data_SDPDRR3-TARTRATE2_publ

_pd_block_id
  2008-04-17T15:46|SDPDRR3-TARTRATE2|sdpsrr3-xx|xpert

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2008-04-17T15:46
_audit_author_name                     sdpsrr3-xx
_audit_update_record
; 2008-04-17T15:46  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                0.31
_refine_ls_shift/su_mean               0.03
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           79
_refine_ls_goodness_of_fit_all         3.09
_refine_ls_number_restraints           9
_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                         "Ca-tartrate sdpdrr3"
_cell_length_a                         8.22559(15)
_cell_length_b                         10.44043(22)
_cell_length_c                         6.25065(17)
_cell_angle_alpha                      105.9539(17)
_cell_angle_beta                       107.5178(19)
_cell_angle_gamma                      94.9222(20)
_cell_volume                           483.800(19)
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M         "P -1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
      -1 -x,-y,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Ca
Ca1     0.18746(29)  0.77050(26)  0.3408(4)    1.0        Uiso   0.01043       2
O 
O7      0.6479(6)    0.3965(5)    0.8162(9)    1.0        Uiso   0.00931       2
O 
O8      0.6535(6)    0.1166(5)    0.8633(9)    1.0        Uiso   0.00931       2
O 
O9      0.3082(6)    0.0057(5)    0.6001(9)    1.0        Uiso   0.00931       2
O 
O10     0.3781(6)    0.7243(6)    0.6918(9)    1.0        Uiso   0.00931       2
C 
C3      0.8770(4)    0.74698(32)  0.5883(5)    1.0        Uiso   0.01473       2
C 
C2      0.8790(4)    0.7114(4)    0.8129(5)    1.0        Uiso   0.01473       2
C 
C1      0.8423(9)    0.8228(8)    1.0030(14)   1.0        Uiso   0.01473       2
O 
O1      0.9821(7)    0.8985(5)    1.1744(10)   1.0        Uiso   0.02165       2
O 
O2      0.7089(6)    0.8741(6)    0.9115(10)   1.0        Uiso   0.02165       2
C 
C4      0.8541(7)    0.6184(7)    0.3850(12)   1.0        Uiso   0.01473       2
O 
O5      0.7055(6)    0.5341(5)    0.3063(10)   1.0        Uiso   0.02165       2
O 
O6      0.9802(7)    0.5859(5)    0.3085(10)   1.0        Uiso   0.02165       2
O 
O4      1.0212(6)    0.8399(5)    0.6271(9)    1.0        Uiso   0.02166       2
O 
O3      1.0339(7)    0.6753(5)    0.9068(10)   1.0        Uiso   0.02166       2
H 
H2      0.7863(6)    0.6295(6)    0.7627(7)    1.0        Uiso   0.04421       2
H 
H3      0.7743(7)    0.7894(5)    0.5423(8)    1.0        Uiso   0.04421       2
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C4 H2 Ca O10"
_chemical_formula_weight               250.13
_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       O7                2.470(6)  .     -1_666  N
  Ca1       O8                2.508(7)  .     -1_666  N
  Ca1       O9                2.464(5)  .      1_565  N
  Ca1       O10               2.479(6)  .      1_555  N
  Ca1       O1                2.412(6)  .      1_454  N
  Ca1       O6                2.382(6)  .      1_455  N
  Ca1       O4                2.555(6)  .      1_455  N
  Ca1       O3                2.486(6)  .      1_454  N
  O7        Ca1               2.470(6)  .     -1_666  N
  O8        Ca1               2.508(7)  .     -1_666  N
  O9        Ca1               2.464(5)  .      1_545  N
  O10       Ca1               2.479(6)  .      1_555  N
  C3        C2                1.544(5)  .      1_555  N
  C3        C4                1.525(7)  .      1_555  N
  C3        O4                1.381(6)  .      1_555  N
  C3        H3                0.990(6)  .      1_555  N
  C2        C3                1.544(5)  .      1_555  N
  C2        C1                1.540(9)  .      1_555  N
  C2        O3                1.365(6)  .      1_555  N
  C2        H2                1.003(6)  .      1_555  N
  C1        C2                1.540(9)  .      1_555  N
  C1        O1                1.316(7)  .      1_555  N
  C1        O2                1.308(9)  .      1_555  N
  O1        Ca1               2.412(6)  .      1_656  N
  O1        C1                1.316(7)  .      1_555  N
  O2        C1                1.308(9)  .      1_555  N
  C4        C3                1.525(7)  .      1_555  N
  C4        O5                1.314(7)  .      1_555  N
  C4        O6               1.300(10)  .      1_555  N
  O5        C4                1.314(7)  .      1_555  N
  O6        Ca1               2.382(6)  .      1_655  N
  O6        C4               1.300(10)  .      1_555  N
  O4        Ca1               2.555(6)  .      1_655  N
  O4        C3                1.381(6)  .      1_555  N
  O3        Ca1               2.486(6)  .      1_656  N
  O3        C2                1.365(6)  .      1_555  N
  H2        C2                1.003(6)  .      1_555  N
  H3        C3                0.990(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
  O7        Ca1       O8               74.65(20)     -1_666  .     -1_666  N
  O7        Ca1       O9              126.17(18)     -1_666  .      1_565  N
  O7        Ca1       O10              74.93(19)     -1_666  .      1_555  N
  O7        Ca1       O1              135.09(23)     -1_666  .      1_454  N
  O7        Ca1       O6               88.24(21)     -1_666  .      1_455  N
  O7        Ca1       O4              146.14(23)     -1_666  .      1_455  N
  O7        Ca1       O3               73.20(18)     -1_666  .      1_454  N
  O8        Ca1       O9               72.79(19)     -1_666  .      1_565  N
  O8        Ca1       O10             114.33(19)     -1_666  .      1_555  N
  O8        Ca1       O1               77.79(22)     -1_666  .      1_454  N
  O8        Ca1       O6              147.49(20)     -1_666  .      1_455  N
  O8        Ca1       O4              137.37(20)     -1_666  .      1_455  N
  O8        Ca1       O3               71.40(19)     -1_666  .      1_454  N
  O9        Ca1       O10              81.01(19)      1_565  .      1_555  N
  O9        Ca1       O1               76.35(17)      1_565  .      1_454  N
  O9        Ca1       O6              137.73(24)      1_565  .      1_455  N
  O9        Ca1       O4               70.03(18)      1_565  .      1_455  N
  O9        Ca1       O3              131.28(22)      1_565  .      1_454  N
  O10       Ca1       O1              149.71(22)      1_555  .      1_454  N
  O10       Ca1       O6               86.51(21)      1_555  .      1_455  N
  O10       Ca1       O4               79.66(19)      1_555  .      1_455  N
  O10       Ca1       O3              144.49(21)      1_555  .      1_454  N
  O1        Ca1       O6               96.83(21)      1_454  .      1_455  N
  O1        Ca1       O4               73.88(22)      1_454  .      1_455  N
  O1        Ca1       O3               64.67(18)      1_454  .      1_454  N
  O6        Ca1       O4               68.04(20)      1_455  .      1_455  N
  O6        Ca1       O3               77.31(21)      1_455  .      1_454  N
  O4        Ca1       O3              121.22(19)      1_455  .      1_454  N
  C2        C3        C4                110.3(4)      1_555  .      1_555  N
  C2        C3        O4              112.51(30)      1_555  .      1_555  N
  C2        C3        H3                107.2(5)      1_555  .      1_555  N
  C4        C3        O4                111.9(4)      1_555  .      1_555  N
  C4        C3        H3                107.4(4)      1_555  .      1_555  N
  O4        C3        H3                107.2(5)      1_555  .      1_555  N
  C3        C2        C1                115.2(4)      1_555  .      1_555  N
  C3        C2        O3                109.1(4)      1_555  .      1_555  N
  C3        C2        H2                107.4(4)      1_555  .      1_555  N
  C1        C2        O3                110.3(4)      1_555  .      1_555  N
  C1        C2        H2                107.3(5)      1_555  .      1_555  N
  O3        C2        H2                107.2(5)      1_555  .      1_555  N
  C2        C1        O1                114.4(6)      1_555  .      1_555  N
  C2        C1        O2                111.8(6)      1_555  .      1_555  N
  O1        C1        O2                122.0(7)      1_555  .      1_555  N
  Ca1       O1        C1                113.8(5)      1_656  .      1_555  N
  C3        C4        O5                116.6(6)      1_555  .      1_555  N
  C3        C4        O6                122.2(5)      1_555  .      1_555  N
  O5        C4        O6                120.8(6)      1_555  .      1_555  N
  Ca1       O6        C4                115.8(4)      1_655  .      1_555  N
  Ca1       O4        C3              115.31(29)      1_655  .      1_555  N
  Ca1       O3        C2                118.4(4)      1_656  .      1_555  N

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

_exptl_special_details
; ?
;

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

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

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

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

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

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca+2       2.0    0.000    0.000
 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370 25.9905 -14.875 
  International_Tables_Vol_C
  C          8.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  H          4.0    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
  O         20.0    0.000    0.000
 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.5

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540500      1.000   K\a~1~  1
                      1.544300      0.500   K\a~2~  2
_pd_proc_ls_prof_R_factor              0.0443
_pd_proc_ls_prof_wR_factor             0.0615
_pd_proc_ls_prof_wR_expected           0.0200
_refine_ls_R_Fsqd_factor               0.07198

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    1824.01     2:   -1759.52     3:    795.753     4:   -341.099    
      5:    170.435     6:   -94.4738     7:    36.4138    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95646  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.93541, Max=   1.14288
;

_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  27 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =  228.225 #2(GV)   =  -18.730 #3(GW)   =    0.000
 #4(GP)   =    0.000 #5(LX)   =    3.664 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0178 #11(H/L) =   0.0178 #12(eta) =   0.9925
 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                 2008-04-17T15:46:50
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              7.0
_pd_meas_2theta_range_max              89.705
_pd_meas_2theta_range_inc              0.017
_pd_proc_2theta_range_min              6.98001
_pd_proc_2theta_range_max              89.68501
_pd_proc_2theta_range_inc              0.017

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  4956.0      0.0002018   5021.70459   5021.70703
  5084.0      0.0001967   5015.78369   5015.78613
  4956.0      0.0002018   5009.87207   5009.87500
  4942.0      0.0002023   5003.97168   5003.97412
  4914.0      0.0002035   4998.08057   4998.08252
  4886.0      0.0002047   4992.19922   4992.20068
  4970.0      0.0002012   4986.32813   4986.33008
  4998.0      0.0002001   4980.46631   4980.46826
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  7039.0      0.0001421   2021.91345   7305.21582
  7656.0      0.0001306   2020.95264   8376.82715
  8482.0      0.0001179   2019.99280   9541.79297
  9545.0      0.0001048   2019.03406   10538.68164
  10650.0     0.0000939   2018.07642   11028.10840
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  9274.0      0.0001078   2014.25476   9149.25195
  8409.0      0.0001189   2013.30188   8035.58008
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  1560.0      0.000641    1208.18665   1412.14160
  1544.0      0.000648    1207.66382   1421.23083
  1482.0      0.000675    1207.14124   1433.26270
  1513.0      0.000661    1206.61890   1448.28137
  1560.0      0.000641    1206.09692   1467.25952
  1505.0      0.000664    1205.57544   1491.14368
  1529.0      0.000654    1205.05408   1520.00330
  1584.0      0.000631    1204.53296   1557.05786
  1537.0      0.000651    1204.01208   1601.86768
  1714.0      0.000583    1203.49146   1656.15552
  1731.0      0.000578    1202.97119   1721.21899
  1731.0      0.000578    1202.45154   1797.76367
  1789.0      0.000559    1201.93164   1886.58960
  1918.0      0.000521    1201.41211   1988.02844
  1962.0      0.000510    1200.89294   2102.28613
  2043.0      0.000489    1200.37415   2229.37061
  2107.0      0.000475    1199.85559   2368.76538
  2285.0      0.000438    1199.33728   2518.70288
  2411.0      0.000415    1198.81909   2676.97241
  2601.0      0.000384    1198.30139   2835.67310
  2694.0      0.000371    1197.78406   2988.80786
  2735.0      0.000366    1197.26685   3127.27124
  2916.0      0.0003429   1196.75000   3241.03809
  3003.0      0.0003330   1196.23315   3321.41113
  3058.0      0.0003270   1195.71680   3363.14478
  2992.0      0.0003342   1195.20093   3372.33691
  3003.0      0.0003330   1194.68542   3355.05127
  2948.0      0.0003392   1194.16968   3320.91992
  2927.0      0.0003416   1193.65466   3274.33130
  2970.0      0.0003367   1193.13940   3204.71948
  2894.0      0.0003455   1192.62512   3123.35107
  2809.0      0.000356    1192.11084   3012.96118
  2652.0      0.000377    1191.59656   2880.53931
  2540.0      0.000394    1191.08276   2731.75024
  2421.0      0.000413    1190.56921   2578.74219
  2275.0      0.000440    1190.05615   2431.80005
  2116.0      0.000473    1189.54333   2286.24097
  1998.0      0.000501    1189.03076   2166.45972
  1936.0      0.000517    1188.51831   2056.69873
  1892.0      0.000529    1188.00647   1957.76697
  1815.0      0.000551    1187.49438   1870.34253
  1798.0      0.000556    1186.98303   1795.19641
  1722.0      0.000581    1186.47192   1734.24731
  1640.0      0.000610    1185.96094   1688.56665
  1632.0      0.000613    1185.45044   1659.29810
  1600.0      0.000625    1184.94019   1645.11707
  1592.0      0.000628    1184.43005   1646.22815
  1616.0      0.000619    1183.92029   1661.91907
  1697.0      0.000589    1183.41064   1691.51038
  1747.0      0.000572    1182.90173   1732.48328
  1789.0      0.000559    1182.39294   1781.65759
  1858.0      0.000538    1181.88440   1836.41431
  1936.0      0.000517    1181.37598   1893.07996
  1954.0      0.000512    1180.86792   1947.97009
  1954.0      0.000512    1180.36023   1997.52368
  2079.0      0.000481    1179.85291   2040.66455
  2116.0      0.000473    1179.34583   2076.08984
  2079.0      0.000481    1178.83899   2104.43604
  2052.0      0.000487    1178.33240   2122.47241
  1989.0      0.000503    1177.82605   2127.98926
  1962.0      0.000510    1177.32007   2119.67236
  2007.0      0.000498    1176.81445   2096.86743
  2007.0      0.000498    1176.30920   2062.93652
  2079.0      0.000481    1175.80408   2020.45007
  1954.0      0.000512    1175.29932   1973.51074
  1945.0      0.000514    1174.79468   1924.12695
  1866.0      0.000536    1174.29053   1873.29248
  1849.0      0.000541    1173.78674   1821.23083
  1697.0      0.000589    1173.28284   1768.94153
  1697.0      0.000589    1172.77954   1720.01331
  1584.0      0.000631    1172.27661   1672.70142
  1568.0      0.000638    1171.77405   1630.91748
  1560.0      0.000641    1171.27148   1596.32092
  1552.0      0.000644    1170.76917   1570.03418
  1521.0      0.000657    1170.26746   1552.87256
  1467.0      0.000682    1169.76587   1545.34778
  1537.0      0.000651    1169.26477   1547.73462
  1505.0      0.000664    1168.76367   1561.19812
  1537.0      0.000651    1168.26306   1583.10120
  1592.0      0.000628    1167.76245   1613.59216
  1640.0      0.000610    1167.26257   1650.89294
  1747.0      0.000572    1166.76282   1692.19287
  1806.0      0.000554    1166.26343   1733.44897
  1884.0      0.000531    1165.76416   1769.59045
  1901.0      0.000526    1165.26526   1795.66809
  1989.0      0.000503    1164.76660   1808.89648
  1910.0      0.000524    1164.26831   1809.46143
  1892.0      0.000529    1163.77026   1800.91333
  1815.0      0.000551    1163.27258   1787.56177
  1731.0      0.000578    1162.77515   1772.75134
  1764.0      0.000567    1162.27808   1758.12317
  1747.0      0.000572    1161.78137   1743.95386
  1706.0      0.000586    1161.28479   1730.16687
  1756.0      0.000569    1160.78845   1717.55615
  1714.0      0.000583    1160.29260   1708.16541
  1656.0      0.000604    1159.79712   1704.77832
  1689.0      0.000592    1159.30188   1710.05444
  1706.0      0.000586    1158.80676   1725.94666
  1747.0      0.000572    1158.31201   1753.32642
  1764.0      0.000567    1157.81750   1791.72717
  1806.0      0.000554    1157.32349   1839.00647
  1832.0      0.000546    1156.82983   1891.97546
  1815.0      0.000551    1156.33643   1942.83630
  1815.0      0.000551    1155.84302   1985.26941
  1858.0      0.000538    1155.34985   2013.63806
  1910.0      0.000524    1154.85742   2024.82910
  1918.0      0.000521    1154.36536   2021.16687
  1858.0      0.000538    1153.87305   2008.09912
  1756.0      0.000569    1153.38135   1989.09314
  1756.0      0.000569    1152.89001   1968.98999
  1772.0      0.000564    1152.39905   1948.40332
  1739.0      0.000575    1151.90820   1927.61487
  1756.0      0.000569    1151.41772   1905.42151
  1806.0      0.000554    1150.92749   1881.72205
  1781.0      0.000561    1150.43774   1856.98035
  1747.0      0.000572    1149.94824   1832.45410
  1689.0      0.000592    1149.45911   1808.66333
  1665.0      0.000601    1148.96997   1788.05249
  1722.0      0.000581    1148.48132   1773.32935
  1648.0      0.000607    1147.99280   1764.45874
  1648.0      0.000607    1147.50488   1768.96899
  1722.0      0.000581    1147.01721   1785.09497
  1781.0      0.000561    1146.52966   1812.77856
  1815.0      0.000551    1146.04260   1851.08472
  1849.0      0.000541    1145.55566   1898.59839
  1954.0      0.000512    1145.06934   1953.66907
  2016.0      0.000496    1144.58301   2011.41296
  2200.0      0.000455    1144.09705   2075.83179
  2237.0      0.000447    1143.61145   2141.40576
  2323.0      0.000430    1143.12610   2205.55615
  2391.0      0.000418    1142.64124   2265.71729
  2401.0      0.000416    1142.15649   2319.83203
  2450.0      0.000408    1141.67212   2366.70923
  2391.0      0.000418    1141.18799   2405.74683
  2460.0      0.000407    1140.70435   2437.23462
  2470.0      0.000405    1140.22107   2457.22632
  2540.0      0.000394    1139.73767   2465.02222
  2510.0      0.000398    1139.25500   2460.13794
  2421.0      0.000413    1138.77246   2444.23828
  2391.0      0.000418    1138.29016   2420.48462
  2209.0      0.000453    1137.80835   2392.05298
  2190.0      0.000457    1137.32690   2360.79907
  2144.0      0.000466    1136.84546   2327.22607
  2098.0      0.000477    1136.36450   2288.53271
  2153.0      0.000464    1135.88367   2243.25562
  2172.0      0.000460    1135.40344   2190.60425
  2125.0      0.000471    1134.92346   2131.73755
  2016.0      0.000496    1134.44360   2069.27515
  1945.0      0.000514    1133.96423   2006.24622
  1840.0      0.000543    1133.48499   1945.10999
  1789.0      0.000559    1133.00635   1887.34729
  1714.0      0.000583    1132.52795   1835.04895
  1632.0      0.000613    1132.04956   1784.69226
  1600.0      0.000625    1131.57178   1737.54175
  1576.0      0.000635    1131.09412   1693.48975
  1608.0      0.000622    1130.61694   1652.83508
  1576.0      0.000635    1130.14014   1616.18359
  1537.0      0.000651    1129.66345   1582.12451
  1537.0      0.000651    1129.18701   1556.19873
  1482.0      0.000675    1128.71106   1537.16101
  1498.0      0.000668    1128.23547   1524.51868
  1505.0      0.000664    1127.76025   1519.09009
  1498.0      0.000668    1127.28503   1520.66772
  1513.0      0.000661    1126.81030   1528.56787
  1529.0      0.000654    1126.33582   1540.09180
  1552.0      0.000644    1125.86182   1556.42700
  1568.0      0.000638    1125.38794   1573.71497
  1584.0      0.000631    1124.91443   1589.29773
  1600.0      0.000625    1124.44128   1600.74744
  1632.0      0.000613    1123.96838   1606.46802
  1697.0      0.000589    1123.49597   1605.93225
  1739.0      0.000575    1123.02380   1599.53955
  1697.0      0.000589    1122.55176   1588.30054
  1673.0      0.000598    1122.08020   1573.39185
  1665.0      0.000601    1121.60876   1555.62695
  1640.0      0.000610    1121.13794   1535.23206
  1576.0      0.000635    1120.66736   1512.14661
  1576.0      0.000635    1120.19714   1486.55359
  1537.0      0.000651    1119.72693   1460.08984
  1490.0      0.000671    1119.25708   1431.94226
  1576.0      0.000635    1118.78796   1404.25854
  1482.0      0.000675    1118.31885   1378.14978
  1399.0      0.000715    1117.85022   1354.42407
  1436.0      0.000696    1117.38159   1333.61670
  1429.0      0.000700    1116.91357   1315.76489
  1325.0      0.000755    1116.44580   1301.13684
  1347.0      0.000742    1115.97827   1290.55090
  1391.0      0.000719    1115.51123   1283.30005
  1376.0      0.000727    1115.04443   1280.36267
  1296.0      0.000772    1114.57776   1282.24707
  1289.0      0.000776    1114.11169   1289.52820
  1289.0      0.000776    1113.64575   1302.87183
  1340.0      0.000746    1113.18030   1324.54871
  1391.0      0.000719    1112.71484   1351.46606
  1354.0      0.000739    1112.24976   1385.72693
  1436.0      0.000696    1111.78540   1427.48584
  1521.0      0.000657    1111.32129   1475.74939
  1505.0      0.000664    1110.85706   1529.02588
  1616.0      0.000619    1110.39343   1584.84521
  1665.0      0.000601    1109.93005   1639.53174
  1624.0      0.000616    1109.46716   1689.48206
  1706.0      0.000586    1109.00464   1727.77783
  1747.0      0.000572    1108.54236   1754.57361
  1706.0      0.000586    1108.08020   1767.89392
  1731.0      0.000578    1107.61841   1769.91772
  1756.0      0.000569    1107.15698   1763.19055
  1789.0      0.000559    1106.69617   1750.10852
  1772.0      0.000564    1106.23535   1732.39868
  1772.0      0.000564    1105.77490   1711.16309
  1747.0      0.000572    1105.31470   1686.85461
  1673.0      0.000598    1104.85498   1660.39270
  1656.0      0.000604    1104.39563   1632.41882
  1592.0      0.000628    1103.93640   1604.43262
  1600.0      0.000625    1103.47742   1577.55774
  1568.0      0.000638    1103.01880   1552.67725
  1544.0      0.000648    1102.56091   1529.69202
  1505.0      0.000664    1102.10303   1508.52771
  1498.0      0.000668    1101.64551   1488.69043
  1498.0      0.000668    1101.18823   1469.90442
  1475.0      0.000678    1100.73120   1452.52734
  1429.0      0.000700    1100.27478   1437.51819
  1362.0      0.000734    1099.81860   1425.96936
  1391.0      0.000719    1099.36292   1418.74878
  1414.0      0.000707    1098.90723   1416.73340
  1436.0      0.000696    1098.45190   1418.25024
  1429.0      0.000700    1097.99695   1422.70898
  1399.0      0.000715    1097.54248   1431.21643
  1406.0      0.000711    1097.08813   1442.51257
  1369.0      0.000730    1096.63416   1456.16248
  1399.0      0.000715    1096.18054   1473.39722
  1421.0      0.000704    1095.72729   1488.88135
  1391.0      0.000719    1095.27429   1502.99719
  1376.0      0.000727    1094.82178   1511.57324
  1391.0      0.000719    1094.36926   1515.87036
  1429.0      0.000700    1093.91711   1514.04773
  1376.0      0.000727    1093.46570   1506.80994
  1347.0      0.000742    1093.01440   1495.64380
  1340.0      0.000746    1092.56323   1483.07739
  1347.0      0.000742    1092.11255   1468.17688
  1274.0      0.000785    1091.66223   1452.27588
  1325.0      0.000755    1091.21228   1435.29858
  1347.0      0.000742    1090.76245   1417.14294
  1340.0      0.000746    1090.31311   1398.08032
  1253.0      0.000798    1089.86401   1377.03394
  1274.0      0.000785    1089.41528   1358.82385
  1289.0      0.000776    1088.96692   1342.64490
  1340.0      0.000746    1088.51892   1329.34717
  1282.0      0.000780    1088.07129   1319.34082
  1239.0      0.000807    1087.62378   1313.59314
  1289.0      0.000776    1087.17664   1311.14709
  1282.0      0.000780    1086.72986   1312.37329
  1318.0      0.000759    1086.28345   1316.25439
  1369.0      0.000730    1085.83740   1324.50317
  1406.0      0.000711    1085.39148   1335.93372
  1406.0      0.000711    1084.94617   1349.78284
  1421.0      0.000704    1084.50110   1365.80920
  1467.0      0.000682    1084.05640   1382.50000
  1576.0      0.000635    1083.61182   1398.51831
  1521.0      0.000657    1083.16772   1411.73401
  1505.0      0.000664    1082.72388   1421.00635
  1568.0      0.000638    1082.28064   1425.72961
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  1467.0      0.000682    1081.39465   1421.97998
  1505.0      0.000664    1080.95227   1416.93262
  1482.0      0.000675    1080.51001   1410.39233
  1537.0      0.000651    1080.06824   1402.44153
  1537.0      0.000651    1079.62695   1393.40173
  1467.0      0.000682    1079.18567   1382.92468
  1429.0      0.000700    1078.74475   1371.15100
  1436.0      0.000696    1078.30432   1358.63513
  1414.0      0.000707    1077.86414   1346.42822
  1384.0      0.000723    1077.42444   1335.48010
  1318.0      0.000759    1076.98499   1326.30872
  1318.0      0.000759    1076.54565   1319.90100
  1332.0      0.000751    1076.10693   1316.84558
  1325.0      0.000755    1075.66858   1317.68286
  1384.0      0.000723    1075.23022   1322.97327
  1399.0      0.000715    1074.79248   1333.34045
  1340.0      0.000746    1074.35486   1349.53320
  1354.0      0.000739    1073.91785   1372.23694
  1354.0      0.000739    1073.48108   1401.96826
  1332.0      0.000751    1073.04468   1439.56348
  1421.0      0.000704    1072.60840   1485.70264
  1513.0      0.000661    1072.17261   1540.95850
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  1592.0      0.000628    1071.30200   1679.82141
  1706.0      0.000586    1070.86731   1762.59656
  1840.0      0.000543    1070.43262   1853.18860
  1936.0      0.000517    1069.99854   1947.18823
  2088.0      0.000479    1069.56470   2042.17590
  2116.0      0.000473    1069.13123   2135.05249
  2247.0      0.000445    1068.69824   2223.55542
  2266.0      0.000441    1068.26526   2306.03027
  2266.0      0.000441    1067.83289   2380.33643
  2266.0      0.000441    1067.40063   2442.74146
  2285.0      0.000438    1066.96875   2488.12231
  2314.0      0.000432    1066.53748   2509.89893
  2391.0      0.000418    1066.10632   2505.22388
  2381.0      0.000420    1065.67542   2475.27637
  2314.0      0.000432    1065.24500   2424.85791
  2314.0      0.000432    1064.81494   2360.64087
  2190.0      0.000457    1064.38513   2288.58350
  2043.0      0.000489    1063.95581   2211.78369
  1849.0      0.000541    1063.52649   2134.16943
  1892.0      0.000529    1063.09766   2055.37207
  1789.0      0.000559    1062.66931   1976.03455
  1789.0      0.000559    1062.24133   1897.79688
  1656.0      0.000604    1061.81348   1823.11292
  1640.0      0.000610    1061.38599   1754.76941
  1616.0      0.000619    1060.95886   1694.77637
  1560.0      0.000641    1060.53210   1643.23071
  1513.0      0.000661    1060.10571   1603.02148
  1568.0      0.000638    1059.67981   1572.49475
  1576.0      0.000635    1059.25403   1550.50598
  1513.0      0.000661    1058.82849   1534.01270
  1560.0      0.000641    1058.40344   1523.42078
  1552.0      0.000644    1057.97876   1515.75464
  1552.0      0.000644    1057.55432   1509.37170
  1513.0      0.000661    1057.13025   1503.11609
  1490.0      0.000671    1056.70642   1496.35510
  1482.0      0.000675    1056.28333   1487.57874
  1529.0      0.000654    1055.86011   1476.38696
  1544.0      0.000648    1055.43738   1461.78174
  1513.0      0.000661    1055.01501   1445.09070
  1459.0      0.000685    1054.59302   1426.06787
  1406.0      0.000711    1054.17126   1405.35303
  1414.0      0.000707    1053.75024   1383.55334
  1376.0      0.000727    1053.32910   1361.16125
  1332.0      0.000751    1052.90833   1338.64624
  1340.0      0.000746    1052.48792   1315.92188
  1384.0      0.000723    1052.06799   1293.47205
  1325.0      0.000755    1051.64856   1272.29761
  1260.0      0.000794    1051.22900   1251.70898
  1239.0      0.000807    1050.81006   1232.44910
  1239.0      0.000807    1050.39136   1214.99255
  1204.0      0.000831    1049.97314   1199.52148
  1176.0      0.000850    1049.55518   1186.12256
  1136.0      0.000880    1049.13757   1174.74841
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  1505.0      0.000664    1013.72876   1608.76013
  1490.0      0.000671    1013.34174   1583.71277
  1568.0      0.000638    1012.95502   1559.18665
  1505.0      0.000664    1012.56866   1532.11011
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  1354.0      0.000739    1011.02679   1416.52075
  1318.0      0.000759    1010.64203   1392.89417
  1246.0      0.000803    1010.25775   1374.19287
  1260.0      0.000794    1009.87372   1360.63611
  1274.0      0.000785    1009.49030   1352.23987
  1267.0      0.000789    1009.10699   1348.07410
  1274.0      0.000785    1008.72418   1347.29968
  1274.0      0.000785    1008.34161   1348.61316
  1318.0      0.000759    1007.95941   1351.00781
  1303.0      0.000767    1007.57745   1352.37537
  1289.0      0.000776    1007.19623   1352.20959
  1347.0      0.000742    1006.81476   1350.16943
  1369.0      0.000730    1006.43402   1346.46606
  1332.0      0.000751    1006.05365   1341.63135
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  1260.0      0.000794    1005.29376   1330.86951
  1246.0      0.000803    1004.91437   1325.23718
  1267.0      0.000789    1004.53528   1319.72717
  1282.0      0.000780    1004.15649   1314.49487
  1267.0      0.000789    1003.77826   1310.54089
  1303.0      0.000767    1003.40015   1306.85950
  1325.0      0.000755    1003.02246   1304.68140
  1332.0      0.000751    1002.64508   1304.47974
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  1475.0      0.000678    1001.51526   1318.12292
  1436.0      0.000696    1001.13922   1327.28064
  1452.0      0.000689    1000.76367   1338.64050
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  1467.0      0.000682    1000.01343   1368.86047
  1537.0      0.000651    999.63892    1387.82153
  1584.0      0.000631    999.26459    1409.48010
  1552.0      0.000644    998.89081    1433.34595
  1592.0      0.000628    998.51727    1458.50891
  1616.0      0.000619    998.14429    1484.25403
  1600.0      0.000625    997.77130    1509.06140
  1648.0      0.000607    997.39868    1534.16663
  1648.0      0.000607    997.02661    1559.85364
  1632.0      0.000613    996.65485    1586.69934
  1673.0      0.000598    996.28351    1615.31616
  1681.0      0.000595    995.91235    1646.64111
  1798.0      0.000556    995.54169    1677.66223
  1722.0      0.000581    995.17108    1708.14709
  1798.0      0.000556    994.80103    1735.35156
  1918.0      0.000521    994.43158    1759.85291
  1954.0      0.000512    994.06207    1779.56384
  1884.0      0.000531    993.69312    1793.09680
  1989.0      0.000503    993.32446    1799.17993
  1971.0      0.000507    992.95599    1798.08228
  1927.0      0.000519    992.58813    1790.46729
  1858.0      0.000538    992.22058    1776.99792
  1798.0      0.000556    991.85309    1760.96228
  1840.0      0.000543    991.48627    1743.82056
  1918.0      0.000521    991.11969    1728.32971
  1840.0      0.000543    990.75342    1713.67444
  1747.0      0.000572    990.38757    1701.58972
  1722.0      0.000581    990.02203    1692.70618
  1731.0      0.000578    989.65680    1688.06592
  1648.0      0.000607    989.29211    1688.25427
  1722.0      0.000581    988.92767    1694.09949
  1714.0      0.000583    988.56329    1706.39929
  1689.0      0.000592    988.19946    1723.85071
  1756.0      0.000569    987.83600    1746.25244
  1789.0      0.000559    987.47296    1770.21802
  1823.0      0.000549    987.11023    1792.86450
  1892.0      0.000529    986.74768    1810.67102
  1954.0      0.000512    986.38568    1820.54639
  2052.0      0.000487    986.02386    1820.62573
  2007.0      0.000498    985.66254    1810.65710
  1910.0      0.000524    985.30151    1791.88989
  1832.0      0.000546    984.94080    1766.16943
  1764.0      0.000567    984.58051    1735.66455
  1673.0      0.000598    984.22040    1702.01453
  1624.0      0.000616    983.86084    1666.07874
  1608.0      0.000622    983.50153    1628.06848
  1616.0      0.000619    983.14252    1587.88794
  1616.0      0.000619    982.78387    1545.76636
  1552.0      0.000644    982.42566    1502.37170
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  1325.0      0.000755    980.99615    1340.69360
  1274.0      0.000785    980.63953    1309.15125
  1282.0      0.000780    980.28339    1282.62988
  1218.0      0.000821    979.92767    1261.34583
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  1239.0      0.000807    979.21692    1234.28503
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  1246.0      0.000803    978.50775    1226.22180
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  1376.0      0.000727    973.23230    1411.65906
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  1414.0      0.000707    971.14417    1524.86914
  1429.0      0.000700    970.79712    1559.82898
  1436.0      0.000696    970.45062    1600.71985
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  2107.0      0.000475    968.03473    1994.86438
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  2162.0      0.000463    967.00452    2065.94434
  2043.0      0.000489    966.66193    2058.37012
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  1490.0      0.000671    939.72351    1645.26880
  1414.0      0.000707    939.40900    1608.60327
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  801.0       0.001248    631.83551    778.67883
  807.0       0.001239    631.81134    778.59515
  790.0       0.001266    631.78790    778.65833
  824.0       0.001214    631.76501    778.93921
  812.0       0.001232    631.74292    779.46899
  751.0       0.001332    631.72162    780.03992
  778.0       0.001285    631.70099    781.12042
  841.0       0.001189    631.68115    782.47803
  841.0       0.001189    631.66193    784.10175
  824.0       0.001214    631.64349    785.97632
  841.0       0.001189    631.62585    788.07764
  801.0       0.001248    631.60895    790.38794
  812.0       0.001232    631.59277    792.89142
  762.0       0.001312    631.57727    795.57880
  773.0       0.001294    631.56268    798.43317
  835.0       0.001198    631.54871    801.44836
  835.0       0.001198    631.53552    804.60028
  824.0       0.001214    631.52319    807.86743
  784.0       0.001276    631.51160    811.22070
  841.0       0.001189    631.50067    814.59686
  847.0       0.001181    631.49054    817.96521
  807.0       0.001239    631.48126    821.24573
  870.0       0.001149    631.47266    824.37799
  824.0       0.001214    631.46484    827.29614
  824.0       0.001214    631.45789    829.94189
  847.0       0.001181    631.45166    832.28040
  818.0       0.001222    631.44629    834.28638
  824.0       0.001214    631.44165    835.95886
  853.0       0.001172    631.43774    837.31696
  853.0       0.001172    631.43469    838.39252
  888.0       0.001126    631.43243    839.22772
  807.0       0.001239    631.43103    839.86377
  824.0       0.001214    631.43036    840.33844
  829.0       0.001206    631.43054    840.67767
  847.0       0.001181    631.43146    840.89667
  858.0       0.001166    631.43329    840.99518
  882.0       0.001134    631.43579    840.96686
  829.0       0.001206    631.43927    840.79736
  870.0       0.001149    631.44348    840.47150
  853.0       0.001172    631.44855    839.97601
  864.0       0.001157    631.45447    839.30402
  807.0       0.001239    631.46112    838.45807
  835.0       0.001198    631.46863    837.44354
  864.0       0.001157    631.47711    836.27295
  829.0       0.001206    631.48627    834.96552
  841.0       0.001189    631.49634    833.53461
  824.0       0.001214    631.50720    831.99896
  807.0       0.001239    631.51898    830.37109
  818.0      .            .            .
_pd_meas_number_of_points              4866
_pd_proc_number_of_points              4866

_reflns_number_total                   1559
_reflns_limit_h_min                    0
_reflns_limit_h_max                    7
_reflns_limit_k_min                    -9
_reflns_limit_k_max                    9
_reflns_limit_l_min                    -5
_reflns_limit_l_max                    5
_reflns_d_resolution_high              1.094
_reflns_d_resolution_low               9.867
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
