data_AJC447_NA2MNSN2_FINA_publ

_pd_block_id
  2019-07-22T13:32|AJC447_NA2MNSN2_FINA|Alex_Corkett|STADI-P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-07-22T13:32
_audit_author_name                     "Alex Corkett"
_audit_update_record
; 2019-07-22T13:32  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                   yellow       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           32
_refine_ls_goodness_of_fit_all         1.16
_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     298

_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
    "Na2MnSn2NCN6"
_cell_length_a                         5.958574(25)
_cell_length_b                         5.958574
_cell_length_c                         9.65989(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           297.0210(30)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P -3 1 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z 
       3 y-x,-x,+z 
       4 +y,+x,+z 
       5 -x,y-x,+z 
       6 x-y,-y,+z 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
      -4 -y,-x,-z 
      -5 +x,x-y,-z 
      -6 y-x,+y,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Mn1        1.0     0.000000      0.000000      0.500000     Uiso  0.023100 Mn
   Na         1.0     0.333333      0.666667      0.500000     Uiso  0.012800 Na
   Sn1        1.0     0.333333      0.666667      0.000000     Uiso  0.023370 Sn
   N1         1.0     0.6933(7)     0.000000      0.3685(4)    Uiso  0.017800 N
   N2         1.0     0.5963(7)     0.000000      0.1218(4)    Uiso  0.017800 N
   C1         1.0     0.6513(10)    0.000000      0.2527(5)    Uiso  0.017800 C

 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C6 Mn N12 Na2 Sn2"
_chemical_formula_weight               578.45
_cell_formula_units_Z                  1

# 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
  Mn1       Na            3.440190(10)  .      1_445  N
  Mn1       Na            3.440180(10)  .      1_545  N
  Mn1       Na            3.440190(10)  .      1_555  N
  Mn1       Na            3.440190(10)  .      4_445  N
  Mn1       Na            3.440180(10)  .      4_455  N
  Mn1       Na            3.440190(10)  .      4_555  N
  Mn1       N1                2.226(4)  .      1_455  N
  Mn1       N1                2.226(4)  .      2_545  N
  Mn1       N1                2.226(4)  .      3_665  N
  Mn1       N1                2.226(4)  .     -1_656  N
  Mn1       N1                2.226(4)  .     -2_566  N
  Mn1       N1                2.226(4)  .     -3_446  N
  Na        Mn1           3.440190(10)  .      1_555  N
  Na        Mn1           3.440180(10)  .      1_565  N
  Na        Mn1           3.440190(10)  .      1_665  N
  Na        Na            3.440180(10)  .      4_455  N
  Na        Na            3.440190(10)  .      4_555  N
  Na        Na            3.440180(10)  .      4_565  N
  Na        N1              2.4285(26)  .      1_565  N
  Na        N1              2.4285(26)  .      2_555  N
  Na        N1              2.4286(26)  .      3_665  N
  Na        N1              2.4285(26)  .     -1_666  N
  Na        N1              2.4285(26)  .     -2_566  N
  Na        N1              2.4286(26)  .     -3_556  N
  Na        C1                3.078(4)  .      1_565  N
  Na        C1                3.078(4)  .      2_555  N
  Na        C1                3.079(4)  .      3_665  N
  Na        C1                3.078(4)  .     -1_666  N
  Na        C1                3.078(4)  .     -2_566  N
  Na        C1                3.079(4)  .     -3_556  N
  Sn1       Sn1           3.440180(10)  .      4_455  N
  Sn1       Sn1           3.440190(10)  .      4_555  N
  Sn1       Sn1           3.440180(10)  .      4_565  N
  Sn1       N2              2.1614(22)  .      1_565  N
  Sn1       N2              2.1614(22)  .      2_555  N
  Sn1       N2              2.1614(22)  .      3_665  N
  Sn1       N2              2.1614(22)  .     -1_665  N
  Sn1       N2              2.1614(22)  .     -2_565  N
  Sn1       N2              2.1614(22)  .     -3_555  N
  N1        Mn1               2.226(4)  .      1_655  N
  N1        Na              2.4285(26)  .      1_545  N
  N1        Na              2.4285(26)  .      4_555  N
  N1        C1                1.146(6)  .      1_555  N
  N2        Sn1             2.1614(22)  .      1_545  N
  N2        Sn1             2.1614(22)  .      4_555  N
  N2        C1                1.307(6)  .      1_555  N
  C1        Na                3.078(4)  .      1_545  N
  C1        Na                3.078(4)  .      4_555  N
  C1        N1                1.146(6)  .      1_555  N
  C1        N2                1.307(6)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Na        Na        Na                119.9999      4_455  .      4_555  N
  Na        Na        Na                120.0002      4_455  .      4_565  N
  Na        Na        N1               139.89(9)      4_455  .      1_565  N
  Na        Na        N1                44.90(6)      4_455  .      2_555  N
  Na        Na        N1                86.76(8)      4_455  .      3_665  N
  Na        Na        N1                86.76(8)      4_455  .     -1_666  N
  Na        Na        N1                44.90(6)      4_455  .     -2_566  N
  Na        Na        N1               139.89(9)      4_455  .     -3_556  N
  Na        Na        Na                119.9999      4_555  .      4_565  N
  Na        Na        N1                86.76(8)      4_555  .      1_565  N
  Na        Na        N1               139.89(9)      4_555  .      2_555  N
  Na        Na        N1                44.90(6)      4_555  .      3_665  N
  Na        Na        N1               139.89(9)      4_555  .     -1_666  N
  Na        Na        N1                86.76(8)      4_555  .     -2_566  N
  Na        Na        N1                44.90(6)      4_555  .     -3_556  N
  Na        Na        N1                44.90(6)      4_565  .      1_565  N
  Na        Na        N1                86.76(8)      4_565  .      2_555  N
  Na        Na        N1               139.89(9)      4_565  .      3_665  N
  Na        Na        N1                44.90(6)      4_565  .     -1_666  N
  Na        Na        N1               139.89(9)      4_565  .     -2_566  N
  Na        Na        N1                86.76(8)      4_565  .     -3_556  N
  N1        Na        N1               95.15(10)      1_565  .      2_555  N
  N1        Na        N1               95.15(10)      1_565  .      3_665  N
  N1        Na        N1               89.81(12)      1_565  .     -1_666  N
  N1        Na        N1              173.52(15)      1_565  .     -2_566  N
  N1        Na        N1               80.22(18)      1_565  .     -3_556  N
  N1        Na        N1               95.15(10)      2_555  .      3_665  N
  N1        Na        N1               80.22(18)      2_555  .     -1_666  N
  N1        Na        N1               89.81(12)      2_555  .     -2_566  N
  N1        Na        N1              173.52(15)      2_555  .     -3_556  N
  N1        Na        N1              173.52(15)      3_665  .     -1_666  N
  N1        Na        N1               80.22(18)      3_665  .     -2_566  N
  N1        Na        N1               89.81(12)      3_665  .     -3_556  N
  N1        Na        N1               95.15(10)     -1_666  .     -2_566  N
  N1        Na        N1               95.15(10)     -1_666  .     -3_556  N
  N1        Na        N1               95.15(10)     -2_566  .     -3_556  N
  N2        Sn1       N2               93.19(11)      1_565  .      2_555  N
  N2        Sn1       N2               93.19(11)      1_565  .      3_665  N
  N2        Sn1       N2               74.53(15)      1_565  .     -1_665  N
  N2        Sn1       N2              160.65(20)      1_565  .     -2_565  N
  N2        Sn1       N2              102.23(21)      1_565  .     -3_555  N
  N2        Sn1       N2               93.19(11)      2_555  .      3_665  N
  N2        Sn1       N2              102.23(21)      2_555  .     -1_665  N
  N2        Sn1       N2               74.53(15)      2_555  .     -2_565  N
  N2        Sn1       N2              160.65(20)      2_555  .     -3_555  N
  N2        Sn1       N2              160.65(20)      3_665  .     -1_665  N
  N2        Sn1       N2              102.23(21)      3_665  .     -2_565  N
  N2        Sn1       N2               74.53(15)      3_665  .     -3_555  N
  N2        Sn1       N2               93.19(11)     -1_665  .     -2_565  N
  N2        Sn1       N2               93.19(11)     -1_665  .     -3_555  N
  N2        Sn1       N2               93.19(11)     -2_565  .     -3_555  N
  Na        N1        Na               90.19(12)      1_545  .      4_555  N
  Na        N1        C1              114.01(25)      1_545  .      1_555  N
  Na        N1        C1              114.01(25)      4_555  .      1_555  N
  Sn1       N2        Sn1             105.47(15)      1_545  .      4_555  N
  Sn1       N2        C1               126.40(9)      1_545  .      1_555  N
  Sn1       N2        C1               126.40(9)      4_555  .      1_555  N
  N1        C1        N2                178.1(6)      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

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

_diffrn_ambient_temperature       298
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               CuK\a1
_diffrn_measurement_device_type   'STOE STADI-P powder diffractometer'
_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
  Mn         1.0    0.000    0.000
 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 
  International_Tables_Vol_C
  Na         2.0    0.000    0.000
 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 
  International_Tables_Vol_C
  Sn         2.0    0.000    0.000
 19.1889 5.83030 19.1005 0.50310 4.45850 26.8909 2.46630 83.9571 4.78210 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C          6.0    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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.7
_diffrn_radiation_wavelength           1.5406
_diffrn_radiation_type                 CuK\a1
_pd_proc_ls_prof_R_factor              0.0411
_pd_proc_ls_prof_wR_factor             0.0533
_pd_proc_ls_prof_wR_expected           0.0459
_refine_ls_R_Fsqd_factor               0.05966

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    374.958     2:   -232.158     3:    63.6138     4:   -52.9491    
      5:   -10.6841     6:   -20.4432     7:   -4.86871     8:   -15.5098    
      9:   -6.75981    10:    3.24917    11:   -9.98461    12:    3.93183    
;

_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)   =   55.544 #2(GV)   =   31.114 #3(GW)   =    2.538
 #4(LX)   =    4.009 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   1.9418 #8(shft) =   0.0000 #9(GP)   =    1.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.019 #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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00500
_pd_proc_info_datetime                 2019-07-22T13:32:18
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              6.0
_pd_meas_2theta_range_max              85.0
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.97833
_pd_proc_2theta_range_max              84.97833
_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
  658.0     0.001520    720.15369   720.15277
  668.0     0.001497    720.22339   720.22247
  714.0     0.001401    720.28967   720.28882
  699.0     0.001431    720.35266   720.35181
  741.0     0.001350    720.41223   720.41144
  699.0     0.001431    720.46851   720.46771
  720.0     0.001389    720.52142   720.52069
  725.0     0.001379    720.57104   720.57037
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  190.0     0.00526     208.63271   211.58064
  221.0     0.00452     208.36472   211.21152
  183.0     0.00546     208.09555   210.84628
  223.0     0.00448     207.82544   210.48480
  181.0     0.00552     207.55389   210.12634
  209.0     0.00478     207.28117   209.77083
  204.0     0.00490     207.00746   209.41823
  222.0     0.00450     206.73236   209.06789
  226.0     0.00442     206.45607   208.71976
  190.0     0.00526     206.17856   208.37367
  211.0     0.00474     205.90004   208.02960
  227.0     0.00441     205.62010   207.68697
  210.0     0.00476     205.33896   207.34586
  194.0     0.00515     205.05682   207.00629
  191.0     0.00524     204.77322   206.66766
  200.0     0.00500     204.48840   206.33008
  222.0     0.00450     204.20236   205.99342
  209.0     0.00478     203.91531   205.65781
  210.0     0.00476     203.62680   205.32268
  214.0     0.00467     203.33705   204.98811
  210.0     0.00476     203.04604   204.65405
  190.0     0.00526     202.75401   204.32062
  209.0     0.00478     202.46051   203.98727
  196.0     0.00510     202.16574   203.65414
  207.0     0.00483     201.86993   203.32140
  190.0     0.00526     201.57265   202.98853
  190.0     0.00526     201.27411   202.65569
  182.0     0.00549     200.97429   202.32277
  183.0     0.00546     200.67342   201.99001
  207.0     0.00483     200.37102   201.65681
  181.0     0.00552     200.06738   201.32343
  192.0     0.00521     199.76266   200.98997
  221.0     0.00452     199.45642   200.65598
  240.0     0.00417     199.14888   200.23038
  203.0     0.00493     198.84004   199.89757
  185.0     0.00541     198.53015   199.56445
  169.0     0.00592     198.21872   198.44951
  188.0     0.00532     197.90596   198.13167
  173.0     0.00578     197.59213   197.81291
  193.0     0.00518     197.27676   197.27600
  200.0     0.00500     196.96005   196.95929
  183.0     0.00546     196.64200   196.64124
  196.0     0.00510     196.32289   196.32213
  180.0     0.00556     196.00220   196.00143
  208.0     0.00481     195.68016   195.67938
  193.0     0.00518     195.35678   195.35600
  189.0     0.00529     195.03230   195.03152
  194.0     0.00515     194.70624   194.70544
  166.0     0.00602     194.37881   194.37804
  192.0     0.00521     194.05029   194.04951
  169.0     0.00592     193.72014   193.71935
  187.0     0.00535     193.38861   193.38783
  214.0     0.00467     193.05574   193.05495
  196.0     0.00510     192.72177   192.72096
  211.0     0.00474     192.38614   192.38533
  183.0     0.00546     192.04912   192.04832
  184.0     0.00543     191.71100   191.71019
  198.0     0.00505     191.37120   191.37039
  171.0     0.00585     191.03001   191.02922
  195.0     0.00513     190.68744   190.68663
  192.0     0.00521     190.34372   190.34291
  183.0     0.00546     189.99834   189.99754
  198.0     0.00505     189.65157   189.65076
  186.0     0.00538     189.30360   189.30280
  189.0     0.00529     188.95398   188.95317
  164.0     0.00610     188.60294   188.60213
  169.0     0.00592     188.25047   188.24966
  185.0     0.00541     187.89684   187.89603
  179.0     0.00559     187.54149   187.54068
  195.0     0.00513     187.18472   187.18390
  194.0     0.00515     186.82651   186.82568
  172.0     0.00581     186.46710   186.46629
  171.0     0.00585     186.10599   186.10518
  189.0     0.00529     185.74341   185.74260
  196.0     0.00510     185.37968   185.37888
  176.0     0.00568     185.01418   185.01337
  171.0     0.00585     184.64723   184.86983
  181.0     0.00552     184.27879   184.50632
  179.0     0.00559     183.90915   184.31462
  164.0     0.00610     183.53780   183.95235
  154.0     0.00649     183.16492   183.58887
  154.0     0.00649     182.79082   183.22447
  176.0     0.00568     182.41498   182.85867
  171.0     0.00585     182.03766   182.49171
  169.0     0.00592     181.65878   182.12364
  178.0     0.00562     181.27872   181.75468
  174.0     0.00575     180.89685   181.38437
  169.0     0.00592     180.51347   181.01294
  170.0     0.00588     180.12888   180.64078
  158.0     0.00633     179.74245   180.26718
  187.0     0.00535     179.35451   179.89261
  188.0     0.00532     178.96504   179.51698
  164.0     0.00610     178.57434   179.14069
  158.0     0.00633     178.18179   178.76312
  185.0     0.00541     177.78769   178.38455
  180.0     0.00556     177.39204   178.00511
  169.0     0.00592     176.99518   177.62506
  164.0     0.00610     176.59642   177.24387
  207.0     0.00483     176.19611   176.86180
  172.0     0.00581     175.79454   176.47931
  170.0     0.00588     175.39108   176.09572
  181.0     0.00552     174.98610   175.71149
  170.0     0.00588     174.57950   175.32654
  179.0     0.00559     174.17162   174.94130
  179.0     0.00559     173.76186   174.55519
  179.0     0.00559     173.35049   174.16858
  181.0     0.00552     172.93788   173.78186
  176.0     0.00568     172.52333   173.39447
  154.0     0.00649     172.10716   173.00677
  158.0     0.00633     171.68941   172.61885
  191.0     0.00524     171.27036   172.23116
  180.0     0.00556     170.84938   171.84309
  170.0     0.00588     170.42676   171.45512
  166.0     0.00602     170.00282   171.06763
  169.0     0.00592     169.57697   170.68022
  181.0     0.00552     169.14948   170.29320
  177.0     0.00565     168.72032   169.90680
  147.0     0.00680     168.28984   169.52155
  175.0     0.00571     167.85741   169.13693
  155.0     0.00645     167.42336   168.75359
  158.0     0.00633     166.98759   168.37177
  151.0     0.00662     166.55051   167.99208
  186.0     0.00538     166.11142   167.61432
  168.0     0.00595     165.67070   167.23936
  142.0     0.00704     165.22861   166.86810
  154.0     0.00649     164.78450   166.50069
  135.0     0.00741     164.33871   166.13849
  158.0     0.00633     163.89124   165.78281
  157.0     0.00637     163.44243   165.43568
  167.0     0.00599     162.99155   165.09865
  174.0     0.00575     162.53899   164.77483
  141.0     0.00709     162.08507   164.46820
  161.0     0.00621     161.62909   164.18260
  154.0     0.00649     161.17139   163.92419
  164.0     0.00610     160.71194   163.70015
  151.0     0.00662     160.25113   163.51974
  173.0     0.00578     159.78828   163.39320
  153.0     0.00654     159.32367   163.33392
  158.0     0.00633     158.85767   163.35780
  173.0     0.00578     158.38957   163.48247
  167.0     0.00599     157.91971   163.72913
  162.0     0.00617     157.44817   164.12173
  159.0     0.00629     156.97516   164.68690
  183.0     0.00546     156.50005   165.45268
  178.0     0.00562     156.02315   166.44991
  175.0     0.00571     155.54448   167.71005
  183.0     0.00546     155.06444   169.26497
  168.0     0.00595     154.58224   171.14400
  181.0     0.00552     154.09824   173.37486
  179.0     0.00559     153.61284   175.98079
  166.0     0.00602     153.12526   178.97757
  156.0     0.00641     152.63588   182.37379
  194.0     0.00515     152.14470   186.16765
  173.0     0.00578     151.65207   190.34587
  186.0     0.00538     151.15729   194.88066
  182.0     0.00549     150.66066   199.73062
  199.0     0.00503     150.16260   204.83891
  197.0     0.00508     149.66231   210.13152
  205.0     0.00488     149.16020   215.51945
  216.0     0.00463     148.65628   220.89763
  208.0     0.00481     148.15088   226.14658
  234.0     0.00427     147.64323   231.13264
  220.0     0.00455     147.13376   235.71332
  213.0     0.00469     146.62283   239.74066
  184.0     0.00543     146.10965   243.06665
  204.0     0.00490     145.59457   245.55479
  197.0     0.00508     145.07764   247.08914
  181.0     0.00552     144.55923   247.58609
  194.0     0.00515     144.03856   247.00174
  193.0     0.00518     143.51598   245.33942
  203.0     0.00493     142.99149   242.64754
  168.0     0.00595     142.46553   239.01498
  202.0     0.00495     141.93730   234.55981
  182.0     0.00549     141.40715   229.42087
  198.0     0.00505     140.87547   223.74605
  193.0     0.00518     140.34148   217.68246
  167.0     0.00599     139.80560   211.37233
  174.0     0.00575     139.26779   204.94701
  165.0     0.00606     138.72841   198.52501
  153.0     0.00654     138.18674   192.20886
  163.0     0.00613     137.64313   186.08650
  161.0     0.00621     137.09798   180.22966
  147.0     0.00680     136.55046   174.69293
  163.0     0.00613     136.00099   169.51662
  120.0     0.00833     135.44955   164.72620
  143.0     0.00699     134.89661   160.33434
  146.0     0.00685     134.34125   156.34068
  141.0     0.00709     133.78392   152.85278
  160.0     0.00625     133.22504   149.62347
  140.0     0.00714     132.66377   146.74245
  137.0     0.00730     132.10051   144.18233
  134.0     0.00746     131.53522   141.91278
  117.0     0.00855     130.96837   139.90273
  140.0     0.00714     130.39911   138.12001
  143.0     0.00699     129.82787   136.53470
  133.0     0.00752     129.25456   135.11830
  133.0     0.00752     128.67970   133.84523
  159.0     0.00629     128.10236   132.69113
  153.0     0.00654     127.52302   131.63576
  142.0     0.00704     126.94209   130.66165
  129.0     0.00775     126.35867   129.75258
  119.0     0.00840     125.77319   128.89621
  140.0     0.00714     125.18568   128.08189
  123.0     0.00813     124.59660   127.30139
  123.0     0.00813     124.00497   126.54673
  136.0     0.00735     123.41128   125.81274
  141.0     0.00709     122.81599   125.09544
  147.0     0.00680     122.21818   124.39043
  128.0     0.00781     121.61829   123.69537
  129.0     0.00775     121.01628   123.00814
  117.0     0.00855     120.41266   122.32758
  127.0     0.00787     119.80650   121.65154
  124.0     0.00806     119.19826   120.97942
  113.0     0.00885     118.58836   120.31094
  122.0     0.00820     117.97590   119.64455
  133.0     0.00752     117.36130   118.98021
  127.0     0.00787     116.74458   118.31757
  123.0     0.00813     116.12625   117.65681
  122.0     0.00820     115.50529   116.99667
  133.0     0.00752     114.88221   116.33744
  131.0     0.00763     114.25697   115.67891
  122.0     0.00820     113.63009   115.02144
  140.0     0.00714     113.00056   114.36389
  138.0     0.00725     112.36890   113.70667
  137.0     0.00730     111.73553   113.05013
  133.0     0.00752     111.09955   112.39328
  119.0     0.00840     110.46138   111.73647
  124.0     0.00806     109.82104   111.07967
  115.0     0.00870     109.17898   110.42336
  108.0     0.00926     108.53429   109.76656
  123.0     0.00813     107.88739   109.10970
  133.0     0.00752     107.23878   108.45332
  107.0     0.00935     106.58747   107.79654
  118.0     0.00847     105.93396   107.13989
  103.0     0.00971     105.27827   106.48357
  124.0     0.00806     104.62082   105.82819
  120.0     0.00833     103.96067   105.17308
  130.0     0.00769     103.29827   104.51907
  112.0     0.00893     102.63418   103.86720
  131.0     0.00763     101.96732   103.21705
  117.0     0.00855     101.29821   102.56997
  116.0     0.00862     100.62688   101.92705
  115.0     0.00870     99.95380    101.29013
  109.0     0.00917     99.27793    100.65987
  121.0     0.00826     98.59981    100.03896
  119.0     0.00840     97.91941    99.42998
  131.0     0.00763     97.23724    98.83658
  116.0     0.00862     96.55234    98.26159
  104.0     0.00962     95.86509    97.70984
  108.0     0.00926     95.17607    97.18704
  101.0     0.00990     94.48423    96.69804
  104.0     0.00962     93.79009    96.24995
  113.0     0.00885     93.09371    95.85008
  111.0     0.00901     92.39548    95.50657
  109.0    .            .           .
_pd_meas_number_of_points              7901
_pd_proc_number_of_points              7901

_reflns_number_total                   91
_reflns_limit_h_min                    0
_reflns_limit_h_max                    4
_reflns_limit_k_min                    0
_reflns_limit_k_max                    2
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    8
_reflns_d_resolution_high              1.150
_reflns_d_resolution_low               9.660
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
