##############################################################################
###      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
#=============================================================================
 
# PROCESSING SUMMARY (IUCr Office Use Only)
 
_journal_data_validation_number      ?
 
_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
#=============================================================================
 
# 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             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
 
 
# 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 30K 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             ?
_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                       3.14289(8)
_cell_length_b                       3.14289(8)
_cell_length_c                       4.72413(14)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         40.4121(19)
_cell_formula_units_Z                1
_cell_measurement_temperature        30
_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                6.4051
_pd_proc_ls_prof_wR_factor               8.2725
_pd_proc_ls_prof_wR_expected             3.2376
 
#  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               16.4880
_pd_proc_ls_prof_cwR_factor              15.4864
_pd_proc_ls_prof_cwR_expected             6.0609
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 6.5287
_pd_proc_ls_prof_echi2                6.8136
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.7161
_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               10.5502
_pd_proc_2theta_range_max              131.9692
_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     0.0068(9)   1.00000    Uiso MG  
 O   0.33333     0.66667     0.2202(5)   0.0030(5)   1.00006    Uiso O   
 D   0.356(6)    0.712(6)    0.4187(7)   0.0167(17)  0.32667    Uiso D   
 H   0.356(6)    0.712(6)    0.4187(7)   0.0167(17)  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     2.0916(12)    1_445 ?
Mg    O     2.0916(12)    1_545 ?
Mg    O     2.0916(12)        . ?
Mg    O     2.0916(12)    7_555 ?
Mg    O     2.0916(12)    7_565 ?
Mg    O     2.0916(12)    7_665 ?
O     Mg    2.0916(12)        . ?
O     Mg    2.0916(12)    1_565 ?
O     Mg    2.0916(12)    1_665 ?
O     D     0.946(5)          . ?
O     D     0.946(5)      2_665 ?
O     D     0.946(5)      3_565 ?
O     D     2.402(12)     7_676 ?
O     D     2.402(12)     8_456 ?
O     D     2.402(17)     9_656 ?
O     H     0.946(5)          . ?
O     H     0.946(5)      2_665 ?
O     H     0.946(5)      3_565 ?
O     H     2.402(12)     7_676 ?
O     H     2.402(12)     8_456 ?
O     H     2.402(17)     9_656 ?
D     O     0.946(5)          . ?
D     O     2.402(12)     7_676 ?
D     D     0.214(19)     2_665 ?
D     D     0.21(3)       3_565 ?
D     D     2.10(2)       7_566 ?
D     D     2.10(3)       7_666 ?
D     D     1.75(2)       7_676 ?
D     D     1.92(2)       8_456 ?
D     D     2.08(3)       8_556 ?
D     D     1.92(2)       8_566 ?
D     D     2.08(2)       9_556 ?
D     D     1.92(3)       9_656 ?
D     D     1.92(2)       9_666 ?
D     H     0.214(19)     2_665 ?
D     H     0.21(3)       3_565 ?
D     H     2.10(2)       7_566 ?
D     H     2.10(3)       7_666 ?
D     H     1.75(2)       7_676 ?
D     H     1.92(2)       8_456 ?
D     H     2.08(3)       8_556 ?
D     H     1.92(2)       8_566 ?
D     H     2.08(2)       9_556 ?
D     H     1.92(3)       9_656 ?
D     H     1.92(2)       9_666 ?
H     O     0.946(5)          . ?
H     O     2.402(12)     7_676 ?
H     D     0.214(19)     2_665 ?
H     D     0.21(3)       3_565 ?
H     D     2.10(2)       7_566 ?
H     D     2.10(3)       7_666 ?
H     D     1.75(2)       7_676 ?
H     D     1.92(2)       8_456 ?
H     D     2.08(3)       8_556 ?
H     D     1.92(2)       8_566 ?
H     D     2.08(2)       9_556 ?
H     D     1.92(3)       9_656 ?
H     D     1.92(2)       9_666 ?
H     H     0.214(19)     2_665 ?
H     H     0.21(3)       3_565 ?
H     H     2.10(2)       7_566 ?
H     H     2.10(3)       7_666 ?
H     H     1.75(2)       7_676 ?
H     H     1.92(2)       8_456 ?
H     H     2.08(3)       8_556 ?
H     H     1.92(2)       8_566 ?
H     H     2.08(2)       9_556 ?
H     H     1.92(3)       9_656 ?
H     H     1.92(2)       9_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   97.41(5)       1_445    2_545 ?
  O   Mg    O   97.41(5)       1_445    3_555 ?
  O   Mg    O   82.59(10)      1_445    4_555 ?
  O   Mg    O   82.59(10)      1_445    5_565 ?
  O   Mg    O   180.00(10)     1_445    6_665 ?
  O   Mg    O   97.41(5)       2_545    3_555 ?
  O   Mg    O   82.59(10)      2_545    4_555 ?
  O   Mg    O   180.00(10)     2_545    5_565 ?
  O   Mg    O   82.59(10)      2_545    6_665 ?
  O   Mg    O   180.00(10)     3_555    4_555 ?
  O   Mg    O   82.59(10)      3_555    5_565 ?
  O   Mg    O   82.59(10)      3_555    6_665 ?
  O   Mg    O   97.41(5)       4_555    5_565 ?
  O   Mg    O   97.41(5)       4_555    6_665 ?
  O   Mg    O   97.41(5)       5_565    6_665 ?
 Mg    O   Mg   97.41(5)           .    2_565 ?
 Mg    O   Mg   97.41(5)           .    3_665 ?
 Mg    O    D   127.3(10)          .    4_555 ?
 Mg    O    D   115.9(9)           .    5_665 ?
 Mg    O    D   115.9(9)           .    6_565 ?
 Mg    O    D   164.6(7)           .    7_676 ?
 Mg    O    D   92.7(6)            .    8_456 ?
 Mg    O    D   92.7(5)            .    9_656 ?
 Mg    O    H   127.3(10)          .   10_555 ?
 Mg    O    H   115.9(9)           .   11_665 ?
 Mg    O    H   115.9(9)           .   12_565 ?
 Mg    O    H   164.6(7)           .   13_676 ?
 Mg    O    H   92.7(6)            .   14_456 ?
 Mg    O    H   92.7(5)            .   15_656 ?
 Mg    O   Mg   97.41(5)       2_565    3_665 ?
 Mg    O    D   115.9(12)      2_565    4_555 ?
 Mg    O    D   115.9(12)      2_565    5_665 ?
 Mg    O    D   127.3(13)      2_565    6_565 ?
 Mg    O    D   92.7(5)        2_565    7_676 ?
 Mg    O    D   92.7(5)        2_565    8_456 ?
 Mg    O    D   164.6(10)      2_565    9_656 ?
 Mg    O    H   115.9(12)      2_565   10_555 ?
 Mg    O    H   115.9(12)      2_565   11_665 ?
 Mg    O    H   127.3(13)      2_565   12_565 ?
 Mg    O    H   92.7(5)        2_565   13_676 ?
 Mg    O    H   92.7(5)        2_565   14_456 ?
 Mg    O    H   164.6(10)      2_565   15_656 ?
 Mg    O    D   115.9(9)       3_665    4_555 ?
 Mg    O    D   127.3(10)      3_665    5_665 ?
 Mg    O    D   115.9(9)       3_665    6_565 ?
 Mg    O    D   92.7(6)        3_665    7_676 ?
 Mg    O    D   164.6(7)       3_665    8_456 ?
 Mg    O    D   92.7(5)        3_665    9_656 ?
 Mg    O    H   115.9(9)       3_665   10_555 ?
 Mg    O    H   127.3(10)      3_665   11_665 ?
 Mg    O    H   115.9(9)       3_665   12_565 ?
 Mg    O    H   92.7(6)        3_665   13_676 ?
 Mg    O    H   164.6(7)       3_665   14_456 ?
 Mg    O    H   92.7(5)        3_665   15_656 ?
  D    O    D   13.0(5)        4_555    5_665 ?
  D    O    D   13.0(6)        4_555    6_565 ?
  D    O    D   37.3(10)       4_555    7_676 ?
  D    O    D   48.8(11)       4_555    8_456 ?
  D    O    D   48.8(15)       4_555    9_656 ?
  D    O    H   13.0(5)        4_555   11_665 ?
  D    O    H   13.0(6)        4_555   12_565 ?
  D    O    H   37.3(10)       4_555   13_676 ?
  D    O    H   48.8(11)       4_555   14_456 ?
  D    O    H   48.8(15)       4_555   15_656 ?
  D    O    D   13.0(6)        5_665    6_565 ?
  D    O    D   48.8(11)       5_665    7_676 ?
  D    O    D   37.3(10)       5_665    8_456 ?
  D    O    D   48.8(15)       5_665    9_656 ?
  D    O    H   13.0(5)        5_665   10_555 ?
  D    O    H   13.0(6)        5_665   12_565 ?
  D    O    H   48.8(11)       5_665   13_676 ?
  D    O    H   37.3(10)       5_665   14_456 ?
  D    O    H   48.8(15)       5_665   15_656 ?
  D    O    D   48.8(11)       6_565    7_676 ?
  D    O    D   48.8(11)       6_565    8_456 ?
  D    O    D   37.3(14)       6_565    9_656 ?
  D    O    H   13.0(6)        6_565   10_555 ?
  D    O    H   13.0(6)        6_565   11_665 ?
  D    O    H   48.8(11)       6_565   13_676 ?
  D    O    H   48.8(11)       6_565   14_456 ?
  D    O    H   37.3(14)       6_565   15_656 ?
  D    O    D   75.1(7)        7_676    8_456 ?
  D    O    D   75.1(10)       7_676    9_656 ?
  D    O    H   37.3(10)       7_676   10_555 ?
  D    O    H   48.8(11)       7_676   11_665 ?
  D    O    H   48.8(11)       7_676   12_565 ?
  D    O    H   75.1(7)        7_676   14_456 ?
  D    O    H   75.1(10)       7_676   15_656 ?
  D    O    D   75.1(10)       8_456    9_656 ?
  D    O    H   48.8(11)       8_456   10_555 ?
  D    O    H   37.3(10)       8_456   11_665 ?
  D    O    H   48.8(11)       8_456   12_565 ?
  D    O    H   75.1(7)        8_456   13_676 ?
  D    O    H   75.1(10)       8_456   15_656 ?
  D    O    H   48.8(15)       9_656   10_555 ?
  D    O    H   48.8(15)       9_656   11_665 ?
  D    O    H   37.3(14)       9_656   12_565 ?
  D    O    H   75.1(10)       9_656   13_676 ?
  D    O    H   75.1(10)       9_656   14_456 ?
  H    O    H   13.0(5)       10_555   11_665 ?
  H    O    H   13.0(6)       10_555   12_565 ?
  H    O    H   37.3(10)      10_555   13_676 ?
  H    O    H   48.8(11)      10_555   14_456 ?
  H    O    H   48.8(15)      10_555   15_656 ?
  H    O    H   13.0(6)       11_665   12_565 ?
  H    O    H   48.8(11)      11_665   13_676 ?
  H    O    H   37.3(10)      11_665   14_456 ?
  H    O    H   48.8(15)      11_665   15_656 ?
  H    O    H   48.8(11)      12_565   13_676 ?
  H    O    H   48.8(11)      12_565   14_456 ?
  H    O    H   37.3(14)      12_565   15_656 ?
  H    O    H   75.1(7)       13_676   14_456 ?
  H    O    H   75.1(10)      13_676   15_656 ?
  H    O    H   75.1(10)      14_456   15_656 ?
  O    D    O   142.7(5)           .    2_676 ?
  O    D    D   84(5)              .    3_665 ?
  O    D    D   84(8)              .    4_565 ?
  O    D    D   107.0(11)          .    5_566 ?
  O    D    D   107.0(15)          .    6_666 ?
  O    D    D   123.6(12)          .    7_676 ?
  O    D    D   109.4(11)          .    8_456 ?
  O    D    D   107.7(16)          .    9_556 ?
  O    D    D   121.1(12)          .   10_566 ?
  O    D    D   107.7(11)          .   11_556 ?
  O    D    D   109.4(16)          .   12_656 ?
  O    D    D   121.1(12)          .   13_666 ?
  O    D    H   84(5)              .   14_665 ?
  O    D    H   84(8)              .   15_565 ?
  O    D    H   107.0(11)          .   16_566 ?
  O    D    H   107.0(15)          .   17_666 ?
  O    D    H   123.6(12)          .   18_676 ?
  O    D    H   109.4(11)          .   19_456 ?
  O    D    H   107.7(16)          .   20_556 ?
  O    D    H   121.1(12)          .   21_566 ?
  O    D    H   107.7(11)          .   22_556 ?
  O    D    H   109.4(16)          .   23_656 ?
  O    D    H   121.1(12)          .   24_666 ?
  O    D    D   128(6)         2_676    3_665 ?
  O    D    D   128(9)         2_676    4_565 ?
  O    D    D   97.3(8)        2_676    5_566 ?
  O    D    D   97.3(12)       2_676    6_666 ?
  O    D    D   19.1(7)        2_676    7_676 ?
  O    D    D   94.1(8)        2_676    8_456 ?
  O    D    D   93.8(12)       2_676    9_556 ?
  O    D    D   21.8(7)        2_676   10_566 ?
  O    D    D   93.8(8)        2_676   11_556 ?
  O    D    D   94.1(12)       2_676   12_656 ?
  O    D    D   21.8(7)        2_676   13_666 ?
  O    D    H   128(6)         2_676   14_665 ?
  O    D    H   128(9)         2_676   15_565 ?
  O    D    H   97.3(8)        2_676   16_566 ?
  O    D    H   97.3(12)       2_676   17_666 ?
  O    D    H   19.1(7)        2_676   18_676 ?
  O    D    H   94.1(8)        2_676   19_456 ?
  O    D    H   93.8(12)       2_676   20_556 ?
  O    D    H   21.8(7)        2_676   21_566 ?
  O    D    H   93.8(8)        2_676   22_556 ?
  O    D    H   94.1(12)       2_676   23_656 ?
  O    D    H   21.8(7)        2_676   24_666 ?
  D    D    D   60(12)         3_665    4_565 ?
  D    D    D   32(7)          3_665    5_566 ?
  D    D    D   84(10)         3_665    6_666 ?
  D    D    D   141(8)         3_665    7_676 ?
  D    D    D   35(7)          3_665    8_456 ?
  D    D    D   90(10)         3_665    9_556 ?
  D    D    D   145(8)         3_665   10_566 ?
  D    D    D   36(7)          3_665   11_556 ?
  D    D    D   87(10)         3_665   12_656 ?
  D    D    D   140(8)         3_665   13_666 ?
  D    D    H   60(12)         3_665   15_565 ?
  D    D    H   32(7)          3_665   16_566 ?
  D    D    H   84(10)         3_665   17_666 ?
  D    D    H   141(8)         3_665   18_676 ?
  D    D    H   35(7)          3_665   19_456 ?
  D    D    H   90(10)         3_665   20_556 ?
  D    D    H   145(8)         3_665   21_566 ?
  D    D    H   36(7)          3_665   22_556 ?
  D    D    H   87(10)         3_665   23_656 ?
  D    D    H   140(8)         3_665   24_666 ?
  D    D    D   84(10)         4_565    5_566 ?
  D    D    D   32(11)         4_565    6_666 ?
  D    D    D   141(10)        4_565    7_676 ?
  D    D    D   87(10)         4_565    8_456 ?
  D    D    D   36(11)         4_565    9_556 ?
  D    D    D   140(10)        4_565   10_566 ?
  D    D    D   90(10)         4_565   11_556 ?
  D    D    D   35(11)         4_565   12_656 ?
  D    D    D   145(10)        4_565   13_666 ?
  D    D    H   60(12)         4_565   14_665 ?
  D    D    H   84(10)         4_565   16_566 ?
  D    D    H   32(11)         4_565   17_666 ?
  D    D    H   141(10)        4_565   18_676 ?
  D    D    H   87(10)         4_565   19_456 ?
  D    D    H   36(11)         4_565   20_556 ?
  D    D    H   140(10)        4_565   21_566 ?
  D    D    H   90(10)         4_565   22_556 ?
  D    D    H   35(11)         4_565   23_656 ?
  D    D    H   145(10)        4_565   24_666 ?
  D    D    D   97.2(16)       5_566    6_666 ?
  D    D    D   109.5(13)      5_566    7_676 ?
  D    D    D   3.3(8)         5_566    8_456 ?
  D    D    D   102.3(16)      5_566    9_556 ?
  D    D    D   113.5(12)      5_566   10_566 ?
  D    D    D   5.9(8)         5_566   11_556 ?
  D    D    D   98.5(16)       5_566   12_656 ?
  D    D    D   108.4(12)      5_566   13_666 ?
  D    D    H   32(7)          5_566   14_665 ?
  D    D    H   84(10)         5_566   15_565 ?
  D    D    H   97.2(16)       5_566   17_666 ?
  D    D    H   109.5(13)      5_566   18_676 ?
  D    D    H   3.3(8)         5_566   19_456 ?
  D    D    H   102.3(16)      5_566   20_556 ?
  D    D    H   113.5(12)      5_566   21_566 ?
  D    D    H   5.9(8)         5_566   22_556 ?
  D    D    H   98.5(16)       5_566   23_656 ?
  D    D    H   108.4(12)      5_566   24_666 ?
  D    D    D   109.5(18)      6_666    7_676 ?
  D    D    D   98.5(17)       6_666    8_456 ?
  D    D    D   5.9(12)        6_666    9_556 ?
  D    D    D   108.4(17)      6_666   10_566 ?
  D    D    D   102.3(16)      6_666   11_556 ?
  D    D    D   3.3(12)        6_666   12_656 ?
  D    D    D   113.5(18)      6_666   13_666 ?
  D    D    H   84(10)         6_666   14_665 ?
  D    D    H   32(11)         6_666   15_565 ?
  D    D    H   97.2(16)       6_666   16_566 ?
  D    D    H   109.5(18)      6_666   18_676 ?
  D    D    H   98.5(17)       6_666   19_456 ?
  D    D    H   5.9(12)        6_666   20_556 ?
  D    D    H   108.4(17)      6_666   21_566 ?
  D    D    H   102.3(16)      6_666   22_556 ?
  D    D    H   3.3(12)        6_666   23_656 ?
  D    D    H   113.5(18)      6_666   24_666 ?
  D    D    D   106.1(13)      7_676    8_456 ?
  D    D    D   104.8(18)      7_676    9_556 ?
  D    D    D   4.0(9)         7_676   10_566 ?
  D    D    D   104.8(13)      7_676   11_556 ?
  D    D    D   106.1(19)      7_676   12_656 ?
  D    D    D   4.0(10)        7_676   13_666 ?
  D    D    H   141(8)         7_676   14_665 ?
  D    D    H   141(10)        7_676   15_565 ?
  D    D    H   109.5(13)      7_676   16_566 ?
  D    D    H   109.5(18)      7_676   17_666 ?
  D    D    H   106.1(13)      7_676   19_456 ?
  D    D    H   104.8(18)      7_676   20_556 ?
  D    D    H   4.0(9)         7_676   21_566 ?
  D    D    H   104.8(13)      7_676   22_556 ?
  D    D    H   106.1(19)      7_676   23_656 ?
  D    D    H   4.0(10)        7_676   24_666 ?
  D    D    D   103.4(17)      8_456    9_556 ?
  D    D    D   110.1(13)      8_456   10_566 ?
  D    D    D   3.8(9)         8_456   11_556 ?
  D    D    D   99.7(17)       8_456   12_656 ?
  D    D    D   105.0(13)      8_456   13_666 ?
  D    D    H   35(7)          8_456   14_665 ?
  D    D    H   87(10)         8_456   15_565 ?
  D    D    H   3.3(8)         8_456   16_566 ?
  D    D    H   98.5(17)       8_456   17_666 ?
  D    D    H   106.1(13)      8_456   18_676 ?
  D    D    H   103.4(17)      8_456   20_556 ?
  D    D    H   110.1(13)      8_456   21_566 ?
  D    D    H   3.8(9)         8_456   22_556 ?
  D    D    H   99.7(17)       8_456   23_656 ?
  D    D    H   105.0(13)      8_456   24_666 ?
  D    D    D   103.4(17)      9_556   10_566 ?
  D    D    D   107.2(17)      9_556   11_556 ?
  D    D    D   3.8(12)        9_556   12_656 ?
  D    D    D   108.8(18)      9_556   13_666 ?
  D    D    H   90(10)         9_556   14_665 ?
  D    D    H   36(11)         9_556   15_565 ?
  D    D    H   102.3(16)      9_556   16_566 ?
  D    D    H   5.9(12)        9_556   17_666 ?
  D    D    H   104.8(18)      9_556   18_676 ?
  D    D    H   103.4(17)      9_556   19_456 ?
  D    D    H   103.4(17)      9_556   21_566 ?
  D    D    H   107.2(17)      9_556   22_556 ?
  D    D    H   3.8(12)        9_556   23_656 ?
  D    D    H   108.8(18)      9_556   24_666 ?
  D    D    D   108.8(12)     10_566   11_556 ?
  D    D    D   105.0(18)     10_566   12_656 ?
  D    D    D   6.4(9)        10_566   13_666 ?
  D    D    H   145(8)        10_566   14_665 ?
  D    D    H   140(10)       10_566   15_565 ?
  D    D    H   113.5(12)     10_566   16_566 ?
  D    D    H   108.4(17)     10_566   17_666 ?
  D    D    H   4.0(9)        10_566   18_676 ?
  D    D    H   110.1(13)     10_566   19_456 ?
  D    D    H   103.4(17)     10_566   20_556 ?
  D    D    H   108.8(12)     10_566   22_556 ?
  D    D    H   105.0(18)     10_566   23_656 ?
  D    D    H   6.4(9)        10_566   24_666 ?
  D    D    D   103.4(17)     11_556   12_656 ?
  D    D    D   103.4(12)     11_556   13_666 ?
  D    D    H   36(7)         11_556   14_665 ?
  D    D    H   90(10)        11_556   15_565 ?
  D    D    H   5.9(8)        11_556   16_566 ?
  D    D    H   102.3(16)     11_556   17_666 ?
  D    D    H   104.8(13)     11_556   18_676 ?
  D    D    H   3.8(9)        11_556   19_456 ?
  D    D    H   107.2(17)     11_556   20_556 ?
  D    D    H   108.8(12)     11_556   21_566 ?
  D    D    H   103.4(17)     11_556   23_656 ?
  D    D    H   103.4(12)     11_556   24_666 ?
  D    D    D   110.1(18)     12_656   13_666 ?
  D    D    H   87(10)        12_656   14_665 ?
  D    D    H   35(11)        12_656   15_565 ?
  D    D    H   98.5(16)      12_656   16_566 ?
  D    D    H   3.3(12)       12_656   17_666 ?
  D    D    H   106.1(19)     12_656   18_676 ?
  D    D    H   99.7(17)      12_656   19_456 ?
  D    D    H   3.8(12)       12_656   20_556 ?
  D    D    H   105.0(18)     12_656   21_566 ?
  D    D    H   103.4(17)     12_656   22_556 ?
  D    D    H   110.1(18)     12_656   24_666 ?
  D    D    H   140(8)        13_666   14_665 ?
  D    D    H   145(10)       13_666   15_565 ?
  D    D    H   108.4(12)     13_666   16_566 ?
  D    D    H   113.5(18)     13_666   17_666 ?
  D    D    H   4.0(10)       13_666   18_676 ?
  D    D    H   105.0(13)     13_666   19_456 ?
  D    D    H   108.8(18)     13_666   20_556 ?
  D    D    H   6.4(9)        13_666   21_566 ?
  D    D    H   103.4(12)     13_666   22_556 ?
  D    D    H   110.1(18)     13_666   23_656 ?
  H    D    H   60(12)        14_665   15_565 ?
  H    D    H   32(7)         14_665   16_566 ?
  H    D    H   84(10)        14_665   17_666 ?
  H    D    H   141(8)        14_665   18_676 ?
  H    D    H   35(7)         14_665   19_456 ?
  H    D    H   90(10)        14_665   20_556 ?
  H    D    H   145(8)        14_665   21_566 ?
  H    D    H   36(7)         14_665   22_556 ?
  H    D    H   87(10)        14_665   23_656 ?
  H    D    H   140(8)        14_665   24_666 ?
  H    D    H   84(10)        15_565   16_566 ?
  H    D    H   32(11)        15_565   17_666 ?
  H    D    H   141(10)       15_565   18_676 ?
  H    D    H   87(10)        15_565   19_456 ?
  H    D    H   36(11)        15_565   20_556 ?
  H    D    H   140(10)       15_565   21_566 ?
  H    D    H   90(10)        15_565   22_556 ?
  H    D    H   35(11)        15_565   23_656 ?
  H    D    H   145(10)       15_565   24_666 ?
  H    D    H   97.2(16)      16_566   17_666 ?
  H    D    H   109.5(13)     16_566   18_676 ?
  H    D    H   3.3(8)        16_566   19_456 ?
  H    D    H   102.3(16)     16_566   20_556 ?
  H    D    H   113.5(12)     16_566   21_566 ?
  H    D    H   5.9(8)        16_566   22_556 ?
  H    D    H   98.5(16)      16_566   23_656 ?
  H    D    H   108.4(12)     16_566   24_666 ?
  H    D    H   109.5(18)     17_666   18_676 ?
  H    D    H   98.5(17)      17_666   19_456 ?
  H    D    H   5.9(12)       17_666   20_556 ?
  H    D    H   108.4(17)     17_666   21_566 ?
  H    D    H   102.3(16)     17_666   22_556 ?
  H    D    H   3.3(12)       17_666   23_656 ?
  H    D    H   113.5(18)     17_666   24_666 ?
  H    D    H   106.1(13)     18_676   19_456 ?
  H    D    H   104.8(18)     18_676   20_556 ?
  H    D    H   4.0(9)        18_676   21_566 ?
  H    D    H   104.8(13)     18_676   22_556 ?
  H    D    H   106.1(19)     18_676   23_656 ?
  H    D    H   4.0(10)       18_676   24_666 ?
  H    D    H   103.4(17)     19_456   20_556 ?
  H    D    H   110.1(13)     19_456   21_566 ?
  H    D    H   3.8(9)        19_456   22_556 ?
  H    D    H   99.7(17)      19_456   23_656 ?
  H    D    H   105.0(13)     19_456   24_666 ?
  H    D    H   103.4(17)     20_556   21_566 ?
  H    D    H   107.2(17)     20_556   22_556 ?
  H    D    H   3.8(12)       20_556   23_656 ?
  H    D    H   108.8(18)     20_556   24_666 ?
  H    D    H   108.8(12)     21_566   22_556 ?
  H    D    H   105.0(18)     21_566   23_656 ?
  H    D    H   6.4(9)        21_566   24_666 ?
  H    D    H   103.4(17)     22_556   23_656 ?
  H    D    H   103.4(12)     22_556   24_666 ?
  H    D    H   110.1(18)     23_656   24_666 ?
  O    H    O   142.7(5)           .    2_676 ?
  O    H    D   84(5)              .    3_665 ?
  O    H    D   84(8)              .    4_565 ?
  O    H    D   107.0(11)          .    5_566 ?
  O    H    D   107.0(15)          .    6_666 ?
  O    H    D   123.6(12)          .    7_676 ?
  O    H    D   109.4(11)          .    8_456 ?
  O    H    D   107.7(16)          .    9_556 ?
  O    H    D   121.1(12)          .   10_566 ?
  O    H    D   107.7(11)          .   11_556 ?
  O    H    D   109.4(16)          .   12_656 ?
  O    H    D   121.1(12)          .   13_666 ?
  O    H    H   84(5)              .   14_665 ?
  O    H    H   84(8)              .   15_565 ?
  O    H    H   107.0(11)          .   16_566 ?
  O    H    H   107.0(15)          .   17_666 ?
  O    H    H   123.6(12)          .   18_676 ?
  O    H    H   109.4(11)          .   19_456 ?
  O    H    H   107.7(16)          .   20_556 ?
  O    H    H   121.1(12)          .   21_566 ?
  O    H    H   107.7(11)          .   22_556 ?
  O    H    H   109.4(16)          .   23_656 ?
  O    H    H   121.1(12)          .   24_666 ?
  O    H    D   128(6)         2_676    3_665 ?
  O    H    D   128(9)         2_676    4_565 ?
  O    H    D   97.3(8)        2_676    5_566 ?
  O    H    D   97.3(12)       2_676    6_666 ?
  O    H    D   19.1(7)        2_676    7_676 ?
  O    H    D   94.1(8)        2_676    8_456 ?
  O    H    D   93.8(12)       2_676    9_556 ?
  O    H    D   21.8(7)        2_676   10_566 ?
  O    H    D   93.8(8)        2_676   11_556 ?
  O    H    D   94.1(12)       2_676   12_656 ?
  O    H    D   21.8(7)        2_676   13_666 ?
  O    H    H   128(6)         2_676   14_665 ?
  O    H    H   128(9)         2_676   15_565 ?
  O    H    H   97.3(8)        2_676   16_566 ?
  O    H    H   97.3(12)       2_676   17_666 ?
  O    H    H   19.1(7)        2_676   18_676 ?
  O    H    H   94.1(8)        2_676   19_456 ?
  O    H    H   93.8(12)       2_676   20_556 ?
  O    H    H   21.8(7)        2_676   21_566 ?
  O    H    H   93.8(8)        2_676   22_556 ?
  O    H    H   94.1(12)       2_676   23_656 ?
  O    H    H   21.8(7)        2_676   24_666 ?
  D    H    D   60(12)         3_665    4_565 ?
  D    H    D   32(7)          3_665    5_566 ?
  D    H    D   84(10)         3_665    6_666 ?
  D    H    D   141(8)         3_665    7_676 ?
  D    H    D   35(7)          3_665    8_456 ?
  D    H    D   90(10)         3_665    9_556 ?
  D    H    D   145(8)         3_665   10_566 ?
  D    H    D   36(7)          3_665   11_556 ?
  D    H    D   87(10)         3_665   12_656 ?
  D    H    D   140(8)         3_665   13_666 ?
  D    H    H   60(12)         3_665   15_565 ?
  D    H    H   32(7)          3_665   16_566 ?
  D    H    H   84(10)         3_665   17_666 ?
  D    H    H   141(8)         3_665   18_676 ?
  D    H    H   35(7)          3_665   19_456 ?
  D    H    H   90(10)         3_665   20_556 ?
  D    H    H   145(8)         3_665   21_566 ?
  D    H    H   36(7)          3_665   22_556 ?
  D    H    H   87(10)         3_665   23_656 ?
  D    H    H   140(8)         3_665   24_666 ?
  D    H    D   84(10)         4_565    5_566 ?
  D    H    D   32(11)         4_565    6_666 ?
  D    H    D   141(10)        4_565    7_676 ?
  D    H    D   87(10)         4_565    8_456 ?
  D    H    D   36(11)         4_565    9_556 ?
  D    H    D   140(10)        4_565   10_566 ?
  D    H    D   90(10)         4_565   11_556 ?
  D    H    D   35(11)         4_565   12_656 ?
  D    H    D   145(10)        4_565   13_666 ?
  D    H    H   60(12)         4_565   14_665 ?
  D    H    H   84(10)         4_565   16_566 ?
  D    H    H   32(11)         4_565   17_666 ?
  D    H    H   141(10)        4_565   18_676 ?
  D    H    H   87(10)         4_565   19_456 ?
  D    H    H   36(11)         4_565   20_556 ?
  D    H    H   140(10)        4_565   21_566 ?
  D    H    H   90(10)         4_565   22_556 ?
  D    H    H   35(11)         4_565   23_656 ?
  D    H    H   145(10)        4_565   24_666 ?
  D    H    D   97.2(16)       5_566    6_666 ?
  D    H    D   109.5(13)      5_566    7_676 ?
  D    H    D   3.3(8)         5_566    8_456 ?
  D    H    D   102.3(16)      5_566    9_556 ?
  D    H    D   113.5(12)      5_566   10_566 ?
  D    H    D   5.9(8)         5_566   11_556 ?
  D    H    D   98.5(16)       5_566   12_656 ?
  D    H    D   108.4(12)      5_566   13_666 ?
  D    H    H   32(7)          5_566   14_665 ?
  D    H    H   84(10)         5_566   15_565 ?
  D    H    H   97.2(16)       5_566   17_666 ?
  D    H    H   109.5(13)      5_566   18_676 ?
  D    H    H   3.3(8)         5_566   19_456 ?
  D    H    H   102.3(16)      5_566   20_556 ?
  D    H    H   113.5(12)      5_566   21_566 ?
  D    H    H   5.9(8)         5_566   22_556 ?
  D    H    H   98.5(16)       5_566   23_656 ?
  D    H    H   108.4(12)      5_566   24_666 ?
  D    H    D   109.5(18)      6_666    7_676 ?
  D    H    D   98.5(17)       6_666    8_456 ?
  D    H    D   5.9(12)        6_666    9_556 ?
  D    H    D   108.4(17)      6_666   10_566 ?
  D    H    D   102.3(16)      6_666   11_556 ?
  D    H    D   3.3(12)        6_666   12_656 ?
  D    H    D   113.5(18)      6_666   13_666 ?
  D    H    H   84(10)         6_666   14_665 ?
  D    H    H   32(11)         6_666   15_565 ?
  D    H    H   97.2(16)       6_666   16_566 ?
  D    H    H   109.5(18)      6_666   18_676 ?
  D    H    H   98.5(17)       6_666   19_456 ?
  D    H    H   5.9(12)        6_666   20_556 ?
  D    H    H   108.4(17)      6_666   21_566 ?
  D    H    H   102.3(16)      6_666   22_556 ?
  D    H    H   3.3(12)        6_666   23_656 ?
  D    H    H   113.5(18)      6_666   24_666 ?
  D    H    D   106.1(13)      7_676    8_456 ?
  D    H    D   104.8(18)      7_676    9_556 ?
  D    H    D   4.0(9)         7_676   10_566 ?
  D    H    D   104.8(13)      7_676   11_556 ?
  D    H    D   106.1(19)      7_676   12_656 ?
  D    H    D   4.0(10)        7_676   13_666 ?
  D    H    H   141(8)         7_676   14_665 ?
  D    H    H   141(10)        7_676   15_565 ?
  D    H    H   109.5(13)      7_676   16_566 ?
  D    H    H   109.5(18)      7_676   17_666 ?
  D    H    H   106.1(13)      7_676   19_456 ?
  D    H    H   104.8(18)      7_676   20_556 ?
  D    H    H   4.0(9)         7_676   21_566 ?
  D    H    H   104.8(13)      7_676   22_556 ?
  D    H    H   106.1(19)      7_676   23_656 ?
  D    H    H   4.0(10)        7_676   24_666 ?
  D    H    D   103.4(17)      8_456    9_556 ?
  D    H    D   110.1(13)      8_456   10_566 ?
  D    H    D   3.8(9)         8_456   11_556 ?
  D    H    D   99.7(17)       8_456   12_656 ?
  D    H    D   105.0(13)      8_456   13_666 ?
  D    H    H   35(7)          8_456   14_665 ?
  D    H    H   87(10)         8_456   15_565 ?
  D    H    H   3.3(8)         8_456   16_566 ?
  D    H    H   98.5(17)       8_456   17_666 ?
  D    H    H   106.1(13)      8_456   18_676 ?
  D    H    H   103.4(17)      8_456   20_556 ?
  D    H    H   110.1(13)      8_456   21_566 ?
  D    H    H   3.8(9)         8_456   22_556 ?
  D    H    H   99.7(17)       8_456   23_656 ?
  D    H    H   105.0(13)      8_456   24_666 ?
  D    H    D   103.4(17)      9_556   10_566 ?
  D    H    D   107.2(17)      9_556   11_556 ?
  D    H    D   3.8(12)        9_556   12_656 ?
  D    H    D   108.8(18)      9_556   13_666 ?
  D    H    H   90(10)         9_556   14_665 ?
  D    H    H   36(11)         9_556   15_565 ?
  D    H    H   102.3(16)      9_556   16_566 ?
  D    H    H   5.9(12)        9_556   17_666 ?
  D    H    H   104.8(18)      9_556   18_676 ?
  D    H    H   103.4(17)      9_556   19_456 ?
  D    H    H   103.4(17)      9_556   21_566 ?
  D    H    H   107.2(17)      9_556   22_556 ?
  D    H    H   3.8(12)        9_556   23_656 ?
  D    H    H   108.8(18)      9_556   24_666 ?
  D    H    D   108.8(12)     10_566   11_556 ?
  D    H    D   105.0(18)     10_566   12_656 ?
  D    H    D   6.4(9)        10_566   13_666 ?
  D    H    H   145(8)        10_566   14_665 ?
  D    H    H   140(10)       10_566   15_565 ?
  D    H    H   113.5(12)     10_566   16_566 ?
  D    H    H   108.4(17)     10_566   17_666 ?
  D    H    H   4.0(9)        10_566   18_676 ?
  D    H    H   110.1(13)     10_566   19_456 ?
  D    H    H   103.4(17)     10_566   20_556 ?
  D    H    H   108.8(12)     10_566   22_556 ?
  D    H    H   105.0(18)     10_566   23_656 ?
  D    H    H   6.4(9)        10_566   24_666 ?
  D    H    D   103.4(17)     11_556   12_656 ?
  D    H    D   103.4(12)     11_556   13_666 ?
  D    H    H   36(7)         11_556   14_665 ?
  D    H    H   90(10)        11_556   15_565 ?
  D    H    H   5.9(8)        11_556   16_566 ?
  D    H    H   102.3(16)     11_556   17_666 ?
  D    H    H   104.8(13)     11_556   18_676 ?
  D    H    H   3.8(9)        11_556   19_456 ?
  D    H    H   107.2(17)     11_556   20_556 ?
  D    H    H   108.8(12)     11_556   21_566 ?
  D    H    H   103.4(17)     11_556   23_656 ?
  D    H    H   103.4(12)     11_556   24_666 ?
  D    H    D   110.1(18)     12_656   13_666 ?
  D    H    H   87(10)        12_656   14_665 ?
  D    H    H   35(11)        12_656   15_565 ?
  D    H    H   98.5(16)      12_656   16_566 ?
  D    H    H   3.3(12)       12_656   17_666 ?
  D    H    H   106.1(19)     12_656   18_676 ?
  D    H    H   99.7(17)      12_656   19_456 ?
  D    H    H   3.8(12)       12_656   20_556 ?
  D    H    H   105.0(18)     12_656   21_566 ?
  D    H    H   103.4(17)     12_656   22_556 ?
  D    H    H   110.1(18)     12_656   24_666 ?
  D    H    H   140(8)        13_666   14_665 ?
  D    H    H   145(10)       13_666   15_565 ?
  D    H    H   108.4(12)     13_666   16_566 ?
  D    H    H   113.5(18)     13_666   17_666 ?
  D    H    H   4.0(10)       13_666   18_676 ?
  D    H    H   105.0(13)     13_666   19_456 ?
  D    H    H   108.8(18)     13_666   20_556 ?
  D    H    H   6.4(9)        13_666   21_566 ?
  D    H    H   103.4(12)     13_666   22_556 ?
  D    H    H   110.1(18)     13_666   23_656 ?
  H    H    H   60(12)        14_665   15_565 ?
  H    H    H   32(7)         14_665   16_566 ?
  H    H    H   84(10)        14_665   17_666 ?
  H    H    H   141(8)        14_665   18_676 ?
  H    H    H   35(7)         14_665   19_456 ?
  H    H    H   90(10)        14_665   20_556 ?
  H    H    H   145(8)        14_665   21_566 ?
  H    H    H   36(7)         14_665   22_556 ?
  H    H    H   87(10)        14_665   23_656 ?
  H    H    H   140(8)        14_665   24_666 ?
  H    H    H   84(10)        15_565   16_566 ?
  H    H    H   32(11)        15_565   17_666 ?
  H    H    H   141(10)       15_565   18_676 ?
  H    H    H   87(10)        15_565   19_456 ?
  H    H    H   36(11)        15_565   20_556 ?
  H    H    H   140(10)       15_565   21_566 ?
  H    H    H   90(10)        15_565   22_556 ?
  H    H    H   35(11)        15_565   23_656 ?
  H    H    H   145(10)       15_565   24_666 ?
  H    H    H   97.2(16)      16_566   17_666 ?
  H    H    H   109.5(13)     16_566   18_676 ?
  H    H    H   3.3(8)        16_566   19_456 ?
  H    H    H   102.3(16)     16_566   20_556 ?
  H    H    H   113.5(12)     16_566   21_566 ?
  H    H    H   5.9(8)        16_566   22_556 ?
  H    H    H   98.5(16)      16_566   23_656 ?
  H    H    H   108.4(12)     16_566   24_666 ?
  H    H    H   109.5(18)     17_666   18_676 ?
  H    H    H   98.5(17)      17_666   19_456 ?
  H    H    H   5.9(12)       17_666   20_556 ?
  H    H    H   108.4(17)     17_666   21_566 ?
  H    H    H   102.3(16)     17_666   22_556 ?
  H    H    H   3.3(12)       17_666   23_656 ?
  H    H    H   113.5(18)     17_666   24_666 ?
  H    H    H   106.1(13)     18_676   19_456 ?
  H    H    H   104.8(18)     18_676   20_556 ?
  H    H    H   4.0(9)        18_676   21_566 ?
  H    H    H   104.8(13)     18_676   22_556 ?
  H    H    H   106.1(19)     18_676   23_656 ?
  H    H    H   4.0(10)       18_676   24_666 ?
  H    H    H   103.4(17)     19_456   20_556 ?
  H    H    H   110.1(13)     19_456   21_566 ?
  H    H    H   3.8(9)        19_456   22_556 ?
  H    H    H   99.7(17)      19_456   23_656 ?
  H    H    H   105.0(13)     19_456   24_666 ?
  H    H    H   103.4(17)     20_556   21_566 ?
  H    H    H   107.2(17)     20_556   22_556 ?
  H    H    H   3.8(12)       20_556   23_656 ?
  H    H    H   108.8(18)     20_556   24_666 ?
  H    H    H   108.8(12)     21_566   22_556 ?
  H    H    H   105.0(18)     21_566   23_656 ?
  H    H    H   6.4(9)        21_566   24_666 ?
  H    H    H   103.4(17)     22_556   23_656 ?
  H    H    H   103.4(12)     22_556   24_666 ?
  H    H    H   110.1(18)     23_656   24_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                       3.1420(1)
_cell_length_b                       3.1420(1)
_cell_length_c                       4.7440(4)
_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        30
_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                6.4051
_pd_proc_ls_prof_wR_factor               8.2725
_pd_proc_ls_prof_wR_expected             3.2376
 
#  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               16.4880
_pd_proc_ls_prof_cwR_factor              15.4864
_pd_proc_ls_prof_cwR_expected             6.0609
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 6.5287
_pd_proc_ls_prof_echi2                6.8136
 
#  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               10.5502
_pd_proc_2theta_range_max              131.9692
_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     0.0068(9)   1.00000    Uiso MG  
 O   0.33333     0.66667     0.2159(13)  0.0030(5)   1.00006    Uiso O   
 H   0.370(8)    0.739(8)    0.424(3)    0.015(5)    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     2.083(3)      1_445 ?
Mg    O     2.083(3)      1_545 ?
Mg    O     2.083(3)          . ?
Mg    O     2.083(3)      7_555 ?
Mg    O     2.083(3)      7_565 ?
Mg    O     2.083(3)      7_665 ?
O     Mg    2.083(3)          . ?
O     Mg    2.083(3)      1_565 ?
O     Mg    2.083(3)      1_665 ?
O     H     1.007(16)         . ?
O     H     1.007(16)     2_665 ?
O     H     1.007(16)     3_565 ?
O     H     1.007(16)     4_665 ?
O     H     1.007(16)     5_555 ?
O     H     1.007(16)     6_565 ?
O     H     2.352(19)     7_676 ?
O     H     2.352(19)     8_456 ?
O     H     2.35(2)       9_656 ?
O     H     2.352(19)    10_456 ?
O     H     2.352(19)    11_676 ?
O     H     2.35(2)      12_656 ?
H     O     1.007(16)         . ?
H     O     2.352(19)     7_676 ?
H     H     0.34(3)       2_665 ?
H     H     0.34(4)       3_565 ?
H     H     0.34(3)       4_665 ?
H     H     0.00(4)       5_555 ?
H     H     0.34(4)       6_565 ?
H     H     2.17(3)       7_566 ?
H     H     2.16(4)       7_666 ?
H     H     1.59(3)       7_676 ?
H     H     1.87(3)       8_456 ?
H     H     2.14(4)       8_556 ?
H     H     1.87(3)       8_566 ?
H     H     2.14(3)       9_556 ?
H     H     1.87(4)       9_656 ?
H     H     1.87(3)       9_666 ?
H     H     1.87(3)      10_456 ?
H     H     2.13(4)      10_556 ?
H     H     1.87(3)      10_566 ?
H     H     2.16(3)      11_566 ?
H     H     2.16(4)      11_666 ?
H     H     1.59(3)      11_676 ?
H     H     2.14(3)      12_556 ?
H     H     1.87(4)      12_656 ?
H     H     1.87(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   97.90(12)      1_445    2_545 ?
  O   Mg    O   97.90(12)      1_445    3_555 ?
  O   Mg    O   82.1(3)        1_445    4_555 ?
  O   Mg    O   82.1(3)        1_445    5_565 ?
  O   Mg    O   180.0(3)       1_445    6_665 ?
  O   Mg    O   97.90(12)      2_545    3_555 ?
  O   Mg    O   82.1(3)        2_545    4_555 ?
  O   Mg    O   180.0(3)       2_545    5_565 ?
  O   Mg    O   82.1(3)        2_545    6_665 ?
  O   Mg    O   180.0(3)       3_555    4_555 ?
  O   Mg    O   82.1(3)        3_555    5_565 ?
  O   Mg    O   82.1(3)        3_555    6_665 ?
  O   Mg    O   97.90(12)      4_555    5_565 ?
  O   Mg    O   97.90(12)      4_555    6_665 ?
  O   Mg    O   97.90(12)      5_565    6_665 ?
 Mg    O   Mg   97.90(12)          .    2_565 ?
 Mg    O   Mg   97.90(12)          .    3_665 ?
 Mg    O    H   130.7(17)          .    4_555 ?
 Mg    O    H   113.5(16)          .    5_665 ?
 Mg    O    H   113.3(16)          .    6_565 ?
 Mg    O    H   113.3(16)          .    7_665 ?
 Mg    O    H   130.7(17)          .    8_555 ?
 Mg    O    H   113.5(16)          .    9_565 ?
 Mg    O    H   162.9(11)          .   10_676 ?
 Mg    O    H   93.3(9)            .   11_456 ?
 Mg    O    H   93.3(9)            .   12_656 ?
 Mg    O    H   93.3(9)            .   13_456 ?
 Mg    O    H   162.9(11)          .   14_676 ?
 Mg    O    H   93.3(9)            .   15_656 ?
 Mg    O   Mg   97.90(12)      2_565    3_665 ?
 Mg    O    H   113.5(19)      2_565    4_555 ?
 Mg    O    H   113.3(19)      2_565    5_665 ?
 Mg    O    H   131(2)         2_565    6_565 ?
 Mg    O    H   113.5(19)      2_565    7_665 ?
 Mg    O    H   113.3(19)      2_565    8_555 ?
 Mg    O    H   131(2)         2_565    9_565 ?
 Mg    O    H   93.3(8)        2_565   10_676 ?
 Mg    O    H   93.3(8)        2_565   11_456 ?
 Mg    O    H   162.9(14)      2_565   12_656 ?
 Mg    O    H   93.3(8)        2_565   13_456 ?
 Mg    O    H   93.3(8)        2_565   14_676 ?
 Mg    O    H   162.9(14)      2_565   15_656 ?
 Mg    O    H   113.3(16)      3_665    4_555 ?
 Mg    O    H   130.7(17)      3_665    5_665 ?
 Mg    O    H   113.5(16)      3_665    6_565 ?
 Mg    O    H   130.7(17)      3_665    7_665 ?
 Mg    O    H   113.5(16)      3_665    8_555 ?
 Mg    O    H   113.3(16)      3_665    9_565 ?
 Mg    O    H   93.3(9)        3_665   10_676 ?
 Mg    O    H   162.9(11)      3_665   11_456 ?
 Mg    O    H   93.3(9)        3_665   12_656 ?
 Mg    O    H   162.9(11)      3_665   13_456 ?
 Mg    O    H   93.3(9)        3_665   14_676 ?
 Mg    O    H   93.3(9)        3_665   15_656 ?
  H    O    H   19.5(14)       4_555    5_665 ?
  H    O    H   19.5(15)       4_555    6_565 ?
  H    O    H   19.6(14)       4_555    7_665 ?
  H    O    H   0.2(13)        4_555    8_555 ?
  H    O    H   19.4(15)       4_555    9_565 ?
  H    O    H   32.2(15)       4_555   10_676 ?
  H    O    H   49.9(16)       4_555   11_456 ?
  H    O    H   50(2)          4_555   12_656 ?
  H    O    H   49.9(16)       4_555   13_456 ?
  H    O    H   32.2(15)       4_555   14_676 ?
  H    O    H   50(2)          4_555   15_656 ?
  H    O    H   19.5(15)       5_665    6_565 ?
  H    O    H   0.2(13)        5_665    7_665 ?
  H    O    H   19.4(14)       5_665    8_555 ?
  H    O    H   19.6(15)       5_665    9_565 ?
  H    O    H   49.8(16)       5_665   10_676 ?
  H    O    H   32.2(15)       5_665   11_456 ?
  H    O    H   50(2)          5_665   12_656 ?
  H    O    H   32.2(15)       5_665   13_456 ?
  H    O    H   49.8(16)       5_665   14_676 ?
  H    O    H   50(2)          5_665   15_656 ?
  H    O    H   19.4(15)       6_565    7_665 ?
  H    O    H   19.6(15)       6_565    8_555 ?
  H    O    H   0.2(13)        6_565    9_565 ?
  H    O    H   49.9(17)       6_565   10_676 ?
  H    O    H   49.8(17)       6_565   11_456 ?
  H    O    H   32.2(19)       6_565   12_656 ?
  H    O    H   49.8(17)       6_565   13_456 ?
  H    O    H   49.9(17)       6_565   14_676 ?
  H    O    H   32.2(19)       6_565   15_656 ?
  H    O    H   19.5(14)       7_665    8_555 ?
  H    O    H   19.5(15)       7_665    9_565 ?
  H    O    H   49.9(16)       7_665   10_676 ?
  H    O    H   32.2(15)       7_665   11_456 ?
  H    O    H   50(2)          7_665   12_656 ?
  H    O    H   32.2(15)       7_665   13_456 ?
  H    O    H   49.9(16)       7_665   14_676 ?
  H    O    H   50(2)          7_665   15_656 ?
  H    O    H   19.5(15)       8_555    9_565 ?
  H    O    H   32.2(15)       8_555   10_676 ?
  H    O    H   49.8(16)       8_555   11_456 ?
  H    O    H   50(2)          8_555   12_656 ?
  H    O    H   49.8(16)       8_555   13_456 ?
  H    O    H   32.2(15)       8_555   14_676 ?
  H    O    H   50(2)          8_555   15_656 ?
  H    O    H   49.8(17)       9_565   10_676 ?
  H    O    H   49.9(17)       9_565   11_456 ?
  H    O    H   32.2(19)       9_565   12_656 ?
  H    O    H   49.9(17)       9_565   13_456 ?
  H    O    H   49.8(17)       9_565   14_676 ?
  H    O    H   32.2(19)       9_565   15_656 ?
  H    O    H   73.1(10)      10_676   11_456 ?
  H    O    H   73.1(14)      10_676   12_656 ?
  H    O    H   73.0(10)      10_676   13_456 ?
  H    O    H   0.1(6)        10_676   14_676 ?
  H    O    H   73.1(14)      10_676   15_656 ?
  H    O    H   73.1(14)      11_456   12_656 ?
  H    O    H   0.1(6)        11_456   13_456 ?
  H    O    H   73.1(10)      11_456   14_676 ?
  H    O    H   73.0(14)      11_456   15_656 ?
  H    O    H   73.1(14)      12_656   13_456 ?
  H    O    H   73.0(14)      12_656   14_676 ?
  H    O    H   0.1(8)        12_656   15_656 ?
  H    O    H   73.1(10)      13_456   14_676 ?
  H    O    H   73.1(14)      13_456   15_656 ?
  H    O    H   73.1(14)      14_676   15_656 ?
  O    H    O   147.8(12)          .    2_676 ?
  O    H    H   80(5)              .    3_665 ?
  O    H    H   80(7)              .    4_565 ?
  O    H    H   80(5)              .    5_665 ?
  O    H    H   90(780)            .    6_555 ?
  O    H    H   80(7)              .    7_565 ?
  O    H    H   102.0(17)          .    8_566 ?
  O    H    H   102(2)             .    9_666 ?
  O    H    H   128(2)             .   10_676 ?
  O    H    H   105.8(18)          .   11_456 ?
  O    H    H   104(2)             .   12_556 ?
  O    H    H   123.9(19)          .   13_566 ?
  O    H    H   103.8(18)          .   14_556 ?
  O    H    H   106(2)             .   15_656 ?
  O    H    H   124(2)             .   16_666 ?
  O    H    H   105.8(18)          .   17_456 ?
  O    H    H   104(2)             .   18_556 ?
  O    H    H   123.9(19)          .   19_566 ?
  O    H    H   102.0(17)          .   20_566 ?
  O    H    H   102(2)             .   21_666 ?
  O    H    H   128(2)             .   22_676 ?
  O    H    H   103.7(18)          .   23_556 ?
  O    H    H   106(2)             .   24_656 ?
  O    H    H   124(2)             .   25_666 ?
  O    H    H   126(5)         2_676    3_665 ?
  O    H    H   127(8)         2_676    4_565 ?
  O    H    H   127(5)         2_676    5_665 ?
  O    H    H   90(801)        2_676    6_555 ?
  O    H    H   127(8)         2_676    7_565 ?
  O    H    H   99.8(11)       2_676    8_566 ?
  O    H    H   99.9(16)       2_676    9_666 ?
  O    H    H   19.7(12)       2_676   10_676 ?
  O    H    H   95.1(12)       2_676   11_456 ?
  O    H    H   94.6(16)       2_676   12_556 ?
  O    H    H   24.3(10)       2_676   13_566 ?
  O    H    H   94.4(11)       2_676   14_556 ?
  O    H    H   95.1(17)       2_676   15_656 ?
  O    H    H   24.3(11)       2_676   16_666 ?
  O    H    H   95.1(12)       2_676   17_456 ?
  O    H    H   94.5(16)       2_676   18_556 ?
  O    H    H   24.3(10)       2_676   19_566 ?
  O    H    H   99.8(11)       2_676   20_566 ?
  O    H    H   99.9(16)       2_676   21_666 ?
  O    H    H   19.7(12)       2_676   22_676 ?
  O    H    H   94.5(11)       2_676   23_556 ?
  O    H    H   95.2(17)       2_676   24_656 ?
  O    H    H   24.3(11)       2_676   25_666 ?
  H    H    H   60(10)         3_665    4_565 ?
  H    H    H   0(6)           3_665    5_665 ?
  H    H    H   60(856)        3_665    6_555 ?
  H    H    H   60(10)         3_665    7_565 ?
  H    H    H   28(6)          3_665    8_566 ?
  H    H    H   81(8)          3_665    9_666 ?
  H    H    H   140(7)         3_665   10_676 ?
  H    H    H   32(6)          3_665   11_456 ?
  H    H    H   90(8)          3_665   12_556 ?
  H    H    H   147(7)         3_665   13_566 ?
  H    H    H   35(6)          3_665   14_556 ?
  H    H    H   85(8)          3_665   15_656 ?
  H    H    H   138(7)         3_665   16_666 ?
  H    H    H   33(6)          3_665   17_456 ?
  H    H    H   90(8)          3_665   18_556 ?
  H    H    H   147(7)         3_665   19_566 ?
  H    H    H   28(6)          3_665   20_566 ?
  H    H    H   81(8)          3_665   21_666 ?
  H    H    H   140(7)         3_665   22_676 ?
  H    H    H   35(6)          3_665   23_556 ?
  H    H    H   85(8)          3_665   24_656 ?
  H    H    H   138(7)         3_665   25_666 ?
  H    H    H   60(10)         4_565    5_665 ?
  H    H    H   120(1027)      4_565    6_555 ?
  H    H    H   0(9)           4_565    7_565 ?
  H    H    H   81(8)          4_565    8_566 ?
  H    H    H   28(9)          4_565    9_666 ?
  H    H    H   141(9)         4_565   10_676 ?
  H    H    H   84(8)          4_565   11_456 ?
  H    H    H   36(9)          4_565   12_556 ?
  H    H    H   139(9)         4_565   13_566 ?
  H    H    H   90(9)          4_565   14_556 ?
  H    H    H   33(9)          4_565   15_656 ?
  H    H    H   148(9)         4_565   16_666 ?
  H    H    H   84(9)          4_565   17_456 ?
  H    H    H   36(9)          4_565   18_556 ?
  H    H    H   139(9)         4_565   19_566 ?
  H    H    H   81(8)          4_565   20_566 ?
  H    H    H   28(9)          4_565   21_666 ?
  H    H    H   141(9)         4_565   22_676 ?
  H    H    H   90(9)          4_565   23_556 ?
  H    H    H   33(9)          4_565   24_656 ?
  H    H    H   148(9)         4_565   25_666 ?
  H    H    H   60(856)        5_665    6_555 ?
  H    H    H   60(10)         5_665    7_565 ?
  H    H    H   28(6)          5_665    8_566 ?
  H    H    H   81(8)          5_665    9_666 ?
  H    H    H   140(7)         5_665   10_676 ?
  H    H    H   33(6)          5_665   11_456 ?
  H    H    H   90(8)          5_665   12_556 ?
  H    H    H   147(7)         5_665   13_566 ?
  H    H    H   35(6)          5_665   14_556 ?
  H    H    H   85(8)          5_665   15_656 ?
  H    H    H   139(7)         5_665   16_666 ?
  H    H    H   33(6)          5_665   17_456 ?
  H    H    H   90(8)          5_665   18_556 ?
  H    H    H   147(7)         5_665   19_566 ?
  H    H    H   28(6)          5_665   20_566 ?
  H    H    H   81(8)          5_665   21_666 ?
  H    H    H   141(7)         5_665   22_676 ?
  H    H    H   35(6)          5_665   23_556 ?
  H    H    H   85(8)          5_665   24_656 ?
  H    H    H   138(7)         5_665   25_666 ?
  H    H    H   120(1029)      6_555    7_565 ?
  H    H    H   43(878)        6_555    8_566 ?
  H    H    H   137(1045)      6_555    9_666 ?
  H    H    H   90(896)        6_555   10_676 ?
  H    H    H   41(885)        6_555   11_456 ?
  H    H    H   145(1049)      6_555   12_556 ?
  H    H    H   95(886)        6_555   13_566 ?
  H    H    H   35(905)        6_555   14_556 ?
  H    H    H   139(1039)      6_555   15_656 ?
  H    H    H   85(919)        6_555   16_666 ?
  H    H    H   41(886)        6_555   17_456 ?
  H    H    H   145(1049)      6_555   18_556 ?
  H    H    H   95(886)        6_555   19_566 ?
  H    H    H   43(878)        6_555   20_566 ?
  H    H    H   137(1045)      6_555   21_666 ?
  H    H    H   90(896)        6_555   22_676 ?
  H    H    H   35(905)        6_555   23_556 ?
  H    H    H   138(1039)      6_555   24_656 ?
  H    H    H   85(919)        6_555   25_666 ?
  H    H    H   81(8)          7_565    8_566 ?
  H    H    H   28(9)          7_565    9_666 ?
  H    H    H   141(9)         7_565   10_676 ?
  H    H    H   85(9)          7_565   11_456 ?
  H    H    H   35(9)          7_565   12_556 ?
  H    H    H   139(9)         7_565   13_566 ?
  H    H    H   90(9)          7_565   14_556 ?
  H    H    H   33(9)          7_565   15_656 ?
  H    H    H   147(9)         7_565   16_666 ?
  H    H    H   85(9)          7_565   17_456 ?
  H    H    H   35(9)          7_565   18_556 ?
  H    H    H   139(9)         7_565   19_566 ?
  H    H    H   81(8)          7_565   20_566 ?
  H    H    H   28(9)          7_565   21_666 ?
  H    H    H   141(9)         7_565   22_676 ?
  H    H    H   90(9)          7_565   23_556 ?
  H    H    H   33(9)          7_565   24_656 ?
  H    H    H   147(9)         7_565   25_666 ?
  H    H    H   93(2)          8_566    9_666 ?
  H    H    H   112.5(18)      8_566   10_676 ?
  H    H    H   4.8(11)        8_566   11_456 ?
  H    H    H   101(2)         8_566   12_556 ?
  H    H    H   119.3(17)      8_566   13_566 ?
  H    H    H   9.1(11)        8_566   14_556 ?
  H    H    H   95(2)          8_566   15_656 ?
  H    H    H   110.9(17)      8_566   16_666 ?
  H    H    H   4.9(11)        8_566   17_456 ?
  H    H    H   101(2)         8_566   18_556 ?
  H    H    H   119.2(17)      8_566   19_566 ?
  H    H    H   0.1(10)        8_566   20_566 ?
  H    H    H   93(2)          8_566   21_666 ?
  H    H    H   112.6(18)      8_566   22_676 ?
  H    H    H   9.0(11)        8_566   23_556 ?
  H    H    H   95(2)          8_566   24_656 ?
  H    H    H   110.8(17)      8_566   25_666 ?
  H    H    H   113(3)         9_666   10_676 ?
  H    H    H   95(2)          9_666   11_456 ?
  H    H    H   9.1(16)        9_666   12_556 ?
  H    H    H   111(2)         9_666   13_566 ?
  H    H    H   101(2)         9_666   14_556 ?
  H    H    H   4.9(17)        9_666   15_656 ?
  H    H    H   119(2)         9_666   16_666 ?
  H    H    H   95(2)          9_666   17_456 ?
  H    H    H   9.1(16)        9_666   18_556 ?
  H    H    H   111(2)         9_666   19_566 ?
  H    H    H   93(2)          9_666   20_566 ?
  H    H    H   0.1(15)        9_666   21_666 ?
  H    H    H   113(3)         9_666   22_676 ?
  H    H    H   101(2)         9_666   23_556 ?
  H    H    H   4.9(17)        9_666   24_656 ?
  H    H    H   119(2)         9_666   25_666 ?
  H    H    H   107.7(19)     10_676   11_456 ?
  H    H    H   106(3)        10_676   12_556 ?
  H    H    H   6.7(14)       10_676   13_566 ?
  H    H    H   105.3(18)     10_676   14_556 ?
  H    H    H   108(3)        10_676   15_656 ?
  H    H    H   6.6(14)       10_676   16_666 ?
  H    H    H   107.6(19)     10_676   17_456 ?
  H    H    H   106(3)        10_676   18_556 ?
  H    H    H   6.7(14)       10_676   19_566 ?
  H    H    H   112.6(18)     10_676   20_566 ?
  H    H    H   113(3)        10_676   21_666 ?
  H    H    H   0.1(15)       10_676   22_676 ?
  H    H    H   105.4(18)     10_676   23_556 ?
  H    H    H   108(3)        10_676   24_656 ?
  H    H    H   6.6(14)       10_676   25_666 ?
  H    H    H   103(2)        11_456   12_556 ?
  H    H    H   114.4(18)     11_456   13_566 ?
  H    H    H   6.1(12)       11_456   14_556 ?
  H    H    H   97(2)         11_456   15_656 ?
  H    H    H   106.1(18)     11_456   16_666 ?
  H    H    H   0.1(12)       11_456   17_456 ?
  H    H    H   103(2)        11_456   18_556 ?
  H    H    H   114.4(18)     11_456   19_566 ?
  H    H    H   4.9(11)       11_456   20_566 ?
  H    H    H   95(2)         11_456   21_666 ?
  H    H    H   107.8(19)     11_456   22_676 ?
  H    H    H   6.1(12)       11_456   23_556 ?
  H    H    H   97(2)         11_456   24_656 ?
  H    H    H   106.0(18)     11_456   25_666 ?
  H    H    H   103(2)        12_556   13_566 ?
  H    H    H   109(2)        12_556   14_556 ?
  H    H    H   6.0(17)       12_556   15_656 ?
  H    H    H   112(2)        12_556   16_666 ?
  H    H    H   103(2)        12_556   17_456 ?
  H    H    H   0.0(16)       12_556   18_556 ?
  H    H    H   103(2)        12_556   19_566 ?
  H    H    H   101(2)        12_556   20_566 ?
  H    H    H   9.0(16)       12_556   21_666 ?
  H    H    H   106(3)        12_556   22_676 ?
  H    H    H   109(2)        12_556   23_556 ?
  H    H    H   6.1(17)       12_556   24_656 ?
  H    H    H   112(2)        12_556   25_666 ?
  H    H    H   112.0(17)     13_566   14_556 ?
  H    H    H   106(2)        13_566   15_656 ?
  H    H    H   10.5(13)      13_566   16_666 ?
  H    H    H   114.3(18)     13_566   17_456 ?
  H    H    H   103(2)        13_566   18_556 ?
  H    H    H   0.1(12)       13_566   19_566 ?
  H    H    H   119.3(17)     13_566   20_566 ?
  H    H    H   111(2)        13_566   21_666 ?
  H    H    H   6.6(14)       13_566   22_676 ?
  H    H    H   112.1(17)     13_566   23_556 ?
  H    H    H   106(2)        13_566   24_656 ?
  H    H    H   10.5(13)      13_566   25_666 ?
  H    H    H   103(2)        14_556   15_656 ?
  H    H    H   103.1(17)     14_556   16_666 ?
  H    H    H   6.0(12)       14_556   17_456 ?
  H    H    H   109(2)        14_556   18_556 ?
  H    H    H   112.0(17)     14_556   19_566 ?
  H    H    H   9.1(11)       14_556   20_566 ?
  H    H    H   101(2)        14_556   21_666 ?
  H    H    H   105.4(18)     14_556   22_676 ?
  H    H    H   0.0(11)       14_556   23_556 ?
  H    H    H   103(2)        14_556   24_656 ?
  H    H    H   103.0(17)     14_556   25_666 ?
  H    H    H   114(3)        15_656   16_666 ?
  H    H    H   97(2)         15_656   17_456 ?
  H    H    H   6.0(17)       15_656   18_556 ?
  H    H    H   106(2)        15_656   19_566 ?
  H    H    H   95(2)         15_656   20_566 ?
  H    H    H   4.9(17)       15_656   21_666 ?
  H    H    H   108(3)        15_656   22_676 ?
  H    H    H   103(2)        15_656   23_556 ?
  H    H    H   0.1(18)       15_656   24_656 ?
  H    H    H   114(3)        15_656   25_666 ?
  H    H    H   106.0(18)     16_666   17_456 ?
  H    H    H   112(2)        16_666   18_556 ?
  H    H    H   10.4(13)      16_666   19_566 ?
  H    H    H   110.9(17)     16_666   20_566 ?
  H    H    H   119(2)        16_666   21_666 ?
  H    H    H   6.7(14)       16_666   22_676 ?
  H    H    H   103.2(17)     16_666   23_556 ?
  H    H    H   114(3)        16_666   24_656 ?
  H    H    H   0.1(13)       16_666   25_666 ?
  H    H    H   103(2)        17_456   18_556 ?
  H    H    H   114.3(18)     17_456   19_566 ?
  H    H    H   4.9(11)       17_456   20_566 ?
  H    H    H   95(2)         17_456   21_666 ?
  H    H    H   107.7(19)     17_456   22_676 ?
  H    H    H   6.0(12)       17_456   23_556 ?
  H    H    H   97(2)         17_456   24_656 ?
  H    H    H   105.9(18)     17_456   25_666 ?
  H    H    H   103(2)        18_556   19_566 ?
  H    H    H   101(2)        18_556   20_566 ?
  H    H    H   9.1(16)       18_556   21_666 ?
  H    H    H   105(3)        18_556   22_676 ?
  H    H    H   109(2)        18_556   23_556 ?
  H    H    H   6.1(17)       18_556   24_656 ?
  H    H    H   112(2)        18_556   25_666 ?
  H    H    H   119.3(17)     19_566   20_566 ?
  H    H    H   111(2)        19_566   21_666 ?
  H    H    H   6.6(14)       19_566   22_676 ?
  H    H    H   112.1(17)     19_566   23_556 ?
  H    H    H   106(2)        19_566   24_656 ?
  H    H    H   10.5(13)      19_566   25_666 ?
  H    H    H   93(2)         20_566   21_666 ?
  H    H    H   112.7(18)     20_566   22_676 ?
  H    H    H   9.1(11)       20_566   23_556 ?
  H    H    H   95(2)         20_566   24_656 ?
  H    H    H   110.9(17)     20_566   25_666 ?
  H    H    H   113(3)        21_666   22_676 ?
  H    H    H   101(2)        21_666   23_556 ?
  H    H    H   4.8(17)       21_666   24_656 ?
  H    H    H   119(2)        21_666   25_666 ?
  H    H    H   105.5(18)     22_676   23_556 ?
  H    H    H   108(3)        22_676   24_656 ?
  H    H    H   6.7(14)       22_676   25_666 ?
  H    H    H   103(2)        23_556   24_656 ?
  H    H    H   103.1(17)     23_556   25_666 ?
  H    H    H   115(3)        24_656   25_666 ?
 
#=============================================================================
 
#=============================================================================
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# may be added at this point.                                                 
#=============================================================================
 
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