data_WONG846_publ

_pd_block_id
  2017-10-13T14:16|WONG846|James_A._Kaduk|nccpan

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-10-13T14:16
_audit_author_name                     "James A. Kaduk"
_audit_update_record
; 2017-10-13T14:16  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 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

#==============================================================================

# 2. 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            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_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
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# 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              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           26
_refine_ls_goodness_of_fit_all         3.24
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         "from C:/zjak01/ICDD/SABWAU01.cif"
_cell_length_a                         19.4993(8)
_cell_length_b                         15.2347(6)
_cell_length_c                         6.56870(30)
_cell_angle_alpha                      90.0
_cell_angle_beta                       104.219(4)
_cell_angle_gamma                      90.0
_cell_volume                           1891.55(10)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Al
Al1     0.5003       0.2437       0.5108       1.0        Uiso   0.03          4
Al
Al2     0.0          0.5          0.0          1.0        Uiso   0.03          2
Al
Al3     0.0          0.5          0.5          1.0        Uiso   0.03          2
O 
O1      0.4999       0.3025       0.2651       1.0        Uiso   0.03          4
O 
O2     -0.0044       0.5521       0.2384       1.0        Uiso   0.03          4
O 
O3      0.9159       0.0696       0.8722       1.0        Uiso   0.03          4
O 
O4      0.9355       0.089        0.5493       1.0        Uiso   0.03          4
O 
O5      0.5573       0.1589       0.4451       1.0        Uiso   0.03          4
O 
O6      0.5825       0.1848       0.141        1.0        Uiso   0.03          4
C 
C1      0.8198       0.10662      0.5895       1.0        Uiso   0.03          4
C 
C2      0.7727       0.10664      0.7154       1.0        Uiso   0.03          4
C 
C3      0.7007       0.12479      0.6281       1.0        Uiso   0.03          4
C 
C4      0.6757       0.14239      0.4176       1.0        Uiso   0.03          4
C 
C5      0.723        0.14221      0.2936       1.0        Uiso   0.03          4
C 
C6      0.7948       0.12424      0.3811       1.0        Uiso   0.03          4
C 
C7      0.8954       0.08731      0.675        1.0        Uiso   0.03          4
C 
C8      0.6009       0.16242      0.3301       1.0        Uiso   0.03          4
H 
H1      0.7895       0.09399      0.8651       1.0        Uiso   0.03          4
H 
H2      0.6672       0.1251       0.7186       1.0        Uiso   0.03          4
H 
H3      0.7062       0.15493      0.1444       1.0        Uiso   0.03          4
H 
H4      0.8283       0.1239       0.2914       1.0        Uiso   0.03          4
O 
O7      0.4141       0.3064       0.8665       1.0        Uiso   0.03          4
O 
O8      0.4424       0.3466       0.5672       1.0        Uiso   0.03          4
O 
O9      0.0632       0.4169       0.4568       1.0        Uiso   0.03          4
O 
O10     0.0861       0.4297       0.1401       1.0        Uiso   0.03          4
C 
C9      0.3237       0.3571       0.5896       1.0        Uiso   0.03          4
C 
C10     0.275        0.3444       0.7067       1.0        Uiso   0.03          4
C 
C11     0.2028       0.3636       0.622        1.0        Uiso   0.03          4
C 
C12     0.1799       0.39517      0.4214       1.0        Uiso   0.03          4
C 
C13     0.2287       0.4083       0.3019       1.0        Uiso   0.03          4
C 
C14     0.301        0.389        0.3875       1.0        Uiso   0.03          4
C 
C15     0.3985       0.33603      0.6785       1.0        Uiso   0.03          4
C 
C16     0.1048       0.41529      0.3356       1.0        Uiso   0.03          4
H 
H5      0.2908       0.3217       0.8491       1.0        Uiso   0.03          4
H 
H6      0.1681       0.3545       0.7066       1.0        Uiso   0.03          4
H 
H7      0.2127       0.431        0.1592       1.0        Uiso   0.03          4
H 
H8      0.3361       0.3979       0.3033       1.0        Uiso   0.03          4
H 
H9      0.495        0.3606       0.279        1.0        Uiso   0.03          4
H 
H10    -0.007        0.6102       0.245        1.0        Uiso   0.03          4
O 
O11     0.5269(15)   0.4836(24)   0.237(5)     0.849(18)  Uiso   0.03          4
H 
H11     0.535        0.524        0.36         1.0        Uiso   0.03          4
H 
H12     0.572        0.478        0.197        1.0        Uiso   0.03          4
O 
O12     0.0171(14)   0.7359(23)   0.161(4)     1.0        Uiso   0.03          4
H 
H13     0.053        0.748        0.279        1.0        Uiso   0.03          4
H 
H14    -0.007        0.7992       0.111        1.0        Uiso   0.03          4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C16 H14 Al2 O11.85"
_chemical_formula_weight               449.82
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Al1       O1              1.84421(7)  .      1_555  N
  Al1       O1              1.81443(7)  .     -2_555  N
  Al1       O5              1.82380(5)  .      1_555  N
  Al1       O6              1.95286(7)  .     -2_555  N
  Al1       O7              1.87711(8)  .     -2_554  N
  Al1       O8              2.01864(6)  .      1_555  N
  Al1       H9              2.32884(7)  .      1_555  N
  Al1       H9              2.39346(7)  .     -2_555  N
  Al2       O2              1.77642(7)  .      1_555  N
  Al2       O2              1.77642(7)  .     -1_565  N
  Al2       O4              1.93008(5)  .      2_655  N
  Al2       O4              1.93008(5)  .     -2_454  N
  Al2       O10             2.01336(8)  .      1_555  N
  Al2       O10             2.01336(8)  .     -1_565  N
  Al2       H10             2.35267(7)  .      1_555  N
  Al2       H10             2.35267(7)  .     -1_565  N
  Al3       O2              1.87556(7)  .      1_555  N
  Al3       O2              1.87556(7)  .     -1_566  N
  Al3       O3              1.96010(8)  .      2_656  N
  Al3       O3              1.96010(8)  .     -2_454  N
  Al3       O9              1.83678(5)  .      1_555  N
  Al3       O9              1.83678(5)  .     -1_566  N
  Al3       H10             2.35172(7)  .      1_555  N
  Al3       H10             2.35172(7)  .     -1_566  N
  O1        Al1             1.84421(7)  .      1_555  N
  O1        Al1             1.81443(7)  .     -2_554  N
  O1        H9            0.897340(30)  .      1_555  N
  O2        Al2             1.77642(7)  .      1_555  N
  O2        Al3             1.87556(7)  .      1_555  N
  O2        H10           0.888250(30)  .      1_555  N
  O3        Al3             1.96010(8)  .      2_646  N
  O3        C7              1.28691(6)  .      1_555  N
  O4        Al2             1.93008(5)  .      2_645  N
  O4        C7              1.26924(5)  .      1_555  N
  O5        Al1             1.82380(5)  .      1_555  N
  O5        C8              1.26956(5)  .      1_555  N
  O6        Al1             1.95286(7)  .     -2_554  N
  O6        C8              1.25258(6)  .      1_555  N
  C1        C2              1.37860(6)  .      1_555  N
  C1        C6              1.36228(7)  .      1_555  N
  C1        C7              1.47253(7)  .      1_555  N
  C1        H1              2.04667(9)  .      1_555  N
  C1        H4              2.02249(9)  .      1_555  N
  C2        C1              1.37860(6)  .      1_555  N
  C2        C3              1.40743(7)  .      1_555  N
  C2        H1              0.97630(5)  .      1_555  N
  C2        H2              2.08152(8)  .      1_555  N
  C3        C2              1.40743(7)  .      1_555  N
  C3        C4              1.37488(7)  .      1_555  N
  C3        H1             2.07791(11)  .      1_555  N
  C3        H2              0.98533(4)  .      1_555  N
  C4        C3              1.37488(7)  .      1_555  N
  C4        C5              1.37228(6)  .      1_555  N
  C4        C8              1.46253(7)  .      1_555  N
  C4        H2              2.04134(9)  .      1_555  N
  C4        H3              2.03346(9)  .      1_555  N
  C5        C4              1.37228(6)  .      1_555  N
  C5        C6              1.40361(7)  .      1_555  N
  C5        H3              0.97347(5)  .      1_555  N
  C5        H4              2.07570(8)  .      1_555  N
  C6        C1              1.36228(7)  .      1_555  N
  C6        C5              1.40361(7)  .      1_555  N
  C6        H3             2.07393(11)  .      1_555  N
  C6        H4              0.98131(4)  .      1_555  N
  C7        O3              1.28691(6)  .      1_555  N
  C7        O4              1.26924(5)  .      1_555  N
  C7        C1              1.47253(7)  .      1_555  N
  C8        O5              1.26956(5)  .      1_555  N
  C8        O6              1.25258(6)  .      1_555  N
  C8        C4              1.46253(7)  .      1_555  N
  H1        C1              2.04667(9)  .      1_555  N
  H1        C2              0.97630(5)  .      1_555  N
  H1        C3             2.07791(11)  .      1_555  N
  H2        C2              2.08152(8)  .      1_555  N
  H2        C3              0.98533(4)  .      1_555  N
  H2        C4              2.04134(9)  .      1_555  N
  H3        C4              2.03346(9)  .      1_555  N
  H3        C5              0.97347(5)  .      1_555  N
  H3        C6             2.07393(11)  .      1_555  N
  H4        C1              2.02249(9)  .      1_555  N
  H4        C5              2.07570(8)  .      1_555  N
  H4        C6              0.98131(4)  .      1_555  N
  O7        Al1             1.87711(8)  .     -2_555  N
  O7        C15             1.27936(6)  .      1_555  N
  O8        Al1             2.01864(6)  .      1_555  N
  O8        C15             1.26516(5)  .      1_555  N
  O8        H11             2.05077(7)  .     -1_666  N
  O9        Al3             1.83678(5)  .      1_555  N
  O9        C16             1.26872(5)  .      1_555  N
  O10       Al2             2.01336(8)  .      1_555  N
  O10       C16             1.26501(6)  .      1_555  N
  C9        C10             1.37466(6)  .      1_555  N
  C9        C14             1.38050(6)  .      1_555  N
  C9        C15             1.46730(7)  .      1_555  N
  C9        H5              2.03597(8)  .      1_555  N
  C9        H8              2.05059(8)  .      1_555  N
  C10       C9              1.37466(6)  .      1_555  N
  C10       C11             1.41151(7)  .      1_555  N
  C10       H5              0.97359(4)  .      1_555  N
  C10       H6              2.08998(9)  .      1_555  N
  C11       C10             1.41151(7)  .      1_555  N
  C11       C12             1.37038(6)  .      1_555  N
  C11       H5             2.07840(11)  .      1_555  N
  C11       H6              0.98518(4)  .      1_555  N
  C12       C11             1.37038(6)  .      1_555  N
  C12       C13             1.38873(6)  .      1_555  N
  C12       C16             1.46649(7)  .      1_555  N
  C12       H6              2.03916(8)  .      1_555  N
  C12       H7              2.05293(8)  .      1_555  N
  C13       C12             1.38873(6)  .      1_555  N
  C13       C14             1.41447(7)  .      1_555  N
  C13       H7              0.97565(4)  .      1_555  N
  C13       H8              2.09797(9)  .      1_555  N
  C14       C9              1.38050(6)  .      1_555  N
  C14       C13             1.41447(7)  .      1_555  N
  C14       H7             2.08673(11)  .      1_555  N
  C14       H8              0.98928(4)  .      1_555  N
  C15       O7              1.27936(6)  .      1_555  N
  C15       O8              1.26516(5)  .      1_555  N
  C15       C9              1.46730(7)  .      1_555  N
  C16       O9              1.26872(5)  .      1_555  N
  C16       O10             1.26501(6)  .      1_555  N
  C16       C12             1.46649(7)  .      1_555  N
  H5        C9              2.03597(8)  .      1_555  N
  H5        C10             0.97359(4)  .      1_555  N
  H5        C11            2.07840(11)  .      1_555  N
  H6        C10             2.08998(9)  .      1_555  N
  H6        C11             0.98518(4)  .      1_555  N
  H6        C12             2.03916(8)  .      1_555  N
  H7        C12             2.05293(8)  .      1_555  N
  H7        C13             0.97565(4)  .      1_555  N
  H7        C14            2.08673(11)  .      1_555  N
  H8        C9              2.05059(8)  .      1_555  N
  H8        C13             2.09797(9)  .      1_555  N
  H8        C14             0.98928(4)  .      1_555  N
  H9        Al1             2.32884(7)  .      1_555  N
  H9        Al1             2.39346(7)  .     -2_554  N
  H9        O1            0.897340(30)  .      1_555  N
  H9        O11                2.01(4)  .      1_555  N
  H10       Al2             2.35267(7)  .      1_555  N
  H10       Al3             2.35172(7)  .      1_555  N
  H10       O2            0.888250(30)  .      1_555  N
  O11       H9                 2.01(4)  .      1_555  N
  O11       H11                1.00(4)  .      1_555  N
  O11       H12              0.983(30)  .      1_555  N
  H11       O8              2.05077(7)  .     -1_666  N
  H11       O11                1.00(4)  .      1_555  N
  H11       H12             1.59296(6)  .      1_555  N
  H12       O11              0.983(30)  .      1_555  N
  H12       H11             1.59296(6)  .      1_555  N
  O12       H13              0.928(25)  .      1_555  N
  O12       H14              1.087(33)  .      1_555  N
  H13       O12              0.928(25)  .      1_555  N
  H13       H14             1.60024(7)  .      1_555  N
  H14       O12              1.087(33)  .      1_555  N
  H14       H13             1.60024(7)  .      1_555  N

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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O1        Al1       O1           173.74600(20)      1_555  .     -2_566  N
  O1        Al1       O5             90.5053(31)      1_555  .      1_555  N
  O1        Al1       O6               86.498(4)      1_555  .     -2_566  N
  O1        Al1       O7               86.837(4)      1_555  .     -2_565  N
  O1        Al1       O8             84.3218(29)      1_555  .      1_555  N
  O1        Al1       O5             94.8037(30)     -2_566  .      1_555  N
  O1        Al1       O6               90.106(4)     -2_566  .     -2_566  N
  O1        Al1       O7               95.817(4)     -2_566  .     -2_565  N
  O1        Al1       O8             90.1844(28)     -2_566  .      1_555  N
  O5        Al1       O6             90.9400(30)      1_555  .     -2_566  N
  O5        Al1       O7             96.5828(28)      1_555  .     -2_565  N
  O5        Al1       O8           173.90770(10)      1_555  .      1_555  N
  O6        Al1       O7           169.98720(30)     -2_566  .     -2_565  N
  O6        Al1       O8             85.5457(29)     -2_566  .      1_555  N
  O7        Al1       O8             86.3672(27)     -2_565  .      1_555  N
  O2        Al2       O2                   180.0      1_555  .     -1_565  N
  O2        Al2       O4             90.4915(31)      1_555  .      2_655  N
  O2        Al2       O4             89.5085(31)      1_555  .     -2_465  N
  O2        Al2       O10              92.875(4)      1_555  .      1_555  N
  O2        Al2       O10              87.125(4)      1_555  .     -1_565  N
  O2        Al2       O4             89.5085(31)     -1_565  .      2_655  N
  O2        Al2       O4             90.4915(31)     -1_565  .     -2_465  N
  O2        Al2       O10              87.125(4)     -1_565  .      1_555  N
  O2        Al2       O10              92.875(4)     -1_565  .     -1_565  N
  O4        Al2       O4                   180.0      2_655  .     -2_465  N
  O4        Al2       O10            86.8931(30)      2_655  .      1_555  N
  O4        Al2       O10            93.1069(30)      2_655  .     -1_565  N
  O4        Al2       O10            93.1069(30)     -2_465  .      1_555  N
  O4        Al2       O10            86.8931(30)     -2_465  .     -1_565  N
  O10       Al2       O10                  180.0      1_555  .     -1_565  N
  O2        Al3       O2                   180.0      1_555  .     -1_566  N
  O2        Al3       O3               90.495(4)      1_555  .      2_656  N
  O2        Al3       O3               89.505(4)      1_555  .     -2_465  N
  O2        Al3       O9             91.8100(31)      1_555  .      1_555  N
  O2        Al3       O9             88.1900(31)      1_555  .     -1_566  N
  O2        Al3       O3               89.505(4)     -1_566  .      2_656  N
  O2        Al3       O3               90.495(4)     -1_566  .     -2_465  N
  O2        Al3       O9             88.1900(31)     -1_566  .      1_555  N
  O2        Al3       O9             91.8100(31)     -1_566  .     -1_566  N
  O3        Al3       O3                   180.0      2_656  .     -2_465  N
  O3        Al3       O9             85.2121(30)      2_656  .      1_555  N
  O3        Al3       O9             94.7879(30)      2_656  .     -1_566  N
  O3        Al3       O9             94.7879(30)     -2_465  .      1_555  N
  O3        Al3       O9             85.2120(30)     -2_465  .     -1_566  N
  O9        Al3       O9                   180.0      1_555  .     -1_566  N
  Al1       O1        Al1           128.1119(27)      1_555  .     -2_554  N
  Al1       O1        H9            111.5772(19)      1_555  .      1_555  N
  Al1       O1        H9             120.0633(9)     -2_565  .      1_555  N
  Al2       O2        Al3           128.1207(27)      1_555  .      1_555  N
  Al2       O2        H10           120.2627(12)      1_555  .      1_555  N
  Al3       O2        H10           111.5496(15)      1_555  .      1_555  N
  Al3       O3        C7            124.3923(31)      2_646  .      1_555  N
  Al2       O4        C7            128.7446(18)      2_645  .      1_555  N
  Al1       O5        C8            130.3132(18)      1_555  .      1_555  N
  Al1       O6        C8            126.1918(30)     -2_565  .      1_555  N
  C2        C1        C6            118.4293(34)      1_555  .      1_555  N
  C2        C1        C7            121.5519(32)      1_555  .      1_555  N
  C6        C1        C7              120.016(4)      1_555  .      1_555  N
  C1        C2        C3            120.0318(32)      1_555  .      1_555  N
  C1        C2        H1            119.7359(33)      1_555  .      1_555  N
  C3        C2        H1              120.232(4)      1_555  .      1_555  N
  C2        C3        C4              121.323(4)      1_555  .      1_555  N
  C2        C3        H2            119.8617(32)      1_555  .      1_555  N
  C4        C3        H2            118.8150(34)      1_555  .      1_555  N
  C3        C4        C5            118.2014(34)      1_555  .      1_555  N
  C3        C4        C8              120.593(4)      1_555  .      1_555  N
  C5        C4        C8            121.1945(32)      1_555  .      1_555  N
  C4        C5        C6            120.3682(32)      1_555  .      1_555  N
  C4        C5        H3            119.2178(34)      1_555  .      1_555  N
  C6        C5        H3              120.413(4)      1_555  .      1_555  N
  C1        C6        C5              121.646(4)      1_555  .      1_555  N
  C1        C6        H4            118.4009(34)      1_555  .      1_555  N
  C5        C6        H4            119.9529(32)      1_555  .      1_555  N
  O3        C7        O4            124.7762(31)      1_555  .      1_555  N
  O3        C7        C1              117.396(4)      1_555  .      1_555  N
  O4        C7        C1            117.8275(33)      1_555  .      1_555  N
  O5        C8        O6            122.0720(32)      1_555  .      1_555  N
  O5        C8        C4            120.4173(32)      1_555  .      1_555  N
  O6        C8        C4              117.491(4)      1_555  .      1_555  N
  Al1       O7        C15           127.0128(32)     -2_566  .      1_555  N
  Al1       O8        C15           119.7037(20)      1_555  .      1_555  N
  Al3       O9        C16           131.8287(17)      1_555  .      1_555  N
  Al2       O10       C16           123.8075(31)      1_555  .      1_555  N
  C10       C9        C14           119.0281(33)      1_555  .      1_555  N
  C10       C9        C15           120.1513(30)      1_555  .      1_555  N
  C14       C9        C15             120.818(4)      1_555  .      1_555  N
  C9        C10       C11           120.6296(30)      1_555  .      1_555  N
  C9        C10       H5            119.2429(32)      1_555  .      1_555  N
  C11       C10       H5              120.127(4)      1_555  .      1_555  N
  C10       C11       C12             120.639(4)      1_555  .      1_555  N
  C10       C11       H6            120.3460(30)      1_555  .      1_555  N
  C12       C11       H6            119.0151(32)      1_555  .      1_555  N
  C11       C12       C13           119.1679(32)      1_555  .      1_555  N
  C11       C12       C16             120.111(4)      1_555  .      1_555  N
  C13       C12       C16           120.7200(30)      1_555  .      1_555  N
  C12       C13       C14           119.9853(31)      1_555  .      1_555  N
  C12       C13       H7            119.4912(32)      1_555  .      1_555  N
  C14       C13       H7              120.523(4)      1_555  .      1_555  N
  C9        C14       C13             120.550(4)      1_555  .      1_555  N
  C9        C14       H8            118.9097(33)      1_555  .      1_555  N
  C13       C14       H8            120.5397(30)      1_555  .      1_555  N
  O7        C15       O8            124.6453(31)      1_555  .      1_555  N
  O7        C15       C9              116.025(4)      1_555  .      1_555  N
  O8        C15       C9            119.3205(31)      1_555  .      1_555  N
  O9        C16       O10           124.3578(32)      1_555  .      1_555  N
  O9        C16       C12           119.6620(33)      1_555  .      1_555  N
  O10       C16       C12             115.979(4)      1_555  .      1_555  N
  H11       O11       H12              107.2(29)      1_555  .      1_555  N
  H13       O12       H14              104.9(31)      1_555  .      1_555  N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# 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
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       ?
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# 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

_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'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Al         8.0    0.000    0.000
 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 
  International_Tables_Vol_C
  O         47.394    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  C         64.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  H         56.0    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
  Si         0.0    0.000    0.000
 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.5

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      0.709319      1.000   K\a~1~  1
                      0.713710      0.000   K\a~2~  2
_pd_proc_ls_prof_R_factor              0.0426
_pd_proc_ls_prof_wR_factor             0.0582
_pd_proc_ls_prof_wR_expected           0.0180
_refine_ls_R_Fsqd_factor               0.14678

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    1844.67     2:   -871.470     3:    31.3937    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =  128.678 #2(GV)   =    0.000 #3(GW)   =    0.786
 #4(GP)   =    0.000 #5(LX)   =    1.886 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -4.9423 #9(sfec) =     0.00
 #10(S/L) =   0.0157 #11(H/L) =   0.0173 #12(eta) =   0.4413
 #13(S400 ) =  3.1E-04 #14(S040 ) =  3.2E-02 #15(S004 ) =  0.0E+00
 #16(S220 ) =  3.0E-03 #17(S202 ) =  5.7E-04 #18(S022 ) =  6.8E-02
 #19(S301 ) = -1.5E-04 #20(S103 ) =  1.8E-03 #21(S121 ) = -1.4E-02
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00500
_pd_proc_info_datetime                 2017-10-13T14:16:07
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              1.0084
_pd_meas_2theta_range_max              49.98834
_pd_meas_2theta_range_inc              0.01671
_pd_proc_2theta_range_min              1.0084
_pd_proc_2theta_range_max              49.98834
_pd_proc_2theta_range_inc              0.01671

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  1976.0    .            .            .
  2048.0    .            .            .
  1992.0    .            .            .
  2093.0    .            .            .
  2105.0    .            .            .
  2157.0    .            .            .
  2131.0    .            .            .
  2112.0    .            .            .
  2217.0    .            .            .
  2213.0    .            .            .
  2217.0    .            .            .
  2325.0    .            .            .
  2324.0    .            .            .
  2256.0    .            .            .
  2331.0    .            .            .
  2303.0    .            .            .
  2357.0    .            .            .
  2344.0    .            .            .
  2417.0    .            .            .
  2447.0    .            .            .
  2418.0    .            .            .
  2412.0    .            .            .
  2399.0    .            .            .
  2412.0    .            .            .
  2389.0    .            .            .
  2383.0    .            .            .
  2333.0    .            .            .
  2362.0    .            .            .
  2405.0    .            .            .
  2267.0    .            .            .
  2387.0    .            .            .
  2308.0    .            .            .
  2208.0    .            .            .
  2310.0    .            .            .
  2232.0    .            .            .
  2232.0    .            .            .
  2221.0    .            .            .
  2245.0    .            .            .
  2228.0    .            .            .
  2183.0    .            .            .
  2245.0    .            .            .
  2206.0    .            .            .
  2105.0    .            .            .
  2149.0    .            .            .
  2155.0    .            .            .
  2193.0    .            .            .
  2062.0    .            .            .
  2142.0    .            .            .
  2122.0    .            .            .
  2048.0    .            .            .
  2134.0    .            .            .
  2134.0    .            .            .
  2129.0    .            .            .
  2146.0    .            .            .
  2151.0    .            .            .
  2081.0    .            .            .
  2055.0    .            .            .
  2056.0    .            .            .
  2169.0    .            .            .
  2056.0    .            .            .
  2100.0    .            .            .
  2006.0    .            .            .
  2059.0    .            .            .
  1998.0    .            .            .
  2063.0    .            .            .
  2083.0    .            .            .
  2040.0    .            .            .
  2075.0    .            .            .
  2062.0    .            .            .
  2055.0    .            .            .
  2083.0    .            .            .
  2024.0    .            .            .
  2017.0    .            .            .
  2012.0    .            .            .
  2055.0    .            .            .
  2006.0    .            .            .
  1946.0    .            .            .
  1989.0    .            .            .
  1995.0    .            .            .
  2035.0    .            .            .
  1943.0    .            .            .
  1964.0    .            .            .
  2098.0    .            .            .
  2067.0    .            .            .
  2018.0    .            .            .
  2069.0    .            .            .
  1967.0    .            .            .
  2028.0    .            .            .
  2050.0    .            .            .
  2041.0    .            .            .
  1977.0    .            .            .
  1998.0    .            .            .
  1953.0    .            .            .
  1967.0    .            .            .
  2050.0    .            .            .
  1963.0    .            .            .
  1952.0    .            .            .
  1961.0    .            .            .
  1969.0    .            .            .
  1978.0    .            .            .
  1957.0    .            .            .
  1946.0    .            .            .
  2107.0    .            .            .
  2034.0    .            .            .
  1943.0    .            .            .
  1954.0    .            .            .
  1977.0    .            .            .
  2007.0    .            .            .
  1924.0    .            .            .
  1957.0    .            .            .
  2014.0    .            .            .
  1926.0    .            .            .
  1947.0    .            .            .
  1960.0    .            .            .
  1977.0    .            .            .
  1976.0    .            .            .
  1909.0    .            .            .
  1968.0    .            .            .
  2040.0    .            .            .
  1816.0    .            .            .
  2065.0     0.000484    2747.53369   1790.74036
  1965.0     0.000509    2746.82422   1802.90686
  1929.0     0.000518    2746.11450   1814.95190
  1948.0     0.000513    2745.40503   1826.87341
  1949.0     0.000513    2744.69556   1838.72327
  1878.0     0.000532    2743.98633   1850.52185
  2024.0     0.000494    2743.27710   1862.23425
  2000.0     0.000500    2742.56787   1873.83569
  1919.0     0.000521    2741.85864   1885.35522
  1964.0     0.000509    2741.14941   1896.83875
  1947.0     0.000514    2740.44043   1908.30444
  2006.0     0.000499    2739.73145   1919.74878
  2031.0     0.000492    2739.02271   1931.17017
  1938.0     0.000516    2738.31372   1942.58911
  2007.0     0.000498    2737.60498   1954.04028
  1954.0     0.000512    2736.89624   1965.56799
  1931.0     0.000518    2736.18774   1977.21936
  1906.0     0.000525    2735.47900   1989.05334
  1912.0     0.000523    2734.77051   2001.14783
  1888.0     0.000530    2734.06201   2013.61182
  1932.0     0.000518    2733.35352   2026.59985
  1897.0     0.000527    2732.64526   2040.34644
  1975.0     0.000506    2731.93701   2055.21509
  1938.0     0.000516    2731.22876   2071.79688
  1946.0     0.000514    2730.52075   2091.22778
  1927.0     0.000519    2729.81250   2116.04419
  1932.0     0.000518    2729.10449   2150.06738
  1926.0     0.000519    2728.39673   2183.65894
  2006.0     0.000499    2727.68872   2173.63354
  1924.0     0.000520    2726.98096   2130.53247
  2023.0     0.000494    2726.27319   2095.96045
  1975.0     0.000506    2725.56543   2085.21753
  2044.0     0.000489    2724.85767   2086.09961
  1995.0     0.000501    2724.15015   2090.16284
  2081.0     0.000481    2723.44263   2095.15601
  1992.0     0.000502    2722.73535   2100.52100
  2062.0     0.000485    2722.02783   2106.03369
  2104.0     0.000475    2721.32056   2111.58154
  2078.0     0.000481    2720.61328   2117.09937
  2051.0     0.000488    2719.90601   2122.55225
  2103.0     0.000476    2719.19897   2127.91577
  2216.0     0.000451    2718.49194   2133.17505
  2310.0     0.000433    2717.78491   2138.32080
  2232.0     0.000448    2717.07813   2143.34595
  2342.0     0.000427    2716.37109   2148.24658
  2309.0     0.000433    2715.66431   2153.01978
  2390.0     0.000418    2714.95752   2157.66309
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  4714.0     0.0002121   2041.97974   4759.96973
  4395.0     0.0002275   2041.33643   4468.10107
  4263.0     0.0002346   2040.69336   4504.77881
  4445.0     0.0002250   2040.05029   4694.53809
  4853.0     0.0002061   2039.40710   4803.89160
  4812.0     0.0002078   2038.76416   4661.18359
  4433.0     0.0002256   2038.12109   4326.01660
  4111.0     0.0002432   2037.47827   4040.00391
  4040.0     0.0002475   2036.83545   4014.69604
  4465.0     0.0002240   2036.19275   4332.70654
  5213.0     0.0001918   2035.55005   4906.16406
  5927.0     0.0001687   2034.90747   5449.15625
  6019.0     0.0001661   2034.26489   5557.04834
  5627.0     0.0001777   2033.62231   5033.80225
  4732.0     0.0002113   2032.97998   4228.24805
  3739.0     0.0002675   2032.33765   3610.21387
  3277.0     0.0003052   2031.69531   3363.44702
  3465.0     0.0002886   2031.05298   3439.04565
  3775.0     0.0002649   2030.41077   3674.22266
  4131.0     0.0002421   2029.76868   3849.08691
  4203.0     0.0002379   2029.12683   3760.88940
  3630.0     0.0002755   2028.48462   3385.72363
  3088.0     0.0003238   2027.84290   2938.03076
  2490.0     0.000402    2027.20093   2594.28491
  2229.0     0.000449    2026.55920   2389.84668
  2268.0     0.000441    2025.91736   2283.04639
  2084.0     0.000480    2025.27563   2223.19604
  2112.0     0.000473    2024.63416   2183.11646
  2006.0     0.000499    2023.99255   2151.46753
  2071.0     0.000483    2023.35120   2124.33228
  2045.0     0.000489    2022.70959   2102.39404
  1979.0     0.000505    2022.06824   2087.16309
  1969.0     0.000508    2021.42712   2078.59106
  1970.0     0.000508    2020.78577   2076.40186
  1938.0     0.000516    2020.14465   2078.62231
  2050.0     0.000488    2019.50342   2084.64233
  1887.0     0.000530    2018.86243   2096.23071
  1956.0     0.000511    2018.22168   2105.61719
  1936.0     0.000517    2017.58069   2111.37158
  1942.0     0.000515    2016.93982   2111.38940
  1962.0     0.000510    2016.29895   2101.89844
  1986.0     0.000504    2015.65833   2096.30078
  1935.0     0.000517    2015.01758   2104.08008
  1981.0     0.000505    2014.37708   2135.73145
  2076.0     0.000482    2013.73669   2198.19336
  2121.0     0.000471    2013.09607   2290.44263
  2253.0     0.000444    2012.45569   2388.12695
  2278.0     0.000439    2011.81531   2467.36304
  2441.0     0.000410    2011.17505   2495.33496
  2375.0     0.000421    2010.53491   2463.97705
  2349.0     0.000426    2009.89465   2401.54321
  2319.0     0.000431    2009.25476   2330.24731
  2139.0     0.000468    2008.61462   2280.24536
  2230.0     0.000448    2007.97473   2263.12598
  2134.0     0.000469    2007.33472   2267.15820
  2200.0     0.000455    2006.69495   2281.97046
  2248.0     0.000445    2006.05530   2286.69116
  2197.0     0.000455    2005.41553   2274.73633
  2243.0     0.000446    2004.77588   2255.46387
  2276.0     0.000439    2004.13623   2239.43921
  2177.0     0.000459    2003.49683   2242.53467
  2289.0     0.000437    2002.85742   2273.06665
  2359.0     0.000424    2002.21790   2336.70947
  2441.0     0.000410    2001.57874   2440.56616
  2603.0     0.000384    2000.93933   2590.11816
  2853.0     0.0003505   2000.30017   2780.46069
  3214.0     0.0003111   1999.66125   2987.85913
  3456.0     0.0002894   1999.02209   3186.88550
  3808.0     0.0002626   1998.38306   3344.71021
  3891.0     0.0002570   1997.74414   3498.27563
  4145.0     0.0002413   1997.10522   3762.34082
  4559.0     0.0002193   1996.46631   4219.59912
  5201.0     0.0001923   1995.82764   4830.21924
  5651.0     0.0001770   1995.18909   5357.73242
  5540.0     0.0001805   1994.55042   5514.01172
  5321.0     0.0001879   1993.91187   5321.16895
  5158.0     0.0001939   1993.27332   5038.05273
  4930.0     0.0002028   1992.63489   4786.56445
  4871.0     0.0002053   1991.99670   4581.44238
  4805.0     0.0002081   1991.35828   4451.39014
  4672.0     0.0002140   1990.72009   4409.33740
  4757.0     0.0002102   1990.08179   4377.55371
  4548.0     0.0002199   1989.44373   4232.15332
  4219.0     0.0002370   1988.80579   3973.33398
  3923.0     0.0002549   1988.16772   3729.42603
  3752.0     0.0002665   1987.52991   3557.41724
  3500.0     0.0002857   1986.89185   3437.64209
  3423.0     0.0002921   1986.25427   3343.75610
  3393.0     0.0002947   1985.61633   3267.43188
  3400.0     0.0002941   1984.97876   3200.48730
  3327.0     0.0003006   1984.34119   3136.57520
  3182.0     0.0003143   1983.70361   3081.60742
  3274.0     0.0003054   1983.06616   3048.93530
  3294.0     0.0003036   1982.42871   3054.96338
  3363.0     0.0002974   1981.79138   3124.18579
  3448.0     0.0002900   1981.15430   3287.27759
  3694.0     0.0002707   1980.51697   3553.04663
  4117.0     0.0002429   1979.87976   3896.39282
  4510.0     0.0002217   1979.24268   4249.88135
  4761.0     0.0002100   1978.60571   4525.33057
  4878.0     0.0002050   1977.96863   4663.84180
  4838.0     0.0002067   1977.33179   4656.23975
  4647.0     0.0002152   1976.69507   4503.25830
  4430.0     0.0002257   1976.05823   4231.40527
  3992.0     0.0002505   1975.42151   3920.42651
  3823.0     0.0002616   1974.78479   3662.10400
  3469.0     0.0002883   1974.14832   3498.32080
  3493.0     0.0002863   1973.51184   3411.25439
  3383.0     0.0002956   1972.87524   3359.74365
  3457.0     0.0002893   1972.23901   3303.93994
  3339.0     0.0002995   1971.60254   3220.03467
  3029.0     0.0003301   1970.96619   3087.75610
  2923.0     0.0003421   1970.33020   2914.42236
  2748.0     0.000364    1969.69397   2731.27100
  2475.0     0.000404    1969.05798   2573.99463
  2379.0     0.000420    1968.42188   2471.89917
  2354.0     0.000425    1967.78601   2434.00415
  2384.0     0.000419    1967.15002   2453.43140
  2370.0     0.000422    1966.51428   2509.51538
  2405.0     0.000416    1965.87854   2587.11279
  2652.0     0.000377    1965.24280   2661.78540
  2726.0     0.000367    1964.60730   2718.34644
  2873.0     0.0003481   1963.97156   2738.08911
  2778.0     0.000360    1963.33618   2724.83984
  2788.0     0.000359    1962.70081   2705.92993
  2693.0     0.000371    1962.06531   2711.99902
  2722.0     0.000367    1961.43005   2754.43140
  2882.0     0.0003470   1960.79480   2831.18604
  2947.0     0.0003393   1960.15955   2937.49463
  3155.0     0.0003170   1959.52454   3072.79932
  3361.0     0.0002975   1958.88940   3207.19678
  3430.0     0.0002915   1958.25452   3275.49170
  3233.0     0.0003093   1957.61951   3195.90967
  2973.0     0.0003364   1956.98462   2975.74780
  2695.0     0.000371    1956.34985   2720.79004
  2516.0     0.000397    1955.71509   2528.80981
  2475.0     0.000404    1955.08057   2431.84521
  2430.0     0.000412    1954.44580   2428.75195
  2580.0     0.000388    1953.81140   2503.75757
  2641.0     0.000379    1953.17676   2632.54663
  2731.0     0.000366    1952.54236   2768.56299
  2873.0     0.0003481   1951.90808   2852.17114
  2831.0     0.000353    1951.27368   2835.65967
  2546.0     0.000393    1950.63953   2690.86890
  2401.0     0.000416    1950.00525   2471.89990
  2133.0     0.000469    1949.37122   2272.47974
  2020.0     0.000495    1948.73730   2149.78345
  2034.0     0.000492    1948.10327   2104.63770
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  2010.0     0.000498    1943.03381   2064.02222
  2022.0     0.000495    1942.40039   2096.06689
  2043.0     0.000489    1941.76697   2156.27612
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  2224.0     0.000450    1940.50049   2322.30615
  2221.0     0.000450    1939.86743   2412.61401
  2334.0     0.000428    1939.23425   2498.44092
  2358.0     0.000424    1938.60132   2567.70483
  2409.0     0.000415    1937.96826   2619.55981
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  2673.0     0.000374    1936.70276   2640.47803
  2707.0     0.000369    1936.06982   2608.34619
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  2455.0     0.000407    1934.80444   2503.16357
  2349.0     0.000426    1934.17200   2451.72412
  2220.0     0.000450    1933.53955   2406.66064
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  2266.0     0.000441    1931.64221   2288.25366
  2267.0     0.000441    1931.01001   2250.76978
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  1910.0     0.000524    1925.95447   1981.01831
  1924.0     0.000520    1925.32263   1964.19067
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  2045.0     0.000489    1924.05945   1982.75000
  2012.0     0.000497    1923.42786   2014.57507
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  3133.0     0.0003192   1826.93750   3093.62671
  3112.0     0.0003213   1826.31580   3118.46631
  3168.0     0.0003157   1825.69446   3147.81714
  3382.0     0.0002957   1825.07288   3174.06396
  3455.0     0.0002894   1824.45142   3181.59180
  3292.0     0.0003038   1823.82996   3147.02612
  3297.0     0.0003033   1823.20862   3053.41748
  3021.0     0.0003310   1822.58765   2902.90088
  2780.0     0.000360    1821.96631   2736.08252
  2623.0     0.000381    1821.34521   2606.35010
  2624.0     0.000381    1820.72412   2553.18042
  2441.0     0.000410    1820.10315   2580.39746
  2554.0     0.000392    1819.48206   2655.87134
  2717.0     0.000368    1818.86133   2722.81763
  2742.0     0.000365    1818.24060   2721.53052
  2680.0     0.000373    1817.61975   2629.33057
  2559.0     0.000391    1816.99915   2481.24658
  2416.0     0.000414    1816.37842   2330.98511
  2228.0     0.000449    1815.75781   2213.30981
  2111.0     0.000474    1815.13757   2142.91455
  2126.0     0.000470    1814.51697   2117.33740
  2110.0     0.000474    1813.89673   2124.36206
  2169.0     0.000461    1813.27637   2142.83301
  2236.0     0.000447    1812.65601   2149.95703
  2151.0     0.000465    1812.03601   2130.61865
  2089.0     0.000479    1811.41577   2085.56421
  1964.0     0.000509    1810.79590   2030.33386
  1864.0     0.000536    1810.17578   1984.30273
  1901.0     0.000526    1809.55603   1957.05481
  1833.0     0.000546    1808.93604   1948.10925
  1902.0     0.000526    1808.31628   1953.12378
  1895.0     0.000528    1807.69666   1966.06982
  1925.0     0.000519    1807.07690   1981.35181
  1919.0     0.000521    1806.45740   1997.13171
  1922.0     0.000520    1805.83765   2016.68396
  1916.0     0.000522    1805.21826   2045.00122
  2002.0     0.000500    1804.59900   2084.11719
  2046.0     0.000489    1803.97961   2131.07593
  2110.0     0.000474    1803.36035   2180.02222
  2106.0     0.000475    1802.74109   2223.27124
  2203.0     0.000454    1802.12195   2251.18384
  2238.0     0.000447    1801.50269   2261.36816
  2239.0     0.000447    1800.88379   2248.85254
  2188.0     0.000457    1800.26489   2223.39990
  2147.0     0.000466    1799.64600   2194.82446
  2109.0     0.000474    1799.02722   2172.56128
  2144.0     0.000466    1798.40833   2163.69409
  2100.0     0.000476    1797.78967   2172.04248
  2151.0     0.000465    1797.17114   2193.82202
  2211.0     0.000452    1796.55237   2220.39380
  2254.0     0.000444    1795.93396   2238.51392
  2257.0     0.000443    1795.31543   2238.70386
  2238.0     0.000447    1794.69702   2227.65039
  2254.0     0.000444    1794.07886   2223.91919
  2299.0     0.000435    1793.46045   2243.51416
  2343.0     0.000427    1792.84241   2285.54761
  2361.0     0.000424    1792.22412   2334.82471
  2414.0     0.000414    1791.60620   2365.79517
  2428.0     0.000412    1790.98804   2351.23706
  2473.0     0.000404    1790.37024   2308.77222
  2439.0     0.000410    1789.75232   2270.31201
  2367.0     0.000422    1789.13452   2272.63770
  2455.0     0.000407    1788.51672   2334.61768
  2519.0     0.000397    1787.89893   2443.87646
  2487.0     0.000402    1787.28137   2548.93384
  2622.0     0.000381    1786.66394   2585.85547
  2572.0     0.000389    1786.04639   2542.38428
  2510.0     0.000398    1785.42908   2472.87793
  2482.0     0.000403    1784.81152   2430.02319
  2468.0     0.000405    1784.19421   2437.59106
  2549.0     0.000392    1783.57715   2499.69360
  2667.0     0.000375    1782.95984   2601.50488
  2649.0     0.000378    1782.34277   2709.60059
  2803.0     0.000357    1781.72559   2778.66284
  2786.0     0.000359    1781.10876   2766.67603
  2751.0     0.000364    1780.49170   2664.08765
  2508.0     0.000399    1779.87488   2508.52441
  2385.0     0.000419    1779.25818   2365.00244
  2272.0     0.000440    1778.64136   2284.34204
  2237.0     0.000447    1778.02478   2282.21704
  2204.0     0.000454    1777.40808   2339.75732
  2373.0     0.000421    1776.79150   2424.28809
  2547.0     0.000393    1776.17517   2496.75708
  2440.0     0.000410    1775.55859   2524.25928
  2540.0     0.000394    1774.94238   2494.91113
  2385.0     0.000419    1774.32593   2420.11914
  2265.0     0.000442    1773.70984   2334.28296
  2149.0     0.000465    1773.09351   2265.94824
  2222.0     0.000450    1772.47754   2226.30103
  2069.0     0.000483    1771.86157   2211.22095
  2170.0     0.000461    1771.24548   2209.13452
  2142.0     0.000467    1770.62964   2207.48999
  2022.0     0.000495    1770.01367   2199.22339
  2110.0     0.000474    1769.39807   2181.55688
  2010.0     0.000498    1768.78235   2155.65112
  2091.0     0.000478    1768.16663   2127.64331
  2005.0     0.000499    1767.55115   2099.97412
  2041.0     0.000490    1766.93555   2075.46924
  1949.0     0.000513    1766.31995   2055.36060
  1977.0     0.000506    1765.70471   2040.71460
  1973.0     0.000507    1765.08936   2032.05725
  1964.0     0.000509    1764.47412   2029.58325
  1927.0     0.000519    1763.85889   2034.37610
  1968.0     0.000508    1763.24377   2048.33276
  1922.0     0.000520    1762.62854   2072.54028
  2024.0     0.000494    1762.01355   2109.76318
  2046.0     0.000489    1761.39880   2159.07520
  2018.0     0.000496    1760.78369   2220.10962
  2172.0     0.000460    1760.16907   2291.19629
  2343.0     0.000427    1759.55420   2366.64063
  2482.0     0.000403    1758.93945   2436.97461
  2579.0     0.000388    1758.32495   2488.60278
  2587.0     0.000387    1757.71021   2511.63867
  2619.0     0.000382    1757.09583   2510.97656
  2501.0     0.000400    1756.48132   2497.12671
  2648.0     0.000378    1755.86694   2476.81982
  2442.0     0.000410    1755.25281   2448.58496
  2485.0     0.000402    1754.63843   2410.57300
  2408.0     0.000415    1754.02429   2367.13281
  2410.0     0.000415    1753.41003   2328.20142
  2464.0     0.000406    1752.79602   2301.37695
  2473.0     0.000404    1752.18188   2288.45386
  2436.0     0.000411    1751.56812   2287.95825
  2492.0     0.000401    1750.95435   2299.41089
  2393.0     0.000418    1750.34045   2323.57227
  2400.0     0.000417    1749.72681   2353.28735
  2439.0     0.000410    1749.11292   2370.50073
  2438.0     0.000410    1748.49927   2354.02417
  2325.0     0.000430    1747.88586   2294.32251
  2193.0     0.000456    1747.27234   2206.56274
  2104.0     0.000475    1746.65894   2113.01904
  2038.0     0.000491    1746.04553   2032.48450
  1874.0     0.000534    1745.43213   1976.97656
  1944.0     0.000514    1744.81909   1949.39038
  1910.0     0.000524    1744.20581   1947.11218
  1945.0     0.000514    1743.59277   1962.30481
  1984.0     0.000504    1742.97961   1983.22083
  1962.0     0.000510    1742.36682   1998.86133
  1961.0     0.000510    1741.75378   1994.47119
  1886.0     0.000530    1741.14099   1973.18018
  1849.0     0.000541    1740.52820   1944.38403
  1858.0     0.000538    1739.91541   1918.78015
  1919.0     0.000521    1739.30286   1903.51697
  1832.0     0.000546    1738.69006   1901.81726
  1968.0     0.000508    1738.07764   1912.54187
  1960.0     0.000510    1737.46533   1932.55566
  1963.0     0.000509    1736.85278   1959.49048
  1923.0     0.000520    1736.24048   1996.45483
  2033.0     0.000492    1735.62817   2049.25098
  2052.0     0.000487    1735.01599   2129.05859
  2307.0     0.000433    1734.40369   2233.06323
  2445.0     0.000409    1733.79175   2338.57593
  2433.0     0.000411    1733.17981   2407.63330
  2447.0     0.000409    1732.56763   2413.47046
  2409.0     0.000415    1731.95593   2375.53833
  2467.0     0.000405    1731.34387   2346.19922
  2530.0     0.000395    1730.73218   2369.22852
  2748.0     0.000364    1730.12061   2463.05127
  2856.0     0.0003501   1729.50879   2614.00781
  3031.0     0.0003299   1728.89734   2780.94312
  3139.0     0.0003186   1728.28577   2904.53198
  3145.0     0.0003180   1727.67419   2942.04834
  2987.0     0.0003348   1727.06299   2891.53076
  2808.0     0.000356    1726.45154   2761.28955
  2698.0     0.000371    1725.84033   2583.16211
  2586.0     0.000387    1725.22913   2407.60791
  2360.0     0.000424    1724.61804   2279.28809
  2257.0     0.000443    1724.00684   2217.11157
  2252.0     0.000444    1723.39600   2219.28052
  2418.0     0.000414    1722.78503   2266.28027
  2417.0     0.000414    1722.17407   2325.43311
  2408.0     0.000415    1721.56335   2360.45410
  2465.0     0.000406    1720.95239   2351.44507
  2410.0     0.000415    1720.34180   2302.39063
  2236.0     0.000447    1719.73132   2229.36328
  2182.0     0.000458    1719.12061   2148.88745
  2128.0     0.000470    1718.51013   2080.83350
  2020.0     0.000495    1717.89966   2035.46851
  1978.0     0.000506    1717.28931   2013.64270
  2029.0     0.000493    1716.67908   2014.55029
  2048.0     0.000488    1716.06873   2039.13977
  2135.0     0.000468    1715.45874   2091.91162
  2171.0     0.000461    1714.84851   2180.39722
  2321.0     0.000431    1714.23853   2302.81274
  2362.0     0.000423    1713.62842   2433.09277
  2593.0     0.000386    1713.01855   2517.29517
  2662.0     0.000376    1712.40869   2499.43994
  2449.0     0.000408    1711.79883   2378.66406
  2302.0     0.000434    1711.18921   2221.29419
  2154.0     0.000464    1710.57935   2091.45410
  2004.0     0.000499    1709.96973   2018.42493
  2018.0     0.000496    1709.36035   2001.02075
  2038.0     0.000491    1708.75073   2029.03882
  2083.0     0.000480    1708.14148   2091.26050
  2192.0     0.000456    1707.53198   2181.38379
  2263.0     0.000442    1706.92273   2283.72241
  2378.0     0.000421    1706.31348   2364.73438
  2438.0     0.000410    1705.70435   2381.42114
  2336.0     0.000428    1705.09534   2317.82544
  2354.0     0.000425    1704.48621   2205.13525
  2096.0     0.000477    1703.87732   2089.18970
  2014.0     0.000497    1703.26831   1998.34961
  1927.0     0.000519    1702.65955   1939.48828
  1923.0     0.000520    1702.05078   1908.07190
  1824.0     0.000548    1701.44202   1896.60474
  1809.0     0.000553    1700.83337   1898.45935
  1844.0     0.000542    1700.22473   1907.90393
  1790.0     0.000559    1699.61621   1920.99072
  1866.0     0.000536    1699.00793   1929.76123
  1945.0     0.000514    1698.39941   1927.13147
  1875.0     0.000533    1697.79114   1912.51453
  1887.0     0.000530    1697.18274   1892.58423
  1739.0     0.000575    1696.57458   1875.13892
  1809.0     0.000553    1695.96631   1863.88916
  1847.0     0.000541    1695.35828   1861.22388
  1775.0     0.000563    1694.75037   1866.63062
  1808.0     0.000553    1694.14233   1879.06873
  1811.0     0.000552    1693.53455   1895.54480
  1879.0     0.000532    1692.92664   1914.37646
  2023.0     0.000494    1692.31873   1934.34790
  1936.0     0.000517    1691.71130   1952.86182
  2013.0     0.000497    1691.10352   1968.80481
  1937.0     0.000516    1690.49597   1983.04968
  2014.0     0.000497    1689.88843   1999.33081
  2070.0     0.000483    1689.28101   2022.51257
  2037.0     0.000491    1688.67371   2057.12769
  2090.0     0.000478    1688.06628   2101.41699
  2159.0     0.000463    1687.45911   2143.96411
  2272.0     0.000440    1686.85181   2166.49878
  2285.0     0.000438    1686.24475   2156.94653
  2219.0     0.000451    1685.63757   2123.92554
  2177.0     0.000459    1685.03064   2090.31665
  2145.0     0.000466    1684.42383   2071.50684
  2100.0     0.000476    1683.81689   2073.83740
  2220.0     0.000450    1683.21008   2090.12378
  2151.0     0.000465    1682.60327   2110.25415
  2190.0     0.000457    1681.99658   2129.19995
  2217.0     0.000451    1681.39014   2150.81641
  2275.0     0.000440    1680.78345   2179.55566
  2224.0     0.000450    1680.17700   2211.85742
  2259.0     0.000443    1679.57056   2235.35864
  2221.0     0.000450    1678.96411   2248.75317
  2237.0     0.000447    1678.35791   2258.71191
  2296.0     0.000436    1677.75159   2273.27612
  2185.0     0.000458    1677.14551   2295.92700
  2327.0     0.000430    1676.53931   2321.17139
  2364.0     0.000423    1675.93335   2339.11865
  2405.0     0.000416    1675.32727   2340.51758
  2411.0     0.000415    1674.72144   2324.33447
  2439.0     0.000410    1674.11560   2298.15454
  2387.0     0.000419    1673.50977   2273.63208
  2476.0     0.000404    1672.90405   2256.33960
  2477.0     0.000404    1672.29834   2250.42114
  2311.0     0.000433    1671.69275   2252.98267
  2276.0     0.000439    1671.08740   2256.46191
  2235.0     0.000447    1670.48181   2253.10278
  2318.0     0.000431    1669.87634   2241.68286
  2162.0     0.000463    1669.27087   2227.87866
  2220.0     0.000450    1668.66577   2217.84839
  2456.0     0.000407    1668.06042   2215.17676
  2387.0     0.000419    1667.45532   2212.93799
  2335.0     0.000428    1666.85034   2205.38647
  2356.0     0.000424    1666.24524   2184.84033
  2275.0     0.000440    1665.64026   2154.24146
  2206.0     0.000453    1665.03528   2132.42407
  2225.0     0.000449    1664.43054   2133.54443
  2177.0     0.000459    1663.82581   2167.98047
  2318.0     0.000431    1663.22107   2235.59961
  2409.0     0.000415    1662.61646   2325.34082
  2547.0     0.000393    1662.01172   2416.46436
  2666.0     0.000375    1661.40723   2479.17065
  2645.0     0.000378    1660.80298   2486.84961
  2471.0     0.000405    1660.19849   2429.67529
  2456.0     0.000407    1659.59424   2328.90918
  2251.0     0.000444    1658.98987   2214.26538
  2107.0     0.000475    1658.38574   2112.60596
  1947.0     0.000514    1657.78149   2041.16479
  2034.0     0.000492    1657.17749   2008.01807
  2051.0     0.000488    1656.57349   2011.19080
  2096.0     0.000477    1655.96948   2043.25635
  2067.0     0.000484    1655.36560   2093.67188
  2216.0     0.000451    1654.76172   2151.48169
  2245.0     0.000445    1654.15796   2207.62476
  2420.0     0.000413    1653.55444   2259.05322
  2451.0     0.000408    1652.95068   2308.40088
  2568.0     0.000389    1652.34717   2356.33447
  2485.0     0.000402    1651.74353   2384.58130
  2464.0     0.000406    1651.14014   2366.69556
  2492.0     0.000401    1650.53699   2295.83276
  2341.0     0.000427    1649.93347   2203.59253
  2301.0     0.000435    1649.33032   2131.44092
  2282.0     0.000438    1648.72705   2105.52173
  2315.0     0.000432    1648.12402   2130.64282
  2272.0     0.000440    1647.52087   2197.26099
  2345.0     0.000426    1646.91797   2287.88135
  2373.0     0.000421    1646.31506   2386.60864
  2519.0     0.000397    1645.71216   2487.95728
  2701.0     0.000370    1645.10938   2589.45972
  2751.0     0.000364    1644.50659   2676.43677
  2879.0     0.0003473   1643.90381   2725.07593
  2887.0     0.0003464   1643.30139   2722.43726
  2862.0     0.0003494   1642.69873   2677.97021
  2880.0     0.0003472   1642.09631   2617.71875
  2914.0     0.0003432   1641.49377   2559.92041
  2880.0     0.0003472   1640.89160   2518.10815
  2739.0     0.000365    1640.28918   2495.67334
  2703.0     0.000370    1639.68701   2487.98315
  2550.0     0.000392    1639.08484   2485.57788
  2612.0     0.000383    1638.48267   2481.07007
  2577.0     0.000388    1637.88074   2472.01636
  2533.0     0.000395    1637.27869   2461.29077
  2565.0     0.000390    1636.67676   2448.84741
  2556.0     0.000391    1636.07507   2428.90161
  2648.0     0.000378    1635.47314   2396.06104
  2564.0     0.000390    1634.87146   2348.98804
  2614.0     0.000383    1634.26965   2292.24414
  2486.0     0.000402    1633.66809   2233.58618
  2441.0     0.000410    1633.06677   2181.77051
  2279.0     0.000439    1632.46521   2143.78687
  2304.0     0.000434    1631.86389   2117.88257
  2173.0     0.000460    1631.26245   2100.60352
  2142.0     0.000467    1630.66113   2085.19019
  2117.0     0.000472    1630.05994   2066.97388
  2028.0     0.000493    1629.45886   2042.53381
  2005.0     0.000499    1628.85779   2010.88855
  1997.0     0.000501    1628.25671   1975.58472
  2081.0     0.000481    1627.65588   1939.48938
  1989.0     0.000503    1627.05481   1906.46252
  1913.0     0.000523    1626.45398   1878.59082
  1842.0     0.000543    1625.85339   1858.53528
  1937.0     0.000516    1625.25256   1850.15649
  1934.0     0.000517    1624.65198   1857.22449
  1954.0     0.000512    1624.05127   1887.15149
  1974.0     0.000507    1623.45081   1939.78809
  2155.0     0.000464    1622.85046   2009.19470
  2091.0     0.000478    1622.25000   2075.50391
  2176.0     0.000460    1621.64978   2109.64038
  2080.0     0.000481    1621.04944   2089.94336
  2120.0     0.000472    1620.44934   2023.70032
  1984.0     0.000504    1619.84900   1942.78064
  1887.0     0.000530    1619.24902   1875.37219
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  1792.0     0.000558    1617.44922   1824.60583
  1874.0     0.000534    1616.84937   1851.53259
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  2077.0     0.000481    1615.65015   1978.00500
  2065.0     0.000484    1615.05042   2074.18726
  2143.0     0.000467    1614.45093   2167.49756
  2359.0     0.000424    1613.85132   2226.89355
  2351.0     0.000425    1613.25183   2229.54761
  2183.0     0.000458    1612.65259   2174.58496
  2179.0     0.000459    1612.05322   2084.21948
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  1824.0     0.000548    1609.65662   1838.70398
  1852.0     0.000540    1609.05774   1841.63574
  1857.0     0.000539    1608.45886   1872.61365
  1941.0     0.000515    1607.85986   1934.66553
  2045.0     0.000489    1607.26111   2027.49329
  2229.0     0.000449    1606.66235   2141.92480
  2406.0     0.000416    1606.06372   2252.72754
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  2391.0     0.000418    1604.86658   2338.33423
  2398.0     0.000417    1604.26819   2277.35327
  2204.0     0.000454    1603.66956   2165.90942
  1982.0     0.000505    1603.07129   2042.87524
  1951.0     0.000513    1602.47302   1938.45105
  1891.0     0.000529    1601.87476   1868.44495
  1871.0     0.000534    1601.27673   1834.97192
  1858.0     0.000538    1600.67859   1835.18494
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  2063.0     0.000485    1598.88464   1984.77429
  2133.0     0.000469    1598.28687   2048.26147
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  2062.0     0.000485    1595.89600   2036.16772
  2117.0     0.000472    1595.29871   2003.82166
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  2257.0     0.000443    1594.10376   1982.45715
  2041.0     0.000490    1593.50647   1988.55591
  2172.0     0.000460    1592.90906   1994.52087
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  2076.0     0.000482    1589.32690   2032.98669
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  2273.0     0.000440    1588.13330   2133.84180
  2268.0     0.000441    1587.53662   2148.18335
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  2194.0     0.000456    1586.34326   2075.66455
  2140.0     0.000467    1585.74683   2019.27209
  2127.0     0.000470    1585.15051   1965.54248
  1938.0     0.000516    1584.55396   1918.36804
  1922.0     0.000520    1583.95776   1880.70398
  1914.0     0.000522    1583.36145   1856.74036
  1890.0     0.000529    1582.76538   1849.22607
  1893.0     0.000528    1582.16907   1857.90356
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  1882.0     0.000531    1575.02063   1851.02466
  1877.0     0.000533    1574.42542   1845.36670
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  1922.0     0.000520    1568.47583   1911.61011
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  1931.0     0.000518    1566.69238   1831.27771
  1845.0     0.000542    1566.09790   1811.84314
  1860.0     0.000538    1565.50366   1800.48450
  1861.0     0.000537    1564.90918   1797.33887
  1729.0     0.000578    1564.31506   1800.89221
  1769.0     0.000565    1563.72107   1809.01904
  1809.0     0.000553    1563.12683   1816.67468
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  1758.0     0.000569    1558.37646   1748.25378
  1791.0     0.000558    1557.78308   1772.04468
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  1872.0     0.000534    1556.59631   1874.22974
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  2078.0     0.000481    1555.40955   1993.87512
  2207.0     0.000453    1554.81641   2015.17432
  2128.0     0.000470    1554.22314   1994.60486
  2037.0     0.000491    1553.63025   1939.55249
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  1902.0     0.000526    1551.85120   1792.34998
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  2070.0     0.000483    1549.48047   1849.58997
  2045.0     0.000489    1548.88782   1889.90833
  2005.0     0.000499    1548.29529   1935.11963
  2180.0     0.000459    1547.70313   1976.62830
  2141.0     0.000467    1547.11060   2002.04163
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  2105.0     0.000475    1545.92590   1973.41492
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  2319.0     0.000431    1536.45886   2249.33740
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  1178.0     0.000849    1042.44690   1103.99023
  1152.0     0.000868    1041.91162   1101.24817
  1128.0     0.000887    1041.37634   1098.84961
  1125.0     0.000889    1040.84119   1096.91711
  1068.0     0.000936    1040.30591   1095.53040
  1065.0     0.000939    1039.77075   1094.59717
  1101.0     0.000908    1039.23547   1093.95398
  1103.0     0.000907    1038.70068   1093.40906
  1172.0     0.000853    1038.16577   1092.84692
  1104.0     0.000906    1037.63098   1092.22119
  1075.0     0.000930    1037.09619   1091.48535
  1118.0     0.000894    1036.56128   1090.80920
  1072.0     0.000933    1036.02673   1090.44495
  1150.0     0.000870    1035.49219   1090.75562
  1119.0     0.000894    1034.95776   1091.72339
  1163.0     0.000860    1034.42310   1093.43604
  1093.0     0.000915    1033.88867   1095.71606
  1164.0     0.000859    1033.35437   1098.31421
  1122.0     0.000891    1032.82007   1100.76636
  1166.0     0.000858    1032.28577   1102.72229
  1158.0     0.000864    1031.75171   1103.86877
  1150.0     0.000870    1031.21741   1103.93774
  1196.0     0.000836    1030.68347   1102.95068
  1124.0     0.000890    1030.14966   1101.23364
  1110.0     0.000901    1029.61560   1099.01953
  1106.0     0.000904    1029.08179   1096.66101
  1133.0     0.000883    1028.54797   1094.35400
  1153.0     0.000867    1028.01428   1092.26257
  1162.0     0.000861    1027.48071   1090.53650
  1127.0     0.000887    1026.94702   1089.13635
  1062.0     0.000942    1026.41357   1088.00684
  1150.0     0.000870    1025.88000   1087.00415
  1163.0     0.000860    1025.34668   1086.08630
  1061.0     0.000943    1024.81335   1085.35864
  1150.0     0.000870    1024.28003   1084.92480
  1143.0     0.000875    1023.74670   1084.96692
  1169.0     0.000855    1023.21362   1085.50171
  1139.0     0.000878    1022.68066   1086.44751
  1109.0     0.000902    1022.14764   1087.53577
  1165.0     0.000858    1021.61469   1088.40112
  1151.0     0.000869    1021.08167   1088.65369
  1085.0     0.000922    1020.54895   1088.01929
  1094.0     0.000914    1020.01624   1086.47534
  1084.0     0.000923    1019.48358   1084.12732
  1167.0     0.000857    1018.95087   1081.25879
  1130.0     0.000885    1018.41821   1078.02307
  1053.0     0.000950    1017.88574   1074.58435
  1105.0     0.000905    1017.35327   1071.13831
  1077.0     0.000929    1016.82098   1067.79248
  1120.0     0.000893    1016.28864   1064.57886
  1104.0     0.000906    1015.75623   1061.58130
  1139.0     0.000878    1015.22412   1058.80420
  1124.0     0.000890    1014.69208   1056.33533
  1116.0     0.000896    1014.15997   1054.25317
  1120.0     0.000893    1013.62793   1052.71289
  1143.0     0.000875    1013.09595   1051.78723
  1049.0     0.000953    1012.56415   1051.52759
  1093.0     0.000915    1012.03247   1051.88123
  1082.0     0.000924    1011.50055   1052.79858
  1124.0     0.000890    1010.96893   1054.12109
  1060.0     0.000943    1010.43726   1055.70850
  1065.0     0.000939    1009.90582   1057.43994
  1088.0     0.000919    1009.37427   1059.11963
  1060.0     0.000943    1008.84283   1060.58435
  1061.0     0.000943    1008.31158   1061.60498
  1095.0     0.000913    1007.78009   1061.90125
  1093.0     0.000915    1007.24896   1061.26331
  1102.0     0.000907    1006.71783   1059.60156
  1103.0     0.000907    1006.18671   1057.00903
  1132.0     0.000883    1005.65546   1053.76453
  1058.0     0.000945    1005.12457   1050.22571
  1111.0     0.000900    1004.59375   1046.74597
  1091.0    .            .            .
_pd_meas_number_of_points              2932
_pd_proc_number_of_points              2932

_reflns_number_total                   6611
_reflns_limit_h_min                    0
_reflns_limit_h_max                    23
_reflns_limit_k_min                    0
_reflns_limit_k_max                    18
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    7
_reflns_d_resolution_high              0.840
_reflns_d_resolution_low               11.862
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
