#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:02:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1173 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000045.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_2000045
loop_
_publ_author_name
'Cigler, Andrew J.'
'Kaduk, James A.'
_publ_section_title
;
 Sodium dirubidium citrate, NaRb2C6H5O7, and sodium dirubidium citrate
 dihydrate, NaRb2C6H5O7(H2O)2
;
_journal_coeditor_code           VN2141
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              432
_journal_page_last               437
_journal_paper_doi               10.1107/S2056989019003190
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Na Rb2 (C6 H5 O7) (H2 O)2]'
_chemical_formula_moiety         C6H9NaO9Rb2
_chemical_formula_structural     NaRb2C6H5O7(H2O)2
_chemical_formula_sum            'C6 H9 Na O9 Rb2'
_chemical_formula_weight         419.05
_chemical_name_common            'sodium dirubidium citrate dihydrate'
_chemical_name_systematic
;
Poly[diaqua(μ-citrato)dirubidium(I)sodium(I)]
;
_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                   12.1101(3)
_cell_length_b                   17.2422(5)
_cell_length_c                   5.73715(18)
_cell_measurement_temperature    300
_cell_volume                     1197.94(6)
_computing_data_collection
;
Diffrac.Measurement (Bruker, 2009)
;
_computing_data_reduction
;
PowDLL (Kourkoumelis, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008), DIAMOND (Crystal Impact,
2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  GSAS
_computing_structure_solution
;
EXPO2014 (Altomare et al.,  2013)
;
_diffrn_ambient_temperature      300
_diffrn_detector                 'Si strip'
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_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.
;
_exptl_crystal_density_diffrn    2.342
_pd_block_id                     2019-01-05T14:38|KADU1681|James_A._Kaduk|iitd26
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_dist_anal/detc         141.5
_pd_instr_dist_src/spec          141.5
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        100.0036
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        4701
_pd_meas_scan_method             step
_pd_phase_name                   'Na Rb2 (C6 H5 O7) (H2 O)n'
_pd_prep_temperature             450
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        100.00661
_pd_proc_2theta_range_min        5.0008
_pd_proc_info_datetime           2019-01-05T14:38:06
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    1693.18     2:   -250.425     3:    22.2802
;
_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)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    5.109
#4(GP)   =    0.000 #5(LX)   =    3.634 #6(ptec) =     0.00
#7(trns) =     1.30 #8(shft) =  -4.0778 #9(sfec) =     0.00
#10(S/L) =   0.0295 #11(H/L) =   0.0097 #12(eta) =   0.9000
#13(S400 ) =  3.3E-04 #14(S040 ) =  2.5E-05 #15(S004 ) =  0.0E+00
#16(S220 ) =  6.5E-03 #17(S202 ) =  9.2E-04 #18(S022 ) =  3.0E-03
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        0.0347
_pd_proc_ls_prof_wR_expected     0.0226
_pd_proc_ls_prof_wR_factor       0.0474
_pd_proc_number_of_points        4701
_pd_spec_mounting                'standard PMMA holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   2.12
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_restraints     29
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1383
_cod_data_source_file            vn2141sup1.cif
_cod_data_source_block           KADU1681_publ
_cod_original_cell_volume        1197.94(8)
_cod_database_code               2000045
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 0.1222(10) 0.4396(8) 0.41415 0.024(4) Uiso 1.0 4
C C2 0.2395(12) 0.4503(9) 0.498(5) 0.034(12) Uiso 1.0 4
C C3 0.2929(9) 0.5252(5) 0.405(5) 0.034(12) Uiso 1.0 4
C C4 0.4049(12) 0.5361(8) 0.528(6) 0.034(12) Uiso 1.0 4
C C5 0.4633(12) 0.6091(6) 0.450(6) 0.024(4) Uiso 1.0 4
C C6 0.2178(17) 0.5957(9) 0.460(6) 0.024(4) Uiso 1.0 4
H H7 0.28466 0.40490 0.44629 0.045(15) Uiso 1.0 4
H H8 0.24038 0.45278 0.67213 0.045(15) Uiso 1.0 4
H H9 0.45297 0.49037 0.49350 0.045(15) Uiso 1.0 4
H H10 0.39304 0.53952 0.70018 0.045(15) Uiso 1.0 4
O O11 0.0717(10) 0.3782(9) 0.471(7) 0.024(4) Uiso 1.0 4
O O12 0.0665(13) 0.4969(9) 0.337(6) 0.024(4) Uiso 1.0 4
O O13 0.5481(13) 0.6042(9) 0.322(7) 0.024(4) Uiso 1.0 4
O O14 0.4444(16) 0.6727(8) 0.552(7) 0.024(4) Uiso 1.0 4
O O15 0.196(2) 0.6441(11) 0.301(7) 0.024(4) Uiso 1.0 4
O O16 0.195(2) 0.6118(13) 0.670(6) 0.024(4) Uiso 1.0 4
O O17 0.3087(15) 0.5187(14) 0.159(5) 0.024(4) Uiso 1.0 4
H H18 0.34428 0.55892 0.13326 0.031(5) Uiso 1.0 4
Na Na19 0.1149(15) 0.5624(9) -0.072(8) 0.048(8) Uiso 1.0 4
Rb Rb20 0.3036(3) 0.7303(2) 0.995(6) 0.0662(17) Uiso 1.0 4
Rb Rb21 0.0285(3) 0.3392(3) 0.968(5) 0.0662(17) Uiso 1.0 4
O O22 0.5625(14) 0.7125(12) -0.060(9) 0.05 Uiso 1.0 4
O O23 0.2385(16) 0.7991(12) 0.489(12) 0.05 Uiso 1.0 4
H H24 0.52628 0.68621 0.03931 0.065 Uiso 1.0 4
H H25 0.54984 0.69167 -0.19160 0.065 Uiso 1.0 4
H H26 0.17964 0.82566 0.50138 0.065 Uiso 1.0 4
H H27 0.21772 0.75215 0.47697 0.065 Uiso 1.0 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
H 36.0 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
O 36.0 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
Na 4.0 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600
0.000 0.000 International_Tables_Vol_C
Rb 8.0 17.1784 1.78880 9.64350 17.3151 5.13990 0.27480 1.52920 164.934 3.48730
0.000 0.000 International_Tables_Vol_C
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
K\a~1~ 1.540593
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 O11 1_555 . 1_555 118.3(6) n
C2 C1 O12 1_555 . 1_555 120.8(6) n
O11 C1 O12 1_555 . 1_555 118.8(6) n
C1 C2 C3 1_555 . 1_555 112.7(5) n
C2 C3 C4 1_555 . 1_555 108.2(5) n
C2 C3 C6 1_555 . 1_555 109.9(5) n
C2 C3 O17 1_555 . 1_555 109.6(6) n
C4 C3 C6 1_555 . 1_555 109.1(5) n
C4 C3 O17 1_555 . 1_555 110.1(6) n
C6 C3 O17 1_555 . 1_555 110.0(5) n
C3 C4 C5 1_555 . 1_555 112.2(5) n
C4 C5 O13 1_555 . 1_555 119.7(6) n
C4 C5 O14 1_555 . 1_555 120.0(6) n
O13 C5 O14 1_555 . 1_555 118.3(5) n
C3 C6 O15 1_555 . 1_555 119.7(6) n
C3 C6 O16 1_555 . 1_555 119.6(6) n
O15 C6 O16 1_555 . 1_555 119.6(6) n
C1 O11 Na19 1_555 . 4_565 94.0(9) n
C1 O11 Rb20 1_555 . 2_544 119.0(11) n
C1 O11 Rb21 1_555 . 1_554 91.3(19) n
C1 O11 Rb21 1_555 . 1_555 122.(2) n
Na19 O11 Rb20 4_565 . 2_544 145.0(7) n
Na19 O11 Rb21 4_565 . 1_554 80.7(12) n
Na19 O11 Rb21 4_565 . 1_555 91.7(12) n
Rb20 O11 Rb21 2_544 . 1_554 86.6(9) n
Rb20 O11 Rb21 2_544 . 1_555 81.4(7) n
Rb21 O11 Rb21 1_554 . 1_555 146.9(5) n
C1 O12 Na19 1_555 . 1_555 121.0(17) n
C1 O12 Na19 1_555 . 4_565 94.4(9) n
C1 O12 Rb21 1_555 . 4_564 144.0(17) n
Na19 O12 Na19 1_555 . 4_565 123.6(13) n
Na19 O12 Rb21 1_555 . 4_564 84.8(6) n
Na19 O12 Rb21 4_565 . 4_564 89.8(6) n
C5 O14 Rb20 1_555 . 1_555 137.0(10) n
C5 O14 Rb21 1_555 . 2_554 138.7(12) n
Rb20 O14 Rb21 1_555 . 2_554 83.6(4) n
C6 O15 Na19 1_555 . 1_555 107.4(16) n
C6 O15 Rb20 1_555 . 1_554 138.(2) n
C6 O15 Rb21 1_555 . 4_564 91.6(15) n
Na19 O15 Rb20 1_555 . 1_554 87.0(10) n
Na19 O15 Rb21 1_555 . 4_564 88.6(9) n
Rb20 O15 Rb21 1_554 . 4_564 128.9(5) n
C6 O16 Na19 1_555 . 1_556 137.(2) n
C6 O16 Rb20 1_555 . 1_555 129.(2) n
C6 O16 Rb21 1_555 . 4_564 83.8(15) n
Na19 O16 Rb20 1_556 . 1_555 92.4(12) n
Na19 O16 Rb21 1_556 . 4_564 88.1(12) n
Rb20 O16 Rb21 1_555 . 4_564 115.2(5) n
O11 Na19 O12 4_564 . 1_555 83.5(11) n
O11 Na19 O12 4_564 . 4_564 52.2(4) n
O11 Na19 O15 4_564 . 1_555 92.0(12) n
O11 Na19 O16 4_564 . 1_554 110.2(17) n
O12 Na19 O12 1_555 . 4_564 79.4(8) n
O12 Na19 O15 1_555 . 1_555 67.0(11) n
O12 Na19 O16 1_555 . 1_554 162.5(17) n
O12 Na19 O15 4_564 . 1_555 133.7(13) n
O12 Na19 O16 4_564 . 1_554 117.4(19) n
O15 Na19 O16 1_555 . 1_554 100.9(9) n
O11 Rb20 O14 2_555 . 1_555 87.7(7) n
O11 Rb20 O15 2_555 . 1_556 140.0(11) n
O11 Rb20 O16 2_555 . 1_555 139.7(11) n
O11 Rb20 O22 2_555 . 1_556 64.8(5) n
O11 Rb20 O22 2_555 . 3_466 101.6(4) n
O11 Rb20 O23 2_555 . 1_555 76.5(9) n
O11 Rb20 O23 2_555 . 1_556 81.1(8) n
O14 Rb20 O15 1_555 . 1_556 127.8(6) n
O14 Rb20 O16 1_555 . 1_555 62.6(6) n
O14 Rb20 O22 1_555 . 1_556 50.7(9) n
O14 Rb20 O22 1_555 . 3_466 121.2(11) n
O14 Rb20 O23 1_555 . 1_555 62.2(7) n
O14 Rb20 O23 1_555 . 1_556 162.3(6) n
O15 Rb20 O22 1_556 . 1_556 120.1(9) n
O15 Rb20 O22 1_556 . 3_466 77.3(8) n
O15 Rb20 O23 1_556 . 1_555 132.9(7) n
O15 Rb20 O23 1_556 . 1_556 59.7(7) n
O16 Rb20 O22 1_555 . 1_556 107.4(7) n
O16 Rb20 O22 1_555 . 3_466 75.3(8) n
O16 Rb20 O23 1_555 . 1_555 66.0(7) n
O16 Rb20 O23 1_555 . 1_556 133.4(6) n
O22 Rb20 O22 1_556 . 3_466 162.5(13) n
O22 Rb20 O23 1_556 . 1_555 100.8(11) n
O22 Rb20 O23 1_556 . 1_556 111.8(11) n
O22 Rb20 O23 3_466 . 1_555 64.0(10) n
O22 Rb20 O23 3_466 . 1_556 74.8(10) n
O23 Rb20 O23 1_555 . 1_556 127.2(6) n
O11 Rb21 O11 1_555 . 1_556 146.9(5) n
O11 Rb21 O12 1_555 . 4_565 68.4(5) n
O11 Rb21 O14 1_555 . 2_545 111.2(6) n
O11 Rb21 O15 1_555 . 4_565 79.9(7) n
O11 Rb21 O16 1_555 . 4_565 117.1(6) n
O11 Rb21 O23 1_555 . 2_545 85.6(14) n
O11 Rb21 O12 1_556 . 4_565 95.2(4) n
O11 Rb21 O14 1_556 . 2_545 92.3(6) n
O11 Rb21 O15 1_556 . 4_565 117.3(6) n
O11 Rb21 O16 1_556 . 4_565 74.3(5) n
O11 Rb21 O23 1_556 . 2_545 81.1(14) n
O12 Rb21 O14 4_565 . 2_545 164.1(5) n
O12 Rb21 O15 4_565 . 4_565 59.2(6) n
O12 Rb21 O16 4_565 . 4_565 61.2(5) n
O12 Rb21 O23 4_565 . 2_545 125.4(6) n
O14 Rb21 O15 2_545 . 4_565 104.9(6) n
O14 Rb21 O16 2_545 . 4_565 107.8(6) n
O14 Rb21 O23 2_545 . 2_545 69.6(5) n
O15 Rb21 O16 4_565 . 4_565 43.0(3) n
O15 Rb21 O23 4_565 . 2_545 161.4(14) n
O16 Rb21 O23 4_565 . 2_545 155.2(15) n
Rb20 O22 Rb20 1_554 . 3_564 153.1(9) n
Rb20 O23 Rb20 1_554 . 1_555 127.2(6) n
Rb20 O23 Rb21 1_554 . 2_554 79.1(12) n
Rb20 O23 Rb21 1_555 . 2_554 83.6(12) 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 1.511(2) n
C1 O11 . 1_555 1.265(6) n
C1 O12 . 1_555 1.275(6) n
C2 C1 . 1_555 1.511(2) n
C2 C3 . 1_555 1.541(2) n
C3 C2 . 1_555 1.541(2) n
C3 C4 . 1_555 1.541(2) n
C3 C6 . 1_555 1.550(2) n
C3 O17 . 1_555 1.426(6) n
C4 C3 . 1_555 1.541(2) n
C4 C5 . 1_555 1.512(2) n
C5 C4 . 1_555 1.512(2) n
C5 O13 . 1_555 1.264(6) n
C5 O14 . 1_555 1.264(6) n
C6 C3 . 1_555 1.550(2) n
C6 O15 . 1_555 1.266(6) n
C6 O16 . 1_555 1.267(6) n
O11 C1 . 1_555 1.265(6) n
O11 Na19 . 4_565 2.49(2) n
O11 Rb20 . 2_544 2.967(14) n
O11 Rb21 . 1_554 3.01(4) n
O11 Rb21 . 1_555 2.97(4) n
O12 C1 . 1_555 1.275(6) n
O12 Na19 . 1_555 2.67(4) n
O12 Na19 . 4_565 2.48(2) n
O12 Rb21 . 1_554 3.48(2) n
O12 Rb21 . 4_564 3.142(17) n
O13 C5 . 1_555 1.264(6) n
O13 O14 . 1_555 2.171(10) n
O14 C5 . 1_555 1.264(6) n
O14 O13 . 1_555 2.171(10) n
O14 Rb20 . 1_554 3.76(3) n
O14 Rb20 . 1_555 3.22(2) n
O14 Rb21 . 2_554 2.929(15) n
O15 C6 . 1_555 1.266(6) n
O15 Na19 . 1_555 2.74(4) n
O15 Rb20 . 1_554 2.65(3) n
O15 Rb21 . 4_564 2.89(3) n
O16 C6 . 1_555 1.267(6) n
O16 Na19 . 1_556 1.97(4) n
O16 Rb20 . 1_555 3.06(3) n
O16 Rb21 . 4_564 3.07(3) n
O17 C3 . 1_555 1.426(6) n
O17 Na19 . 1_555 2.80(3) n
O17 Rb20 . 1_554 3.77(2) n
Na19 O11 . 4_564 2.49(2) n
Na19 O12 . 1_555 2.67(4) n
Na19 O12 . 4_564 2.48(2) n
Na19 O15 . 1_555 2.74(4) n
Na19 O16 . 1_554 1.97(4) n
Na19 O17 . 1_555 2.80(3) n
Rb20 O11 . 2_555 2.967(14) n
Rb20 O14 . 1_555 3.22(2) n
Rb20 O14 . 1_556 3.76(3) n
Rb20 O15 . 1_556 2.65(3) n
Rb20 O16 . 1_555 3.06(3) n
Rb20 O17 . 1_556 3.77(2) n
Rb20 O22 . 1_556 3.165(18) n
Rb20 O22 . 3_466 3.099(18) n
Rb20 O23 . 1_555 3.24(7) n
Rb20 O23 . 1_556 3.17(7) n
Rb21 O11 . 1_555 2.97(4) n
Rb21 O11 . 1_556 3.01(4) n
Rb21 O12 . 1_556 3.48(2) n
Rb21 O12 . 4_565 3.142(17) n
Rb21 O14 . 2_545 2.929(15) n
Rb21 O15 . 4_565 2.89(3) n
Rb21 O16 . 4_565 3.07(3) n
Rb21 O22 . 2_546 3.65(4) n
Rb21 O23 . 2_545 2.91(2) n
O22 Rb20 . 1_554 3.165(18) n
O22 Rb20 . 3_564 3.099(18) n
O22 Rb21 . 2_553 3.65(4) n
O23 Rb20 . 1_554 3.17(7) n
O23 Rb20 . 1_555 3.24(7) n
O23 Rb21 . 2_554 2.91(2) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
0.0 1988.31482 . 9081.0
0.0 1988.16296 . 8833.0
0.0 1988.01123 . 8353.0
0.0 1987.85950 . 8202.0
0.0 1987.70764 . 8016.0
0.0 1987.55591 . 7604.0
0.0 1987.40430 . 7712.0
0.0 1987.25256 . 7438.0
0.0 1987.10083 . 7274.0
0.0 1986.94922 . 7100.0
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0.000678 1471.19666 1486.07373 1475.0
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0.000674 1469.89648 1488.50818 1484.0
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0.000659 1469.32043 1480.49622 1517.0
0.000667 1469.24854 1479.10510 1500.0
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0.000641 1465.10620 1485.33362 1561.0
0.000693 1465.03528 1486.75098 1444.0
. . . 1493.0
