# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AG2MOO4_C4H10_publ
_database_code_depnum_ccdc_archive 'CCDC 1423196'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_pd_block_id                     2015-07-31T18:51|AG2MOO4_C4H10|Icamira|Rigaku

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2015-07-31T18:51

#=============================================================================
# 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               1
_pd_prep_pressure                1
_pd_prep_temperature             333
_pd_char_colour                  brown
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     11
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     'oval rods'
_chemical_name_systematic        xx
_chemical_name_common            'silver molybdate'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        xx
_symmetry_space_group_name_Hall  ?
_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    6.169
_exptl_crystal_density_meas      6.169
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298
_cell_special_details            xx
_geom_special_details            xx

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from D:/Trabalhos de Parceria/Em andamento/Laecio/Ag2MoO4-solvente'
_cell_length_a                   9.3177(4)
_cell_length_b                   9.3177(4)
_cell_length_c                   9.3177(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     808.96(1)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m Z'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x+1/4,+y+1/4,-z
5 -z,+x+1/4,+y+1/4
6 +y+1/4,-z,+x+1/4
7 -z+1/4,+x+1/2,-y+3/4
8 -y+3/4,-z+1/4,+x+1/2
9 +y+1/2,-z+1/4,-x+3/4
10 -x+3/4,+y+1/2,-z+1/4
11 -z+1/4,-x+3/4,+y+1/2
12 +x+1/2,-y+3/4,-z+1/4
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y+1/4,+x+1/4,-z
17 -z,+y+1/4,+x+1/4
18 +x+1/4,-z,+y+1/4
19 -z+1/4,+y+1/2,-x+3/4
20 -x+3/4,-z+1/4,+y+1/2
21 +x+1/2,-z+1/4,-y+3/4
22 -y+3/4,+x+1/2,-z+1/4
23 -z+1/4,-y+3/4,+x+1/2
24 +y+1/2,-x+3/4,-z+1/4
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x+3/4,-y+3/4,+z
-5 +z,-x+3/4,-y+3/4
-6 -y+3/4,+z,-x+3/4
-7 +z+3/4,-x+1/2,+y+1/4
-8 +y+1/4,+z+3/4,-x+1/2
-9 -y+1/2,+z+3/4,+x+1/4
-10 +x+1/4,-y+1/2,+z+3/4
-11 +z+3/4,+x+1/4,-y+1/2
-12 -x+1/2,+y+1/4,+z+3/4
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y+3/4,-x+3/4,+z
-17 +z,-y+3/4,-x+3/4
-18 -x+3/4,+z,-y+3/4
-19 +z+3/4,-y+1/2,+x+1/4
-20 +x+1/4,+z+3/4,-y+1/2
-21 -x+1/2,+z+3/4,+y+1/4
-22 +y+1/4,-x+1/2,+z+3/4
-23 +z+3/4,+y+1/4,-x+1/2
-24 -y+1/2,+x+1/4,+z+3/4
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x+1/4,+y+3/4,-z+1/2
105 -z,+x+3/4,+y+3/4
106 +y+1/4,-z+1/2,+x+3/4
107 -z+1/4,+x,-y+1/4
108 -y+3/4,-z+3/4,+x
109 +y+1/2,-z+3/4,-x+1/4
110 -x+3/4,+y,-z+3/4
111 -z+1/4,-x+1/4,+y
112 +x+1/2,-y+1/4,-z+3/4
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y+1/4,+x+3/4,-z+1/2
117 -z,+y+3/4,+x+3/4
118 +x+1/4,-z+1/2,+y+3/4
119 -z+1/4,+y,-x+1/4
120 -x+3/4,-z+3/4,+y
121 +x+1/2,-z+3/4,-y+1/4
122 -y+3/4,+x,-z+3/4
123 -z+1/4,-y+1/4,+x
124 +y+1/2,-x+1/4,-z+3/4
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x+3/4,-y+1/4,+z+1/2
-105 +z,-x+1/4,-y+1/4
-106 -y+3/4,+z+1/2,-x+1/4
-107 +z+3/4,-x,+y+3/4
-108 +y+1/4,+z+1/4,-x
-109 -y+1/2,+z+1/4,+x+3/4
-110 +x+1/4,-y,+z+1/4
-111 +z+3/4,+x+3/4,-y
-112 -x+1/2,+y+3/4,+z+1/4
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y+3/4,-x+1/4,+z+1/2
-117 +z,-y+1/4,-x+1/4
-118 -x+3/4,+z+1/2,-y+1/4
-119 +z+3/4,-y,+x+3/4
-120 +x+1/4,+z+1/4,-y
-121 -x+1/2,+z+1/4,+y+3/4
-122 +y+1/4,-x,+z+1/4
-123 +z+3/4,+y+3/4,-x
-124 -y+1/2,+x+3/4,+z+1/4
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+3/4,+y+1/4,-z+1/2
205 -z+1/2,+x+1/4,+y+3/4
206 +y+3/4,-z,+x+3/4
207 -z+3/4,+x+1/2,-y+1/4
208 -y+1/4,-z+1/4,+x
209 +y,-z+1/4,-x+1/4
210 -x+1/4,+y+1/2,-z+3/4
211 -z+3/4,-x+3/4,+y
212 +x,-y+3/4,-z+3/4
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+3/4,+x+1/4,-z+1/2
217 -z+1/2,+y+1/4,+x+3/4
218 +x+3/4,-z,+y+3/4
219 -z+3/4,+y+1/2,-x+1/4
220 -x+1/4,-z+1/4,+y
221 +x,-z+1/4,-y+1/4
222 -y+1/4,+x+1/2,-z+3/4
223 -z+3/4,-y+3/4,+x
224 +y,-x+3/4,-z+3/4
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/4,-y+3/4,+z+1/2
-205 +z+1/2,-x+3/4,-y+1/4
-206 -y+1/4,+z,-x+1/4
-207 +z+1/4,-x+1/2,+y+3/4
-208 +y+3/4,+z+3/4,-x
-209 -y,+z+3/4,+x+3/4
-210 +x+3/4,-y+1/2,+z+1/4
-211 +z+1/4,+x+1/4,-y
-212 -x,+y+1/4,+z+1/4
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/4,-x+3/4,+z+1/2
-217 +z+1/2,-y+3/4,-x+1/4
-218 -x+1/4,+z,-y+1/4
-219 +z+1/4,-y+1/2,+x+3/4
-220 +x+3/4,+z+3/4,-y
-221 -x,+z+3/4,+y+3/4
-222 +y+3/4,-x+1/2,+z+1/4
-223 +z+1/4,+y+1/4,-x
-224 -y,+x+1/4,+z+1/4
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+3/4,+y+3/4,-z
305 -z+1/2,+x+3/4,+y+1/4
306 +y+3/4,-z+1/2,+x+1/4
307 -z+3/4,+x,-y+3/4
308 -y+1/4,-z+3/4,+x+1/2
309 +y,-z+3/4,-x+3/4
310 -x+1/4,+y,-z+1/4
311 -z+3/4,-x+1/4,+y+1/2
312 +x,-y+1/4,-z+1/4
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+3/4,+x+3/4,-z
317 -z+1/2,+y+3/4,+x+1/4
318 +x+3/4,-z+1/2,+y+1/4
319 -z+3/4,+y,-x+3/4
320 -x+1/4,-z+3/4,+y+1/2
321 +x,-z+3/4,-y+3/4
322 -y+1/4,+x,-z+1/4
323 -z+3/4,-y+1/4,+x+1/2
324 +y,-x+1/4,-z+1/4
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/4,-y+1/4,+z
-305 +z+1/2,-x+1/4,-y+3/4
-306 -y+1/4,+z+1/2,-x+3/4
-307 +z+1/4,-x,+y+1/4
-308 +y+3/4,+z+1/4,-x+1/2
-309 -y,+z+1/4,+x+1/4
-310 +x+3/4,-y,+z+3/4
-311 +z+1/4,+x+3/4,-y+1/2
-312 -x,+y+3/4,+z+3/4
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/4,-x+1/4,+z
-317 +z+1/2,-y+1/4,-x+3/4
-318 -x+1/4,+z+1/2,-y+3/4
-319 +z+1/4,-y,+x+1/4
-320 +x+3/4,+z+1/4,-y+1/2
-321 -x,+z+1/4,+y+1/4
-322 +y+3/4,-x,+z+3/4
-323 +z+1/4,+y+3/4,-x+1/2
-324 -y,+x+3/4,+z+3/4

# 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
Ag Ag1 0.5 0.5 0.5 1.0 Uiso 0.02098 16
Mo Mo1 0.125 0.125 0.125 1.0 Uiso 0.01138 8
O O1 0.23064 0.23064 0.23064 1.0 Uiso 0.01946 32

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ag2 Mo O4'
_chemical_formula_weight         375.67
_cell_formula_units_Z            8

# 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
Ag1 O1 2.522770(10) . 4_556 N
Ag1 O1 2.522770(10) . 5_655 N
Ag1 O1 2.522770(10) . 6_565 N
Ag1 O1 2.522770(10) . -4_555 N
Ag1 O1 2.522770(10) . -5_555 N
Ag1 O1 2.522770(10) . -6_555 N
Mo1 O1 1.70489 . 1_555 N
Mo1 O1 1.70489 . 107_555 N
Mo1 O1 1.70489 . 111_555 N
Mo1 O1 1.70489 . -105_544 N
O1 Ag1 2.522770(10) . -4_555 N
O1 Ag1 2.522770(10) . -5_555 N
O1 Ag1 2.522770(10) . -6_555 N
O1 Mo1 1.70489 . 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 Mo1 O1 109.47120(10) 1_555 . 107_443 N
O1 Mo1 O1 109.47120(30) 1_555 . 111_443 N
O1 Mo1 O1 109.47120(10) 1_555 . -105_454 N
O1 Mo1 O1 109.47120(10) 107_443 . 111_443 N
O1 Mo1 O1 109.47120(30) 107_443 . -105_454 N
O1 Mo1 O1 109.47120(10) 111_443 . -105_454 N

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

_exptl_special_details           
; ?
;

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

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

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

_diffrn_ambient_temperature      298
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_pd_meas_scan_method             disp
_pd_meas_special_details         
;  ?
;

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

# 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     Jade

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

_diffrn_radiation_monochromator  Jade

# 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
Ag 16.0 0.000 0.000 19.1812 0.64618 15.9719 7.19123 5.27475 21.7326 0.35753
66.1147 5.21572 International_Tables_Vol_C
Mo 8.0 0.000 0.000 17.8871 1.03649 11.1750 8.48061 6.57891 0.05888 0.0000
0.0000 0.34494 International_Tables_Vol_C
O 32.0 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 CuK\a 1
1.544300 0.500 CuK\a 2
_refine_ls_R_factor_all          0.0854
_refine_ls_wR_factor_gt          0.1273
_refine_ls_R_factor_gt           0.0922
_refine_ls_R_Fsqd_factor         0.04395
_refine_ls_goodness_of_fit_ref   1.38

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:    28.5031     2:    10.8927     3:   -1.07917     4:    1.68410    
      5:    4.90954     6:  -0.324328     7:    2.41679     8:   0.381408    
      9:   0.391313    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  14 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)   =    0.000 #2(GV)   =   33.958 #3(GW)   =   -1.960
 #4(GP)   =    0.000 #5(LX)   =    3.916 #6(ptec) =    -1.88
 #7(trns) =    -0.39 #8(shft) =   2.6867 #9(sfec) =     0.00
 #10(S/L) =   0.0514 #11(H/L) =   0.0357 #12(eta) =   1.0000
 #13(S400 ) =  0.0E+00 #14(S220 ) =  5.0E-04
 Peak tails are ignored  where the intensity is below 0.0000 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00000
_pd_proc_info_datetime           2015-07-31T18:51:51
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        110.0
_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
30.0 0.03333 22.50769 22.54852
29.0 0.03448 22.44795 22.48896
27.0 0.0370 22.38847 22.42967
32.0 0.03125 22.32926 22.37064
14.0 0.0714 22.27031 22.31188
18.0 0.0556 22.21162 22.25338
32.0 0.03125 22.15319 22.19514
26.0 0.0385 22.09503 22.13717
28.0 0.0357 22.03712 22.07945
17.0 0.0588 21.97947 22.02200
27.0 0.0370 21.92208 21.96481
16.0 0.0625 21.86495 21.90788
34.0 0.02941 21.80807 21.88106
20.0 0.0500 21.75146 21.82470
18.0 0.0556 21.69509 21.76859
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416.0 0.002404 13.58611 376.04355
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5.0 0.2000 14.74688 15.18138
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9.0 0.1111 14.95929 15.42931
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11.0 0.0909 14.99577 15.47246
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11.0 0.0909 15.03254 15.51613
11.0 0.0909 15.04486 15.53081
25.0 0.0400 15.05722 15.54554
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12.0 0.0833 15.08202 15.57518
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18.0 0.0556 15.13202 15.63519
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14.0 0.0714 15.20793 15.72701
15.0 0.0667 15.22069 15.74253
27.0 0.0370 15.23348 15.75811
17.0 0.0588 15.24630 15.77376
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20.0 0.0500 15.31083 15.85290
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24.0 0.0417 15.33685 15.88501
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7.0 0.1429 15.37609 15.93365
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11.0 0.0909 15.41558 15.98289
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14.0 0.0714 15.45532 16.03272
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18.0 0.0556 15.48194 16.06629
19.0 0.0526 15.49530 16.08318
26.0 0.0385 15.50868 16.10014
13.0 0.0769 15.52209 16.11716
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15.0 0.0667 15.54898 16.15143
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19.0 0.0526 15.58952 16.20337
17.0 0.0588 15.60308 16.22083
12.0 0.0833 15.61667 16.23837
28.0 0.0357 15.63028 16.25598
28.0 0.0357 15.64392 16.27367
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20.0 0.0500 15.82347 16.51087
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22.0 0.0455 15.86547 16.56764
29.0 0.03448 15.87952 16.58674
17.0 0.0588 15.89359 16.60594
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19.0 0.0526 15.99270 16.74303
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23.0 0.0435 16.12167 16.92679
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11.0 0.0909 16.16503 16.99011
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23.0 0.0435 16.19404 17.03295
22.0 0.0455 16.20857 17.05456
28.0 0.0357 16.22312 17.07630
22.0 0.0455 16.23770 17.09818
11.0 0.0909 16.25229 17.12018
16.0 0.0625 16.26690 17.14233
26.0 0.0385 16.28153 17.16462
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11.0 0.0909 16.31084 17.20964
17.0 0.0588 16.32553 17.23238
17.0 0.0588 16.34024 17.25526
18.0 0.0556 16.35496 17.27830
25.0 0.0400 16.36971 17.30151
25.0 0.0400 16.38447 17.32486
21.0 0.0476 16.39924 17.34838
24.0 0.0417 16.41404 17.37209
9.0 0.1111 16.42886 17.39595
24.0 0.0417 16.44369 17.42000
17.0 0.0588 16.45853 17.44422
22.0 0.0455 16.47341 17.46864
18.0 0.0556 16.48829 17.49323
19.0 0.0526 16.50319 17.51803
17.0 0.0588 16.51811 17.54301
18.0 0.0556 16.53304 17.56821
20.0 0.0500 16.54800 17.59360
14.0 0.0714 16.56297 17.61921
16.0 0.0625 16.57796 17.64503
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19.0 0.0526 16.62301 17.72386
16.0 0.0625 16.63807 17.75061
17.0 0.0588 16.65313 17.77760
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9.0 0.1111 16.68331 17.83234
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23.0 0.0435 16.72870 17.91646
13.0 0.0769 16.74386 17.94507
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21.0 0.0476 16.77423 18.00316
29.0 0.03448 16.78944 18.03267
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26.0 0.0385 16.81990 18.09267
25.0 0.0400 16.83515 18.12317
23.0 0.0435 16.85041 18.15401
23.0 0.0435 16.86569 18.18522
19.0 0.0526 16.88099 18.21681
19.0 0.0526 16.89630 18.24876
16.0 0.0625 16.91161 18.28112
15.0 0.0667 16.92695 18.31388
22.0 0.0455 16.94231 18.34706
16.0 0.0625 16.95767 18.38067
23.0 0.0435 16.97305 18.41473
21.0 0.0476 16.98844 18.44925
26.0 0.0385 17.00384 18.48424
26.0 0.0385 17.01926 18.51972
22.0 0.0455 17.03469 18.55572
21.0 0.0476 17.05013 18.59224
19.0 0.0526 17.06559 18.62930
17.0 0.0588 17.08106 18.66692
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27.0 0.0370 17.11204 18.74394
25.0 0.0400 17.12755 18.78338
25.0 0.0400 17.14307 18.82346
30.0 0.03333 17.15860 18.86422
27.0 0.0370 17.17415 18.90568
15.0 0.0667 17.18970 18.94786
25.0 0.0400 17.20527 18.99078
24.0 0.0417 17.22085 19.03449
13.0 0.0769 17.23645 19.07901
22.0 0.0455 17.25205 19.12438
14.0 0.0714 17.26767 19.17062
15.0 0.0667 17.28330 19.21778
20.0 0.0500 17.29894 19.26588
11.0 0.0909 17.31459 19.31497
35.0 0.02857 17.33025 19.36510
21.0 0.0476 17.34592 19.41631
25.0 0.0400 17.36161 19.46863
20.0 0.0500 17.37730 19.52213
24.0 0.0417 17.39300 19.57686
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21.0 0.0476 17.42445 19.69020
31.0 0.03226 17.44018 19.74893
22.0 0.0455 17.45593 19.80914
25.0 0.0400 17.47169 19.87088
15.0 0.0667 17.48746 19.93422
31.0 0.03226 17.50324 19.99926
23.0 0.0435 17.51903 20.06605
22.0 0.0455 17.53482 20.13471
20.0 0.0500 17.55063 20.20532
23.0 0.0435 17.56645 20.27799
17.0 0.0588 17.58228 20.35280
30.0 0.03333 17.59812 20.42991
27.0 0.0370 17.61396 20.50940
23.0 0.0435 17.62982 20.59142
23.0 0.0435 17.64568 20.67611
24.0 0.0417 17.66155 20.76361
23.0 0.0435 17.67744 20.85410
19.0 0.0526 17.69333 20.94773
17.0 0.0588 17.70923 21.04471
29.0 0.03448 17.72514 21.14522
20.0 0.0500 17.74106 21.24949
31.0 0.03226 17.75698 21.35774
23.0 0.0435 17.77292 21.47023
25.0 0.0400 17.78886 21.58722
18.0 0.0556 17.80481 21.70903
32.0 0.03125 17.82077 21.83595
25.0 0.0400 17.83674 21.96834
32.0 0.03125 17.85271 22.10658
21.0 0.0476 17.86870 22.25107
31.0 0.03226 17.88469 22.40227
23.0 0.0435 17.90069 22.56067
20.0 0.0500 17.91670 22.72678
20.0 0.0500 17.93271 22.90122
25.0 0.0400 17.94874 23.08461
25.0 0.0400 17.96477 23.27768
27.0 0.0370 17.98080 23.48120
25.0 0.0400 17.99685 23.69604
22.0 0.0455 18.01290 23.92317
18.0 0.0556 18.02896 24.16364
21.0 0.0476 18.04502 24.41864
33.0 0.03030 18.06109 24.68951
23.0 0.0435 18.07717 24.97771
37.0 0.02703 18.09325 25.28491
38.0 0.02632 18.10934 25.61300
22.0 0.0455 18.12544 25.96410
31.0 0.03226 18.14155 26.34060
34.0 0.02941 18.15765 26.74524
27.0 0.0370 18.17377 27.18115
24.0 0.0417 18.18990 27.65194
37.0 0.02703 18.20603 28.16430
24.0 0.0417 18.22216 28.71791
31.0 0.03226 18.23830 29.32097
34.0 0.02941 18.25445 29.98003
25.0 0.0400 18.27060 30.70291
25.0 0.0400 18.28676 31.49886
29.0 0.03448 18.30292 32.38031
33.0 0.03030 18.31909 33.35823
38.0 0.02632 18.33526 34.45049
29.0 0.03448 18.35144 35.67771
38.0 0.02632 18.36763 37.06593
36.0 0.02778 18.38382 38.64857
43.0 0.02326 18.40001 40.46953
35.0 0.02857 18.41621 42.58850
57.0 0.01754 18.43242 45.09256
47.0 0.02128 18.44862 48.12870
69.0 0.01449 18.46484 51.99002
58.0 0.01724 18.48106 57.27390
82.0 0.01220 18.49728 65.02421
79.0 0.01266 18.51351 76.67195
118.0 0.00847 18.52974 93.50806
101.0 0.00990 18.54598 115.72741
131.0 0.00763 18.56222 144.49306
155.0 0.00645 18.57846 180.18202
207.0 0.00483 18.59471 220.52371
240.0 0.00417 18.61096 268.68253
323.0 0.003096 18.62722 321.69003
397.0 0.002519 18.64348 381.98474
418.0 0.002392 18.65974 449.07489
504.0 0.001984 18.67601 524.20184
625.0 0.001600 18.69228 609.43268
729.0 0.001372 18.70856 706.13977
867.0 0.001153 18.72484 817.97510
1072.0 0.000933 18.74112 948.92194
1214.0 0.000824 18.75740 1105.11365
1474.0 0.000678 18.77369 1298.46716
1805.0 0.000554 18.78998 1542.85840
2010.0 0.000498 18.80628 1858.79492
2610.0 0.000383 18.82257 2238.65674
2999.0 0.0003334 18.83887 2613.76001
3178.0 0.0003147 18.85518 2817.48901
3048.0 0.0003281 18.87148 2670.80957
2620.0 0.000382 18.88779 2258.00781
2017.0 0.000496 18.90410 1833.93677
1573.0 0.000636 18.92042 1435.12500
1174.0 0.000852 18.93673 1014.26788
699.0 0.001431 18.95305 647.96967
396.0 0.002525 18.96937 401.11435
241.0 0.00415 18.98569 260.95615
144.0 0.00694 19.00202 187.67784
95.0 0.01053 19.01835 147.66832
72.0 0.01389 19.03468 122.67493
54.0 0.01852 19.05100 105.08691
66.0 0.01515 19.06734 91.88538
56.0 0.01786 19.08367 81.63858
70.0 0.01429 19.10001 73.50552
37.0 0.02703 19.11635 66.93395
36.0 0.02778 19.13269 61.54337
55.0 0.01818 19.14903 57.06377
34.0 0.02941 19.16537 53.29893
47.0 0.02128 19.18172 50.10328
47.0 0.02128 19.19806 47.36692
26.0 0.0385 19.21441 45.00552
45.0 0.02222 19.23075 42.95345
36.0 0.02778 19.24710 41.15893
49.0 0.02041 19.26345 39.58074
33.0 0.03030 19.27981 38.18562
28.0 0.0357 19.29616 36.94655
38.0 0.02632 19.31251 35.84135
44.0 0.02273 19.32886 34.85169
53.0 0.01887 19.34521 33.96229
26.0 0.0385 19.36157 33.16034
32.0 0.03125 19.37793 32.43504
36.0 0.02778 19.39428 31.77721
36.0 0.02778 19.41064 31.17904
36.0 0.02778 19.42699 30.63378
28.0 0.0357 19.44335 30.13569
30.0 0.03333 19.45971 29.67973
34.0 0.02941 19.47606 29.26155
32.0 0.03125 19.49242 28.87737
32.0 0.03125 19.50878 28.52385
31.0 0.03226 19.52514 28.19806
39.0 0.02564 19.54149 27.89744
27.0 0.0370 19.55785 27.61969
26.0 0.0385 19.57420 27.36280
29.0 0.03448 19.59056 27.12497
40.0 0.02500 19.60692 26.90458
31.0 0.03226 19.62327 26.70020
31.0 0.03226 19.63963 26.51055
24.0 0.0417 19.65598 26.33446
32.0 0.03125 19.67234 26.17090
32.0 0.03125 19.68869 26.01891
33.0 0.03030 19.70504 25.87766
13.0 0.0769 19.72139 25.74636
29.0 0.03448 19.73774 25.62433
39.0 0.02564 19.75409 25.51092
22.0 0.0455 19.77044 25.40555
26.0 0.0385 19.78679 25.30769
25.0 0.0400 19.80313 25.21687
28.0 0.0357 19.81948 25.13263
28.0 0.0357 19.83582 25.05458
30.0 0.03333 19.85217 24.98234
26.0 0.0385 19.86851 24.92083
34.0 0.02941 19.88485 24.85922
28.0 0.0357 19.90119 24.80250
36.0 0.02778 19.91753 24.75037
39.0 0.02564 19.93386 24.70261
30.0 0.03333 19.95020 24.65898
44.0 0.02273 19.96652 24.61926
22.0 0.0455 19.98286 24.58589
33.0 0.03030 19.99919 24.55346
28.0 0.0357 20.01551 24.52442
30.0 0.03333 20.03184 24.49861
31.0 0.03226 20.04816 24.47589
40.0 0.02500 20.06448 24.45613
32.0 0.03125 20.08080 24.43920
28.0 0.0357 20.09712 24.42500
30.0 0.03333 20.11343 24.41342
30.0 0.03333 20.12974 24.40436
32.0 0.03125 20.14605 24.39773
29.0 0.03448 20.16236 24.39346
31.0 0.03226 20.17866 24.39145
25.0 0.0400 20.19496 24.39164
28.0 0.0357 20.21126 24.39397
29.0 0.03448 20.22756 24.39837
26.0 0.0385 20.24385 24.40479
24.0 0.0417 20.26014 24.41318
31.0 0.03226 20.27643 24.42349
30.0 0.03333 20.29272 24.43568
38.0 0.02632 20.30900 24.44970
29.0 0.03448 20.32528 24.46552
29.0 0.03448 20.34155 24.48312
26.0 0.0385 20.35783 24.50245
32.0 0.03125 20.37410 24.52350
30.0 0.03333 20.39037 24.54625
39.0 0.02564 20.40663 24.57066
26.0 0.0385 20.42289 24.59673
41.0 0.02439 20.43915 24.62444
37.0 0.02703 20.45540 24.65377
40.0 0.02500 20.47165 24.68473
29.0 0.03448 20.48790 24.71730
35.0 0.02857 20.50414 24.75148
26.0 0.0385 20.52038 24.78725
40.0 0.02500 20.53662 24.82464
31.0 0.03226 20.55285 24.86364
32.0 0.03125 20.56908 24.90425
34.0 0.02941 20.58530 24.94648
28.0 0.0357 20.60152 24.99033
21.0 0.0476 20.61774 25.03582
39.0 0.02564 20.63395 25.08297
35.0 0.02857 20.65017 25.13179
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54.0 0.01852 34.11971 38.32858
35.0 0.02857 34.14764 38.11876
40.0 0.02500 34.17570 37.93225
48.0 0.02083 34.20392 37.76613
46.0 0.02174 34.23231 37.61795
46.0 0.02174 34.26085 37.48553
40.0 0.02500 34.28955 37.36717
33.0 0.03030 34.31841 37.26127
39.0 0.02564 34.34743 37.16656
43.0 0.02326 34.37660 37.08184
45.0 0.02222 34.40594 37.00614
48.0 0.02083 34.43544 36.93861
44.0 0.02273 34.46510 36.87843
37.0 0.02703 34.49493 36.82497
36.0 0.02778 34.52492 36.77766
55.0 0.01818 34.55508 36.73593
45.0 0.02222 34.58538 36.69931
30.0 0.03333 34.61586 36.66747
37.0 0.02703 34.64651 36.63993
48.0 0.02083 34.67732 36.61643
37.0 0.02703 34.70831 36.59664
40.0 0.02500 34.73945 36.58033
40.0 0.02500 34.77077 36.56723
35.0 0.02857 34.80226 36.55717
36.0 0.02778 34.83391 36.54987
42.0 0.02381 34.86573 36.54520
38.0 0.02632 34.89773 36.54303
35.0 0.02857 34.92989 36.54313
35.0 0.02857 34.96222 36.54543
40.0 0.02500 34.99473 36.54982
42.0 0.02381 35.02741 36.55616
44.0 0.02273 35.06027 36.56433
33.0 0.03030 35.09329 36.57427
42.0 0.02381 35.12651 36.58590
39.0 0.02564 35.15988 36.59910
37.0 0.02703 35.19344 36.61385
33.0 0.03030 35.22715 36.63005
28.0 0.0357 35.26106 36.64764
48.0 0.02083 35.29516 36.66658
32.0 0.03125 35.32942 36.68682
54.0 0.01852 35.36386 36.70830
32.0 0.03125 35.39848 36.73098
52.0 0.01923 35.43330 36.75486
45.0 0.02222 35.46827 36.77984
32.0 0.03125 35.50343 36.80149
41.0 0.02439 35.53878 36.82866
46.0 0.02174 35.57431 36.85687
42.0 0.02381 35.61003 36.88609
43.0 0.02326 35.64592 36.91630
38.0 0.02632 35.68201 36.94751
35.0 0.02857 35.71827 36.97963
47.0 0.02128 35.75473 37.01275
46.0 0.02174 35.79136 37.04677
43.0 0.02326 35.82819 37.08171
40.0 0.02500 35.86521 37.11755
30.0 0.03333 35.90241 37.15209
40.0 0.02500 35.93981 37.18973
34.0 0.02941 35.97739 37.22824
26.0 0.0385 36.01517 37.26767
37.0 0.02703 36.05312 37.30793
42.0 0.02381 36.09129 37.34911
42.0 0.02381 36.12963 37.39115
44.0 0.02273 36.16817 37.43406
34.0 0.02941 36.20691 37.47787
44.0 0.02273 36.24583 37.52254
32.0 0.03125 36.28497 37.56814
48.0 0.02083 36.32428 37.61461
28.0 0.0357 36.36382 37.66201
44.0 0.02273 36.40352 37.71031
38.0 0.02632 36.44342 37.75954
40.0 0.02500 36.48355 37.80973
31.0 0.03226 36.52385 37.86085
36.0 0.02778 36.56437 37.91298
34.0 0.02941 36.60508 37.96608
39.0 0.02564 36.64600 38.02021
39.0 0.02564 36.68710 38.07536
41.0 0.02439 36.72843 38.13158
30.0 0.03333 36.76995 38.18887
34.0 0.02941 36.81166 38.24723
42.0 0.02381 36.85360 38.30680
39.0 0.02564 36.89573 38.36751
35.0 0.02857 36.93808 38.42944
44.0 0.02273 36.98061 38.49259
51.0 0.01961 37.02338 38.55703
44.0 0.02273 37.06633 38.62279
54.0 0.01852 37.10952 38.68994
32.0 0.03125 37.15289 38.75851
43.0 0.02326 37.19648 38.82852
29.0 0.03448 37.24028 38.90009
43.0 0.02326 37.28430 38.97320
51.0 0.01961 37.32853 39.04802
44.0 0.02273 37.37297 39.12454
52.0 0.01923 37.41763 39.20287
27.0 0.0370 37.46248 39.28307
33.0 0.03030 37.50756 39.36520
52.0 0.01923 37.55287 39.44945
27.0 0.0370 37.59838 39.53583
49.0 0.02041 37.64412 39.62448
46.0 0.02174 37.69006 39.71549
46.0 0.02174 37.73624 39.80904
37.0 0.02703 37.78263 39.90522
42.0 0.02381 37.82925 40.00416
44.0 0.02273 37.87607 40.10607
39.0 0.02564 37.92311 40.21109
33.0 0.03030 37.97040 40.31943
51.0 0.01961 38.01789 40.43125
48.0 0.02083 38.06562 40.54681
48.0 0.02083 38.11356 40.66633
38.0 0.02632 38.16175 40.79008
45.0 0.02222 38.21014 40.91832
54.0 0.01852 38.25878 41.05138
37.0 0.02703 38.30762 41.18962
48.0 0.02083 38.35670 41.33335
35.0 0.02857 38.40602 41.48306
45.0 0.02222 38.45555 41.63913
41.0 0.02439 38.50533 41.80211
49.0 0.02041 38.55533 41.97251
44.0 0.02273 38.60557 42.15099
39.0 0.02564 38.65604 42.33815
48.0 0.02083 38.70673 42.53477
43.0 0.02326 38.75768 42.74173
50.0 0.02000 38.80884 42.95991
44.0 0.02273 38.86026 43.19041
58.0 0.01724 38.91190 43.43432
62.0 0.01613 38.96380 43.69307
43.0 0.02326 39.01591 43.96804
55.0 0.01818 39.06828 44.26101
45.0 0.02222 39.12087 44.57384
37.0 0.02703 39.17370 44.90877
57.0 0.01754 39.22680 45.26830
37.0 0.02703 39.28011 45.65528
55.0 0.01818 39.33369 46.07306
39.0 0.02564 39.38749 46.52544
56.0 0.01786 39.44156 47.01696
55.0 0.01818 39.49585 47.55278
42.0 0.02381 39.55041 48.13900
52.0 0.01923 39.60519 48.78288
49.0 0.02041 39.66024 49.49296
69.0 0.01449 39.71554 50.27952
68.0 0.01471 39.77107 51.15482
65.0 0.01538 39.82687 52.13399
58.0 0.01724 39.88290 53.23562
66.0 0.01515 39.93921 54.48390
71.0 0.01408 39.99574 55.91140
67.0 0.01493 40.05253 57.56541
71.0 0.01408 40.10960 59.51959
79.0 0.01266 40.16690 61.89524
84.0 0.01190 40.22447 64.89802
84.0 0.01190 40.28228 68.87449
104.0 0.00962 40.34037 74.39085
97.0 0.01031 40.39870 82.32480
128.0 0.00781 40.45731 93.94618
133.0 0.00752 40.51616 110.94093
136.0 0.00735 40.57526 135.31808
186.0 0.00538 40.63465 169.14491
186.0 0.00538 40.69428 214.08891
253.0 0.00395 40.75420 270.80838
337.0 0.002967 40.81436 338.28961
432.0 0.002315 40.87480 413.23138
569.0 0.001757 40.93549 489.51611
642.0 0.001558 40.99647 557.88354
636.0 0.001572 41.05769 606.56744
618.0 0.001618 41.11919 624.53125
576.0 0.001736 41.18096 607.14081
488.0 0.002049 41.24299 559.29059
422.0 0.002370 41.30532 492.15680
346.0 0.002890 41.36789 417.55573
273.0 0.00366 41.43076 344.81027
244.0 0.00410 41.49387 280.18625
190.0 0.00526 41.55727 227.27174
201.0 0.00498 41.62096 187.55293
157.0 0.00637 41.68491 161.06181
177.0 0.00565 41.74914 147.02913
162.0 0.00617 41.81364 144.41124
147.0 0.00680 41.87845 152.17245
185.0 0.00541 41.94350 169.28455
192.0 0.00521 42.00886 194.50035
201.0 0.00498 42.07447 226.00815
262.0 0.00382 42.14038 261.06641
331.0 0.003021 42.20658 295.67712
361.0 0.002770 42.27304 324.46487
367.0 0.002725 42.33982 341.35422
330.0 0.003030 42.40686 341.74414
317.0 0.003155 42.47420 325.15231
266.0 0.00376 42.54181 295.50336
254.0 0.00394 42.60973 258.67859
195.0 0.00513 42.67793 220.06786
172.0 0.00581 42.74640 183.59402
125.0 0.00800 42.81519 151.67891
112.0 0.00893 42.88425 125.45992
114.0 0.00877 42.95362 105.06753
81.0 0.01235 43.02328 89.93884
72.0 0.01389 43.09324 79.13844
75.0 0.01333 43.16348 71.63225
81.0 0.01235 43.23400 66.47585
77.0 0.01299 43.30486 62.90994
70.0 0.01429 43.37598 60.38057
54.0 0.01852 43.44744 58.51411
54.0 0.01852 43.51917 57.07354
59.0 0.01695 43.59122 55.91507
54.0 0.01852 43.66356 54.95311
43.0 0.02326 43.73621 54.13649
65.0 0.01538 43.80914 53.43309
48.0 0.02083 43.88238 52.82160
46.0 0.02174 43.95595 52.28681
54.0 0.01852 44.02981 51.81701
55.0 0.01818 44.10399 51.40306
41.0 0.02439 44.17846 51.03736
43.0 0.02326 44.25327 50.71371
46.0 0.02174 44.32835 50.42686
54.0 0.01852 44.40378 50.17239
44.0 0.02273 44.47948 49.94652
49.0 0.02041 44.55551 49.74603
36.0 0.02778 44.63187 49.56818
44.0 0.02273 44.70853 49.41057
56.0 0.01786 44.78552 49.27114
48.0 0.02083 44.86280 49.14807
50.0 0.02000 44.94044 49.03981
44.0 0.02273 45.01836 48.94495
49.0 0.02041 45.09660 48.86228
49.0 0.02041 45.17519 48.79077
46.0 0.02174 45.25408 48.72941
55.0 0.01818 45.33331 48.67738
43.0 0.02326 45.41284 48.63395
48.0 0.02083 45.49272 48.59837
52.0 0.01923 45.57291 48.57011
48.0 0.02083 45.65343 48.54861
45.0 0.02222 45.73426 48.53336
49.0 0.02041 45.81543 48.52392
44.0 0.02273 45.89695 48.51994
41.0 0.02439 45.97877 48.52100
45.0 0.02222 46.06096 48.52680
43.0 0.02326 46.14345 48.53703
46.0 0.02174 46.22630 48.55149
42.0 0.02381 46.30944 48.56984
44.0 0.02273 46.39296 48.59191
45.0 0.02222 46.47679 48.61745
31.0 0.03226 46.56095 48.64631
49.0 0.02041 46.64548 48.67838
57.0 0.01754 46.73032 48.71338
52.0 0.01923 46.81554 48.75130
40.0 0.02500 46.90106 48.79189
43.0 0.02326 46.98697 48.83513
36.0 0.02778 47.07317 48.88083
54.0 0.01852 47.15972 48.92896
38.0 0.02632 47.24665 48.97947
43.0 0.02326 47.33390 49.03217
38.0 0.02632 47.42152 49.08711
35.0 0.02857 47.50946 49.14416
45.0 0.02222 47.59779 49.20332
46.0 0.02174 47.68643 49.26451
51.0 0.01961 47.77545 49.32774
38.0 . . .
_pd_meas_number_of_points        5001
_pd_proc_number_of_points        5001
_reflns_number_total             72
_reflns_limit_h_min              1
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              0
_reflns_limit_l_max              6
_reflns_d_resolution_high        0.951
_reflns_d_resolution_low         5.380
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
