#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/74/1517472.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_1517472
loop_
_publ_author_name
'Queen, Wendy L.'
'Hudson, Matthew R.'
'Bloch, Eric D.'
'Mason, Jarad A.'
'Gonzalez, Miguel I.'
'Lee, Jason S.'
'Gygi, David'
'Howe, Joshua D.'
'Lee, Kyuho'
'Darwish, Tamim A.'
'James, Michael'
'Peterson, Vanessa K.'
'Teat, Simon J.'
'Smit, Berend'
'Neaton, Jeffrey B.'
'Long, Jeffrey R.'
'Brown, Craig M.'
_publ_section_title
;
 Comprehensive study of carbon dioxide adsorption in the metal--organic
 frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4569
_journal_paper_doi               10.1039/C4SC02064B
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C4 H Fe O3'
_chemical_formula_weight         152.90
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2012-06-19T16:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-06-19T16:52  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                   26.0983(4)
_cell_length_b                   26.0983
_cell_length_c                   6.85119(14)
_cell_measurement_temperature    10
_cell_volume                     4041.30(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  echidna
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.440605
_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_colour            green
_pd_block_id                     2012-06-19T16:52|FE||BT1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        163.9503
_pd_meas_2theta_range_min        2.7503
_pd_meas_number_of_points        3225
_pd_phase_name                   'Fe-MOF74 Bare'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        163.7117
_pd_proc_2theta_range_min        2.5117
_pd_proc_info_datetime           2012-06-19T16:52:05
_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:    787.612     2:   -267.633     3:    64.1077     4:   -59.3625    
      5:    59.9648     6:   -37.9904     7:    13.5572     8:   -4.51053    
      9:   -2.14636    10:    7.12856    11:   0.928279    12:    2.21298    
;
_pd_proc_ls_peak_cutoff          0.00250
_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 0.0025 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0282
_pd_proc_ls_prof_wR_expected     0.0215
_pd_proc_ls_prof_wR_factor       0.0359
_pd_proc_number_of_points        3225
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06190
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_reflns_number_observed          0
_cod_data_source_file            c4sc02064b2.cif
_cod_data_source_block           FE_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (25
times).

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

 Adding full bibliography for 1517465--1517482.cif.
;
_cod_original_cell_volume        4041.30(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1517472
#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_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe Fe 0.38239(22) 0.35214(23) 0.1430(6) 1.0 Uiso 0.0123(15) 18
O O1 0.32715(30) 0.29377(35) 0.3630(11) 1.0 Uiso 0.0027(25) 18
O O2 0.3010(4) 0.2272(4) 0.5994(14) 1.0 Uiso 0.0236(26) 18
O O3 0.35508(35) 0.27319(34) 0.0074(12) 1.0 Uiso 0.0086(22) 18
C C1 0.3161(4) 0.2440(4) 0.4207(11) 1.0 Uiso 0.0223(20) 18
C C2 0.32591(34) 0.20380(31) 0.2865(10) 1.0 Uiso 0.0017(21) 18
C C3 0.34304(32) 0.2226(4) 0.0954(10) 1.0 Uiso 0.0115(19) 18
C C4 0.34869(33) 0.1819(4) -0.0339(10) 1.0 Uiso 0.0033(17) 18
H H 0.3613(6) 0.1919(6) -0.1683(22) 1.0 Uiso 0.01337 18
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Fe 18.0 0.9450 International_Tables_Vol_C
O 54.0 0.5803 International_Tables_Vol_C
C 72.0 0.6646 International_Tables_Vol_C
H 18.0 -0.3739 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
O1 Fe O1 82.98(20) 1_555 103_554 n
O1 Fe O2 176.7(5) 1_555 202_554 n
O1 Fe O3 80.13(35) 1_555 1_555 n
O1 Fe O3 83.03(32) 1_555 202_555 n
O1 Fe O2 100.0(4) 103_554 202_554 n
O1 Fe O3 82.14(33) 103_554 1_555 n
O1 Fe O3 95.22(34) 103_554 202_555 n
O2 Fe O3 98.8(4) 202_554 1_555 n
O2 Fe O3 98.1(4) 202_554 202_555 n
O3 Fe O3 163.2(4) 1_555 202_555 n
Fe O1 Fe 89.14(30) 1_555 202_555 n
Fe O1 C1 134.2(7) 1_555 1_555 n
Fe O1 C1 135.6(7) 202_555 1_555 n
Fe O2 C1 121.5(7) 103_555 1_555 n
Fe O3 Fe 94.6(4) 1_555 103_554 n
Fe O3 C3 125.7(6) 1_555 1_555 n
Fe O3 C3 126.5(6) 103_554 1_555 n
O1 C1 O2 121.9(8) 1_555 1_555 n
O1 C1 C2 120.0(7) 1_555 1_555 n
O2 C1 C2 117.8(7) 1_555 1_555 n
C1 C2 C3 117.7(7) 1_555 1_555 n
O3 C3 C2 130.3(8) 1_555 1_555 n
O3 C3 C4 112.9(7) 1_555 1_555 n
C2 C3 C4 116.8(7) 1_555 1_555 n
C3 C4 H 121.9(11) 1_555 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
Fe O1 2.115(8) 1_555 n
Fe O1 2.152(9) 103_554 n
Fe O2 2.054(10) 202_554 n
Fe O3 2.037(9) 1_555 n
Fe O3 2.038(9) 202_555 n
O1 Fe 2.115(8) 1_555 n
O1 Fe 2.152(9) 202_555 n
O1 C1 1.245(10) 1_555 n
O2 Fe 2.054(10) 103_555 n
O2 C1 1.294(10) 1_555 n
O3 Fe 2.037(9) 1_555 n
O3 Fe 2.038(9) 103_554 n
O3 C3 1.339(11) 1_555 n
C1 O1 1.245(10) 1_555 n
C1 O2 1.294(10) 1_555 n
C1 C2 1.511(11) 1_555 n
C2 C1 1.511(11) 1_555 n
C2 C3 1.391(8) 1_555 n
C3 O3 1.339(11) 1_555 n
C3 C2 1.391(8) 1_555 n
C3 C4 1.446(10) 1_555 n
C4 C3 1.446(10) 1_555 n
C4 H 0.969(16) 1_555 n
H C4 0.969(16) 1_555 n
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
0.0(10) 0.0 1415.92 .
0.0(10) 0.0 1414.58 .
0.0(10) 0.0 1413.22 .
0.0(10) 0.0 1411.85 .
0.0(10) 0.0 1410.47 .
0.0(10) 0.0 1409.08 .
0.0(10) 0.0 1407.67 .
0.0(10) 0.0 1406.26 .
0.0(10) 0.0 1404.83 .
0.0(10) 0.0 1403.39 .
0.0(10) 0.0 1401.94 .
0.0(10) 0.0 1400.48 .
0.0(10) 0.0 1399.00 .
0.0(10) 0.0 1397.52 .
0.0(10) 0.0 1396.02 .
0.0(10) 0.0 1394.52 .
0.0(10) 0.0 1393.00 .
0.0(10) 0.0 1391.48 .
0.0(10) 0.0 1389.94 .
0.0(10) 0.0 1388.40 .
0.0(10) 0.0 1386.85 .
0.0(10) 0.0 1385.28 .
0.0(10) 0.0 1383.71 .
0.0(10) 0.0 1382.13 .
0.01(5) 0.0 1380.540 .
21.6(29) 0.0 1378.94 .
15.9(25) 0.0 1377.34 .
18.0(26) 0.0 1375.72 .
17.5(26) 0.0 1374.10 .
16.3(25) 0.0 1372.47 .
20.2(28) 0.0 1370.83 .
25.8(32) 0.0 1369.18 .
30.9(35) 0.0 1367.53 .
34(4) 0.0 1365.9 .
41(4) 0.0 1364.2 .
43(4) 0.0 1362.5 .
50(4) 0.0 1360.8 .
50(4) 0.0 1359.2 .
79(6) 0.0 1357.5 .
91(6) 0.0 1355.8 .
101(6) 0.0 1354.1 .
113(7) 0.0 1352.3 .
121(7) 0.0 1350.6 .
141(7) 0.0 1348.9 .
156(8) 0.0 1347.2 .
187(9) 0.0 1345.4 .
215(9) 0.0 1343.7 .
256(10) 0.0 1342.0 .
312(11) 0.0 1340.2 .
340(12) 0.0 1338.4 .
803(20) 0.0 1336.7 .
923(21) 0.0 1334.9 .
982(22) 0.0 1333.2 .
1066(23) 0.0 1331.4 .
1142(23) 0.0 1329.6 .
1230(24) 0.0 1327.8 .
1209(24) 0.0 1326.0 .
1320(25) 0.0 1324.2 .
1218(24) 0.0 1322.5 .
1274(25) 0.0 1320.7 .
1278(25) 0.0 1318.9 .
1254(25) 0.0 1317.1 .
1233(24) 0.0 1315.2 .
1232(24) 0.0 1313.4 .
1247(24) 0.0 1311.6 .
1216(24) 0.0 1309.8 .
1258(24) 0.0 1308.0 .
1258(24) 0.0 1306.2 .
1211(24) 0.0 1304.4 .
1241(24) 0.0 1302.5 .
1220(24) 0.0 1300.7 .
1233(24) 0.0 1298.9 .
1202(24) 0.0 1297.0 .
1246(24) 0.0 1295.2 .
1249(24) 0.0 1293.4 .
1278(25) 0.0 1291.5 .
1305(26) 0.0 1289.7 .
1257(25) 0.0 1287.9 .
1333(26) 0.0 1286.0 .
1286(26) 0.001534 1284.2 0.0
1234(25) 0.001608 1282.3 0.0
1230(25) 0.001599 1280.5 0.0
1267(25) 0.001570 1278.6 0.0
1228(25) 0.001614 1276.8 0.0
1279(25) 0.001540 1275.0 0.0
1234(25) 0.001599 1273.1 0.0
1276(25) 0.001549 1271.3 0.0
1265(25) 0.001565 1269.4 0.0
1271(25) 0.001551 1267.6 0.0
1224(25) 0.001618 1265.7 0.0
1216(25) 0.001629 1263.9 0.0
1234(25) 0.001613 1262.0 0.0
1251(25) 0.001590 1260.2 0.0
1244(25) 0.001591 1258.3 0.0
1209(25) 0.001634 1256.5 0.0
1209(25) 0.001638 1254.6 0.0
1265(25) 0.001571 1252.8 0.0
1201(25) 0.001644 1250.9 0.0
1213(25) 0.001631 1249.1 0.0
1199(25) 0.001650 1247.2 0.0
1209(24) 0.001754 1245.4 0.0
1241(24) 0.001708 1243.5 0.0
1194(24) 0.001770 1241.7 0.0
1207(24) 0.001761 1239.8 0.0
1260(24) 0.001678 1238.0 0.0
1231(24) 0.001729 1236.2 0.0
1209(24) 0.001752 1234.3 0.0
1193(24) 0.001791 1232.5 0.0
1182(24) 0.001797 1230.6 0.0
1247(24) 0.001695 1228.8 0.0
1190(24) 0.001788 1227.0 0.0
1292(25) 0.001642 1225.1 0.0
1223(24) 0.001739 1223.3 0.0
1237(24) 0.001715 1221.5 0.0
1224(24) 0.001738 1219.6 0.0
1225(24) 0.001735 1217.8 0.0
1236(24) 0.001730 1216.0 0.0
1276(24) 0.001674 1214.2 0.0
1285(25) 0.001651 1212.4 0.0
1266(24) 0.001676 1210.5 0.0
1293(25) 0.001644 1208.7 0.0
1285(25) 0.001661 1206.9 0.0
1269(24) 0.001677 1205.1 0.0
1249(24) 0.001702 1203.3 0.0
1250(24) 0.001703 1201.5 0.0
1311(25) 0.001551 1199.7 0.0
1327(26) 0.001531 1197.9 0.0
1321(26) 0.001531 1196.1 0.0
1343(26) 0.001513 1194.3 0.0
1353(26) 0.001495 1192.5 0.0
1383(26) 0.001471 1190.7 0.0
1419(26) 0.001427 1188.9 0.0
1453(27) 0.001404 1187.1 0.0
1496(27) 0.001354 1185.3 0.0
1580(28) 0.001274 1183.5 0.0
1531(27) 0.001325 1181.8 0.0
1647(29) 0.001227 1180.0 0.0
1711(29) 0.001181 1178.2 0.0
1789(30) 0.001126 1176.4 0.0
1835(30) 0.001099 1174.7 0.0
2009(32) 0.001001 1172.9 0.0
2131(32) 0.000948 1171.2 0.0
2256(33) 0.000893 1169.4 0.0
2500(35) 0.000799 1168. 0.
2663(37) 0.000746 1166. 0.
2946(39) 0.000674 1164. 0.
3307(41) 0.000600 1162. 0.
3608(43) 0.000545 1161. 0.
3908(45) 0.000502 1159. 0.
4317(47) 0.000453 1157. 0.
4734(54) 0.0003389 1155. 0.
5372(58) 0.0002963 1154. 0.
6081(62) 0.0002586 1152. 0.
6819(66) 0.0002283 1150. 0.
7723(71) 0.0001977 1149. 0.
8955(77) 0.0001683 1147. 0.
10438(84) 0.0001404 1145. 0.
12080(91) 0.0001197 1144. 0.
13606(99) 0.0001029 1142. 0.
15230(110) 0.0000895 1140. 0.
16370(110) 0.0000823 1138. 0.
16710(110) 0.0000801 1137. 0.
16930(110) 0.0000790 1135. 0.
16320(110) 0.0000825 1133. 0.
15350(110) 0.0000890 1132. 0.
13890(100) 0.0001006 1130. 0.
12054(91) 0.0001200 1128. 0.
9524(79) 0.0001583 1127. 0.
6926(67) 0.0002256 1125. 0.
4729(54) 0.0003419 1123. 0.
3278(44) 0.000507 1122. 0.
2248(36) 0.000756 1120. 0.
1801(32) 0.000950 1118.5 0.0
1633(31) 0.001054 1116.9 0.0
1545(30) 0.001121 1115.3 0.0
1407(29) 0.001228 1113.6 0.0
1368(28) 0.001268 1112.0 0.0
1330(28) 0.001298 1110.4 0.0
1278(27) 0.001355 1108.8 0.0
1282(27) 0.001343 1107.2 0.0
1228(27) 0.001417 1105.6 0.0
1184(26) 0.001472 1104.0 0.0
1188(26) 0.001483 1102.4 0.0
1229(27) 0.001414 1100.8 0.0
1247(27) 0.001390 1099.3 0.0
1166(26) 0.001493 1097.7 0.0
1189(26) 0.001463 1096.1 0.0
1176(26) 0.001483 1094.6 0.0
1208(26) 0.001437 1093.0 0.0
1212(26) 0.001436 1091.4 0.0
1112(25) 0.001573 1089.9 0.0
1116(25) 0.001576 1088.4 0.0
1118(25) 0.001581 1086.8 0.0
1080(25) 0.001625 1085.3 0.0
1096(25) 0.001594 1083.8 0.0
1065(25) 0.001646 1082.2 0.0
1121(25) 0.001562 1080.7 0.0
1080(25) 0.001626 1079.2 0.0
1123(25) 0.001557 1077.7 0.0
1069(25) 0.001647 1076.2 0.0
1086(24) 0.001802 1074.7 0.0
1085(24) 0.001802 1073.2 0.0
1074(23) 0.001814 1071.7 0.0
1079(23) 0.001819 1070.2 0.0
1114(24) 0.001751 1068.7 0.0
1049(23) 0.001872 1067.3 0.0
1073(23) 0.001822 1065.8 0.0
1047(23) 0.001884 1064.3 0.0
1047(23) 0.001874 1062.9 0.0
1055(23) 0.001852 1061.4 0.0
1037(23) 0.001894 1060.0 0.0
1042(23) 0.001882 1058.6 0.0
1043(23) 0.001879 1057.1 0.0
1045(23) 0.001877 1055.7 0.0
1050(23) 0.001868 1054.3 0.0
1057(23) 0.001858 1052.8 0.0
1089(24) 0.001809 1051.4 0.0
1034(23) 0.001909 1050.0 0.0
1048(23) 0.001871 1048.6 0.0
1015(23) 0.001927 1047.2 0.0
1030(23) 0.001907 1045.8 0.0
1026(23) 0.001922 1044.4 0.0
1073(23) 0.001828 1043.1 0.0
1006(23) 0.001954 1041.7 0.0
1054(23) 0.001869 1040.3 0.0
1039(23) 0.001876 1039.0 0.0
1016(23) 0.001922 1037.6 0.0
1077(24) 0.001803 1036.2 0.0
1028(23) 0.001904 1034.9 0.0
1022(23) 0.001905 1033.6 0.0
1052(23) 0.001860 1032.2 0.0
1073(23) 0.001817 1030.9 0.0
1015(23) 0.001937 1029.6 0.0
1030(23) 0.001899 1028.2 0.0
1076(24) 0.001808 1026.9 0.0
1011(23) 0.001936 1025.6 0.0
999(23) 0.001958 1024.3 0.0
1003(23) 0.001953 1023.0 0.0
1035(23) 0.001884 1021.7 0.0
1000(23) 0.001954 1020.4 0.0
980(22) 0.001997 1019.2 0.0
969(22) 0.002035 1017.9 0.0
998(23) 0.001970 1016.6 0.0
1026(23) 0.001904 1015.3 0.0
1015(23) 0.001919 1014.1 0.0
959(22) 0.002047 1012.8 0.0
1002(23) 0.001960 1011.6 0.0
998(23) 0.001963 1010.3 0.0
1002(23) 0.001956 1009.1 0.0
977(22) 0.002015 1007.9 0.0
1015(23) 0.001887 1006.6 0.0
1013(23) 0.001899 1005.4 0.0
1010(23) 0.001897 1004.2 0.0
1007(23) 0.001914 1003.0 0.0
997(23) 0.001924 1001.8 0.0
982(23) 0.001967 1000.6 0.0
992(23) 0.001937 999.4 0.0
996(23) 0.001949 998.2 0.0
1002(23) 0.001922 997.0 0.0
955(22) 0.002009 995.9 0.0
967(22) 0.001993 994.7 0.0
1007(23) 0.001915 993.5 0.0
961(22) 0.002005 992.4 0.0
1003(23) 0.001919 991.2 0.0
989(23) 0.001951 990.1 0.0
990(23) 0.001949 988.9 0.0
979(22) 0.001982 987.8 0.0
974(22) 0.001986 986.7 0.0
1014(23) 0.001894 985.5 0.0
999(23) 0.001922 984.4 0.0
975(22) 0.001981 983.3 0.0
991(23) 0.001953 982.2 0.0
988(23) 0.001949 981.1 0.0
1044(23) 0.001845 980.0 0.0
974(22) 0.001988 978.9 0.0
989(23) 0.001894 977.8 0.0
979(23) 0.001912 976.7 0.0
950(23) 0.001967 975.6 0.0
941(22) 0.002002 974.6 0.0
984(23) 0.001894 973.5 0.0
972(23) 0.001937 972.4 0.0
933(22) 0.002009 971.4 0.0
963(23) 0.001970 970.3 0.0
982(23) 0.001914 969.3 0.0
1012(23) 0.001847 968.3 0.0
973(23) 0.001936 967.2 0.0
1006(23) 0.001868 966.2 0.0
999(23) 0.001882 965.2 0.0
938(22) 0.002002 964.2 0.0
956(23) 0.001968 963.1 0.0
963(23) 0.001949 962.1 0.0
961(23) 0.001968 961.1 0.0
992(23) 0.001900 960.1 0.0
961(23) 0.001960 959.2 0.0
973(23) 0.001925 958.2 0.0
982(23) 0.001920 957.2 0.0
986(23) 0.001914 956.2 0.0
981(23) 0.001915 955.2 0.0
987(23) 0.001905 954.3 0.0
978(23) 0.001929 953.3 0.0
1030(23) 0.001895 952.4 0.0
1024(23) 0.001902 951.4 0.0
1015(23) 0.001917 950.5 0.0
1051(23) 0.001858 949.5 0.0
1123(24) 0.001727 948.6 0.0
1096(24) 0.001783 947.7 0.0
1163(24) 0.001670 946.8 0.0
1181(25) 0.001658 945.8 0.0
1274(26) 0.001527 944.9 0.0
1353(26) 0.001425 944.0 0.0
1474(28) 0.001314 943.1 0.0
1617(29) 0.001192 942.2 0.0
1788(31) 0.001075 941.3 0.0
1973(32) 0.000967 940.5 0.0
2353(35) 0.000807 940. 0.
2790(38) 0.000676 939. 0.
3150(41) 0.000599 938. 0.
3717(45) 0.000502 937. 0.
4177(48) 0.000441 936. 0.
4679(51) 0.000389 935. 0.
4859(52) 0.000375 934. 0.
4978(52) 0.000368 934. 0.
4881(52) 0.000373 933. 0.
4639(50) 0.000394 932. 0.
4253(48) 0.000433 931. 0.
3813(45) 0.000486 930. 0.
3139(41) 0.000598 929. 0.
2442(36) 0.000775 929. 0.
1874(31) 0.001028 927.8 0.0
1472(28) 0.001317 927.0 0.0
1242(25) 0.001576 926.2 0.0
1159(24) 0.001684 925.4 0.0
1050(23) 0.001877 924.6 0.0
1079(23) 0.001822 923.8 0.0
1035(23) 0.001890 923.1 0.0
1047(23) 0.001877 922.3 0.0
1018(23) 0.001934 921.5 0.0
1020(23) 0.001925 920.7 0.0
952(22) 0.002070 920.0 0.0
956(22) 0.002062 919.2 0.0
931(22) 0.002116 918.5 0.0
935(22) 0.002120 917.7 0.0
944(22) 0.002102 917.0 0.0
891(21) 0.002215 916.3 0.0
907(22) 0.002163 915.5 0.0
914(22) 0.002161 914.8 0.0
944(22) 0.002093 914.1 0.0
925(22) 0.002130 913.4 0.0
928(22) 0.002126 912.6 0.0
951(22) 0.002085 911.9 0.0
964(23) 0.001917 911.2 0.0
927(22) 0.001989 910.5 0.0
915(22) 0.002013 909.8 0.0
918(22) 0.002024 909.2 0.0
936(23) 0.001967 908.5 0.0
951(23) 0.001948 907.8 0.0
911(22) 0.002025 907.1 0.0
909(22) 0.002051 906.4 0.0
933(22) 0.001984 905.8 0.0
944(23) 0.001954 905.1 0.0
926(22) 0.002000 904.5 0.0
918(22) 0.002011 903.8 0.0
925(22) 0.002007 903.2 0.0
909(22) 0.002036 902.5 0.0
925(22) 0.002004 901.9 0.0
926(22) 0.002000 901.2 0.0
936(22) 0.001984 900.6 0.0
962(23) 0.001929 900.0 0.0
1018(24) 0.001808 899.4 0.0
1001(23) 0.001842 898.7 0.0
1075(24) 0.001715 898.1 0.0
1123(25) 0.001644 897.5 0.0
1157(25) 0.001591 896.9 0.0
1261(26) 0.001456 896.3 0.0
1288(26) 0.001428 895.7 0.0
1483(28) 0.001240 895.1 0.0
1573(29) 0.001162 894.5 0.0
1645(30) 0.001107 894.0 0.0
1686(30) 0.001086 893.4 0.0
1710(31) 0.001066 892.8 0.0
1611(30) 0.001142 892.2 0.0
1604(30) 0.001142 891.7 0.0
1523(29) 0.001212 891.1 0.0
1444(28) 0.001272 890.5 0.0
1267(26) 0.001450 890.0 0.0
1140(25) 0.001623 889.4 0.0
1074(24) 0.001723 888.9 0.0
957(23) 0.001942 888.3 0.0
933(22) 0.001995 887.8 0.0
951(23) 0.001953 887.3 0.0
901(22) 0.002066 886.7 0.0
877(22) 0.002131 886.2 0.0
883(22) 0.002112 885.7 0.0
880(22) 0.002112 885.2 0.0
909(22) 0.002046 884.7 0.0
920(22) 0.002027 884.2 0.0
926(22) 0.002015 883.7 0.0
885(22) 0.002106 883.2 0.0
871(22) 0.002143 882.7 0.0
954(23) 0.001956 882.2 0.0
884(22) 0.002145 881.7 0.0
844(21) 0.002253 881.2 0.0
891(22) 0.002122 880.7 0.0
902(22) 0.002108 880.2 0.0
900(22) 0.002098 879.7 0.0
882(22) 0.002161 879.3 0.0
868(21) 0.002188 878.8 0.0
892(22) 0.002145 878.3 0.0
923(22) 0.002057 877.9 0.0
913(22) 0.002070 877.4 0.0
885(22) 0.002149 877.0 0.0
900(22) 0.002110 876.5 0.0
925(22) 0.002051 876.1 0.0
903(22) 0.002102 875.6 0.0
903(22) 0.002108 875.2 0.0
912(22) 0.002085 874.8 0.0
941(22) 0.002031 874.3 0.0
972(23) 0.001961 873.9 0.0
989(23) 0.001917 873.5 0.0
1027(23) 0.001836 873.1 0.0
1104(24) 0.001719 872.6 0.0
1135(24) 0.001673 872.2 0.0
1265(26) 0.001491 871.8 0.0
1368(27) 0.001379 871.4 0.0
1463(28) 0.001288 871.0 0.0
1674(32) 0.001007 870.6 0.0
1854(33) 0.000902 870.2 0.0
1959(34) 0.000850 869.8 0.0
2041(35) 0.000819 869.4 0.0
2010(35) 0.000829 869.1 0.0
2065(35) 0.000811 869. 0.
1985(35) 0.000839 868.3 0.0
1880(33) 0.000899 867.9 0.0
1642(31) 0.001025 867.5 0.0
1543(30) 0.001090 867.2 0.0
1257(27) 0.001353 866.8 0.0
1097(25) 0.001559 866.4 0.0
986(24) 0.001732 866.1 0.0
968(24) 0.001764 865.7 0.0
982(24) 0.001740 865.4 0.0
924(23) 0.001852 865.0 0.0
914(23) 0.001887 864.7 0.0
890(23) 0.001936 864.3 0.0
925(23) 0.001847 864.0 0.0
888(23) 0.001920 863.7 0.0
926(23) 0.001847 863.3 0.0
901(23) 0.001897 863.0 0.0
900(23) 0.001902 862.7 0.0
898(23) 0.001910 862.3 0.0
876(23) 0.001954 862.0 0.0
861(22) 0.002100 861.7 0.0
851(22) 0.002131 861.4 0.0
865(22) 0.002083 861.1 0.0
875(22) 0.002062 860.8 0.0
897(22) 0.002007 860.4 0.0
875(22) 0.002083 860.1 0.0
871(22) 0.002077 859.8 0.0
850(22) 0.002163 859.5 0.0
867(22) 0.002085 859.2 0.0
906(22) 0.001997 859.0 0.0
876(22) 0.002062 858.7 0.0
889(22) 0.002040 858.4 0.0
887(22) 0.002046 858.1 0.0
872(22) 0.002079 857.8 0.0
878(22) 0.002074 857.5 0.0
895(22) 0.002046 857.3 0.0
897(22) 0.002022 857.0 0.0
899(22) 0.002016 856.7 0.0
941(23) 0.001915 856.4 0.0
970(23) 0.001871 856.2 0.0
1033(24) 0.001755 855.9 0.0
1071(24) 0.001699 855.7 0.0
1229(26) 0.001458 855.4 0.0
1281(27) 0.001404 855.2 0.0
1296(27) 0.001385 854.9 0.0
1309(35) 0.000808 855. 0.
1356(23) 0.001856 854.4 0.0
1371(23) 0.001840 854.2 0.0
1287(23) 0.001960 853.9 0.0
1281(23) 0.001974 853.7 0.0
1215(22) 0.002085 853.4 0.0
1106(21) 0.002307 853.2 0.0
1011(20) 0.002523 853.0 0.0
951(19) 0.002674 852.8 0.0
933(19) 0.002738 852.5 0.0
885(19) 0.002878 852.3 0.0
904(19) 0.002820 852.1 0.0
886(19) 0.002881 851.9 0.0
879(19) 0.002900 851.6 0.0
864(18) 0.002957 851.4 0.0
856(18) 0.002983 851.2 0.0
869(18) 0.002950 851.0 0.0
845(18) 0.003039 850.8 0.0
846(18) 0.003012 850.6 0.0
883(19) 0.002881 850.4 0.0
901(19) 0.002835 850.2 0.0
880(19) 0.002912 850.0 0.0
859(18) 0.002970 849.8 0.0
837(18) 0.003063 849.6 0.0
850(19) 0.002900 849.4 0.0
891(20) 0.002493 849.2 0.0
882(20) 0.002505 849.0 0.0
899(20) 0.002456 848.9 0.0
877(20) 0.002546 848.7 0.0
906(20) 0.002448 848.5 0.0
889(20) 0.002498 848.3 0.0
916(20) 0.002427 848.1 0.0
957(21) 0.002320 848.0 0.0
921(20) 0.002415 847.8 0.0
971(21) 0.002285 847.6 0.0
971(21) 0.002265 847.5 0.0
1000(21) 0.002210 847.3 0.0
1056(22) 0.002083 847.1 0.0
1114(23) 0.001970 847.0 0.0
1230(24) 0.001779 846.8 0.0
1393(25) 0.001568 846.7 0.0
1583(27) 0.001373 846.5 0.0
1778(29) 0.001217 846.4 0.0
1979(30) 0.001085 846.2 0.0
2094(31) 0.001018 846.1 0.0
2322(33) 0.000923 845.9 0.0
2318(33) 0.000932 845.8 0.0
2341(33) 0.000931 845.6 0.0
2299(33) 0.000942 845.5 0.0
2158(31) 0.001073 845.3 0.0
1942(26) 0.001500 845.2 0.0
1651(31) 0.001056 845.1 0.0
1394(28) 0.001252 844.9 0.0
1149(25) 0.001543 844.8 0.0
1109(25) 0.001581 844.7 0.0
986(24) 0.001808 844.5 0.0
928(23) 0.001912 844.4 0.0
918(23) 0.001960 844.3 0.0
928(23) 0.001904 844.2 0.0
914(23) 0.001932 844.0 0.0
913(23) 0.001944 843.9 0.0
906(23) 0.001956 843.8 0.0
871(22) 0.002036 843.7 0.0
878(22) 0.002022 843.6 0.0
859(22) 0.002072 843.5 0.0
905(23) 0.001961 843.4 0.0
959(23) 0.001855 843.2 0.0
845(22) 0.002118 843.1 0.0
886(22) 0.002005 843.0 0.0
861(22) 0.002057 842.9 0.0
864(22) 0.002064 842.8 0.0
887(22) 0.002005 842.7 0.0
850(22) 0.002087 842.6 0.0
913(23) 0.001944 842.5 0.0
885(22) 0.002004 842.4 0.0
876(20) 0.002398 842.3 0.0
889(21) 0.002368 842.2 0.0
910(21) 0.002311 842.1 0.0
923(21) 0.002285 842.1 0.0
930(21) 0.002263 842.0 0.0
978(22) 0.002159 841.9 0.0
1070(23) 0.001961 841.8 0.0
1057(22) 0.002004 841.7 0.0
1174(24) 0.001789 841.6 0.0
1137(23) 0.001844 841.5 0.0
1166(24) 0.001811 841.5 0.0
1171(24) 0.001785 841.4 0.0
1193(24) 0.001764 841.3 0.0
1135(23) 0.001852 841.2 0.0
1134(23) 0.001848 841.2 0.0
1038(22) 0.002024 841.1 0.0
983(22) 0.002155 841.0 0.0
941(21) 0.002257 840.9 0.0
880(20) 0.002408 840.9 0.0
883(20) 0.002387 840.8 0.0
845(20) 0.002500 840.7 0.0
841(20) 0.002525 840.7 0.0
844(20) 0.002510 840.6 0.0
831(20) 0.002556 840.5 0.0
850(20) 0.002493 840.5 0.0
858(20) 0.002585 840.4 0.0
839(19) 0.002635 840.4 0.0
842(20) 0.002622 840.3 0.0
836(19) 0.002654 840.2 0.0
866(20) 0.002551 840.2 0.0
794(19) 0.002799 840.1 0.0
814(19) 0.002713 840.1 0.0
851(20) 0.002614 840.0 0.0
841(19) 0.002641 840.0 0.0
851(20) 0.002595 839.9 0.0
867(20) 0.002546 839.9 0.0
877(20) 0.002533 839.8 0.0
854(20) 0.002611 839.8 0.0
889(20) 0.002498 839.7 0.0
919(20) 0.002410 839.7 0.0
930(21) 0.002370 839.7 0.0
975(21) 0.002276 839.6 0.0
1029(22) 0.002157 839.6 0.0
1135(23) 0.001944 839.5 0.0
1245(24) 0.001759 839.5 0.0
1399(25) 0.001571 839.4 0.0
1508(26) 0.001458 839.4 0.0
1604(27) 0.001364 839.4 0.0
1642(27) 0.001331 839.3 0.0
1752(28) 0.001252 839.3 0.0
1755(27) 0.001332 839.3 0.0
1677(27) 0.001394 839.2 0.0
1593(26) 0.001467 839.2 0.0
1485(25) 0.001589 839.2 0.0
1316(24) 0.001791 839.1 0.0
1119(22) 0.002122 839.1 0.0
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870(19) 0.002744 839.0 0.0
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891(19) 0.002671 838.8 0.0
872(19) 0.002735 838.7 0.0
877(19) 0.002747 838.7 0.0
925(19) 0.002733 838.7 0.0
929(19) 0.002713 838.7 0.0
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1374(23) 0.001834 838.6 0.0
1288(23) 0.001967 838.6 0.0
1172(21) 0.002165 838.6 0.0
1059(20) 0.002415 838.6 0.0
956(19) 0.002668 838.6 0.0
933(19) 0.002733 838.6 0.0
884(19) 0.002872 838.6 0.0
862(18) 0.002963 838.6 0.0
844(18) 0.003022 838.6 0.0
862(18) 0.002960 838.6 0.0
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895(19) 0.002811 838.6 0.0
874(19) 0.002699 838.6 0.0
812(19) 0.002900 838.6 0.0
859(19) 0.002747 838.6 0.0
859(19) 0.002753 838.6 0.0
842(19) 0.002802 838.6 0.0
851(19) 0.002785 838.6 0.0
836(19) 0.002832 838.6 0.0
827(19) 0.002884 838.7 0.0
840(19) 0.002817 838.7 0.0
831(19) 0.002838 838.7 0.0
841(19) 0.002817 838.7 0.0
857(19) 0.002756 838.7 0.0
863(19) 0.002738 838.7 0.0
863(19) 0.002738 838.7 0.0
844(19) 0.002805 838.7 0.0
856(19) 0.002770 838.7 0.0
827(19) 0.002872 838.7 0.0
826(19) 0.002872 838.7 0.0
857(19) 0.002758 838.8 0.0
826(19) 0.002857 838.8 0.0
851(19) 0.002797 838.8 0.0
821(19) 0.002894 838.8 0.0
866(19) 0.002733 838.8 0.0
833(19) 0.002851 838.8 0.0
821(19) 0.002875 838.8 0.0
829(19) 0.002713 838.8 0.0
860(20) 0.002608 838.8 0.0
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856(19) 0.002633 838.9 0.0
865(20) 0.002590 838.9 0.0
827(19) 0.002733 838.9 0.0
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808(19) 0.002814 838.9 0.0
875(20) 0.002569 839.0 0.0
841(19) 0.002665 839.0 0.0
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981(22) 0.002151 839.4 0.0
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871(20) 0.002422 839.6 0.0
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847(19) 0.002753 841.2 0.0
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1327(24) 0.001806 840.8 0.0
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1317(24) 0.001808 840.7 0.0
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840(20) 0.002387 840.2 0.0
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838(18) 0.003163 827.5 0.0
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833(22) 0.002128 822.4 0.0
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1011(24) 0.001768 821.8 0.0
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582(14) 0.00533 561.9 0.0
591(14) 0.00499 562.2 0.0
582(14) 0.00492 562.5 0.0
569(14) 0.00498 562.9 0.0
579(14) 0.00484 563.2 0.0
603(15) 0.00466 563.5 0.0
620(15) 0.00457 563.9 0.0
614(15) . . .
598(14) . . .
606(15) . . .
602(15) . . .
603(15) . . .
630(15) . . .
631(15) . . .
634(15) . . .
633(15) . . .
619(15) . . .
624(15) . . .
615(15) . . .
623(15) . . .
651(15) . . .
653(15) . . .
648(15) . . .
648(15) . . .
629(15) . . .
636(15) . . .
667(16) . . .
668(16) . . .
653(15) . . .
663(16) . . .
678(16) . . .
665(15) . . .
673(16) . . .
674(16) . . .
681(16) . . .
698(16) . . .
702(16) . . .
704(16) . . .
695(16) . . .
711(16) . . .
735(16) . . .
729(16) . . .
733(16) . . .
731(16) . . .
742(17) . . .
771(17) . . .
780(17) . . .
779(17) . . .
781(17) . . .
788(17) . . .
810(17) . . .
832(17) . . .
837(19) . . .
809(19) . . .
828(19) . . .
820(19) . . .
825(19) . . .
847(19) . . .
879(19) . . .
843(19) . . .
858(19) . . .
876(19) . . .
868(19) . . .
851(19) . . .
877(19) . . .
845(19) . . .
844(19) . . .
834(19) . . .
889(19) . . .
841(19) . . .
828(19) . . .
832(19) . . .
864(19) . . .
830(19) . . .
820(19) . . .
808(18) . . .
850(19) . . .
837(19) . . .
804(19) . . .
801(19) . . .
794(18) . . .
780(18) . . .
789(18) . . .
800(19) . . .
780(18) . . .
801(19) . . .
798(19) . . .
784(18) . . .
771(18) . . .
781(18) . . .
807(19) . . .
759(18) . . .
770(18) . . .
769(18) . . .
811(19) . . .
800(19) . . .
793(18) . . .
804(19) . . .
842(19) . . .
822(19) . . .
812(19) . . .
855(19) . . .
837(28) . . .
873(29) . . .
892(29) . . .
864(28) . . .
926(30) . . .
913(29) . . .
859(29) . . .
922(29) . . .
911(29) . . .
898(29) . . .
919(29) . . .
899(29) . . .
977(30) . . .
922(30) . . .
961(30) . . .
958(30) . . .
936(30) . . .
978(30) . . .
937(30) . . .
945(30) . . .
923(29) . . .
922(29) . . .
937(30) . . .
1000(31) . . .
0.0(10) . . .
