#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:51:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179026 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/24/4122455.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_4122455
loop_
_publ_author_name
'Kapelewski, Matthew T.'
'Geier, Stephen J.'
'Hudson, Matthew R.'
'Stück, David'
'Mason, Jarad A.'
'Nelson, Jocienne N.'
'Xiao, Dianne J.'
'Hulvey, Zeric'
'Gilmour, Elizabeth'
'FitzGerald, Stephen A.'
'Head-Gordon, Martin'
'Brown, Craig M.'
'Long, Jeffrey R.'
_publ_section_title
;
 M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal-Organic Frameworks Exhibiting
 Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12119
_journal_paper_doi               10.1021/ja506230r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C4 H Ni O3'
_chemical_formula_weight         155.75
_chemical_name_systematic        ' ?'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_creation_date             2013-03-28T14:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-03-28T14:21  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   25.797(5)
_cell_length_b                   25.797
_cell_length_c                   6.7292(17)
_cell_volume                     3878.2(12)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.078
_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                     2013-03-28T14:21|NI_PRIME_R3M_R||BT1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        1.5
_pd_meas_number_of_points        3296
_pd_phase_name                   Ni-prime_10K
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2747
_pd_proc_2theta_range_min        1.5247
_pd_proc_info_datetime           2013-03-28T14:21:50
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    564.093     2:   -113.485     3:    121.765     4:   -25.7108    
      5:    73.0397     6:   -14.9361     7:    45.4455     8:   -10.7457    
      9:    14.6561    10:   0.893725    11:    8.59114    12:   -2.84764    
;
_pd_proc_ls_peak_cutoff          0.00100
_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.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0348
_pd_proc_ls_prof_wR_expected     0.0395
_pd_proc_ls_prof_wR_factor       0.0427
_pd_proc_number_of_points        3296
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_restraints     16
_refine_ls_R_Fsqd_factor         0.08281
_refine_ls_shift/su_max          8.48
_refine_ls_shift/su_mean         2.98
_reflns_d_resolution_high        1.059
_reflns_d_resolution_low         12.898
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             426
_cod_data_source_file            NI_PRIME_R3M_R.cif
_cod_data_source_block           NI_PRIME_R3M_R_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (33
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (32
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122440--4122455.cif.
;
_cod_original_cell_volume        3878.2(13)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4122455
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
104 y-x+1/3,+y+2/3,+z+2/3
105 -y+1/3,-x+2/3,+z+2/3
106 +x+1/3,x-y+2/3,+z+2/3
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
204 y-x+2/3,+y+1/3,+z+1/3
205 -y+2/3,-x+1/3,+z+1/3
206 +x+2/3,x-y+1/3,+z+1/3
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
C C1 0.6580(16) 0.8781(14) 0.837(6) 1.0 Uiso 0.034(14) 18
C C2 0.6657(25) 0.8329(13) 0.746(10) 1.0 Uiso 0.027(19) 9
C C6 0.6394(16) 0.8657(14) 0.043(6) 1.0 Uiso 0.006(10) 18
C C11 0.6320(14) 0.9091(11) 0.166(5) 1.0 Uiso 0.011(9) 18
Ni Ni1 0.3285(13) 0.3757(11) 0.5552(29) 1.0 Uiso 0.020(6) 18
H H7 0.679(4) 0.8394(21) 0.580(14) 1.0 Uiso 0.051(35) 9
O O9 0.6690(16) 0.9254(16) 0.749(7) 1.0 Uiso 0.017(12) 18
O O12 0.6523(14) 0.9624(15) 0.096(5) 1.0 Uiso 0.022(16) 18
O O15 0.6098(18) 0.8912(17) 0.338(7) 1.0 Uiso 0.037(14) 18
C C2m 0.6278(22) 0.8140(11) 0.128(7) 1.0 Uiso 0.011(14) 9
H H7m 0.6188(34) 0.8094(17) 0.275(13) 1.0 Uiso 0.006(19) 9
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
C 72.0 0.6646 International_Tables_Vol_C
Ni 18.0 1.0300 International_Tables_Vol_C
H 18.0 -0.3739 International_Tables_Vol_C
O 54.0 0.5803 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_3
_geom_angle_publ_flag
C2 C1 C6 114(4) 1_555 1_556 n
C2 C1 O9 123(5) 1_555 1_555 n
C6 C1 O9 124(4) 1_556 1_555 n
C1 C2 C1 127(6) 1_555 6_565 n
C1 C2 H7 116.8(32) 1_555 1_555 n
C1 C2 H7 116.6(32) 6_565 1_555 n
C1 C6 C11 121.5(27) 1_554 1_555 n
C1 C6 C2m 121(4) 1_554 1_555 n
C11 C6 C2m 118(4) 1_555 1_555 n
C6 C11 O12 117.8(35) 1_555 1_555 n
C6 C11 O15 116.1(27) 1_555 1_555 n
O12 C11 O15 126(4) 1_555 1_555 n
O9 Ni1 O9 165.2(25) 3_565 102_654 n
O9 Ni1 O12 82.6(13) 3_565 102_655 n
O9 Ni1 O12 94.2(14) 3_565 201_445 n
O9 Ni1 O15 95.8(22) 3_565 3_565 n
O9 Ni1 O12 82.8(21) 102_654 102_655 n
O9 Ni1 O12 80.9(13) 102_654 201_445 n
O9 Ni1 O15 98.6(20) 102_654 3_565 n
O12 Ni1 O12 81.3(7) 102_655 201_445 n
O12 Ni1 O15 176.7(21) 102_655 3_565 n
O12 Ni1 O15 95.8(16) 201_445 3_565 n
C1 O9 Ni1 137.0(34) 1_555 2_665 n
C1 O9 Ni1 120(4) 1_555 203_565 n
Ni1 O9 Ni1 94.6(17) 2_665 203_565 n
C11 O12 Ni1 132.7(31) 1_555 101_554 n
C11 O12 Ni1 129.1(30) 1_555 203_564 n
Ni1 O12 Ni1 94.2(13) 101_554 203_564 n
C11 O15 Ni1 119.6(28) 1_555 2_665 n
C6 C2m C6 124(5) 1_555 6_565 n
C6 C2m H7m 117.4(28) 1_555 1_555 n
C6 C2m H7m 117.0(28) 6_565 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.42(4) 1_555 n
C1 C6 1.44(4) 1_556 n
C1 O9 1.26(4) 1_555 n
C2 C1 1.42(4) 1_555 n
C2 C1 1.42(4) 6_565 n
C2 H7 1.15(13) 1_555 n
C6 C1 1.44(4) 1_554 n
C6 C11 1.48(5) 1_555 n
C6 C2m 1.342(31) 1_555 n
C6 H7m 2.02(9) 1_555 n
C11 C6 1.48(5) 1_555 n
C11 O12 1.29(4) 1_555 n
C11 O15 1.27(4) 1_555 n
Ni1 O9 2.08(4) 3_565 n
Ni1 O9 2.01(4) 102_654 n
Ni1 O12 1.984(30) 102_655 n
Ni1 O12 2.13(4) 201_445 n
Ni1 O15 2.05(5) 3_565 n
H7 C2 1.15(13) 1_555 n
O9 C1 1.26(4) 1_555 n
O9 Ni1 2.08(4) 2_665 n
O9 Ni1 2.01(4) 203_565 n
O12 C11 1.29(4) 1_555 n
O12 Ni1 2.13(4) 101_554 n
O12 Ni1 1.984(30) 203_564 n
O15 C11 1.27(4) 1_555 n
O15 Ni1 2.05(5) 2_665 n
C2m C6 1.342(31) 1_555 n
C2m C6 1.345(31) 6_565 n
C2m H7m 1.01(12) 1_555 n
H7m C6 2.02(9) 1_555 n
H7m C6 2.02(9) 6_565 n
H7m C2m 1.01(12) 1_555 n
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
4930(150) 0.0 1753. .
4380(140) 0.0 1742. .
3990(140) 0.0 1731. .
3740(130) 0.0 1719. .
3710(130) 0.0 1708. .
3520(130) 0.0 1698. .
3250(120) 0.0 1687. .
3250(120) 0.0 1676. .
3180(120) 0.0 1665. .
3080(120) 0.0 1655. .
2830(110) 0.0 1644. .
2780(110) 0.0 1634. .
2700(110) 0.0 1624. .
2580(110) 0.0 1614. .
2530(110) 0.0 1604. .
2560(110) 0.0 1594. .
2520(110) 0.0 1584. .
2530(110) 0.0 1574. .
2440(110) 0.0 1564. .
2580(110) 0.0 1555. .
2310(100) 0.0 1545. .
2240(100) 0.0 1536. .
2290(100) 0.0 1526. .
2270(100) 0.0 1517. .
2041(97) 0.0 1508. .
2170(100) 0.0 1499. .
2220(100) 0.0 1490. .
2141(99) 0.0 1481. .
2078(97) 0.0 1472. .
2005(96) 0.0 1463. .
1692(88) 0.0 1454. .
1846(92) 0.0 1446. .
1769(90) 0.0 1437. .
1824(91) 0.0 1429. .
1696(88) 0.0 1420. .
1588(85) 0.0 1412. .
1578(85) 0.0 1404. .
1542(84) 0.0 1396. .
1651(87) 0.0 1387. .
1565(85) 0.0 1379. .
1456(82) 0.0 1371. .
1647(87) 0.0 1364. .
1524(84) 0.0 1356. .
1492(83) 0.0 1348. .
1460(82) 0.0 1340. .
1406(80) 0.0 1333. .
1324(78) 0.0 1325. .
1333(78) 0.0 1318. .
1401(80) 0.0 1310. .
1342(78) 0.0 1303. .
1406(80) 0.0 1296. .
1379(80) 0.0 1289. .
1220(75) 0.0 1282. .
1265(76) 0.0 1274. .
1306(77) 0.0 1267. .
1388(80) 0.0 1261. .
1188(74) 0.0 1254. .
1211(75) 0.0 1247. .
1265(76) 0.0 1240. .
1297(77) 0.0 1233. .
1342(78) 0.0 1227. .
1247(76) 0.0 1220. .
1311(78) 0.0 1214. .
1243(76) 0.0 1207. .
1270(76) 0.0 1201. .
1179(74) 0.0 1195. .
1265(76) 0.0 1188. .
1143(72) 0.0 1182. .
1006(68) 0.0 1176. .
1233(75) 0.0 1170. .
1011(68) 0.0 1164. .
1006(68) 0.0 1158. .
1093(71) 0.0 1152. .
1174(73) 0.0 1146. .
1093(71) 0.0 1141. .
1038(69) 0.0 1135. .
1143(72) 0.0 1129. .
1138(72) 0.0 1123. .
1079(70) 0.0 1118. .
1206(74) 0.0 1112. .
1047(69) 0.0 1107. .
1006(68) 0.0 1101. .
966(67) 0.0 1096. .
1011(68) 0.0 1091. .
925(65) 0.0 1085. .
975(67) 0.0 1080. .
938(66) 0.0 1075. .
1120(72) 0.0 1070. .
1047(69) 0.0 1065. .
1029(69) 0.0 1060. .
1097(71) 0.0 1055. .
997(68) 0.0 1050. .
979(67) 0.0 1045. .
1011(68) 0.0 1040. .
988(67) 0.0 1035. .
1061(70) 0.0 1031. .
979(67) 0.0 1026. .
1174(73) 0.0 1021. .
911(65) 0.0 1017. .
943(66) 0.0 1012. .
1031(47) 0.0 1008. .
1030(47) 0.0 1003. .
1011(46) 0.0 999. .
1089(48) 0.000434 994. 1035.
972(45) 0.000494 990. 1032.
959(45) 0.000494 986. 1030.
993(46) 0.000473 982. 1027.
942(45) 0.000494 977. 1025.
926(44) 0.000517 973. 1024.
972(46) 0.000473 969. 1022.
1009(46) 0.000473 965. 1020.
897(44) 0.000517 961. 1019.
914(44) 0.000517 957. 1019.
942(45) 0.000494 953. 1018.
941(45) 0.000494 949. 1018.
997(46) 0.000473 945. 1018.
1013(47) 0.000453 941. 1019.
1005(46) 0.000473 937. 1021.
1020(47) 0.000453 934. 1023.
1077(48) 0.000434 930. 1025.
1062(48) 0.000434 926. 1029.
1146(49) 0.000416 922. 1033.
1081(48) 0.000434 919. 1039.
1099(48) 0.000434 915. 1046.
1122(49) 0.000416 912. 1056.
1153(50) 0.000400 908. 1067.
1201(51) 0.000384 905. 1083.
1256(52) 0.000370 901. 1104.
1317(53) 0.000356 898. 1133.
1407(55) 0.0003306 894. 1174.
1402(55) 0.0003306 891. 1230.
1483(56) 0.0003189 888. 1305.
1522(57) 0.0003078 884. 1402.
1641(59) 0.0002873 881. 1519.
1751(61) 0.0002687 878. 1658.
1811(62) 0.0002601 875. 1824.
2005(66) 0.0002296 871. 2015.
2277(70) 0.0002041 868. 2222.
2442(73) 0.0001877 865. 2450.
2653(76) 0.0001731 862. 2712.
2859(79) 0.0001602 859. 3001.
3203(83) 0.0001452 856. 3313.
3531(87) 0.0001321 853. 3671.
4158(95) 0.0001108 850. 4079.
4562(99) 0.0001020 847. 4532.
5060(110) 0.0000907 844. 5057.
5750(110) 0.0000797 841. 5668.
6570(120) 0.0000706 839. 6360.
7500(130) 0.0000620 836. 7149.
8510(140) 0.0000541 833. 8002.
9560(140) 0.0000482 830. 8849.
9830(150) 0.0000469 828. 9568.
10120(150) 0.0000457 825. 9974.
9620(140) 0.0000482 822. 9862.
9010(140) 0.0000510 820. 9082.
7540(130) 0.0000610 817. 7713.
5990(110) 0.0000769 814. 6108.
4610(100) 0.0001000 812. 4628.
3344(85) 0.0001384 809. 3455.
2702(76) 0.0001731 807. 2618.
2263(70) 0.0002041 804. 2067.
1816(62) 0.0002601 802. 1720.
1603(59) 0.0002873 799. 1504.
1394(55) 0.0003306 797. 1364.
1413(55) 0.0003306 795. 1268.
1242(52) 0.000370 792. 1196.
1214(51) 0.000384 790. 1140.
1072(48) 0.000434 788. 1094.
1031(47) 0.000453 785. 1056.
940(45) 0.000494 783. 1024.
917(44) 0.000517 781. 997.
950(45) 0.000494 779. 973.
952(45) 0.000494 776. 955.
928(44) 0.000517 774. 937.
843(42) 0.000567 772. 921.
918(44) 0.000517 770. 907.
827(42) 0.000567 768. 894.
842(42) 0.000567 766. 883.
837(42) 0.000567 764. 872.
832(42) 0.000567 762. 863.
847(42) 0.000567 760. 854.
819(42) 0.000567 758. 846.
847(42) 0.000567 756. 838.
854(43) 0.000541 754. 832.
793(41) 0.000595 752. 825.
773(41) 0.000595 750. 819.
887(43) 0.000541 748. 813.
788(41) 0.000595 746. 808.
882(43) 0.000541 744. 803.
822(42) 0.000567 742. 798.
805(41) 0.000595 740. 794.
731(39) 0.000657 739. 790.
740(40) 0.000625 737. 786.
826(42) 0.000567 735. 782.
814(42) 0.000567 733. 778.
790(41) 0.000595 732. 774.
820(57) 0.0003078 730. 771.
766(55) 0.0003306 728. 768.
760(55) 0.0003306 726. 765.
748(54) 0.0003429 725. 761.
742(39) 0.000657 723. 759.
733(39) 0.000657 722. 756.
750(40) 0.000625 720. 753.
758(40) 0.000625 718. 750.
699(38) 0.000693 717. 748.
728(39) 0.000657 715. 745.
774(40) 0.000625 714. 743.
739(39) 0.000657 712. 741.
750(40) 0.000625 711. 738.
751(40) 0.000625 709. 736.
787(41) 0.000595 708. 734.
767(40) 0.000625 706. 732.
690(38) 0.000693 705. 730.
727(39) 0.000657 703. 728.
759(40) 0.000625 702. 726.
741(39) 0.000657 700. 724.
744(39) 0.000657 699. 722.
702(38) 0.000693 698. 721.
683(38) 0.000693 696. 719.
738(39) 0.000657 695. 717.
748(39) 0.000657 694. 716.
715(39) 0.000657 692. 714.
738(39) 0.000657 691. 713.
756(40) 0.000625 690. 711.
707(38) 0.000693 688. 710.
740(39) 0.000657 687. 708.
687(38) 0.000693 686. 707.
721(39) 0.000657 685. 706.
708(38) 0.000693 683. 704.
667(37) 0.000730 682. 703.
698(38) 0.000693 681. 702.
754(40) 0.000625 680. 701.
735(39) 0.000657 679. 699.
691(38) 0.000693 678. 698.
712(39) 0.000657 676. 697.
700(38) 0.000693 675. 696.
747(39) 0.000657 674. 695.
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560(21) 0.002268 449.7 556.2
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553(21) 0.002268 449.7 555.5
590(21) 0.002268 449.7 555.2
567(21) 0.002268 449.7 555.0
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544(21) 0.002268 449.7 554.5
551(21) 0.002268 449.7 554.3
567(21) 0.002268 449.7 554.1
555(21) 0.002268 449.7 554.0
545(21) 0.002268 449.7 553.9
531(20) 0.002500 449.8 553.8
551(21) 0.002268 449.8 553.7
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552(21) 0.002268 449.8 553.7
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557(21) 0.002268 449.8 553.8
543(21) 0.002268 449.9 553.9
560(21) 0.002268 449.9 553.9
560(21) 0.002268 449.9 554.0
558(21) 0.002268 449.9 554.0
548(21) 0.002268 449.9 554.1
560(21) 0.002268 449.9 554.1
562(21) 0.002268 449.9 554.1
577(21) 0.002268 449.9 554.2
569(21) 0.002268 449.9 554.2
571(21) 0.002268 449.9 554.2
568(21) 0.002268 450.0 554.2
563(21) 0.002268 450.0 554.1
557(21) 0.002268 450.0 554.1
555(21) 0.002268 450.0 554.0
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540(20) 0.002500 450.0 553.7
549(21) 0.002268 450.0 553.5
568(21) 0.002268 450.0 553.4
569(21) 0.002268 450.1 553.2
586(21) 0.002268 450.1 552.9
587(21) 0.002268 450.1 552.6
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539(20) 0.002500 450.1 551.7
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570(21) 0.002268 450.2 550.4
569(21) 0.002268 450.2 549.9
546(21) 0.002268 450.2 549.4
539(20) 0.002500 450.2 548.9
561(21) 0.002268 450.2 548.3
558(21) 0.002268 450.2 547.8
575(21) 0.002268 450.2 547.1
547(21) 0.002268 450.2 546.5
540(20) 0.002500 450.3 545.9
552(21) 0.002268 450.3 545.2
556(21) 0.002268 450.3 544.6
539(20) 0.002500 450.3 543.9
578(21) 0.002268 450.3 543.2
536(20) 0.002500 450.3 542.5
516(20) 0.002500 450.3 541.8
543(21) 0.002268 450.4 541.1
547(21) 0.002268 450.4 540.4
537(20) 0.002500 450.4 539.7
540(20) 0.002500 450.4 539.0
521(20) 0.002500 450.4 538.3
536(20) 0.002500 450.4 537.6
535(20) 0.002500 450.5 537.0
538(20) 0.002500 450.5 536.3
534(20) 0.002500 450.5 535.6
535(21) 0.002268 450.5 535.0
527(21) 0.002268 450.5 534.4
514(20) 0.002500 450.6 533.8
495(20) 0.002500 450.6 533.2
510(20) 0.002500 450.6 532.6
526(21) 0.002268 450.6 532.0
515(20) 0.002500 450.6 531.5
501(20) 0.002500 450.7 531.0
511(20) 0.002500 450.7 530.5
517(20) 0.002500 450.7 530.0
516(20) 0.002500 450.7 529.5
510(20) 0.002500 450.7 529.1
516(20) 0.002500 450.8 528.6
518(20) 0.002500 450.8 528.2
521(20) 0.002500 450.8 527.9
500(20) 0.002500 450.8 527.5
504(20) 0.002500 450.9 527.2
467(19) 0.002770 450.9 526.9
505(20) 0.002500 450.9 526.6
505(20) 0.002500 450.9 526.3
501(20) 0.002500 451.0 526.1
512(20) 0.002500 451.0 525.9
508(20) 0.002500 451.0 525.7
497(20) 0.002500 451.1 525.5
509(20) 0.002500 451.1 525.3
531(21) 0.002268 451.1 525.2
512(20) 0.002500 451.1 525.1
517(20) 0.002500 451.2 525.0
509(20) 0.002500 451.2 524.9
549(21) 0.002268 451.2 524.9
504(20) 0.002500 451.3 524.8
507(20) 0.002500 451.3 524.8
498(20) 0.002500 451.4 524.8
482(20) 0.002500 451.4 524.8
512(20) 0.002500 451.4 524.9
519(20) 0.002500 451.5 524.9
505(20) 0.002500 451.5 525.0
510(20) 0.002500 451.5 525.1
520(20) 0.002500 451.6 525.2
496(20) 0.002500 451.6 525.3
467(19) 0.002770 451.7 525.4
500(20) 0.002500 451.7 525.5
502(20) 0.002500 451.7 525.7
521(20) 0.002500 451.8 525.8
503(20) 0.002500 451.8 526.0
523(21) 0.002268 451.9 526.2
518(20) 0.002500 451.9 526.3
558(21) 0.002268 452.0 526.5
507(20) 0.002500 452.0 526.7
487(20) 0.002500 452.1 527.0
518(20) 0.002500 452.1 527.2
520(20) 0.002500 452.2 527.4
494(20) 0.002500 452.2 527.6
499(20) 0.002500 452.3 527.9
524(21) 0.002268 452.3 528.1
502(20) 0.002500 452.4 528.4
498(20) 0.002500 452.5 528.7
490(20) 0.002500 452.5 528.9
497(20) 0.002500 452.6 529.2
476(20) 0.002500 452.6 529.5
498(20) 0.002500 452.7 529.8
509(20) 0.002500 452.8 530.1
503(20) 0.002500 452.8 530.4
507(20) 0.002500 452.9 530.8
536(21) 0.002268 453.0 531.1
492(20) 0.002500 453.0 531.4
475(20) 0.002500 453.1 531.8
487(20) 0.002500 453.2 532.1
515(20) 0.002500 453.2 532.5
511(20) 0.002500 453.3 532.8
543(21) 0.002268 453.4 533.2
513(20) 0.002500 453.5 533.6
522(21) 0.002268 453.6 533.9
528(21) 0.002268 453.6 534.3
524(21) 0.002268 453.7 534.7
529(21) 0.002268 453.8 535.0
506(20) 0.002500 453.9 535.4
516(20) 0.002500 454.0 535.8
522(21) 0.002268 454.1 536.2
538(21) 0.002268 454.2 536.5
551(21) 0.002268 454.2 536.9
500(20) 0.002500 454.3 537.3
539(21) 0.002268 454.4 537.6
551(21) 0.002268 454.5 538.0
513(20) 0.002500 454.6 538.3
506(20) 0.002500 454.7 538.7
514(20) 0.002500 454.8 539.0
528(21) 0.002268 454.9 539.3
537(21) 0.002268 455.0 539.6
536(21) 0.002268 455.1 539.9
537(21) 0.002268 455.3 540.1
552(21) 0.002268 455.4 540.4
569(21) 0.002268 455.5 540.6
565(21) 0.002268 455.6 540.8
520(20) 0.002500 455.7 541.0
519(20) 0.002500 455.8 541.2
534(21) 0.002268 456.0 541.3
544(21) 0.002268 456.1 541.5
515(20) 0.002500 456.2 541.6
523(21) 0.002268 456.3 541.7
525(21) 0.002268 456.5 541.7
532(21) 0.002268 456.6 541.8
542(21) 0.002268 456.7 541.8
537(21) 0.002268 456.9 541.8
529(21) 0.002268 457.0 541.8
523(21) 0.002268 457.2 541.7
525(21) 0.002268 457.3 541.7
528(21) 0.002268 457.5 541.6
521(21) 0.002268 457.6 541.5
515(21) 0.002268 457.8 541.4
538(21) 0.002268 457.9 541.3
556(21) 0.002268 458.1 541.1
546(21) 0.002268 458.2 541.0
528(21) 0.002268 458.4 540.8
518(21) 0.002268 458.6 540.7
533(21) 0.002268 458.7 540.5
555(21) 0.002268 458.9 540.4
529(21) 0.002268 459.1 540.2
528(21) 0.002268 459.3 540.0
540(21) 0.002268 459.4 539.9
545(21) 0.002268 459.6 539.7
518(21) 0.002268 459.8 539.6
543(21) 0.002268 460.0 539.4
553(21) 0.002268 460.2 539.3
558(21) 0.002268 460.4 539.1
537(21) 0.002268 460.6 539.0
535(21) 0.002268 460.8 538.9
531(21) 0.002268 461.0 538.8
543(21) 0.002268 461.2 538.7
529(21) 0.002268 461.4 538.6
533(21) 0.002268 461.6 538.6
534(21) 0.002268 461.8 538.5
526(21) 0.002268 462.1 538.5
525(21) 0.002268 462.3 538.5
530(21) 0.002268 462.5 538.5
520(21) 0.002268 462.7 538.6
546(21) 0.002268 463.0 538.6
539(21) 0.002268 463.2 538.7
530(21) 0.002268 463.5 538.8
521(21) 0.002268 463.7 538.9
541(21) 0.002268 464.0 539.0
545(21) 0.002268 464.2 539.2
542(21) 0.002268 464.5 539.3
540(21) 0.002268 464.7 539.5
536(21) 0.002268 465.0 539.8
549(21) 0.002268 465.3 540.0
546(21) 0.002268 465.5 540.3
520(21) 0.002268 465.8 540.6
528(21) 0.002268 466.1 540.9
526(21) 0.002268 466.4 541.2
532(21) 0.002268 466.7 541.6
529(21) 0.002268 467.0 541.9
529(21) 0.002268 467.3 542.3
556(21) 0.002268 467.6 542.8
552(21) 0.002268 467.9 543.2
519(21) 0.002268 468.2 543.7
543(21) 0.002268 468.5 544.1
568(22) 0.002066 468.8 544.6
527(21) 0.002268 469.2 545.2
550(21) 0.002268 469.5 545.7
563(22) 0.002066 469.8 546.3
573(22) 0.002066 470.2 546.8
555(21) 0.002268 470.5 547.4
531(21) 0.002268 470.9 548.0
533(21) 0.002268 471.2 548.6
560(21) 0.002268 471.6 549.2
548(21) 0.002268 471.9 549.9
541(21) 0.002268 472.3 550.5
564(22) 0.002066 472.7 551.2
582(22) 0.002066 473.1 551.9
543(21) 0.002268 473.5 552.5
544(21) 0.002268 473.9 553.2
517(21) 0.002268 474.2 553.9
530(21) 0.002268 474.7 554.6
562(21) 0.002268 475.1 555.3
546(21) 0.002268 475.5 556.0
538(21) 0.002268 475.9 556.7
553(21) 0.002268 476.3 557.4
543(21) 0.002268 476.7 558.0
521(21) 0.002268 477.2 558.7
543(21) 0.002268 477.6 559.4
563(21) 0.002268 478.1 560.1
561(21) 0.002268 478.5 560.8
581(22) 0.002066 479.0 561.5
563(22) 0.002066 479.4 562.1
553(21) 0.002268 479.9 562.8
555(21) 0.002268 480.4 563.5
582(22) 0.002066 480.9 564.1
555(21) 0.002268 481.4 564.8
564(22) 0.002066 481.9 565.4
563(21) 0.002268 482.4 566.1
564(22) 0.002066 482.9 566.7
559(21) 0.002268 483.4 567.3
564(22) 0.002066 483.9 568.0
584(22) 0.002066 484.5 568.6
582(22) 0.002066 485.0 569.2
574(22) 0.002066 485.5 569.8
553(21) 0.002268 486.1 570.4
567(22) 0.002066 486.6 571.0
581(18) 0.003086 487.2 571.6
583(22) 0.002066 487.8 572.2
588(22) 0.002066 488.4 572.8
586(22) 0.002066 488.9 573.4
557(21) 0.002268 489.5 574.0
571(22) 0.002066 490.1 574.6
585(22) 0.002066 490.7 575.2
569(22) 0.002066 491.4 575.8
549(21) 0.002268 492.0 576.4
567(22) 0.002066 492.6 577.0
587(22) 0.002066 493.3 577.6
584(22) 0.002066 493.9 578.2
585(22) 0.002066 494.6 578.8
566(22) 0.002066 495.2 579.5
569(22) 0.002066 495.9 580.1
605(22) 0.002066 496.6 580.7
613(22) 0.002066 497.3 581.3
588(22) 0.002066 498.0 582.0
590(22) 0.002066 498.7 582.6
568(22) 0.002066 499.4 583.3
558(22) 0.002066 500.1 584.0
576(22) 0.002066 500.8 584.6
580(22) 0.002066 501.6 585.3
575(22) 0.002066 502.3 586.0
569(22) 0.002066 503.1 586.7
599(22) 0.002066 503.8 587.4
617(23) 0.001890 504.6 588.2
613(22) 0.002066 505.4 588.9
606(22) 0.002066 506.2 589.7
590(22) 0.002066 507.0 590.4
609(22) 0.002066 507.8 591.2
606(22) 0.002066 508.6 592.0
607(22) 0.002066 509.5 592.8
597(22) 0.002066 510.3 593.7
602(22) 0.002066 511.2 594.5
630(23) 0.001890 512.0 595.4
619(23) 0.001890 512.9 596.2
601(22) 0.002066 513.8 597.1
622(23) 0.001890 514.7 598.0
629(23) 0.001890 515.6 599.0
630(23) 0.001890 516.5 599.9
614(23) 0.001890 517.4 600.9
581(22) 0.002066 518.3 601.9
591(22) 0.002066 519.3 602.9
601(22) 0.002066 520.2 603.9
593(22) 0.002066 521.2 604.9
607(22) 0.002066 522.2 606.0
619(23) 0.001890 523.2 607.1
607(22) 0.002066 524.1 608.2
612(22) 0.002066 525.2 609.3
641(23) 0.001890 526.2 610.4
635(23) 0.001890 527.2 611.6
623(23) 0.001890 528.2 612.8
598(22) 0.002066 529.3 614.0
573(22) 0.002066 530.4 615.2
582(22) 0.002066 531.4 616.5
620(23) 0.001890 532.5 617.7
629(23) 0.001890 533.6 619.0
620(23) 0.001890 534.7 620.3
612(22) 0.002066 535.9 621.7
601(22) 0.002066 537.0 623.0
598(22) 0.002066 538.2 624.4
636(23) 0.001890 539.3 625.8
633(23) 0.001890 540.5 627.2
605(22) 0.002066 541.7 628.7
604(22) 0.002066 542.9 630.2
610(22) 0.002066 544.1 631.6
615(23) 0.001890 545.3 633.2
606(22) 0.002066 546.6 634.7
627(23) 0.001890 547.8 636.2
627(23) 0.001890 549.1 637.8
622(23) 0.001890 550.4 639.4
639(23) 0.001890 551.6 641.0
666(23) 0.001890 552.9 642.7
661(23) 0.001890 554.3 644.4
642(23) 0.001890 555.6 646.0
660(23) 0.001890 556.9 647.7
644(23) 0.001890 558.3 649.5
620(23) 0.001890 559.7 651.2
647(23) 0.001890 561.1 653.0
659(23) 0.001890 562.5 654.8
652(23) 0.001890 563.9 656.6
628(23) 0.001890 565.3 658.4
624(23) 0.001890 566.8 660.3
636(23) 0.001890 568.2 662.1
634(23) 0.001890 569.7 664.0
646(23) 0.001890 571.2 665.9
648(23) 0.001890 572.7 667.8
649(23) 0.001890 574.2 669.8
646(23) 0.001890 575.8 671.7
653(23) 0.001890 577.3 673.7
675(24) 0.001736 578.9 675.7
675(24) 0.001736 580.5 677.7
667(23) 0.001890 582.1 679.7
690(24) 0.001736 583.7 681.8
697(24) 0.001736 585.3 683.8
653(23) 0.001890 587.0 685.9
672(23) 0.001890 588.7 687.9
700(24) 0.001736 590.3 690.0
686(24) 0.001736 592.0 692.1
689(24) 0.001736 593.8 694.3
695(24) 0.001736 595.5 696.4
702(24) 0.001736 597.2 698.5
686(24) 0.001736 599.0 700.7
688(24) 0.001736 600.8 702.8
657(24) 0.001736 602.6 705.0
708(24) 0.001736 604.4 707.2
709(25) 0.001600 606.3 709.4
697(24) 0.001736 608.1 711.6
716(25) 0.001600 610.0 713.8
688(24) 0.001736 611.9 716.0
682(24) 0.001736 613.8 718.2
727(25) 0.001600 615.7 720.5
711(25) 0.001600 617.7 722.7
743(25) 0.001600 619.6 725.0
726(25) 0.001600 621.6 727.2
712(25) 0.001600 623.6 729.5
688(24) 0.001736 625.7 731.7
672(24) 0.001736 627.7 734.0
699(24) 0.001736 629.8 736.3
710(25) 0.001600 631.8 738.6
723(25) 0.001600 633.9 740.9
732(25) 0.001600 636.1 743.2
713(25) 0.001600 638.2 745.5
733(25) 0.001600 640.4 747.8
728(25) 0.001600 642.6 750.1
721(25) 0.001600 644.8 752.4
735(25) 0.001600 647.0 754.7
745(25) 0.001600 649.2 757.1
702(24) 0.001736 651.5 759.4
706(24) 0.001736 653.8 761.8
719(25) 0.001600 656.1 764.1
743(25) 0.001600 658.4 766.5
781(26) 0.001479 660.8 768.9
771(25) . . .
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1124(44) . . .
1167(44) . . .
1159(44) . . .
1083(43) . . .
1089(43) . . .
1074(43) . . .
1137(44) . . .
1126(44) . . .
1169(44) . . .
1153(44) . . .
1126(44) . . .
1141(44) . . .
1197(45) . . .
