#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:07:03 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1187 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000016
loop_
_publ_author_name
'Williams, P. Andrew'
'Hughes, Colan. E.'
'Buanz, Asma B. M.'
'Gaisford, Simon'
'Harris, Kenneth D. M.'
_publ_section_title
;
 Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of
 Polymorphism and New Hydrate Phases, with Rationalization of
 Hydration/Dehydration Processes
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              12136
_journal_page_last               12145
_journal_paper_doi               10.1021/jp401547f
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C18 H22 N2 O5'
_chemical_formula_weight         346.38
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2013-05-09T16:47
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-05-09T16:47  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.0115(35)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.1112(5)
_cell_length_b                   5.42130(17)
_cell_length_c                   13.7691(5)
_cell_volume                     890.29(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      294
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2013-05-09T16:47|PHEHH||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        70.00196
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        3868
_pd_phase_name                   'Phenylalanine hemihydrate'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        70.00987
_pd_proc_2theta_range_min        4.00792
_pd_proc_info_datetime           2013-05-09T16:47:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    1649.92     2:   -1766.58     3:    693.800     4:   -179.157    
      5:    83.7192     6:   -107.183     7:    136.613     8:   -152.244    
      9:    154.939    10:   -114.131    11:    29.2524    12:    56.7405    
     13:   -82.2995    14:    34.8510    15:    25.6061    16:   -37.8307    
     17:    24.4648    18:   -21.2121    19:    13.5298    20:    11.9516    
     21:   -30.2583    22:    24.0103    23:   -7.96025    24:   -5.21255    
     25:    11.9128    26:   -9.22746    27:   0.900061    28:    4.41586    
     29:   -8.62295    30:    7.86254    31:   -3.63368    32:    2.71480    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =  205.085 #2(GV)   =   15.671 #3(GW)   =    0.482
 #4(GP)   =    0.000 #5(LX)   =    2.846 #6(LY)   =   36.919
 #7(S/L)  =   0.0216 #8(H/L)  =   0.0215
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.159 #15(L22) =   -1.356 #16(L33) =   -0.154
 #17(L12) =    0.024 #18(L13) =    0.015 #19(L23) =    0.018
 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_prof_R_factor        0.0221
_pd_proc_ls_prof_wR_expected     0.0253
_pd_proc_ls_prof_wR_factor       0.0296
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_restraints     133
_refine_ls_R_Fsqd_factor         0.16533
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         13.559
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             445
_cod_data_source_file            jp401547f_si_002.cif
_cod_data_source_block           PHEHH_publ
_cod_original_cell_volume        890.29(8)
_cod_database_code               1000016
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
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
O O1 -0.6076(9) 0.1623(18) -0.38044(16) 1.0 Uiso 0.0401(15) 2
O O2 -0.4298(9) 0.1327(22) -0.38981(18) 1.0 Uiso 0.0401(15) 2
C C3 -0.5137(6) 0.2613(12) -0.38219(9) 1.0 Uiso 0.0401(15) 2
C C4 -0.5013(6) 0.5399(13) -0.37506(13) 1.0 Uiso 0.0401(15) 2
H H5 -0.4510(9) 0.5949(18) -0.4193(4) 1.0 Uiso 0.0481(18) 2
N N6 -0.6171(9) 0.6537(18) -0.4086(7) 1.0 Uiso 0.0401(15) 2
H H7 -0.6725(18) 0.566(24) -0.378(11) 1.0 Uiso 0.0481(18) 2
H H8 -0.616(7) 0.828(9) -0.389(11) 1.0 Uiso 0.0481(18) 2
H H9 -0.638(7) 0.641(31) -0.4805(16) 1.0 Uiso 0.0481(18) 2
C C10 -0.4508(7) 0.6117(18) -0.26885(26) 1.0 Uiso 0.0401(15) 2
H H11 -0.3808(5) 0.5199(33) -0.2488(4) 1.0 Uiso 0.0481(18) 2
H H12 -0.4339(14) 0.7886(21) -0.2668(7) 1.0 Uiso 0.0481(18) 2
C C13 -0.5286(5) 0.5570(11) -0.19674(24) 1.0 Uiso 0.0401(15) 2
C C14 -0.6134(6) 0.7194(11) -0.1826(4) 1.0 Uiso 0.0401(15) 2
C C15 -0.6842(5) 0.6680(19) -0.1165(5) 1.0 Uiso 0.0401(15) 2
C C16 -0.6726(7) 0.4521(21) -0.0621(4) 1.0 Uiso 0.0401(15) 2
C C17 -0.5899(9) 0.2871(14) -0.0740(4) 1.0 Uiso 0.0401(15) 2
C C18 -0.5172(6) 0.3379(14) -0.1413(4) 1.0 Uiso 0.0401(15) 2
H H19 -0.6252(10) 0.8722(10) -0.2211(6) 1.0 Uiso 0.0481(18) 2
H H20 -0.7417(5) 0.7876(27) -0.1061(9) 1.0 Uiso 0.0481(18) 2
H H21 -0.7185(10) 0.4247(30) -0.0111(5) 1.0 Uiso 0.0481(18) 2
H H22 -0.5765(13) 0.1417(15) -0.0313(5) 1.0 Uiso 0.0481(18) 2
H H23 -0.4565(7) 0.2229(21) -0.1479(7) 1.0 Uiso 0.0481(18) 2
O O24 -0.8367(10) 0.5974(19) -0.38417(26) 1.0 Uiso 0.0401(15) 2
O O25 -1.0172(9) 0.6181(19) -0.38758(21) 1.0 Uiso 0.0401(15) 2
C C26 -0.9287(7) 0.4942(10) -0.37993(13) 1.0 Uiso 0.0401(15) 2
C C27 -0.9336(5) 0.2167(10) -0.36544(15) 1.0 Uiso 0.0401(15) 2
H H28 -1.0097(6) 0.1576(15) -0.3905(5) 1.0 Uiso 0.0481(18) 2
N N29 -0.8524(9) 0.0930(19) -0.4212(6) 1.0 Uiso 0.0401(15) 2
H H30 -0.7788(11) 0.172(8) -0.404(4) 1.0 Uiso 0.0481(18) 2
H H31 -0.846(4) -0.082(4) -0.403(5) 1.0 Uiso 0.0481(18) 2
H H32 -0.8797(24) 0.109(11) -0.4922(6) 1.0 Uiso 0.0481(18) 2
C C33 -0.9030(7) 0.1591(12) -0.25516(28) 1.0 Uiso 0.0401(15) 2
H H34 -0.8849(11) -0.0166(16) -0.2463(8) 1.0 Uiso 0.0481(18) 2
H H35 -0.8377(6) 0.2577(25) -0.22616(30) 1.0 Uiso 0.0481(18) 2
C C36 -1.0007(6) 0.2204(10) -0.20436(25) 1.0 Uiso 0.0401(15) 2
C C37 -1.0957(7) 0.0719(11) -0.21524(33) 1.0 Uiso 0.0401(15) 2
C C38 -1.1842(6) 0.1307(16) -0.1683(5) 1.0 Uiso 0.0401(15) 2
C C39 -1.1792(7) 0.3392(18) -0.1095(5) 1.0 Uiso 0.0401(15) 2
C C40 -1.0860(9) 0.4872(12) -0.09814(33) 1.0 Uiso 0.0401(15) 2
C C41 -0.9967(7) 0.4287(13) -0.1453(4) 1.0 Uiso 0.0401(15) 2
H H42 -1.1012(11) -0.0741(10) -0.2578(4) 1.0 Uiso 0.0481(18) 2
H H43 -1.2497(7) 0.0219(23) -0.1747(7) 1.0 Uiso 0.0481(18) 2
H H44 -1.2390(10) 0.3725(25) -0.0716(6) 1.0 Uiso 0.0481(18) 2
H H45 -1.0792(13) 0.6264(13) -0.0520(4) 1.0 Uiso 0.0481(18) 2
H H46 -0.9292(8) 0.5319(20) -0.1352(6) 1.0 Uiso 0.0481(18) 2
O O47 -1.2420(15) 0.4368(32) -0.4037(12) 1.0 Uiso 0.071(8) 2
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
O 10.0 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
C 36.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 44.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
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
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
? ? ? ? ? ? ? ?
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
? ? ? ? ? ?
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
5057.0 0.0001977 4942.10645 4942.10596
4943.0 0.0002023 4934.70117 4934.70166
4859.0 0.0002058 4926.01953 4926.01758
5026.0 0.0001990 4916.17676 4916.17578
5030.0 0.0001988 4905.28125 4905.28174
4765.0 0.0002099 4893.43652 4893.43555
4867.0 0.0002055 4880.73633 4880.73535
4914.0 0.0002035 4867.27002 4867.26953
4852.0 0.0002061 4853.12158 4853.12158
4868.0 0.0002054 4838.36914 4838.36816
4889.0 0.0002045 4823.08447 4823.08594
4703.0 0.0002126 4807.33643 4807.33545
4688.0 0.0002133 4791.18750 4791.18701
4912.0 0.0002036 4774.69580 4774.69580
4743.0 0.0002108 4757.91650 4757.91650
4710.0 0.0002123 4740.89893 4740.90039
4754.0 0.0002103 4723.69092 4723.69189
4644.0 0.0002153 4706.33447 4706.33594
4711.0 0.0002123 4688.86865 4688.86865
4677.0 0.0002138 4671.33154 4671.33008
4727.0 0.0002116 4653.75488 4653.75488
4657.0 0.0002147 4636.16992 4636.16895
4615.0 0.0002167 4618.60498 4618.60449
4437.0 0.0002254 4601.08301 4601.08252
4682.0 0.0002136 4583.63037 4583.62988
4693.0 0.0002131 4566.26514 4566.26367
4605.0 0.0002172 4549.00684 4549.00732
4627.0 0.0002161 4531.87305 4531.87305
4509.0 0.0002218 4514.87695 4514.87744
4507.0 0.0002219 4498.03271 4498.03076
4538.0 0.0002204 4481.35107 4481.35107
4545.0 0.0002200 4464.84375 4464.84375
4478.0 0.0002233 4448.51709 4448.51563
4491.0 0.0002227 4432.38037 4432.37939
4464.0 0.0002240 4416.43896 4416.43799
4452.0 0.0002246 4400.69727 4400.69727
4373.0 0.0002287 4385.16113 4385.16113
4370.0 0.0002288 4369.83105 4369.83105
4298.0 0.0002327 4354.71191 4354.71191
4406.0 0.0002270 4339.80371 4339.80420
4468.0 0.0002238 4325.10645 4325.10742
4384.0 0.0002281 4310.62158 4310.62158
4326.0 0.0002312 4296.34766 4296.34619
4383.0 0.0002282 4282.28320 4282.28369
4281.0 0.0002336 4268.42676 4268.42627
4261.0 0.0002347 4254.77637 4254.77539
4327.0 0.0002311 4241.33008 4241.32910
4275.0 0.0002339 4228.08350 4228.08398
4177.0 0.0002394 4215.03369 4215.03369
4185.0 0.0002389 4202.17773 4202.17920
4193.0 0.0002385 4189.51221 4189.51221
4233.0 0.0002362 4177.03174 4177.03027
4273.0 0.0002340 4164.73291 4164.73438
4236.0 0.0002361 4152.61182 4152.61230
4171.0 0.0002398 4140.66309 4140.66309
4061.0 0.0002462 4128.88232 4128.88184
4075.0 0.0002454 4117.26465 4117.26514
3986.0 0.0002509 4105.80664 4105.80713
4160.0 0.0002404 4094.50269 4094.50220
4030.0 0.0002481 4083.34766 4083.34814
4146.0 0.0002412 4072.33740 4072.33691
4045.0 0.0002472 4061.46680 4061.46655
4129.0 0.0002422 4050.73145 4050.73096
4118.0 0.0002428 4040.12671 4040.12695
4039.0 0.0002476 4029.64819 4029.64844
3990.0 0.0002506 4019.29150 4019.29102
4050.0 0.0002469 4009.05078 4009.05029
4014.0 0.0002491 3998.92310 3998.92261
3974.0 0.0002516 3988.90454 3988.90381
4061.0 0.0002462 3978.98999 3978.98999
3940.0 0.0002538 3969.17554 3969.17603
3883.0 0.0002575 3959.45801 3959.45850
3955.0 0.0002528 3949.83350 3949.83350
3899.0 0.0002565 3940.29810 3940.29834
3963.0 0.0002523 3930.84692 3930.84717
3884.0 0.0002575 3921.47925 3921.47998
3882.0 0.0002576 3912.18970 3912.18970
3952.0 0.0002530 3902.97681 3902.97632
3853.0 0.0002595 3893.83643 3893.83618
3874.0 0.0002581 3884.76563 3884.76587
3863.0 0.0002589 3875.76270 3875.76245
3889.0 0.0002571 3866.82397 3866.82349
3810.0 0.0002625 3857.94849 3857.94800
3798.0 0.0002633 3849.13208 3849.13184
3889.0 0.0002571 3840.37378 3840.37402
3859.0 0.0002591 3831.67139 3831.67163
3892.0 0.0002569 3823.02271 3823.02295
3735.0 0.0002677 3814.42627 3814.42627
3885.0 0.0002574 3805.88013 3805.87939
3806.0 0.0002627 3797.38257 3797.38232
3757.0 0.0002662 3788.93311 3788.93286
3804.0 0.0002629 3780.52979 3780.53027
3777.0 0.0002648 3772.17163 3772.17163
3909.0 0.0002558 3763.85645 3763.85620
3776.0 0.0002648 3755.58447 3755.58496
3749.0 0.0002667 3747.35474 3747.35474
3719.0 0.0002689 3739.16602 3739.16602
3792.0 0.0002637 3731.01807 3731.01807
3749.0 0.0002667 3722.90967 3722.90967
3738.0 0.0002675 3714.84082 3714.84106
3711.0 0.0002695 3706.81055 3706.81030
3718.0 0.0002690 3698.81958 3698.81860
3732.0 0.0002680 3690.86621 3690.86548
3689.0 0.0002711 3682.95093 3682.95093
3606.0 0.0002773 3675.07422 3690.94995
3609.0 0.0002771 3667.23486 3684.11011
3713.0 0.0002693 3659.43311 3677.41260
3638.0 0.0002749 3651.66943 3670.87915
3555.0 0.0002813 3643.94336 3664.52954
3730.0 0.0002681 3636.25562 3658.39282
3664.0 0.0002729 3628.60596 3652.50537
3671.0 0.0002724 3620.99512 3646.91602
3535.0 0.0002829 3613.42188 3641.69458
3593.0 0.0002783 3605.88818 3636.93555
3649.0 0.0002740 3598.39331 3632.79175
3648.0 0.0002741 3590.93848 3629.53638
3685.0 0.0002714 3583.52344 3627.81445
3607.0 0.0002772 3576.14819 3629.20508
3666.0 0.0002728 3568.81396 3636.55786
3790.0 0.0002639 3561.52124 3652.27417
3732.0 0.0002680 3554.26978 3675.54248
3746.0 0.0002670 3547.05908 3706.94434
3722.0 0.0002687 3539.89209 3741.18726
3750.0 0.0002667 3532.76782 3781.01611
3813.0 0.0002623 3525.68677 3823.49414
3789.0 0.0002639 3518.64941 3869.56763
3883.0 0.0002575 3511.65601 3922.20508
3881.0 0.0002577 3504.70752 3975.23242
4006.0 0.0002496 3497.80396 4038.93262
4039.0 0.0002476 3490.94604 4103.70557
4170.0 0.0002398 3484.13428 4177.33203
4081.0 0.0002450 3477.36816 4260.62402
4275.0 0.0002339 3470.64941 4347.73145
4257.0 0.0002349 3463.97754 4450.58350
4384.0 0.0002281 3457.35327 4564.47949
4574.0 0.0002186 3450.77661 4690.40918
4784.0 0.0002090 3444.24829 4838.45361
4959.0 0.0002017 3437.76855 5009.18311
5033.0 0.0001987 3431.33765 5206.60840
5396.0 0.0001853 3424.95581 5442.20850
5689.0 0.0001758 3418.62305 5729.45215
6133.0 0.0001631 3412.33960 6087.85645
6696.0 0.0001493 3406.10645 6553.36328
7522.0 0.0001329 3399.92310 7194.54004
8423.0 0.0001187 3393.78955 8104.58447
9576.0 0.0001044 3387.70605 9212.36914
9760.0 0.0001025 3381.67334 9813.56836
8716.0 0.0001147 3375.69067 8623.27637
6412.0 0.0001560 3369.75854 6358.43066
4676.0 0.0002139 3363.87695 4825.56836
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2161.0 0.000463 2061.63232 2135.20532
2221.0 0.000450 2059.34912 2151.04761
2220.0 0.000450 2057.07080 2177.18896
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2304.0 0.000434 2052.52832 2289.51099
2471.0 0.000405 2050.26416 2395.21875
2521.0 0.000397 2048.00439 2548.99097
2725.0 0.000367 2045.74915 2765.74292
3000.0 0.0003333 2043.49854 3058.53613
3411.0 0.0002932 2041.25220 3430.52661
3736.0 0.0002677 2039.01038 3855.12842
4084.0 0.0002449 2036.77258 4251.60059
4365.0 0.0002291 2034.53931 4486.45508
4263.0 0.0002346 2032.30994 4419.78857
3871.0 0.0002583 2030.08508 4040.18726
3470.0 0.0002882 2027.86401 3531.18506
3001.0 0.0003332 2025.64685 3093.56885
2805.0 0.000357 2023.43396 2821.21509
2641.0 0.000379 2021.22485 2722.17139
2730.0 0.000366 2019.01978 2761.66650
2797.0 0.000358 2016.81860 2893.56128
3006.0 0.0003327 2014.62134 3063.24072
3202.0 0.0003123 2012.42749 3202.42065
3268.0 0.0003060 2010.23779 3231.48462
3122.0 0.0003203 2008.05151 3099.20581
2856.0 0.0003501 2005.86902 2846.90698
2540.0 0.000394 2003.69031 2577.76636
2212.0 0.000452 2001.51489 2362.37500
2194.0 0.000456 1999.34338 2219.53857
2064.0 0.000484 1997.17505 2136.81812
2076.0 0.000482 1995.01062 2092.10645
1998.0 0.000501 1992.84949 2067.18677
2059.0 0.000486 1990.69214 2051.45752
2028.0 0.000493 1988.53772 2040.01770
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2056.0 0.000486 1984.23962 2023.17444
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1896.0 0.000527 1979.95520 2010.64661
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2022.0 0.000495 1975.68396 2000.59399
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1885.0 0.000531 1971.42603 1992.10229
1909.0 0.000524 1969.30188 1988.27039
1946.0 0.000514 1967.18127 1984.65173
1958.0 0.000511 1965.06360 1973.12341
1965.0 0.000509 1962.94922 1970.31592
2001.0 0.000500 1960.83826 1967.59790
1885.0 0.000531 1958.73047 1964.95325
1960.0 0.000510 1956.62598 1962.37476
1896.0 0.000527 1954.52454 1959.85144
1959.0 0.000510 1952.42651 1957.37659
1905.0 0.000525 1950.33142 1954.94275
1950.0 0.000513 1948.23987 1952.54651
1911.0 0.000523 1946.15161 1950.18213
1911.0 0.000523 1944.06604 1944.06592
1994.0 0.000502 1941.98413 1941.98413
1877.0 0.000533 1939.90515 1939.90540
1899.0 0.000527 1937.82959 1937.82971
1927.0 0.000519 1935.75732 1935.75659
1964.0 0.000509 1933.68823 1933.68848
1927.0 0.000519 1931.62256 1931.62219
1892.0 0.000529 1929.55969 1929.55969
1887.0 0.000530 1927.50049 1927.50000
1918.0 0.000521 1925.44409 1925.63757
1852.0 0.000540 1923.39136 1923.59839
1858.0 0.000538 1921.34180 1921.56250
1860.0 0.000538 1919.29565 1919.53271
1932.0 0.000518 1917.25281 1917.50854
1881.0 0.000532 1915.21313 1915.48914
1897.0 0.000527 1913.17712 1913.47571
1833.0 0.000546 1911.14404 1911.46790
1847.0 0.000541 1909.11487 1909.46716
1909.0 0.000524 1907.08850 1907.47388
1935.0 0.000517 1905.06628 1905.48999
1954.0 0.000512 1903.04675 1903.51416
1962.0 0.000510 1901.03137 1901.54993
1834.0 0.000545 1899.01880 1899.59729
1853.0 0.000540 1897.01050 1897.65955
1895.0 0.000528 1895.00500 1895.73938
1899.0 0.000527 1893.00305 1893.84021
1878.0 0.000532 1891.00537 1891.97058
1878.0 0.000532 1889.01062 1890.14026
1885.0 0.000531 1887.02014 1905.68372
1877.0 0.000533 1885.03259 1904.89136
1904.0 0.000525 1883.04956 1904.36011
1863.0 0.000537 1881.06946 1904.24097
1902.0 0.000526 1879.09375 1904.76221
1921.0 0.000521 1877.12134 1906.22412
1955.0 0.000512 1875.15320 1908.98743
1918.0 0.000521 1873.18823 1913.46057
1911.0 0.000523 1871.22791 1920.03430
1937.0 0.000516 1869.27075 1928.78796
1852.0 0.000540 1867.31824 1939.07239
1920.0 0.000521 1865.36902 1951.89001
1936.0 0.000517 1863.42444 1958.49072
2036.0 0.000491 1861.48352 1958.29004
1955.0 0.000512 1859.54675 1950.60083
1933.0 0.000517 1857.61389 1939.14404
1862.0 0.000537 1855.68506 1928.64905
1889.0 0.000529 1853.76099 1921.66785
1836.0 0.000545 1851.84033 1918.63025
1894.0 0.000528 1849.92480 1918.84387
1885.0 0.000531 1848.01270 1921.38940
1847.0 0.000541 1846.10571 1925.63745
1917.0 0.000522 1844.20239 1931.34985
1894.0 0.000528 1842.30420 1938.57190
1847.0 0.000541 1840.40967 1947.54700
1979.0 0.000505 1838.52039 1958.66284
1946.0 0.000514 1836.63489 1972.50977
1867.0 0.000536 1834.75452 1989.97546
2029.0 0.000493 1832.87817 2012.54077
2075.0 0.000482 1831.00708 2042.73560
2016.0 0.000496 1829.14014 2084.98730
2177.0 0.000459 1827.27844 2146.65405
2285.0 0.000438 1825.42090 2239.40430
2509.0 0.000399 1823.56873 2380.29468
2705.0 0.000370 1821.72083 2592.65356
2981.0 0.0003355 1819.87781 2904.30151
3331.0 0.0003002 1818.04028 3340.69092
3956.0 0.0002528 1816.20703 3916.22290
4608.0 0.0002170 1814.37952 4635.57471
5483.0 0.0001824 1812.55640 5482.54004
6347.0 0.0001576 1810.73889 6353.65820
7114.0 0.0001406 1808.92627 7042.32080
7306.0 0.0001369 1807.11890 7319.16260
6798.0 0.0001471 1805.31677 7012.85889
6376.0 0.0001568 1803.51978 6170.32227
5133.0 0.0001948 1801.72803 5099.32422
4079.0 0.0002452 1799.94189 4103.75439
3223.0 0.0003103 1798.16089 3330.74731
2772.0 0.000361 1796.38538 2801.68384
2541.0 0.000394 1794.61536 2470.37500
2238.0 0.000447 1792.85083 2274.74292
2146.0 0.000466 1791.09180 2156.60718
2069.0 0.000483 1789.33875 2082.20337
1983.0 0.000504 1787.59070 2030.80164
2014.0 0.000497 1785.84839 1992.75305
1875.0 0.000533 1784.11230 1963.03516
1920.0 0.000521 1782.38147 1939.02136
1824.0 0.000548 1780.65710 1919.22083
1933.0 0.000517 1778.93787 1902.64966
1874.0 0.000534 1777.22510 1888.63855
1955.0 0.000512 1775.51770 1876.68103
1758.0 0.000569 1773.81689 1866.41479
1840.0 0.000543 1772.12146 1857.97778
1823.0 0.000549 1770.43274 1850.35156
1833.0 0.000546 1768.74951 1843.77759
1807.0 0.000553 1767.07288 1838.15271
1883.0 0.000531 1765.40198 1833.41418
1717.0 0.000582 1763.73792 1829.55359
1812.0 0.000552 1762.07947 1826.62842
1826.0 0.000548 1760.42786 1824.82825
1801.0 0.000555 1758.78198 1824.56580
1843.0 0.000543 1757.14307 1828.34448
1831.0 0.000546 1755.51013 1834.24231
1857.0 0.000539 1753.88367 1846.03247
1876.0 0.000533 1752.26392 1866.81238
1864.0 0.000536 1750.65051 1900.51831
1908.0 0.000524 1749.04382 1951.31677
2073.0 0.000482 1747.44360 2022.73560
2188.0 0.000457 1745.85022 2114.79395
2296.0 0.000436 1744.26331 2220.53418
2297.0 0.000435 1742.68347 2323.73364
2310.0 0.000433 1741.10986 2398.66260
2430.0 0.000412 1739.54346 2417.70190
2348.0 0.000426 1737.98340 2351.68018
2313.0 0.000432 1736.43079 2259.90601
2137.0 0.000468 1734.88452 2154.54590
1999.0 0.000500 1733.34558 2059.75195
1916.0 0.000522 1731.81323 1990.25037
2035.0 0.000491 1730.28821 1951.87573
1955.0 0.000512 1728.76978 1942.67053
2060.0 0.000485 1727.25891 1956.63818
1911.0 0.000523 1725.75464 1984.83484
2018.0 0.000496 1724.25732 2014.71179
2001.0 0.000500 1722.76782 2032.65417
2080.0 0.000481 1721.28503 2028.60315
1972.0 0.000507 1719.80969 2003.94873
1906.0 0.000525 1718.34131 1975.49902
2037.0 0.000491 1716.88062 1963.18384
1889.0 0.000529 1715.42676 1979.47363
2006.0 0.000499 1713.98059 2027.47290
2100.0 0.000476 1712.54138 2100.13428
2158.0 0.000463 1711.11011 2181.29468
2248.0 0.000445 1709.68555 2239.37817
2209.0 0.000453 1708.26892 2245.75977
2187.0 0.000457 1706.85938 2185.78320
2102.0 0.000476 1705.45764 2079.58838
2011.0 0.000497 1704.06299 1965.78027
1895.0 0.000528 1702.67639 1871.57959
1789.0 0.000559 1701.29700 1806.11536
1785.0 0.000560 1699.92517 1766.36914
1698.0 0.000589 1698.56091 1744.25598
1759.0 0.000569 1697.20410 1732.13599
1875.0 0.000533 1695.85547 1724.96814
1635.0 0.000612 1694.51392 1720.13904
1724.0 0.000580 1693.18042 1716.50952
1756.0 0.000569 1691.85413 1713.62085
1650.0 0.000606 1690.53613 1711.28662
1735.0 0.000576 1689.22534 1709.42664
1709.0 0.000585 1687.92273 1708.01855
1659.0 0.000603 1686.62744 1707.09009
1727.0 0.000579 1685.34033 1706.74805
1724.0 0.000580 1684.06067 1707.23206
1754.0 0.000570 1682.78918 1709.01501
1671.0 0.000598 1681.52502 1712.93433
1680.0 0.000595 1680.26929 1720.34302
1754.0 0.000570 1679.02075 1733.25354
1774.0 0.000564 1677.78064 1752.73840
1767.0 0.000566 1676.54797 1784.93933
1862.0 0.000537 1675.32300 1830.42688
1924.0 0.000520 1674.10645 1889.62939
2000.0 0.000500 1672.89746 1958.91675
2089.0 0.000479 1671.69666 2027.54773
2025.0 0.000494 1670.50342 2079.28027
2109.0 0.000474 1669.31848 2094.70508
2057.0 0.000486 1668.14124 2061.48584
2036.0 0.000491 1666.97217 1986.95471
2011.0 0.000497 1665.81067 1901.69031
1795.0 0.000557 1664.65747 1825.02612
1777.0 0.000563 1663.51196 1766.67639
1705.0 0.000587 1662.37451 1732.37537
1735.0 0.000576 1661.24512 1708.49866
1678.0 0.000596 1660.12354 1694.58557
1664.0 0.000601 1659.00989 1686.36035
1661.0 0.000602 1657.90442 1681.10632
1679.0 0.000596 1656.80664 1677.37317
1614.0 0.000620 1655.71716 1674.47900
1583.0 0.000632 1654.63550 1672.11279
1658.0 0.000603 1653.56140 1670.12463
1626.0 0.000615 1652.49597 1668.43176
1732.0 0.000577 1651.43787 1666.98157
1606.0 0.000623 1650.38818 1665.73950
1668.0 0.000600 1649.34619 1664.68176
1712.0 0.000584 1648.31250 1666.08948
1633.0 0.000612 1647.28625 1665.52014
1635.0 0.000612 1646.26843 1665.12793
1632.0 0.000613 1645.25818 1664.91785
1636.0 0.000611 1644.25610 1664.90210
1593.0 0.000628 1643.26184 1665.09705
1592.0 0.000628 1642.27563 1665.52661
1652.0 0.000605 1641.29712 1666.22302
1633.0 0.000612 1640.32678 1667.22766
1606.0 0.000623 1639.36389 1668.59363
1666.0 0.000600 1638.40942 1670.39099
1580.0 0.000633 1637.46228 1672.71045
1615.0 0.000619 1636.52344 1673.73828
1626.0 0.000615 1635.59241 1677.63049
1687.0 0.000593 1634.66870 1682.57861
1754.0 0.000570 1633.75330 1688.98901
1750.0 0.000571 1632.84546 1697.58398
1765.0 0.000567 1631.94556 1709.65454
1787.0 0.000560 1631.05347 1727.52515
1852.0 0.000540 1630.16907 1758.19873
1895.0 0.000528 1629.29236 1802.01733
1890.0 0.000529 1628.42358 1871.17505
2041.0 0.000490 1627.56226 1977.90442
2203.0 0.000454 1626.70898 2135.26294
2402.0 0.000416 1625.86292 2353.07275
2662.0 0.000376 1625.02490 2632.29736
3008.0 0.0003324 1624.19421 2956.69067
3348.0 0.0002987 1623.37146 3283.28809
3774.0 0.0002650 1622.55591 3546.88354
3694.0 0.0002707 1621.74829 3668.73828
3799.0 0.0002632 1620.94800 3597.89136
3398.0 0.0002943 1620.15540 3358.14746
3108.0 0.0003218 1619.37024 3022.20996
2795.0 0.000358 1618.59229 2666.66187
2351.0 0.000425 1617.82214 2352.02612
2172.0 0.000460 1617.05920 2109.77100
2016.0 0.000496 1616.30396 1942.75049
1856.0 0.000539 1615.55579 1836.96191
1761.0 0.000568 1614.81531 1773.75024
1739.0 0.000575 1614.08179 1736.65515
1672.0 0.000598 1613.35596 1714.25989
1642.0 0.000609 1612.63696 1699.81641
1683.0 0.000594 1611.92554 1689.84851
1655.0 0.000604 1611.22119 1682.68799
1738.0 0.000575 1610.52417 1677.56665
1667.0 0.000600 1609.83411 1674.12646
1672.0 0.000598 1609.15137 1672.24438
1645.0 0.000608 1608.47559 1671.98413
1684.0 0.000594 1607.80701 1673.64697
1704.0 0.000587 1607.14526 1677.88232
1681.0 0.000595 1606.49072 1685.85437
1796.0 0.000557 1605.84302 1699.46790
1724.0 0.000580 1605.20215 1721.56873
1784.0 0.000561 1604.56836 1755.98792
1794.0 0.000557 1603.94128 1807.26184
1889.0 0.000529 1603.32129 1879.37622
1990.0 0.000503 1602.70776 1973.91040
2171.0 0.000461 1602.10132 2088.31836
2300.0 0.000435 1601.50134 2214.84106
2457.0 0.000407 1600.90820 2336.00879
2576.0 0.000388 1600.32166 2423.98877
2522.0 0.000397 1599.74182 2450.17920
2490.0 0.000402 1599.16846 2399.81055
2394.0 0.000418 1598.60168 2285.07202
2187.0 0.000457 1598.04126 2139.15283
2020.0 0.000495 1597.48755 1995.84351
1940.0 0.000515 1596.93994 1876.04321
1782.0 0.000561 1596.39905 1787.12512
1764.0 0.000567 1595.86426 1726.96033
1672.0 0.000598 1595.33594 1688.87512
1629.0 0.000614 1594.81372 1659.10217
1639.0 0.000610 1594.29773 1644.62793
1645.0 0.000608 1593.78796 1635.00024
1630.0 0.000613 1593.28430 1628.05640
1640.0 0.000610 1592.78687 1622.69202
1683.0 0.000594 1592.29529 1618.34448
1620.0 0.000617 1591.80994 1614.71814
1618.0 0.000618 1591.33032 1611.63367
1544.0 0.000648 1590.85669 1608.97339
1645.0 0.000608 1590.38904 1606.65063
1583.0 0.000632 1589.92712 1604.60400
1632.0 0.000613 1589.47095 1602.78162
1604.0 0.000623 1589.02051 1601.14612
1558.0 0.000642 1588.57581 1599.66711
1614.0 0.000620 1588.13684 1598.32031
1564.0 0.000639 1587.70325 1597.08472
1544.0 0.000648 1587.27539 1595.94653
1558.0 0.000642 1586.85303 1594.89038
1622.0 0.000617 1586.43604 1593.90735
1578.0 0.000634 1586.02441 1592.98657
1619.0 0.000618 1585.61816 1592.12134
1569.0 0.000637 1585.21741 1591.30566
1538.0 0.000650 1584.82178 1590.53333
1530.0 0.000654 1584.43140 1589.80005
1625.0 0.000615 1584.04614 1589.10181
1573.0 0.000636 1583.66614 1588.43591
1612.0 0.000620 1583.29102 1587.79785
1552.0 0.000644 1582.92102 1587.18579
1531.0 0.000653 1582.55591 1586.59814
1620.0 0.000617 1582.19580 1586.03235
1538.0 0.000650 1581.84045 1585.48645
1580.0 0.000633 1581.49011 1584.95935
1535.0 0.000651 1581.14429 1581.14429
1580.0 0.000633 1580.80347 1591.09753
1536.0 0.000651 1580.46704 1591.45251
1628.0 0.000614 1580.13538 1591.88416
1582.0 0.000632 1579.80823 1592.40198
1581.0 0.000633 1579.48560 1593.01892
1565.0 0.000639 1579.16736 1596.36682
1606.0 0.000623 1578.85364 1597.40149
1566.0 0.000639 1578.54419 1598.60632
1603.0 0.000624 1578.23889 1600.00891
1589.0 0.000629 1577.93811 1601.64368
1540.0 0.000649 1577.64136 1603.55347
1626.0 0.000615 1577.34875 1605.79016
1582.0 0.000632 1577.06030 1608.42236
1611.0 0.000621 1576.77588 1611.53284
1601.0 0.000625 1576.49536 1615.23315
1570.0 0.000637 1576.21875 1619.66760
1532.0 0.000653 1575.94604 1625.04407
1663.0 0.000601 1575.67712 1631.67334
1652.0 0.000605 1575.41199 1640.09509
1652.0 0.000605 1575.15051 1651.29834
1664.0 0.000601 1574.89270 1667.18811
1793.0 0.000558 1574.63855 1691.30396
1816.0 0.000551 1574.38782 1729.90747
1851.0 0.000540 1574.14075 1793.16138
1984.0 0.000504 1573.89685 1895.88525
2093.0 0.000478 1573.65649 2057.04712
2382.0 0.000420 1573.41943 2295.13184
2572.0 0.000389 1573.18542 2631.37939
3098.0 0.0003228 1572.95496 3033.61475
3523.0 0.0002838 1572.72742 3473.31445
3689.0 0.0002711 1572.50293 3876.00391
4109.0 0.0002434 1572.28162 4148.28906
4229.0 0.0002365 1572.06323 4210.18164
4070.0 0.0002457 1571.84778 4058.68579
3738.0 0.0002675 1571.63513 3785.85913
3462.0 0.0002889 1571.42529 3494.61060
3145.0 0.0003180 1571.21838 3228.97729
2848.0 0.000351 1571.01392 2977.59546
2676.0 0.000374 1570.81226 2715.94287
2519.0 0.000397 1570.61304 2447.94751
2157.0 0.000464 1570.41638 2203.33887
2026.0 0.000494 1570.22229 2006.86877
1767.0 0.000566 1570.03064 1867.03235
1781.0 0.000561 1569.84119 1777.96143
1760.0 0.000568 1569.65405 1726.34595
1758.0 0.000569 1569.46924 1698.32263
1710.0 0.000585 1569.28650 1683.50867
1703.0 0.000587 1569.10596 1675.81604
1654.0 0.000605 1568.92737 1672.26404
1714.0 0.000583 1568.75098 1671.60486
1668.0 0.000600 1568.57642 1673.35120
1694.0 0.000590 1568.40381 1677.28687
1703.0 0.000587 1568.23291 1683.26721
1660.0 0.000602 1568.06396 1691.61096
1668.0 0.000600 1567.89661 1701.68115
1728.0 0.000579 1567.73108 1714.67126
1694.0 0.000590 1567.56702 1732.78088
1728.0 0.000579 1567.40454 1760.32239
1802.0 0.000555 1567.24365 1804.61609
1985.0 0.000504 1567.08411 1877.17639
1997.0 0.000501 1566.92578 1995.09729
2246.0 0.000445 1566.76904 2180.94971
2471.0 0.000405 1566.61340 2459.97681
2769.0 0.000361 1566.45898 2841.45093
3089.0 0.0003237 1566.30591 3343.63818
3690.0 0.0002710 1566.15369 3922.86865
4382.0 0.0002282 1566.00256 4507.41699
4947.0 0.0002021 1565.85254 4978.35547
5257.0 0.0001902 1565.70337 5188.56055
5127.0 0.0001950 1565.55505 5047.73584
4565.0 0.0002191 1565.40759 4581.69678
3978.0 0.0002514 1565.26086 3944.52344
3373.0 0.0002965 1565.11475 3304.39307
2660.0 0.000376 1564.96936 2763.75659
2352.0 0.000425 1564.82458 2360.40918
2048.0 0.000488 1564.68018 2090.06812
1938.0 0.000516 1564.53638 1919.80017
1796.0 0.000557 1564.39294 1818.35876
1810.0 0.000552 1564.25000 1758.28699
1764.0 0.000567 1564.10718 1721.12622
1672.0 0.000598 1563.96460 1696.32642
1715.0 0.000583 1563.82239 1678.44971
1667.0 0.000600 1563.68005 1664.89038
1615.0 0.000619 1563.53809 1654.43311
1691.0 0.000591 1563.39587 1646.51221
1552.0 0.000644 1563.25378 1640.89795
1651.0 0.000606 1563.11169 1637.70825
1546.0 0.000647 1562.96936 1637.09290
1678.0 0.000596 1562.82666 1639.28687
1686.0 0.000593 1562.68396 1645.32922
1641.0 0.000609 1562.54077 1653.07959
1617.0 0.000618 1562.39734 1662.43494
1679.0 0.000596 1562.25354 1671.84741
1675.0 0.000597 1562.10913 1679.49976
1698.0 0.000589 1561.96423 1683.09741
1721.0 0.000581 1561.81885 1680.23633
1773.0 0.000564 1561.67261 1670.68835
1639.0 0.000610 1561.52600 1657.19861
1677.0 0.000596 1561.37842 1643.15149
1536.0 0.000651 1561.23010 1630.80994
1605.0 0.000623 1561.08093 1621.21411
1630.0 0.000613 1560.93079 1614.60803
1624.0 0.000616 1560.77979 1610.79651
1582.0 0.000632 1560.62769 1609.43115
1580.0 0.000633 1560.47461 1610.28442
1565.0 0.000639 1560.32043 1613.46704
1635.0 0.000612 1560.16504 1619.62170
1663.0 0.000601 1560.00830 1630.12793
1642.0 0.000609 1559.85059 1647.27173
1722.0 0.000581 1559.69128 1682.54993
1761.0 0.000568 1559.53064 1713.14551
1794.0 0.000557 1559.36865 1773.05481
1880.0 0.000532 1559.20520 1853.20203
2000.0 0.000500 1559.04016 1952.30139
2040.0 0.000490 1558.87354 2064.05322
2162.0 0.000463 1558.70532 2176.12842
2297.0 0.000435 1558.53540 2268.78369
2351.0 0.000425 1558.36365 2321.61670
2312.0 0.000433 1558.19031 2319.60156
2254.0 0.000444 1558.01501 2266.24341
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411.0 . . .
