# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_PWO_publ
_database_code_depnum_ccdc_archive 'CCDC 2366700'
loop_
_audit_author_name
_audit_author_address
'Donghui Jo'
;KRICT
South Korea
;
_audit_update_record             
;
2024-06-29 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;

_pd_block_id                     2024-06-23T23:58|PWO|Jo|PAL_2D

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2024-06-23T23:58

#=============================================================================
# 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          0.02
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     81
_refine_ls_goodness_of_fit_all   3.60
_refine_ls_number_restraints     50
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        zeolite
_chemical_name_common            'As-made PST-21 (134TMP)'
_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  '-P 2ybc'

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   PWO
_cell_length_a                   9.3494(15)
_cell_length_b                   11.9607(34)
_cell_length_c                   11.0756(31)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.013(22)
_cell_angle_gamma                90.0
_cell_volume                     1236.8(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-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
Si Si1 0.1587(8) 0.4044(7) 0.2222(7) 1.0 Uiso 0.01 4
Si Si2 0.0865(8) 0.8273(6) 0.4677(7) 1.0 Uiso 0.01 4
Si Si3 0.1436(8) 0.1646(7) 0.3260(7) 1.0 Uiso 0.01 4
Si Si4 0.3259(8) 0.4888(7) 0.0016(8) 1.0 Uiso 0.01 4
Si Si5 0.0462(9) 0.5772(6) 0.3904(7) 1.0 Uiso 0.01 4
O O1 0.1533(7) 0.5092(5) 0.3100(6) 1.0 Uiso 0.01 4
O O2 0.0084(6) 0.3834(7) 0.1438(5) 1.0 Uiso 0.01 4
O O3 0.1943(9) 0.2912(4) 0.2991(7) 1.0 Uiso 0.01 4
O O4 0.2835(7) 0.4275(7) 0.1266(5) 1.0 Uiso 0.01 4
O O5 0.7629(6) 0.3953(5) 0.0107(9) 1.0 Uiso 0.01 4
O O6 0.0066(6) 0.1650(8) 0.4123(5) 1.0 Uiso 0.01 4
O O7 0.1134(9) 0.6960(4) 0.4378(8) 1.0 Uiso 0.01 4
O O8 0.2717(7) 0.0937(5) 0.3911(6) 1.0 Uiso 0.01 4
O O9 0.0940(7) 0.1071(7) 0.1981(5) 1.0 Uiso 0.01 4
O O10 0.5 0.0 0.5 1.0 Uiso 0.01 2
O O11 0.0 0.0 0.0 1.0 Uiso 0.01 2
N N1 0.573(6) 0.389(5) 0.402(5) 0.5 Uiso 0.01 4
C C2 0.569(6) 0.501(5) 0.375(5) 0.5 Uiso 0.01 4
C C3 0.513(6) 0.579(5) 0.455(5) 0.5 Uiso 0.01 4
C C4 0.460(6) 0.540(5) 0.564(5) 0.5 Uiso 0.01 4
C C5 0.464(6) 0.425(6) 0.589(5) 0.5 Uiso 0.01 4
C C6 0.521(6) 0.351(5) 0.507(6) 0.5 Uiso 0.01 4
C Cm1 0.633(7) 0.312(6) 0.316(7) 0.5 Uiso 0.01 4
C Cm3 0.513(7) 0.701(5) 0.421(7) 0.5 Uiso 0.01 4
C Cm4 0.398(7) 0.617(7) 0.656(6) 0.5 Uiso 0.01 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 N0.50 O10 Si5'
_chemical_formula_weight         355.47
_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
Si1 O1 1.589(10) . 1_555 N
Si1 O2 1.632(10) . 1_555 N
Si1 O3 1.624(10) . 1_555 N
Si1 O4 1.639(10) . 1_555 N
Si2 O2 1.627(10) . 2_555 N
Si2 O5 1.633(9) . 2_655 N
Si2 O6 1.629(10) . -1_566 N
Si2 O7 1.627(9) . 1_555 N
Si3 O3 1.620(10) . 1_555 N
Si3 O6 1.637(10) . 1_555 N
Si3 O8 1.607(10) . 1_555 N
Si3 O9 1.621(10) . 1_555 N
Si4 O4 1.634(10) . 1_555 N
Si4 O5 1.617(10) . -1_665 N
Si4 O8 1.632(10) . -2_554 N
Si4 O10 1.635(7) . 2_655 N
Si5 O1 1.597(10) . 1_555 N
Si5 O7 1.630(9) . 1_555 N
Si5 O9 1.634(10) . 2_555 N
Si5 O11 1.602(8) . 2_555 N
N1 C2 1.3636(4) . 1_555 N
N1 C6 1.36352(33) . 1_555 N
N1 Cm1 1.46479(29) . 1_555 N
C2 C3 1.40385(27) . 1_555 N
C3 C4 1.41447(35) . 1_555 N
C3 Cm3 1.5045(4) . 1_555 N
C4 C5 1.4006(4) . 1_555 N
C4 Cm4 1.50905(30) . 1_555 N
C5 C6 1.39421(27) . 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
C2 N1 C6 120.5375(35) 1_555 . 1_555 N
C2 N1 Cm1 118.904(15) 1_555 . 1_555 N
C6 N1 Cm1 120.559(18) 1_555 . 1_555 N
N1 C2 C3 121.160(15) 1_555 . 1_555 N
C2 C3 C4 118.785(18) 1_555 . 1_555 N
C2 C3 Cm3 119.020(16) 1_555 . 1_555 N
C4 C3 Cm3 122.1949(26) 1_555 . 1_555 N
C3 C4 C5 118.794(4) 1_555 . 1_555 N
C3 C4 Cm4 123.141(18) 1_555 . 1_555 N
C5 C4 Cm4 118.064(15) 1_555 . 1_555 N
C4 C5 C6 120.174(15) 1_555 . 1_555 N
N1 C6 C5 120.547(18) 1_555 . 1_555 N

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

_exptl_special_details           
; ?
;

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

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

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

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_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
Si 20.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
O 40.0 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
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 16.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           synchrotron
_pd_proc_ls_prof_R_factor        0.0352
_pd_proc_ls_prof_wR_factor       0.0451
_pd_proc_ls_prof_wR_expected     0.0162
_refine_ls_R_Fsqd_factor         0.06588

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    2614.28     2:   -897.075     3:   -42.5785     4:    172.057    
      5:   -274.523     6:   -38.9368     7:    562.107     8:   -474.324    
      9:    171.497    10:    47.7374    11:   -246.064    12:    132.104    
     13:    23.4931    14:   -88.0879    
;

_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  21 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)   = -127.509 #3(GW)   =   21.747
 #4(GP)   =    2.297 #5(LX)   =   11.561 #6(ptec) =     0.97
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0110 #11(H/L) =   0.0110 #12(eta) =   0.0000
 #13(S400 ) =  5.2E-02 #14(S040 ) =  0.0E+00 #15(S004 ) =  0.0E+00
 #16(S220 ) =  6.9E-01 #17(S202 ) =  1.6E-01 #18(S022 ) =  1.7E+00
 #19(S301 ) =  2.0E-02 #20(S103 ) =  4.4E-02 #21(S121 ) = -7.1E-01
 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           2024-06-23T23:58:46
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        2.9875
_pd_meas_2theta_range_max        40.9875
_pd_meas_2theta_range_inc        0.025
_pd_proc_2theta_range_min        2.94405
_pd_proc_2theta_range_max        40.94405
_pd_proc_2theta_range_inc        0.025

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
3853.0 0.0 3986.61938 .
3847.0 0.0002599 3954.73682 3954.68677
3834.0 0.0002608 3923.30688 3923.25952
3826.0 0.0002614 3892.31177 3892.26733
3817.0 0.0002620 3861.73657 3861.69507
3799.0 0.0002632 3831.56616 3831.52734
3793.0 0.0002636 3801.78589 3801.74976
3779.0 0.0002646 3772.38354 3772.34985
3774.0 0.0002650 3743.34570 3743.31421
3755.0 0.0002663 3714.66089 3714.63159
3755.0 0.0002663 3686.31812 3686.29102
3747.0 0.0002669 3658.30713 3658.28198
3735.0 0.0002677 3630.61865 3630.59521
3727.0 0.0002683 3603.24292 3603.22144
3716.0 0.0002691 3576.17139 3576.15186
3709.0 0.0002696 3549.39771 3549.37964
3698.0 0.0002704 3522.91309 3680.30347
3698.0 0.0002704 3496.71240 3663.11963
3690.0 0.0002710 3470.78882 3647.00903
3679.0 0.0002718 3445.13623 3632.06226
3669.0 0.0002726 3419.75122 3618.38721
3657.0 0.0002734 3394.62769 3606.10791
3646.0 0.0002743 3369.76221 3595.37085
3638.0 0.0002749 3345.15137 3586.35059
3636.0 0.0002750 3320.79102 3579.25122
3637.0 0.0002750 3296.67993 3574.31836
3636.0 0.0002750 3272.81445 3571.84229
3645.0 0.0002743 3249.19287 3572.17480
3654.0 0.0002737 3225.81348 3575.73950
3678.0 0.0002719 3202.67505 3583.05298
3688.0 0.0002711 3179.77637 3594.74854
3715.0 0.0002692 3157.11719 3611.60986
3726.0 0.0002684 3134.69678 3634.61401
3745.0 0.0002670 3112.51465 3664.99243
3762.0 0.0002658 3090.57202 3704.31885
3794.0 0.0002636 3068.86816 3754.63062
3846.0 0.0002600 3047.40405 3818.64111
3914.0 0.0002555 3026.18091 3900.10742
4015.0 0.0002491 3005.19946 4004.55103
4141.0 0.0002415 2984.46069 4140.65039
4309.0 0.0002321 2963.96704 4322.75146
4523.0 0.0002211 2943.71924 4574.81738
4801.0 0.0002083 2923.71899 4968.38428
5245.0 0.0001907 2903.96899 5498.44385
5869.0 0.0001704 2884.47046 6277.76611
6838.0 0.0001462 2865.22632 7409.23145
8223.0 0.0001216 2846.23901 9004.82324
10287.0 0.0000972 2827.51001 11147.99805
12896.0 0.0000775 2809.04272 13809.90430
16201.0 0.0000617 2790.83936 16778.28711
19928.0 0.0000502 2772.90308 19793.30273
23068.0 0.0000434 2755.23657 22690.79102
25098.0 0.0000398 2737.84229 24994.34766
24834.0 0.0000403 2720.72314 25614.04102
22797.0 0.0000439 2703.88232 23769.39648
19195.0 0.0000521 2687.32300 20159.66797
15350.0 0.0000651 2671.04858 16130.57910
12016.0 0.0000832 2655.06104 12559.25781
9339.0 0.0001071 2639.36401 9761.90137
7537.0 0.0001327 2623.96069 7744.21094
6228.0 0.0001606 2608.85400 6372.58643
5378.0 0.0001859 2594.04736 5472.21045
4817.0 0.0002076 2579.54321 4884.80811
4475.0 0.0002235 2565.34521 4493.92334
4234.0 0.0002362 2551.45630 4226.15576
4070.0 0.0002457 2537.87915 4040.85083
3965.0 0.0002522 2524.61743 3918.34326
3908.0 0.0002559 2511.67358 3851.27002
3897.0 0.0002566 2499.05054 3839.31714
3922.0 0.0002550 2486.75146 3886.07495
4004.0 0.0002498 2474.77905 3996.65430
4143.0 0.0002414 2463.13623 4175.19238
4337.0 0.0002306 2451.82520 4421.82910
4588.0 0.0002180 2440.84912 4729.12939
4886.0 0.0002047 2430.21069 5078.60303
5221.0 0.0001915 2419.91187 5439.28516
5513.0 0.0001814 2409.95581 5770.32617
5761.0 0.0001736 2400.34448 6025.34473
5853.0 0.0001709 2391.07983 6155.44824
5788.0 0.0001728 2382.16479 6119.52930
5574.0 0.0001794 2373.60132 5908.10498
5245.0 0.0001907 2365.39160 5556.97412
4892.0 0.0002044 2357.53687 5129.14600
4522.0 0.0002211 2350.03955 4687.61182
4225.0 0.0002367 2342.90137 4271.72803
3966.0 0.0002521 2336.12402 3909.55859
3782.0 0.0002644 2329.70947 3613.48511
3642.0 0.0002746 2323.65820 3386.62769
3557.0 0.0002811 2317.97266 3226.70337
3500.0 0.0002857 2312.65332 2976.00195
3467.0 0.0002884 2307.70190 2946.30127
3454.0 0.0002895 2303.11938 2974.90649
3463.0 0.0002888 2298.90625 3064.03979
3489.0 0.0002866 2295.06421 3216.67041
3523.0 0.0002838 2291.59326 3432.09106
3564.0 0.0002806 2288.49438 3699.24658
3607.0 0.0002772 2285.76807 3991.09351
3639.0 0.0002748 2283.41479 4266.85254
3653.0 0.0002737 2281.43457 4477.73389
3646.0 0.0002743 2279.82813 4564.67139
3612.0 0.0002769 2278.59497 4478.51807
3552.0 0.0002815 2277.73560 4231.94043
3484.0 0.0002870 2277.24927 3899.14795
3400.0 0.0002941 2277.13647 3557.55811
3318.0 0.0003014 2277.39624 3254.41870
3237.0 0.0003089 2278.02808 3009.38013
3165.0 0.0003160 2279.03223 2824.76758
3100.0 0.0003226 2280.40674 2693.27295
3039.0 0.0003291 2282.15186 2603.41406
2990.0 0.0003344 2284.26611 2543.40161
2953.0 0.0003386 2286.74854 2503.39258
2916.0 0.0003429 2289.59790 2480.22534
2881.0 0.0003471 2292.81323 2461.55054
2852.0 0.0003506 2296.39307 2471.25488
2830.0 0.000353 2300.33594 2463.17456
2810.0 0.000356 2304.63989 2426.13550
2796.0 0.000358 2309.30347 2425.18555
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2436.0 0.000411 1960.23840 2538.36548
2430.0 0.000412 1957.36499 2533.17358
2425.0 0.000412 1954.49707 2525.96167
2420.0 0.000413 1951.63489 2516.74121
2416.0 0.000414 1948.77722 2505.63281
2409.0 0.000415 1945.92468 2492.91577
2399.0 0.000417 1943.07629 2479.13525
2389.0 0.000419 1940.23218 2464.81030
2381.0 0.000420 1937.39270 2450.80005
2374.0 0.000421 1934.55664 2437.29248
2371.0 0.000422 1931.72473 2425.25977
2372.0 0.000422 1928.89587 2414.23242
2376.0 0.000421 1926.07031 2404.57227
2384.0 0.000419 1923.24841 2396.43799
2395.0 0.000418 1920.42908 2389.65625
2406.0 0.000416 1917.61292 2384.12671
2416.0 0.000414 1914.79883 2379.45605
2422.0 0.000413 1911.98743 2375.31177
2422.0 0.000413 1909.17859 2370.53174
2418.0 0.000414 1906.37158 2366.10254
2410.0 0.000415 1903.56689 2361.22021
2399.0 0.000417 1900.76379 2355.58496
2386.0 0.000419 1897.96252 2349.29102
2373.0 0.000421 1895.16333 2342.43433
2360.0 0.000424 1892.36536 2335.30664
2347.0 0.000426 1889.56934 2327.63550
2336.0 0.000428 1886.77429 2319.62842
2322.0 0.000431 1883.98071 2311.36133
2308.0 0.000433 1881.18884 2302.66333
2294.0 0.000436 1878.39795 2293.46606
2281.0 0.000438 1875.60876 2283.64502
2267.0 0.000441 1872.82031 2272.97461
2252.0 0.000444 1870.03333 2261.76343
2237.0 0.000447 1867.24805 2250.05176
2225.0 0.000449 1864.46375 2238.08521
2210.0 0.000452 1861.68140 2226.08350
2195.0 0.000456 1858.90002 2214.38574
2179.0 0.000459 1856.12024 2203.03271
2165.0 0.000462 1853.34277 2192.36719
2150.0 0.000465 1850.56665 2182.22754
2136.0 0.000468 1847.79285 2172.85449
2124.0 0.000471 1845.02087 2164.41992
2113.0 0.000473 1842.25122 2156.76733
2102.0 0.000476 1839.48462 2149.98291
2093.0 0.000478 1836.72034 2144.04785
2085.0 0.000480 1833.95947 2138.99365
2078.0 0.000481 1831.20142 2134.84937
2072.0 0.000483 1828.44702 2131.65454
2070.0 0.000483 1825.69690 2129.62036
2073.0 0.000482 1822.95068 2129.17480
2076.0 0.000482 1820.20935 2130.70825
2080.0 0.000481 1817.47241 2134.81250
2085.0 0.000480 1814.74109 2141.70239
2092.0 0.000478 1812.01575 2152.11499
2100.0 0.000476 1809.29639 2164.26587
2107.0 0.000475 1806.58398 2174.87378
2110.0 0.000474 1803.87842 2179.47485
2115.0 0.000473 1801.18054 2175.25757
2119.0 0.000472 1798.49133 2164.57471
2121.0 0.000471 1795.81055 2151.78516
2124.0 0.000471 1793.13953 2140.25854
2128.0 0.000470 1790.47827 2130.57056
2134.0 0.000469 1787.82751 2122.09204
2136.0 0.000468 1785.18872 2114.05933
2136.0 0.000468 1782.56140 2105.80664
2132.0 0.000469 1779.94751 2097.48486
2128.0 0.000470 1777.34656 2089.22388
2120.0 0.000472 1774.75989 2081.61060
2111.0 0.000474 1772.18896 2075.23608
2103.0 0.000476 1769.63342 2070.47583
2096.0 0.000477 1767.09509 2067.70947
2092.0 0.000478 1764.57410 2066.87036
2090.0 0.000478 1762.07178 2067.75806
2090.0 0.000478 1759.58936 2070.74097
2091.0 0.000478 1757.12695 2075.13989
2095.0 0.000477 1754.68665 2080.49316
2100.0 0.000476 1752.26831 2086.32227
2106.0 0.000475 1749.87354 2091.92310
2111.0 0.000474 1747.50378 2097.39966
2116.0 0.000473 1745.15930 2102.31763
2121.0 0.000471 1742.84204 2106.40430
2122.0 0.000471 1740.55237 2109.57129
2120.0 0.000472 1738.29199 2110.99146
2116.0 0.000473 1736.06201 2110.84595
2110.0 0.000474 1733.86340 2109.22974
2102.0 0.000476 1731.69775 2106.33179
2091.0 0.000478 1729.56592 2102.56738
2080.0 0.000481 1727.46924 2098.25635
2070.0 0.000483 1725.40942 2093.62646
2062.0 0.000485 1723.38721 2088.80786
2055.0 0.000487 1721.40454 2083.93530
2051.0 0.000488 1719.46216 2079.11377
2048.0 0.000488 1717.56165 2074.34912
2047.0 0.000489 1715.70483 2069.73926
2048.0 0.000488 1713.89246 2065.18042
2048.0 0.000488 1712.12646 2060.54492
2049.0 0.000488 1710.40771 2056.26880
2053.0 0.000487 1708.73804 2052.03442
2054.0 0.000487 1707.11902 2047.80347
2054.0 0.000487 1705.55164 2043.60217
2054.0 0.000487 1704.03796 2039.48096
2052.0 0.000487 1702.57886 2035.48059
2048.0 0.000488 1701.17603 2031.64294
2045.0 0.000489 1699.83130 2028.05493
2040.0 0.000490 1698.54565 2024.83691
2037.0 0.000491 1697.32080 2022.09985
2035.0 0.000491 1696.15820 2019.92371
2033.0 0.000492 1695.05920 2018.36328
2032.0 0.000492 1694.02563 2017.68323
2032.0 0.000492 1693.05859 2017.75159
2034.0 0.000492 1692.15979 2018.61292
2037.0 0.000491 1691.33032 2020.25696
2042.0 0.000490 1690.57202 2022.47754
2047.0 0.000489 1689.88599 2025.47815
2051.0 0.000488 1689.27380 2028.90356
2053.0 0.000487 1688.73669 2032.44336
2053.0 0.000487 1688.27612 2035.90491
2054.0 0.000487 1687.89331 2039.10022
2054.0 0.000487 1687.58960 2041.90845
2055.0 0.000487 1687.36633 2044.36694
2055.0 0.000487 1687.22449 2046.43408
2056.0 0.000486 1687.16541 2048.32373
2057.0 0.000486 1687.19019 2050.23608
2059.0 0.000486 1687.29993 2052.26807
2064.0 0.000484 1687.49573 2054.61621
2068.0 0.000484 1687.77832 2057.28174
2077.0 0.000481 1688.14893 2060.41772
2087.0 0.000479 1688.60828 2063.77441
2099.0 0.000476 1689.15710 2067.51587
2113.0 0.000473 1689.79626 2071.17261
2129.0 0.000470 1690.52625 2074.72388
2146.0 0.000466 1691.34778 2078.01685
2160.0 0.000463 1692.26135 2080.96802
2173.0 0.000460 1693.26721 2083.21338
2184.0 0.000458 1694.36584 2084.81445
2190.0 0.000457 1695.55725 2085.75366
2190.0 0.000457 1696.84192 2086.09497
2186.0 0.000457 1698.21960 2085.94653
2180.0 0.000459 1699.68994 2085.43213
2171.0 0.000461 1701.25317 2084.66992
2161.0 0.000463 1702.90845 2083.70508
2151.0 0.000465 1704.65588 2082.72729
2140.0 0.000467 1706.49463 2081.54785
2133.0 0.000469 1708.42334 2080.33594
2126.0 0.000470 1710.44189 2079.09302
2118.0 0.000472 1712.54871 2077.82593
2113.0 0.000473 1714.74292 2076.49438
2108.0 0.000474 1717.02307 2075.07056
2103.0 0.000476 1719.38696 2073.57397
2098.0 0.000477 1721.83374 2071.93286
2092.0 0.000478 1724.36047 2070.11670
2086.0 0.000479 1726.96594 2068.11084
2083.0 0.000480 1729.64746 2065.98267
2078.0 0.000481 1732.40186 2063.79053
2073.0 0.000482 1735.22717 2060.90161
2068.0 0.000484 1738.11963 2058.78540
2062.0 0.000485 1741.07654 2056.95801
2055.0 0.000487 1744.09424 2055.29370
2047.0 0.000489 1747.16833 2053.91113
2042.0 0.000490 1750.29565 2052.81738
2034.0 0.000492 1753.47083 2051.95654
2028.0 0.000493 1756.69031 2051.28491
2023.0 0.000494 1759.94873 2050.68018
2018.0 0.000496 1763.24011 2049.67114
2013.0 0.000497 1766.56006 2048.40234
2010.0 0.000498 1769.90149 2047.02441
2008.0 0.000498 1773.25940 2045.68176
2009.0 0.000498 1776.62646 2044.65747
2011.0 0.000497 1779.99524 2044.12036
2015.0 0.000496 1783.35950 2044.15918
2018.0 0.000496 1786.71045 2044.79175
2019.0 0.000495 1790.04089 2046.03613
2021.0 0.000495 1793.34180 2047.99072
2024.0 0.000494 1796.60364 2050.51001
2025.0 0.000494 1799.81812 2053.63306
2026.0 0.000494 1802.97412 2057.28223
2026.0 0.000494 1806.06238 2061.33643
2028.0 0.000493 1809.07166 2065.63696
2030.0 0.000493 1811.98987 2070.05542
2032.0 0.000492 1814.80640 2074.38745
2034.0 0.000492 1817.50781 2078.54321
2038.0 0.000491 1820.08191 2082.37695
2043.0 0.000489 1822.51489 2085.81763
2046.0 0.000489 1824.79236 2088.80786
2049.0 0.000488 1826.90027 2091.32422
2053.0 0.000487 1828.82263 2093.38940
2056.0 0.000486 1830.54419 2095.08569
2062.0 0.000485 1832.04810 2096.53564
2067.0 0.000484 1833.31689 2097.87988
2072.0 0.000483 1834.33301 2099.23535
2075.0 0.000482 1835.07751 2100.78711
2078.0 0.000481 1835.53149 2102.57617
2081.0 0.000481 1835.67444 2104.76099
2081.0 0.000481 1835.48572 2107.35205
2080.0 0.000481 1834.94360 2110.37524
2078.0 0.000481 1834.02588 2113.38965
2077.0 0.000481 1832.70898 2117.07983
2079.0 0.000481 1830.96887 2120.84570
2080.0 0.000481 1828.78101 2124.39844
2083.0 0.000480 1826.11865 2127.35327
2086.0 0.000479 1822.95618 2129.23706
2092.0 0.000478 1819.26465 2129.52832
2097.0 0.000477 1815.01599 2127.76807
2100.0 0.000476 1810.18115 2123.71924
2100.0 0.000476 1804.72803 2117.42065
2101.0 0.000476 1798.62671 2109.14673
2101.0 0.000476 1791.84229 2099.23633
2100.0 0.000476 1784.34204 2088.02490
2099.0 0.000476 1776.09216 2075.80054
2096.0 0.000477 1767.05396 2062.80542
2092.0 0.000478 1757.19299 2049.24292
2087.0 0.000479 1746.46777 2035.25452
2083.0 0.000480 1734.83997 2020.92249
2078.0 0.000481 1722.27039 2006.27319
2072.0 0.000483 1708.71326 1991.29419
2065.0 0.000484 1694.12891 1975.98633
2059.0 0.000486 1678.46802 1960.43286
2055.0 0.000487 1661.68628 1944.86487
2052.0 . . .
_pd_meas_number_of_points        1521
_pd_proc_number_of_points        1521

_reflns_number_total             1288
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              -11
_reflns_limit_l_max              11
_reflns_d_resolution_high        1.001
_reflns_d_resolution_low         9.336
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

# start Validation Reply Form
_vrf_PLAT044_PWO_publ            
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     1.9092 Check
RESPONSE: The crystal density has not been experimentally measured.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PWW_publ
_database_code_depnum_ccdc_archive 'CCDC 2366701'
loop_
_audit_author_name
_audit_author_address
'Donghui Jo'
;KRICT
South Korea
;
_audit_update_record             
;
2024-06-29 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;

_pd_block_id                     2024-02-05T22:44|PWW|Jo|PAL_5A

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2024-02-05T22:44

#=============================================================================
# 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          0.02
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     81
_refine_ls_goodness_of_fit_all   4.52
_refine_ls_number_restraints     50
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        zeolite
_chemical_name_common            'As-made PST-22 (135TMP)'
_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  '-C 2yc'

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   PWW
_cell_length_a                   20.8038(6)
_cell_length_b                   11.76087(35)
_cell_length_c                   10.96997(34)
_cell_angle_alpha                90.0
_cell_angle_beta                 118.7445(16)
_cell_angle_gamma                90.0
_cell_volume                     2353.29(15)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
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
Si Si1 0.83736(25) 0.6502(4) 0.3671(5) 1.0 Uiso 0.0165(11) 8
Si Si2 0.71109(24) 0.5742(4) 0.4301(5) 1.0 Uiso 0.0165(11) 8
Si Si3 0.82820(25) 0.5861(4) 0.7522(5) 1.0 Uiso 0.0165(11) 8
Si Si4 0.91607(21) 0.7452(4) 0.6640(5) 1.0 Uiso 0.0165(11) 8
Si Si5 0.72807(27) 0.32630(35) 0.3651(4) 1.0 Uiso 0.0165(11) 8
O O1 0.76081(29) 0.6284(6) 0.3668(7) 1.0 Uiso 0.0138(17) 8
O O2 0.85932(31) 0.5391(4) 0.3104(7) 1.0 Uiso 0.0138(17) 8
O O3 0.90108(30) 0.6784(5) 0.5228(4) 1.0 Uiso 0.0138(17) 8
O O4 0.82969(32) 0.7577(4) 0.2697(4) 1.0 Uiso 0.0138(17) 8
O O5 0.75991(31) 0.5766(6) 0.5974(4) 1.0 Uiso 0.0138(17) 8
O O6 0.63705(25) 0.6446(4) 0.3800(6) 1.0 Uiso 0.0138(17) 8
O O7 0.69156(31) 0.44397(29) 0.3779(6) 1.0 Uiso 0.0138(17) 8
O O8 0.89294(29) 0.6610(5) 0.7533(6) 1.0 Uiso 0.0138(17) 8
O O9 0.80020(31) 0.6448(6) 0.8516(6) 1.0 Uiso 0.0138(17) 8
O O10 0.5 0.2793(7) 0.75 1.0 Uiso 0.0138(17) 4
O O11 0.75 0.25 0.5 1.0 Uiso 0.0138(17) 4
N N1 0.5002(7) 0.1853(7) 0.2735(7) 0.5 Uiso 0.023(5) 8
C C2 0.5308(8) 0.2510(7) 0.3889(7) 0.5 Uiso 0.023(5) 8
C C3 0.5277(7) 0.3689(7) 0.3798(7) 0.5 Uiso 0.023(5) 8
C C4 0.4913(7) 0.4168(7) 0.2465(7) 0.5 Uiso 0.023(5) 8
C C5 0.4591(7) 0.3489(7) 0.1269(7) 0.5 Uiso 0.023(5) 8
C C6 0.4649(7) 0.2314(7) 0.1450(7) 0.5 Uiso 0.023(5) 8
C C1m 0.5068(8) 0.0608(7) 0.2914(7) 0.5 Uiso 0.023(5) 8
C C3m 0.5635(9) 0.4378(7) 0.5109(7) 0.5 Uiso 0.023(5) 8
C C5m 0.4195(10) 0.3972(7) -0.0172(7) 0.5 Uiso 0.023(5) 8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 N0.50 O10 Si5'
_chemical_formula_weight         355.47
_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
Si1 O1 1.611(4) . 1_555 N
Si1 O2 1.605(4) . 1_555 N
Si1 O3 1.615(4) . 1_555 N
Si1 O4 1.613(4) . 1_555 N
Si2 O1 1.628(4) . 1_555 N
Si2 O5 1.615(4) . 1_555 N
Si2 O6 1.596(4) . 1_555 N
Si2 O7 1.617(4) . 1_555 N
Si3 O2 1.612(4) . -2_565 N
Si3 O5 1.610(4) . 1_555 N
Si3 O8 1.604(4) . 1_555 N
Si3 O9 1.618(4) . 1_555 N
Si4 O3 1.627(4) . 1_555 N
Si4 O8 1.620(4) . 1_555 N
Si4 O10 1.586(4) . 101_555 N
Si5 O4 1.604(4) . 102_645 N
Si5 O7 1.617(4) . 1_555 N
Si5 O9 1.613(4) . -2_564 N
Si5 O11 1.598(4) . 1_555 N
N1 C2 1.352800(30) . 1_555 N
N1 C6 1.35162(4) . 1_555 N
N1 C1m 1.47502(4) . 1_555 N
C2 C3 1.38994(4) . 1_555 N
C3 C4 1.40167(4) . 1_555 N
C3 C3m 1.49979(4) . 1_555 N
C4 C5 1.40107(4) . 1_555 N
C5 C6 1.39326(4) . 1_555 N
C5 C5m 1.49952(5) . 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 Si1 O2 109.59(32) 1_555 . 1_555 N
O1 Si1 O3 110.05(33) 1_555 . 1_555 N
O1 Si1 O4 109.88(32) 1_555 . 1_555 N
O2 Si1 O3 109.61(32) 1_555 . 1_555 N
O2 Si1 O4 109.71(32) 1_555 . 1_555 N
O3 Si1 O4 107.98(32) 1_555 . 1_555 N
O1 Si2 O5 107.26(32) 1_555 . 1_555 N
O1 Si2 O6 110.87(34) 1_555 . 1_555 N
O1 Si2 O7 108.85(32) 1_555 . 1_555 N
O5 Si2 O6 110.95(33) 1_555 . 1_555 N
O5 Si2 O7 109.42(32) 1_555 . 1_555 N
O6 Si2 O7 109.44(32) 1_555 . 1_555 N
O5 Si3 O8 110.98(33) 1_555 . 1_555 N
O5 Si3 O9 108.61(31) 1_555 . 1_555 N
O8 Si3 O9 109.50(33) 1_555 . 1_555 N
O3 Si4 O6 108.18(32) 1_555 . -101_666 N
O3 Si4 O8 107.71(32) 1_555 . 1_555 N
O3 Si4 O10 109.93(31) 1_555 . 101_555 N
O6 Si4 O8 108.08(32) -101_666 . 1_555 N
O6 Si4 O10 111.88(33) -101_666 . 101_555 N
O8 Si4 O10 110.91(32) 1_555 . 101_555 N
O4 Si5 O7 109.61(31) 102_645 . 1_555 N
O4 Si5 O11 108.98(30) 102_645 . 1_555 N
O7 Si5 O11 109.71(32) 1_555 . 1_555 N
Si1 O1 Si2 153.0(5) 1_555 . 1_555 N
Si1 O3 Si4 142.2(4) 1_555 . 1_555 N
Si1 O4 Si5 142.8(4) 1_555 . 102_655 N
Si2 O5 Si3 162.4(5) 1_555 . 1_555 N
Si2 O6 Si4 157.7(4) 1_555 . -101_666 N
Si2 O7 Si5 142.5(4) 1_555 . 1_555 N
Si3 O8 Si4 145.4(4) 1_555 . 1_555 N
Si4 O10 Si4 150.7(6) 101_445 . 102_646 N
Si5 O11 Si5 180.0 1_555 . -101_656 N
C2 N1 C6 121.4938(22) 1_555 . 1_555 N
N1 C2 C3 121.2087(14) 1_555 . 1_555 N
C2 C3 C4 117.3312(8) 1_555 . 1_555 N
C2 C3 C3m 119.0654(14) 1_555 . 1_555 N
C4 C3 C3m 123.6019(22) 1_555 . 1_555 N
C3 C4 C5 121.5478(22) 1_555 . 1_555 N
C4 C5 C6 117.5604(15) 1_555 . 1_555 N
C4 C5 C5m 122.9866(21) 1_555 . 1_555 N
C6 C5 C5m 119.4525(6) 1_555 . 1_555 N
N1 C6 C5 120.8532(7) 1_555 . 1_555 N

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

_exptl_special_details           
; ?
;

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

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

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

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_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
Si 40.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
O 80.0 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
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 32.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_wavelength     0.692647
_diffrn_radiation_type           synchrotron
_pd_proc_ls_prof_R_factor        0.0884
_pd_proc_ls_prof_wR_factor       0.1238
_pd_proc_ls_prof_wR_expected     0.0285
_refine_ls_R_Fsqd_factor         0.11601

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    685.096     2:   -195.222     3:   -35.0167     4:    30.3286    
      5:   -9.51312     6:    12.9686     7:    71.1916     8:   -141.294    
      9:    107.681    10:   -15.3862    11:   -26.3958    12:    31.4151    
     13:   -37.0085    14:   -6.34045    15:    37.9140    16:   -28.7555    
;

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

_pd_proc_ls_profile_function     
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   38.556 #2(GV)   =   -9.596 #3(GW)   = -227.840
 #4(LX)   =    0.279 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   0.2329 #8(shft) =   0.0000 #9(GP)   =  228.326
 #10(stec)=     0.00 #11(ptec)=     0.73 #12(sfec)=     0.00
 #13(L11) =    0.001 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.001 #17(L13) =    0.000 #18(L23) =    0.002
 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           2024-02-05T22:44:18
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0025
_pd_meas_2theta_range_max        49.9975
_pd_meas_2theta_range_inc        0.0075
_pd_proc_2theta_range_min        2.99294
_pd_proc_2theta_range_max        49.98794
_pd_proc_2theta_range_inc        0.0075

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1016.0 0.000984 1106.23438 1106.23169
987.0 0.001013 1099.85034 1099.84790
991.0 0.001009 1093.55164 1093.54919
1003.0 0.000997 1087.33704 1087.33484
1010.0 0.000990 1081.20593 1081.20398
992.0 0.001008 1075.15674 1075.15491
1008.0 0.000992 1069.18872 1069.18701
987.0 0.001013 1063.30078 1063.29919
991.0 0.001009 1057.49194 1057.49048
1017.0 0.000983 1051.76123 1051.76001
967.0 0.001034 1046.10754 1046.10632
996.0 0.001004 1040.53015 1040.52917
979.0 0.001021 1035.02795 1035.02710
966.0 0.001035 1029.59998 1029.59924
985.0 0.001015 1024.24487 1024.24438
969.0 0.001032 1018.96265 1018.96222
964.0 0.001037 1013.75146 1013.75116
989.0 0.001011 1008.61090 1008.61072
967.0 0.001034 1003.53998 1003.53998
979.0 0.001021 998.53772 998.53784
979.0 0.001021 993.60327 993.60345
973.0 0.001028 988.73547 988.73584
978.0 0.001022 983.93390 983.93433
966.0 0.001035 979.19757 979.19818
946.0 0.001057 974.52557 974.52631
979.0 0.001021 969.91681 969.91760
971.0 0.001030 965.37085 965.37177
950.0 0.001053 960.88660 960.88770
992.0 0.001008 956.46332 956.46448
930.0 0.001075 952.10022 952.10150
964.0 0.001037 947.79645 947.79785
974.0 0.001027 943.55145 943.55298
967.0 0.001034 939.36401 939.36560
952.0 0.001050 935.23376 935.23547
921.0 0.001086 931.15955 931.16138
915.0 0.001093 927.14081 927.14276
964.0 0.001037 923.17688 923.17889
970.0 0.001031 919.26697 919.26910
935.0 0.001070 915.41034 915.41254
941.0 0.001063 911.60596 911.60828
947.0 0.001056 907.85358 907.85596
939.0 0.001065 904.15216 904.15460
925.0 0.001081 900.50110 900.50372
920.0 0.001087 896.89972 896.90234
928.0 0.001078 893.34729 893.35010
897.0 0.001115 889.84332 889.84619
932.0 0.001073 886.38672 886.38965
909.0 0.001100 882.97711 882.98016
899.0 0.001112 879.61389 879.61700
888.0 0.001126 876.29626 876.29944
913.0 0.001095 873.02344 873.02667
913.0 0.001095 869.79517 869.79852
927.0 0.001079 866.61066 866.61407
904.0 0.001106 863.46899 863.47247
894.0 0.001119 860.36987 860.37341
906.0 0.001104 857.31262 857.31628
917.0 0.001091 854.29675 854.30042
909.0 0.001100 851.32135 851.32513
903.0 0.001107 848.38599 848.38977
892.0 0.001121 845.49030 845.49420
880.0 0.001136 842.63330 842.63727
922.0 0.001085 839.81476 839.81879
897.0 0.001115 837.03387 837.03796
905.0 0.001105 834.29016 834.29431
878.0 0.001139 831.58313 831.58734
869.0 0.001151 828.91229 828.91656
897.0 0.001115 826.27704 826.28137
876.0 0.001142 823.67664 823.68103
869.0 0.001151 821.11084 821.11530
870.0 0.001149 818.57910 818.58362
901.0 0.001110 816.08081 816.08533
834.0 0.001199 813.61536 813.61993
901.0 0.001110 811.18250 811.18713
888.0 0.001126 808.78156 808.78625
899.0 0.001112 806.41217 806.41693
866.0 0.001155 804.07367 804.07843
878.0 0.001139 801.76569 801.77051
858.0 0.001166 799.48779 799.49268
867.0 0.001153 797.23938 797.24426
867.0 0.001153 795.02020 795.02515
888.0 0.001126 792.82971 792.83472
882.0 0.001134 790.66736 790.67242
859.0 0.001164 788.53278 788.53790
903.0 0.001107 786.42554 786.43066
883.0 0.001133 784.34521 784.35040
887.0 0.001127 782.29126 790.27319
865.0 0.001156 780.26343 788.57465
846.0 0.001182 778.26135 786.92261
866.0 0.001155 776.28436 785.31836
832.0 0.001202 774.33209 783.76331
870.0 0.001149 772.40436 782.25970
866.0 0.001155 770.50061 780.80933
835.0 0.001198 768.62048 779.41455
844.0 0.001185 766.76361 778.07813
884.0 0.001131 764.92950 776.80310
854.0 0.001171 763.11798 775.59308
834.0 0.001199 761.32849 774.45203
869.0 0.001151 759.56079 773.38470
835.0 0.001198 757.81451 772.39636
854.0 0.001171 756.08923 771.49310
861.0 0.001161 754.38452 770.68201
831.0 0.001203 752.70026 769.97137
880.0 0.001136 751.03589 769.37061
848.0 0.001179 749.39124 768.89087
828.0 0.001208 747.76581 768.54504
843.0 0.001186 746.15942 768.34833
861.0 0.001161 744.57172 768.31885
859.0 0.001164 743.00232 768.47772
834.0 0.001199 741.45093 768.85034
867.0 0.001153 739.91724 769.46704
832.0 0.001202 738.40094 770.36456
843.0 0.001186 736.90173 771.58746
837.0 0.001195 735.41937 773.19006
823.0 0.001215 733.95355 775.23975
842.0 0.001188 732.50385 777.82001
838.0 0.001193 731.07019 781.03595
875.0 0.001143 729.65204 785.02124
850.0 0.001176 728.24933 789.94739
840.0 0.001190 726.86176 796.03827
856.0 0.001168 725.48895 803.58917
854.0 0.001171 724.13080 812.99707
865.0 0.001156 722.78687 824.80591
852.0 0.001174 721.45697 839.77997
855.0 0.001170 720.14087 859.03589
879.0 0.001138 718.83832 884.29620
882.0 0.001134 717.54907 918.38434
926.0 0.001080 716.27283 966.09802
927.0 0.001079 715.00952 1035.48840
940.0 0.001064 713.75861 1139.30615
962.0 0.001040 712.52014 1295.91455
1087.0 0.000920 711.29370 1526.64331
1182.0 0.000846 710.07922 1839.40991
1582.0 0.000632 708.87634 2203.57080
2566.0 0.000390 707.68500 2598.52246
3818.0 0.0002619 706.50482 3040.98486
4329.0 0.0002310 705.33575 3371.91309
4233.0 0.0002362 704.17737 3282.61572
3235.0 0.0003091 703.02966 2795.98462
1924.0 0.000520 701.89240 2217.84009
1301.0 0.000769 700.76526 1747.09875
1075.0 0.000930 699.64825 1420.48315
1075.0 0.000930 698.54095 1208.92139
1024.0 0.000977 697.44336 1074.23523
953.0 0.001049 696.35516 986.47266
965.0 0.001036 695.27625 926.42029
954.0 0.001048 694.20642 883.09686
951.0 0.001052 693.14557 1043.08667
953.0 0.001049 692.09338 1029.62659
943.0 0.001060 691.04974 1022.49023
969.0 0.001032 690.01459 1020.45709
966.0 0.001035 688.98767 1022.75879
977.0 0.001024 687.96875 1028.93164
992.0 0.001008 686.95776 1038.73267
1015.0 0.000985 685.95459 1052.09131
1015.0 0.000985 684.95911 1069.08337
1018.0 0.000982 683.97101 1089.91931
1060.0 0.000943 682.99011 1114.94592
1104.0 0.000906 682.01654 1144.65784
1120.0 0.000893 681.04993 1179.72058
1188.0 0.000842 680.09021 1221.00769
1202.0 0.000832 679.13727 1269.65356
1263.0 0.000792 678.19086 1327.13184
1338.0 0.000747 677.25098 1395.36462
1403.0 0.000713 676.31757 1476.88367
1530.0 0.000654 675.39032 1575.06335
1634.0 0.000612 674.46918 1694.47180
1797.0 0.000556 673.55396 1841.40515
1947.0 0.000514 672.64465 2024.72827
2194.0 0.000456 671.74115 2257.24878
2586.0 0.000387 670.84326 2558.14014
3016.0 0.0003316 669.95087 2957.97314
3744.0 0.0002671 669.06396 3511.25708
4899.0 0.0002041 668.18225 4327.73047
6801.0 0.0001470 667.30573 5632.44824
9709.0 0.0001030 666.43445 7833.05762
14064.0 0.0000711 665.56812 11526.83008
19509.0 0.0000513 664.70667 17298.75000
25508.0 0.0000392 663.85010 24845.80859
32743.0 0.0000305 662.99811 33263.17578
41428.0 0.0000241 662.15088 43879.03906
47664.0 0.0000210 661.30804 53186.37500
46556.0 0.0000215 660.46979 50547.33984
38121.0 0.0000262 659.63586 37484.80859
25001.0 0.0000400 658.80615 24054.81055
13061.0 0.0000766 657.98065 14806.38379
6827.0 0.0001465 657.15930 9477.40527
4218.0 0.0002371 656.34198 6590.75195
3078.0 0.0003249 655.52863 4976.13965
2491.0 0.000401 654.71918 3975.65967
2090.0 0.000478 653.91345 3295.50635
1808.0 0.000553 653.11163 2805.14380
1625.0 0.000615 652.31335 2438.64331
1453.0 0.000688 651.51880 2157.50635
1373.0 0.000728 650.72772 1937.22522
1279.0 0.000782 649.94006 1761.46802
1162.0 0.000861 649.15594 1619.00989
1112.0 0.000899 648.37518 1501.93811
1028.0 0.000973 647.59772 1404.54956
1046.0 0.000956 646.82343 1322.65259
962.0 0.001040 646.05243 1253.11218
938.0 0.001066 645.28455 1193.54602
915.0 0.001093 644.51971 1142.11865
876.0 0.001142 643.75800 1097.39783
901.0 0.001110 642.99927 1058.25220
868.0 0.001152 642.24353 1023.77942
825.0 0.001212 641.49060 993.25220
860.0 0.001163 640.74060 966.07947
804.0 0.001244 639.99341 941.77679
798.0 0.001253 639.24896 919.94409
795.0 0.001258 638.50732 900.24860
758.0 0.001319 637.76843 882.41199
760.0 0.001316 637.03210 866.19946
767.0 0.001304 636.29846 851.41235
754.0 0.001326 635.56744 837.88171
746.0 0.001340 634.83899 634.84277
732.0 0.001366 634.11304 634.11682
728.0 0.001374 633.38965 633.39337
726.0 0.001377 632.66870 632.67242
717.0 0.001395 631.95032 631.95398
714.0 0.001401 631.23425 631.23785
686.0 0.001458 630.52063 630.52417
724.0 0.001381 629.80945 629.81293
707.0 0.001414 629.10059 629.10406
710.0 0.001408 628.39404 628.39752
706.0 0.001416 627.68994 627.69330
709.0 0.001410 626.98804 626.99139
695.0 0.001439 626.28845 626.29181
691.0 0.001447 625.59125 625.59448
694.0 0.001441 624.89618 624.89941
691.0 0.001447 624.20343 624.20660
705.0 0.001418 623.51294 623.51605
708.0 0.001412 622.82458 622.82770
681.0 0.001468 622.13855 622.14160
691.0 0.001447 621.45465 621.45770
685.0 0.001460 620.77301 620.77594
680.0 0.001471 620.09357 620.09650
677.0 0.001477 619.41626 619.41913
666.0 0.001502 618.74115 618.74402
654.0 0.001529 618.06830 618.07111
630.0 0.001587 617.39752 617.40033
664.0 0.001506 616.72900 616.73175
655.0 0.001527 616.06256 616.06525
668.0 0.001497 615.39838 615.40106
672.0 0.001488 614.73639 614.73895
657.0 0.001522 614.07654 614.07910
687.0 0.001456 613.41882 613.42133
673.0 0.001486 612.76343 612.76587
688.0 0.001453 612.11011 612.11249
703.0 0.001422 611.45898 611.46130
692.0 0.001445 610.81006 610.81238
715.0 0.001399 610.16333 676.70209
701.0 0.001427 609.51880 691.95966
753.0 0.001328 608.87659 713.77051
774.0 0.001292 608.23651 746.50287
865.0 0.001156 607.59875 803.42126
986.0 0.001014 606.96313 975.42218
1272.0 0.000786 606.32983 1768.81104
2349.0 0.000426 605.69879 4497.19043
7950.0 0.0001258 605.07001 9965.59473
16663.0 0.0000600 604.44354 16480.61133
19126.0 0.0000523 603.81940 21760.00781
18456.0 0.0000542 603.19757 21144.80859
12719.0 0.0000786 602.57806 12025.38086
4042.0 0.0002474 601.96094 4066.49268
1712.0 0.000584 601.34613 1384.74585
1165.0 0.000858 600.73376 902.33246
924.0 0.001082 600.12372 794.36053
864.0 0.001157 599.51617 740.47900
757.0 0.001321 598.91107 706.03839
732.0 0.001366 598.30841 682.48004
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3506.0 0.0002852 842.57190 3045.66333
2195.0 0.000456 844.21112 1901.29980
1575.0 0.000635 845.85168 1414.64917
1344.0 0.000744 847.49298 1236.43396
1198.0 0.000835 849.13538 1157.09229
1118.0 0.000894 850.77893 1114.38245
1122.0 0.000891 852.42328 1092.12292
1067.0 0.000937 854.06842 1088.41516
1081.0 0.000925 855.71472 1111.15637
1149.0 0.000870 857.36157 1182.81335
1319.0 0.000758 859.00928 1343.48816
1788.0 0.000559 860.65790 1636.50378
2593.0 0.000386 862.30701 2059.81836
3207.0 0.0003118 863.95673 2501.07617
3175.0 0.0003150 865.60730 2739.36426
2813.0 0.000355 867.25830 2570.43286
1907.0 0.000524 868.90973 2110.45093
1271.0 0.000787 870.56177 1646.22461
1095.0 0.000913 872.21442 1318.69934
1012.0 0.000988 873.86731 1133.83765
980.0 0.001020 875.52051 1043.27051
938.0 0.001066 877.17432 999.83765
928.0 0.001078 878.82819 976.47119
914.0 0.001094 880.48236 963.02643
894.0 0.001119 882.13696 952.80090
930.0 0.001075 883.79150 945.34827
913.0 0.001095 885.44623 939.82349
908.0 0.001101 887.10126 935.70667
879.0 0.001138 888.75610 932.64899
909.0 0.001100 890.41095 930.40784
896.0 0.001116 892.06604 928.81061
890.0 0.001124 893.72089 912.63336
917.0 0.001091 895.37561 912.78149
890.0 0.001124 897.03040 913.22504
886.0 0.001129 898.68481 913.91968
904.0 0.001106 900.33899 914.83496
923.0 0.001083 901.99316 915.95117
895.0 0.001117 903.64679 917.25800
910.0 0.001099 905.30011 918.75500
932.0 0.001073 906.95331 920.45367
927.0 0.001079 908.60583 922.38184
907.0 0.001103 910.25793 924.60181
901.0 0.001110 911.90955 927.24628
944.0 0.001059 913.56085 930.58521
966.0 0.001035 915.21136 935.09784
999.0 0.001001 916.86127 941.46527
1038.0 0.000963 918.51074 950.33685
1076.0 0.000929 920.15936 961.75964
1153.0 0.000867 921.80719 970.34589
1222.0 0.000818 923.45453 982.00995
1203.0 0.000831 925.10089 990.89642
1189.0 0.000841 926.74634 1002.37964
1118.0 0.000894 928.39117 1030.47083
1103.0 0.000907 930.03491 1092.87366
1101.0 0.000908 931.67761 1202.56677
1169.0 0.000855 933.31958 1349.96228
1201.0 0.000833 934.96039 1485.82654
1243.0 0.000805 936.59998 1532.10730
1291.0 0.000775 938.23883 1444.91064
1272.0 0.000786 939.87628 1289.54138
1191.0 0.000840 941.51251 1149.54626
1092.0 0.000916 943.14777 1057.15527
1038.0 0.000963 944.78156 1008.07227
960.0 0.001042 946.41406 985.54358
933.0 0.001072 948.04541 975.59229
927.0 0.001079 949.67523 970.83081
925.0 0.001081 951.30359 968.29633
930.0 0.001075 952.93060 966.92365
935.0 0.001070 954.55627 966.28192
917.0 0.001091 956.18024 966.14563
938.0 0.001066 957.80267 966.37445
921.0 0.001086 959.42371 966.87396
932.0 0.001073 961.04291 967.57739
932.0 0.001073 962.66046 968.43787
935.0 0.001070 964.27649 969.42084
940.0 0.001064 965.89063 970.50037
944.0 0.001059 967.50293 971.65723
938.0 0.001066 969.11371 972.87671
938.0 0.001066 970.72235 974.14691
943.0 0.001060 972.32916 975.45892
928.0 0.001078 973.93427 976.80560
962.0 0.001040 975.53723 978.18085
940.0 0.001064 977.13818 979.58020
966.0 0.001035 978.73730 980.99988
931.0 0.001074 980.33417 982.43646
955.0 0.001047 981.92889 983.88733
952.0 0.001050 983.52173 985.35052
956.0 0.001046 985.11218 986.82379
972.0 0.001029 986.70050 988.30579
972.0 0.001029 988.28668 989.79541
967.0 0.001034 989.87048 991.29095
976.0 0.001025 991.45190 992.79163
983.0 0.001017 993.03101 994.29681
959.0 0.001043 994.60791 995.80566
981.0 0.001019 996.18225 997.31726
980.0 0.001020 997.75415 998.83130
971.0 0.001030 999.32367 1000.34723
958.0 0.001044 1000.89056 1001.86444
958.0 0.001044 1002.45477 1003.38257
979.0 0.001021 1004.01678 1004.90155
975.0 0.001026 1005.57587 1005.57385
995.0 0.001005 1007.13232 1007.13031
978.0 0.001022 1008.68628 1008.68433
976.0 0.001025 1010.23737 1010.23541
986.0 0.001014 1011.78564 1011.78375
985.0 0.001015 1013.33130 1013.32947
992.0 0.001008 1014.87396 1014.87213
1000.0 0.001000 1016.41382 1016.41199
971.0 0.001030 1017.95093 1017.94916
976.0 0.001025 1019.48499 1019.48322
1018.0 0.000982 1021.01605 1021.01434
982.0 0.001018 1022.54431 1022.54260
1014.0 0.000986 1024.06934 1024.06763
1012.0 0.000988 1025.59131 1025.58972
972.0 0.001029 1027.11047 1027.10889
1030.0 0.000971 1028.62622 1028.62463
1012.0 0.000988 1030.13892 1030.13733
1006.0 0.000994 1031.64832 1031.64685
997.0 0.001003 1033.15479 1033.15332
1039.0 0.000962 1034.65771 1034.65637
1023.0 0.000978 1036.15747 1036.15613
1014.0 0.000986 1037.65405 1037.65283
994.0 0.001006 1039.14722 1039.14587
1024.0 0.000977 1040.63696 1040.63562
1038.0 0.000963 1042.12341 1042.12219
1012.0 0.000988 1043.60620 1043.60498
1042.0 0.000960 1045.08569 1045.08447
1040.0 0.000962 1046.56165 1046.56055
1031.0 0.000970 1048.03406 1048.03296
1052.0 0.000951 1049.50293 1049.50183
1009.0 0.000991 1050.96826 1050.96729
1046.0 0.000956 1052.42993 1052.42896
1029.0 0.000972 1053.88782 1053.88684
1033.0 0.000968 1055.34241 1055.34143
1052.0 0.000951 1056.79297 1056.79199
1041.0 0.000961 1058.23975 1058.23889
1023.0 0.000978 1059.68298 1059.68213
1046.0 0.000956 1061.12219 1061.12146
1060.0 0.000943 1062.55762 1062.55688
1057.0 0.000946 1063.98938 1063.98865
1079.0 0.000927 1065.41711 1065.41638
1068.0 0.000936 1066.84082 1066.84021
1070.0 0.000935 1068.26074 1068.26013
1052.0 0.000951 1069.67676 1069.67615
1044.0 0.000958 1071.08862 1071.08801
1056.0 0.000947 1072.49634 1072.49585
1075.0 0.000930 1073.90039 1073.89990
1070.0 0.000935 1075.30005 1075.29956
1077.0 0.000929 1076.69556 1076.69519
1084.0 0.000923 1078.08716 1078.08679
1070.0 0.000935 1079.47437 1079.47412
1094.0 0.000914 1080.85742 1080.85718
1085.0 0.000922 1082.23645 1082.23621
1084.0 0.000923 1083.61096 1083.61084
1110.0 0.000901 1084.98132 1084.98120
1119.0 0.000894 1086.34753 1086.34729
1102.0 0.000907 1087.70911 1087.70898
1091.0 0.000917 1089.06641 1089.06641
1087.0 0.000920 1090.41956 1090.41943
1086.0 0.000921 1091.76794 1091.76794
1133.0 0.000883 1093.11206 1093.11206
1092.0 0.000916 1094.45178 1094.45178
1067.0 0.000937 1095.78687 1095.78699
1105.0 0.000905 1097.11743 1097.11755
1120.0 0.000893 1098.44360 1098.44385
1114.0 0.000898 1099.76514 1099.76526
1128.0 0.000887 1101.08191 1101.08215
1160.0 0.000862 1102.39417 1102.39441
1141.0 0.000876 1103.70190 1103.70227
1156.0 0.000865 1105.00488 1105.00525
1133.0 0.000883 1106.30310 1106.30347
1119.0 0.000894 1107.59680 1107.59717
1152.0 0.000868 1108.88550 1115.77893
1124.0 0.000890 1110.16956 1117.34546
1123.0 0.000890 1111.44897 1118.92505
1181.0 0.000847 1112.72327 1120.51880
1164.0 0.000859 1113.99280 1130.76099
1138.0 0.000879 1115.25769 1132.92334
1156.0 0.000865 1116.51746 1135.15662
1190.0 0.000840 1117.77234 1137.46985
1200.0 0.000833 1119.02246 1139.87390
1171.0 0.000854 1120.26746 1142.38000
1182.0 0.000846 1121.50745 1145.00293
1161.0 0.000861 1122.74255 1147.75940
1210.0 0.000826 1123.97253 1150.66858
1209.0 0.000827 1125.19751 1153.75415
1180.0 0.000847 1126.41748 1157.04407
1199.0 0.000834 1127.63232 1160.57153
1209.0 0.000827 1128.84192 1164.37793
1253.0 0.000798 1130.04651 1168.51343
1245.0 0.000803 1131.24597 1173.03967
1220.0 0.000820 1132.44006 1178.03491
1248.0 0.000801 1133.62903 1183.59692
1276.0 0.000784 1134.81287 1189.85181
1273.0 0.000786 1135.99146 1196.96240
1288.0 0.000776 1137.16455 1205.14404
1316.0 0.000760 1138.33276 1214.68591
1332.0 0.000751 1139.49536 1229.97754
1372.0 0.000729 1140.65271 1244.01257
1431.0 0.000699 1141.80481 1261.28577
1545.0 0.000647 1142.95129 1283.29639
1580.0 0.000633 1144.09253 1313.17395
1792.0 0.000558 1145.22852 1358.25220
1906.0 0.000525 1146.35876 1435.28699
2020.0 0.000495 1147.48376 1577.38464
2198.0 0.000455 1148.60339 1835.92163
2294.0 0.000436 1149.71729 2264.48413
2473.0 0.000404 1150.82581 2958.08423
2709.0 0.000369 1151.92883 3661.61816
3034.0 0.0003296 1153.02625 4215.34961
3384.0 0.0002955 1154.11804 4322.79004
3415.0 0.0002928 1155.20447 3921.43481
3276.0 0.0003053 1156.28503 3323.47705
2997.0 0.0003337 1157.36011 2887.67578
2919.0 0.0003426 1158.42969 2837.00439
3321.0 0.0003011 1159.49341 3233.34570
4010.0 0.0002494 1160.55151 3921.80420
4518.0 0.0002213 1161.60388 4564.62695
4891.0 0.0002045 1162.65076 4894.70996
5089.0 0.0001965 1163.69177 5037.50732
5399.0 0.0001852 1164.72693 5387.33203
6251.0 0.0001600 1165.75659 5873.88867
6746.0 0.0001482 1166.78027 6175.33496
6695.0 0.0001494 1167.79810 5872.87451
5790.0 0.0001727 1168.81042 5026.73242
4504.0 0.0002220 1169.81677 4056.38257
3510.0 0.0002849 1170.81714 3262.81592
2814.0 0.000355 1171.81189 2743.83447
2549.0 0.000392 1172.80066 2475.34131
2538.0 0.000394 1173.78357 2388.61450
2657.0 0.000376 1174.76062 2423.20093
2990.0 0.0003344 1175.73169 2550.87744
3416.0 0.0002927 1176.69678 2786.49951
4247.0 0.0002355 1177.65613 3213.66846
5485.0 0.0001823 1178.60925 4045.58447
7498.0 0.0001334 1179.55652 5701.75928
10296.0 0.0000971 1180.49792 8798.54785
15039.0 0.0000665 1181.43311 13886.60449
21888.0 0.0000457 1182.36243 20856.17969
30797.0 0.0000325 1183.28577 28213.37109
36392.0 0.0000275 1184.20288 32938.80859
36755.0 0.0000272 1185.11401 32073.67383
32053.0 0.0000312 1186.01917 26085.67969
23185.0 0.0000431 1186.91821 18532.42969
16017.0 0.0000624 1187.81104 12169.14063
11667.0 0.0000857 1188.69788 7947.06445
9806.0 0.0001020 1189.57861 5674.13672
9495.0 0.0001053 1190.45313 4771.24805
9563.0 0.0001046 1191.32153 4812.11035
9585.0 0.0001043 1192.18384 5711.06982
9603.0 0.0001041 1193.03979 7633.29346
10285.0 0.0000972 1193.88965 10735.63770
12219.0 0.0000818 1194.73340 14803.32422
15465.0 0.0000647 1195.57092 18883.38281
18247.0 0.0000548 1196.40210 21264.61523
19013.0 0.0000526 1197.22729 20458.38086
17573.0 0.0000569 1198.04602 16876.72852
13582.0 0.0000736 1198.85864 12426.17676
9550.0 0.0001047 1199.66492 8533.51660
6595.0 0.0001516 1200.46497 5757.65723
4476.0 0.0002234 1201.25867 4048.67969
3151.0 0.0003174 1202.04614 3095.81641
2466.0 0.000406 1202.82727 2580.41357
2178.0 0.000459 1203.60217 2285.68994
1950.0 0.000513 1204.37073 2096.95264
1865.0 0.000536 1205.13293 1962.54907
1762.0 0.000568 1205.88879 1860.39160
1682.0 0.000595 1206.63818 1780.18872
1645.0 0.000608 1207.38135 1717.76563
1591.0 0.000629 1208.11816 1666.79810
1619.0 0.000618 1208.84851 1627.12427
1552.0 0.000644 1209.57263 1611.12341
1564.0 0.000639 1210.29016 1606.34595
1585.0 0.000631 1211.00134 1644.66101
1622.0 0.000617 1211.70630 1761.25037
1870.0 0.000535 1212.40466 1908.14917
2426.0 0.000412 1213.09656 2220.31934
2828.0 0.000354 1213.78210 2504.99365
2995.0 0.0003339 1214.46118 2598.04712
2752.0 0.000363 1215.13379 2420.26123
2185.0 0.000458 1215.80005 2086.45166
1672.0 0.000598 1216.45972 1766.72815
1508.0 0.000663 1217.11304 1548.60559
1475.0 0.000678 1217.75989 1432.95435
1417.0 0.000706 1218.40015 1382.00037
1397.0 0.000716 1219.03394 1361.18433
1386.0 0.000722 1219.66125 1352.04211
1396.0 0.000716 1220.28210 1347.55444
1387.0 0.000721 1220.89636 1285.82617
1428.0 0.000700 1221.50415 1285.36865
1376.0 0.000727 1222.10547 1290.59985
1403.0 0.000713 1222.70020 1297.54504
1458.0 0.000686 1223.28833 1306.48730
1418.0 0.000705 1223.87012 1317.89856
1473.0 0.000679 1224.44531 1332.54724
1533.0 0.000652 1225.01392 1351.80273
1606.0 0.000623 1225.57593 1378.50403
1764.0 0.000567 1226.13147 1419.17017
1913.0 0.000523 1226.68042 1488.52039
2156.0 0.000464 1227.22278 1615.96558
2519.0 0.000397 1227.75854 1849.43481
2910.0 0.0003436 1228.28784 2246.26904
3495.0 0.0002861 1228.81055 2841.21631
4183.0 0.0002391 1229.32666 3592.88013
4970.0 0.0002012 1229.83618 4328.03857
5389.0 0.0001856 1230.33911 4744.94727
5073.0 0.0001971 1230.83545 4590.78760
4225.0 0.0002367 1231.32520 3955.54321
3090.0 0.0003236 1231.80847 3175.96704
2208.0 0.000453 1232.28503 2502.72144
1815.0 0.000551 1232.75500 2030.60754
1611.0 0.000621 1233.21838 1750.05725
1509.0 0.000663 1233.67517 1611.90625
1506.0 0.000664 1234.12537 1574.31885
1540.0 0.000649 1234.56897 1614.39404
1599.0 0.000625 1235.00586 1728.66040
1845.0 0.000542 1235.43628 1912.11206
2315.0 0.000432 1235.85986 2134.56958
2639.0 0.000379 1236.27710 2324.13916
2752.0 0.000363 1236.68762 2382.69629
2501.0 0.000400 1237.09155 2263.17749
2125.0 0.000471 1237.48889 2032.58325
1744.0 0.000573 1237.87952 1792.32642
1547.0 0.000646 1238.26355 1600.97595
1457.0 0.000686 1238.64111 1475.29480
1422.0 0.000703 1239.01184 1412.65015
1391.0 0.000719 1239.37610 1436.35181
1446.0 0.000692 1239.73376 1541.46082
1614.0 0.000620 1240.08472 1795.73132
2175.0 0.000460 1240.42908 2201.49048
2809.0 0.000356 1240.76685 2631.13647
3078.0 0.0003249 1241.09802 2850.49463
2975.0 0.0003361 1241.42249 2704.42944
2471.0 0.000405 1241.74048 2287.72534
1790.0 0.000559 1242.05176 1844.44531
1502.0 0.000666 1242.35645 1539.97229
1386.0 0.000722 1242.65454 1390.86743
1370.0 0.000730 1242.94604 1336.94299
1335.0 0.000749 1243.23083 1322.71338
1294.0 0.000773 1243.50916 1321.01514
1356.0 0.000737 1243.78088 1323.01770
1322.0 0.000756 1244.04590 1326.68457
1317.0 0.000759 1244.30432 1331.72241
1311.0 0.000763 1244.55627 1338.21729
1318.0 0.000759 1244.80151 1346.38623
1337.0 0.000748 1245.04028 1356.56226
1374.0 0.000728 1245.27234 1369.21924
1378.0 0.000726 1245.49792 1385.02710
1416.0 0.000706 1245.71680 1404.94678
1422.0 0.000703 1245.92920 1430.43127
1469.0 0.000681 1246.13501 1463.99451
1513.0 0.000661 1246.33423 1511.03015
1604.0 0.000623 1246.52686 1585.21313
1739.0 0.000575 1246.71301 1721.47559
2019.0 0.000495 1246.89258 1998.30676
2576.0 0.000388 1247.06555 2557.18726
3687.0 0.0002712 1247.23193 3581.87231
5711.0 0.0001751 1247.39185 5193.16650
8413.0 0.0001189 1247.54517 7265.13135
10686.0 0.0000936 1247.69202 9261.24902
11246.0 0.0000889 1247.83228 10301.49316
9851.0 0.0001015 1247.96606 9734.81836
7217.0 0.0001386 1248.09326 7908.84521
4578.0 0.0002184 1248.21399 5779.33105
2969.0 0.0003368 1248.32825 4028.66577
2266.0 0.000441 1248.43591 2883.46729
1967.0 0.000508 1248.53699 2257.64795
1809.0 0.000553 1248.63171 1948.95300
1706.0 0.000586 1248.71997 1783.93127
1646.0 0.000608 1248.80164 1667.96545
1556.0 0.000643 1248.87683 1567.26050
1489.0 0.000672 1248.94568 1490.77026
1412.0 0.000708 1249.00806 1435.05823
1378.0 0.000726 1249.06384 1397.30518
1320.0 0.000758 1249.11328 1372.05664
1306.0 0.000766 1249.15625 1354.32507
1352.0 0.000740 1249.19275 1340.92688
1305.0 0.000766 1249.22278 1330.20374
1294.0 0.000773 1249.24646 1321.33496
1294.0 0.000773 1249.26367 1313.86816
1292.0 0.000774 1249.27454 1307.50928
1274.0 0.000785 1249.27893 1305.12451
1282.0 0.000780 1249.27698 1300.57776
1289.0 0.000776 1249.26868 1298.51074
1255.0 0.000797 1249.25391 1299.95386
1249.0 0.000801 1249.23279 1297.31189
1255.0 0.000797 1249.20532 1295.07629
1263.0 0.000792 1249.17151 1293.19983
1287.0 0.000777 1249.13135 1291.64661
1286.0 0.000778 1249.08484 1290.38831
1271.0 0.000787 1249.03198 1289.40503
1297.0 0.000771 1248.97278 1288.68347
1254.0 0.000797 1248.90735 1288.21680
1301.0 0.000769 1248.83557 1288.00366
1251.0 0.000799 1248.75757 1268.71826
1299.0 0.000770 1248.67322 1270.12451
1243.0 0.000805 1248.58252 1271.73560
1279.0 0.000782 1248.48572 1273.59155
1284.0 0.000779 1248.38257 1275.74414
1238.0 0.000808 1248.27319 1278.25952
1290.0 0.000775 1248.15759 1280.96680
1264.0 0.000791 1248.03577 1284.50916
1271.0 0.000787 1247.90759 1288.60852
1342.0 0.000745 1247.77332 1293.80713
1357.0 0.000737 1247.63293 1300.24683
1371.0 0.000729 1247.48621 1308.44397
1374.0 0.000728 1247.33337 1319.46484
1429.0 0.000700 1247.17444 1336.00330
1483.0 0.000674 1247.00928 1365.13806
1535.0 0.000651 1246.83801 1423.54968
1586.0 0.000631 1246.66052 1543.24231
1846.0 0.000542 1246.47693 1769.78418
2414.0 0.000414 1246.28735 2141.35864
3291.0 0.0003039 1246.09155 2688.97559
4037.0 0.0002477 1245.88977 3227.56763
4349.0 0.0002299 1245.68176 3603.31494
4041.0 0.0002475 1245.46777 3631.01221
3254.0 0.0003073 1245.24780 3304.14258
2521.0 0.000397 1245.02173 2797.29736
2084.0 0.000480 1244.78955 2304.52637
1874.0 0.000534 1244.55151 1964.55518
1734.0 0.000577 1244.30737 1737.04663
1605.0 0.000623 1244.05725 1618.17175
1533.0 0.000652 1243.80115 1567.47241
1557.0 0.000642 1243.53906 1555.23035
1543.0 0.000648 1243.27100 1565.64148
1558.0 0.000642 1242.99707 1594.38684
1633.0 0.000612 1242.71716 1648.08630
1683.0 0.000594 1242.43140 1748.63330
1809.0 0.000553 1242.13965 1940.48901
2125.0 0.000471 1241.84204 2291.61719
2647.0 0.000378 1241.53845 2872.45361
3766.0 0.0002655 1241.22913 3703.82959
5449.0 0.0001835 1240.91394 4687.87598
7095.0 0.0001409 1240.59290 5561.78711
7752.0 0.0001290 1240.26611 5957.34668
7531.0 0.0001328 1239.93335 5670.19238
6523.0 0.0001533 1239.59485 4914.67480
5880.0 0.0001701 1239.25061 4100.32422
6135.0 0.0001630 1238.90063 3538.81982
6682.0 0.0001497 1238.54480 3422.37988
7222.0 0.0001385 1238.18323 3898.35352
7733.0 0.0001293 1237.81604 5121.21143
8279.0 0.0001208 1237.44312 7209.00146
9409.0 0.0001063 1237.06445 10085.93457
11310.0 0.0000884 1236.68005 13281.31543
14134.0 0.0000708 1236.29004 15835.70215
16583.0 0.0000603 1235.89441 16645.50391
17115.0 0.0000584 1235.49304 15499.17480
15759.0 0.0000635 1235.08606 13628.81836
14452.0 0.0000692 1234.67358 12689.34570
15356.0 0.0000651 1234.25549 13710.45898
19786.0 0.0000505 1233.83167 16657.34375
25037.0 0.0000399 1233.40234 20232.66406
26840.0 0.0000373 1232.96753 22263.90039
23998.0 0.0000417 1232.52722 21039.89844
17857.0 0.0000560 1232.08130 16954.68750
11072.0 0.0000903 1231.62988 11955.32520
6461.0 0.0001548 1231.17297 7681.26611
3909.0 0.0002558 1230.71069 4797.62158
2803.0 0.000357 1230.24292 3185.16504
2281.0 0.000438 1229.76965 2400.76587
2012.0 0.000497 1229.29089 2037.46167
1857.0 0.000539 1228.80688 1855.56128
1704.0 0.000587 1228.31738 1746.35413
1590.0 0.000629 1227.82251 1669.11108
1550.0 0.000645 1227.32227 1609.45557
1467.0 0.000682 1226.81677 1561.55652
1445.0 0.000692 1226.30591 1522.30579
1402.0 0.000713 1225.78967 1489.67578
1356.0 0.000737 1225.26831 1465.69702
1341.0 0.000746 1224.74146 1442.57056
1325.0 0.000755 1224.20947 1422.78162
1322.0 0.000756 1223.67224 1405.72339
1290.0 0.000775 1223.12964 1390.92883
1282.0 0.000780 1222.58203 1378.03345
1280.0 0.000781 1222.02917 1366.75269
1261.0 0.000793 1221.47107 1356.86243
1258.0 0.000795 1220.90784 1348.18762
1242.0 0.000805 1220.33948 1340.59375
1234.0 0.000810 1219.76599 1333.98010
1229.0 0.000814 1219.18738 1328.27795
1204.0 0.000831 1218.60376 1323.44934
1202.0 0.000832 1218.01489 1319.48975
1215.0 0.000823 1217.42114 1316.44092
1233.0 0.000811 1216.82239 1314.43066
1240.0 0.000806 1216.21838 1277.83899
1281.0 0.000781 1215.60962 1281.62036
1254.0 0.000797 1214.99573 1261.34290
1288.0 0.000776 1214.37695 1289.63232
1383.0 0.000723 1213.75317 1354.78284
1597.0 0.000626 1213.12463 1487.13452
1917.0 0.000522 1212.49097 1711.14917
2356.0 0.000424 1211.85254 2013.83850
2672.0 0.000374 1211.20911 2318.25610
2775.0 0.000360 1210.56104 2498.51709
2628.0 0.000381 1209.90784 2459.85083
2311.0 0.000433 1209.25012 2236.81738
2015.0 0.000496 1208.58752 1968.42578
1830.0 0.000546 1207.91992 1787.27930
1890.0 0.000529 1207.24780 1763.93152
2092.0 0.000478 1206.57092 1903.14282
2402.0 0.000416 1205.88916 2157.99365
2760.0 0.000362 1205.20288 2439.12085
2956.0 0.0003383 1204.51184 2624.35376
2784.0 0.000359 1203.81604 2608.04321
2523.0 0.000396 1203.11572 2392.15161
2064.0 0.000484 1202.41077 2083.10278
1708.0 0.000585 1201.70105 1786.70667
1484.0 0.000674 1200.98694 1558.90625
1332.0 0.000751 1200.26819 1410.48767
1227.0 0.000815 1199.54480 1325.54602
1208.0 0.000828 1198.81702 1280.73755
1159.0 0.000863 1198.08459 1257.21362
1110.0 0.000901 1197.34778 1243.72412
1160.0 0.000862 1196.60645 1234.81982
1102.0 0.000907 1195.86072 1229.13257
1123.0 0.000890 1195.11047 1223.90112
1112.0 0.000899 1194.35583 1219.58081
1099.0 0.000910 1193.59680 1215.93188
1093.0 0.000915 1192.83337 1212.79834
1124.0 0.000890 1192.06567 1210.06873
1090.0 0.000917 1191.29358 1207.66113
1094.0 0.000914 1190.51721 1205.51465
1090.0 0.000917 1189.73633 1203.58252
1113.0 0.000898 1188.95142 1201.82971
1069.0 0.000935 1188.16223 1200.22888
1085.0 0.000922 1187.36877 1198.75952
1077.0 0.000929 1186.57104 1197.40674
1114.0 0.000898 1185.76917 1196.15894
1069.0 0.000935 1184.96301 1193.87024
1086.0 0.000921 1184.15283 1192.87659
1091.0 0.000917 1183.33862 1191.97156
1117.0 0.000895 1182.52002 1191.15808
1089.0 0.000918 1181.69751 1190.44434
1086.0 0.000921 1180.87097 1189.84290
1059.0 0.000944 1180.04016 1189.37268
1087.0 0.000920 1179.20557 1189.06213
1061.0 0.000943 1178.36682 1185.30273
1083.0 0.000923 1177.52405 1185.68176
1073.0 0.000932 1176.67749 1186.47888
1071.0 0.000934 1175.82690 1188.95288
1077.0 0.000929 1174.97229 1192.22229
1084.0 0.000923 1174.11377 1198.95752
1104.0 0.000906 1173.25146 1212.48340
1117.0 0.000895 1172.38525 1237.62207
1178.0 0.000849 1171.51514 1279.28186
1246.0 0.000803 1170.64136 1339.19531
1367.0 0.000732 1169.76367 1411.66077
1439.0 0.000695 1168.88208 1480.31897
1455.0 0.000687 1167.99695 1519.79077
1413.0 0.000708 1167.10803 1509.50806
1263.0 0.000792 1166.21521 1454.23938
1178.0 0.000849 1165.31885 1379.49634
1119.0 0.000894 1164.41882 1308.64526
1121.0 0.000892 1163.51514 1253.86035
1111.0 0.000900 1162.60779 1217.51697
1103.0 0.000907 1161.69690 1196.13440
1123.0 0.000890 1160.78223 1184.47498
1115.0 0.000897 1159.86414 1180.27686
1112.0 0.000899 1158.94250 1176.77063
1137.0 0.000880 1158.01721 1174.58716
1101.0 0.000908 1157.08862 1173.15503
1117.0 0.000895 1156.15649 1172.27307
1112.0 0.000899 1155.22070 1171.93213
1168.0 0.000856 1154.28162 1172.43127
1196.0 0.000836 1153.33923 1175.37842
1194.0 0.000838 1152.39331 1187.90356
1303.0 0.000767 1151.44397 1235.73364
1425.0 0.000702 1150.49133 1391.72168
1651.0 0.000606 1149.53540 1810.88562
2269.0 0.000441 1148.57605 2719.59229
4096.0 0.0002441 1147.61353 4276.43066
7372.0 0.0001356 1146.64771 6312.22559
10408.0 0.0000961 1145.67859 8181.75342
11634.0 0.0000860 1144.70630 9024.97461
10519.0 0.0000951 1143.73083 8382.42969
7409.0 0.0001350 1142.75195 6597.46094
4222.0 0.0002369 1141.77014 4520.78955
2543.0 0.000393 1140.78528 2868.40308
1785.0 0.000560 1139.79700 1878.10669
1528.0 0.000654 1138.80591 1414.62842
1417.0 0.000706 1137.81152 1242.66736
1282.0 0.000780 1136.81421 1192.17676
1194.0 0.000838 1135.81384 1182.86816
1200.0 0.000833 1134.81055 1192.91077
1183.0 0.000845 1133.80408 1225.75793
1258.0 0.000795 1132.79480 1304.59583
1338.0 0.000747 1131.78259 1466.78650
1552.0 0.000644 1130.76721 1747.83606
2057.0 0.000486 1129.74927 2147.33618
2835.0 0.000353 1128.72827 2592.98682
3485.0 0.0002869 1127.70459 2937.34106
3600.0 0.0002778 1126.67786 3020.57300
3122.0 0.0003203 1125.64844 2794.21362
2381.0 0.000420 1124.61621 2374.41699
1694.0 0.000590 1123.58118 1931.40637
1328.0 0.000753 1122.54346 1580.98096
1180.0 0.000847 1121.50293 1357.71704
1124.0 0.000890 1120.45972 1238.92639
1100.0 0.000909 1119.41394 1183.93066
1072.0 0.000933 1118.36548 1160.04553
1048.0 0.000954 1117.31421 1148.95532
1066.0 0.000938 1116.26050 1142.70044
1071.0 0.000934 1115.20422 1138.41870
1077.0 0.000929 1114.14514 1135.18811
1059.0 0.000944 1113.08374 1132.89709
1024.0 0.000977 1112.01990 1131.22766
1064.0 0.000940 1110.95325 1145.63354
1052.0 0.000951 1109.88440 1147.94727
1054.0 0.000949 1108.81299 1157.91492
1058.0 0.000945 1107.73901 1182.12268
1105.0 0.000905 1106.66284 1231.18469
1206.0 0.000829 1105.58423 1313.41919
1339.0 0.000747 1104.50305 1424.75061
1429.0 0.000700 1103.41968 1540.51025
1529.0 0.000654 1102.33411 1619.57849
1551.0 0.000645 1101.24609 1626.99841
1440.0 0.000694 1100.15576 1564.22522
1325.0 0.000755 1099.06323 1469.12402
1231.0 0.000812 1097.96851 1383.47803
1175.0 0.000851 1096.87134 1328.65515
1196.0 0.000836 1095.77222 1301.85669
1154.0 0.000867 1094.67090 1286.77881
1144.0 0.000874 1093.56738 1282.19763
1144.0 0.000874 1092.46179 1261.98303
1152.0 0.000868 1091.35400 1242.36121
1118.0 0.000894 1090.24414 1225.87585
1104.0 0.000906 1089.13232 1219.17798
1128.0 0.000887 1088.01843 1220.59314
1143.0 0.000875 1086.90234 1229.63733
1185.0 0.000844 1085.78442 1246.18152
1226.0 0.000816 1084.66455 1272.13599
1267.0 0.000789 1083.54260 1314.64783
1352.0 0.000740 1082.41882 1393.17102
1437.0 0.000696 1081.29321 1552.44641
1655.0 0.000604 1080.16553 1878.22180
2063.0 0.000485 1079.03613 2500.22168
3038.0 0.0003292 1077.90491 3555.16260
4983.0 0.0002007 1076.77173 5093.26367
8402.0 0.0001190 1075.63684 6957.75928
11971.0 0.0000835 1074.50024 8715.16797
13537.0 0.0000739 1073.36182 9732.79297
12618.0 0.0000793 1072.22156 9518.63086
9443.0 0.0001059 1071.07971 8174.98779
5800.0 0.0001724 1069.93628 6309.95215
3585.0 0.0002789 1068.79089 4527.60889
2768.0 0.000361 1067.64404 3170.73804
2610.0 0.000383 1066.49561 2315.13013
2621.0 0.000382 1065.34546 1873.02625
2746.0 0.000364 1064.19385 1719.85938
2903.0 0.0003445 1063.04065 1777.50879
2984.0 0.0003351 1061.88574 2035.78381
3191.0 0.0003134 1060.72949 2527.06128
3441.0 0.0002906 1059.57178 3272.64893
3811.0 0.0002624 1058.41248 4219.06006
4212.0 0.0002374 1057.25183 5190.94141
4698.0 0.0002129 1056.08972 5885.22998
4878.0 0.0002050 1054.92615 5995.84424
4727.0 0.0002116 1053.76123 5454.31982
4290.0 0.0002331 1052.59497 4511.17139
3556.0 0.0002812 1051.42725 3496.38037
2891.0 0.0003459 1050.25842 2635.00146
2284.0 0.000438 1049.08826 2016.92932
1777.0 0.000563 1047.91650 1630.09827
1474.0 0.000678 1046.74390 1413.24622
1288.0 0.000776 1045.56995 1298.04431
1213.0 0.000824 1044.39478 1236.40808
1143.0 0.000875 1043.21826 1200.28113
1124.0 0.000890 1042.04077 1176.13184
1077.0 0.000929 1040.86206 1158.14136
1099.0 0.000910 1039.68213 1143.87610
1077.0 0.000929 1038.50122 1132.21802
1031.0 0.000970 1037.31921 1122.55054
1038.0 0.000963 1036.13599 1114.00781
1040.0 0.000962 1034.95190 1107.28198
1035.0 0.000966 1033.76672 1086.25818
1004.0 0.000996 1032.58057 1082.77539
1052.0 0.000951 1031.39343 1079.97510
1020.0 0.000980 1030.20532 1078.10486
1027.0 0.000974 1029.01624 1077.36426
1069.0 0.000935 1027.82629 1078.31433
1105.0 0.000905 1026.63550 1082.29773
1117.0 0.000895 1025.44373 1092.11755
1199.0 0.000834 1024.25110 1112.74866
1284.0 0.000779 1023.05780 1151.36743
1360.0 0.000735 1021.86346 1215.59363
1367.0 0.000732 1020.66852 1309.78198
1435.0 0.000697 1019.47278 1429.29761
1554.0 0.000644 1018.27612 1556.38501
1645.0 0.000608 1017.07892 1659.97449
1664.0 0.000601 1015.88104 1707.94031
1626.0 0.000615 1014.68237 1683.87024
1532.0 0.000653 1013.48303 1649.85876
1490.0 0.000671 1012.28308 1652.94397
1484.0 0.000674 1011.08258 1752.58203
1578.0 0.000634 1009.88129 1986.39832
2152.0 0.000465 1008.67957 2333.42285
2992.0 0.0003342 1007.47723 2688.72485
3574.0 0.0002798 1006.27429 2894.46973
3600.0 0.0002778 1005.07092 2836.73779
3066.0 0.0003262 1003.86707 2518.30859
2138.0 0.000468 1002.66260 2075.19873
1458.0 0.000686 1001.45776 1656.70752
1153.0 0.000867 1000.25256 1352.06104
1081.0 0.000925 999.04675 1171.22278
1042.0 0.000960 997.84070 1084.50195
1008.0 0.000992 996.63428 1046.55981
976.0 0.001025 995.42731 1031.54871
953.0 0.001049 994.22015 1025.17395
941.0 0.001063 993.01270 1021.75580
967.0 0.001034 991.80481 1019.43646
956.0 0.001046 990.59680 1017.68005
950.0 0.001053 989.38849 1016.34143
967.0 0.001034 988.17975 1015.34454
964.0 0.001037 986.97101 1014.68500
966.0 0.001035 985.76202 1014.37561
950.0 0.001053 984.55292 1014.47266
961.0 0.001041 983.34344 1015.11853
990.0 0.001010 982.13397 1016.63232
976.0 0.001025 980.92444 1019.65436
995.0 0.001005 979.71460 1025.30408
1004.0 0.000996 978.50482 1035.21118
1040.0 0.000962 977.29504 1051.19836
1091.0 0.000917 976.08502 1074.47290
1138.0 0.000879 974.87512 1102.88098
1194.0 0.000838 973.66522 1142.79944
1231.0 0.000812 972.45520 1173.09070
1254.0 0.000797 971.24536 1191.14319
1269.0 0.000788 970.03558 1195.44641
1326.0 0.000754 968.82568 1187.99512
1346.0 0.000743 967.61609 1184.19165
1363.0 0.000734 966.40656 1199.29419
1359.0 0.000736 965.19696 1246.26685
1427.0 0.000701 963.98779 1337.23779
1430.0 0.000699 962.77869 1475.55664
1472.0 0.000679 961.56964 1654.87854
1527.0 0.000655 960.36090 1854.19495
1671.0 0.000598 959.15247 2040.58118
1805.0 0.000554 957.94409 2180.49390
1999.0 0.000500 956.73615 2243.95752
2073.0 0.000482 955.52844 2211.17090
2132.0 0.000469 954.32104 2103.34473
2015.0 0.000496 953.11383 1991.16772
1996.0 0.000501 951.90710 1960.10669
2039.0 0.000490 950.70068 2081.64746
2305.0 0.000434 949.49451 2396.89209
2984.0 0.0003351 948.28888 2898.43726
3955.0 0.0002528 947.08368 3513.24780
4821.0 0.0002074 945.87878 4095.16626
5368.0 0.0001863 944.67444 4446.34229
5204.0 0.0001922 943.47058 4417.56445
4464.0 0.0002240 942.26697 4022.21289
3556.0 0.0002812 941.06415 3453.65942
2873.0 0.0003481 939.86169 2923.26001
2561.0 0.000390 938.65967 2584.49463
2540.0 0.000394 937.45844 2515.71924
2722.0 0.000367 936.25769 2720.88452
3136.0 0.0003189 935.05737 3111.91895
3445.0 0.0002903 933.85785 3545.42554
3617.0 0.0002765 932.65900 3830.48853
3600.0 0.0002778 931.46051 3808.59985
3225.0 0.0003101 930.26294 3465.70239
2817.0 0.000355 929.06598 2935.07715
2306.0 0.000434 927.86957 2377.82104
2000.0 0.000500 926.67407 1903.74084
1662.0 0.000602 925.47925 1559.22913
1407.0 0.000711 924.28522 1340.10547
1261.0 0.000793 923.09174 1216.02344
1217.0 0.000822 921.89929 1152.87280
1244.0 0.000804 920.70752 1125.34241
1278.0 0.000782 919.51648 1120.14392
1349.0 0.000741 918.32642 1134.67224
1499.0 0.000667 917.13721 1174.85327
1675.0 0.000597 915.94867 1252.84814
1908.0 0.000524 914.76123 1383.18811
2146.0 0.000466 913.57465 1576.19141
2412.0 0.000415 912.38885 1829.89087
2710.0 0.000369 911.20410 2123.67651
2922.0 0.0003422 910.02039 2416.64404
2942.0 0.0003399 908.83734 2659.69263
2829.0 0.000353 907.65552 2829.77002
2612.0 0.000383 906.47467 2959.66895
2362.0 0.000423 905.29474 3101.84058
2372.0 0.000422 904.11591 3275.37427
2536.0 0.000394 902.93817 3454.57324
2768.0 0.000361 901.76135 3606.08496
3217.0 0.0003108 900.58575 3749.82544
3791.0 0.0002638 899.41125 3950.64258
4741.0 0.0002109 898.23773 4223.60254
5669.0 0.0001764 897.06543 4475.71289
6253.0 0.0001599 895.89429 4536.05811
5828.0 0.0001716 894.72437 4269.97607
4803.0 0.0002082 893.55542 3705.12402
3313.0 0.0003018 892.38782 3006.36597
2258.0 0.000443 891.22137 2346.76709
1595.0 0.000627 890.05609 1832.04333
1362.0 0.000734 888.89215 1487.73694
1263.0 0.000792 887.72943 1282.35742
1159.0 0.000863 886.56787 1164.87988
1108.0 0.000903 885.40771 1093.77222
1034.0 0.000967 884.24890 1039.71960
1024.0 0.000977 883.09125 1004.46393
946.0 0.001057 881.93506 978.05530
904.0 0.001106 880.78021 958.67938
924.0 0.001082 879.62659 944.72955
919.0 0.001088 878.47443 934.59088
887.0 0.001127 877.32373 926.90930
884.0 0.001131 876.17426 920.74878
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561.0 . . .
_pd_meas_number_of_points        6267
_pd_proc_number_of_points        6267

_reflns_number_total             2242
_reflns_limit_h_min              0
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              -13
_reflns_limit_l_max              11
_reflns_d_resolution_high        0.820
_reflns_d_resolution_low         9.884
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

# start Validation Reply Form
_vrf_PLAT044_PWW_publ            
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     2.0068 Check
RESPONSE: The crystal density has not been experimentally measured.  
;
# end Validation Reply Form
