data_APS-28_publ

_pd_block_id
  2010-01-22T10:54|APS-28|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T10:54
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T10:54  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                0.06
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           44
_refine_ls_goodness_of_fit_all         1.06
_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 /Users/matthias/Samples/Strukturen/cif/Apatit(F,Cl).cif"
_cell_length_a                         9.50855(10)
_cell_length_b                         9.50855
_cell_length_c                         6.83886(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           535.479(13)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-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
Ca
Ca1     0.6667       0.3333       0.0011(4)    1.0        Uiso   0.0245(6)     4
Ca
Ca2    -0.00362(28)  0.25144(23)  0.25         1.0        Uiso   0.0280(5)     6
P 
P1      0.36966(31)  0.40194(31)  0.25         1.0        Uiso   0.0262(8)     6
O 
O1      0.4877(6)    0.3331(6)    0.25         1.0        Uiso   0.0140(16)    6
O 
O2      0.4654(6)    0.5895(6)    0.25         1.0        Uiso   0.0218(17)    6
O 
O3      0.2608(4)    0.3455(4)    0.0678(5)    1.0        Uiso   0.0192(12)   12
F 
F1      0.0          0.0          0.203(13)    0.136(8)   Uiso   0.02(5)       4
Cl
Cl1     0.0          0.0          0.462(8)     0.118(8)   Uiso   0.044(10)     4
Cl
Cl2     0.0          0.0          0.374(6)     0.121      Uiso   0.004(9)      4
F 
F2      0.0          0.0          0.25         0.25       Uiso   0.02(4)       2
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.48 F0.52 O12 P3"
_chemical_formula_weight               512.18
_cell_formula_units_Z                  2

# 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
  Ca1       Ca1               3.435(6)  .     -2_664  N
  Ca1       Ca1               3.404(6)  .     -2_665  N
  Ca1       Ca2             3.9711(22)  .      1_655  N
  Ca1       Ca2             4.0186(21)  .      2_654  N
  Ca1       Ca2             3.9720(22)  .      3_665  N
  Ca1       Ca2             4.0192(21)  .      4_664  N
  Ca1       Ca2             3.9717(22)  .      5_555  N
  Ca1       Ca2             4.0195(21)  .      6_554  N
  Ca1       P1              3.6254(26)  .      1_555  N
  Ca1       P1              3.2050(25)  .      2_654  N
  Ca1       P1              3.6246(26)  .      3_655  N
  Ca1       P1              3.2058(25)  .      4_664  N
  Ca1       P1              3.6249(26)  .      5_665  N
  Ca1       P1              3.2053(25)  .      6_554  N
  Ca1       O1                2.407(4)  .      1_555  N
  Ca1       O1                2.406(4)  .      3_655  N
  Ca1       O1                2.406(4)  .      5_665  N
  Ca1       O2                2.446(4)  .      2_654  N
  Ca1       O2                2.447(4)  .      4_664  N
  Ca1       O2                2.446(4)  .      6_554  N
  Ca1       O3              2.8138(35)  .     -1_665  N
  Ca1       O3              2.8135(35)  .     -3_555  N
  Ca1       O3              2.8129(35)  .     -5_655  N
  Ca2       Ca1             3.9711(22)  .      1_455  N
  Ca2       Ca1             4.0195(21)  .      2_555  N
  Ca2       Ca1             4.0192(21)  .     -1_665  N
  Ca2       Ca1             3.9720(22)  .     -2_565  N
  Ca2       Ca2             4.1823(10)  .      2_554  N
  Ca2       Ca2             4.1823(10)  .      2_555  N
  Ca2       Ca2             4.1711(31)  .      3_555  N
  Ca2       Ca2             4.1711(31)  .      5_555  N
  Ca2       Ca2             4.1823(10)  .      6_554  N
  Ca2       Ca2             4.1823(10)  .      6_555  N
  Ca2       P1              3.0930(35)  .      1_555  N
  Ca2       P1              3.3772(34)  .      3_555  N
  Ca2       P1              3.4448(34)  .      5_565  N
  Ca2       O1                2.789(6)  .      3_555  N
  Ca2       O2                2.336(5)  .      5_565  N
  Ca2       O3                2.535(4)  .      1_555  N
  Ca2       O3              2.3226(33)  .      2_555  N
  Ca2       O3                2.535(4)  .     -4_555  N
  Ca2       O3              2.3226(33)  .     -5_555  N
  Ca2       F1               2.430(11)  .      1_555  N
  Ca2       F1               2.430(11)  .     -2_555  N
  Ca2       Cl1              2.810(28)  .      1_555  N
  Ca2       Cl1              3.113(34)  .      2_554  N
  Ca2       Cl1              3.113(34)  .     -1_556  N
  Ca2       Cl1              2.810(28)  .     -2_555  N
  Ca2       Cl2              2.554(14)  .      1_555  N
  Ca2       Cl2              3.521(32)  .      2_554  N
  Ca2       Cl2              3.521(32)  .     -1_556  N
  Ca2       Cl2              2.554(14)  .     -2_555  N
  Ca2       F2              2.4082(18)  .      1_555  N
  P1        Ca1             3.6254(26)  .      1_555  N
  P1        Ca1             3.2053(25)  .      2_555  N
  P1        Ca1             3.2058(25)  .     -1_665  N
  P1        Ca1             3.6246(26)  .     -2_665  N
  P1        Ca2             3.0930(35)  .      1_555  N
  P1        Ca2             3.4448(34)  .      3_665  N
  P1        Ca2             3.3772(34)  .      5_555  N
  P1        O1                1.556(5)  .      1_555  N
  P1        O2                1.545(5)  .      1_555  N
  P1        O3              1.5352(34)  .      1_555  N
  P1        O3              1.5352(34)  .     -4_555  N
  O1        Ca1               2.407(4)  .      1_555  N
  O1        Ca1               2.406(4)  .     -2_665  N
  O1        Ca2               2.789(6)  .      5_555  N
  O1        P1                1.556(5)  .      1_555  N
  O2        Ca1               2.446(4)  .      2_555  N
  O2        Ca1               2.447(4)  .     -1_665  N
  O2        Ca2               2.336(5)  .      3_665  N
  O2        P1                1.545(5)  .      1_555  N
  O3        Ca1             2.8138(35)  .     -1_665  N
  O3        Ca2               2.535(4)  .      1_555  N
  O3        Ca2             2.3226(33)  .      6_554  N
  O3        P1              1.5352(34)  .      1_555  N
  F1        Ca2              2.430(11)  .      1_555  N
  F1        Ca2              2.430(11)  .      3_555  N
  F1        Ca2              2.430(11)  .      5_555  N
  F1        F1                0.64(17)  .     -2_555  N
  F1        Cl1               1.77(11)  .      1_555  N
  F1        Cl1               1.65(11)  .      2_554  N
  F1        Cl1                2.29(9)  .     -1_556  N
  F1        Cl1                1.12(9)  .     -2_555  N
  F1        Cl2                1.17(9)  .      1_555  N
  F1        Cl2                2.25(9)  .      2_554  N
  F1        Cl2               2.89(10)  .     -1_556  N
  F1        Cl2               0.53(10)  .     -2_555  N
  F1        F2                 0.32(9)  .      1_555  N
  Cl1       Ca2              2.810(28)  .      1_555  N
  Cl1       Ca2              3.113(34)  .      2_555  N
  Cl1       Ca2              2.810(28)  .      3_555  N
  Cl1       Ca2              3.113(34)  .      4_555  N
  Cl1       Ca2              2.810(28)  .      5_555  N
  Cl1       Ca2              3.113(34)  .      6_555  N
  Cl1       F1                1.77(11)  .      1_555  N
  Cl1       F1                1.65(11)  .      2_555  N
  Cl1       F1                 2.29(9)  .     -1_556  N
  Cl1       F1                 1.12(9)  .     -2_555  N
  Cl1       Cl1               0.53(11)  .     -1_556  N
  Cl1       Cl1               2.89(11)  .     -2_555  N
  Cl1       Cl2                0.60(7)  .      1_555  N
  Cl1       Cl2                2.82(7)  .      2_555  N
  Cl1       Cl2                1.12(7)  .     -1_556  N
  Cl1       Cl2                2.30(7)  .     -2_555  N
  Cl1       F2                 1.45(5)  .      1_555  N
  Cl1       F2                 1.97(5)  .      2_555  N
  Cl2       Ca2              2.554(14)  .      1_555  N
  Cl2       Ca2              3.521(32)  .      2_555  N
  Cl2       Ca2              2.554(14)  .      3_555  N
  Cl2       Ca2              3.521(32)  .      4_555  N
  Cl2       Ca2              2.554(14)  .      5_555  N
  Cl2       Ca2              3.521(32)  .      6_555  N
  Cl2       F1                 1.17(9)  .      1_555  N
  Cl2       F1                 2.25(9)  .      2_555  N
  Cl2       F1                2.89(10)  .     -1_556  N
  Cl2       F1                0.53(10)  .     -2_555  N
  Cl2       Cl1                0.60(7)  .      1_555  N
  Cl2       Cl1                2.82(7)  .      2_554  N
  Cl2       Cl1                1.12(7)  .     -1_556  N
  Cl2       Cl1                2.30(7)  .     -2_555  N
  Cl2       Cl2                1.72(9)  .     -1_556  N
  Cl2       Cl2                1.70(9)  .     -2_555  N
  Cl2       F2                 0.85(4)  .      1_555  N
  Cl2       F2                 2.57(4)  .      2_555  N
  F2        Ca2             2.4082(18)  .      1_555  N
  F2        Ca2             2.4082(18)  .      3_555  N
  F2        Ca2             2.4082(18)  .      5_555  N
  F2        F1                 0.32(9)  .      1_555  N
  F2        F1                 0.32(9)  .     -2_555  N
  F2        Cl1                1.45(5)  .      1_555  N
  F2        Cl1                1.97(5)  .      2_554  N
  F2        Cl1                1.97(5)  .     -1_556  N
  F2        Cl1                1.45(5)  .     -2_555  N
  F2        Cl2                0.85(4)  .      1_555  N
  F2        Cl2                2.57(4)  .      2_554  N
  F2        Cl2                2.57(4)  .     -1_556  N
  F2        Cl2                0.85(4)  .     -2_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
  Ca1       Ca1       Ca1               179.9557     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.61(6)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.60(6)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.60(6)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.99(10)     -2_665  .      1_555  N
  Ca1       Ca1       O1              135.03(10)     -2_665  .      3_655  N
  Ca1       Ca1       O1              135.03(10)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.42(11)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.41(11)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.41(11)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.36(9)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.35(9)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.37(9)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.42(6)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.38(6)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.39(6)     -2_665  .      6_554  N
  Ca1       Ca1       O1               44.97(10)     -2_666  .      1_555  N
  Ca1       Ca1       O1               44.98(10)     -2_666  .      3_655  N
  Ca1       Ca1       O1               44.99(10)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.60(11)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.56(11)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.60(11)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.63(9)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.63(9)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.66(9)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.98(8)      2_654  .      4_664  N
  P1        Ca1       P1                93.99(8)      2_654  .      6_554  N
  P1        Ca1       O1              166.48(13)      2_654  .      1_555  N
  P1        Ca1       O1               98.00(10)      2_654  .      3_655  N
  P1        Ca1       O1               91.49(10)      2_654  .      5_665  N
  P1        Ca1       O2               27.81(11)      2_654  .      2_654  N
  P1        Ca1       O2               98.98(14)      2_654  .      4_664  N
  P1        Ca1       O2               66.43(13)      2_654  .      6_554  N
  P1        Ca1       O3               94.14(10)      2_654  .     -1_665  N
  P1        Ca1       O3              122.45(11)      2_654  .     -3_555  N
  P1        Ca1       O3                28.62(7)      2_654  .     -5_655  N
  P1        Ca1       P1                93.97(8)      4_664  .      6_554  N
  P1        Ca1       O1               91.46(10)      4_664  .      1_555  N
  P1        Ca1       O1              166.45(13)      4_664  .      3_655  N
  P1        Ca1       O1               97.98(10)      4_664  .      5_665  N
  P1        Ca1       O2               66.42(13)      4_664  .      2_654  N
  P1        Ca1       O2               27.80(11)      4_664  .      4_664  N
  P1        Ca1       O2               98.98(14)      4_664  .      6_554  N
  P1        Ca1       O3                28.61(7)      4_664  .     -1_665  N
  P1        Ca1       O3               94.13(10)      4_664  .     -3_555  N
  P1        Ca1       O3              122.44(11)      4_664  .     -5_655  N
  P1        Ca1       O1               97.98(10)      6_554  .      1_555  N
  P1        Ca1       O1               91.48(10)      6_554  .      3_655  N
  P1        Ca1       O1              166.48(13)      6_554  .      5_665  N
  P1        Ca1       O2               98.99(14)      6_554  .      2_654  N
  P1        Ca1       O2               66.42(13)      6_554  .      4_664  N
  P1        Ca1       O2               27.80(11)      6_554  .      6_554  N
  P1        Ca1       O3              122.43(11)      6_554  .     -1_665  N
  P1        Ca1       O3                28.62(7)      6_554  .     -3_555  N
  P1        Ca1       O3               94.15(10)      6_554  .     -5_655  N
  O1        Ca1       O1               75.49(15)      1_555  .      3_655  N
  O1        Ca1       O1               75.49(15)      1_555  .      5_665  N
  O1        Ca1       O2              152.88(17)      1_555  .      2_654  N
  O1        Ca1       O2               91.59(11)      1_555  .      4_664  N
  O1        Ca1       O2              124.85(16)      1_555  .      6_554  N
  O1        Ca1       O3               84.75(13)      1_555  .     -1_665  N
  O1        Ca1       O3               69.37(13)      1_555  .     -3_555  N
  O1        Ca1       O3              143.03(15)      1_555  .     -5_655  N
  O1        Ca1       O1               75.50(15)      3_655  .      5_665  N
  O1        Ca1       O2              124.87(16)      3_655  .      2_654  N
  O1        Ca1       O2              152.90(17)      3_655  .      4_664  N
  O1        Ca1       O2               91.62(11)      3_655  .      6_554  N
  O1        Ca1       O3              143.02(15)      3_655  .     -1_665  N
  O1        Ca1       O3               84.77(13)      3_655  .     -3_555  N
  O1        Ca1       O3               69.39(13)      3_655  .     -5_655  N
  O1        Ca1       O2               91.61(11)      5_665  .      2_654  N
  O1        Ca1       O2              124.83(16)      5_665  .      4_664  N
  O1        Ca1       O2              152.93(17)      5_665  .      6_554  N
  O1        Ca1       O3               69.36(13)      5_665  .     -1_665  N
  O1        Ca1       O3              143.01(15)      5_665  .     -3_555  N
  O1        Ca1       O3               84.78(13)      5_665  .     -5_655  N
  O2        Ca1       O2               76.16(17)      2_654  .      4_664  N
  O2        Ca1       O2               76.17(17)      2_654  .      6_554  N
  O2        Ca1       O3               68.29(14)      2_654  .     -1_665  N
  O2        Ca1       O3              125.17(16)      2_654  .     -3_555  N
  O2        Ca1       O3               56.03(12)      2_654  .     -5_655  N
  O2        Ca1       O2               76.16(17)      4_664  .      6_554  N
  O2        Ca1       O3               56.01(12)      4_664  .     -1_665  N
  O2        Ca1       O3               68.29(14)      4_664  .     -3_555  N
  O2        Ca1       O3              125.18(16)      4_664  .     -5_655  N
  O2        Ca1       O3              125.16(16)      6_554  .     -1_665  N
  O2        Ca1       O3               56.02(12)      6_554  .     -3_555  N
  O2        Ca1       O3               68.31(14)      6_554  .     -5_655  N
  O3        Ca1       O3               117.24(5)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.26(5)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.27(5)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.00(13)      1_555  .      3_555  N
  P1        Ca2       O2               69.61(15)      1_555  .      5_565  N
  P1        Ca2       O3                29.59(8)      1_555  .      1_555  N
  P1        Ca2       O3               107.97(9)      1_555  .      2_555  N
  P1        Ca2       O3                29.59(8)      1_555  .     -4_556  N
  P1        Ca2       O3               107.97(9)      1_555  .     -5_555  N
  P1        Ca2       F1                82.98(8)      1_555  .      1_555  N
  P1        Ca2       F1                82.98(8)      1_555  .     -2_556  N
  P1        Ca2       Cl1               83.93(9)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.52(8)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.52(8)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.93(9)      1_555  .     -2_556  N
  P1        Ca2       Cl2               83.32(8)      1_555  .      1_555  N
  P1        Ca2       Cl2               83.32(8)      1_555  .     -2_556  N
  P1        Ca2       F2                82.91(7)      1_555  .      1_555  N
  O1        Ca2       O2              103.39(19)      3_555  .      5_565  N
  O1        Ca2       O3               150.31(8)      3_555  .      1_555  N
  O1        Ca2       O3                70.91(9)      3_555  .      2_555  N
  O1        Ca2       O3               150.31(8)      3_555  .     -4_556  N
  O1        Ca2       O3                70.91(9)      3_555  .     -5_555  N
  O1        Ca2       F1              103.96(15)      3_555  .      1_555  N
  O1        Ca2       F1              103.96(15)      3_555  .     -2_556  N
  O1        Ca2       Cl1             102.04(16)      3_555  .      1_555  N
  O1        Ca2       Cl1             100.85(15)      3_555  .      2_554  N
  O1        Ca2       Cl1             100.85(15)      3_555  .     -1_556  N
  O1        Ca2       Cl1             102.04(16)      3_555  .     -2_556  N
  O1        Ca2       Cl2             103.27(15)      3_555  .      1_555  N
  O1        Ca2       Cl2             103.27(15)      3_555  .     -2_556  N
  O1        Ca2       F2              104.09(13)      3_555  .      1_555  N
  O2        Ca2       O3               74.97(14)      5_565  .      1_555  N
  O2        Ca2       O3               86.96(12)      5_565  .      2_555  N
  O2        Ca2       O3               74.97(14)      5_565  .     -4_556  N
  O2        Ca2       O3               86.96(12)      5_565  .     -5_555  N
  O2        Ca2       F1                151.6(5)      5_565  .      1_555  N
  O2        Ca2       F1                151.6(5)      5_565  .     -2_556  N
  O2        Ca2       Cl1               139.5(7)      5_565  .      1_555  N
  O2        Ca2       Cl1               133.3(6)      5_565  .      2_554  N
  O2        Ca2       Cl1               133.3(6)      5_565  .     -1_556  N
  O2        Ca2       Cl1               139.5(7)      5_565  .     -2_556  N
  O2        Ca2       Cl2               146.8(5)      5_565  .      1_555  N
  O2        Ca2       Cl2               146.8(5)      5_565  .     -2_556  N
  O2        Ca2       F2              152.52(16)      5_565  .      1_555  N
  O3        Ca2       O3              137.41(15)      1_555  .      2_555  N
  O3        Ca2       O3               58.89(16)      1_555  .     -4_556  N
  O3        Ca2       O3                79.41(7)      1_555  .     -5_555  N
  O3        Ca2       F1                77.4(10)      1_555  .      1_555  N
  O3        Ca2       F1                85.0(10)      1_555  .     -2_556  N
  O3        Ca2       Cl1                97.0(5)      1_555  .      1_555  N
  O3        Ca2       Cl1              64.51(25)      1_555  .      2_554  N
  O3        Ca2       Cl1               101.1(4)      1_555  .     -1_556  N
  O3        Ca2       Cl1                67.4(4)      1_555  .     -2_556  N
  O3        Ca2       Cl2                91.1(5)      1_555  .      1_555  N
  O3        Ca2       Cl2                72.0(4)      1_555  .     -2_556  N
  O3        Ca2       F2                81.17(9)      1_555  .      1_555  N
  O3        Ca2       O3                79.41(7)      2_555  .     -4_556  N
  O3        Ca2       O3              138.68(18)      2_555  .     -5_555  N
  O3        Ca2       F1               109.3(19)      2_555  .      1_555  N
  O3        Ca2       F1                94.7(19)      2_555  .     -2_556  N
  O3        Ca2       Cl1                72.3(9)      2_555  .      1_555  N
  O3        Ca2       Cl1               138.9(7)      2_555  .      2_554  N
  O3        Ca2       Cl1                64.4(7)      2_555  .     -1_556  N
  O3        Ca2       Cl1               131.3(9)      2_555  .     -2_556  N
  O3        Ca2       Cl2                83.4(9)      2_555  .      1_555  N
  O3        Ca2       Cl2               120.5(9)      2_555  .     -2_556  N
  O3        Ca2       F2              102.00(11)      2_555  .      1_555  N
  O3        Ca2       O3              137.41(15)     -4_556  .     -5_555  N
  O3        Ca2       F1                85.0(10)     -4_556  .      1_555  N
  O3        Ca2       F1                77.4(10)     -4_556  .     -2_556  N
  O3        Ca2       Cl1                67.4(4)     -4_556  .      1_555  N
  O3        Ca2       Cl1               101.1(4)     -4_556  .      2_554  N
  O3        Ca2       Cl1              64.51(25)     -4_556  .     -1_556  N
  O3        Ca2       Cl1                97.0(5)     -4_556  .     -2_556  N
  O3        Ca2       Cl2                72.0(4)     -4_556  .      1_555  N
  O3        Ca2       Cl2                91.1(5)     -4_556  .     -2_556  N
  O3        Ca2       F2                81.17(9)     -4_556  .      1_555  N
  O3        Ca2       F1                94.7(19)     -5_555  .      1_555  N
  O3        Ca2       F1               109.3(19)     -5_555  .     -2_556  N
  O3        Ca2       Cl1               131.3(9)     -5_555  .      1_555  N
  O3        Ca2       Cl1                64.4(7)     -5_555  .      2_554  N
  O3        Ca2       Cl1               138.9(7)     -5_555  .     -1_556  N
  O3        Ca2       Cl1                72.3(9)     -5_555  .     -2_556  N
  O3        Ca2       Cl2               120.5(9)     -5_555  .      1_555  N
  O3        Ca2       Cl2                83.4(9)     -5_555  .     -2_556  N
  O3        Ca2       F2              102.00(11)     -5_555  .      1_555  N
  F1        Ca2       F1                   15(4)      1_555  .     -2_556  N
  F1        Ca2       Cl1               38.6(24)      1_555  .      1_555  N
  F1        Ca2       Cl1               31.7(23)      1_555  .      2_554  N
  F1        Ca2       Cl1               46.9(20)      1_555  .     -1_556  N
  F1        Ca2       Cl1               23.4(20)      1_555  .     -2_556  N
  F1        Ca2       Cl2               27.1(20)      1_555  .      1_555  N
  F1        Ca2       Cl2               11.8(24)      1_555  .     -2_556  N
  F1        Ca2       F2                 7.6(20)      1_555  .      1_555  N
  F1        Ca2       Cl1               23.4(20)     -2_556  .      1_555  N
  F1        Ca2       Cl1               46.9(20)     -2_556  .      2_554  N
  F1        Ca2       Cl1               31.7(23)     -2_556  .     -1_556  N
  F1        Ca2       Cl1               38.6(24)     -2_556  .     -2_556  N
  F1        Ca2       Cl2               11.8(24)     -2_556  .      1_555  N
  F1        Ca2       Cl2               27.1(20)     -2_556  .     -2_556  N
  F1        Ca2       F2                 7.6(20)     -2_556  .      1_555  N
  Cl1       Ca2       Cl1              70.32(19)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                8.3(17)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1               62.0(19)      1_555  .     -2_556  N
  Cl1       Ca2       Cl2               11.5(13)      1_555  .      1_555  N
  Cl1       Ca2       Cl2               50.5(13)      1_555  .     -2_556  N
  Cl1       Ca2       F2                 31.0(9)      1_555  .      1_555  N
  Cl1       Ca2       Cl1               78.6(15)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                8.3(17)      2_554  .     -2_556  N
  Cl1       Ca2       Cl2               58.8(12)      2_554  .      1_555  N
  Cl1       Ca2       Cl2               19.8(12)      2_554  .     -2_556  N
  Cl1       Ca2       F2                 39.3(8)      2_554  .      1_555  N
  Cl1       Ca2       Cl1              70.32(19)     -1_556  .     -2_556  N
  Cl1       Ca2       Cl2               19.8(12)     -1_556  .      1_555  N
  Cl1       Ca2       Cl2               58.8(12)     -1_556  .     -2_556  N
  Cl1       Ca2       F2                 39.3(8)     -1_556  .      1_555  N
  Cl1       Ca2       Cl2               50.5(13)     -2_556  .      1_555  N
  Cl1       Ca2       Cl2               11.5(13)     -2_556  .     -2_556  N
  Cl1       Ca2       F2                 31.0(9)     -2_556  .      1_555  N
  Cl2       Ca2       Cl2               38.9(18)      1_555  .     -2_556  N
  Cl2       Ca2       F2                 19.5(9)      1_555  .      1_555  N
  Cl2       Ca2       F2                 19.5(9)     -2_556  .      1_555  N
  Ca1       P1        Ca1              64.79(11)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.29(7)      2_555  .      1_555  N
  Ca1       P1        O1              135.53(14)      2_555  .      1_555  N
  Ca1       P1        O2               47.61(16)      2_555  .      1_555  N
  Ca1       P1        O3              113.00(20)      2_555  .      1_555  N
  Ca1       P1        O3               61.37(14)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.28(7)     -1_665  .      1_555  N
  Ca1       P1        O1              135.55(14)     -1_665  .      1_555  N
  Ca1       P1        O2               47.62(16)     -1_665  .      1_555  N
  Ca1       P1        O3               61.37(14)     -1_665  .      1_555  N
  Ca1       P1        O3              112.99(20)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.02(22)      1_555  .      1_555  N
  Ca2       P1        O2              114.30(26)      1_555  .      1_555  N
  Ca2       P1        O3               54.63(17)      1_555  .      1_555  N
  Ca2       P1        O3               54.63(17)      1_555  .     -4_556  N
  O1        P1        O2              110.68(34)      1_555  .      1_555  N
  O1        P1        O3              110.79(20)      1_555  .      1_555  N
  O1        P1        O3              110.79(20)      1_555  .     -4_556  N
  O2        P1        O3              107.96(20)      1_555  .      1_555  N
  O2        P1        O3              107.96(20)      1_555  .     -4_556  N
  O3        P1        O3              108.54(33)      1_555  .     -4_556  N
  Ca1       O1        Ca1              90.04(19)      1_555  .     -2_665  N
  Ca1       O1        Ca2              99.45(14)      1_555  .      5_555  N
  Ca1       O1        P1              131.16(13)      1_555  .      1_555  N
  Ca1       O1        Ca2              99.45(14)     -2_665  .      5_555  N
  Ca1       O1        P1              131.15(13)     -2_665  .      1_555  N
  Ca2       O1        P1               97.98(25)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.17(22)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.35(15)      2_555  .      3_665  N
  Ca1       O2        P1              104.59(21)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.36(15)     -1_665  .      3_665  N
  Ca1       O2        P1              104.59(21)     -1_665  .      1_555  N
  Ca2       O2        P1              123.91(34)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.29(11)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.87(13)     -1_665  .      6_554  N
  Ca1       O3        P1               90.02(18)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.79(18)      1_555  .      6_554  N
  Ca2       O3        P1               95.78(19)      1_555  .      1_555  N
  Ca2       O3        P1              141.56(24)      6_554  .      1_555  N
  Ca2       F1        Ca2               118.3(9)      1_555  .      3_555  N
  Ca2       F1        Ca2               118.3(9)      1_555  .      5_555  N
  Ca2       F1        F1                82.4(20)      1_555  .     -2_556  N
  Ca2       F1        Cl1               82.4(20)      1_555  .      1_555  N
  Ca2       F1        Cl1               97.6(20)      1_555  .      2_554  N
  Ca2       F1        Cl1               82.4(20)      1_555  .     -1_556  N
  Ca2       F1        Cl1               97.6(20)      1_555  .     -2_556  N
  Ca2       F1        Cl2               82.4(20)      1_555  .      1_555  N
  Ca2       F1        Cl2               97.6(20)      1_555  .      2_554  N
  Ca2       F1        Cl2               97.6(20)      1_555  .     -2_556  N
  Ca2       F1        F2                82.4(20)      1_555  .      1_555  N
  Ca2       F1        Ca2               118.3(9)      3_555  .      5_555  N
  Ca2       F1        F1                82.4(20)      3_555  .     -2_556  N
  Ca2       F1        Cl1               82.4(20)      3_555  .      1_555  N
  Ca2       F1        Cl1               97.6(20)      3_555  .      2_554  N
  Ca2       F1        Cl1               82.4(20)      3_555  .     -1_556  N
  Ca2       F1        Cl1               97.6(20)      3_555  .     -2_556  N
  Ca2       F1        Cl2               82.4(20)      3_555  .      1_555  N
  Ca2       F1        Cl2               97.6(20)      3_555  .      2_554  N
  Ca2       F1        Cl2               97.6(20)      3_555  .     -2_556  N
  Ca2       F1        F2                82.4(20)      3_555  .      1_555  N
  Ca2       F1        F1                82.4(20)      5_555  .     -2_556  N
  Ca2       F1        Cl1               82.4(20)      5_555  .      1_555  N
  Ca2       F1        Cl1               97.6(20)      5_555  .      2_554  N
  Ca2       F1        Cl1               82.4(20)      5_555  .     -1_556  N
  Ca2       F1        Cl1               97.6(20)      5_555  .     -2_556  N
  Ca2       F1        Cl2               82.4(20)      5_555  .      1_555  N
  Ca2       F1        Cl2               97.6(20)      5_555  .      2_554  N
  Ca2       F1        Cl2               97.6(20)      5_555  .     -2_556  N
  Ca2       F1        F2                82.4(20)      5_555  .      1_555  N
  F1        F1        Cl1                    0.0     -2_556  .      1_555  N
  F1        F1        Cl1                  180.0     -2_556  .      2_554  N
  F1        F1        Cl1                 0.0343     -2_556  .     -1_556  N
  F1        F1        Cl1                  180.0     -2_556  .     -2_556  N
  F1        F1        Cl2                    0.0     -2_556  .      1_555  N
  F1        F1        Cl2                  180.0     -2_556  .      2_554  N
  F1        F1        Cl2               179.9802     -2_556  .     -2_556  N
  F1        F1        F2                     0.0     -2_556  .      1_555  N
  Cl1       F1        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl2                 0.0198      1_555  .      1_555  N
  Cl1       F1        Cl2                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl2                  180.0      1_555  .     -2_556  N
  Cl1       F1        F2                   0.028      1_555  .      1_555  N
  Cl1       F1        Cl1                  180.0      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl2                  180.0      2_554  .      1_555  N
  Cl1       F1        Cl2                    0.0      2_554  .      2_554  N
  Cl1       F1        Cl2                  0.028      2_554  .     -2_556  N
  Cl1       F1        F2                   180.0      2_554  .      1_555  N
  Cl1       F1        Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       F1        Cl2                  0.028     -1_556  .      1_555  N
  Cl1       F1        Cl2                  180.0     -1_556  .      2_554  N
  Cl1       F1        Cl2                  180.0     -1_556  .     -2_556  N
  Cl1       F1        F2                  0.0656     -1_556  .      1_555  N
  Cl1       F1        Cl2                  180.0     -2_556  .      1_555  N
  Cl1       F1        Cl2                    0.0     -2_556  .      2_554  N
  Cl1       F1        Cl2                 0.0198     -2_556  .     -2_556  N
  Cl1       F1        F2                   180.0     -2_556  .      1_555  N
  Cl2       F1        Cl2                  180.0      1_555  .      2_554  N
  Cl2       F1        Cl2               179.9604      1_555  .     -2_556  N
  Cl2       F1        F2                     0.0      1_555  .      1_555  N
  Cl2       F1        Cl2                 0.0343      2_554  .     -2_556  N
  Cl2       F1        F2                179.9657      2_554  .      1_555  N
  Cl2       F1        F2                 179.972     -2_556  .      1_555  N
  Ca2       Cl1       Ca2              89.70(19)      1_555  .      2_555  N
  Ca2       Cl1       Ca2               95.9(13)      1_555  .      3_555  N
  Ca2       Cl1       Ca2              171.7(17)      1_555  .      4_555  N
  Ca2       Cl1       Ca2               95.9(13)      1_555  .      5_555  N
  Ca2       Cl1       Ca2              89.70(19)      1_555  .      6_555  N
  Ca2       Cl1       F1                 59.0(9)      1_555  .      1_555  N
  Ca2       Cl1       F1                121.0(9)      1_555  .      2_555  N
  Ca2       Cl1       F1                121.0(9)      1_555  .     -1_556  N
  Ca2       Cl1       F1                 59.0(9)      1_555  .     -2_556  N
  Ca2       Cl1       Cl1               121.0(9)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1                59.0(9)      1_555  .     -2_556  N
  Ca2       Cl1       Cl2                59.0(9)      1_555  .      1_555  N
  Ca2       Cl1       Cl2               121.0(9)      1_555  .      2_555  N
  Ca2       Cl1       Cl2               121.0(9)      1_555  .     -1_556  N
  Ca2       Cl1       Cl2                59.0(9)      1_555  .     -2_556  N
  Ca2       Cl1       F2                 59.0(9)      1_555  .      1_555  N
  Ca2       Cl1       F2                121.0(9)      1_555  .      2_555  N
  Ca2       Cl1       Ca2              89.70(19)      2_555  .      3_555  N
  Ca2       Cl1       Ca2               84.1(11)      2_555  .      4_555  N
  Ca2       Cl1       Ca2              171.7(17)      2_555  .      5_555  N
  Ca2       Cl1       Ca2               84.1(11)      2_555  .      6_555  N
  Ca2       Cl1       F1                129.3(8)      2_555  .      1_555  N
  Ca2       Cl1       F1                 50.7(8)      2_555  .      2_555  N
  Ca2       Cl1       F1                 50.7(8)      2_555  .     -1_556  N
  Ca2       Cl1       F1                129.3(8)      2_555  .     -2_556  N
  Ca2       Cl1       Cl1                50.7(8)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1               129.3(8)      2_555  .     -2_556  N
  Ca2       Cl1       Cl2               129.3(8)      2_555  .      1_555  N
  Ca2       Cl1       Cl2                50.7(8)      2_555  .      2_555  N
  Ca2       Cl1       Cl2                50.7(8)      2_555  .     -1_556  N
  Ca2       Cl1       Cl2               129.3(8)      2_555  .     -2_556  N
  Ca2       Cl1       F2                129.3(8)      2_555  .      1_555  N
  Ca2       Cl1       F2                 50.7(8)      2_555  .      2_555  N
  Ca2       Cl1       Ca2              89.70(19)      3_555  .      4_555  N
  Ca2       Cl1       Ca2               95.9(13)      3_555  .      5_555  N
  Ca2       Cl1       Ca2              171.7(17)      3_555  .      6_555  N
  Ca2       Cl1       F1                 59.0(9)      3_555  .      1_555  N
  Ca2       Cl1       F1                121.0(9)      3_555  .      2_555  N
  Ca2       Cl1       F1                121.0(9)      3_555  .     -1_556  N
  Ca2       Cl1       F1                 59.0(9)      3_555  .     -2_556  N
  Ca2       Cl1       Cl1               121.0(9)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1                59.0(9)      3_555  .     -2_556  N
  Ca2       Cl1       Cl2                59.0(9)      3_555  .      1_555  N
  Ca2       Cl1       Cl2               121.0(9)      3_555  .      2_555  N
  Ca2       Cl1       Cl2               121.0(9)      3_555  .     -1_556  N
  Ca2       Cl1       Cl2                59.0(9)      3_555  .     -2_556  N
  Ca2       Cl1       F2                 59.0(9)      3_555  .      1_555  N
  Ca2       Cl1       F2                121.0(9)      3_555  .      2_555  N
  Ca2       Cl1       Ca2              89.70(19)      4_555  .      5_555  N
  Ca2       Cl1       Ca2               84.1(11)      4_555  .      6_555  N
  Ca2       Cl1       F1                129.3(8)      4_555  .      1_555  N
  Ca2       Cl1       F1                 50.7(8)      4_555  .      2_555  N
  Ca2       Cl1       F1                 50.7(8)      4_555  .     -1_556  N
  Ca2       Cl1       F1                129.3(8)      4_555  .     -2_556  N
  Ca2       Cl1       Cl1                50.7(8)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1               129.3(8)      4_555  .     -2_556  N
  Ca2       Cl1       Cl2               129.3(8)      4_555  .      1_555  N
  Ca2       Cl1       Cl2                50.7(8)      4_555  .      2_555  N
  Ca2       Cl1       Cl2                50.7(8)      4_555  .     -1_556  N
  Ca2       Cl1       Cl2               129.3(8)      4_555  .     -2_556  N
  Ca2       Cl1       F2                129.3(8)      4_555  .      1_555  N
  Ca2       Cl1       F2                 50.7(8)      4_555  .      2_555  N
  Ca2       Cl1       Ca2              89.70(19)      5_555  .      6_555  N
  Ca2       Cl1       F1                 59.0(9)      5_555  .      1_555  N
  Ca2       Cl1       F1                121.0(9)      5_555  .      2_555  N
  Ca2       Cl1       F1                121.0(9)      5_555  .     -1_556  N
  Ca2       Cl1       F1                 59.0(9)      5_555  .     -2_556  N
  Ca2       Cl1       Cl1               121.0(9)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1                59.0(9)      5_555  .     -2_556  N
  Ca2       Cl1       Cl2                59.0(9)      5_555  .      1_555  N
  Ca2       Cl1       Cl2               121.0(9)      5_555  .      2_555  N
  Ca2       Cl1       Cl2               121.0(9)      5_555  .     -1_556  N
  Ca2       Cl1       Cl2                59.0(9)      5_555  .     -2_556  N
  Ca2       Cl1       F2                 59.0(9)      5_555  .      1_555  N
  Ca2       Cl1       F2                121.0(9)      5_555  .      2_555  N
  Ca2       Cl1       F1                129.3(8)      6_555  .      1_555  N
  Ca2       Cl1       F1                 50.7(8)      6_555  .      2_555  N
  Ca2       Cl1       F1                 50.7(8)      6_555  .     -1_556  N
  Ca2       Cl1       F1                129.3(8)      6_555  .     -2_556  N
  Ca2       Cl1       Cl1                50.7(8)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1               129.3(8)      6_555  .     -2_556  N
  Ca2       Cl1       Cl2               129.3(8)      6_555  .      1_555  N
  Ca2       Cl1       Cl2                50.7(8)      6_555  .      2_555  N
  Ca2       Cl1       Cl2                50.7(8)      6_555  .     -1_556  N
  Ca2       Cl1       Cl2               129.3(8)      6_555  .     -2_556  N
  Ca2       Cl1       F2                129.3(8)      6_555  .      1_555  N
  Ca2       Cl1       F2                 50.7(8)      6_555  .      2_555  N
  F1        Cl1       F1                179.9802      1_555  .      2_555  N
  F1        Cl1       F1                   180.0      1_555  .     -1_556  N
  F1        Cl1       F1                     0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl2                    0.0      1_555  .      1_555  N
  F1        Cl1       Cl2                  180.0      1_555  .      2_555  N
  F1        Cl1       Cl2                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl2                 0.0198      1_555  .     -2_556  N
  F1        Cl1       F2                     0.0      1_555  .      1_555  N
  F1        Cl1       F2                   180.0      1_555  .      2_555  N
  F1        Cl1       F1                     0.0      2_555  .     -1_556  N
  F1        Cl1       F1                179.9657      2_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1                  180.0      2_555  .     -2_556  N
  F1        Cl1       Cl2               179.9657      2_555  .      1_555  N
  F1        Cl1       Cl2                    0.0      2_555  .      2_555  N
  F1        Cl1       Cl2                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl2                179.972      2_555  .     -2_556  N
  F1        Cl1       F2                179.9802      2_555  .      1_555  N
  F1        Cl1       F2                     0.0      2_555  .      2_555  N
  F1        Cl1       F1                   180.0     -1_556  .     -2_556  N
  F1        Cl1       Cl1                    0.0     -1_556  .     -1_556  N
  F1        Cl1       Cl1                  180.0     -1_556  .     -2_556  N
  F1        Cl1       Cl2                  180.0     -1_556  .      1_555  N
  F1        Cl1       Cl2                    0.0     -1_556  .      2_555  N
  F1        Cl1       Cl2                    0.0     -1_556  .     -1_556  N
  F1        Cl1       Cl2                  180.0     -1_556  .     -2_556  N
  F1        Cl1       F2                 179.972     -1_556  .      1_555  N
  F1        Cl1       F2                     0.0     -1_556  .      2_555  N
  F1        Cl1       Cl1                  180.0     -2_556  .     -1_556  N
  F1        Cl1       Cl1                    0.0     -2_556  .     -2_556  N
  F1        Cl1       Cl2                    0.0     -2_556  .      1_555  N
  F1        Cl1       Cl2                  180.0     -2_556  .      2_555  N
  F1        Cl1       Cl2                  180.0     -2_556  .     -1_556  N
  F1        Cl1       Cl2                    0.0     -2_556  .     -2_556  N
  F1        Cl1       F2                     0.0     -2_556  .      1_555  N
  F1        Cl1       F2                   180.0     -2_556  .      2_555  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       Cl1       Cl2                  180.0     -1_556  .      1_555  N
  Cl1       Cl1       Cl2                    0.0     -1_556  .      2_555  N
  Cl1       Cl1       Cl2                    0.0     -1_556  .     -1_556  N
  Cl1       Cl1       Cl2                  180.0     -1_556  .     -2_556  N
  Cl1       Cl1       F2                   180.0     -1_556  .      1_555  N
  Cl1       Cl1       F2                     0.0     -1_556  .      2_555  N
  Cl1       Cl1       Cl2                    0.0     -2_556  .      1_555  N
  Cl1       Cl1       Cl2                  180.0     -2_556  .      2_555  N
  Cl1       Cl1       Cl2               179.9657     -2_556  .     -1_556  N
  Cl1       Cl1       Cl2                    0.0     -2_556  .     -2_556  N
  Cl1       Cl1       F2                     0.0     -2_556  .      1_555  N
  Cl1       Cl1       F2                   180.0     -2_556  .      2_555  N
  Cl2       Cl1       Cl2                  180.0      1_555  .      2_555  N
  Cl2       Cl1       Cl2                  180.0      1_555  .     -1_556  N
  Cl2       Cl1       Cl2                    0.0      1_555  .     -2_556  N
  Cl2       Cl1       F2                     0.0      1_555  .      1_555  N
  Cl2       Cl1       F2                   180.0      1_555  .      2_555  N
  Cl2       Cl1       Cl2                    0.0      2_555  .     -1_556  N
  Cl2       Cl1       Cl2                  180.0      2_555  .     -2_556  N
  Cl2       Cl1       F2                   180.0      2_555  .      1_555  N
  Cl2       Cl1       F2                     0.0      2_555  .      2_555  N
  Cl2       Cl1       Cl2                  180.0     -1_556  .     -2_556  N
  Cl2       Cl1       F2                   180.0     -1_556  .      1_555  N
  Cl2       Cl1       F2                     0.0     -1_556  .      2_555  N
  Cl2       Cl1       F2                     0.0     -2_556  .      1_555  N
  Cl2       Cl1       F2                   180.0     -2_556  .      2_555  N
  F2        Cl1       F2                   180.0      1_555  .      2_555  N
  Ca2       Cl2       Ca2               109.5(9)      1_555  .      3_555  N
  Ca2       Cl2       Ca2               109.5(9)      1_555  .      5_555  N
  Ca2       Cl2       F1                 70.5(9)      1_555  .      1_555  N
  Ca2       Cl2       F1                109.5(9)      1_555  .      2_555  N
  Ca2       Cl2       F1                 70.5(9)      1_555  .     -2_556  N
  Ca2       Cl2       Cl1               109.5(9)      1_555  .      1_555  N
  Ca2       Cl2       Cl1                70.5(9)      1_555  .      2_554  N
  Ca2       Cl2       Cl1               109.5(9)      1_555  .     -1_556  N
  Ca2       Cl2       Cl1                70.5(9)      1_555  .     -2_556  N
  Ca2       Cl2       Cl2               109.5(9)      1_555  .     -1_556  N
  Ca2       Cl2       Cl2                70.5(9)      1_555  .     -2_556  N
  Ca2       Cl2       F2                 70.5(9)      1_555  .      1_555  N
  Ca2       Cl2       F2                109.5(9)      1_555  .      2_555  N
  Ca2       Cl2       Ca2               109.5(9)      3_555  .      5_555  N
  Ca2       Cl2       F1                 70.5(9)      3_555  .      1_555  N
  Ca2       Cl2       F1                109.5(9)      3_555  .      2_555  N
  Ca2       Cl2       F1                 70.5(9)      3_555  .     -2_556  N
  Ca2       Cl2       Cl1               109.5(9)      3_555  .      1_555  N
  Ca2       Cl2       Cl1                70.5(9)      3_555  .      2_554  N
  Ca2       Cl2       Cl1               109.5(9)      3_555  .     -1_556  N
  Ca2       Cl2       Cl1                70.5(9)      3_555  .     -2_556  N
  Ca2       Cl2       Cl2               109.5(9)      3_555  .     -1_556  N
  Ca2       Cl2       Cl2                70.5(9)      3_555  .     -2_556  N
  Ca2       Cl2       F2                 70.5(9)      3_555  .      1_555  N
  Ca2       Cl2       F2                109.5(9)      3_555  .      2_555  N
  Ca2       Cl2       F1                 70.5(9)      5_555  .      1_555  N
  Ca2       Cl2       F1                109.5(9)      5_555  .      2_555  N
  Ca2       Cl2       F1                 70.5(9)      5_555  .     -2_556  N
  Ca2       Cl2       Cl1               109.5(9)      5_555  .      1_555  N
  Ca2       Cl2       Cl1                70.5(9)      5_555  .      2_554  N
  Ca2       Cl2       Cl1               109.5(9)      5_555  .     -1_556  N
  Ca2       Cl2       Cl1                70.5(9)      5_555  .     -2_556  N
  Ca2       Cl2       Cl2               109.5(9)      5_555  .     -1_556  N
  Ca2       Cl2       Cl2                70.5(9)      5_555  .     -2_556  N
  Ca2       Cl2       F2                 70.5(9)      5_555  .      1_555  N
  Ca2       Cl2       F2                109.5(9)      5_555  .      2_555  N
  F1        Cl2       F1                   180.0      1_555  .      2_555  N
  F1        Cl2       F1                     0.0      1_555  .     -2_556  N
  F1        Cl2       Cl1               179.9604      1_555  .      1_555  N
  F1        Cl2       Cl1                    0.0      1_555  .      2_554  N
  F1        Cl2       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl2       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl2       Cl2                  180.0      1_555  .     -1_556  N
  F1        Cl2       Cl2                    0.0      1_555  .     -2_556  N
  F1        Cl2       F2                     0.0      1_555  .      1_555  N
  F1        Cl2       F2                179.9557      1_555  .      2_555  N
  F1        Cl2       F1                   180.0      2_555  .     -2_556  N
  F1        Cl2       Cl1                 0.0198      2_555  .      1_555  N
  F1        Cl2       Cl1                  180.0      2_555  .      2_554  N
  F1        Cl2       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl2       Cl1                  180.0      2_555  .     -2_556  N
  F1        Cl2       Cl2                    0.0      2_555  .     -1_556  N
  F1        Cl2       Cl2                  180.0      2_555  .     -2_556  N
  F1        Cl2       F2                   180.0      2_555  .      1_555  N
  F1        Cl2       F2                     0.0      2_555  .      2_555  N
  F1        Cl2       Cl1                  180.0     -2_556  .      1_555  N
  F1        Cl2       Cl1                    0.0     -2_556  .      2_554  N
  F1        Cl2       Cl1                  180.0     -2_556  .     -1_556  N
  F1        Cl2       Cl1                    0.0     -2_556  .     -2_556  N
  F1        Cl2       Cl2                  180.0     -2_556  .     -1_556  N
  F1        Cl2       Cl2                    0.0     -2_556  .     -2_556  N
  F1        Cl2       F2                     0.0     -2_556  .      1_555  N
  F1        Cl2       F2                   180.0     -2_556  .      2_555  N
  Cl1       Cl2       Cl1                  180.0      1_555  .      2_554  N
  Cl1       Cl2       Cl1                  0.028      1_555  .     -1_556  N
  Cl1       Cl2       Cl1                  180.0      1_555  .     -2_556  N
  Cl1       Cl2       Cl2                 0.0343      1_555  .     -1_556  N
  Cl1       Cl2       Cl2                  180.0      1_555  .     -2_556  N
  Cl1       Cl2       F2                   180.0      1_555  .      1_555  N
  Cl1       Cl2       F2                     0.0      1_555  .      2_555  N
  Cl1       Cl2       Cl1                  180.0      2_554  .     -1_556  N
  Cl1       Cl2       Cl1                    0.0      2_554  .     -2_556  N
  Cl1       Cl2       Cl2                  180.0      2_554  .     -1_556  N
  Cl1       Cl2       Cl2                    0.0      2_554  .     -2_556  N
  Cl1       Cl2       F2                     0.0      2_554  .      1_555  N
  Cl1       Cl2       F2                179.9802      2_554  .      2_555  N
  Cl1       Cl2       Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       Cl2       Cl2                 0.0198     -1_556  .     -1_556  N
  Cl1       Cl2       Cl2                  180.0     -1_556  .     -2_556  N
  Cl1       Cl2       F2                   180.0     -1_556  .      1_555  N
  Cl1       Cl2       F2                     0.0     -1_556  .      2_555  N
  Cl1       Cl2       Cl2               179.9802     -2_556  .     -1_556  N
  Cl1       Cl2       Cl2                    0.0     -2_556  .     -2_556  N
  Cl1       Cl2       F2                     0.0     -2_556  .      1_555  N
  Cl1       Cl2       F2                   180.0     -2_556  .      2_555  N
  Cl2       Cl2       Cl2                  180.0     -1_556  .     -2_556  N
  Cl2       Cl2       F2                   180.0     -1_556  .      1_555  N
  Cl2       Cl2       F2                     0.0     -1_556  .      2_555  N
  Cl2       Cl2       F2                     0.0     -2_556  .      1_555  N
  Cl2       Cl2       F2                179.9802     -2_556  .      2_555  N
  F2        Cl2       F2                179.9657      1_555  .      2_555  N
  Ca2       F2        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F2        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F2        F1                    90.0      1_555  .      1_555  N
  Ca2       F2        F1                    90.0      1_555  .     -2_556  N
  Ca2       F2        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F2        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F2        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F2        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F2        Cl2                   90.0      1_555  .      1_555  N
  Ca2       F2        Cl2                   90.0      1_555  .      2_554  N
  Ca2       F2        Cl2                   90.0      1_555  .     -1_556  N
  Ca2       F2        Cl2                   90.0      1_555  .     -2_556  N
  Ca2       F2        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F2        F1                    90.0      3_555  .      1_555  N
  Ca2       F2        F1                    90.0      3_555  .     -2_556  N
  Ca2       F2        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F2        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F2        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F2        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F2        Cl2                   90.0      3_555  .      1_555  N
  Ca2       F2        Cl2                   90.0      3_555  .      2_554  N
  Ca2       F2        Cl2                   90.0      3_555  .     -1_556  N
  Ca2       F2        Cl2                   90.0      3_555  .     -2_556  N
  Ca2       F2        F1                    90.0      5_555  .      1_555  N
  Ca2       F2        F1                    90.0      5_555  .     -2_556  N
  Ca2       F2        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F2        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F2        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F2        Cl1                   90.0      5_555  .     -2_556  N
  Ca2       F2        Cl2                   90.0      5_555  .      1_555  N
  Ca2       F2        Cl2                   90.0      5_555  .      2_554  N
  Ca2       F2        Cl2                   90.0      5_555  .     -1_556  N
  Ca2       F2        Cl2                   90.0      5_555  .     -2_556  N
  F1        F2        F1                179.9802      1_555  .     -2_556  N
  F1        F2        Cl1               179.9515      1_555  .      1_555  N
  F1        F2        Cl1                    0.0      1_555  .      2_554  N
  F1        F2        Cl1                  180.0      1_555  .     -1_556  N
  F1        F2        Cl1                    0.0      1_555  .     -2_556  N
  F1        F2        Cl2                  180.0      1_555  .      1_555  N
  F1        F2        Cl2                 0.0396      1_555  .      2_554  N
  F1        F2        Cl2                  180.0      1_555  .     -1_556  N
  F1        F2        Cl2                 0.0198      1_555  .     -2_556  N
  F1        F2        Cl1                    0.0     -2_556  .      1_555  N
  F1        F2        Cl1                  180.0     -2_556  .      2_554  N
  F1        F2        Cl1                 0.0593     -2_556  .     -1_556  N
  F1        F2        Cl1                  180.0     -2_556  .     -2_556  N
  F1        F2        Cl2                    0.0     -2_556  .      1_555  N
  F1        F2        Cl2                  180.0     -2_556  .      2_554  N
  F1        F2        Cl2                 0.0396     -2_556  .     -1_556  N
  F1        F2        Cl2                  180.0     -2_556  .     -2_556  N
  Cl1       F2        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F2        Cl1                  0.028      1_555  .     -1_556  N
  Cl1       F2        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F2        Cl2                    0.0      1_555  .      1_555  N
  Cl1       F2        Cl2                  180.0      1_555  .      2_554  N
  Cl1       F2        Cl2                 0.0198      1_555  .     -1_556  N
  Cl1       F2        Cl2                  180.0      1_555  .     -2_556  N
  Cl1       F2        Cl1                  180.0      2_554  .     -1_556  N
  Cl1       F2        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F2        Cl2                  180.0      2_554  .      1_555  N
  Cl1       F2        Cl2                 0.0198      2_554  .      2_554  N
  Cl1       F2        Cl2                  180.0      2_554  .     -1_556  N
  Cl1       F2        Cl2                    0.0      2_554  .     -2_556  N
  Cl1       F2        Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       F2        Cl2                 0.0343     -1_556  .      1_555  N
  Cl1       F2        Cl2                  180.0     -1_556  .      2_554  N
  Cl1       F2        Cl2                    0.0     -1_556  .     -1_556  N
  Cl1       F2        Cl2                  180.0     -1_556  .     -2_556  N
  Cl1       F2        Cl2                  180.0     -2_556  .      1_555  N
  Cl1       F2        Cl2                    0.0     -2_556  .      2_554  N
  Cl1       F2        Cl2                179.972     -2_556  .     -1_556  N
  Cl1       F2        Cl2                    0.0     -2_556  .     -2_556  N
  Cl2       F2        Cl2                  180.0      1_555  .      2_554  N
  Cl2       F2        Cl2                 0.0198      1_555  .     -1_556  N
  Cl2       F2        Cl2                  180.0      1_555  .     -2_556  N
  Cl2       F2        Cl2                  180.0      2_554  .     -1_556  N
  Cl2       F2        Cl2                  0.028      2_554  .     -2_556  N
  Cl2       F2        Cl2                  180.0     -1_556  .     -2_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
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    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
  F          1.044    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
  C          0.0    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
  Cl         0.956    0.000    0.000
 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       ?
_diffrn_radiation_wavelength           1.540562
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0464
_pd_proc_ls_prof_wR_factor             0.0646
_pd_proc_ls_prof_wR_expected           0.0609
_refine_ls_R_Fsqd_factor               0.17518

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    224.735     2:   -235.617     3:    127.419     4:   -40.2549    
;

_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 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)   =   21.093 #2(GV)   =  -39.380 #3(GW)   =   25.519
 #4(LX)   =    2.429 #5(LY)   =   10.538 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2010-01-22T10:54:46
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.0019
_pd_proc_2theta_range_max              124.9919
_pd_proc_2theta_range_inc              0.01

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  1496.0    0.0         708.20428   .
  1434.0    0.0         707.99524   .
  1478.0    0.0         707.78638   .
  1445.0    0.0         707.57739   .
  1494.0    0.0         707.36853   .
  1440.0    0.0         707.15979   .
  1487.0    0.0         706.95105   .
  1569.0    0.0         706.74225   .
  1503.0    0.0         706.53363   .
  1471.0    0.0         706.32501   .
  1369.0    0.0         706.11646   .
  1407.0    0.0         705.90790   .
  1470.0    0.0         705.69946   .
  1463.0    0.0         705.49097   .
  1470.0    0.0         705.28253   .
  1565.0    0.0         705.07422   .
  1459.0    0.0         704.86591   .
  1478.0    0.0         704.65765   .
  1432.0    0.0         704.44946   .
  1465.0    0.0         704.24133   .
  1466.0    0.0         704.03314   .
  1456.0    0.0         703.82520   .
  1527.0    0.0         703.61713   .
  1484.0    0.0         703.40912   .
  1520.0    0.0         703.20123   .
  1516.0    0.0         702.99329   .
  1447.0    0.0         702.78546   .
  1443.0    0.0         702.57770   .
  1524.0    0.0         702.36987   .
  1503.0    0.0         702.16217   .
  1455.0    0.0         701.95447   .
  1443.0    0.0         701.74695   .
  1434.0    0.0         701.53931   .
  1484.0    0.0         701.33185   .
  1453.0    0.0         701.12433   .
  1515.0    0.0         700.91693   .
  1467.0    0.0         700.70947   .
  1510.0    0.0         700.50220   .
  1496.0    0.0         700.29492   .
  1409.0    0.0         700.08765   .
  1436.0    0.0         699.88049   .
  1476.0    0.0         699.67328   .
  1511.0    0.0         699.46613   .
  1427.0    0.0         699.25909   .
  1522.0    0.0         699.05206   .
  1504.0    0.0         698.84503   .
  1558.0    0.0         698.63812   .
  1477.0    0.0         698.43134   .
  1423.0    0.0         698.22443   .
  1470.0    0.0         698.01764   .
  1449.0    0.0         697.81091   .
  1520.0    0.0         697.60419   .
  1450.0    0.0         697.39752   .
  1421.0    0.0         697.19098   .
  1493.0    0.0         696.98438   .
  1406.0    0.0         696.77783   .
  1493.0    0.0         696.57141   .
  1525.0    0.0         696.36493   .
  1430.0    0.0         696.15851   .
  1501.0    0.0         695.95233   .
  1511.0    0.0         695.74591   .
  1458.0    0.0         695.53967   .
  1541.0    0.0         695.33350   .
  1459.0    0.0         695.12738   .
  1437.0    0.0         694.92126   .
  1486.0    0.0         694.71515   .
  1429.0    0.0         694.50922   .
  1451.0    0.0         694.30316   .
  1415.0    0.0         694.09723   .
  1406.0    0.0         693.89136   .
  1477.0    0.0         693.68555   .
  1520.0    0.0         693.47974   .
  1510.0    0.0         693.27405   .
  1478.0    0.0         693.06830   .
  1456.0    0.0         692.86261   .
  1466.0    0.0         692.65704   .
  1424.0    0.0         692.45148   .
  1390.0    0.0         692.24591   .
  1437.0    0.0         692.04053   .
  1458.0    0.0         691.83502   .
  1462.0    0.0         691.62970   .
  1411.0    0.0         691.42438   .
  1474.0    0.0         691.21906   .
  1457.0    0.0         691.01379   .
  1452.0    0.0         690.80859   .
  1512.0    0.0         690.60345   .
  1487.0    0.0         690.39838   .
  1490.0    0.0         690.19324   .
  1424.0    0.0         689.98828   .
  1489.0    0.0         689.78326   .
  1468.0    0.0         689.57837   .
  1473.0    0.0         689.37354   .
  1408.0    0.0         689.16870   .
  1399.0    0.0         688.96387   .
  1443.0    0.0         688.75916   .
  1384.0    0.0         688.55444   .
  1427.0    0.0         688.34979   .
  1458.0    0.0         688.14520   .
  1380.0    0.0         687.94061   .
  1362.0    0.0         687.73608   .
  1408.0    0.0         687.53162   .
  1406.0    0.0         687.32721   .
  1494.0    0.0         687.12280   .
  1458.0    0.0         686.91846   .
  1514.0    0.0         686.71417   .
  1435.0    0.0         686.50989   .
  1418.0    0.0         686.30573   .
  1429.0    0.0         686.10162   .
  1408.0    0.0         685.89746   .
  1416.0    0.0         685.69342   .
  1439.0    0.0         685.48944   .
  1434.0    0.0         685.28546   .
  1378.0    0.0         685.08148   .
  1365.0    0.0         684.87769   .
  1423.0    0.0         684.67377   .
  1483.0    0.0         684.46997   .
  1440.0    0.0         684.26630   .
  1398.0    0.0         684.06256   .
  1389.0    0.0         683.85895   .
  1452.0    0.0         683.65521   .
  1441.0    0.0         683.45172   .
  1484.0    0.0         683.24817   .
  1406.0    0.0         683.04468   .
  1473.0    0.0         682.84131   .
  1402.0    0.0         682.63788   .
  1417.0    0.0         682.43451   .
  1376.0    0.0         682.23126   .
  1391.0    0.0         682.02802   .
  1361.0    0.0         681.82477   .
  1441.0    0.0         681.62170   .
  1358.0    0.0         681.41858   .
  1375.0    0.0         681.21545   .
  1423.0    0.0         681.01239   .
  1401.0    0.0         680.80951   .
  1395.0    0.0         680.60657   .
  1429.0    0.0         680.40363   .
  1471.0    0.0         680.20087   .
  1430.0    0.0         679.99799   .
  1453.0    0.0         679.79523   .
  1422.0    0.0         679.59265   .
  1346.0    0.0         679.38989   .
  1368.0    0.0         679.18726   .
  1381.0    0.0         678.98480   .
  1407.0    0.0         678.78223   .
  1451.0    0.0         678.57971   .
  1423.0    0.0         678.37732   .
  1397.0    0.0         678.17493   .
  1319.0    0.0         677.97253   .
  1329.0    0.0         677.77032   .
  1384.0    0.0         677.56799   .
  1412.0    0.0         677.36584   .
  1381.0    0.0         677.16357   .
  1384.0    0.0         676.96155   .
  1415.0    0.0         676.75946   .
  1405.0    0.0         676.55737   .
  1370.0    0.0         676.35547   .
  1380.0    0.0         676.15350   .
  1329.0    0.0         675.95160   .
  1363.0    0.0         675.74976   .
  1400.0    0.0         675.54797   .
  1370.0    0.0         675.34619   .
  1419.0    0.0         675.14453   .
  1399.0    0.0         674.94281   .
  1319.0    0.0         674.74121   .
  1414.0    0.0         674.53967   .
  1362.0    0.0         674.33807   .
  1371.0    0.0         674.13660   .
  1341.0    0.0         673.93524   .
  1359.0    0.0         673.73376   .
  1350.0    0.0         673.53235   .
  1323.0    0.0         673.33105   .
  1320.0    0.0         673.12988   .
  1362.0    0.0         672.92859   .
  1325.0    0.0         672.72742   .
  1384.0    0.0         672.52637   .
  1411.0    0.0         672.32526   .
  1370.0    0.0         672.12421   .
  1324.0    0.0         671.92322   .
  1314.0    0.0         671.72223   .
  1359.0    0.0         671.52136   .
  1353.0    0.0         671.32050   .
  1307.0    0.0         671.11975   .
  1313.0    0.0         670.91895   .
  1363.0    0.0         670.71826   .
  1357.0    0.0         670.51752   .
  1394.0    0.0         670.31689   .
  1358.0    0.0         670.11633   .
  1321.0    0.0         669.91577   .
  1324.0    0.0         669.71527   .
  1361.0    0.0         669.51477   .
  1372.0    0.0         669.31445   .
  1360.0    0.0         669.11407   .
  1353.0    0.0         668.91376   .
  1341.0    0.0         668.71350   .
  1364.0    0.0         668.51324   .
  1369.0    0.0         668.31305   .
  1395.0    0.0         668.11292   .
  1344.0    0.0         667.91284   .
  1341.0    0.0         667.71277   .
  1298.0    0.0         667.51282   .
  1339.0    0.0         667.31287   .
  1353.0    0.0         667.11292   .
  1327.0    0.0         666.91309   .
  1327.0    0.0         666.71326   .
  1299.0    0.0         666.51349   .
  1383.0    0.0         666.31372   .
  1383.0    0.0         666.11407   .
  1299.0    0.0         665.91437   .
  1310.0    0.0         665.71472   .
  1291.0    0.0         665.51526   .
  1389.0    0.0         665.31567   .
  1351.0    0.0         665.11621   .
  1317.0    0.0         664.91687   .
  1369.0    0.0         664.71741   .
  1311.0    0.0         664.51813   .
  1244.0    0.0         664.31885   .
  1390.0    0.0         664.11963   .
  1326.0    0.0         663.92041   .
  1388.0    0.0         663.72125   .
  1334.0    0.0         663.52216   .
  1300.0    0.0         663.32312   .
  1332.0    0.0         663.12408   .
  1265.0    0.0         662.92511   .
  1257.0    0.0         662.72614   .
  1350.0    0.0         662.52728   .
  1366.0    0.0         662.32849   .
  1320.0    0.0         662.12964   .
  1307.0    0.0         661.93091   .
  1372.0    0.0         661.73224   .
  1364.0    0.0         661.53351   .
  1307.0    0.0         661.33496   .
  1272.0    0.0         661.13641   .
  1321.0    0.0         660.93787   .
  1288.0    0.0         660.73938   .
  1288.0    0.0         660.54095   .
  1316.0    0.0         660.34253   .
  1310.0    0.0         660.14417   .
  1359.0    0.0         659.94592   .
  1380.0    0.0         659.74762   .
  1348.0    0.0         659.54944   .
  1311.0    0.0         659.35120   .
  1258.0    0.0         659.15320   .
  1292.0    0.0         658.95508   .
  1259.0    0.0         658.75702   .
  1302.0    0.0         658.55908   .
  1271.0    0.0         658.36108   .
  1291.0    0.0         658.16321   .
  1299.0    0.0         657.96539   .
  1265.0    0.0         657.76758   .
  1274.0    0.0         657.56976   .
  1254.0    0.0         657.37207   .
  1321.0    0.0         657.17438   .
  1263.0    0.0         656.97675   .
  1311.0    0.0         656.77917   .
  1327.0    0.0         656.58160   .
  1317.0    0.0         656.38416   .
  1304.0    0.0         656.18665   .
  1292.0    0.0         655.98932   .
  1268.0    0.0         655.79193   .
  1286.0    0.0         655.59454   .
  1282.0    0.0         655.39734   .
  1332.0    0.0         655.20007   .
  1331.0    0.0         655.00293   .
  1288.0    0.0         654.80579   .
  1268.0    0.0         654.60870   .
  1335.0    0.0         654.41162   .
  1293.0    0.0         654.21466   .
  1233.0    0.0         654.01764   .
  1324.0    0.0         653.82074   .
  1336.0    0.0         653.62390   .
  1271.0    0.0         653.42706   .
  1320.0    0.0         653.23022   .
  1301.0    0.0         653.03357   .
  1321.0    0.0         652.83685   .
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  128.0     0.00781     124.65414   139.10487
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  136.0     0.00735     124.58025   136.94958
  119.0     0.00840     124.54331   136.04761
  124.0     0.00806     124.50642   135.27307
  104.0     0.00962     124.46951   134.62953
  142.0     0.00704     124.43269   134.11835
  148.0     0.00676     124.39582   133.74046
  130.0     0.00769     124.35898   133.49811
  122.0     0.00820     124.32220   133.39676
  134.0     0.00746     124.28540   133.44722
  145.0     0.00690     124.24864   133.66820
  136.0     0.00735     124.21192   134.08865
  113.0     0.00885     124.17519   134.75031
  131.0     0.00763     124.13849   135.70900
  123.0     0.00813     124.10181   137.13657
  126.0     0.00794     124.06515   138.91479
  145.0     0.00690     124.02849   141.23514
  140.0     0.00714     123.99189   144.18945
  145.0     0.00690     123.95526   147.85875
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  153.0     0.00654     123.88213   157.52240
  164.0     0.00610     123.84558   163.47919
  173.0     0.00578     123.80905   170.01286
  167.0     0.00599     123.77256   176.82112
  202.0     0.00495     123.73605   183.39709
  191.0     0.00524     123.69958   189.02655
  175.0     0.00571     123.66315   192.85112
  201.0     0.00498     123.62674   194.13721
  186.0     0.00538     123.59032   192.59584
  177.0     0.00565     123.55395   188.53381
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  158.0     0.00633     123.48125   175.92613
  156.0     0.00641     123.44491   168.94846
  146.0     0.00685     123.40863   162.25502
  133.0     0.00752     123.37231   156.14172
  141.0     0.00709     123.33607   150.75827
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  154.0     0.00649     122.43584   138.14400
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  159.0     0.00629     122.36434   144.19193
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  179.0     0.00559     122.15038   163.60559
  179.0     0.00559     122.11478   163.57188
  189.0     0.00529     122.07919   162.00050
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  156.0     0.00641     121.97261   151.99394
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  145.0     0.00690     121.65384   137.61063
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  163.0     0.00613     121.19622   158.37498
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  158.0     0.00633     120.98611   136.03081
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  96.0      0.01042     119.56913   120.14388
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  167.0     0.00599     115.76663   186.14479
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  89.0      0.01124     112.99417   116.26024
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  179.0     0.00559     112.24158   170.32916
  194.0     0.00515     112.21171   180.13658
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  232.0     0.00431     112.12222   208.72449
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  200.0     0.00500     112.03290   214.61719
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  164.0     0.00610     111.88438   170.34399
  171.0     0.00585     111.85472   161.33350
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  103.0     0.00971     79.48177    86.66145
  84.0      0.01190     79.46957    87.08171
  99.0      0.01010     79.45738    87.51821
  93.0      0.01075     79.44518    87.96713
  85.0      0.01176     79.43295    88.42358
  96.0      0.01042     79.42072    88.88192
  75.0      0.01333     79.40849    89.33591
  101.0     0.00990     79.39623    89.77923
  99.0      0.01010     79.38396    90.20619
  99.0      0.01010     79.37168    90.61226
  82.0      0.01220     79.35939    90.99471
  105.0     0.00952     79.34708    91.35305
  96.0      0.01042     79.33475    91.68917
  110.0     0.00909     79.32243    92.00683
  110.0     0.00909     79.31009    92.31117
  103.0     0.00971     79.29772    92.60792
  96.0      0.01042     79.28535    92.90212
  96.0      0.01042     79.27297    93.19765
  86.0      0.01163     79.26057    93.49611
  83.0      0.01205     79.24817    93.79641
  114.0     0.00877     79.23576    94.09435
  91.0      0.01099     79.22333    94.38248
  105.0     0.00952     79.21088    94.65061
  100.0     0.01000     79.19843    94.88593
  96.0      0.01042     79.18596    95.07439
  90.0      0.01111     79.17347    95.21341
  97.0      0.01031     79.16097    95.26630
  100.0     0.01000     79.14847    95.23431
  103.0     0.00971     79.13596    95.11095
  95.0      0.01053     79.12342    94.89400
  104.0     0.00962     79.11087    94.58607
  108.0     0.00926     79.09832    94.19398
  107.0     0.00935     79.08575    93.72769
  94.0      0.01064     79.07317    93.19949
  105.0     0.00952     79.06057    92.62270
  97.0      0.01031     79.04797    92.01077
  99.0      0.01010     79.03535    91.37646
  91.0      0.01099     79.02271    90.73162
  95.0      0.01053     79.01008    90.08637
  78.0      0.01282     78.99741    89.44949
  91.0      0.01099     78.98474    88.82800
  93.0      0.01075     78.97205    88.22751
  87.0      0.01149     78.95937    87.65208
  97.0      0.01031     78.94666    87.10458
  80.0      0.01250     78.93394    86.58687
  77.0      0.01299     78.92120    86.09981
  81.0      0.01235     78.90846    85.64367
  74.0      0.01351     78.89570    85.21812
  98.0      0.01020     78.88292    84.82236
  72.0      0.01389     78.87015    84.45536
  85.0      0.01176     78.85735    84.11589
  88.0      0.01136     78.84454    83.80247
  94.0      0.01064     78.83171    83.51363
  85.0      0.01176     78.81889    83.24773
  82.0      0.01220     78.80604    83.00329
  99.0      0.01010     78.79317    82.77868
  89.0      0.01124     78.78030    82.57248
  105.0     0.00952     78.76742    82.38313
  95.0      0.01053     78.75452    82.20930
  75.0      0.01333     78.74160    82.04858
  87.0      0.01149     78.72868    81.90186
  83.0      0.01205     78.71574    81.76698
  88.0      0.01136     78.70279    81.64284
  90.0      0.01111     78.68983    81.52844
  98.0      0.01020     78.67686    81.42297
  92.0      0.01087     78.66387    81.32552
  95.0      0.01053     78.65087    81.23539
  93.0      0.01075     78.63787    81.15195
  86.0      0.01163     78.62483    81.07458
  105.0     0.00952     78.61179    81.00275
  74.0      0.01351     78.59875    80.94618
  90.0      0.01111     78.58569    80.88419
  87.0      0.01149     78.57260    80.82652
  99.0      0.01010     78.55952    80.77283
  71.0      0.01408     78.54642    80.72288
  80.0      0.01250     78.53330    80.67637
  86.0      0.01163     78.52017    80.64868
  88.0      0.01136     78.50703    80.60855
  85.0      0.01176     78.49388    80.57130
  91.0      0.01099     78.48071    80.53681
  90.0      0.01111     78.46753    80.50497
  98.0      0.01020     78.45435    80.47565
  96.0      0.01042     78.44115    80.44878
  80.0      0.01250     78.42792    80.42424
  95.0      0.01053     78.41470    80.40202
  104.0     0.00962     78.40145    80.38206
  76.0      0.01316     78.38820    80.36436
  91.0      0.01099     78.37492    80.34885
  86.0      0.01163     78.36165    80.33554
  86.0      0.01163     78.34836    80.32442
  81.0      0.01235     78.33504    80.31553
  93.0      0.01075     78.32172    80.30888
  83.0      0.01205     78.30839    80.30451
  104.0     0.00962     78.29505    80.30248
  79.0      0.01266     78.28168    80.30284
  90.0      0.01111     78.26833    80.30572
  89.0      0.01124     78.25494    80.31114
  95.0      0.01053     78.24154    80.33464
  87.0      0.01149     78.22813    80.34562
  90.0      0.01111     78.21471    80.35961
  92.0      0.01087     78.20127    80.37676
  81.0      0.01235     78.18781    80.39721
  72.0      0.01389     78.17435    80.42121
  81.0      0.01235     78.16088    80.44906
  84.0      0.01190     78.14739    80.48095
  78.0      0.01282     78.13389    80.51720
  91.0      0.01099     78.12038    80.55820
  107.0     0.00935     78.10686    80.60426
  95.0      0.01053     78.09331    80.65584
  86.0      0.01163     78.07976    80.71329
  91.0      0.01099     78.06621    80.77654
  91.0      0.01099     78.05262    80.84739
  85.0      0.01176     78.03902    80.92572
  105.0     0.00952     78.02544    81.01225
  86.0      0.01163     78.01181    81.10749
  78.0      0.01282     77.99818    81.21220
  102.0     0.00980     77.98454    81.32699
  106.0     0.00943     77.97089    81.45262
  85.0      0.01176     77.95721    81.58984
  95.0      0.01053     77.94352    81.73917
  91.0      0.01099     77.92984    81.90134
  84.0      0.01190     77.91612    82.07693
  99.0      0.01010     77.90240    82.26633
  87.0      0.01149     77.88866    82.46999
  91.0      0.01099     77.87492    82.68808
  79.0      0.01266     77.86117    82.92076
  88.0      0.01136     77.84739    83.16814
  106.0     0.00943     77.83360    83.43018
  91.0      0.01099     77.81981    83.70693
  91.0      0.01099     77.80598    83.99876
  101.0     0.00990     77.79217    84.30528
  97.0      0.01031     77.77834    84.62708
  105.0     0.00952     77.76448    84.96439
  92.0      0.01087     77.75061    85.31281
  99.0      0.01010     77.73672    85.68166
  87.0      0.01149     77.72284    86.06568
  95.0      0.01053     77.70893    86.46351
  100.0     0.01000     77.69502    86.87262
  108.0     0.00926     77.68110    87.28941
  94.0      0.01064     77.66716    87.70842
  96.0      0.01042     77.65320    88.12257
  105.0     0.00952     77.63922    88.52299
  88.0      0.01136     77.62525    88.89925
  95.0      0.01053     77.61125    89.23949
  112.0     0.00893     77.59724    89.53147
  94.0      0.01064     77.58322    89.76318
  104.0     0.00962     77.56918    89.92400
  117.0     0.00855     77.55513    90.00588
  95.0      0.01053     77.54107    90.00420
  92.0      0.01087     77.52700    89.91819
  88.0      0.01136     77.51291    89.75141
  85.0      0.01176     77.49880    89.51093
  90.0      0.01111     77.48469    89.20678
  91.0      0.01099     77.47058    88.85079
  101.0     0.00990     77.45644    88.45545
  89.0      0.01124     77.44228    88.03313
  99.0      0.01010     77.42811    87.59521
  100.0     0.01000     77.41394    87.15170
  111.0     0.00901     77.39973    86.71092
  89.0      0.01124     77.38553    86.27968
  103.0     0.00971     77.37132    85.86316
  93.0      0.01075     77.35708    85.46525
  84.0      0.01190     77.34283    85.08868
  113.0     0.00885     77.32858    84.73531
  92.0      0.01087     77.31430    84.40627
  79.0      0.01266     77.30002    84.10197
  101.0     0.00990     77.28571    83.82259
  90.0      0.01111     77.27142    83.56786
  98.0      0.01020     77.25709    83.33735
  82.0      0.01220     77.24274    83.13034
  87.0      0.01149     77.22839    82.94617
  81.0      0.01235     77.21403    82.78403
  94.0      0.01064     77.19965    82.64304
  98.0      0.01020     77.18526    82.52245
  101.0     0.00990     77.17086    82.42139
  85.0      0.01176     77.15643    82.33916
  94.0      0.01064     77.14200    82.27509
  95.0      0.01053     77.12755    82.22855
  88.0      0.01136     77.11311    82.19915
  112.0     0.00893     77.09863    82.18641
  98.0      0.01020     77.08414    82.19016
  93.0      0.01075     77.06966    82.21028
  92.0      0.01087     77.05514    82.24675
  108.0     0.00926     77.04061    82.29984
  93.0      0.01075     77.02608    82.36987
  95.0      0.01053     77.01153    82.45739
  92.0      0.01087     76.99696    82.56304
  96.0      0.01042     76.98238    82.68772
  92.0      0.01087     76.96780    82.83244
  79.0      0.01266     76.95319    82.99842
  103.0     0.00971     76.93857    83.18706
  88.0      0.01136     76.92393    83.39983
  95.0      0.01053     76.90929    83.63850
  87.0      0.01149     76.89464    83.90485
  96.0      0.01042     76.87996    84.20088
  82.0      0.01220     76.86529    84.52865
  96.0      0.01042     76.85059    84.89032
  114.0     0.00877     76.83588    85.28813
  91.0      0.01099     76.82114    85.72432
  111.0     0.00901     76.80642    86.20109
  84.0      0.01190     76.79166    86.72072
  87.0      0.01149     76.77689    87.28516
  75.0      0.01333     76.76212    87.89635
  84.0      0.01190     76.74733    88.55423
  82.0      0.01220     76.73251    89.26324
  100.0     0.01000     76.71770    90.02235
  115.0     0.00870     76.70287    90.83141
  95.0      0.01053     76.68803    91.68941
  91.0      0.01099     76.67316    92.59396
  88.0      0.01136     76.65829    93.54112
  76.0      0.01316     76.64341    94.52494
  105.0     0.00952     76.62851    95.53714
  101.0     0.00990     76.61359    96.56656
  94.0      0.01064     76.59867    97.59901
  93.0      0.01075     76.58373    98.61691
  100.0     0.01000     76.56877    99.59966
  87.0      0.01149     76.55381    100.52400
  105.0     0.00952     76.53883    101.36504
  110.0     0.00909     76.52383    102.09794
  87.0      0.01149     76.50883    102.69965
  95.0      0.01053     76.49381    103.15092
  99.0      0.01010     76.47878    103.43986
  110.0     0.00909     76.46372    103.56107
  94.0      0.01064     76.44865    103.51795
  114.0     0.00877     76.43359    103.32219
  109.0     0.00917     76.41850    102.99238
  108.0     0.00926     76.40340    102.55232
  88.0      0.01136     76.38828    102.02868
  90.0      0.01111     76.37315    101.44901
  92.0      0.01087     76.35802    100.83986
  86.0      0.01163     76.34286    100.22553
  116.0     0.00862     76.32769    99.62733
  102.0     0.00980     76.31250    99.06300
  108.0     0.00926     76.29731    98.54704
  102.0     0.00980     76.28209    98.09062
  99.0     .            .           .
_pd_meas_number_of_points              12000
_pd_proc_number_of_points              12000

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
   0   1   0 o  281.609    255.916    180.00   8.23464  13.03 
   0   1   1 o  201.131    186.424     0.00    5.26109   8.44 
   1   1   0 o  175.200    54.510     180.00   4.75427   2.64 
   0   2   0 o  789.180    310.668    180.00   4.11732   9.02 
   1   1   1 o  479.394    310.546     0.00    3.90366  10.31 
   0   2   1 o  230.752    257.655     0.00    3.52738   4.00 
   0   0   2 o  14628.174  15639.379  180.00   3.41943  45.02 
   0   1   2 o  277.335    378.116    180.00   3.15798   4.72 
   1   2   0 o  2078.941   2368.623   180.00   3.11240  13.75 
   2   1   0 o  20.018     24.426     180.00   3.11240   0.21 
   1   2   1 o  8731.260   9007.286   180.00   2.83283  95.28 
   2   1   1 o  3945.287   4070.618   180.00   2.83283  43.26 
   1   1   2 o  7266.549   7378.154    0.00    2.77599  83.62 
   0   3   0 o  20227.168  20121.822   0.00    2.74488  100.00
   0   2   2 o  3074.037   2895.590   180.00   2.63054  29.83 
   0   3   1 o  1055.344   670.692     0.00    2.54736   8.72 
   2   2   0 o  590.965    198.723     0.00    2.37714   2.09 
   1   2   2 o  692.133    653.406    180.00   2.30171   4.70 
   2   1   2 o  654.479    617.615     0.00    2.30171   4.47 
   1   3   0 o  1273.256   1171.357   180.00   2.28388   4.08 
   3   1   0 o  9277.564   8543.511    0.00    2.28388  29.37 
   2   2   1 o  228.031    173.441    180.00   2.24536   1.49 
   0   1   3 o  83.160     62.730      0.00    2.19699   0.55 
   1   3   1 o  325.887    287.589    180.00   2.16627   1.80 
   3   1   1 o  1423.477   1242.682    0.00    2.16627   8.48 
   0   3   2 o  762.627    561.955     0.00    2.14054   4.40 
   0   4   0 o  935.452    654.936     0.00    2.05866   2.46 
   1   1   3 o  1879.950   1408.979    0.00    2.05554  10.77 
   0   2   3 o  1130.940   899.616     0.00    1.99434   5.95 
   0   4   1 o  116.937    93.071      0.00    1.97128   0.59 
   2   2   2 o  9948.409   9621.172    0.00    1.95183  48.46 
   1   3   2 o  1762.453   1713.687   180.00   1.89921   7.93 
   3   1   2 o  1855.765   1804.149   180.00   1.89921   8.40 
   2   3   0 o  25.249     23.271      0.00    1.88916   0.07 
   3   2   0 o  2918.694   2737.579   180.00   1.88916   6.16 
   2   1   3 o  3222.547   3170.713    0.00    1.83909  14.51 
   1   2   3 o  7020.082   6907.817    0.00    1.83909  31.42 
   2   3   1 o  2660.793   2766.978    0.00    1.82096  10.64 
   3   2   1 o  2876.426   2991.792    0.00    1.82096  11.56 
   1   4   0 o  5778.056   5359.750    0.00    1.79695  10.94 
   4   1   0 o  4679.113   4333.591    0.00    1.79695   9.04 
   0   4   2 o  3621.722   3599.727   180.00   1.76369  14.04 
   0   3   3 o  458.334    515.578    180.00   1.75370   1.77 
   4   1   1 o  14.399     38.097      0.00    1.73795   0.06 
   1   4   1 o  30.873     74.671      0.00    1.73795   0.11 
   0   0   4 o  30652.191  33269.539   0.00    1.70972  20.48 
   0   1   4 o  467.081    546.548    180.00   1.67401   1.75 
   2   3   2 o  2025.817   2578.271   180.00   1.65358   6.69 
   3   2   2 o   2.197      2.770     180.00   1.65358   0.01 
   0   5   0 o  29.744     54.845      0.00    1.64693   0.07 
   2   2   3 o  12.204     54.712     180.00   1.64533   0.03 
   3   1   3 o  685.676    841.346    180.00   1.61344   2.28 
   1   3   3 o  984.524    1200.030   180.00   1.61344   3.16 
   1   1   4 o  24.419     38.339      0.00    1.60885   0.08 
   0   5   1 o  678.112    910.274     0.00    1.60115   1.94 
   1   4   2 o  427.409    401.785     0.00    1.59068   1.36 
   4   1   2 o  60.233     56.393      0.00    1.59068   0.20 
   3   3   0 o  914.304    1084.423    0.00    1.58476   1.34 
   0   2   4 o  28.184     81.951     180.00   1.57899   0.15 
   4   2   0 o  2863.843   3733.450   180.00   1.55620   3.98 
   2   4   0 o   8.370     16.152     180.00   1.55620   0.04 
   3   3   1 o  1176.787   1423.687    0.00    1.54385   3.26 
   0   4   3 o   3.452      4.719     180.00   1.52785   0.02 
   2   4   1 o  468.624    475.597    180.00   1.51741   1.20 
   4   2   1 o  1010.888   1026.540   180.00   1.51741   2.69 
   1   2   4 o  710.933    735.361    180.00   1.49851   2.16 
   2   1   4 o  1465.999   1513.142   180.00   1.49851   4.16 
   0   5   2 o  3793.205   3646.391   180.00   1.48379   9.66 
   5   1   0 o   9.573      9.381      0.00    1.47899   0.02 
   1   5   0 o  1265.454   1248.843   180.00   1.47899   1.58 
   2   3   3 o  2602.714   2740.137   180.00   1.45459   6.54 
   3   2   3 o  168.740    179.304    180.00   1.45459   0.50 
   0   3   4 o  3785.676   3665.795    0.00    1.45122  10.18 
   1   5   1 o  4011.898   3971.915   180.00   1.44557   9.44 
   5   1   1 o  525.833    520.433    180.00   1.44557   1.27 
   3   3   2 o  883.271    977.357     0.00    1.43784   2.22 
   2   4   2 o  658.123    792.180     0.00    1.41641   1.47 
   4   2   2 o  301.080    365.137     0.00    1.41641   0.70 
   1   4   3 o  87.236     168.955    180.00   1.41122   0.21 
   4   1   3 o  201.202    393.215    180.00   1.41122   0.48 
   2   2   4 o   2.805     17.482     180.00   1.38800   0.01 
   0   6   0 o  237.794    585.724     0.00    1.37244   0.27 
   3   1   4 o  36.966     99.344      0.00    1.36869   0.07 
   1   3   4 o  51.064     175.997    180.00   1.36869   0.14 
   1   5   2 o  790.373    1098.772    0.00    1.35745   1.65 
   5   1   2 o  277.942    386.548    180.00   1.35745   0.58 
   3   4   0 o  136.687    229.222    180.00   1.35377   0.14 
   4   3   0 o  243.936    413.066     0.00    1.35377   0.25 
   0   1   5 o  -2.713     55.261      0.00    1.34929   0.00 
   0   6   1 o   0.162      0.309     180.00   1.34561   0.00 
   0   5   3 o  15.274     137.147     0.00    1.33498   0.04 
   3   4   1 o  2120.059   2188.753    0.00    1.32800   4.08 
   4   3   1 o  146.694    151.388    180.00   1.32800   0.28 
   2   5   0 o  3810.662   4446.324    0.00    1.31860   3.61 
   5   2   0 o  1388.302   1617.292    0.00    1.31860   1.30 
   0   4   4 o  78.605     92.998      0.00    1.31527   0.18 
   1   1   5 o  201.592    261.288     0.00    1.31446   0.44 
   3   3   3 o  96.141     48.928     180.00   1.30122   0.21 
   0   2   5 o  284.584    222.311     0.00    1.29802   0.58 
   2   5   1 o  871.855    879.612    180.00   1.29475   1.62 
   5   2   1 o  238.942    241.155    180.00   1.29475   0.46 
   4   2   3 o  2358.053   2319.214    0.00    1.28527   4.44 
   2   4   3 o  360.334    354.464     0.00    1.28527   0.67 
   0   6   2 o  892.919    767.649     0.00    1.27368   1.70 
   2   3   4 o  25.971     23.224      0.00    1.26766   0.06 
   3   2   4 o  1176.884   1068.654   180.00   1.26766   2.27 
   3   4   2 o  37.236     32.854     180.00   1.25871   0.09 
   4   3   2 o  2764.869   2516.571   180.00   1.25871   4.82 
   1   6   0 o  1496.531   1163.434   180.00   1.25577   1.26 
   6   1   0 o  741.769    572.025    180.00   1.25577   0.64 
   1   2   5 o  2587.483   2062.091   180.00   1.25219   5.06 
   2   1   5 o  1186.735   944.749    180.00   1.25219   2.33 
   5   1   3 o  54.497     47.534      0.00    1.24073   0.12 
   1   5   3 o  3076.477   2771.797    0.00    1.24073   5.45 
   1   4   4 o  1591.678   1440.666    0.00    1.23864   2.89 
   4   1   4 o  2175.485   1966.739    0.00    1.23864   4.00 
   6   1   1 o  404.167    383.194    180.00   1.23512   0.66 
   1   6   1 o  165.916    156.812    180.00   1.23512   0.29 
   2   5   2 o  711.759    594.547     0.00    1.23029   1.23 
   5   2   2 o  5328.167   4478.421    0.00    1.23029   8.93 
   0   3   5 o  223.184    107.773     0.00    1.22420   0.40 
   4   4   0 o  6256.569   3223.261    0.00    1.18857   4.81 
   0   5   4 o  336.509    148.465     0.00    1.18613   0.55 
   2   2   5 o  346.520    132.323    180.00   1.18553   0.58 
   1   6   2 o   0.019      0.011     180.00   1.17879   0.00 
   6   1   2 o  908.537    553.189     0.00    1.17879   1.37 
   3   5   0 o  116.716    74.400      0.00    1.17638   0.09 
   5   3   0 o  1323.474   847.329     0.00    1.17638   0.99 
   0   7   0 o   1.006      0.434      0.00    1.17638   0.00 
   0   6   3 o  175.417    117.346    180.00   1.17579   0.28 
   1   3   5 o  270.721    203.036    180.00   1.17343   0.43 
   3   1   5 o  540.150    396.403     0.00    1.17343   0.92 
   4   4   1 o  1252.952   924.077    180.00   1.17101   1.84 
   3   4   3 o  3688.594   2797.838   180.00   1.16399   5.64 
   4   3   3 o   0.371      0.215      0.00    1.16399   0.00 
   3   3   4 o  693.836    479.783     0.00    1.16226   1.10 
   3   5   1 o  147.672    69.045     180.00   1.15935   0.21 
   5   3   1 o  58.834     27.882      0.00    1.15935   0.08 
   0   7   1 o   0.288      0.096     180.00   1.15935   0.00 
   2   4   4 o  1741.833   1304.427   180.00   1.15085   2.76 
   4   2   4 o  2617.296   1959.621   180.00   1.15085   4.15 
   2   6   0 o  49.914     31.176     180.00   1.14194   0.04 
   6   2   0 o  257.895    155.693    180.00   1.14194   0.20 
   2   5   3 o  1285.898   859.465     0.00    1.14141   1.93 
   5   2   3 o  256.460    168.218     0.00    1.14141   0.40 
   0   0   6 o  11014.334  7263.114   180.00   1.13981   3.04 
   0   4   5 o  125.212    73.197      0.00    1.13925   0.20 
   0   1   6 o  494.648    153.627    180.00   1.12905   0.82 
   2   6   1 o  192.159    75.151      0.00    1.12635   0.26 
   6   2   1 o  23.926      9.514     180.00   1.12635   0.03 
   4   4   2 o  378.825    200.874    180.00   1.12268   0.53 
   5   1   4 o  102.864    83.139     180.00   1.11855   0.17 
   1   5   4 o  2497.090   2061.011   180.00   1.11855   3.81 
   3   5   2 o  1617.481   1446.138   180.00   1.11239   2.31 
   5   3   2 o  2395.339   2139.018   180.00   1.11239   3.46 
   0   7   2 o  1263.190   1129.196   180.00   1.11239   1.81 
   1   1   6 o  3498.403   2859.004    0.00    1.10840   5.74 
   3   2   5 o  1647.769   1330.248    0.00    1.10788   2.57 
   2   3   5 o  790.067    636.333     0.00    1.10788   1.24 
   1   6   3 o  48.800     28.126     180.00   1.09992   0.07 
   6   1   3 o  602.374    359.287     0.00    1.09992   0.84 
   0   2   6 o  298.032    147.338    180.00   1.09849   0.47 
   1   7   0 o  1011.276   684.034     0.00    1.09071   0.70 
   7   1   0 o  4576.254   3102.408    0.00    1.09071   3.16 
   1   4   5 o  26.967     12.719      0.00    1.08836   0.04 
   4   1   5 o   6.690      2.906      0.00    1.08836   0.01 
   2   6   2 o  1341.419   756.149    180.00   1.08314   1.81 
   6   2   2 o  107.612    60.011      0.00    1.08314   0.15 
   7   1   1 o  213.858    35.730      0.00    1.07709   0.28 
   1   7   1 o  169.883    25.373     180.00   1.07709   0.22 
   1   2   6 o   7.584      3.085      0.00    1.07030   0.01 
   2   1   6 o  292.561    129.621    180.00   1.07030   0.44 
   0   6   4 o  732.054    325.716     0.00    1.07027   1.02 
   3   4   4 o  708.885    379.417    180.00   1.06134   0.99 
   4   3   4 o  271.811    147.581     0.00    1.06134   0.37 
   5   4   0 o  45.396     39.035     180.00   1.05434   0.03 
   4   5   0 o  95.723     83.089      0.00    1.05434   0.06 
   4   4   3 o   8.685      6.486      0.00    1.05392   0.01 
   0   3   6 o  28.593     22.434     180.00   1.05266   0.04 
   0   5   5 o  673.762    563.211     0.00    1.05222   0.96 
   3   5   3 o  174.583    185.157     0.00    1.04539   0.24 
   5   3   3 o  43.392     45.995     180.00   1.04539   0.06 
   0   7   3 o  338.981    359.596    180.00   1.04539   0.47 
   5   2   4 o   0.101      0.067     180.00   1.04414   0.00 
   2   5   4 o  825.890    799.253     0.00    1.04414   1.18 
   4   5   1 o  369.349    339.753    180.00   1.04203   0.50 
   5   4   1 o  596.900    550.290     0.00    1.04203   0.79 
   7   1   2 o  212.842    183.660    180.00   1.03912   0.29 
   1   7   2 o  1087.521   936.820     0.00    1.03912   1.47 
   3   6   0 o   2.956      2.131     180.00   1.03747   0.00 
   6   3   0 o  65.791     54.428     180.00   1.03747   0.04 
   3   3   5 o  799.977    694.083     0.00    1.03545   1.17 
   0   8   0 o  1806.979   1780.222    0.00    1.02933   1.21 
   2   2   6 o  1749.629   1805.434    0.00    1.02777   2.72 
   2   4   5 o  127.923    134.379    180.00   1.02736   0.19 
   4   2   5 o  254.554    268.218    180.00   1.02736   0.39 
   3   6   1 o  1395.615   1647.390    0.00    1.02573   1.91 
   6   3   1 o  362.384    428.213     0.00    1.02573   0.50 
   6   2   3 o  11.050     15.639      0.00    1.02100   0.02 
   2   6   3 o  93.358     131.031     0.00    1.02100   0.12 
   1   3   6 o   4.550      8.344     180.00   1.01986   0.02 
   3   1   6 o  1311.304   1768.865   180.00   1.01986   2.00 
   0   8   1 o   7.110      8.892     180.00   1.01787   0.01 
   6   1   4 o  1064.639   1277.855   180.00   1.01210   1.55 
   1   6   4 o  535.057    643.718    180.00   1.01210   0.79 
   4   5   2 o  43.579     50.584     180.00   1.00753   0.07 
   5   4   2 o  103.677    119.146    180.00   1.00753   0.15 
   7   2   0 o  291.924    335.049    180.00   1.00602   0.20 
   2   7   0 o  268.771    309.270    180.00   1.00602   0.19 
   5   1   5 o  235.266    236.116    180.00   1.00418   0.36 
   1   5   5 o  1502.190   1507.482   180.00   1.00418   2.23 
   0   4   6 o  552.378    615.076    180.00   0.99717   0.90 
   2   7   1 o  164.182    273.050     0.00    0.99531   0.25 
   7   2   1 o  19.696     33.679      0.00    0.99531   0.03 
   6   3   2 o  1304.597   1456.935    0.00    0.99278   1.84 
   3   6   2 o  1440.315   1607.073    0.00    0.99278   2.02 
   0   8   2 o  1655.084   2284.747   180.00   0.98564   2.38 
   1   7   3 o  -0.100      0.260      0.00    0.98389   0.00 
   7   1   3 o  239.091    408.387    180.00   0.98389   0.33 
   2   3   6 o  256.784    395.929    180.00   0.97594   0.41 
   3   2   6 o  26.056     38.894      0.00    0.97594   0.04 
   4   4   4 o  1234.412   1926.765    0.00    0.97592   1.93 
   0   1   7 o  -0.363      1.838     180.00   0.97018   0.00 
   5   3   4 o  41.472     238.168     0.00    0.96913   0.08 
   3   5   4 o   7.765     36.277      0.00    0.96913   0.01 
   0   7   4 o   0.646      2.249      0.00    0.96913   0.00 
   0   6   5 o   1.038      2.168     180.00   0.96881   0.00 
   2   7   2 o   5.803     21.481      0.00    0.96512   0.01 
   7   2   2 o  13.043     34.271     180.00   0.96512   0.02 
   1   8   0 o  163.947    391.847     0.00    0.96379   0.11 
   8   1   0 o  15.411     34.764     180.00   0.96379   0.01 
   4   1   6 o  73.998     149.517     0.00    0.96251   0.13 
   1   4   6 o  73.533     157.172     0.00    0.96251   0.14 
   4   3   5 o  32.469     81.502     180.00   0.96217   0.05 
   3   4   5 o  253.981    659.604     0.00    0.96217   0.42 
   1   1   7 o  -0.422      1.284      0.00    0.95698   0.00 
   4   5   3 o  114.773    200.068     0.00    0.95694   0.18 
   5   4   3 o  122.665    209.994    180.00   0.95694   0.18 
   1   8   1 o  84.119     135.468    180.00   0.95436   0.12 
   8   1   1 o  78.849     123.655    180.00   0.95436   0.10 
   5   5   0 o  483.614    1274.585    0.00    0.95085   0.37 
   0   2   7 o   2.298      5.220      0.00    0.95059   0.00 
   2   6   4 o   1.798      4.485     180.00   0.94960   0.01 
   6   2   4 o  374.435    553.436    180.00   0.94960   0.59 
   2   5   5 o  225.754    296.601    180.00   0.94930   0.36 
   5   2   5 o  68.187     91.021     180.00   0.94930   0.12 
   4   6   0 o  56.215     70.643      0.00    0.94458   0.04 
   6   4   0 o  186.236    236.483    180.00   0.94458   0.14 
   6   3   3 o   1.090      2.517      0.00    0.94428   0.01 
   3   6   3 o  444.590    563.070    180.00   0.94428   0.68 
   5   5   1 o  209.671    423.793    180.00   0.94180   0.32 
   0   8   3 o  41.535     61.483      0.00    0.93813   0.06 
   0   5   6 o  345.255    402.534    180.00   0.93724   0.59 
   6   4   1 o  103.095    130.108     0.00    0.93570   0.15 
   4   6   1 o   0.779      1.005      0.00    0.93570   0.00 
   2   1   7 o  334.399    514.128     0.00    0.93214   0.59 
   1   2   7 o  607.038    929.625     0.00    0.93214   1.06 
   1   8   2 o   5.640     12.598     180.00   0.92765   0.01 
   8   1   2 o  182.698    324.105    180.00   0.92765   0.29 
   3   7   0 o  212.194    382.705    180.00   0.92647   0.17 
   7   3   0 o  -0.669      0.003      0.00    0.92647   0.00 
   3   3   6 o  468.843    585.660     0.00    0.92533   0.79 
   1   6   5 o  84.854     108.979    180.00   0.92503   0.14 
   6   1   5 o  91.555     116.678    180.00   0.92503   0.14 
   0   3   7 o  31.991     53.726     180.00   0.92042   0.05 
   7   2   3 o  82.119     140.255    180.00   0.92038   0.13 
   2   7   3 o  52.666     98.732     180.00   0.92038   0.10 
   4   2   6 o  173.623    235.994     0.00    0.91954   0.29 
   2   4   6 o  37.905     50.654     180.00   0.91954   0.06 
   1   7   4 o  71.743     101.530     0.00    0.91953   0.13 
   7   1   4 o  1247.696   1710.613    0.00    0.91953   2.02 
   7   3   1 o  64.636     85.940      0.00    0.91808   0.11 
   3   7   1 o  99.970     133.315     0.00    0.91808   0.17 
   5   5   2 o  559.948    768.654     0.00    0.91610   0.88 
   0   9   0 o  346.828    419.544     0.00    0.91496   0.27 
   6   4   2 o  10.143     30.880     180.00   0.91048   0.01 
   4   6   2 o   5.071     25.535     180.00   0.91048   0.01 
   0   9   1 o  460.859    219.901     0.00    0.90688   0.67 
   2   2   7 o   1.053      4.180      0.00    0.90364   0.00 
   1   5   6 o  37.778     47.429      0.00    0.90281   0.07 
   5   1   6 o  135.568    168.673    180.00   0.90281   0.23 
   2   8   0 o  739.803    686.004     0.00    0.89847   0.58 
   8   2   0 o  390.102    362.947     0.00    0.89847   0.29 
   1   3   7 o  10.752     10.637     180.00   0.89825   0.02 
   3   1   7 o  200.560    198.523    180.00   0.89825   0.36 
   4   5   4 o  71.587     80.410     180.00   0.89742   0.12 
   5   4   4 o  93.311     104.707    180.00   0.89742   0.16 
   4   4   5 o  538.178    609.201    180.00   0.89716   0.87 
   3   7   2 o  46.566     20.349     180.00   0.89423   0.07 
   7   3   2 o  119.472    47.657     180.00   0.89423   0.18 
   0   7   5 o  52.516     21.490     180.00   0.89188   0.08 
   5   3   5 o  19.415      7.540      0.00    0.89188   0.03 
   3   5   5 o  34.618     13.063     180.00   0.89188   0.06 
   8   2   1 o  493.861    215.342     0.00    0.89082   0.74 
   2   8   1 o  184.192    81.695      0.00    0.89082   0.27 
   8   1   3 o   9.916      3.567     180.00   0.88771   0.02 
   1   8   3 o  251.014    93.487      0.00    0.88771   0.39 
   3   6   4 o  29.399     10.495     180.00   0.88695   0.05 
   6   3   4 o  35.909     12.943     180.00   0.88695   0.06 
   0   9   2 o  841.442    446.380     0.00    0.88387   1.34 
   0   4   7 o  35.689     21.740     180.00   0.88263   0.07 
   0   8   4 o  799.305    483.718     0.00    0.88185   1.32 
   5   5   3 o  628.889    305.388     0.00    0.87757   1.02 
   0   6   6 o  1025.443   533.219     0.00    0.87685   1.84 
   2   6   5 o  182.243    95.747      0.00    0.87659   0.31 
   6   2   5 o   4.455      2.351     180.00   0.87659   0.01 
   4   6   3 o  19.995      6.881     180.00   0.87263   0.03 
   6   4   3 o  112.112    35.534     180.00   0.87263   0.19 
   3   4   6 o  36.019     11.389     180.00   0.87192   0.07 
   4   3   6 o  1210.380   491.321    180.00   0.87192   2.16 
   2   8   2 o  204.548    146.172     0.00    0.86898   0.36 
   8   2   2 o  1458.291   1046.040    0.00    0.86898   2.51 
_reflns_number_total                   312
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              0.869
_reflns_d_resolution_low               8.235
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
