data_BA2GD2GE4O13_publ

_pd_block_id
  2021-05-26T14:27|BA2GD2GE4O13|Chufarov|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2021-05-26T14:27
_audit_author_name                     Chufarov
_audit_update_record
; 2021-05-26T14:27  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            'Lipina, Olga Andreevna'
_publ_contact_author_address            
'Inst. of Solid State Chemistry UB RAS 91, Pervomaiskaya, Ekaterinburg Russia'
_publ_contact_author_email           'LipinaOlgaA@yandex.ru'
_publ_contact_author_fax             ?
_publ_contact_author_phone           '+7 952 143 0282'

_publ_contact_letter
; ?
;

_publ_requested_journal              'Dalton Transactions'
_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                   'Dalton Transactions'
_journal_year                        2021
_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   
;
Structural and spectroscopic characterization of new Ba2RE2Ge4O13 (RE = Pr, Nd, Gd, Dy) and Ba2Gd2-xEuxGe4O13 tetragermanates
;

_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

'Lipina, Olga A.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Surat, Ludmila L.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Chufarov, Alexander Yu.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Tyutyunnik, Alexander P.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Enyashin, Andrey N.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Baklanova, Yana V.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Chvanova, Anastasia V.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

'Mironov, Leonid Yu.'
','
'ITMO University, Kronverksky Pr. 49, bldg. A, St. Petersburg, Russia'

'Belova, Ksenia G.'
','
;
Inst. of High Temperature Electrochemistry, Akademicheskaya 20, UB RAS,
Ekaterinburg, Russia
Inst. of Natural Sciences and Mathematics, Ural Federal University, 
48 Kuybisheva, Ekaterinburg, Russia
;

'Zubkov, Vladimir G.'
','
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

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

# 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
; This work was supported by the Russian Science Foundation (Grant 19-73-00219)
;

#=============================================================================
# 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     'VESTA Ver. 3.4.4'
_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                   white       # use ICDD colour descriptions

_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           69
_refine_ls_goodness_of_fit_all         1.22
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic         "Dibarium digadolinium tetragermanate"
_chemical_name_common             "Barium Gadolinium Germanate"
_chemical_formula_moiety          ?
_chemical_formula_structural      "Ba2 Gd2 Ge4 O13"
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   "-C 2yc"

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      5.918
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      "not measured"

_cell_measurement_temperature     298(2)

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     
"GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)"

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

# 8. Phase information from GSAS




_pd_phase_name                         "Ba2Gd2Ge4O13"
_cell_length_a                         13.07945(11)
_cell_length_b                         5.37094(5)
_cell_length_c                         17.99944(18)
_cell_angle_alpha                      90.0
_cell_angle_beta                       105.1387(5)
_cell_angle_gamma                      90.0
_cell_volume                           1220.561(25)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "C 1 2/c 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y,+z+1/2 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,-z+1/2 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Ba
Ba      0.15689(10)  0.5029(4)    0.33266(7)   1.0        Uiso   0.0256(12)    8
Gd
Gd      0.11428(10)  0.5104(4)    0.08652(6)   1.0        Uiso   0.0214(12)    8
Ge
Ge1     0.06559(17)  0.0449(7)    0.18393(13)  1.0        Uiso   0.0228(14)    8
Ge
Ge2    -0.12124(21) -0.0289(8)    0.03839(15)  1.0        Uiso   0.0238(13)    8
O 
O1      0.0780(10)  -0.2824(23)   0.1897(7)    1.0        Uiso   0.0184(20)    8
O 
O2      0.1743(11)   0.2296(19)   0.1944(7)    1.0        Uiso   0.0184(20)    8
O 
O3      0.0          0.1628(31)   0.25         1.0        Uiso   0.0184(20)    4
O 
O4     -0.0190(10)   0.1703(20)   0.0968(7)    1.0        Uiso   0.0184(20)    8
O 
O5     -0.1602(9)    0.1140(19)  -0.0509(7)    1.0        Uiso   0.0184(20)    8
O 
O6     -0.2084(7)   -0.0536(24)   0.0956(5)    1.0        Uiso   0.0184(20)    8
O 
O7     -0.0689(9)   -0.3343(23)   0.0329(7)    1.0        Uiso   0.0184(20)    8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ba2 Gd2 Ge4 O13"
_chemical_formula_weight               1087.51
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Ba        O1               2.762(12)  .      1_565  N
  Ba        O1               3.206(12)  .      2_565  N
  Ba        O2               2.949(12)  .      1_555  N
  Ba        O2               2.675(13)  .    102_555  N
  Ba        O3               2.858(11)  .      1_555  N
  Ba        O4               3.042(13)  .      2_555  N
  Ba        O5               2.809(12)  .   -102_555  N
  Ba        O6               3.256(13)  .      2_555  N
  Ba        O6               2.709(12)  .      2_565  N
  Ba        O7               3.066(12)  .      2_565  N
  Gd        O1               2.319(12)  .      1_565  N
  Gd        O2               2.422(12)  .      1_555  N
  Gd        O4               2.565(11)  .      1_555  N
  Gd        O5               2.246(10)  .     -1_565  N
  Gd        O6               2.308(10)  .    101_555  N
  Gd        O7               2.481(12)  .      1_565  N
  Gd        O7               2.280(11)  .     -1_555  N
  Ge1       Ge1               3.276(4)  .      2_555  N
  Ge1       Ge2             3.1060(32)  .      1_555  N
  Ge1       O1               1.766(13)  .      1_555  N
  Ge1       O2               1.703(13)  .      1_555  N
  Ge1       O3                1.756(6)  .      1_555  N
  Ge1       O4               1.798(11)  .      1_555  N
  Ge1       O5               3.089(11)  .     -1_555  N
  Ge2       O4               1.817(11)  .      1_555  N
  Ge2       O5               1.733(11)  .      1_555  N
  Ge2       O6                1.730(9)  .      1_555  N
  Ge2       O7               1.791(12)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O1        Ba        O2               60.94(29)      1_565  .      1_555  N
  O1        Ba        O2                 76.5(4)      1_565  .    102_555  N
  O1        Ba        O3               74.87(35)      1_565  .      1_555  N
  O1        Ba        O4              121.07(32)      1_565  .      2_555  N
  O1        Ba        O5              145.76(34)      1_565  .   -102_555  N
  O1        Ba        O6               93.59(33)      1_565  .      2_565  N
  O1        Ba        O7              119.35(31)      1_565  .      2_565  N
  O2        Ba        O2               79.83(27)      1_555  .    102_555  N
  O2        Ba        O3               56.34(27)      1_555  .      1_555  N
  O2        Ba        O4              104.18(34)      1_555  .      2_555  N
  O2        Ba        O5              106.25(35)      1_555  .   -102_555  N
  O2        Ba        O6              140.84(33)      1_555  .      2_565  N
  O2        Ba        O7                159.3(4)      1_555  .      2_565  N
  O2        Ba        O3              135.28(27)    102_555  .      1_555  N
  O2        Ba        O4              161.96(33)    102_555  .      2_555  N
  O2        Ba        O5               69.83(31)    102_555  .   -102_555  N
  O2        Ba        O6               64.69(33)    102_555  .      2_565  N
  O2        Ba        O7                120.8(4)    102_555  .      2_565  N
  O3        Ba        O4               54.46(24)      1_555  .      2_555  N
  O3        Ba        O5                127.0(4)      1_555  .   -102_555  N
  O3        Ba        O6              149.93(31)      1_555  .      2_565  N
  O3        Ba        O7              103.09(24)      1_555  .      2_565  N
  O4        Ba        O5               92.26(29)      2_555  .   -102_555  N
  O4        Ba        O6              114.72(30)      2_555  .      2_565  N
  O4        Ba        O7               56.78(30)      2_555  .      2_565  N
  O5        Ba        O6               77.51(32)   -102_555  .      2_565  N
  O5        Ba        O7               84.09(33)   -102_555  .      2_565  N
  O6        Ba        O7               58.07(28)      2_565  .      2_565  N
  O1        Gd        O2                 75.4(4)      1_565  .      1_555  N
  O1        Gd        O4                 89.9(4)      1_565  .      1_555  N
  O1        Gd        O5                 85.6(4)      1_565  .     -1_565  N
  O1        Gd        O6                115.3(4)      1_565  .    101_555  N
  O1        Gd        O7                 76.8(4)      1_565  .      1_565  N
  O1        Gd        O7                153.7(4)      1_565  .     -1_555  N
  O2        Gd        O4                 65.4(4)      1_555  .      1_555  N
  O2        Gd        O5                137.2(4)      1_555  .     -1_565  N
  O2        Gd        O6                 75.0(4)      1_555  .    101_555  N
  O2        Gd        O7                126.8(4)      1_555  .      1_565  N
  O2        Gd        O7                116.6(4)      1_555  .     -1_555  N
  O4        Gd        O5                153.9(4)      1_555  .     -1_565  N
  O4        Gd        O6                125.3(4)      1_555  .    101_555  N
  O4        Gd        O7                 70.2(4)      1_555  .      1_565  N
  O4        Gd        O7                 76.0(4)      1_555  .     -1_555  N
  O5        Gd        O6                 79.4(5)     -1_565  .    101_555  N
  O5        Gd        O7                 83.7(5)     -1_565  .      1_565  N
  O5        Gd        O7                 97.3(4)     -1_565  .     -1_555  N
  O6        Gd        O7                158.1(4)    101_555  .      1_565  N
  O6        Gd        O7                 90.9(4)    101_555  .     -1_555  N
  O7        Gd        O7                 77.6(4)      1_565  .     -1_555  N
  Ge1       Ge1       Ge2              99.58(11)      2_555  .      1_555  N
  O1        Ge1       O2                120.8(7)      1_555  .      1_555  N
  O1        Ge1       O3                111.9(7)      1_555  .      1_555  N
  O1        Ge1       O4                116.8(6)      1_555  .      1_555  N
  O2        Ge1       O3                104.9(6)      1_555  .      1_555  N
  O2        Ge1       O4                100.6(6)      1_555  .      1_555  N
  O3        Ge1       O4                 99.1(5)      1_555  .      1_555  N
  O4        Ge2       O5                105.6(5)      1_555  .      1_555  N
  O4        Ge2       O6                101.6(5)      1_555  .      1_555  N
  O4        Ge2       O7                109.7(6)      1_555  .      1_555  N
  O5        Ge2       O6                120.4(5)      1_555  .      1_555  N
  O5        Ge2       O7                112.2(6)      1_555  .      1_555  N
  O6        Ge2       O7                106.5(6)      1_555  .      1_555  N

#==============================================================================
# 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
"external Si standard"

_diffrn_ambient_temperature       298
_diffrn_source                    "sealed X-ray tube"
_diffrn_source_target             Cu
_diffrn_source_type               "PHILIPS PW 2283/20"
_diffrn_measurement_device_type   "transmission diffractometer Stadi-P (STOE)"
_diffrn_detector                  "position sensitive detector"
_diffrn_detector_type             "linear mini-PSD (STOE)"
       # make or model of detector

_pd_meas_scan_method              step       # 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        
"STOE Powder Software Package (STOE, Germany)"
_computing_data_reduction         
"STOE Powder Software Package (STOE, Germany)"

# 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   "Primary, curved Ge 111"

# 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           260
_pd_instr_dist_mono/spec          130
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          220

# 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               7       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               0.1       # 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.
"powder on Mylar film"

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

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






# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2021-05-26T14:27|BA2GD2GE4O13_phase1|Chufarov||
           99.15(7)
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   36.741 #2(GV)   =   -9.966 #3(GW)   =   23.427
 #4(GP)   =    0.000 #5(LX)   =    0.890 #6(LY)   =    9.121
 #7(S/L)  =   0.0230 #8(H/L)  =   0.0230
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     3.73 #12(ptec)=    -0.36 #13(sfec)=     0.00
 #14(L11) =    0.002 #15(L22) =   -0.096 #16(L33) =   -0.012
 #17(L12) =   -0.034 #18(L13) =    0.009 #19(L23) =   -0.012
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00100
     
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
  Ba   8.0          0.000    0.000
 20.3361 3.21600 19.2970 0.27560 10.8880 20.2073 2.69590 167.202 2.77310 
  International_Tables_Vol_C
  Gd   8.0          0.000    0.000
 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545 101.398 2.41960 
  International_Tables_Vol_C
  Ge  16.0          0.000    0.000
 16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 
  International_Tables_Vol_C
  O   52.0          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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.8
_diffrn_radiation_wavelength           1.54056
_diffrn_radiation_type                 'Cu K\a~1~'
_pd_proc_ls_prof_R_factor              0.0121
_pd_proc_ls_prof_wR_factor             0.0157
_pd_proc_ls_prof_wR_expected           0.0130
_refine_ls_R_Fsqd_factor               0.03286

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    5441.79     2:   -3128.01     3:    581.177     4:   -639.397    
      5:    163.432     6:    1.67445     7:   -41.3967     8:    36.4321    
      9:   -17.9492    10:   0.150193    11:    16.1933    12:   -8.05023    
     13:    3.86292    14:   -6.72102    15:    5.53851    16:    7.00158    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.15744E-01     0.0000    
Correction is refined.
;
_exptl_absorpt_correction_T_min        0.94963
_exptl_absorpt_correction_T_max        0.97600
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_info_datetime                 2021-05-26T14:27:23
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              119.98
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              4.96973
_pd_proc_2theta_range_max              119.94973
_pd_proc_2theta_range_inc              0.02

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  9803.0     0.0001020   9889.56738   9889.57129
  9825.0     0.0001018   9885.00195   9885.00488
  9728.0     0.0001028   9880.44727   9880.45020
  9922.0     0.0001008   9875.90332   9875.90723
  9916.0     0.0001008   9871.37207   9871.37500
  9983.0     0.0001002   9866.85156   9866.85449
  9654.0     0.0001036   9862.34180   9862.34473
  9791.0     0.0001021   9857.84375   9857.84570
  9903.0     0.0001010   9853.35645   9853.35840
  9713.0     0.0001030   9848.87988   9848.88281
  9831.0     0.0001017   9844.41504   9844.41699
  9933.0     0.0001007   9839.96094   9839.96289
  9861.0     0.0001014   9835.51660   9835.51855
  9861.0     0.0001014   9831.08398   9831.08496
  9732.0     0.0001028   9826.66113   9826.66309
  9783.0     0.0001022   9822.25000   9822.25098
  9588.0     0.0001043   9817.84863   9817.84961
  9806.0     0.0001020   9813.45801   9813.45898
  9828.0     0.0001018   9809.07715   9809.07812
  9872.0     0.0001013   9804.70703   9804.70801
  9756.0     0.0001025   9800.34668   9800.34766
  9779.0     0.0001023   9795.99707   9795.99805
  9863.0     0.0001014   9791.65723   9791.65820
  9625.0     0.0001039   9787.32812   9787.32812
  9837.0     0.0001017   9783.00781   9783.00879
  9856.0     0.0001015   9778.69824   9778.69824
  9634.0     0.0001038   9774.39844   9774.39844
  9827.0     0.0001018   9770.10742   9770.10742
  9792.0     0.0001021   9765.82715   9765.82715
  9643.0     0.0001037   9761.55566   9761.55566
  9684.0     0.0001033   9757.29492   9757.29395
  9711.0     0.0001030   9753.04199   9753.04199
  9878.0     0.0001012   9748.79980   9748.79883
  9841.0     0.0001016   9744.56641   9744.56543
  9836.0     0.0001017   9740.34180   9740.34082
  9715.0     0.0001029   9736.12695   9736.12598
  9670.0     0.0001034   9731.92090   9731.91992
  9832.0     0.0001017   9727.72461   9727.72266
  9628.0     0.0001039   9723.53613   9723.53516
  9736.0     0.0001027   9719.35742   9719.35645
  9791.0     0.0001021   9715.18750   9715.18555
  9747.0     0.0001026   9711.02539   9711.02441
  9871.0     0.0001013   9706.87305   9706.87109
  9751.0     0.0001026   9702.72949   9702.72754
  9770.0     0.0001024   9698.59375   9698.59180
  9704.0     0.0001031   9694.46680   9694.46484
  9500.0     0.0001053   9690.34766   9690.34570
  9720.0     0.0001029   9686.23828   9686.23633
  9582.0     0.0001044   9682.13574   9682.13379
  9652.0     0.0001036   9678.04199   9678.04004
  9611.0     0.0001040   9673.95703   9673.95410
  9576.0     0.0001044   9669.87891   9669.87695
  9769.0     0.0001024   9665.80957   9665.80762
  9680.0     0.0001033   9661.74805   9661.74609
  9689.0     0.0001032   9657.69434   9657.69238
  9541.0     0.0001048   9653.64941   9653.64648
  9652.0     0.0001036   9649.61035   9649.60840
  9733.0     0.0001027   9645.58105   9645.57812
  9627.0     0.0001039   9641.55762   9641.55566
  9582.0     0.0001044   9637.54297   9637.54004
  9712.0     0.0001030   9633.53516   9633.53223
  9714.0     0.0001029   9629.53516   9629.53223
  9666.0     0.0001035   9625.54199   9625.54004
  9532.0     0.0001049   9621.55664   9621.55371
  9766.0     0.0001024   9617.57812   9617.57520
  9584.0     0.0001043   9613.60742   9613.60449
  9653.0     0.0001036   9609.64258   9609.64062
  9446.0     0.0001059   9605.68652   9605.68359
  9669.0     0.0001034   9601.73633   9601.73340
  9608.0     0.0001041   9597.79297   9597.79004
  9599.0     0.0001042   9593.85742   9593.85449
  9610.0     0.0001041   9589.92773   9589.92480
  9450.0     0.0001058   9586.00488   9586.00195
  9690.0     0.0001032   9582.08887   9582.08594
  9718.0     0.0001029   9578.17969   9578.17676
  9563.0     0.0001046   9574.27637   9574.27344
  9773.0     0.0001023   9570.38086   9570.37793
  9539.0     0.0001048   9566.49023   9566.48730
  9624.0     0.0001039   9562.60645   9562.60352
  9517.0     0.0001051   9558.72949   9558.72656
  9435.0     0.0001060   9554.85840   9554.85547
  9620.0     0.0001040   9550.99414   9550.99023
  9530.0     0.0001049   9547.13477   9547.13184
  9436.0     0.0001060   9543.28223   9543.27930
  9511.0     0.0001051   9539.43555   9539.43262
  9510.0     0.0001052   9535.59473   9535.59082
  9611.0     0.0001040   9531.75977   9531.75684
  9667.0     0.0001034   9527.93066   9527.92676
  9801.0     0.0001020   9524.10742   9524.10449
  9526.0     0.0001050   9520.29004   9520.28613
  9554.0     0.0001047   9516.47754   9516.47363
  9571.0     0.0001045   9512.67090   9512.66797
  9440.0     0.0001059   9508.87012   9508.86719
  9527.0     0.0001050   9505.07520   9505.07129
  9468.0     0.0001056   9501.28516   9501.28125
  9538.0     0.0001048   9497.50000   9497.49707
  9720.0     0.0001029   9493.72070   9493.71680
  9676.0     0.0001033   9489.94629   9489.94238
  9466.0     0.0001056   9486.17773   9486.17383
  9540.0     0.0001048   9482.41309   9482.41016
  9584.0     0.0001043   9478.65527   9478.65137
  9603.0     0.0001041   9474.90039   9474.89746
  9370.0     0.0001067   9471.15137   9471.14844
  9457.0     0.0001057   9467.40820   9467.40430
  9475.0     0.0001055   9463.66895   9463.66504
  9497.0     0.0001053   9459.93457   9459.93164
  9484.0     0.0001054   9456.20508   9456.20117
  9599.0     0.0001042   9452.48047   9452.47656
  9434.0     0.0001060   9448.75977   9448.75586
  9379.0     0.0001066   9445.04395   9445.04004
  9447.0     0.0001059   9441.33301   9441.32910
  9399.0     0.0001064   9437.62598   9437.62207
  9496.0     0.0001053   9433.92383   9433.91992
  9414.0     0.0001062   9430.22559   9430.22168
  9258.0     0.0001080   9426.53125   9426.52832
  9608.0     0.0001041   9422.84180   9422.83887
  9425.0     0.0001061   9419.15625   9419.15332
  9461.0     0.0001057   9415.47559   9415.47266
  9584.0     0.0001043   9411.79883   9411.79492
  9324.0     0.0001073   9408.12500   9408.12207
  9400.0     0.0001064   9404.45703   9404.45312
  9648.0     0.0001036   9400.79102   9400.78809
  9325.0     0.0001072   9397.13086   9397.12695
  9398.0     0.0001064   9393.47266   9393.46973
  9409.0     0.0001063   9389.81934   9389.81641
  9417.0     0.0001062   9386.16992   9386.16602
  9421.0     0.0001061   9382.52344   9382.52051
  9389.0     0.0001065   9378.88086   9378.87793
  9402.0     0.0001064   9375.24219   9375.23926
  9466.0     0.0001056   9371.60742   9371.60352
  9235.0     0.0001083   9367.97461   9367.97168
  9393.0     0.0001065   9364.34668   9364.34375
  9244.0     0.0001082   9360.72168   9360.71875
  9215.0     0.0001085   9357.09961   9357.09668
  9369.0     0.0001067   9353.48145   9353.47852
  9384.0     0.0001066   9349.86621   9349.86328
  9357.0     0.0001069   9346.25488   9346.25195
  9282.0     0.0001077   9342.64648   9342.64355
  9381.0     0.0001066   9339.04004   9339.03711
  9320.0     0.0001073   9335.43848   9335.43555
  9348.0     0.0001070   9331.83887   9331.83594
  9268.0     0.0001079   9328.24219   9328.23926
  9329.0     0.0001072   9324.64844   9324.64551
  9346.0     0.0001070   9321.05762   9321.05469
  9322.0     0.0001073   9317.46973   9317.46777
  9264.0     0.0001079   9313.88477   9313.88184
  9271.0     0.0001079   9310.30273   9310.29980
  9416.0     0.0001062   9306.72363   9306.72070
  9308.0     0.0001074   9303.14648   9303.14453
  9246.0     0.0001082   9299.57227   9299.56934
  9388.0     0.0001065   9296.00098   9295.99805
  9385.0     0.0001066   9292.43164   9292.42969
  9304.0     0.0001075   9288.86523   9288.86230
  9372.0     0.0001067   9285.30078   9285.29883
  9267.0     0.0001079   9281.73926   9281.73730
  9182.0     0.0001089   9278.17969   9278.17773
  9383.0     0.0001066   9274.62305   9274.62109
  9377.0     0.0001066   9271.06836   9271.06641
  9177.0     0.0001090   9267.51660   9267.51367
  9193.0     0.0001088   9263.96582   9263.96387
  9207.0     0.0001086   9260.41895   9260.41602
  9354.0     0.0001069   9256.87207   9256.87012
  9293.0     0.0001076   9253.32910   9253.32617
  9273.0     0.0001078   9249.78711   9249.78516
  9316.0     0.0001073   9246.24707   9246.24512
  9203.0     0.0001087   9242.70996   9242.70801
  9318.0     0.0001073   9239.17383   9239.17188
  9185.0     0.0001089   9235.64062   9235.63867
  9356.0     0.0001069   9232.10840   9232.10645
  9240.0     0.0001082   9228.57812   9228.57617
  9183.0     0.0001089   9225.05078   9225.04785
  9312.0     0.0001074   9221.52344   9221.52148
  9286.0     0.0001077   9217.99902   9217.99707
  9091.0     0.0001100   9214.47656   9214.47363
  8977.0     0.0001114   9210.95508   9210.95312
  9091.0     0.0001100   9207.43457   9207.43262
  9188.0     0.0001088   9203.91699   9203.91504
  9156.0     0.0001092   9200.40039   9200.39844
  9306.0     0.0001075   9196.88477   9196.88281
  9204.0     0.0001086   9193.37109   9193.36914
  9258.0     0.0001080   9189.85938   9189.85742
  9295.0     0.0001076   9186.34863   9186.34668
  9151.0     0.0001093   9182.83887   9182.83691
  9112.0     0.0001097   9179.33105   9179.32910
  9109.0     0.0001098   9175.82422   9175.82227
  9190.0     0.0001088   9172.31836   9172.31738
  9231.0     0.0001083   9168.81445   9168.81250
  9131.0     0.0001095   9165.31152   9165.31055
  9134.0     0.0001095   9161.80957   9161.80859
  9182.0     0.0001089   9158.30957   9158.30762
  9173.0     0.0001090   9154.80957   9154.80859
  9216.0     0.0001085   9151.31152   9151.30957
  9180.0     0.0001089   9147.81445   9147.81250
  9135.0     0.0001095   9144.31738   9144.31641
  9176.0     0.0001090   9140.82227   9140.82129
  9082.0     0.0001101   9137.32812   9137.32617
  9227.0     0.0001084   9133.83496   9133.83301
  8978.0     0.0001114   9130.34180   9130.34082
  9310.0     0.0001074   9126.85059   9126.84961
  8973.0     0.0001114   9123.36035   9123.35840
  9176.0     0.0001090   9119.87012   9119.86914
  9237.0     0.0001083   9116.38086   9116.37988
  9210.0     0.0001086   9112.89258   9112.89160
  9076.0     0.0001102   9109.40527   9109.40332
  9198.0     0.0001087   9105.91797   9105.91699
  8905.0     0.0001123   9102.43164   9102.43066
  9101.0     0.0001099   9098.94629   9098.94531
  9045.0     0.0001106   9095.46191   9095.46094
  8975.0     0.0001114   9091.97754   9091.97656
  9009.0     0.0001110   9088.49414   9088.49316
  9176.0     0.0001090   9085.01074   9085.00977
  9130.0     0.0001095   9081.52832   9081.52734
  9085.0     0.0001101   9078.04590   9078.04492
  9027.0     0.0001108   9074.56445   9075.09375
  9040.0     0.0001106   9071.08301   9071.63867
  9199.0     0.0001087   9067.60254   9068.18457
  9069.0     0.0001103   9064.12207   9064.73340
  9117.0     0.0001097   9060.64258   9061.28516
  8935.0     0.0001119   9057.16309   9057.83887
  9033.0     0.0001107   9053.68359   9054.39746
  9052.0     0.0001105   9050.20508   9050.95898
  8981.0     0.0001113   9046.72656   9047.52246
  8982.0     0.0001113   9043.24805   9044.09277
  8993.0     0.0001112   9039.77051   9040.66504
  9075.0     0.0001102   9036.29297   9037.24414
  8997.0     0.0001111   9032.81543   9033.82910
  9005.0     0.0001110   9029.33789   9030.41992
  8983.0     0.0001113   9025.86035   9027.01855
  8959.0     0.0001116   9022.38379   9023.62695
  8852.0     0.0001130   9018.90625   9020.24512
  9074.0     0.0001102   9015.42969   9016.87402
  9090.0     0.0001100   9011.95312   9013.51660
  9197.0     0.0001087   9008.47559   9010.17578
  8958.0     0.0001116   9005.00000   9006.85352
  8917.0     0.0001121   9001.52246   9003.55664
  8882.0     0.0001126   8998.04688   9000.29199
  8866.0     0.0001128   8994.56934   8997.07520
  9105.0     0.0001098   8991.09375   8993.94434
  8843.0     0.0001131   8987.61621   8990.98340
  8979.0     0.0001114   8984.13965   8988.35840
  8759.0     0.0001142   8980.66309   8986.36523
  8907.0     0.0001123   8977.18555   8985.44141
  8964.0     0.0001116   8973.70898   8986.13672
  8943.0     0.0001118   8970.23145   8988.99902
  9016.0     0.0001109   8966.75391   8994.45020
  8939.0     0.0001119   8963.27734   9002.69434
  9017.0     0.0001109   8959.79883   9013.77441
  8874.0     0.0001127   8956.32129   9027.70703
  9042.0     0.0001106   8952.84277   9044.64551
  8911.0     0.0001122   8949.36523   9065.01660
  9093.0     0.0001100   8945.88574   9089.66602
  9050.0     0.0001105   8942.40723   9120.07422
  9024.0     0.0001108   8938.92871   9158.67578
  9316.0     0.0001073   8935.44824   9209.13184
  9148.0     0.0001093   8931.96875   9275.93945
  9314.0     0.0001074   8928.48926   9362.25879
  9350.0     0.0001070   8925.00879   9465.30957
  9663.0     0.0001035   8921.52734   9570.93359
  9527.0     0.0001050   8918.04688   9652.04785
  9744.0     0.0001026   8914.56543   9675.95996
  9538.0     0.0001048   8911.08301   9620.77539
  9435.0     0.0001060   8907.60156   9493.52637
  9426.0     0.0001061   8904.11816   9330.89160
  9243.0     0.0001082   8900.63477   9175.62988
  8914.0     0.0001122   8897.15137   9055.16992
  8899.0     0.0001124   8893.66797   8976.33105
  8890.0     0.0001125   8890.18359   8931.45898
  8825.0     0.0001133   8886.69824   8908.12891
  8993.0     0.0001112   8883.21289   8895.95996
  8747.0     0.0001143   8879.72656   8888.68457
  8904.0     0.0001123   8876.24023   8883.31445
  8960.0     0.0001116   8872.75391   8878.67285
  8931.0     0.0001120   8869.26562   8874.34766
  8837.0     0.0001132   8865.77832   8870.20117
  8993.0     0.0001112   8862.28906   8866.17773
  8797.0     0.0001137   8858.79980   8862.24512
  8917.0     0.0001121   8855.31055   8858.38379
  8871.0     0.0001127   8851.82031   8854.57910
  8942.0     0.0001118   8848.32910   8850.82031
  8894.0     0.0001124   8844.83789   8847.09766
  8771.0     0.0001140   8841.34570   8843.40527
  8799.0     0.0001136   8837.85352   8839.73828
  8813.0     0.0001135   8834.36035   8836.09180
  8553.0     0.0001169   8830.86621   8832.46191
  8916.0     0.0001122   8827.37109   8828.84863
  8892.0     0.0001125   8823.87695   8825.24609
  8791.0     0.0001138   8820.38086   8821.65430
  8859.0     0.0001129   8816.88379   8818.07227
  8747.0     0.0001143   8813.38672   8814.49805
  8606.0     0.0001162   8809.88867   8810.92969
  8798.0     0.0001137   8806.39062   8807.36816
  8786.0     0.0001138   8802.89160   8803.81055
  8824.0     0.0001133   8799.39160   8800.25684
  8963.0     0.0001116   8795.89160   8796.70898
  8797.0     0.0001137   8792.38965   8793.16309
  8856.0     0.0001129   8788.88770   8789.62012
  8877.0     0.0001127   8785.38477   8786.08008
  8707.0     0.0001149   8781.88184   8782.54199
  8865.0     0.0001128   8778.37793   8779.00488
  8717.0     0.0001147   8774.87305   8775.47070
  8576.0     0.0001166   8771.36719   8771.93652
  8696.0     0.0001150   8767.86133   8768.40430
  8704.0     0.0001149   8764.35449   8764.87305
  8738.0     0.0001144   8760.84570   8761.34277
  8708.0     0.0001148   8757.33789   8757.33789
  8611.0     0.0001161   8753.82812   8753.82910
  8795.0     0.0001137   8750.31836   8750.31836
  8596.0     0.0001163   8746.80762   8746.80859
  8695.0     0.0001150   8743.29590   8743.29688
  8715.0     0.0001147   8739.78320   8739.78418
  8718.0     0.0001147   8736.27051   8736.27148
  8760.0     0.0001142   8732.75684   8732.75684
  8849.0     0.0001130   8729.24219   8729.24316
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  2879.0     0.0003473   2595.74658   2886.97754
  2909.0     0.0003438   2594.13892   2906.40332
  2889.0     0.0003461   2592.53149   2924.05908
  2947.0     0.0003393   2590.92334   2938.39502
  2952.0     0.0003388   2589.31641   2948.09595
  2909.0     0.0003438   2587.70874   2951.99805
  2823.0     0.000354    2586.10205   2949.15356
  2835.0     0.000353    2584.49536   2939.54419
  2922.0     0.0003422   2582.88940   2923.84790
  2841.0     0.000352    2581.28320   2903.36963
  2822.0     0.000354    2579.67847   2879.77148
  2904.0     0.0003444   2578.07397   2854.75342
  2833.0     0.000353    2576.46948   2829.85596
  2867.0     0.0003488   2574.86646   2806.34473
  2848.0     0.000351    2573.26343   2785.19214
  2767.0     0.000361    2571.66162   2767.09766
  2711.0     0.000369    2570.06030   2752.48120
  2766.0     0.000362    2568.46045   2741.54004
  2725.0     0.000367    2566.86084   2734.23657
  2809.0     0.000356    2565.26294   2730.35352
  2792.0     0.000358    2563.66626   2729.50366
  2769.0     0.000361    2562.07007   2731.17969
  2762.0     0.000362    2560.47559   2734.71729
  2773.0     0.000361    2558.88184   2739.38428
  2687.0     0.000372    2557.29028   2744.37329
  2847.0     0.000351    2555.69946   2748.84375
  2779.0     0.000360    2554.11060   2752.05371
  2753.0     0.000363    2552.52368   2753.48145
  2752.0     0.000363    2550.93750   2752.95190
  2846.0     0.000351    2549.35352   2750.42505
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  2721.0     0.000368    2535.18823   2733.90576
  2769.0     0.000361    2533.62549   2734.27563
  2690.0     0.000372    2532.06616   2733.47559
  2745.0     0.000364    2530.50879   2730.75269
  2742.0     0.000365    2528.95483   2725.70825
  2777.0     0.000360    2527.40332   2718.24414
  2764.0     0.000362    2525.85547   2708.61304
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  2744.0     0.000364    2518.16235   2648.21753
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  2751.0     0.000364    2515.10962   2628.18701
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  2630.0     0.000380    2512.07178   2614.52637
  2663.0     0.000376    2510.55908   2610.35327
  2593.0     0.000386    2509.05005   2608.10498
  2683.0     0.000373    2507.54565   2607.83569
  2595.0     0.000385    2506.04517   2609.56641
  2590.0     0.000386    2504.54956   2613.29443
  2614.0     0.000383    2503.05811   2618.97510
  2567.0     0.000390    2501.57178   2626.61499
  2598.0     0.000385    2500.09033   2635.85352
  2651.0     0.000377    2498.61304   2646.54590
  2551.0     0.000392    2497.14136   2658.34717
  2682.0     0.000373    2495.67432   2670.78687
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  2723.0     0.000367    2492.75684   2695.08740
  2720.0     0.000368    2491.30664   2705.52515
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  2810.0     0.000356    2485.56250   2723.53076
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  2757.0     0.000363    2482.72681   2716.27563
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  2696.0     0.000371    2479.91724   2698.90112
  2785.0     0.000359    2478.52246   2687.07056
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  2558.0     0.000391    2474.38013   2646.73682
  2543.0     0.000393    2473.01343   2634.05615
  2604.0     0.000384    2471.65503   2622.70288
  2629.0     0.000380    2470.30322   2612.99243
  2557.0     0.000391    2468.95996   2605.04419
  2662.0     0.000376    2467.62402   2599.02881
  2600.0     0.000385    2466.29712   2594.80591
  2612.0     0.000383    2464.97803   2592.19043
  2640.0     0.000379    2463.66675   2590.99292
  2590.0     0.000386    2462.36499   2590.94019
  2577.0     0.000388    2461.07129   2591.86670
  2711.0     0.000369    2459.78687   2593.64355
  2595.0     0.000385    2458.51123   2596.17114
  2577.0     0.000388    2457.24536   2599.36914
  2545.0     0.000393    2455.98828   2602.96240
  2584.0     0.000387    2454.74121   2607.10449
  2626.0     0.000381    2453.50439   2611.39136
  2572.0     0.000389    2452.27661   2615.48315
  2645.0     0.000378    2451.05957   2618.93677
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  2615.0     0.000382    2447.47046   2620.78613
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  2614.0     0.000383    2445.13257   2611.19458
  2593.0     0.000386    2443.97998   2603.01025
  2616.0     0.000382    2442.83911   2592.99878
  2627.0     0.000381    2441.70996   2581.65845
  2618.0     0.000382    2440.59277   2569.50171
  2548.0     0.000392    2439.48755   2557.02148
  2568.0     0.000389    2438.39478   2544.63208
  2533.0     0.000395    2437.31421   2532.66748
  2451.0     0.000408    2436.24683   2521.37109
  2521.0     0.000397    2435.19238   2510.91479
  2544.0     0.000393    2434.15063   2501.37964
  2485.0     0.000402    2433.12256   2492.81836
  2471.0     0.000405    2432.10791   2485.25952
  2473.0     0.000404    2431.10742   2478.61841
  2482.0     0.000403    2430.12061   2472.85376
  2489.0     0.000402    2429.14819   2467.96973
  2410.0     0.000415    2428.18994   2463.70435
  2517.0     0.000397    2427.24731   2460.06958
  2431.0     0.000411    2426.31909   2457.02563
  2408.0     0.000415    2425.40601   2454.35156
  2496.0     0.000401    2424.50879   2452.03784
  2467.0     0.000405    2423.62671   2450.00830
  2447.0     0.000409    2422.76099   2448.20874
  2420.0     0.000413    2421.91113   2446.58765
  2414.0     0.000414    2421.07812   2445.10474
  2331.0     0.000429    2420.26172   2443.88013
  2509.0     0.000399    2419.46191   2442.61768
  2548.0     0.000392    2418.67993   2441.46143
  2389.0     0.000419    2417.91479   2440.41724
  2488.0     0.000402    2417.16772   2439.49780
  2386.0     0.000419    2416.43872   2438.72314
  2383.0     0.000420    2415.72803   2438.19336
  2485.0    .            .            .
_pd_meas_number_of_points              5750
_pd_proc_number_of_points              5750

_reflns_number_total                   898
_reflns_limit_h_min                    0
_reflns_limit_h_max                    14
_reflns_limit_k_min                    0
_reflns_limit_k_max                    6
_reflns_limit_l_min                    -20
_reflns_limit_l_max                    18
_reflns_d_resolution_high              0.890
_reflns_d_resolution_low               8.687
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
