    D   86(6)          5_565    9_456 ?
  D    D    D   37(7)          5_565   10_556 ?
  D    D    D   138(6)         5_565   11_566 ?
  D    D    D   90(6)          5_565   12_556 ?
  D    D    D   35(7)          5_565   13_656 ?
  D    D    D   145(7)         5_565   14_666 ?
  D    D    D   90(6)          5_565   15_556 ?
  D    D    D   35(7)          5_565   16_656 ?
  D    D    D   145(7)         5_565   17_666 ?
  D    D    H   59(8)          5_565   18_665 ?
  D    D    H   1(7)           5_565   19_565 ?
  D    D    H   82(6)          5_565   21_566 ?
  D    D    H   31(7)          5_565   22_666 ?
  D    D    H   139(7)         5_565   23_676 ?
  D    D    H   86(6)          5_565   24_456 ?
  D    D    H   37(7)          5_565   25_556 ?
  D    D    H   138(6)         5_565   26_566 ?
  D    D    H   90(6)          5_565   27_556 ?
  D    D    H   35(7)          5_565   28_656 ?
  D    D    H   145(7)         5_565   29_666 ?
  D    D    H   90(6)          5_565   30_556 ?
  D    D    H   35(7)          5_565   31_656 ?
  D    D    H   145(7)         5_565   32_666 ?
  D    D    D   93.5(12)       6_566    7_666 ?
  D    D    D   108.9(11)      6_566    8_676 ?
  D    D    D   4.4(7)         6_566    9_456 ?
  D    D    D   100.1(13)      6_566   10_556 ?
  D    D    D   114.4(10)      6_566   11_566 ?
  D    D    D   7.6(7)         6_566   12_556 ?
  D    D    D   95.0(13)       6_566   13_656 ?
  D    D    D   107.7(10)      6_566   14_666 ?
  D    D    D   7.6(7)         6_566   15_556 ?
  D    D    D   95.1(13)       6_566   16_656 ?
  D    D    D   107.8(10)      6_566   17_666 ?
  D    D    H   31(4)          6_566   18_665 ?
  D    D    H   83(6)          6_566   19_565 ?
  D    D    H   82(6)          6_566   20_565 ?
  D    D    H   93.5(12)       6_566   22_666 ?
  D    D    H   108.9(11)      6_566   23_676 ?
  D    D    H   4.4(7)         6_566   24_456 ?
  D    D    H   100.1(13)      6_566   25_556 ?
  D    D    H   114.4(10)      6_566   26_566 ?
  D    D    H   7.6(7)         6_566   27_556 ?
  D    D    H   95.0(13)       6_566   28_656 ?
  D    D    H   107.7(10)      6_566   29_666 ?
  D    D    H   7.6(7)         6_566   30_556 ?
  D    D    H   95.1(13)       6_566   31_656 ?
  D    D    H   107.8(10)      6_566   32_666 ?
  D    D    D   108.7(15)      7_666    8_676 ?
  D    D    D   95.1(14)       7_666    9_456 ?
  D    D    D   7.6(10)        7_666   10_556 ?
  D    D    D   107.7(14)      7_666   11_566 ?
  D    D    D   100.1(13)      7_666   12_556 ?
  D    D    D   4.3(10)        7_666   13_656 ?
  D    D    D   114.3(15)      7_666   14_666 ?
  D    D    D   100.2(13)      7_666   15_556 ?
  D    D    D   4.4(10)        7_666   16_656 ?
  D    D    D   114.3(15)      7_666   17_666 ?
  D    D    H   82(6)          7_666   18_665 ?
  D    D    H   30(7)          7_666   19_565 ?
  D    D    H   31(7)          7_666   20_565 ?
  D    D    H   93.5(12)       7_666   21_566 ?
  D    D    H   108.7(15)      7_666   23_676 ?
  D    D    H   95.1(14)       7_666   24_456 ?
  D    D    H   7.6(10)        7_666   25_556 ?
  D    D    H   107.7(14)      7_666   26_566 ?
  D    D    H   100.1(13)      7_666   27_556 ?
  D    D    H   4.3(10)        7_666   28_656 ?
  D    D    H   114.3(15)      7_666   29_666 ?
  D    D    H   100.2(13)      7_666   30_556 ?
  D    D    H   4.4(10)        7_666   31_656 ?
  D    D    H   114.3(15)      7_666   32_666 ?
  D    D    D   104.5(11)      8_676    9_456 ?
  D    D    D   102.8(15)      8_676   10_556 ?
  D    D    D   5.5(8)         8_676   11_566 ?
  D    D    D   103.1(11)      8_676   12_556 ?
  D    D    D   104.4(16)      8_676   13_656 ?
  D    D    D   5.6(8)         8_676   14_666 ?
  D    D    D   103.0(11)      8_676   15_556 ?
  D    D    D   104.3(16)      8_676   16_656 ?
  D    D    D   5.6(8)         8_676   17_666 ?
  D    D    H   140(5)         8_676   18_665 ?
  D    D    H   139(7)         8_676   19_565 ?
  D    D    H   139(7)         8_676   20_565 ?
  D    D    H   108.9(11)      8_676   21_566 ?
  D    D    H   108.7(15)      8_676   22_666 ?
  D    D    H   104.5(11)      8_676   24_456 ?
  D    D    H   102.8(15)      8_676   25_556 ?
  D    D    H   5.5(8)         8_676   26_566 ?
  D    D    H   103.1(11)      8_676   27_556 ?
  D    D    H   104.4(16)      8_676   28_656 ?
  D    D    H   5.6(8)         8_676   29_666 ?
  D    D    H   103.0(11)      8_676   30_556 ?
  D    D    H   104.3(16)      8_676   31_656 ?
  D    D    H   5.6(8)         8_676   32_666 ?
  D    D    D   101.4(14)      9_456   10_556 ?
  D    D    D   110.0(10)      9_456   11_566 ?
  D    D    D   5.0(7)         9_456   12_556 ?
  D    D    D   96.3(14)       9_456   13_656 ?
  D    D    D   103.3(11)      9_456   14_666 ?
  D    D    D   5.1(7)         9_456   15_556 ?
  D    D    D   96.4(14)       9_456   16_656 ?
  D    D    D   103.4(11)      9_456   17_666 ?
  D    D    H   35(4)          9_456   18_665 ?
  D    D    H   86(6)          9_456   19_565 ?
  D    D    H   86(6)          9_456   20_565 ?
  D    D    H   4.4(7)         9_456   21_566 ?
  D    D    H   95.1(14)       9_456   22_666 ?
  D    D    H   104.5(11)      9_456   23_676 ?
  D    D    H   101.4(14)      9_456   25_556 ?
  D    D    H   110.0(10)      9_456   26_566 ?
  D    D    H   5.0(7)         9_456   27_556 ?
  D    D    H   96.3(14)       9_456   28_656 ?
  D    D    H   103.3(11)      9_456   29_666 ?
  D    D    H   5.1(7)         9_456   30_556 ?
  D    D    H   96.4(14)       9_456   31_656 ?
  D    D    H   103.4(11)      9_456   32_666 ?
  D    D    D   101.4(14)     10_556   11_566 ?
  D    D    D   106.5(14)     10_556   12_556 ?
  D    D    D   5.1(10)       10_556   13_656 ?
  D    D    D   108.4(15)     10_556   14_666 ?
  D    D    D   106.5(14)     10_556   15_556 ?
  D    D    D   5.1(10)       10_556   16_656 ?
  D    D    D   108.4(15)     10_556   17_666 ?
  D    D    H   90(6)         10_556   18_665 ?
  D    D    H   36(7)         10_556   19_565 ?
  D    D    H   37(7)         10_556   20_565 ?
  D    D    H   100.1(13)     10_556   21_566 ?
  D    D    H   7.6(10)       10_556   22_666 ?
  D    D    H   102.8(15)     10_556   23_676 ?
  D    D    H   101.4(14)     10_556   24_456 ?
  D    D    H   101.4(14)     10_556   26_566 ?
  D    D    H   106.5(14)     10_556   27_556 ?
  D    D    H   5.1(10)       10_556   28_656 ?
  D    D    H   108.4(15)     10_556   29_666 ?
  D    D    H   106.5(14)     10_556   30_556 ?
  D    D    H   5.1(10)       10_556   31_656 ?
  D    D    H   108.4(15)     10_556   32_666 ?
  D    D    D   108.5(10)     11_566   12_556 ?
  D    D    D   103.4(14)     11_566   13_656 ?
  D    D    D   8.5(8)        11_566   14_666 ?
  D    D    D   108.5(10)     11_566   15_556 ?
  D    D    D   103.3(14)     11_566   16_656 ?
  D    D    D   8.4(8)        11_566   17_666 ?
  D    D    H   145(5)        11_566   18_665 ?
  D    D    H   138(6)        11_566   19_565 ?
  D    D    H   138(6)        11_566   20_565 ?
  D    D    H   114.4(10)     11_566   21_566 ?
  D    D    H   107.7(14)     11_566   22_666 ?
  D    D    H   5.5(8)        11_566   23_676 ?
  D    D    H   110.0(10)     11_566   24_456 ?
  D    D    H   101.4(14)     11_566   25_556 ?
  D    D    H   108.5(10)     11_566   27_556 ?
  D    D    H   103.4(14)     11_566   28_656 ?
  D    D    H   8.5(8)        11_566   29_666 ?
  D    D    H   108.5(10)     11_566   30_556 ?
  D    D    H   103.3(14)     11_566   31_656 ?
  D    D    H   8.4(8)        11_566   32_666 ?
  D    D    D   101.4(14)     12_556   13_656 ?
  D    D    D   101.4(10)     12_556   14_666 ?
  D    D    D   0.0(7)        12_556   15_556 ?
  D    D    D   101.4(14)     12_556   16_656 ?
  D    D    D   101.5(10)     12_556   17_666 ?
  D    D    H   37(5)         12_556   18_665 ?
  D    D    H   90(6)         12_556   19_565 ?
  D    D    H   90(6)         12_556   20_565 ?
  D    D    H   7.6(7)        12_556   21_566 ?
  D    D    H   100.1(13)     12_556   22_666 ?
  D    D    H   103.1(11)     12_556   23_676 ?
  D    D    H   5.0(7)        12_556   24_456 ?
  D    D    H   106.5(14)     12_556   25_556 ?
  D    D    H   108.5(10)     12_556   26_566 ?
  D    D    H   101.4(14)     12_556   28_656 ?
  D    D    H   101.4(10)     12_556   29_666 ?
  D    D    H   0.0(7)        12_556   30_556 ?
  D    D    H   101.4(14)     12_556   31_656 ?
  D    D    H   101.5(10)     12_556   32_666 ?
  D    D    D   110.0(15)     13_656   14_666 ?
  D    D    D   101.4(14)     13_656   15_556 ?
  D    D    D   0.1(10)       13_656   16_656 ?
  D    D    D   110.0(15)     13_656   17_666 ?
  D    D    H   85(6)         13_656   18_665 ?
  D    D    H   35(7)         13_656   19_565 ?
  D    D    H   35(7)         13_656   20_565 ?
  D    D    H   95.0(13)      13_656   21_566 ?
  D    D    H   4.3(10)       13_656   22_666 ?
  D    D    H   104.4(16)     13_656   23_676 ?
  D    D    H   96.3(14)      13_656   24_456 ?
  D    D    H   5.1(10)       13_656   25_556 ?
  D    D    H   103.4(14)     13_656   26_566 ?
  D    D    H   101.4(14)     13_656   27_556 ?
  D    D    H   110.0(15)     13_656   29_666 ?
  D    D    H   101.4(14)     13_656   30_556 ?
  D    D    H   0.1(10)       13_656   31_656 ?
  D    D    H   110.0(15)     13_656   32_666 ?
  D    D    D   101.4(10)     14_666   15_556 ?
  D    D    D   109.9(15)     14_666   16_656 ?
  D    D    D   0.1(8)        14_666   17_666 ?
  D    D    H   139(5)        14_666   18_665 ?
  D    D    H   145(7)        14_666   19_565 ?
  D    D    H   145(7)        14_666   20_565 ?
  D    D    H   107.7(10)     14_666   21_566 ?
  D    D    H   114.3(15)     14_666   22_666 ?
  D    D    H   5.6(8)        14_666   23_676 ?
  D    D    H   103.3(11)     14_666   24_456 ?
  D    D    H   108.4(15)     14_666   25_556 ?
  D    D    H   8.5(8)        14_666   26_566 ?
  D    D    H   101.4(10)     14_666   27_556 ?
  D    D    H   110.0(15)     14_666   28_656 ?
  D    D    H   101.4(10)     14_666   30_556 ?
  D    D    H   109.9(15)     14_666   31_656 ?
  D    D    H   0.1(8)        14_666   32_666 ?
  D    D    D   101.5(14)     15_556   16_656 ?
  D    D    D   101.5(10)     15_556   17_666 ?
  D    D    H   37(5)         15_556   18_665 ?
  D    D    H   91(6)         15_556   19_565 ?
  D    D    H   90(6)         15_556   20_565 ?
  D    D    H   7.6(7)        15_556   21_566 ?
  D    D    H   100.2(13)     15_556   22_666 ?
  D    D    H   103.0(11)     15_556   23_676 ?
  D    D    H   5.1(7)        15_556   24_456 ?
  D    D    H   106.5(14)     15_556   25_556 ?
  D    D    H   108.5(10)     15_556   26_566 ?
  D    D    H   0.0(7)        15_556   27_556 ?
  D    D    H   101.4(14)     15_556   28_656 ?
  D    D    H   101.4(10)     15_556   29_666 ?
  D    D    H   101.5(14)     15_556   31_656 ?
  D    D    H   101.5(10)     15_556   32_666 ?
  D    D    D   109.9(15)     16_656   17_666 ?
  D    D    H   85(6)         16_656   18_665 ?
  D    D    H   35(7)         16_656   19_565 ?
  D    D    H   35(7)         16_656   20_565 ?
  D    D    H   95.1(13)      16_656   21_566 ?
  D    D    H   4.4(10)       16_656   22_666 ?
  D    D    H   104.3(16)     16_656   23_676 ?
  D    D    H   96.4(14)      16_656   24_456 ?
  D    D    H   5.1(10)       16_656   25_556 ?
  D    D    H   103.3(14)     16_656   26_566 ?
  D    D    H   101.4(14)     16_656   27_556 ?
  D    D    H   0.1(10)       16_656   28_656 ?
  D    D    H   109.9(15)     16_656   29_666 ?
  D    D    H   101.5(14)     16_656   30_556 ?
  D    D    H   109.9(15)     16_656   32_666 ?
  D    D    H   139(5)        17_666   18_665 ?
  D    D    H   145(7)        17_666   19_565 ?
  D    D    H   145(7)        17_666   20_565 ?
  D    D    H   107.8(10)     17_666   21_566 ?
  D    D    H   114.3(15)     17_666   22_666 ?
  D    D    H   5.6(8)        17_666   23_676 ?
  D    D    H   103.4(11)     17_666   24_456 ?
  D    D    H   108.4(15)     17_666   25_556 ?
  D    D    H   8.4(8)        17_666   26_566 ?
  D    D    H   101.5(10)     17_666   27_556 ?
  D    D    H   110.0(15)     17_666   28_656 ?
  D    D    H   0.1(8)        17_666   29_666 ?
  D    D    H   101.5(10)     17_666   30_556 ?
  D    D    H   109.9(15)     17_666   31_656 ?
  H    D    H   60(8)         18_665   19_565 ?
  H    D    H   59(8)         18_665   20_565 ?
  H    D    H   31(4)         18_665   21_566 ?
  H    D    H   82(6)         18_665   22_666 ?
  H    D    H   140(5)        18_665   23_676 ?
  H    D    H   35(4)         18_665   24_456 ?
  H    D    H   90(6)         18_665   25_556 ?
  H    D    H   145(5)        18_665   26_566 ?
  H    D    H   37(5)         18_665   27_556 ?
  H    D    H   85(6)         18_665   28_656 ?
  H    D    H   139(5)        18_665   29_666 ?
  H    D    H   37(5)         18_665   30_556 ?
  H    D    H   85(6)         18_665   31_656 ?
  H    D    H   139(5)        18_665   32_666 ?
  H    D    H   1(7)          19_565   20_565 ?
  H    D    H   83(6)         19_565   21_566 ?
  H    D    H   30(7)         19_565   22_666 ?
  H    D    H   139(7)        19_565   23_676 ?
  H    D    H   86(6)         19_565   24_456 ?
  H    D    H   36(7)         19_565   25_556 ?
  H    D    H   138(6)        19_565   26_566 ?
  H    D    H   90(6)         19_565   27_556 ?
  H    D    H   35(7)         19_565   28_656 ?
  H    D    H   145(7)        19_565   29_666 ?
  H    D    H   91(6)         19_565   30_556 ?
  H    D    H   35(7)         19_565   31_656 ?
  H    D    H   145(7)        19_565   32_666 ?
  H    D    H   82(6)         20_565   21_566 ?
  H    D    H   31(7)         20_565   22_666 ?
  H    D    H   139(7)        20_565   23_676 ?
  H    D    H   86(6)         20_565   24_456 ?
  H    D    H   37(7)         20_565   25_556 ?
  H    D    H   138(6)        20_565   26_566 ?
  H    D    H   90(6)         20_565   27_556 ?
  H    D    H   35(7)         20_565   28_656 ?
  H    D    H   145(7)        20_565   29_666 ?
  H    D    H   90(6)         20_565   30_556 ?
  H    D    H   35(7)         20_565   31_656 ?
  H    D    H   145(7)        20_565   32_666 ?
  H    D    H   93.5(12)      21_566   22_666 ?
  H    D    H   108.9(11)     21_566   23_676 ?
  H    D    H   4.4(7)        21_566   24_456 ?
  H    D    H   100.1(13)     21_566   25_556 ?
  H    D    H   114.4(10)     21_566   26_566 ?
  H    D    H   7.6(7)        21_566   27_556 ?
  H    D    H   95.0(13)      21_566   28_656 ?
  H    D    H   107.7(10)     21_566   29_666 ?
  H    D    H   7.6(7)        21_566   30_556 ?
  H    D    H   95.1(13)      21_566   31_656 ?
  H    D    H   107.8(10)     21_566   32_666 ?
  H    D    H   108.7(15)     22_666   23_676 ?
  H    D    H   95.1(14)      22_666   24_456 ?
  H    D    H   7.6(10)       22_666   25_556 ?
  H    D    H   107.7(14)     22_666   26_566 ?
  H    D    H   100.1(13)     22_666   27_556 ?
  H    D    H   4.3(10)       22_666   28_656 ?
  H    D    H   114.3(15)     22_666   29_666 ?
  H    D    H   100.2(13)     22_666   30_556 ?
  H    D    H   4.4(10)       22_666   31_656 ?
  H    D    H   114.3(15)     22_666   32_666 ?
  H    D    H   104.5(11)     23_676   24_456 ?
  H    D    H   102.8(15)     23_676   25_556 ?
  H    D    H   5.5(8)        23_676   26_566 ?
  H    D    H   103.1(11)     23_676   27_556 ?
  H    D    H   104.4(16)     23_676   28_656 ?
  H    D    H   5.6(8)        23_676   29_666 ?
  H    D    H   103.0(11)     23_676   30_556 ?
  H    D    H   104.3(16)     23_676   31_656 ?
  H    D    H   5.6(8)        23_676   32_666 ?
  H    D    H   101.4(14)     24_456   25_556 ?
  H    D    H   110.0(10)     24_456   26_566 ?
  H    D    H   5.0(7)        24_456   27_556 ?
  H    D    H   96.3(14)      24_456   28_656 ?
  H    D    H   103.3(11)     24_456   29_666 ?
  H    D    H   5.1(7)        24_456   30_556 ?
  H    D    H   96.4(14)      24_456   31_656 ?
  H    D    H   103.4(11)     24_456   32_666 ?
  H    D    H   101.4(14)     25_556   26_566 ?
  H    D    H   106.5(14)     25_556   27_556 ?
  H    D    H   5.1(10)       25_556   28_656 ?
  H    D    H   108.4(15)     25_556   29_666 ?
  H    D    H   106.5(14)     25_556   30_556 ?
  H    D    H   5.1(10)       25_556   31_656 ?
  H    D    H   108.4(15)     25_556   32_666 ?
  H    D    H   108.5(10)     26_566   27_556 ?
  H    D    H   103.4(14)     26_566   28_656 ?
  H    D    H   8.5(8)        26_566   29_666 ?
  H    D    H   108.5(10)     26_566   30_556 ?
  H    D    H   103.3(14)     26_566   31_656 ?
  H    D    H   8.4(8)        26_566   32_666 ?
  H    D    H   101.4(14)     27_556   28_656 ?
  H    D    H   101.4(10)     27_556   29_666 ?
  H    D    H   0.0(7)        27_556   30_556 ?
  H    D    H   101.4(14)     27_556   31_656 ?
  H    D    H   101.5(10)     27_556   32_666 ?
  H    D    H   110.0(15)     28_656   29_666 ?
  H    D    H   101.4(14)     28_656   30_556 ?
  H    D    H   0.1(10)       28_656   31_656 ?
  H    D    H   110.0(15)     28_656   32_666 ?
  H    D    H   101.4(10)     29_666   30_556 ?
  H    D    H   109.9(15)     29_666   31_656 ?
  H    D    H   0.1(8)        29_666   32_666 ?
  H    D    H   101.5(14)     30_556   31_656 ?
  H    D    H   101.5(10)     30_556   32_666 ?
  H    D    H   109.9(15)     31_656   32_666 ?
  O    H    O   146.6(5)           .    2_676 ?
  O    H    D   81(3)              .    3_665 ?
  O    H    D   81(5)              .    4_565 ?
  O    H    D   81(5)              .    5_565 ?
  O    H    D   105.8(9)           .    6_566 ?
  O    H    D   105.6(13)          .    7_666 ?
  O    H    D   128.7(11)          .    8_676 ?
  O    H    D   109.2(10)          .    9_456 ?
  O    H    D   107.0(13)          .   10_556 ?
  O    H    D   125.0(10)          .   11_566 ?
  O    H    D   107.1(10)          .   12_556 ?
  O    H    D   109.0(13)          .   13_656 ?
  O    H    D   125.1(11)          .   14_666 ?
  O    H    D   107.2(10)          .   15_556 ?
  O    H    D   109.0(13)          .   16_656 ?
  O    H    D   125.0(11)          .   17_666 ?
  O    H    H   81(3)              .   18_665 ?
  O    H    H   81(5)              .   19_565 ?
  O    H    H   81(5)              .   20_565 ?
  O    H    H   105.8(9)           .   21_566 ?
  O    H    H   105.6(13)          .   22_666 ?
  O    H    H   128.7(11)          .   23_676 ?
  O    H    H   109.2(10)          .   24_456 ?
  O    H    H   107.0(13)          .   25_556 ?
  O    H    H   125.0(10)          .   26_566 ?
  O    H    H   107.1(10)          .   27_556 ?
  O    H    H   109.0(13)          .   28_656 ?
  O    H    H   125.1(11)          .   29_666 ?
  O    H    H   107.2(10)          .   30_556 ?
  O    H    H   109.0(13)          .   31_656 ?
  O    H    H   125.0(11)          .   32_666 ?
  O    H    D   127(4)         2_676    3_665 ?
  O    H    D   126(6)         2_676    4_565 ?
  O    H    D   127(6)         2_676    5_565 ?
  O    H    D   97.0(6)        2_676    6_566 ?
  O    H    D   96.9(10)       2_676    7_666 ?
  O    H    D   17.9(6)        2_676    8_676 ?
  O    H    D   92.7(7)        2_676    9_456 ?
  O    H    D   92.4(10)       2_676   10_556 ?
  O    H    D   21.8(6)        2_676   11_566 ?
  O    H    D   92.5(7)        2_676   12_556 ?
  O    H    D   92.7(10)       2_676   13_656 ?
  O    H    D   21.8(6)        2_676   14_666 ?
  O    H    D   92.5(7)        2_676   15_556 ?
  O    H    D   92.7(10)       2_676   16_656 ?
  O    H    D   21.8(6)        2_676   17_666 ?
  O    H    H   127(4)         2_676   18_665 ?
  O    H    H   126(6)         2_676   19_565 ?
  O    H    H   127(6)         2_676   20_565 ?
  O    H    H   97.0(6)        2_676   21_566 ?
  O    H    H   96.9(10)       2_676   22_666 ?
  O    H    H   17.9(6)        2_676   23_676 ?
  O    H    H   92.7(7)        2_676   24_456 ?
  O    H    H   92.4(10)       2_676   25_556 ?
  O    H    H   21.8(6)        2_676   26_566 ?
  O    H    H   92.5(7)        2_676   27_556 ?
  O    H    H   92.7(10)       2_676   28_656 ?
  O    H    H   21.8(6)        2_676   29_666 ?
  O    H    H   92.5(7)        2_676   30_556 ?
  O    H    H   92.7(10)       2_676   31_656 ?
  O    H    H   21.8(6)        2_676   32_666 ?
  D    H    D   60(8)          3_665    4_565 ?
  D    H    D   59(8)          3_665    5_565 ?
  D    H    D   31(4)          3_665    6_566 ?
  D    H    D   82(6)          3_665    7_666 ?
  D    H    D   140(5)         3_665    8_676 ?
  D    H    D   35(4)          3_665    9_456 ?
  D    H    D   90(6)          3_665   10_556 ?
  D    H    D   145(5)         3_665   11_566 ?
  D    H    D   37(5)          3_665   12_556 ?
  D    H    D   85(6)          3_665   13_656 ?
  D    H    D   139(5)         3_665   14_666 ?
  D    H    D   37(5)          3_665   15_556 ?
  D    H    D   85(6)          3_665   16_656 ?
  D    H    D   139(5)         3_665   17_666 ?
  D    H    H   60(8)          3_665   19_565 ?
  D    H    H   59(8)          3_665   20_565 ?
  D    H    H   31(4)          3_665   21_566 ?
  D    H    H   82(6)          3_665   22_666 ?
  D    H    H   140(5)         3_665   23_676 ?
  D    H    H   35(4)          3_665   24_456 ?
  D    H    H   90(6)          3_665   25_556 ?
  D    H    H   145(5)         3_665   26_566 ?
  D    H    H   37(5)          3_665   27_556 ?
  D    H    H   85(6)          3_665   28_656 ?
  D    H    H   139(5)         3_665   29_666 ?
  D    H    H   37(5)          3_665   30_556 ?
  D    H    H   85(6)          3_665   31_656 ?
  D    H    H   139(5)         3_665   32_666 ?
  D    H    D   1(7)           4_565    5_565 ?
  D    H    D   83(6)          4_565    6_566 ?
  D    H    D   30(7)          4_565    7_666 ?
  D    H    D   139(7)         4_565    8_676 ?
  D    H    D   86(6)          4_565    9_456 ?
  D    H    D   36(7)          4_565   10_556 ?
  D    H    D   138(6)         4_565   11_566 ?
  D    H    D   90(6)          4_565   12_556 ?
  D    H    D   35(7)          4_565   13_656 ?
  D    H    D   145(7)         4_565   14_666 ?
  D    H    D   91(6)          4_565   15_556 ?
  D    H    D   35(7)          4_565   16_656 ?
  D    H    D   145(7)         4_565   17_666 ?
  D    H    H   60(8)          4_565   18_665 ?
  D    H    H   1(7)           4_565   20_565 ?
  D    H    H   83(6)          4_565   21_566 ?
  D    H    H   30(7)          4_565   22_666 ?
  D    H    H   139(7)         4_565   23_676 ?
  D    H    H   86(6)          4_565   24_456 ?
  D    H    H   36(7)          4_565   25_556 ?
  D    H    H   138(6)         4_565   26_566 ?
  D    H    H   90(6)          4_565   27_556 ?
  D    H    H   35(7)          4_565   28_656 ?
  D    H    H   145(7)         4_565   29_666 ?
  D    H    H   91(6)          4_565   30_556 ?
  D    H    H   35(7)          4_565   31_656 ?
  D    H    H   145(7)         4_565   32_666 ?
  D    H    D   82(6)          5_565    6_566 ?
  D    H    D   31(7)          5_565    7_666 ?
  D    H    D   139(7)         5_565    8_676 ?
  D    H    D   86(6)          5_565    9_456 ?
  D    H    D   37(7)          5_565   10_556 ?
  D    H    D   138(6)         5_565   11_566 ?
  D    H    D   90(6)          5_565   12_556 ?
  D    H    D   35(7)          5_565   13_656 ?
  D    H    D   145(7)         5_565   14_666 ?
  D    H    D   90(6)          5_565   15_556 ?
  D    H    D   35(7)          5_565   16_656 ?
  D    H    D   145(7)         5_565   17_666 ?
  D    H    H   59(8)          5_565   18_665 ?
  D    H    H   1(7)           5_565   19_565 ?
  D    H    H   82(6)          5_565   21_566 ?
  D    H    H   31(7)          5_565   22_666 ?
  D    H    H   139(7)         5_565   23_676 ?
  D    H    H   86(6)          5_565   24_456 ?
  D    H    H   37(7)          5_565   25_556 ?
  D    H    H   138(6)         5_565   26_566 ?
  D    H    H   90(6)          5_565   27_556 ?
  D    H    H   35(7)          5_565   28_656 ?
  D    H    H   145(7)         5_565   29_666 ?
  D    H    H   90(6)          5_565   30_556 ?
  D    H    H   35(7)          5_565   31_656 ?
  D    H    H   145(7)         5_565   32_666 ?
  D    H    D   93.5(12)       6_566    7_666 ?
  D    H    D   108.9(11)      6_566    8_676 ?
  D    H    D   4.4(7)         6_566    9_456 ?
  D    H    D   100.1(13)      6_566   10_556 ?
  D    H    D   114.4(10)      6_566   11_566 ?
  D    H    D   7.6(7)         6_566   12_556 ?
  D    H    D   95.0(13)       6_566   13_656 ?
  D    H    D   107.7(10)      6_566   14_666 ?
  D    H    D   7.6(7)         6_566   15_556 ?
  D    H    D   95.1(13)       6_566   16_656 ?
  D    H    D   107.8(10)      6_566   17_666 ?
  D    H    H   31(4)          6_566   18_665 ?
  D    H    H   83(6)          6_566   19_565 ?
  D    H    H   82(6)          6_566   20_565 ?
  D    H    H   93.5(12)       6_566   22_666 ?
  D    H    H   108.9(11)      6_566   23_676 ?
  D    H    H   4.4(7)         6_566   24_456 ?
  D    H    H   100.1(13)      6_566   25_556 ?
  D    H    H   114.4(10)      6_566   26_566 ?
  D    H    H   7.6(7)         6_566   27_556 ?
  D    H    H   95.0(13)       6_566   28_656 ?
  D    H    H   107.7(10)      6_566   29_666 ?
  D    H    H   7.6(7)         6_566   30_556 ?
  D    H    H   95.1(13)       6_566   31_656 ?
  D    H    H   107.8(10)      6_566   32_666 ?
  D    H    D   108.7(15)      7_666    8_676 ?
  D    H    D   95.1(14)       7_666    9_456 ?
  D    H    D   7.6(10)        7_666   10_556 ?
  D    H    D   107.7(14)      7_666   11_566 ?
  D    H    D   100.1(13)      7_666   12_556 ?
  D    H    D   4.3(10)        7_666   13_656 ?
  D    H    D   114.3(15)      7_666   14_666 ?
  D    H    D   100.2(13)      7_666   15_556 ?
  D    H    D   4.4(10)        7_666   16_656 ?
  D    H    D   114.3(15)      7_666   17_666 ?
  D    H    H   82(6)          7_666   18_665 ?
  D    H    H   30(7)          7_666   19_565 ?
  D    H    H   31(7)          7_666   20_565 ?
  D    H    H   93.5(12)       7_666   21_566 ?
  D    H    H   108.7(15)      7_666   23_676 ?
  D    H    H   95.1(14)       7_666   24_456 ?
  D    H    H   7.6(10)        7_666   25_556 ?
  D    H    H   107.7(14)      7_666   26_566 ?
  D    H    H   100.1(13)      7_666   27_556 ?
  D    H    H   4.3(10)        7_666   28_656 ?
  D    H    H   114.3(15)      7_666   29_666 ?
  D    H    H   100.2(13)      7_666   30_556 ?
  D    H    H   4.4(10)        7_666   31_656 ?
  D    H    H   114.3(15)      7_666   32_666 ?
  D    H    D   104.5(11)      8_676    9_456 ?
  D    H    D   102.8(15)      8_676   10_556 ?
  D    H    D   5.5(8)         8_676   11_566 ?
  D    H    D   103.1(11)      8_676   12_556 ?
  D    H    D   104.4(16)      8_676   13_656 ?
  D    H    D   5.6(8)         8_676   14_666 ?
  D    H    D   103.0(11)      8_676   15_556 ?
  D    H    D   104.3(16)      8_676   16_656 ?
  D    H    D   5.6(8)         8_676   17_666 ?
  D    H    H   140(5)         8_676   18_665 ?
  D    H    H   139(7)         8_676   19_565 ?
  D    H    H   139(7)         8_676   20_565 ?
  D    H    H   108.9(11)      8_676   21_566 ?
  D    H    H   108.7(15)      8_676   22_666 ?
  D    H    H   104.5(11)      8_676   24_456 ?
  D    H    H   102.8(15)      8_676   25_556 ?
  D    H    H   5.5(8)         8_676   26_566 ?
  D    H    H   103.1(11)      8_676   27_556 ?
  D    H    H   104.4(16)      8_676   28_656 ?
  D    H    H   5.6(8)         8_676   29_666 ?
  D    H    H   103.0(11)      8_676   30_556 ?
  D    H    H   104.3(16)      8_676   31_656 ?
  D    H    H   5.6(8)         8_676   32_666 ?
  D    H    D   101.4(14)      9_456   10_556 ?
  D    H    D   110.0(10)      9_456   11_566 ?
  D    H    D   5.0(7)         9_456   12_556 ?
  D    H    D   96.3(14)       9_456   13_656 ?
  D    H    D   103.3(11)      9_456   14_666 ?
  D    H    D   5.1(7)         9_456   15_556 ?
  D    H    D   96.4(14)       9_456   16_656 ?
  D    H    D   103.4(11)      9_456   17_666 ?
  D    H    H   35(4)          9_456   18_665 ?
  D    H    H   86(6)          9_456   19_565 ?
  D    H    H   86(6)          9_456   20_565 ?
  D    H    H   4.4(7)         9_456   21_566 ?
  D    H    H   95.1(14)       9_456   22_666 ?
  D    H    H   104.5(11)      9_456   23_676 ?
  D    H    H   101.4(14)      9_456   25_556 ?
  D    H    H   110.0(10)      9_456   26_566 ?
  D    H    H   5.0(7)         9_456   27_556 ?
  D    H    H   96.3(14)       9_456   28_656 ?
  D    H    H   103.3(11)      9_456   29_666 ?
  D    H    H   5.1(7)         9_456   30_556 ?
  D    H    H   96.4(14)       9_456   31_656 ?
  D    H    H   103.4(11)      9_456   32_666 ?
  D    H    D   101.4(14)     10_556   11_566 ?
  D    H    D   106.5(14)     10_556   12_556 ?
  D    H    D   5.1(10)       10_556   13_656 ?
  D    H    D   108.4(15)     10_556   14_666 ?
  D    H    D   106.5(14)     10_556   15_556 ?
  D    H    D   5.1(10)       10_556   16_656 ?
  D    H    D   108.4(15)     10_556   17_666 ?
  D    H    H   90(6)         10_556   18_665 ?
  D    H    H   36(7)         10_556   19_565 ?
  D    H    H   37(7)         10_556   20_565 ?
  D    H    H   100.1(13)     10_556   21_566 ?
  D    H    H   7.6(10)       10_556   22_666 ?
  D    H    H   102.8(15)     10_556   23_676 ?
  D    H    H   101.4(14)     10_556   24_456 ?
  D    H    H   101.4(14)     10_556   26_566 ?
  D    H    H   106.5(14)     10_556   27_556 ?
  D    H    H   5.1(10)       10_556   28_656 ?
  D    H    H   108.4(15)     10_556   29_666 ?
  D    H    H   106.5(14)     10_556   30_556 ?
  D    H    H   5.1(10)       10_556   31_656 ?
  D    H    H   108.4(15)     10_556   32_666 ?
  D    H    D   108.5(10)     11_566   12_556 ?
  D    H    D   103.4(14)     11_566   13_656 ?
  D    H    D   8.5(8)        11_566   14_666 ?
  D    H    D   108.5(10)     11_566   15_556 ?
  D    H    D   103.3(14)     11_566   16_656 ?
  D    H    D   8.4(8)        11_566   17_666 ?
  D    H    H   145(5)        11_566   18_665 ?
  D    H    H   138(6)        11_566   19_565 ?
  D    H    H   138(6)        11_566   20_565 ?
  D    H    H   114.4(10)     11_566   21_566 ?
  D    H    H   107.7(14)     11_566   22_666 ?
  D    H    H   5.5(8)        11_566   23_676 ?
  D    H    H   110.0(10)     11_566   24_456 ?
  D    H    H   101.4(14)     11_566   25_556 ?
  D    H    H   108.5(10)     11_566   27_556 ?
  D    H    H   103.4(14)     11_566   28_656 ?
  D    H    H   8.5(8)        11_566   29_666 ?
  D    H    H   108.5(10)     11_566   30_556 ?
  D    H    H   103.3(14)     11_566   31_656 ?
  D    H    H   8.4(8)        11_566   32_666 ?
  D    H    D   101.4(14)     12_556   13_656 ?
  D    H    D   101.4(10)     12_556   14_666 ?
  D    H    D   0.0(7)        12_556   15_556 ?
  D    H    D   101.4(14)     12_556   16_656 ?
  D    H    D   101.5(10)     12_556   17_666 ?
  D    H    H   37(5)         12_556   18_665 ?
  D    H    H   90(6)         12_556   19_565 ?
  D    H    H   90(6)         12_556   20_565 ?
  D    H    H   7.6(7)        12_556   21_566 ?
  D    H    H   100.1(13)     12_556   22_666 ?
  D    H    H   103.1(11)     12_556   23_676 ?
  D    H    H   5.0(7)        12_556   24_456 ?
  D    H    H   106.5(14)     12_556   25_556 ?
  D    H    H   108.5(10)     12_556   26_566 ?
  D    H    H   101.4(14)     12_556   28_656 ?
  D    H    H   101.4(10)     12_556   29_666 ?
  D    H    H   0.0(7)        12_556   30_556 ?
  D    H    H   101.4(14)     12_556   31_656 ?
  D    H    H   101.5(10)     12_556   32_666 ?
  D    H    D   110.0(15)     13_656   14_666 ?
  D    H    D   101.4(14)     13_656   15_556 ?
  D    H    D   0.1(10)       13_656   16_656 ?
  D    H    D   110.0(15)     13_656   17_666 ?
  D    H    H   85(6)         13_656   18_665 ?
  D    H    H   35(7)         13_656   19_565 ?
  D    H    H   35(7)         13_656   20_565 ?
  D    H    H   95.0(13)      13_656   21_566 ?
  D    H    H   4.3(10)       13_656   22_666 ?
  D    H    H   104.4(16)     13_656   23_676 ?
  D    H    H   96.3(14)      13_656   24_456 ?
  D    H    H   5.1(10)       13_656   25_556 ?
  D    H    H   103.4(14)     13_656   26_566 ?
  D    H    H   101.4(14)     13_656   27_556 ?
  D    H    H   110.0(15)     13_656   29_666 ?
  D    H    H   101.4(14)     13_656   30_556 ?
  D    H    H   0.1(10)       13_656   31_656 ?
  D    H    H   110.0(15)     13_656   32_666 ?
  D    H    D   101.4(10)     14_666   15_556 ?
  D    H    D   109.9(15)     14_666   16_656 ?
  D    H    D   0.1(8)        14_666   17_666 ?
  D    H    H   139(5)        14_666   18_665 ?
  D    H    H   145(7)        14_666   19_565 ?
  D    H    H   145(7)        14_666   20_565 ?
  D    H    H   107.7(10)     14_666   21_566 ?
  D    H    H   114.3(15)     14_666   22_666 ?
  D    H    H   5.6(8)        14_666   23_676 ?
  D    H    H   103.3(11)     14_666   24_456 ?
  D    H    H   108.4(15)     14_666   25_556 ?
  D    H    H   8.5(8)        14_666   26_566 ?
  D    H    H   101.4(10)     14_666   27_556 ?
  D    H    H   110.0(15)     14_666   28_656 ?
  D    H    H   101.4(10)     14_666   30_556 ?
  D    H    H   109.9(15)     14_666   31_656 ?
  D    H    H   0.1(8)        14_666   32_666 ?
  D    H    D   101.5(14)     15_556   16_656 ?
  D    H    D   101.5(10)     15_556   17_666 ?
  D    H    H   37(5)         15_556   18_665 ?
  D    H    H   91(6)         15_556   19_565 ?
  D    H    H   90(6)         15_556   20_565 ?
  D    H    H   7.6(7)        15_556   21_566 ?
  D    H    H   100.2(13)     15_556   22_666 ?
  D    H    H   103.0(11)     15_556   23_676 ?
  D    H    H   5.1(7)        15_556   24_456 ?
  D    H    H   106.5(14)     15_556   25_556 ?
  D    H    H   108.5(10)     15_556   26_566 ?
  D    H    H   0.0(7)        15_556   27_556 ?
  D    H    H   101.4(14)     15_556   28_656 ?
  D    H    H   101.4(10)     15_556   29_666 ?
  D    H    H   101.5(14)     15_556   31_656 ?
  D    H    H   101.5(10)     15_556   32_666 ?
  D    H    D   109.9(15)     16_656   17_666 ?
  D    H    H   85(6)         16_656   18_665 ?
  D    H    H   35(7)         16_656   19_565 ?
  D    H    H   35(7)         16_656   20_565 ?
  D    H    H   95.1(13)      16_656   21_566 ?
  D    H    H   4.4(10)       16_656   22_666 ?
  D    H    H   104.3(16)     16_656   23_676 ?
  D    H    H   96.4(14)      16_656   24_456 ?
  D    H    H   5.1(10)       16_656   25_556 ?
  D    H    H   103.3(14)     16_656   26_566 ?
  D    H    H   101.4(14)     16_656   27_556 ?
  D    H    H   0.1(10)       16_656   28_656 ?
  D    H    H   109.9(15)     16_656   29_666 ?
  D    H    H   101.5(14)     16_656   30_556 ?
  D    H    H   109.9(15)     16_656   32_666 ?
  D    H    H   139(5)        17_666   18_665 ?
  D    H    H   145(7)        17_666   19_565 ?
  D    H    H   145(7)        17_666   20_565 ?
  D    H    H   107.8(10)     17_666   21_566 ?
  D    H    H   114.3(15)     17_666   22_666 ?
  D    H    H   5.6(8)        17_666   23_676 ?
  D    H    H   103.4(11)     17_666   24_456 ?
  D    H    H   108.4(15)     17_666   25_556 ?
  D    H    H   8.4(8)        17_666   26_566 ?
  D    H    H   101.5(10)     17_666   27_556 ?
  D    H    H   110.0(15)     17_666   28_656 ?
  D    H    H   0.1(8)        17_666   29_666 ?
  D    H    H   101.5(10)     17_666   30_556 ?
  D    H    H   109.9(15)     17_666   31_656 ?
  H    H    H   60(8)         18_665   19_565 ?
  H    H    H   59(8)         18_665   20_565 ?
  H    H    H   31(4)         18_665   21_566 ?
  H    H    H   82(6)         18_665   22_666 ?
  H    H    H   140(5)        18_665   23_676 ?
  H    H    H   35(4)         18_665   24_456 ?
  H    H    H   90(6)         18_665   25_556 ?
  H    H    H   145(5)        18_665   26_566 ?
  H    H    H   37(5)         18_665   27_556 ?
  H    H    H   85(6)         18_665   28_656 ?
  H    H    H   139(5)        18_665   29_666 ?
  H    H    H   37(5)         18_665   30_556 ?
  H    H    H   85(6)         18_665   31_656 ?
  H    H    H   139(5)        18_665   32_666 ?
  H    H    H   1(7)          19_565   20_565 ?
  H    H    H   83(6)         19_565   21_566 ?
  H    H    H   30(7)         19_565   22_666 ?
  H    H    H   139(7)        19_565   23_676 ?
  H    H    H   86(6)         19_565   24_456 ?
  H    H    H   36(7)         19_565   25_556 ?
  H    H    H   138(6)        19_565   26_566 ?
  H    H    H   90(6)         19_565   27_556 ?
  H    H    H   35(7)         19_565   28_656 ?
  H    H    H   145(7)        19_565   29_666 ?
  H    H    H   91(6)         19_565   30_556 ?
  H    H    H   35(7)         19_565   31_656 ?
  H    H    H   145(7)        19_565   32_666 ?
  H    H    H   82(6)         20_565   21_566 ?
  H    H    H   31(7)         20_565   22_666 ?
  H    H    H   139(7)        20_565   23_676 ?
  H    H    H   86(6)         20_565   24_456 ?
  H    H    H   37(7)         20_565   25_556 ?
  H    H    H   138(6)        20_565   26_566 ?
  H    H    H   90(6)         20_565   27_556 ?
  H    H    H   35(7)         20_565   28_656 ?
  H    H    H   145(7)        20_565   29_666 ?
  H    H    H   90(6)         20_565   30_556 ?
  H    H    H   35(7)         20_565   31_656 ?
  H    H    H   145(7)        20_565   32_666 ?
  H    H    H   93.5(12)      21_566   22_666 ?
  H    H    H   108.9(11)     21_566   23_676 ?
  H    H    H   4.4(7)        21_566   24_456 ?
  H    H    H   100.1(13)     21_566   25_556 ?
  H    H    H   114.4(10)     21_566   26_566 ?
  H    H    H   7.6(7)        21_566   27_556 ?
  H    H    H   95.0(13)      21_566   28_656 ?
  H    H    H   107.7(10)     21_566   29_666 ?
  H    H    H   7.6(7)        21_566   30_556 ?
  H    H    H   95.1(13)      21_566   31_656 ?
  H    H    H   107.8(10)     21_566   32_666 ?
  H    H    H   108.7(15)     22_666   23_676 ?
  H    H    H   95.1(14)      22_666   24_456 ?
  H    H    H   7.6(10)       22_666   25_556 ?
  H    H    H   107.7(14)     22_666   26_566 ?
  H    H    H   100.1(13)     22_666   27_556 ?
  H    H    H   4.3(10)       22_666   28_656 ?
  H    H    H   114.3(15)     22_666   29_666 ?
  H    H    H   100.2(13)     22_666   30_556 ?
  H    H    H   4.4(10)       22_666   31_656 ?
  H    H    H   114.3(15)     22_666   32_666 ?
  H    H    H   104.5(11)     23_676   24_456 ?
  H    H    H   102.8(15)     23_676   25_556 ?
  H    H    H   5.5(8)        23_676   26_566 ?
  H    H    H   103.1(11)     23_676   27_556 ?
  H    H    H   104.4(16)     23_676   28_656 ?
  H    H    H   5.6(8)        23_676   29_666 ?
  H    H    H   103.0(11)     23_676   30_556 ?
  H    H    H   104.3(16)     23_676   31_656 ?
  H    H    H   5.6(8)        23_676   32_666 ?
  H    H    H   101.4(14)     24_456   25_556 ?
  H    H    H   110.0(10)     24_456   26_566 ?
  H    H    H   5.0(7)        24_456   27_556 ?
  H    H    H   96.3(14)      24_456   28_656 ?
  H    H    H   103.3(11)     24_456   29_666 ?
  H    H    H   5.1(7)        24_456   30_556 ?
  H    H    H   96.4(14)      24_456   31_656 ?
  H    H    H   103.4(11)     24_456   32_666 ?
  H    H    H   101.4(14)     25_556   26_566 ?
  H    H    H   106.5(14)     25_556   27_556 ?
  H    H    H   5.1(10)       25_556   28_656 ?
  H    H    H   108.4(15)     25_556   29_666 ?
  H    H    H   106.5(14)     25_556   30_556 ?
  H    H    H   5.1(10)       25_556   31_656 ?
  H    H    H   108.4(15)     25_556   32_666 ?
  H    H    H   108.5(10)     26_566   27_556 ?
  H    H    H   103.4(14)     26_566   28_656 ?
  H    H    H   8.5(8)        26_566   29_666 ?
  H    H    H   108.5(10)     26_566   30_556 ?
  H    H    H   103.3(14)     26_566   31_656 ?
  H    H    H   8.4(8)        26_566   32_666 ?
  H    H    H   101.4(14)     27_556   28_656 ?
  H    H    H   101.4(10)     27_556   29_666 ?
  H    H    H   0.0(7)        27_556   30_556 ?
  H    H    H   101.4(14)     27_556   31_656 ?
  H    H    H   101.5(10)     27_556   32_666 ?
  H    H    H   110.0(15)     28_656   29_666 ?
  H    H    H   101.4(14)     28_656   30_556 ?
  H    H    H   0.1(10)       28_656   31_656 ?
  H    H    H   110.0(15)     28_656   32_666 ?
  H    H    H   101.4(10)     29_666   30_556 ?
  H    H    H   109.9(15)     29_666   31_656 ?
  H    H    H   0.1(8)        29_666   32_666 ?
  H    H    H   101.5(14)     30_556   31_656 ?
  H    H    H   101.5(10)     30_556   32_666 ?
  H    H    H   109.9(15)     31_656   32_666 ?
 
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
data_Mg(OH)2                       
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             ?
_chemical_formula_weight          ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P -3 m 1'
_symmetry_space_group_name_Hall      '-P 3 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'y,x,-z'
'-x+y,-x,z'
'-x,-x+y,-z'
'x-y,-y,-z'
'-x,-y,-z'
'y,-x+y,-z'
'-y,-x,z'
'x-y,x,-z'
'x,x-y,z'
'-x+y,y,z'
 
_cell_length_a                       3.1455(1)
_cell_length_b                       3.1455(1)
_cell_length_c                       4.7699(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         0.00000
_cell_formula_units_Z                1
_cell_measurement_temperature        ?
_cell_special_details
; ?
;# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        
 
_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location		     'Oak Ridge National Laboratory'
;
_pd_calibration_special_details      'Si standard'   # description of the method used
                                          # to calibrate the instrument
;
 
_diffrn_ambient_temperature          '295K'
_diffrn_source                       'nuclear reactor' 
_diffrn_radiation_type               'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength         1.11760
_diffrn_source_type                  'ORNL HFIR HB-2A'
 
_diffrn_radiation_monochromator      'Ge'
_diffrn_measurement_device_type      'neutron powder diffractometer'
_diffrn_measurement_method           'Debye Scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     '44 He-3 tube'
_diffrn_detector_type                '44 He-3 tube'
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
                                         # 'tof', 'fixed' or
                                         # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         1808
_pd_meas_2theta_range_min         10.50000
_pd_meas_2theta_range_max         131.91901
_pd_meas_2theta_range_inc         0.067230
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                6.2220
_pd_proc_ls_prof_wR_factor               7.8288
_pd_proc_ls_prof_wR_expected             3.2510
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               19.7151
_pd_proc_ls_prof_cwR_factor              16.8383
_pd_proc_ls_prof_cwR_expected             6.9924
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 5.7989
_pd_proc_ls_prof_echi2                5.9888
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 0.0000
_refine_ls_number_reflns                     0
_refine_ls_number_parameters                37
_refine_ls_number_restraints                 0
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min               10.5589
_pd_proc_2theta_range_max              131.9779
_pd_proc_2theta_range_inc              0.067230
_pd_proc_wavelength                    1.117600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Mg   0.00000     0.00000     0.00000     0.0120(10)  1.00000    Uiso MG  
 O   0.33333     0.66667     0.2170(15)  0.0076(5)   1.00006    Uiso O   
 H   0.375(9)    0.751(9)    0.423(3)    0.023(6)    0.33335    Uiso H   
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
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
Mg    O     2.090(4)      1_445 ?
Mg    O     2.090(4)      1_545 ?
Mg    O     2.090(4)          . ?
Mg    O     2.090(4)      7_555 ?
Mg    O     2.090(4)      7_565 ?
Mg    O     2.090(4)      7_665 ?
O     Mg    2.090(4)          . ?
O     Mg    2.090(4)      1_565 ?
O     Mg    2.090(4)      1_665 ?
O     H     1.009(17)         . ?
O     H     1.009(17)     2_665 ?
O     H     1.009(17)     3_565 ?
O     H     1.009(17)     6_565 ?
O     H     2.34(2)       7_676 ?
O     H     2.34(2)       8_456 ?
O     H     2.34(3)       9_656 ?
O     H     2.34(3)      12_656 ?
H     O     1.009(17)         . ?
H     O     2.34(2)       7_676 ?
H     H     0.40(3)       2_665 ?
H     H     0.40(4)       3_565 ?
H     H     0.40(4)       6_565 ?
H     H     2.21(3)       7_566 ?
H     H     2.21(5)       7_666 ?
H     H     1.54(3)       7_676 ?
H     H     1.86(3)       8_456 ?
H     H     2.17(5)       8_556 ?
H     H     1.86(3)       8_566 ?
H     H     2.17(3)       9_556 ?
H     H     1.86(5)       9_656 ?
H     H     1.86(3)       9_666 ?
H     H     2.17(3)      12_556 ?
H     H     1.86(5)      12_656 ?
H     H     1.86(3)      12_666 ?

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
  O   Mg    O   97.60(14)      1_445    2_545 ?
  O   Mg    O   97.60(14)      1_445    3_555 ?
  O   Mg    O   82.4(3)        1_445    4_555 ?
  O   Mg    O   82.4(3)        1_445    5_565 ?
  O   Mg    O   180.0(3)       1_445    6_665 ?
  O   Mg    O   97.60(14)      2_545    3_555 ?
  O   Mg    O   82.4(3)        2_545    4_555 ?
  O   Mg    O   180.0(3)       2_545    5_565 ?
  O   Mg    O   82.4(3)        2_545    6_665 ?
  O   Mg    O   180.0(3)       3_555    4_555 ?
  O   Mg    O   82.4(3)        3_555    5_565 ?
  O   Mg    O   82.4(3)        3_555    6_665 ?
  O   Mg    O   97.60(14)      4_555    5_565 ?
  O   Mg    O   97.60(14)      4_555    6_665 ?
  O   Mg    O   97.60(14)      5_565    6_665 ?
 Mg    O   Mg   97.60(14)          .    2_565 ?
 Mg    O   Mg   97.60(14)          .    3_665 ?
 Mg    O    H   132.8(18)          .    4_555 ?
 Mg    O    H   112.5(17)          .    5_665 ?
 Mg    O    H   112.6(17)          .    6_565 ?
 Mg    O    H   112.5(17)          .    7_565 ?
 Mg    O    H   162.4(12)          .    8_676 ?
 Mg    O    H   94.0(10)           .    9_456 ?
 Mg    O    H   93.9(9)            .   10_656 ?
 Mg    O    H   94.0(9)            .   11_656 ?
 Mg    O   Mg   97.60(14)      2_565    3_665 ?
 Mg    O    H   112(2)         2_565    4_555 ?
 Mg    O    H   113(2)         2_565    5_665 ?
 Mg    O    H   133(2)         2_565    6_565 ?
 Mg    O    H   133(2)         2_565    7_565 ?
 Mg    O    H   94.0(9)        2_565    8_676 ?
 Mg    O    H   93.9(9)        2_565    9_456 ?
 Mg    O    H   162.4(16)      2_565   10_656 ?
 Mg    O    H   162.4(16)      2_565   11_656 ?
 Mg    O    H   112.6(17)      3_665    4_555 ?
 Mg    O    H   132.8(18)      3_665    5_665 ?
 Mg    O    H   112.5(17)      3_665    6_565 ?
 Mg    O    H   112.6(17)      3_665    7_565 ?
 Mg    O    H   93.9(10)       3_665    8_676 ?
 Mg    O    H   162.4(12)      3_665    9_456 ?
 Mg    O    H   94.0(9)        3_665   10_656 ?
 Mg    O    H   93.9(9)        3_665   11_656 ?
  H    O    H   22.7(15)       4_555    5_665 ?
  H    O    H   22.7(17)       4_555    6_565 ?
  H    O    H   22.8(17)       4_555    7_565 ?
  H    O    H   29.6(16)       4_555    8_676 ?
  H    O    H   50.3(18)       4_555    9_456 ?
  H    O    H   50(2)          4_555   10_656 ?
  H    O    H   50(2)          4_555   11_656 ?
  H    O    H   22.7(17)       5_665    6_565 ?
  H    O    H   22.7(17)       5_665    7_565 ?
  H    O    H   50.4(18)       5_665    8_676 ?
  H    O    H   29.6(16)       5_665    9_456 ?
  H    O    H   50(2)          5_665   10_656 ?
  H    O    H   50(2)          5_665   11_656 ?
  H    O    H   0.2(14)        6_565    7_565 ?
  H    O    H   50.3(19)       6_565    8_676 ?
  H    O    H   50.4(19)       6_565    9_456 ?
  H    O    H   30(2)          6_565   10_656 ?
  H    O    H   30(2)          6_565   11_656 ?
  H    O    H   50.4(19)       7_565    8_676 ?
  H    O    H   50.3(19)       7_565    9_456 ?
  H    O    H   30(2)          7_565   10_656 ?
  H    O    H   30(2)          7_565   11_656 ?
  H    O    H   72.0(11)       8_676    9_456 ?
  H    O    H   72.0(15)       8_676   10_656 ?
  H    O    H   71.9(15)       8_676   11_656 ?
  H    O    H   72.0(15)       9_456   10_656 ?
  H    O    H   72.0(15)       9_456   11_656 ?
  H    O    H   0.1(9)        10_656   11_656 ?
  O    H    O   150.4(13)          .    2_676 ?
  O    H    H   79(5)              .    3_665 ?
  O    H    H   79(7)              .    4_565 ?
  O    H    H   79(7)              .    5_565 ?
  O    H    H   100.6(18)          .    6_566 ?
  O    H    H   100(2)             .    7_666 ?
  O    H    H   132(2)             .    8_676 ?
  O    H    H   105.1(20)          .    9_456 ?
  O    H    H   103(2)             .   10_556 ?
  O    H    H   126(2)             .   11_566 ?
  O    H    H   102.9(20)          .   12_556 ?
  O    H    H   105(3)             .   13_656 ?
  O    H    H   126(2)             .   14_666 ?
  O    H    H   102.9(20)          .   15_556 ?
  O    H    H   105(3)             .   16_656 ?
  O    H    H   126(2)             .   17_666 ?
  O    H    H   126(5)         2_676    3_665 ?
  O    H    H   126(7)         2_676    4_565 ?
  O    H    H   126(7)         2_676    5_565 ?
  O    H    H   100.2(12)      2_676    6_566 ?
  O    H    H   100.1(17)      2_676    7_666 ?
  O    H    H   18.8(13)       2_676    8_676 ?
  O    H    H   94.8(13)       2_676    9_456 ?
  O    H    H   94.0(18)       2_676   10_556 ?
  O    H    H   24.7(11)       2_676   11_566 ?
  O    H    H   94.1(13)       2_676   12_556 ?
  O    H    H   94.8(19)       2_676   13_656 ?
  O    H    H   24.6(12)       2_676   14_666 ?
  O    H    H   94.1(13)       2_676   15_556 ?
  O    H    H   94.7(19)       2_676   16_656 ?
  O    H    H   24.7(12)       2_676   17_666 ?
  H    H    H   60(10)         3_665    4_565 ?
  H    H    H   60(10)         3_665    5_565 ?
  H    H    H   27(6)          3_665    6_566 ?
  H    H    H   79(8)          3_665    7_666 ?
  H    H    H   140(7)         3_665    8_676 ?
  H    H    H   33(6)          3_665    9_456 ?
  H    H    H   90(8)          3_665   10_556 ?
  H    H    H   148(7)         3_665   11_566 ?
  H    H    H   36(6)          3_665   12_556 ?
  H    H    H   83(8)          3_665   13_656 ?
  H    H    H   138(7)         3_665   14_666 ?
  H    H    H   36(6)          3_665   15_556 ?
  H    H    H   84(8)          3_665   16_656 ?
  H    H    H   138(7)         3_665   17_666 ?
  H    H    H   0(9)           4_565    5_565 ?
  H    H    H   80(8)          4_565    6_566 ?
  H    H    H   27(9)          4_565    7_666 ?
  H    H    H   139(9)         4_565    8_676 ?
  H    H    H   84(8)          4_565    9_456 ?
  H    H    H   35(9)          4_565   10_556 ?
  H    H    H   137(9)         4_565   11_566 ?
  H    H    H   90(8)          4_565   12_556 ?
  H    H    H   32(8)          4_565   13_656 ?
  H    H    H   147(9)         4_565   14_666 ?
  H    H    H   90(8)          4_565   15_556 ?
  H    H    H   32(8)          4_565   16_656 ?
  H    H    H   147(9)         4_565   17_666 ?
  H    H    H   80(8)          5_565    6_566 ?
  H    H    H   27(9)          5_565    7_666 ?
  H    H    H   140(9)         5_565    8_676 ?
  H    H    H   84(8)          5_565    9_456 ?
  H    H    H   35(9)          5_565   10_556 ?
  H    H    H   137(9)         5_565   11_566 ?
  H    H    H   90(8)          5_565   12_556 ?
  H    H    H   32(8)          5_565   13_656 ?
  H    H    H   148(9)         5_565   14_666 ?
  H    H    H   90(8)          5_565   15_556 ?
  H    H    H   32(8)          5_565   16_656 ?
  H    H    H   148(9)         5_565   17_666 ?
  H    H    H   91(2)          6_566    7_666 ?
  H    H    H   113(2)         6_566    8_676 ?
  H    H    H   5.6(12)        6_566    9_456 ?
  H    H    H   100(2)         6_566   10_556 ?
  H    H    H   120.7(19)      6_566   11_566 ?
  H    H    H   10.4(12)       6_566   12_556 ?
  H    H    H   93(2)          6_566   13_656 ?
  H    H    H   111.0(19)      6_566   14_666 ?
  H    H    H   10.4(12)       6_566   15_556 ?
  H    H    H   93(2)          6_566   16_656 ?
  H    H    H   111.1(19)      6_566   17_666 ?
  H    H    H   113(3)         7_666    8_676 ?
  H    H    H   93(2)          7_666    9_456 ?
  H    H    H   10.4(17)       7_666   10_556 ?
  H    H    H   111(3)         7_666   11_566 ?
  H    H    H   100(2)         7_666   12_556 ?
  H    H    H   5.5(19)        7_666   13_656 ?
  H    H    H   121(3)         7_666   14_666 ?
  H    H    H   100(2)         7_666   15_556 ?
  H    H    H   5.6(19)        7_666   16_656 ?
  H    H    H   121(3)         7_666   17_666 ?
  H    H    H   107(2)         8_676    9_456 ?
  H    H    H   105(3)         8_676   10_556 ?
  H    H    H   7.9(15)        8_676   11_566 ?
  H    H    H   105(2)         8_676   12_556 ?
  H    H    H   107(3)         8_676   13_656 ?
  H    H    H   8.0(16)        8_676   14_666 ?
  H    H    H   105(2)         8_676   15_556 ?
  H    H    H   107(3)         8_676   16_656 ?
  H    H    H   8.0(16)        8_676   17_666 ?
  H    H    H   102(3)         9_456   10_556 ?
  H    H    H   115.1(20)      9_456   11_566 ?
  H    H    H   7.1(13)        9_456   12_556 ?
  H    H    H   95(3)          9_456   13_656 ?
  H    H    H   105(2)         9_456   14_666 ?
  H    H    H   7.1(13)        9_456   15_556 ?
  H    H    H   95(3)          9_456   16_656 ?
  H    H    H   106(2)         9_456   17_666 ?
  H    H    H   102(3)        10_556   11_566 ?
  H    H    H   109(2)        10_556   12_556 ?
  H    H    H   7.2(19)       10_556   13_656 ?
  H    H    H   112(3)        10_556   14_666 ?
  H    H    H   109(2)        10_556   15_556 ?
  H    H    H   7.1(19)       10_556   16_656 ?
  H    H    H   112(3)        10_556   17_666 ?
  H    H    H   112.6(19)     11_566   12_556 ?
  H    H    H   106(3)        11_566   13_656 ?
  H    H    H   12.3(15)      11_566   14_666 ?
  H    H    H   112.6(19)     11_566   15_556 ?
  H    H    H   105(3)        11_566   16_656 ?
  H    H    H   12.2(15)      11_566   17_666 ?
  H    H    H   102(3)        12_556   13_656 ?
  H    H    H   102.1(19)     12_556   14_666 ?
  H    H    H   0.0(12)       12_556   15_556 ?
  H    H    H   102(3)        12_556   16_656 ?
  H    H    H   102.2(19)     12_556   17_666 ?
  H    H    H   115(3)        13_656   14_666 ?
  H    H    H   102(3)        13_656   15_556 ?
  H    H    H   0.1(20)       13_656   16_656 ?
  H    H    H   115(3)        13_656   17_666 ?
  H    H    H   102.1(19)     14_666   15_556 ?
  H    H    H   115(3)        14_666   16_656 ?
  H    H    H   0.1(15)       14_666   17_666 ?
  H    H    H   102(3)        15_556   16_656 ?
  H    H    H   102.1(19)     15_556   17_666 ?
  H    H    H   115(3)        16_656   17_666 ?
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
# 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              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
