Supplementary Data for Likhacheva et al.  Deposit AM-13-022; Jan 2013 American Mineralogist

data_REF1_publ

_pd_block_id
  2012-03-28T14:53|REF1|anya|si

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2012-03-28T14:53
_audit_author_name                     anya
_audit_update_record
; 2012-03-28T14:53  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                4.17
_refine_ls_shift/su_mean               0.99
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           68
_refine_ls_goodness_of_fit_all         0.34
_refine_ls_number_restraints           26
_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                         Ref244kb.cif
_cell_length_a                         16.9590(14)
_cell_length_b                         9.6531(8)
_cell_length_c                         9.2171(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1508.91(18)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "C c c m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,+z+1/2 
       3 +x,-y,+z+1/2 
       4 -x,-y,+z 
      -1 -x,-y,-z 
      -2 +x,-y,-z+1/2 
      -3 -x,+y,-z+1/2 
      -4 +x,+y,-z 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,+z+1/2 
     103 +x+1/2,-y+1/2,+z+1/2 
     104 -x+1/2,-y+1/2,+z 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,-z+1/2 
    -103 -x+1/2,+y+1/2,-z+1/2 
    -104 +x+1/2,+y+1/2,-z 

# 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
Mg
Mg      0.1640(9)    0.5          0.25         1.0        Uiso   0.008         8
Si
Si1     0.1922(5)    0.0820(11)   0.0          1.0        Uiso   0.008         8
Si
Si2     0.0          0.5          0.25         1.0        Uiso   0.008         4
Si
Si3    -0.1391(6)    0.2329(10)   0.0          1.0        Uiso   0.008         8
Si
Si4     0.0503(7)    0.3175(8)    0.0          1.0        Uiso   0.008         8
Al
Al      0.25         0.25         0.2577(21)   1.0        Uiso   0.008         8
O 
O1      0.2472(7)    0.1028(15)   0.1455(14)   1.0        Uiso   0.01         16
O 
O2     -0.1698(9)    0.0788(23)   0.0          1.0        Uiso   0.01          8
O 
O3      0.1217(10)   0.1907(16)   0.0          1.0        Uiso   0.01          8
O 
O4      0.0659(7)    0.4102(12)   0.1590(11)   1.0        Uiso   0.01         16
O 
O5     -0.0435(12)   0.2491(15)   0.0          1.0        Uiso   0.01          8
O 
O6     -0.1716(8)    0.3169(11)   0.1396(12)   1.0        Uiso   0.01         16
Na
Na      0.0          0.0          0.0          0.077      Uiso   0.025         4
F 
Ow1     0.0          0.0          0.25         0.122(13)  Uiso   0.1           4
F 
Ow2    -0.008(20)   -0.027(16)    0.318(5)     0.115(4)   Uiso   0.1          16
F 
Ow3     0.0          0.0          0.0          0.140(12)  Uiso   0.1           4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Al2 F0.72 Mg2 Na0.08 O18 Si7"
_chemical_formula_weight               602.65
_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
  Mg        Si2              2.781(15)  .      1_555  N
  Mg        Al                2.821(8)  .      1_555  N
  Mg        Al                2.821(8)  .     -2_565  N
  Mg        O1               2.045(16)  .    104_555  N
  Mg        O1               2.045(16)  .   -103_445  N
  Mg        O4               2.055(17)  .      1_555  N
  Mg        O4               2.055(17)  .     -2_565  N
  Mg        O6               2.044(11)  .      4_565  N
  Mg        O6               2.044(11)  .     -3_555  N
  Si1       Al               3.039(16)  .      1_555  N
  Si1       Al               3.039(16)  .     -4_555  N
  Si1       O1               1.646(13)  .      1_555  N
  Si1       O1               1.646(13)  .     -4_555  N
  Si1       O2               1.598(22)  .      4_555  N
  Si1       O3               1.591(19)  .      1_555  N
  Si1       Na                3.354(9)  .      1_555  N
  Si2       Mg               2.781(15)  .      1_555  N
  Si2       Mg               2.781(15)  .      4_565  N
  Si2       Si4               3.024(6)  .      1_555  N
  Si2       Si4               3.024(6)  .      2_555  N
  Si2       Si4               3.024(6)  .      3_565  N
  Si2       Si4               3.024(6)  .      4_565  N
  Si2       O4               1.645(11)  .      1_555  N
  Si2       O4               1.645(11)  .      4_565  N
  Si2       O4               1.645(11)  .     -2_565  N
  Si2       O4               1.645(11)  .     -3_555  N
  Si3       Al               2.924(16)  .      2_554  N
  Si3       Al               2.924(16)  .     -3_555  N
  Si3       O2               1.576(23)  .      1_555  N
  Si3       O5               1.629(22)  .      1_555  N
  Si3       O6               1.618(13)  .      1_555  N
  Si3       O6               1.618(13)  .     -4_555  N
  Si3       Na                3.259(9)  .      1_555  N
  Si4       Si2               3.024(6)  .      1_555  N
  Si4       Si2               3.024(6)  .      2_554  N
  Si4       O3               1.722(18)  .      1_555  N
  Si4       O4               1.737(11)  .      1_555  N
  Si4       O4               1.737(11)  .     -4_555  N
  Si4       O5               1.723(21)  .      1_555  N
  Si4       Na                3.181(8)  .      1_555  N
  Al        Mg                2.821(8)  .      1_555  N
  Al        Mg                2.821(8)  .    104_555  N
  Al        Si1              3.039(16)  .      1_555  N
  Al        Si1              3.039(16)  .    104_555  N
  Al        Si3              2.924(16)  .      2_555  N
  Al        Si3              2.924(16)  .    103_555  N
  Al        O1               1.758(17)  .      1_555  N
  Al        O1               1.758(17)  .    104_555  N
  Al        O6               1.754(16)  .     -3_555  N
  Al        O6               1.754(16)  .   -102_445  N
  O1        Mg               2.045(16)  .    104_555  N
  O1        Si1              1.646(13)  .      1_555  N
  O1        Al               1.758(17)  .      1_555  N
  O2        Si1              1.598(22)  .      4_555  N
  O2        Si3              1.576(23)  .      1_555  N
  O2        Na               2.978(15)  .      1_555  N
  O3        Si1              1.591(19)  .      1_555  N
  O3        Si4              1.722(18)  .      1_555  N
  O3        Na               2.766(16)  .      1_555  N
  O4        Mg               2.055(17)  .      1_555  N
  O4        Si2              1.645(11)  .      1_555  N
  O4        Si4              1.737(11)  .      1_555  N
  O5        Si3              1.629(22)  .      1_555  N
  O5        Si4              1.723(21)  .      1_555  N
  O5        Na               2.515(14)  .      1_555  N
  O6        Mg               2.044(11)  .      4_565  N
  O6        Si3              1.618(13)  .      1_555  N
  O6        Al               1.754(16)  .     -3_555  N
  Na        Si1               3.354(9)  .      1_555  N
  Na        Si1               3.354(9)  .      4_555  N
  Na        Si3               3.259(9)  .      1_555  N
  Na        Si3               3.259(9)  .      4_555  N
  Na        Si4               3.181(8)  .      1_555  N
  Na        Si4               3.181(8)  .      4_555  N
  Na        O2               2.978(15)  .      1_555  N
  Na        O2               2.978(15)  .      4_555  N
  Na        O3               2.766(16)  .      1_555  N
  Na        O3               2.766(16)  .      4_555  N
  Na        O5               2.515(14)  .      1_555  N
  Na        O5               2.515(14)  .      4_555  N
  Na        Ow1            2.30428(16)  .      1_555  N
  Na        Ow1            2.30428(16)  .      2_554  N
  Na        Ow2                2.95(5)  .      1_555  N
  Na        Ow2                1.70(6)  .      2_554  N
  Na        Ow2                1.70(6)  .      3_554  N
  Na        Ow2                2.95(5)  .      4_555  N
  Na        Ow2                2.95(5)  .     -1_555  N
  Na        Ow2                1.70(6)  .     -2_555  N
  Na        Ow2                1.70(6)  .     -3_555  N
  Na        Ow2                2.95(5)  .     -4_555  N
  Ow1       Na             2.30428(16)  .      1_555  N
  Ow1       Na             2.30428(16)  .      2_555  N
  Ow1       Ow2                0.69(8)  .      1_555  N
  Ow1       Ow2                0.69(8)  .      4_555  N
  Ow1       Ow2                0.69(8)  .     -2_555  N
  Ow1       Ow2                0.69(8)  .     -3_555  N
  Ow1       Ow3            2.30428(16)  .      1_555  N
  Ow1       Ow3            2.30428(16)  .      2_555  N
  Ow2       Na                 2.95(5)  .      1_555  N
  Ow2       Na                 1.70(6)  .      2_555  N
  Ow2       Ow1                0.69(8)  .      1_555  N
  Ow2       Ow2                 0.6(4)  .      4_555  N
  Ow2       Ow2               1.36(14)  .     -2_555  N
  Ow2       Ow2               1.28(16)  .     -3_555  N
  Ow2       Ow3                1.70(6)  .      2_555  N
  Ow3       Ow1            2.30428(16)  .      1_555  N
  Ow3       Ow1            2.30428(16)  .      2_554  N
  Ow3       Ow2                1.70(6)  .      2_554  N
  Ow3       Ow2                1.70(6)  .      3_554  N
  Ow3       Ow2                1.70(6)  .     -2_555  N
  Ow3       Ow2                1.70(6)  .     -3_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
  Si2       Mg        Al              121.14(26)      1_555  .      1_555  N
  Si2       Mg        Al              121.14(26)      1_555  .     -2_456  N
  Si2       Mg        O1                137.4(5)      1_555  .    104_555  N
  Si2       Mg        O1                137.4(5)      1_555  .   -103_556  N
  Si2       Mg        O4                 36.0(4)      1_555  .      1_555  N
  Si2       Mg        O4                 36.0(4)      1_555  .     -2_566  N
  Si2       Mg        O6                 93.6(6)      1_555  .      4_565  N
  Si2       Mg        O6                 93.6(6)      1_555  .     -3_556  N
  Al        Mg        Al                117.7(5)      1_555  .     -2_456  N
  Al        Mg        O1                 38.3(5)      1_555  .    104_555  N
  Al        Mg        O1                 91.3(6)      1_555  .   -103_556  N
  Al        Mg        O4                 93.9(4)      1_555  .      1_555  N
  Al        Mg        O4                140.3(5)      1_555  .     -2_566  N
  Al        Mg        O6                136.0(7)      1_555  .      4_565  N
  Al        Mg        O6                 38.2(5)      1_555  .     -3_556  N
  Al        Mg        O1                 91.3(6)     -2_566  .    104_555  N
  Al        Mg        O1                 38.3(5)     -2_566  .   -103_556  N
  Al        Mg        O4                140.3(5)     -2_566  .      1_555  N
  Al        Mg        O4                 93.9(4)     -2_566  .     -2_566  N
  Al        Mg        O6                 38.2(5)     -2_566  .      4_565  N
  Al        Mg        O6                136.0(7)     -2_566  .     -3_556  N
  O1        Mg        O1                 85.1(9)    104_555  .   -103_556  N
  O1        Mg        O4                101.5(5)    104_555  .      1_555  N
  O1        Mg        O4                173.4(7)    104_555  .     -2_566  N
  O1        Mg        O6                 98.0(7)    104_555  .      4_565  N
  O1        Mg        O6                 76.6(6)    104_555  .     -3_556  N
  O1        Mg        O4                173.4(7)   -103_556  .      1_555  N
  O1        Mg        O4                101.5(5)   -103_556  .     -2_566  N
  O1        Mg        O6                 76.6(6)   -103_556  .      4_565  N
  O1        Mg        O6                 98.0(7)   -103_556  .     -3_556  N
  O4        Mg        O4                 71.9(8)      1_555  .     -2_566  N
  O4        Mg        O6                102.3(7)      1_555  .      4_565  N
  O4        Mg        O6                 83.7(6)      1_555  .     -3_556  N
  O4        Mg        O6                 83.7(6)     -2_566  .      4_565  N
  O4        Mg        O6                102.3(7)     -2_566  .     -3_556  N
  O6        Mg        O6               172.7(12)      4_565  .     -3_556  N
  O1        Si1       O1               109.1(10)      1_555  .     -4_555  N
  O1        Si1       O2                104.7(7)      1_555  .      4_555  N
  O1        Si1       O3                110.2(7)      1_555  .      1_555  N
  O1        Si1       O2                104.7(7)     -4_555  .      4_555  N
  O1        Si1       O3                110.2(7)     -4_555  .      1_555  N
  O2        Si1       O3                117.5(9)      4_555  .      1_555  N
  Mg        Si2       Mg                   180.0      1_555  .      4_565  N
  Mg        Si2       O4                 47.2(4)      1_555  .      1_555  N
  Mg        Si2       O4                132.8(4)      1_555  .      4_565  N
  Mg        Si2       O4                 47.2(4)      1_555  .     -2_566  N
  Mg        Si2       O4                132.8(4)      1_555  .     -3_556  N
  Mg        Si2       O4                132.8(4)      4_565  .      1_555  N
  Mg        Si2       O4                 47.2(4)      4_565  .      4_565  N
  Mg        Si2       O4                132.8(4)      4_565  .     -2_566  N
  Mg        Si2       O4                 47.2(4)      4_565  .     -3_556  N
  O4        Si2       O4                118.7(8)      1_555  .      4_565  N
  O4        Si2       O4                 94.4(8)      1_555  .     -2_566  N
  O4        Si2       O4                116.4(8)      1_555  .     -3_556  N
  O4        Si2       O4                116.4(8)      4_565  .     -2_566  N
  O4        Si2       O4                 94.4(8)      4_565  .     -3_556  N
  O4        Si2       O4                118.7(8)     -2_566  .     -3_556  N
  O2        Si3       O5                114.8(9)      1_555  .      1_555  N
  O2        Si3       O6                111.1(7)      1_555  .      1_555  N
  O2        Si3       O6                111.1(7)      1_555  .     -4_555  N
  O5        Si3       O6                106.9(7)      1_555  .      1_555  N
  O5        Si3       O6                106.9(7)      1_555  .     -4_555  N
  O6        Si3       O6               105.4(10)      1_555  .     -4_555  N
  O3        Si4       O4                105.0(6)      1_555  .      1_555  N
  O3        Si4       O4                105.0(6)      1_555  .     -4_555  N
  O3        Si4       O5                112.2(8)      1_555  .      1_555  N
  O3        Si4       Na                 60.3(6)      1_555  .      1_555  N
  O4        Si4       O4                115.0(9)      1_555  .     -4_555  N
  O4        Si4       O5                109.8(6)      1_555  .      1_555  N
  O4        Si4       Na                122.5(5)      1_555  .      1_555  N
  O4        Si4       O5                109.8(6)     -4_555  .      1_555  N
  O4        Si4       Na                122.5(5)     -4_555  .      1_555  N
  O5        Si4       Na                 51.9(5)      1_555  .      1_555  N
  Mg        Al        Mg                177.1(8)      1_555  .    104_555  N
  Mg        Al        O1                131.5(8)      1_555  .      1_555  N
  Mg        Al        O1                 46.2(4)      1_555  .    104_555  N
  Mg        Al        O6                 46.1(4)      1_555  .     -3_556  N
  Mg        Al        O6                136.1(8)      1_555  .   -102_556  N
  Mg        Al        O1                 46.2(4)    104_555  .      1_555  N
  Mg        Al        O1                131.5(8)    104_555  .    104_555  N
  Mg        Al        O6                136.1(8)    104_555  .     -3_556  N
  Mg        Al        O6                 46.1(4)    104_555  .   -102_556  N
  O1        Al        O1               107.9(13)      1_555  .    104_555  N
  O1        Al        O6                126.5(5)      1_555  .     -3_556  N
  O1        Al        O6                 92.3(5)      1_555  .   -102_556  N
  O1        Al        O6                 92.3(5)    104_555  .     -3_556  N
  O1        Al        O6                126.5(5)    104_555  .   -102_556  N
  O6        Al        O6               114.7(14)     -3_556  .   -102_556  N
  Mg        O1        Si1               137.9(9)    104_555  .      1_555  N
  Mg        O1        Al                 95.5(6)    104_555  .      1_555  N
  Si1       O1        Al               126.4(10)      1_555  .      1_555  N
  Si1       O2        Si3              174.5(12)      4_555  .      1_555  N
  Si1       O3        Si4              176.0(12)      1_555  .      1_555  N
  Si1       O3        Na                 97.0(8)      1_555  .      1_555  N
  Si4       O3        Na                 87.0(7)      1_555  .      1_555  N
  Mg        O4        Si2                96.9(6)      1_555  .      1_555  N
  Mg        O4        Si4               133.2(8)      1_555  .      1_555  N
  Si2       O4        Si4               126.7(8)      1_555  .      1_555  N
  Si3       O5        Si4              163.0(11)      1_555  .      1_555  N
  Si3       O5        Na                101.5(8)      1_555  .      1_555  N
  Si4       O5        Na                 95.5(8)      1_555  .      1_555  N
  Mg        O6        Si3               143.9(9)      4_565  .      1_555  N
  Mg        O6        Al                 95.6(7)      4_565  .     -3_446  N
  Si3       O6        Al                120.2(9)      1_555  .     -3_446  N
  Si4       Na        Si4                  180.0      1_555  .      4_555  N
  Si4       Na        O3                 32.7(4)      1_555  .      1_555  N
  Si4       Na        O3                147.3(4)      1_555  .      4_555  N
  Si4       Na        O5                 32.6(5)      1_555  .      1_555  N
  Si4       Na        O5                147.4(5)      1_555  .      4_555  N
  Si4       Na        Ow1                   90.0      1_555  .      1_555  N
  Si4       Na        Ow1                   90.0      1_555  .      2_554  N
  Si4       Na        Ow2               95.5(32)      1_555  .      1_555  N
  Si4       Na        Ow2                  97(6)      1_555  .      2_554  N
  Si4       Na        Ow2                  83(6)      1_555  .      3_554  N
  Si4       Na        Ow2               84.5(32)      1_555  .      4_555  N
  Si4       Na        Ow2               84.5(32)      1_555  .     -1_555  N
  Si4       Na        Ow2                  83(6)      1_555  .     -2_556  N
  Si4       Na        Ow2                  97(6)      1_555  .     -3_556  N
  Si4       Na        Ow2               95.5(32)      1_555  .     -4_555  N
  Si4       Na        O3                147.3(4)      4_555  .      1_555  N
  Si4       Na        O3                 32.7(4)      4_555  .      4_555  N
  Si4       Na        O5                147.4(5)      4_555  .      1_555  N
  Si4       Na        O5                 32.6(5)      4_555  .      4_555  N
  Si4       Na        Ow1                   90.0      4_555  .      1_555  N
  Si4       Na        Ow1                   90.0      4_555  .      2_554  N
  Si4       Na        Ow2               84.5(32)      4_555  .      1_555  N
  Si4       Na        Ow2                  83(6)      4_555  .      2_554  N
  Si4       Na        Ow2                  97(6)      4_555  .      3_554  N
  Si4       Na        Ow2               95.5(32)      4_555  .      4_555  N
  Si4       Na        Ow2               95.5(32)      4_555  .     -1_555  N
  Si4       Na        Ow2                  97(6)      4_555  .     -2_556  N
  Si4       Na        Ow2                  83(6)      4_555  .     -3_556  N
  Si4       Na        Ow2               84.5(32)      4_555  .     -4_555  N
  O3        Na        O3                179.9657      1_555  .      4_555  N
  O3        Na        O5                 65.3(6)      1_555  .      1_555  N
  O3        Na        O5                114.7(6)      1_555  .      4_555  N
  O3        Na        Ow1                   90.0      1_555  .      1_555  N
  O3        Na        Ow1                   90.0      1_555  .      2_554  N
  O3        Na        Ow2                  95(5)      1_555  .      1_555  N
  O3        Na        Ow2                 93(10)      1_555  .      2_554  N
  O3        Na        Ow2                 87(10)      1_555  .      3_554  N
  O3        Na        Ow2                  85(5)      1_555  .      4_555  N
  O3        Na        Ow2                  85(5)      1_555  .     -1_555  N
  O3        Na        Ow2                 87(10)      1_555  .     -2_556  N
  O3        Na        Ow2                 93(10)      1_555  .     -3_556  N
  O3        Na        Ow2                  95(5)      1_555  .     -4_555  N
  O3        Na        O5                114.7(6)      4_555  .      1_555  N
  O3        Na        O5                 65.3(6)      4_555  .      4_555  N
  O3        Na        Ow1                   90.0      4_555  .      1_555  N
  O3        Na        Ow1                   90.0      4_555  .      2_554  N
  O3        Na        Ow2                  85(5)      4_555  .      1_555  N
  O3        Na        Ow2                 87(10)      4_555  .      2_554  N
  O3        Na        Ow2                 93(10)      4_555  .      3_554  N
  O3        Na        Ow2                  95(5)      4_555  .      4_555  N
  O3        Na        Ow2                  95(5)      4_555  .     -1_555  N
  O3        Na        Ow2                 93(10)      4_555  .     -2_556  N
  O3        Na        Ow2                 87(10)      4_555  .     -3_556  N
  O3        Na        Ow2                  85(5)      4_555  .     -4_555  N
  O5        Na        O5                   180.0      1_555  .      4_555  N
  O5        Na        Ow1                   90.0      1_555  .      1_555  N
  O5        Na        Ow1                   90.0      1_555  .      2_554  N
  O5        Na        Ow2                  94(4)      1_555  .      1_555  N
  O5        Na        Ow2                 100(6)      1_555  .      2_554  N
  O5        Na        Ow2                  80(6)      1_555  .      3_554  N
  O5        Na        Ow2                  86(4)      1_555  .      4_555  N
  O5        Na        Ow2                  86(4)      1_555  .     -1_555  N
  O5        Na        Ow2                  80(6)      1_555  .     -2_556  N
  O5        Na        Ow2                 100(6)      1_555  .     -3_556  N
  O5        Na        Ow2                  94(4)      1_555  .     -4_555  N
  O5        Na        Ow1                   90.0      4_555  .      1_555  N
  O5        Na        Ow1                   90.0      4_555  .      2_554  N
  O5        Na        Ow2                  86(4)      4_555  .      1_555  N
  O5        Na        Ow2                  80(6)      4_555  .      2_554  N
  O5        Na        Ow2                 100(6)      4_555  .      3_554  N
  O5        Na        Ow2                  94(4)      4_555  .      4_555  N
  O5        Na        Ow2                  94(4)      4_555  .     -1_555  N
  O5        Na        Ow2                 100(6)      4_555  .     -2_556  N
  O5        Na        Ow2                  80(6)      4_555  .     -3_556  N
  O5        Na        Ow2                  86(4)      4_555  .     -4_555  N
  Ow1       Na        Ow1                  180.0      1_555  .      2_554  N
  Ow1       Na        Ow2                   6(4)      1_555  .      1_555  N
  Ow1       Na        Ow2                 170(6)      1_555  .      2_554  N
  Ow1       Na        Ow2                 170(6)      1_555  .      3_554  N
  Ow1       Na        Ow2                   6(4)      1_555  .      4_555  N
  Ow1       Na        Ow2                 174(4)      1_555  .     -1_555  N
  Ow1       Na        Ow2                  10(6)      1_555  .     -2_556  N
  Ow1       Na        Ow2                  10(6)      1_555  .     -3_556  N
  Ow1       Na        Ow2                 174(4)      1_555  .     -4_555  N
  Ow1       Na        Ow2                 174(4)      2_554  .      1_555  N
  Ow1       Na        Ow2                  10(6)      2_554  .      2_554  N
  Ow1       Na        Ow2                  10(6)      2_554  .      3_554  N
  Ow1       Na        Ow2                 174(4)      2_554  .      4_555  N
  Ow1       Na        Ow2                   6(4)      2_554  .     -1_555  N
  Ow1       Na        Ow2                 170(6)      2_554  .     -2_556  N
  Ow1       Na        Ow2                 170(6)      2_554  .     -3_556  N
  Ow1       Na        Ow2                   6(4)      2_554  .     -4_555  N
  Ow2       Na        Ow2                 166(8)      1_555  .      2_554  N
  Ow2       Na        Ow2                172(16)      1_555  .      3_554  N
  Ow2       Na        Ow2                  11(7)      1_555  .      4_555  N
  Ow2       Na        Ow2                  180.0      1_555  .     -1_555  N
  Ow2       Na        Ow2                  14(8)      1_555  .     -2_556  N
  Ow2       Na        Ow2                  8(16)      1_555  .     -3_556  N
  Ow2       Na        Ow2                 169(7)      1_555  .     -4_555  N
  Ow2       Na        Ow2                 19(13)      2_554  .      3_554  N
  Ow2       Na        Ow2                172(16)      2_554  .      4_555  N
  Ow2       Na        Ow2                  14(8)      2_554  .     -1_555  N
  Ow2       Na        Ow2                  180.0      2_554  .     -2_556  N
  Ow2       Na        Ow2                161(13)      2_554  .     -3_556  N
  Ow2       Na        Ow2                  8(16)      2_554  .     -4_555  N
  Ow2       Na        Ow2                 166(8)      3_554  .      4_555  N
  Ow2       Na        Ow2                  8(16)      3_554  .     -1_555  N
  Ow2       Na        Ow2                161(13)      3_554  .     -2_556  N
  Ow2       Na        Ow2                  180.0      3_554  .     -3_556  N
  Ow2       Na        Ow2                  14(8)      3_554  .     -4_555  N
  Ow2       Na        Ow2                 169(7)      4_555  .     -1_555  N
  Ow2       Na        Ow2                  8(16)      4_555  .     -2_556  N
  Ow2       Na        Ow2                  14(8)      4_555  .     -3_556  N
  Ow2       Na        Ow2                  180.0      4_555  .     -4_555  N
  Ow2       Na        Ow2                 166(8)     -1_555  .     -2_556  N
  Ow2       Na        Ow2                172(16)     -1_555  .     -3_556  N
  Ow2       Na        Ow2                  11(7)     -1_555  .     -4_555  N
  Ow2       Na        Ow2                 19(13)     -2_556  .     -3_556  N
  Ow2       Na        Ow2                172(16)     -2_556  .     -4_555  N
  Ow2       Na        Ow2                 166(8)     -3_556  .     -4_555  N
  Na        Ow1       Na                   180.0      1_555  .      2_555  N
  Na        Ow1       Ow2                155(15)      1_555  .      1_555  N
  Na        Ow1       Ow2                155(15)      1_555  .      4_555  N
  Na        Ow1       Ow2                 25(15)      1_555  .     -2_556  N
  Na        Ow1       Ow2                 25(15)      1_555  .     -3_556  N
  Na        Ow1       Ow2                 25(15)      2_555  .      1_555  N
  Na        Ow1       Ow2                 25(15)      2_555  .      4_555  N
  Na        Ow1       Ow2                155(15)      2_555  .     -2_556  N
  Na        Ow1       Ow2                155(15)      2_555  .     -3_556  N
  Ow2       Ow1       Ow2                 49(29)      1_555  .      4_555  N
  Ow2       Ow1       Ow2                159(55)      1_555  .     -2_556  N
  Ow2       Ow1       Ow2                136(26)      1_555  .     -3_556  N
  Ow2       Ow1       Ow2                136(26)      4_555  .     -2_556  N
  Ow2       Ow1       Ow2                159(55)      4_555  .     -3_556  N
  Ow2       Ow1       Ow2                 49(29)     -2_556  .     -3_556  N
  Na        Ow2       Na                 165(10)      1_555  .      2_555  N
  Na        Ow2       Ow1                 19(11)      1_555  .      1_555  N
  Na        Ow2       Ow2                  84(4)      1_555  .      4_555  N
  Na        Ow2       Ow2                  17(9)      1_555  .     -2_556  N
  Na        Ow2       Ow2                 10(20)      1_555  .     -3_556  N
  Na        Ow2       Ow3                165(10)      1_555  .      2_555  N
  Na        Ow2       Ow1                146(21)      2_555  .      1_555  N
  Na        Ow2       Ow2                  80(6)      2_555  .      4_555  N
  Na        Ow2       Ow2                149(17)      2_555  .     -2_556  N
  Na        Ow2       Ow2                162(35)      2_555  .     -3_556  N
  Na        Ow2       Ow3                    0.0      2_555  .      2_555  N
  Ow1       Ow2       Ow2                 65(15)      1_555  .      4_555  N
  Ow1       Ow2       Ow2                 11(28)      1_555  .     -2_556  N
  Ow1       Ow2       Ow2                 22(13)      1_555  .     -3_556  N
  Ow1       Ow2       Ow3                146(21)      1_555  .      2_555  N
  Ow2       Ow2       Ow2                 70(18)      4_555  .     -2_556  N
  Ow2       Ow2       Ow2                 85(24)      4_555  .     -3_556  N
  Ow2       Ow2       Ow3                  80(6)      4_555  .      2_555  N
  Ow2       Ow2       Ow2                 25(16)     -2_556  .     -3_556  N
  Ow2       Ow2       Ow3                149(17)     -2_556  .      2_555  N
  Ow2       Ow2       Ow3                162(35)     -3_556  .      2_555  N
  Ow2       Ow3       Ow2                 19(13)      2_554  .      3_554  N
  Ow2       Ow3       Ow2                  180.0      2_554  .     -2_556  N
  Ow2       Ow3       Ow2                161(13)      2_554  .     -3_556  N
  Ow2       Ow3       Ow2                161(13)      3_554  .     -2_556  N
  Ow2       Ow3       Ow2                  180.0      3_554  .     -3_556  N
  Ow2       Ow3       Ow2                 19(13)     -2_556  .     -3_556  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
  Mg         8.0    0.000    0.000
 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 
  International_Tables_Vol_C
  Si        28.0    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
  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         72.0    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
  Na         0.308    0.000    0.000
 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 
  International_Tables_Vol_C
  F          2.888    0.000    0.000
 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.3685
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0061
_pd_proc_ls_prof_wR_factor             0.0086
_pd_proc_ls_prof_wR_expected           0.0258
_refine_ls_R_Fsqd_factor               0.12924

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    1454.66     2:   -537.014     3:   -20.5056     4:   -127.454    
      5:    147.077     6:   -55.3004     7:   -5.71722     8:    27.0771    
      9:   -27.9281    10:    21.5363    11:   -19.7372    12:    19.9260    
     13:   -15.7919    14:    9.87969    15:   -3.30027    16:    6.67263    
     17:   -5.25652    18:    8.02718    19:   -6.73282    20:    6.13306    
     21:   -10.7165    22:    8.59693    23:   -8.14886    24:    4.94224    
     25:   -3.43992    26:    5.01552    27:   -6.02522    28:    6.45527    
     29:   -5.16867    30:    3.95805    31:   -3.17423    32:    1.80234    
     33:   -4.46070    34:   0.879680    35:  -0.141243    36:   6.360080E-03
;

_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_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.999 Frac     0.163  h= 0.000  k= 1.000  l= 0.000
 AXIS  2 Ratio=     1.077 Frac     0.202  h= 1.000  k= 0.000  l= 0.000
 AXIS  3 Ratio=     1.010 Frac     0.636  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.96876, Max=   1.03358
;

_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =   56.700 #3(GW)   =    3.700
 #4(LX)   =    0.000 #5(LY)   =   45.000 #6(trns) =  -18.600
 #7(asym) =   0.1040 #8(shft) =   0.5450 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.01000
_pd_proc_info_datetime                 2012-03-28T14:53:56
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0.021
_pd_meas_2theta_range_max              34.4532
_pd_meas_2theta_range_inc              0.0141
_pd_proc_2theta_range_min              0.021
_pd_proc_2theta_range_max              34.4532
_pd_proc_2theta_range_inc              0.0141

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
   0.0     .            .            .
   0.0     .            .            .
   0.0     .            .            .
   0.0     .            .            .
   0.0     .            .            .
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_pd_meas_number_of_points              2443
_pd_proc_number_of_points              2443

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   2   0   0 o  25097.277  24891.234  180.00   8.47946  55.19 
   1   1   0 o  22187.848  21821.816  180.00   8.38934  100.00
   1   1   1 o  121.108    154.379     0.00    6.20423   0.59 
   3   1   0 o  10168.725  10147.267  180.00   4.87809  15.01 
   0   2   0 o  10181.313  11214.689  180.00   4.82661   7.74 
   0   0   2 o  18274.746  18473.471   0.00    4.60859  12.32 
   3   1   1 o   0.612      0.079     180.00   4.31151   0.00 
   4   0   0 o  4783.928   4570.615    0.00    4.23973   2.63 
   2   2   0 o  554.674    666.853     0.00    4.19467   0.63 
   2   0   2 o  7521.129   7546.912    0.00    4.04919   7.74 
   1   1   2 o  24202.686  24391.822   0.00    4.03925  50.23 
   2   2   1 o   0.000      9.784      0.00    3.81790   0.00 
   3   1   2 o  35428.05   33059.563  180.00   3.34999  49.81 
   0   2   2 o  47707.92   44537.36   180.00   3.33318  34.11 
   5   1   0 o  2335.819   2292.809    0.00    3.20000   1.47 
   4   2   0 o  3267.378   3408.043    0.00    3.18534   2.08 
   1   3   0 o  485.992    467.614     0.00    3.16134   0.32 
   4   0   2 o  32793.031  34934.875  180.00   3.12021  19.79 
   2   2   2 o  45048.75   48012.42   180.00   3.10212  55.32 
   5   1   1 o  32927.648  34208.313  180.00   3.02300  37.13 
   4   2   1 o  30068.762  31448.830   0.00    3.01063  34.22 
   1   3   1 o  31825.438  32693.982  180.00   2.99034  36.98 
   1   1   3 o  20.359      1.156     180.00   2.88501   0.02 
   6   0   0 o  22986.025  5710.571    0.00    2.82649   5.62 
   3   3   0 o  3708.821   2728.827    0.00    2.79645   1.86 
   3   3   1 o   0.000     64.404      0.00    2.67600   0.00 
   5   1   2 o  12549.248  15695.224   0.00    2.62849  10.76 
   4   2   2 o  12216.430  15025.901   0.00    2.62035  10.56 
   1   3   2 o  6029.375   7617.259    0.00    2.60694   5.30 
   3   1   3 o  103.326    121.821     0.00    2.59972   0.09 
   2   2   3 o   0.016      0.002     180.00   2.47864   0.00 
   6   2   0 o  20616.291  12819.356   0.00    2.43904   7.62 
   0   4   0 o  12372.450  11301.942   0.00    2.41331   2.35 
   6   0   2 o  7351.033   7491.791    0.00    2.40943   2.63 
   3   3   2 o  2148.642   3782.467    0.00    2.39074   1.57 
   6   2   1 o  1239.288   1034.026    0.00    2.35789   0.86 
   7   1   0 o   0.029      0.023      0.00    2.34983   0.00 
   2   0   4 o  827.727    669.763     0.00    2.22365   0.26 
   1   1   4 o  357.258    288.489     0.00    2.22200   0.22 
   5   1   3 o  2421.724   1951.645    0.00    2.21625   1.48 
   4   2   3 o  3017.246   2434.337   180.00   2.21136   1.86 
   1   3   3 o  3250.197   2661.681    0.00    2.20329   2.03 
   6   2   2 o  11682.717  12957.814  180.00   2.15575   6.77 
   0   4   2 o  5180.830   6476.284   180.00   2.13792   1.54 
   8   0   0 o  1010.526   1924.702   180.00   2.11986   0.14 
   4   4   0 o  584.167    684.566    180.00   2.09734   0.16 
   7   1   2 o  3093.990   3542.273    0.00    2.09341   1.67 
   3   1   4 o  8567.479   9457.101   180.00   2.08353   4.70 
   5   3   2 o  7623.124   8331.960    0.00    2.08247   4.18 
   0   2   4 o  5555.296   5907.430   180.00   2.07947   1.54 
   2   4   2 o  10719.190  10753.374   0.00    2.07304   5.96 
   3   3   3 o  56.779     55.304     180.00   2.06808   0.03 
   4   4   1 o  1757.453   1174.458   180.00   2.04506   0.94 
   4   0   4 o  3122.236   1352.763   180.00   2.02459   0.80 
   2   2   4 o  4561.494   1825.655   180.00   2.01963   2.37 
   8   2   0 o  2938.339   7160.797   180.00   1.94091   0.68 
   7   3   0 o  8534.116   14873.222  180.00   1.93545   2.00 
   8   0   2 o  10789.141  17418.889  180.00   1.92589   2.46 
   1   5   0 o  2673.096   4237.023   180.00   1.91825   0.64 
   6   2   3 o  46.504     68.767     180.00   1.91028   0.02 
   4   4   2 o  6213.089   8956.702   180.00   1.90895   2.90 
   8   2   1 o  2884.749   3135.324    0.00    1.89926   1.29 
   7   3   1 o  503.586    433.284    180.00   1.89414   0.23 
   1   5   1 o  2634.046   1557.111    0.00    1.87801   1.21 
   5   1   4 o   2.576      1.831      0.00    1.86993   0.00 
   4   2   4 o  1758.800   1353.900   180.00   1.86700   0.78 
   7   1   3 o  9339.008   7279.979   180.00   1.86650   4.04 
   1   3   4 o  5235.523   4483.117   180.00   1.86213   2.33 
   5   3   3 o  20105.199  18054.475   0.00    1.85874   8.79 
   2   4   3 o  18349.254  17035.010  180.00   1.85202   8.12 
   9   1   0 o  15568.141  14380.338   0.00    1.84942   3.27 
   6   4   0 o  17028.770  14646.792   0.00    1.83533   3.64 
   3   5   0 o  13534.661  12325.387   0.00    1.82703   2.93 
   9   1   1 o  2837.811   3310.516    0.00    1.81328   1.15 
   1   1   5 o   2.448      2.769      0.00    1.80048   0.00 
   6   4   1 o  7398.570   8367.115   180.00   1.79999   3.04 
   3   5   1 o  6326.414   7343.364    0.00    1.79216   2.64 
   8   2   2 o  67.549     78.937     180.00   1.78875   0.03 
   6   0   4 o  16616.398  19368.264   0.00    1.78599   3.31 
   7   3   2 o  57.173     66.392     180.00   1.78447   0.02 
   3   3   4 o  20994.025  23674.064   0.00    1.77834   8.48 
   1   5   2 o  20.225     22.962      0.00    1.77097   0.01 
   4   4   3 o  118.801    430.598    180.00   1.73221   0.05 
   3   1   5 o  288.848    772.770    180.00   1.72441   0.11 
   9   1   2 o  1778.007   2582.832   180.00   1.71637   0.65 
   6   4   2 o  2748.435   2934.318   180.00   1.70509   1.01 
   3   5   2 o  2528.290   2551.144   180.00   1.69843   0.94 
  10   0   0 o  63260.89   63638.96   180.00   1.69589   5.58 
   2   2   5 o  880.699    950.472     0.00    1.68766   0.32 
   5   5   0 o  42730.54   45485.78   180.00   1.67787   7.73 
   6   2   4 o  55674.37   56866.96    0.00    1.67500  19.63 
   0   4   4 o  78436.05   70909.75    0.00    1.66659  14.06 
   5   5   1 o  133.372    119.603     0.00    1.65074   0.05 
   7   1   4 o  5525.811   5352.118   180.00   1.64525   1.87 
   8   2   3 o  9502.847   9747.779    0.00    1.64091   3.19 
   5   3   4 o  2459.834   2552.141   180.00   1.63992   0.84 
   7   3   3 o  4156.083   4410.618   180.00   1.63760   1.40 
   2   4   4 o  1681.075   1817.010   180.00   1.63530   0.58 
   1   5   3 o  4020.000   4414.755    0.00    1.62715   1.38 
   9   3   0 o  11439.215  12554.087  180.00   1.62603   1.88 
   0   6   0 o  10455.956  14216.239  180.00   1.60887   0.89 
   9   3   1 o  382.702    521.437    180.00   1.60130   0.12 
  10   2   0 o  22354.090  29097.568   0.00    1.60000   3.53 
   5   1   5 o  1806.150   2107.282   180.00   1.59735   0.58 
   4   2   5 o  4342.837   4725.976    0.00    1.59551   1.40 
   8   4   0 o  17774.143  17961.566   0.00    1.59267   2.84 
   1   3   5 o  5623.818   5664.302   180.00   1.59247   1.83 
  10   0   2 o  58.243     57.933      0.00    1.59155   0.01 
   9   1   3 o  8794.374   8711.639    0.00    1.58450   2.73 
   2   6   0 o  17603.828  17448.973   0.00    1.58067   2.87 
   5   5   2 o  521.687    511.281    180.00   1.57663   0.17 
  10   2   1 o  161.488    158.133    180.00   1.57643   0.05 
   6   4   3 o  19788.270  19311.164  180.00   1.57561   6.24 
   3   5   3 o  15074.308  14315.248   0.00    1.57035   4.81 
   8   4   1 o   4.568      4.315      0.00    1.56941   0.00 
   8   0   4 o  733.025    663.636     0.00    1.56010   0.11 
   2   6   1 o  221.528    201.815     0.00    1.55793   0.07 
   4   4   4 o  3086.594   3130.570    0.00    1.55106   0.95 
   3   3   5 o  65.326     83.088     180.00   1.53911   0.02 
  11   1   0 o  63.113     62.780      0.00    1.52243   0.01 
   0   0   6 o  50844.36   61789.18    0.00    1.53620   3.82 
   0   6   2 o  9685.137   9275.579   180.00   1.51897   1.46 
   9   3   2 o  6711.003   7706.468   180.00   1.53339   1.97 
   2   0   6 o  1661.637   1579.387    0.00    1.51159   0.24 
  10   2   2 o  7088.980   6741.793    0.00    1.51150   2.01 
   1   1   6 o  1225.327   1168.660    0.00    1.51107   0.36 
   7   5   0 o  304.853    294.053    180.00   1.50986   0.04 
   8   4   2 o   3.680      3.920     180.00   1.50531   0.00 
   4   6   0 o  4299.309   4741.846   180.00   1.50421   0.63 
  11   1   1 o  670.196    789.628    180.00   1.50207   0.19 
   2   6   2 o  850.720    1065.067    0.00    1.49517   0.25 
   7   5   1 o   0.298      0.351      0.00    1.49000   0.00 
   4   6   1 o  706.607    765.093     0.00    1.48457   0.20 
   8   2   4 o  12617.998  13645.711  180.00   1.48448   3.48 
   7   3   4 o  17310.053  18157.234  180.00   1.48203   4.79 
   1   5   4 o  9247.676   9562.258   180.00   1.47427   2.60 
   5   5   3 o  288.827    301.872    180.00   1.47259   0.08 
   6   2   5 o  458.916    484.826     0.00    1.47064   0.13 
   3   1   6 o  13072.257  13399.810  180.00   1.46526   3.57 
   0   2   6 o  11206.646  11256.083  180.00   1.46384   1.54 
   7   1   5 o  2640.602   2949.555   180.00   1.45038   0.70 
   5   3   5 o  45.545     52.179      0.00    1.44673   0.01 
  11   1   2 o  10790.947  12302.544   0.00    1.44559   2.78 
   4   0   6 o  5978.374   6746.141   180.00   1.44431   0.79 
   2   4   5 o  2308.443   2584.994   180.00   1.44356   0.62 
   2   2   6 o  11211.868  12411.940  180.00   1.44251   2.98 
   9   1   4 o  446.929    493.705    180.00   1.44233   0.12 
   9   3   3 o  148.055    155.206     0.00    1.43717   0.04 
   6   4   4 o  402.352    417.552    180.00   1.43561   0.11 
   7   5   2 o  28472.564  29449.391   0.00    1.43482   7.47 
   3   5   4 o  1223.390   1264.170   180.00   1.43163   0.32 
   4   6   2 o  9350.965   9726.322    0.00    1.42997   2.48 
  10   2   3 o  42.198     44.476      0.00    1.41910   0.01 
   8   4   3 o  2527.290   2665.978   180.00   1.41398   0.64 
  12   0   0 o  15006.470  15894.273   0.00    1.41324   0.92 
   2   6   3 o  3814.998   4050.325    0.00    1.40556   0.98 
   6   6   0 o  22398.961  23810.719   0.00    1.39822   2.82 
  11   3   0 o  331.208    387.249    180.00   1.39037   0.04 
  10   4   0 o  3955.470   4599.792   180.00   1.38755   0.48 
   5   1   6 o  12398.200  13995.142   0.00    1.38488   3.01 
   4   4   5 o  99.983     112.460     0.00    1.38462   0.02 
   4   2   6 o  11382.609  12641.306   0.00    1.38369   2.77 
   6   6   1 o  194.595    212.591     0.00    1.38241   0.05 
   1   3   6 o  8711.799   9444.694    0.00    1.38170   2.13 
  11   3   1 o  268.172    296.182     0.00    1.37481   0.06 
   1   7   0 o  4072.695   4521.375   180.00   1.37450   0.50 
  10   4   1 o  1260.607   1459.537   180.00   1.37209   0.30 
  10   0   4 o  2708.256   3421.792   180.00   1.36586   0.31 
  11   1   3 o  2389.907   3070.648   180.00   1.36414   0.55 
   1   7   1 o  53.692     67.972      0.00    1.35946   0.01 
   5   5   4 o  6215.027   7417.350   180.00   1.35639   1.47 
  12   2   0 o  10918.104  13002.213   0.00    1.35630   1.24 
   7   5   3 o  2620.153   3024.772    0.00    1.35508   0.61 
  12   0   2 o  67171.95   69624.86   180.00   1.35114   7.56 
   4   6   3 o  40.141     41.445      0.00    1.35098   0.01 
   6   0   6 o  32.477     32.593     180.00   1.34973   0.00 
   9   5   0 o  11161.981  10951.090   0.00    1.34850   1.28 
   3   3   6 o  354.469    338.064     0.00    1.34642   0.08 
  12   2   1 o  11627.856  10484.605  180.00   1.34185   2.59 
   3   7   0 o  20686.463  18221.090   0.00    1.33974   2.43 
   6   6   2 o  68910.52   60157.80   180.00   1.33800  15.88 
   8   2   5 o  4937.826   4328.339    0.00    1.33664   1.11 
   7   3   5 o  684.230    615.361    180.00   1.33485   0.15 
   9   5   1 o  14135.986  12886.240   0.00    1.33429   3.18 
  11   3   2 o  315.179    328.261     0.00    1.33111   0.07 
   1   5   5 o  2783.094   3268.337    0.00    1.32917   0.64 
  10   4   2 o  946.983    1152.578   180.00   1.32864   0.21 
   9   3   4 o   2.066      2.528     180.00   1.32856   0.00 
   3   7   1 o  9347.656   13694.576  180.00   1.32581   2.15 
   0   6   4 o  627.688    1096.113   180.00   1.31915   0.07 
   1   7   2 o  87.686     145.929    180.00   1.31716   0.02 
  10   2   4 o  20536.971  30825.920   0.00    1.31425   4.42 
   8   4   4 o  13536.806  18258.736   0.00    1.31018   2.94 
   9   1   5 o  6280.070   7937.142    0.00    1.30562   1.34 
   2   6   4 o  16779.639  20407.781   0.00    1.30347   3.70 
  12   2   2 o  4573.525   5277.102    0.00    1.30112   0.96 
   1   1   7 o  143.015    163.773    180.00   1.30082   0.03 
   6   4   5 o  6538.175   7453.771   180.00   1.30063   1.41 
   6   2   6 o  17465.551  19540.900  180.00   1.29986   3.74 
   3   5   5 o  3850.842   4080.541    0.00    1.29767   0.84 
   0   4   6 o  19782.523  20123.363  180.00   1.29592   2.14 
   9   5   2 o  5630.988   5544.910    0.00    1.29423   1.19 
  13   1   0 o  11180.044  10799.087  180.00   1.29278   1.15 
   3   7   2 o  7474.202   7308.825    0.00    1.28649   1.61 
   7   1   6 o  8349.842   8181.313    0.00    1.28581   1.74 
   5   3   6 o  6913.245   6712.382    0.00    1.28326   1.45 
   8   6   0 o  858.931    818.042    180.00   1.28157   0.09 
   2   4   6 o  7276.235   6880.941    0.00    1.28105   1.54 
  13   1   1 o  579.097    541.793     0.00    1.28025   0.12 
   5   7   0 o  8734.035   7989.635   180.00   1.27748   0.93 
   6   6   3 o  612.830    584.405     0.00    1.27263   0.13 
   3   1   7 o  459.756    442.470     0.00    1.27124   0.09 
  11   1   4 o  1148.154   1103.344    0.00    1.27023   0.23 
   8   6   1 o  1037.223   989.781     0.00    1.26936   0.21 
  11   3   3 o  19689.236  18002.555  180.00   1.26670   3.94 
   5   7   1 o  65.720     58.650     180.00   1.26538   0.01 
  10   4   3 o  6881.855   6059.791    0.00    1.26457   1.38 
   7   5   4 o  4799.642   4128.615    0.00    1.26290   0.98 
   4   6   4 o  751.306    627.568     0.00    1.25959   0.15 
   2   2   7 o   1.430      1.186     180.00   1.25630   0.00 
   1   7   3 o  18152.828  15165.022  180.00   1.25466   3.73 
  13   1   2 o  884.480    952.708     0.00    1.24473   0.17 
   8   0   6 o  17435.803  18985.586  180.00   1.24392   1.69 
   5   5   5 o   0.001      0.001     180.00   1.24085   0.00 
  12   2   3 o  1227.488   1313.470   180.00   1.24078   0.23 
   4   4   6 o  10519.089  10906.025  180.00   1.23932   2.07 
   9   5   3 o  5288.740   4950.126    0.00    1.23480   1.02 
   8   6   2 o  3438.824   3215.291    0.00    1.23472   0.67 
   5   7   2 o  209.693    196.184     0.00    1.23106   0.04 
   3   7   3 o  8543.277   8619.362   180.00   1.22807   1.68 
  12   4   0 o  1043.109   1343.452    0.00    1.21952   0.10 
   9   3   5 o  14.316     18.429     180.00   1.21943   0.00 
   5   1   7 o  17126.953  21643.584  180.00   1.21768   3.23 
   4   2   7 o  11187.328  13942.938   0.00    1.21687   2.11 
   1   3   7 o  9520.704   11566.060  180.00   1.21552   1.80 
  14   0   0 o  6824.594   7800.926   180.00   1.21135   0.31 
  12   4   1 o  139.269    159.100     0.00    1.20899   0.03 
  13   3   0 o  3745.898   4280.001   180.00   1.20896   0.34 
  10   2   5 o  336.290    385.811    180.00   1.20834   0.06 
   0   8   0 o  806.829    943.344     0.00    1.20665   0.04 
   8   4   5 o  875.198    1047.482   180.00   1.20517   0.16 
  11   5   0 o  8248.594   9946.324   180.00   1.20473   0.75 
  12   0   4 o  3264.689   3937.736   180.00   1.20472   0.29 
   8   2   6 o  25.363     30.678     180.00   1.20456   0.00 
   7   3   6 o   0.860      1.065      0.00    1.20325   0.00 
   2   6   5 o  1042.413   1399.630    0.00    1.19995   0.19 
   1   5   6 o  1218.097   1680.210    0.00    1.19908   0.23 
  13   3   1 o  1194.985   1669.427    0.00    1.19869   0.21 
   7   7   0 o  6885.981   9689.623   180.00   1.19848   0.64 
   6   6   4 o  1075.180   1639.618   180.00   1.19537   0.20 
   2   8   0 o  1187.554   1822.643   180.00   1.19462   0.11 
  11   5   1 o  419.617    644.089    180.00   1.19457   0.08 
  13   1   3 o  743.535    1077.919   180.00   1.19159   0.13 
   3   3   7 o   5.765      8.264     180.00   1.19129   0.00 
  11   3   4 o  5105.008   7072.720   180.00   1.19045   0.90 
  10   4   4 o  17610.070  22597.105  180.00   1.18868   3.13 
   7   7   1 o  284.201    361.546    180.00   1.18847   0.05 
   2   8   1 o  827.878    931.709    180.00   1.18471   0.15 
   8   6   3 o  3152.615   3399.513    0.00    1.18280   0.56 
   9   1   6 o  685.009    720.828     0.00    1.18170   0.12 
   1   7   4 o  12042.545  12295.742  180.00   1.18044   2.19 
   5   7   3 o  2632.744   2630.626   180.00   1.17958   0.48 
  12   4   2 o  19355.631  19032.992  180.00   1.17894   3.36 
   6   4   6 o  459.715    441.818     0.00    1.17800   0.08 
   3   5   6 o  87.403     80.577      0.00    1.17580   0.02 
  14   2   0 o  3222.925   2943.454    0.00    1.17491   0.28 
  11   1   5 o  1081.741   982.648    180.00   1.17386   0.19 
  14   0   2 o  247.554    225.404     0.00    1.17156   0.02 
  13   3   2 o  1328.470   1216.494    0.00    1.16939   0.23 
  12   2   4 o  14927.847  13673.192   0.00    1.16886   2.54 
   7   5   5 o  150.308    137.661     0.00    1.16807   0.03 
   0   8   2 o  28359.850  25943.576  180.00   1.16731   2.54 
  10   6   0 o  4095.334   3744.572    0.00    1.16720   0.35 
  11   5   2 o  64.815     58.753      0.00    1.16557   0.01 
  14   2   1 o   0.935      0.847     180.00   1.16548   0.00 
   4   6   5 o  40.759     36.911      0.00    1.16545   0.01 
   9   5   4 o  8761.384   7800.608    0.00    1.16385   1.51 
   4   8   0 o  5236.529   4446.554    0.00    1.16057   0.46 
   7   7   2 o  1432.551   1207.725    0.00    1.15990   0.25 
   6   2   7 o  195.737    163.866     0.00    1.15868   0.03 
   3   7   4 o  16301.827  13641.434   0.00    1.15821   2.85 
  10   6   1 o  643.631    539.124     0.00    1.15795   0.11 
   2   8   2 o  2151.541   1826.872    0.00    1.15640   0.38 
   0   0   8 o  137078.88  125783.09   0.00    1.15215   5.82 
   4   8   1 o  506.434    469.125    180.00   1.15147   0.09 
   7   1   7 o  1825.409   1760.020    0.00    1.14869   0.30 
   5   3   7 o  27.371     27.741     180.00   1.14687   0.00 
   2   4   7 o   4.898      5.299      0.00    1.14529   0.00 
   2   0   8 o  4251.741   5518.903   180.00   1.14166   0.35 
   1   1   8 o  841.963    1104.383   180.00   1.14143   0.14 
  10   0   6 o  2741.928   4041.574   180.00   1.13854   0.22 
  14   2   2 o  6439.488   9504.112   180.00   1.13850   1.03 
  12   4   3 o  424.191    707.776     0.00    1.13349   0.07 
   5   5   6 o  1815.559   3048.991   180.00   1.13304   0.30 
  10   6   2 o  4035.027   6882.081   180.00   1.13147   0.66 
  13   1   4 o  3224.286   5191.925   180.00   1.12746   0.51 
   4   8   2 o  2955.920   4432.266   180.00   1.12543   0.49 
  13   3   3 o  3290.322   4860.006    0.00    1.12500   0.52 
  15   1   0 o  150.945    208.930     0.00    1.12292   0.01 
  11   5   3 o  1637.265   2186.023   180.00   1.12159   0.26 
   3   1   8 o  1515.664   2008.541   180.00   1.12130   0.24 
   0   2   8 o  3472.125   4536.005   180.00   1.12066   0.28 
   8   6   4 o  16.341     21.087      0.00    1.12000   0.00 
   5   7   4 o  3735.100   4692.307   180.00   1.11727   0.60 
   9   3   6 o  6981.800   8726.971   180.00   1.11666   1.10 
   7   7   3 o  891.922    1113.294   180.00   1.11654   0.14 
   4   4   7 o  348.334    425.671    180.00   1.11518   0.06 
  15   1   1 o  5616.801   6785.065    0.00    1.11468   0.86 
   6   6   5 o  162.662    193.036     0.00    1.11402   0.03 
   2   8   3 o  291.008    338.986     0.00    1.11341   0.05 
   9   7   0 o  23.398     26.764     180.00   1.11285   0.00 
   4   0   8 o  97.154     107.527     0.00    1.11183   0.01 
   0   6   6 o  14827.944  16027.542  180.00   1.11106   1.19 
   2   2   8 o  40.406     43.600     180.00   1.11100   0.01 
  11   3   5 o  531.531    557.683    180.00   1.11004   0.08 
   6   8   0 o  382.594    398.169    180.00   1.10976   0.03 
  10   4   5 o  224.892    226.147     0.00    1.10860   0.03 
  10   2   6 o  2330.605   2309.731    0.00    1.10813   0.36 
   8   4   6 o  58.235     53.283      0.00    1.10568   0.01 
   9   7   1 o  7596.748   6760.073   180.00   1.10482   1.19 
   1   7   5 o  4901.341   4050.493   180.00   1.10191   0.78 
   6   8   1 o  4133.447   3409.678    0.00    1.10180   0.65 
   2   6   6 o  108.584    89.357      0.00    1.10164   0.02 
  14   2   3 o  4096.961   3375.762    0.00    1.09741   0.61 
  12   2   5 o  5688.362   5351.713   180.00   1.09247   0.85 
  10   6   3 o  710.026    701.169    180.00   1.09111   0.11 
  15   1   2 o  424.955    421.357     0.00    1.09100   0.06 
   8   2   7 o  1019.096   1056.553    0.00    1.08965   0.15 
   7   3   7 o  574.022    609.409    180.00   1.08868   0.09 
   9   5   5 o  8106.261   8652.813    0.00    1.08838   1.22 
   4   8   3 o  578.262    628.534     0.00    1.08569   0.09 
   1   5   7 o  13.689     14.881      0.00    1.08559   0.00 
   5   1   8 o  18.347     20.047     180.00   1.08403   0.00 
   3   7   5 o  3758.995   4111.575   180.00   1.08376   0.57 
   4   2   8 o  117.750    128.953     0.00    1.08345   0.02 
  14   4   0 o  550.154    604.014     0.00    1.08262   0.04 
   1   3   8 o  72.639     79.769     180.00   1.08250   0.01 
   9   7   2 o   9.027      9.920      0.00    1.08176   0.00 
  11   1   6 o  6235.225   6848.420    0.00    1.08135   0.91 
  13   5   0 o  146.916    161.159     0.00    1.08091   0.01 
   6   8   2 o  35.048     37.868     180.00   1.07892   0.01 
  12   4   4 o  9624.845   10267.646   0.00    1.07788   1.40 
   7   5   6 o  7477.366   7859.979    0.00    1.07682   1.11 
  14   4   1 o  7097.051   7311.950    0.00    1.07523   1.02 
   4   6   6 o  2382.163   2444.789    0.00    1.07477   0.36 
  13   5   1 o  3265.488   3332.157   180.00   1.07355   0.47 
   9   1   7 o  428.118    437.015     0.00    1.07265   0.06 
  14   0   4 o  69.588     71.107     180.00   1.07222   0.00 
  13   3   4 o  4266.061   4389.491   180.00   1.07056   0.61 
   1   9   0 o  19.222     19.793      0.00    1.07044   0.00 
   6   4   7 o  3313.187   3419.855   180.00   1.06988   0.48 
   0   8   4 o  5349.182   5539.434    0.00    1.06896   0.40 
   3   5   7 o  4669.369   4840.173    0.00    1.06823   0.69 
  11   5   4 o  2218.935   2298.279   180.00   1.06762   0.32 
   6   0   8 o  6156.722   6362.331    0.00    1.06691   0.45 
  15   3   0 o  568.330    586.727    180.00   1.06667   0.04 
   3   3   8 o  1316.106   1346.651    0.00    1.06528   0.19 
   1   9   1 o  5916.635   5974.000    0.00    1.06330   0.88 
   7   7   4 o  2946.011   2974.167   180.00   1.06326   0.43 
  12   6   0 o  47.928     48.239      0.00    1.06178   0.00 
   2   8   4 o  1374.282   1387.840   180.00   1.06057   0.20 
  16   0   0 o  29437.082  29855.732   0.00    1.05993   1.02 
  15   3   1 o  500.008    508.654     0.00    1.05960   0.07 
  13   1   5 o  43.463     44.857      0.00    1.05845   0.01 
  12   6   1 o  1987.438   2211.165   180.00   1.05480   0.28 
  15   1   3 o  5002.099   5580.404    0.00    1.05468   0.69 
  14   4   2 o  4245.972   4820.742    0.00    1.05393   0.59 
   3   9   0 o  183.949    209.596    180.00   1.05378   0.01 
  13   5   2 o  7314.714   8625.127    0.00    1.05235   1.02 
   8   6   5 o  1590.140   1879.145    0.00    1.05227   0.23 
   5   7   5 o  366.944    462.962    180.00   1.05000   0.05 
   8   8   0 o  19090.016  25116.262   0.00    1.04867   1.36 
   3   9   1 o  1970.539   2716.210    0.00    1.04696   0.28 
  14   2   4 o  17.584     24.370      0.00    1.04671   0.00 
   9   7   3 o  5335.963   7446.838   180.00   1.04633   0.75 
   6   8   3 o  4938.735   6816.720    0.00    1.04376   0.70 
   1   9   2 o  6100.276   8020.235    0.00    1.04268   0.87 
   8   8   1 o  1121.147   1404.801   180.00   1.04195   0.16 
   6   2   8 o  6528.657   8074.718    0.00    1.04177   0.90 
  10   6   4 o  138.599    164.554    180.00   1.04124   0.02 
  12   0   6 o  18084.342  19510.369  180.00   1.04007   1.22 
   0   4   8 o  11060.248  11610.028   0.00    1.03973   0.77 
  15   3   2 o  768.712    773.289    180.00   1.03920   0.10 
   4   8   4 o  15.034     12.966      0.00    1.03652   0.00 
   5   5   7 o  59.926     50.779     180.00   1.03585   0.01 
  16   2   0 o  748.544    629.375    180.00   1.03526   0.05 
  12   6   2 o  341.399    286.727    180.00   1.03467   0.05 
   7   1   8 o  2863.449   2406.813   180.00   1.03449   0.39 
   6   6   6 o  15084.971  12731.479  180.00   1.03404   2.08 
   5   3   8 o  29.870     25.620     180.00   1.03316   0.00 
  16   0   2 o  150.995    130.106     0.00    1.03296   0.01 
   2   4   8 o  66.380     58.655      0.00    1.03201   0.01 
  11   3   6 o  1107.755   1010.313    0.00    1.03085   0.15 
  10   4   6 o  208.898    195.411     0.00    1.02970   0.03 
  16   2   1 o  569.846    540.958    180.00   1.02879   0.07 
  11   7   0 o  1829.940   1756.738   180.00   1.02784   0.12 
   3   9   2 o  178.564    172.381    180.00   1.02727   0.02 
  12   4   5 o   5.610      6.102      0.00    1.01710   0.00 
  12   2   6 o  2587.711   2828.985    0.00    1.01673   0.34 
  10   2   7 o   1.057      1.155     180.00   1.01672   0.00 
   1   1   9 o  795.584    871.504     0.00    1.01659   0.11 
   5   9   1 o  2829.599   3106.238    0.00    1.01643   0.38 
   1   7   6 o  520.156    523.687     0.00    1.02433   0.07 
   9   3   7 o  11.884     12.203     180.00   1.02330   0.00 
   8   4   7 o   4.969      5.554      0.00    1.01483   0.00 
   5   9   0 o  932.404    967.680    180.00   1.02267   0.06 
   8   8   2 o  17.238     17.925      0.00    1.02253   0.00 
   9   5   6 o  1269.744   1433.502    0.00    1.01343   0.17 
  11   7   1 o  321.903    338.504    180.00   1.02151   0.04 
  14   4   3 o  5851.522   6171.683    0.00    1.02108   0.76 
   8   0   8 o   4.872      5.536      0.00    1.01230   0.00 
   2   6   7 o  96.317     109.649     0.00    1.01170   0.01 
  13   5   3 o  2974.652   3157.696   180.00   1.01965   0.39 
  13   3   5 o  2350.264   2676.213    0.00    1.01095   0.30 
   1   9   3 o  3262.616   3713.734    0.00    1.01085   0.44 
  16   2   2 o  853.985    965.433     0.00    1.01009   0.11 
   4   4   8 o  35.976     40.467     180.00   1.00981   0.00 
   3   7   6 o  4970.010   5577.133    0.00    1.00970   0.66 
  15   1   4 o  1974.784   2202.098    0.00    1.00944   0.25 
  11   5   5 o  1458.305   1565.992   180.00   1.00847   0.19 
  15   3   3 o  1600.175   1639.603   180.00   1.00767   0.20 
   7   7   5 o  261.928    216.436    180.00   1.00480   0.03 
  12   6   3 o  1912.164   1470.951   180.00   1.00354   0.24 
  11   7   2 o  626.513    475.253     0.00    1.00320   0.08 
   2   8   5 o  273.415    203.472    180.00   1.00252   0.04 
   3   1   9 o  98.207     72.792     180.00   1.00228   0.01 
   9   7   4 o  2022.785   1496.255    0.00    1.00210   0.26 
   6   8   4 o  4498.260   3471.547    0.00    0.99984   0.58 
   5   9   2 o  367.240    308.558     0.00    0.99838   0.05 
   3   9   3 o  1039.807   987.217     0.00    0.99678   0.14 
  11   1   7 o   0.011      0.011      0.00    0.99592   0.00 
   2   2   9 o  168.093    182.833    180.00   0.99491   0.02 
   8   8   3 o  773.886    923.323    180.00   0.99245   0.10 
   7   5   7 o  28.672     34.248      0.00    0.99238   0.00 
  17   1   0 o  2302.606   2753.479   180.00   0.99230   0.14 
  14   2   5 o  360.581    437.493     0.00    0.99079   0.04 
   4   6   7 o  423.740    514.222     0.00    0.99077   0.05 
   8   2   8 o  1810.638   2197.794   180.00   0.99074   0.23 
   7   3   8 o  5008.884   6128.126   180.00   0.99001   0.63 
  13   1   6 o  41.059     50.937      0.00    0.98914   0.01 
   1   5   8 o  4843.921   6197.772   180.00   0.98769   0.61 
  17   1   1 o  39.483     51.838     180.00   0.98660   0.00 
  10   6   5 o   2.255      2.992     180.00   0.98615   0.00 
   8   6   6 o  1624.267   2264.956    0.00    0.98409   0.20 
  10   8   0 o  2174.442   3114.052   180.00   0.98318   0.14 
   5   7   6 o   0.397      0.587     180.00   0.98223   0.00 
   4   8   5 o  138.922    206.237    180.00   0.98214   0.02 
  16   2   3 o  4341.310   6704.676   180.00   0.98107   0.52 
   7   9   0 o  92.024     143.699    180.00   0.98076   0.01 
  14   4   4 o   0.547      0.879     180.00   0.97986   0.00 
  13   5   4 o   3.497      5.756      0.00    0.97859   0.00 
   9   1   8 o  349.456    574.225     0.00    0.97791   0.04 
  10   8   1 o  11.515     18.836     180.00   0.97763   0.00 
   6   4   8 o  642.657    952.128     0.00    0.97581   0.08 
  15   5   0 o  4388.078   6394.570    0.00    0.97562   0.26 
   5   1   9 o  272.694    389.213    180.00   0.97540   0.03 
   7   9   1 o  428.243    603.004     0.00    0.97526   0.05 
   4   2   9 o  443.772    607.355     0.00    0.97498   0.05 
  11   7   3 o  4734.018   6317.812    0.00    0.97475   0.57 
   3   5   8 o  539.807    705.264     0.00    0.97455   0.07 
   1   3   9 o  1737.264   2200.825   180.00   0.97428   0.21 
   1   9   4 o  14.576     12.418      0.00    0.97081   0.00 
  16   4   0 o  504.021    416.843    180.00   0.97046   0.03 
   5   9   3 o  1964.431   1607.522   180.00   0.97032   0.24 
  15   5   1 o  45.099     36.550     180.00   0.97020   0.01 
  17   1   2 o  1398.382   1122.680    0.00    0.97007   0.16 
  15   3   4 o  269.442    196.706     0.00    0.96799   0.03 
  14   6   0 o  500.912    363.749     0.00    0.96772   0.03 
   0  10   0 o  14262.335  10275.528   0.00    0.96532   0.44 
  16   4   1 o  842.107    607.225    180.00   0.96512   0.10 
  12   6   4 o  299.760    217.107     0.00    0.96433   0.04 
  16   0   4 o  4179.117   3071.118    0.00    0.96295   0.24 
  14   6   1 o  415.389    308.448    180.00   0.96243   0.05 
   3   3   9 o  1472.826   1118.628    0.00    0.96167   0.18 
  10   8   2 o  797.016    608.237     0.00    0.96154   0.09 
   7   9   2 o  3178.559   2746.668    0.00    0.95928   0.38 
   2  10   0 o  217.116    189.563     0.00    0.95913   0.01 
  15   1   5 o  4397.494   3871.599    0.00    0.95900   0.50 
   6   6   7 o  56.331     51.021      0.00    0.95859   0.01 
   3   9   4 o  764.823    705.341     0.00    0.95833   0.09 
  11   3   7 o  104.598    110.709     0.00    0.95605   0.01 
  12   4   6 o  16745.430  18455.975  180.00   0.95514   1.93 
  10   4   7 o  1213.487   1338.184   180.00   0.95513   0.14 
   8   8   4 o  4265.996   4813.613    0.00    0.95448   0.50 
  15   5   2 o  336.222    379.503    180.00   0.95447   0.04 
   2  10   1 o  1448.578   1657.090    0.00    0.95398   0.17 
  10   0   8 o  8901.822   10342.309  180.00   0.95302   0.51 
  17   3   0 o  269.796    313.904     0.00    0.95284   0.02 
   9   7   5 o  6579.043   7660.711   180.00   0.95271   0.77 
  14   0   6 o  22.408     25.921      0.00    0.95120   0.00 
   1   7   7 o  1119.387   1289.384    0.00    0.95084   0.13 
   6   8   5 o  2556.255   2941.818    0.00    0.95077   0.30 
  13   3   6 o  745.203    848.202     0.00    0.95004   0.08 
   5   5   8 o  8990.586   10192.677  180.00   0.94979   1.04 
  16   4   2 o  1076.712   1217.471   180.00   0.94963   0.12 
   0   8   6 o  18041.432  20140.961  180.00   0.94892   1.06 
  11   5   6 o  43.746     47.940     180.00   0.94799   0.00 
  17   3   1 o  8281.419   9036.795   180.00   0.94779   0.93 
  13   7   0 o  12.030     13.096     180.00   0.94769   0.00 
  14   6   2 o  1948.594   2093.441   180.00   0.94707   0.22 
   7   7   6 o   8.608      8.933      0.00    0.94493   0.00 
   0  10   2 o  249.744    258.941    180.00   0.94482   0.01 
  12   2   7 o  5817.372   6029.637   180.00   0.94475   0.65 
  16   2   4 o  2995.996   3098.525   180.00   0.94434   0.33 
   6   2   9 o  84.329     87.199     180.00   0.94427   0.01 
  17   1   3 o  2056.769   2126.774    0.00    0.94427   0.23 
   2   8   6 o  506.961    525.935     0.00    0.94303   0.06 
  13   7   1 o  7940.042   8263.063    0.00    0.94272   0.90 
  18   0   0 o   0.041      0.043      0.00    0.94216   0.00 
   9   5   7 o  4596.602   4823.045    0.00    0.94210   0.52 
   4  10   0 o  40.027     42.740     180.00   0.94123   0.00 
   9   3   8 o  2809.841   3095.065   180.00   0.94008   0.32 
   3   7   7 o  8946.915   10152.558  180.00   0.93910   1.03 
   2  10   2 o  1850.667   2106.191   180.00   0.93901   0.22 
   7   1   9 o  1369.286   1566.479   180.00   0.93884   0.15 
  11   7   4 o  1632.038   1875.308   180.00   0.93869   0.18 
   5   3   9 o  1633.121   1925.904    0.00    0.93785   0.18 
   2   4   9 o  2317.766   2797.277   180.00   0.93698   0.26 
   0   6   8 o  710.547    862.857    180.00   0.93673   0.04 
  10   8   3 o  2449.641   2993.560   180.00   0.93640   0.28 
   4  10   1 o  6633.220   8111.767   180.00   0.93636   0.77 
  10   2   8 o  10780.771  13333.894   0.00    0.93497   1.19 
   5   9   4 o  2897.618   3578.937   180.00   0.93474   0.33 
   7   9   3 o  4150.964   5101.653    0.00    0.93431   0.47 
  14   4   5 o  3387.649   4091.676    0.00    0.93354   0.37 
   8   4   8 o  4528.348   5462.874    0.00    0.93350   0.50 
  14   2   6 o  2928.168   3503.657   180.00   0.93325   0.32 
  17   3   2 o  1595.035   1898.486    0.00    0.93311   0.17 
  13   5   5 o  970.499    1123.831   180.00   0.93244   0.11 
   9   9   0 o  172.294    196.765    180.00   0.93215   0.01 
   2   6   8 o  9272.396   10000.949   0.00    0.93106   1.04 
  15   5   3 o  36.609     37.025     180.00   0.92986   0.00 
  10   6   6 o  999.087    986.446    180.00   0.92937   0.11 
  13   7   2 o  3966.869   3743.828    0.00    0.92826   0.43 
   9   9   1 o  291.860    268.239     0.00    0.92742   0.03 
   4   8   6 o  1431.371   1266.046   180.00   0.92601   0.16 
   1   9   5 o  7292.890   6393.576    0.00    0.92569   0.82 
  16   4   3 o   1.280      1.112      0.00    0.92539   0.00 
  18   2   0 o  4941.313   4207.139    0.00    0.92471   0.26 
  15   3   5 o   2.593      2.128      0.00    0.92325   0.00 
  18   0   2 o  1851.092   1515.125   180.00   0.92307   0.10 
  14   6   3 o  284.526    232.740    180.00   0.92302   0.03 
  13   1   7 o  38.658     31.515      0.00    0.92249   0.00 
   4  10   2 o  1455.773   1187.636    0.00    0.92220   0.16 
   0   0  10 o  57.329     47.043      0.00    0.92172   0.00 
   4   4   9 o  817.840    706.272    180.00   0.92028   0.09 
  18   2   1 o  987.231    861.037    180.00   0.92009   0.10 
  12   6   5 o  1230.009   1073.773   180.00   0.92007   0.13 
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   8   6   7 o  360.493    353.478     0.00    0.91839   0.04 
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   5   7   7 o  132.063    145.600     0.00    0.91688   0.01 
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   7   5   8 o  512.445    599.794     0.00    0.91594   0.06 
   2  10   3 o  673.189    802.686     0.00    0.91555   0.07 
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   4   6   8 o  365.198    447.407    180.00   0.91467   0.04 
   9   9   2 o  918.272    1132.255   180.00   0.91365   0.10 
   6  10   0 o  2221.001   2736.569    0.00    0.91351   0.12 
  12   8   1 o  2670.503   3280.560    0.00    0.91315   0.29 
   8   8   5 o  579.318    697.678    180.00   0.91150   0.06 
  17   1   4 o  165.020    198.494    180.00   0.91139   0.02 
  17   3   3 o  610.563    727.693    180.00   0.91008   0.06 
   6  10   1 o  1596.113   1904.549   180.00   0.90906   0.17 
  18   2   2 o  5333.585   6566.805   180.00   0.90664   0.54 
  15   1   6 o  90.238     111.199    180.00   0.90655   0.01 
   8   2   9 o  1442.886   1781.791    0.00    0.90577   0.15 
   3   1  10 o  3698.082   4565.320   180.00   0.90569   0.39 
  13   7   3 o  1153.308   1422.769    0.00    0.90559   0.12 
   0   2  10 o  4976.646   6127.488   180.00   0.90536   0.26 
   7   3   9 o  68.180     83.806     180.00   0.90522   0.01 
  10   8   4 o  1475.712   1782.673   180.00   0.90431   0.16 
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   7   9   4 o  692.144    795.831    180.00   0.90242   0.07 
   9   7   6 o  451.615    509.511    180.00   0.90122   0.05 
   4   0  10 o  5597.506   6285.143   180.00   0.90068   0.29 
   2   2  10 o  6507.004   7285.109   180.00   0.90024   0.68 
  12   8   2 o  3608.338   4033.866   180.00   0.90000   0.37 
   4  10   3 o  830.655    928.326    180.00   0.89995   0.09 
   6   8   6 o  698.718    778.999    180.00   0.89958   0.07 
  15   5   4 o  517.102    570.482    180.00   0.89841   0.05 
  11   7   5 o  958.503    1046.787    0.00    0.89773   0.10 
   6  10   2 o  5005.953   5250.235   180.00   0.89608   0.53 
   9   1   9 o  3205.853   3347.501    0.00    0.89594   0.33 
  12   4   7 o  77.528     78.140      0.00    0.89473   0.01 
  16   4   4 o  2189.499   2185.381    0.00    0.89438   0.22 
   6   4   9 o  5147.154   5130.706   180.00   0.89432   0.53 
   5   9   5 o  486.169    484.003     0.00    0.89427   0.05 
   3   5   9 o  2280.479   2222.864    0.00    0.89335   0.24 
  12   0   8 o  1302.963   1262.277    0.00    0.89300   0.07 
  14   6   4 o  2737.471   2631.108    0.00    0.89223   0.28 
   9   9   3 o   9.001      8.644      0.00    0.89200   0.00 
  13   3   7 o  1181.952   1153.099    0.00    0.89053   0.12 
   0  10   4 o  271.434    266.044    180.00   0.89035   0.01 
   6   6   8 o  1821.236   1866.127    0.00    0.88917   0.19 
  11   5   7 o  14.538     15.137     180.00   0.88884   0.00 
  19   1   0 o  6287.011   6565.147   180.00   0.88878   0.31 
  11   3   8 o  607.718    696.281    180.00   0.88714   0.06 
  10   4   8 o  3690.014   4396.939   180.00   0.88641   0.37 
   7   7   7 o  569.484    681.491    180.00   0.88632   0.06 
  17   5   0 o  2768.698   3322.201   180.00   0.88626   0.14 
   5   1  10 o  2823.313   3470.968    0.00    0.88571   0.28 
   2  10   4 o  2092.543   2594.206    0.00    0.88548   0.22 
  18   2   3 o  845.874    1049.045   180.00   0.88547   0.08 
   4   2  10 o  1697.558   2110.724    0.00    0.88540   0.17 
  16   6   0 o  6371.378   7987.738   180.00   0.88512   0.31 
  14   4   6 o  2561.944   3225.681    0.00    0.88494   0.25 
   1   3  10 o  1329.927   1676.828    0.00    0.88488   0.13 
   2   8   7 o  503.247    635.940    180.00   0.88475   0.05 
  19   1   1 o  21.982     27.811     180.00   0.88468   0.00 
  13   5   6 o  6247.107   7931.256    0.00    0.88401   0.62 
   1   7   8 o  3424.422   4264.602   180.00   0.88297   0.35 
  17   5   1 o  436.665    527.813    180.00   0.88219   0.04 
  16   6   1 o  51.219     59.088      0.00    0.88106   0.01 
  17   3   4 o  489.871    555.637    180.00   0.88053   0.05 
  11   9   0 o  4737.865   5364.539   180.00   0.88047   0.24 
  12   8   3 o  695.760    772.711     0.00    0.87928   0.07 
   8  10   0 o  2736.327   3032.220   180.00   0.87852   0.14 
   1   9   6 o  3992.818   4425.906    0.00    0.87825   0.40 
  12   2   8 o  3905.145   4330.764    0.00    0.87809   0.38 
  18   4   0 o  13.029     14.475      0.00    0.87765   0.00 
  14   2   7 o  74.258     83.026     180.00   0.87666   0.01 
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  13   7   4 o  364.344    408.091    180.00   0.87646   0.04 
   1  11   0 o  9190.829   10300.355  180.00   0.87639   0.47 
   6   0  10 o  1575.501   1767.194    0.00    0.87630   0.08 
  15   3   6 o  755.569    848.641    180.00   0.87617   0.07 
   9   5   8 o  5588.215   6290.366    0.00    0.87596   0.55 
   6  10   3 o  930.592    1051.707   180.00   0.87563   0.09 
   3   3  10 o  1693.531   1920.145    0.00    0.87539   0.17 
   8  10   1 o  14.844     17.064     180.00   0.87456   0.00 
  15   7   0 o  138.409    159.895    180.00   0.87432   0.01 
   5   5   9 o  232.717    269.786     0.00    0.87416   0.02 
  17   1   5 o  549.672    643.559     0.00    0.87375   0.05 
  18   4   1 o  1684.502   1975.161    0.00    0.87370   0.16 
   3   7   8 o  4800.516   5651.421    0.00    0.87355   0.48 
  12   6   6 o  565.770    668.008    180.00   0.87345   0.06 
  10   6   7 o  487.379    575.628     0.00    0.87344   0.05 
  19   1   2 o  36.766     44.457      0.00    0.87270   0.00 
   1  11   1 o  302.559    368.942    180.00   0.87246   0.03 
  16   0   6 o  3565.675   4353.620    0.00    0.87242   0.17 
  18   0   4 o  158.549    195.853    180.00   0.87208   0.01 
   4  10   4 o  1164.961   1472.106   180.00   0.87135   0.12 
   4   8   7 o  311.679    399.214    180.00   0.87065   0.03 
  15   7   1 o  101.700    130.526     0.00    0.87041   0.01 
  17   5   2 o   0.310      0.398     180.00   0.87032   0.00 
  16   6   2 o  994.316    1258.991    0.00    0.86923   0.09 
   3   9   6 o  496.343    624.458    180.00   0.86898   0.05 
_reflns_number_total                   650
_reflns_limit_h_min                    0
_reflns_limit_h_max                    20
_reflns_limit_k_min                    0
_reflns_limit_k_max                    11
_reflns_limit_l_min                    0
_reflns_limit_l_max                    10
_reflns_d_resolution_high              0.869
_reflns_d_resolution_low               8.479
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
