#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:02:21 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1171 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000040
loop_
_publ_author_name
'Rammohan, Alagappa'
'Kaduk, James A.'
_publ_section_title
;
 Crystal structure of caesium dihydrogen citrate from laboratory X-ray
 powder diffraction data and DFT comparison
;
_journal_coeditor_code           VN2124
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S2056989017000135
_journal_volume                  73
_journal_year                    2017
_chemical_formula_analytical     'C6 H7 Cs O7'
_chemical_formula_iupac          'Cs +, C6 H7 O7 -'
_chemical_formula_moiety         'Cs +, C6 H7 O7 -'
_chemical_formula_structural     'Cs H2 C6 H5 O7'
_chemical_formula_sum            'C6 H7 Cs O7'
_chemical_formula_weight         323.97
_chemical_name_common            'cesium dihydrogen citrate'
_chemical_name_systematic        'cesium dihydrogen citrate'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.7362(2)
_cell_length_b                   20.53510(16)
_cell_length_c                   5.1682(5)
_cell_measurement_temperature    300
_cell_volume                     927.17(9)
_computing_data_collection
;
DIFFRAC.Measurement (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
(GSAS, Larson & Von Dreele, 2004)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_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 3
 Surface roughness abs. correction (Suortti)
Terms =      0.0000         0.0000
Correction is not refined.
;
_exptl_crystal_density_diffrn    2.321
_pd_block_id                     2015-05-30T10:16|RAMM013|James_A._Kaduk|D2
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        70.00603
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        3217
_pd_meas_scan_method             step
_pd_phase_name                   'Cs (H2 C6 H5 O7)'
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        70.05003
_pd_proc_2theta_range_min        5.0418
_pd_proc_info_datetime           2015-05-30T10:16:47
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1098.70     2:   -707.295     3:    219.700     4:   -87.7806
      5:    41.2782     6:   -44.6612
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 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)   =    1.718 #2(GV)   =    0.000 #3(GW)   =    4.751
#4(GP)   =    0.000 #5(LX)   =    2.847 #6(ptec) =     0.00
#7(trns) =     1.83 #8(shft) =   5.2787 #9(sfec) =     0.00
#10(S/L) =   0.0315 #11(H/L) =   0.0005 #12(eta) =   0.9000
#13(S400) =  1.7E-04 #14(S040) =  5.1E-06 #15(S004) =  1.4E-02
#16(S220) = -4.1E-05 #17(S202) =  5.1E-02 #18(S022) =  4.5E-04
Peak tails are ignored  where the intensity is below 0.0100 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0675
_pd_proc_ls_prof_wR_expected     0.0264
_pd_proc_ls_prof_wR_factor       0.0889
_pd_proc_number_of_points        3217
_pd_spec_mounting                'standard holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24
_pd_spec_size_equat              24
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   3.43
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             476
_cod_data_source_file            vn2124sup1.cif
_cod_data_source_block           RAMM013_publ
_cod_database_code               2000040
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.1876(17) 0.0459(9) 0.281(8) 0.065(4) Uiso 1.0 4
C C2 0.347(2) 0.0446(9) 0.166(6) 0.009(9) Uiso 1.0 4
C C3 0.4423(18) 0.0965(6) 0.304(5) 0.009(9) Uiso 1.0 4
C C4 0.609(2) 0.0896(10) 0.212(7) 0.009(9) Uiso 1.0 4
C C5 0.706(2) 0.1464(9) 0.317(6) 0.065(4) Uiso 1.0 4
C C6 0.380(3) 0.1665(7) 0.241(6) 0.065(4) Uiso 1.0 4
O O7 0.130(2) -0.0065(11) 0.333(9) 0.065(4) Uiso 1.0 4
O O8 0.107(2) 0.0874(9) 0.223(13) 0.065(4) Uiso 1.0 4
O O9 0.371(5) 0.1862(12) 0.010(7) 0.065(4) Uiso 1.0 4
O O10 0.351(4) 0.2037(12) 0.418(7) 0.065(4) Uiso 1.0 4
O O11 0.716(3) 0.1978(11) 0.185(7) 0.065(4) Uiso 1.0 4
O O12 0.730(3) 0.1503(12) 0.552(7) 0.065(4) Uiso 1.0 4
O O13 0.436(3) 0.0847(9) 0.577(5) 0.065(4) Uiso 1.0 4
H H14 0.39911 -0.00564 0.19584 0.012(11) Uiso 1.0 4
H H15 0.34027 0.05603 -0.04959 0.012(11) Uiso 1.0 4
H H16 0.31496 0.11870 0.64320 0.085(6) Uiso 1.0 4
H H17 0.65810 0.04163 0.28558 0.012(11) Uiso 1.0 4
H H18 0.61212 0.09008 -0.00850 0.012(11) Uiso 1.0 4
Cs Cs19 0.0454(3) 0.20017(14) 0.7594 0.0505(15) Uiso 1.0 4
H H20 0.06940 -0.05097 0.56860 0.05 Uiso 1.0 4
H H21 0.67528 0.24300 0.25240 0.05 Uiso 1.00 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 24.0 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560
0.000 0.000 International_Tables_Vol_C
O 28.0 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080
0.000 0.000 International_Tables_Vol_C
H 28.0 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304
0.000 0.000 International_Tables_Vol_C
Cs 4.0 20.3892 3.56900 19.1062 0.31070 10.6620 24.3879 1.49530 213.904 3.33520
0.000 0.000 International_Tables_Vol_C
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
K\a~1~ 1.540629
K\a~2~ 1.544451
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O7 1_555 . 1_555 116.8(10) n
C2 C1 O8 1_555 . 1_555 118.6(10) n
O7 C1 O8 1_555 . 1_555 117.4(10) n
C1 C2 C3 1_555 . 1_555 107.9(8) n
C2 C3 C4 1_555 . 1_555 108.0(8) n
C2 C3 C6 1_555 . 1_555 110.6(8) n
C2 C3 O13 1_555 . 1_555 108.6(9) n
C4 C3 C6 1_555 . 1_555 110.2(9) n
C4 C3 O13 1_555 . 1_555 109.1(9) n
C6 C3 O13 1_555 . 1_555 110.3(8) n
C3 C4 C5 1_555 . 1_555 110.1(9) n
C4 C5 O11 1_555 . 1_555 118.7(9) n
C4 C5 O12 1_555 . 1_555 119.1(9) n
O11 C5 O12 1_555 . 1_555 118.0(10) n
C3 C6 O9 1_555 . 1_555 120.8(8) n
C3 C6 O10 1_555 . 1_555 119.5(8) n
O9 C6 O10 1_555 . 1_555 119.5(8) n
C1 O8 Cs19 1_555 . 1_554 142.(2) n
C6 O9 Cs19 1_555 . 1_554 119.(3) n
C6 O9 Cs19 1_555 . 3_554 127.(3) n
Cs19 O9 Cs19 1_554 . 3_554 101.9(7) n
C6 O10 Cs19 1_555 . 1_555 125.(3) n
C6 O10 Cs19 1_555 . 3_555 135.(3) n
Cs19 O10 Cs19 1_555 . 3_555 98.9(9) n
C5 O11 Cs19 1_555 . 3_554 147.2(15) n
C5 O12 Cs19 1_555 . 1_655 120.3(19) n
C3 O13 H16 1_555 . 1_555 114.5(15) n
O8 Cs19 O9 1_556 . 1_556 60.0(7) n
O8 Cs19 O9 1_556 . 3_456 107.5(11) n
O8 Cs19 O10 1_556 . 1_555 106.0(7) n
O8 Cs19 O10 1_556 . 3_455 156.2(7) n
O8 Cs19 O11 1_556 . 3_456 83.9(9) n
O8 Cs19 O12 1_556 . 1_455 99.1(6) n
O9 Cs19 O9 1_556 . 3_456 110.2(11) n
O9 Cs19 O10 1_556 . 1_555 58.2(5) n
O9 Cs19 O10 1_556 . 3_455 141.1(6) n
O9 Cs19 O11 1_556 . 3_456 52.3(7) n
O9 Cs19 O12 1_556 . 1_455 155.4(7) n
O9 Cs19 O10 3_456 . 1_555 129.0(7) n
O9 Cs19 O10 3_456 . 3_455 59.5(5) n
O9 Cs19 O11 3_456 . 3_456 58.4(7) n
O9 Cs19 O12 3_456 . 1_455 87.4(8) n
O10 Cs19 O10 1_555 . 3_455 97.2(9) n
O10 Cs19 O11 1_555 . 3_456 88.6(7) n
O10 Cs19 O12 1_555 . 1_455 123.6(10) n
O10 Cs19 O11 3_455 . 3_456 102.4(6) n
O10 Cs19 O12 3_455 . 1_455 62.5(7) n
O11 Cs19 O12 3_456 . 1_455 144.4(7) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1_555 1.509(10) n
C1 O7 . 1_555 1.218(18) n
C1 O8 . 1_555 1.148(17) n
C2 C1 . 1_555 1.509(10) n
C2 C3 . 1_555 1.532(10) n
C3 C2 . 1_555 1.532(10) n
C3 C4 . 1_555 1.537(10) n
C3 C6 . 1_555 1.569(9) n
C3 O13 . 1_555 1.429(11) n
C4 C3 . 1_555 1.537(10) n
C4 C5 . 1_555 1.542(10) n
C5 C4 . 1_555 1.542(10) n
C5 O11 . 1_555 1.260(19) n
C5 O12 . 1_555 1.24(2) n
C6 C3 . 1_555 1.569(9) n
C6 O9 . 1_555 1.267(19) n
C6 O10 . 1_555 1.217(19) n
O7 C1 . 1_555 1.218(18) n
O7 O8 . 1_555 2.02(2) n
O8 C1 . 1_555 1.148(17) n
O8 O7 . 1_555 2.02(2) n
O8 Cs19 . 1_554 3.37(5) n
O8 Cs19 . 1_555 3.65(5) n
O9 C6 . 1_555 1.267(19) n
O9 O10 . 1_555 2.15(2) n
O9 Cs19 . 1_554 3.14(4) n
O9 Cs19 . 3_554 3.07(3) n
O10 C6 . 1_555 1.217(19) n
O10 O9 . 1_555 2.15(2) n
O10 Cs19 . 1_555 3.20(4) n
O10 Cs19 . 3_555 3.14(4) n
O11 C5 . 1_555 1.260(19) n
O11 O12 . 1_555 2.14(3) n
O11 Cs19 . 1_654 3.62(3) n
O11 Cs19 . 3_554 3.38(3) n
O11 Cs19 . 3_555 3.93(3) n
O12 C5 . 1_555 1.24(2) n
O12 O11 . 1_555 2.14(3) n
O12 Cs19 . 1_655 3.13(3) n
O12 Cs19 . 3_555 3.63(3) n
O13 C3 . 1_555 1.429(11) n
Cs19 O8 . 1_555 3.65(5) n
Cs19 O8 . 1_556 3.37(5) n
Cs19 O9 . 1_556 3.14(4) n
Cs19 O9 . 3_456 3.07(3) n
Cs19 O10 . 1_555 3.20(4) n
Cs19 O10 . 3_455 3.14(4) n
Cs19 O11 . 1_456 3.62(3) n
Cs19 O11 . 3_455 3.93(3) n
Cs19 O11 . 3_456 3.38(3) n
Cs19 O12 . 1_455 3.13(3) n
Cs19 O12 . 3_455 3.63(3) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
. . . 8727.0
. . . 8665.0
. . . 8404.0
. . . 8121.0
. . . 8021.0
. . . 7940.0
. . . 7636.0
. . . 7511.0
. . . 7419.0
. . . 7501.0
. . . 7007.0
. . . 7123.0
. . . 6679.0
. . . 6918.0
. . . 6538.0
. . . 6598.0
. . . 6310.0
. . . 6442.0
. . . 6154.0
. . . 6262.0
. . . 6118.0
. . . 6102.0
. . . 5821.0
. . . 5911.0
. . . 5519.0
. . . 5593.0
. . . 5514.0
. . . 5377.0
. . . 5310.0
. . . 5090.0
. . . 5086.0
. . . 5225.0
. . . 4937.0
. . . 5020.0
. . . 4786.0
. . . 4851.0
. . . 4838.0
. . . 4730.0
. . . 4640.0
. . . 4563.0
. . . 4582.0
. . . 4387.0
. . . 4388.0
. . . 4273.0
. . . 4236.0
. . . 4229.0
. . . 4029.0
. . . 4203.0
. . . 4025.0
. . . 4012.0
. . . 3880.0
. . . 3889.0
. . . 3943.0
. . . 3854.0
. . . 3868.0
. . . 3850.0
. . . 3791.0
. . . 3597.0
. . . 3688.0
. . . 3549.0
. . . 3562.0
. . . 3505.0
. . . 3467.0
. . . 3428.0
. . . 3411.0
. . . 3442.0
. . . 3284.0
. . . 3402.0
. . . 3381.0
. . . 3292.0
. . . 3236.0
. . . 3267.0
. . . 3087.0
. . . 3192.0
. . . 2995.0
. . . 3054.0
. . . 3040.0
. . . 3116.0
. . . 2912.0
. . . 3024.0
. . . 2973.0
. . . 2930.0
. . . 2867.0
. . . 2897.0
. . . 2934.0
. . . 2806.0
. . . 2711.0
. . . 2800.0
. . . 2654.0
. . . 2780.0
. . . 2751.0
. . . 2861.0
. . . 2641.0
. . . 2576.0
. . . 2684.0
. . . 2717.0
. . . 2658.0
. . . 2728.0
. . . 2714.0
. . . 2632.0
. . . 2726.0
. . . 2557.0
. . . 2612.0
. . . 2568.0
. . . 2547.0
. . . 2425.0
. . . 2543.0
. . . 2472.0
. . . 2530.0
. . . 2533.0
. . . 2533.0
. . . 2399.0
. . . 2425.0
. . . 2418.0
. . . 2438.0
. . . 2408.0
. . . 2384.0
. . . 2392.0
. . . 2386.0
. . . 2467.0
. . . 2469.0
. . . 2328.0
. . . 2540.0
. . . 2448.0
. . . 2448.0
. . . 2564.0
. . . 2536.0
. . . 2499.0
. . . 2533.0
. . . 2681.0
. . . 2658.0
. . . 2719.0
. . . 2675.0
. . . 2542.0
. . . 2471.0
. . . 2340.0
. . . 2362.0
. . . 2332.0
. . . 2342.0
. . . 2382.0
. . . 2339.0
. . . 2264.0
. . . 2397.0
. . . 2281.0
. . . 2414.0
. . . 2343.0
. . . 2430.0
. . . 2435.0
. . . 2506.0
. . . 2490.0
. . . 2630.0
. . . 2615.0
. . . 2770.0
. . . 2931.0
. . . 3034.0
. . . 3207.0
. . . 3594.0
. . . 3859.0
. . . 4362.0
. . . 4765.0
. . . 5517.0
. . . 5948.0
. . . 7081.0
. . . 8083.0
. . . 9595.0
. . . 11016.0
. . . 13232.0
. . . 15351.0
. . . 18760.0
. . . 22549.0
. . . 27206.0
. . . 31810.0
. . . 34810.0
. . . 32527.0
. . . 25717.0
. . . 18003.0
. . . 12012.0
. . . 7959.0
. . . 5452.0
. . . 4091.0
. . . 3526.0
. . . 3050.0
. . . 2856.0
. . . 2934.0
. . . 2729.0
. . . 2792.0
. . . 2740.0
. . . 2548.0
. . . 2480.0
. . . 2487.0
. . . 2422.0
. . . 2405.0
. . . 2290.0
. . . 2312.0
. . . 2329.0
. . . 2416.0
. . . 2418.0
. . . 2291.0
. . . 2305.0
. . . 2351.0
. . . 2333.0
. . . 2333.0
. . . 2277.0
. . . 2338.0
. . . 2321.0
. . . 2294.0
. . . 2322.0
. . . 2288.0
. . . 2169.0
. . . 2295.0
. . . 2221.0
. . . 2247.0
. . . 2180.0
. . . 2243.0
. . . 2127.0
. . . 2310.0
. . . 2206.0
. . . 2214.0
. . . 2328.0
. . . 2323.0
. . . 2229.0
. . . 2195.0
. . . 2181.0
. . . 2256.0
. . . 2183.0
. . . 2229.0
. . . 2273.0
. . . 2175.0
. . . 2205.0
. . . 2167.0
. . . 2197.0
. . . 2137.0
. . . 2155.0
. . . 2183.0
. . . 2169.0
. . . 2104.0
. . . 2189.0
. . . 2265.0
. . . 2124.0
. . . 2221.0
. . . 2317.0
. . . 2171.0
. . . 2140.0
. . . 2203.0
. . . 2097.0
. . . 2070.0
. . . 2078.0
. . . 2029.0
0.000478 2199.41479 2199.42383 2091.0
0.000493 2196.61865 2196.62769 2030.0
0.000453 2193.82935 2193.83838 2207.0
0.000475 2191.04712 2191.05615 2106.0
0.000478 2188.27173 2188.28052 2092.0
0.000470 2185.50317 2185.51196 2126.0
0.000489 2182.74146 2182.75049 2046.0
0.000484 2179.98657 2179.99536 2068.0
0.000459 2177.23853 2177.24731 2177.0
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0.001597 571.70648 609.84827 626.0
0.001650 571.21460 599.67139 606.0
0.001751 570.72058 591.34467 571.0
0.001675 570.22418 587.75873 597.0
0.001639 569.72528 589.50189 610.0
0.001675 569.22394 594.79395 597.0
0.001684 568.72046 603.49683 594.0
0.001776 568.21436 613.05511 563.0
0.001572 567.70605 615.18646 636.0
0.001808 567.19537 605.37701 553.0
0.001645 566.68207 592.25134 608.0
0.001835 566.16650 582.48804 545.0
0.001842 565.64838 577.05872 543.0
0.001818 565.12775 575.24396 550.0
0.001754 564.60486 575.80493 570.0
0.001832 564.07959 578.86884 546.0
0.001650 563.55157 584.04022 606.0
0.001745 563.02136 588.78461 573.0
0.001733 562.48840 587.96906 577.0
0.001808 561.95313 582.07269 553.0
0.001761 561.41522 576.14252 568.0
0.001770 560.87500 572.33496 565.0
0.001835 560.33197 570.41284 545.0
0.001795 559.78668 571.17487 557.0
0.001724 559.23846 572.55737 580.0
0.001795 558.68835 575.72296 557.0
0.001876 558.13519 581.66504 533.0
0.001795 557.57971 592.37561 557.0
0.001761 557.02148 607.71710 568.0
0.001664 556.46082 626.53943 601.0
0.001605 555.89740 642.04425 623.0
0.001548 555.33154 643.81476 646.0
0.001493 554.76294 635.31671 670.0
0.001410 554.19189 625.72784 709.0
0.001488 553.61798 617.07507 672.0
0.001506 553.04169 607.24249 664.0
0.001565 552.46234 602.18781 639.0
0.001698 551.88098 603.87842 589.0
0.001647 551.29675 612.60852 607.0
0.001681 550.70959 629.15002 595.0
0.001692 550.11981 652.29553 591.0
0.001449 549.52753 678.64331 690.0
0.001321 548.93256 701.69611 757.0
0.001333 548.33466 700.56866 750.0
0.001374 547.73425 672.62848 728.0
0.001431 547.13092 639.58356 699.0
0.001639 546.52484 618.39551 610.0
0.001608 545.91608 611.09784 622.0
0.001548 545.30499 616.93207 646.0
0.001451 544.69061 639.96222 689.0
0.001332 544.07379 693.08356 751.0
0.001259 543.45392 794.12457 794.0
0.001068 542.83124 939.83282 936.0
0.000872 542.20605 1062.81824 1147.0
0.000851 541.57806 1044.95520 1175.0
0.000910 540.94702 903.95673 1099.0
0.001172 540.31335 764.74030 853.0
0.001412 539.67664 678.38538 708.0
0.001403 539.03705 640.05920 713.0
0.001377 538.39465 633.23224 726.0
0.001473 537.74988 651.76514 679.0
0.001389 537.10168 698.88068 720.0
0.001190 536.45093 766.50562 840.0
0.001116 535.79706 815.43079 896.0
0.001081 535.14020 791.37549 925.0
0.001179 534.48077 724.97424 848.0
0.001316 533.81836 675.71179 760.0
0.001335 533.15283 666.17407 749.0
0.001311 532.48456 697.90131 763.0
0.001311 531.81311 750.33386 763.0
0.001316 531.13873 784.69122 760.0
0.001348 530.46191 771.93652 742.0
0.001314 529.78162 720.79919 761.0
0.001511 529.09827 665.05859 662.0
0.001543 528.41223 624.35645 648.0
0.001597 527.72296 601.03833 626.0
0.001664 527.03088 593.54901 601.0
0.001555 526.33575 601.39294 643.0
0.001592 525.63745 624.22241 628.0
0.001567 524.93604 653.06207 638.0
0.001462 524.23187 669.46692 684.0
0.001527 523.52429 664.51056 655.0
0.001515 522.81378 645.91803 660.0
0.001477 522.10065 631.92987 677.0
0.001389 521.38391 637.31226 720.0
0.001376 520.66400 670.30322 727.0
0.001239 519.94135 727.12317 807.0
. . . 819.0
