#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:21:06 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/50/7225094.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_7225094
loop_
_publ_author_name
'Maini, L.'
'Braga, D.'
'Grepioni, F.'
'Lampronti, G. I.'
'Gaglioti, K.'
'Gobetto, R.'
'Chierotti, M. R.'
_publ_section_title
;
 From isomorphous to “anisomorphous” ionic co-crystals of
 barbituric acid upon dehydration and return
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4651
_journal_paper_doi               10.1039/C6CE00566G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C4 H4 N2 O3 Na1 Br1'
_chemical_formula_sum            'C4 H4 Br N2 Na O3'
_chemical_formula_weight         230.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2016-03-09 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.141(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1395(6)
_cell_length_b                   7.3740(3)
_cell_length_c                   13.9831(6)
_cell_measurement_temperature    298
_cell_volume                     1425.33(10)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            'white powder'
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0756
_pd_proc_ls_prof_wR_expected     0.0118
_pd_proc_ls_prof_wR_factor       0.1048
_refine_ls_goodness_of_fit_all   8.84972
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0649
_refine_ls_shift/su_max          2.29884712e-017
_cod_data_source_file            c6ce00566g2.cif
_cod_data_source_block           BA_NaBr_anhydrous_OKOK
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225093--7225095.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C4 H4 N2 O3 Na1 Br1'
_cod_database_code               7225094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-x+1/2, -y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Br1 Br 8 0.9182(2) 0.8554(4) 0.3754(3) 1 2.2(11)
Na1 Na 4 0 0.6160(19) 0.25 1 0.7(11)
Na2 Na 4 0 0.129(2) 0.25 1 0.7(11)
C2 C 8 0.8302(9) 0.4239(15) 0.5427(5) 1 2.1(12)
C4 C 8 0.7219(7) 0.5519(14) 0.3987(6) 1 2.1(12)
C5 C 8 0.7830(6) 0.4692(9) 0.3349(5) 1 2.1(12)
C6 C 8 0.8787(6) 0.3958(13) 0.3857(6) 1 2.1(12)
N1 N 8 0.8913(7) 0.3673(14) 0.4844(6) 1 1.3(12)
N3 N 8 0.7482(8) 0.5135(17) 0.4975(6) 1 1.3(12)
O2 O 8 0.8478(11) 0.3939(19) 0.6306(5) 1 1.2(11)
O4 O 8 0.6506(8) 0.6417(19) 0.3670(8) 1 1.2(11)
O6 O 8 0.9427(7) 0.356(2) 0.3436(8) 1 1.2(11)
H5a H 8 0.7962(7) 0.5730(10) 0.2838(5) 1 2.6(14)
H5b H 8 0.7421(7) 0.3582(10) 0.2945(5) 1 2.6(14)
H1 H 8 0.9514(9) 0.2980(18) 0.5173(7) 1 1.6(14)
H3 H 8 0.7027(10) 0.556(2) 0.5403(7) 1 1.6(14)
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
H1 Br1 H3 111.1(3) 4_766 1_555 8_666
H5a Br1 H1 104.5(3) 1_555 1_555 4_766
H5a Br1 H3 89.7(4) 1_555 1_555 8_666
Na1 Br1 H5a 64.0(3) 1_655 1_555 1_555
Na1 Br1 H1 74.9(3) 1_655 1_555 4_766
Na1 Br1 H3 153.4(5) 1_655 1_555 8_666
H5b Br1 Na1 81.50(19) 6_655 1_555 1_655
H5b Br1 H5a 48.88(18) 6_655 1_555 1_555
H5b Br1 H1 151.0(4) 6_655 1_555 4_766
H5b Br1 H3 83.4(3) 6_655 1_555 8_666
Na2 Br1 H5b 81.4(2) 1_665 1_555 6_655
Na2 Br1 Na1 78.9(3) 1_665 1_555 1_655
Na2 Br1 H5a 119.6(2) 1_665 1_555 1_555
Na2 Br1 H1 109.6(4) 1_665 1_555 4_766
Na2 Br1 H3 120.2(5) 1_665 1_555 8_666
O2 Na1 O2 176.6(9) 3_464 1_555 4_666
O6 Na1 O2 89.9(4) 1_455 1_555 3_464
O6 Na1 O2 87.5(4) 1_455 1_555 4_666
O6 Na1 O6 82.3(6) 2_655 1_555 1_455
O6 Na1 O2 87.5(4) 2_655 1_555 3_464
O6 Na1 O2 89.9(4) 2_655 1_555 4_666
Br1 Na1 O6 86.4(3) 2_655 1_555 2_655
Br1 Na1 O6 168.7(5) 2_655 1_555 1_455
Br1 Na1 O2 90.6(4) 2_655 1_555 3_464
Br1 Na1 O2 91.5(3) 2_655 1_555 4_666
Br1 Na1 Br1 104.9(5) 1_455 1_555 2_655
Br1 Na1 O6 168.7(5) 1_455 1_555 2_655
Br1 Na1 O6 86.4(3) 1_455 1_555 1_455
Br1 Na1 O2 91.5(3) 1_455 1_555 3_464
Br1 Na1 O2 90.6(4) 1_455 1_555 4_666
H5a Na1 Br1 132.2(3) 2_655 1_555 1_455
H5a Na1 Br1 57.02(17) 2_655 1_555 2_655
H5a Na1 O6 54.99(19) 2_655 1_555 2_655
H5a Na1 O6 114.6(5) 2_655 1_555 1_455
H5a Na1 O2 128.5(3) 2_655 1_555 3_464
H5a Na1 O2 51.1(3) 2_655 1_555 4_666
H5a Na1 H5a 168.0(6) 1_455 1_555 2_655
H5a Na1 Br1 57.02(17) 1_455 1_555 1_455
H5a Na1 Br1 132.2(3) 1_455 1_555 2_655
H5a Na1 O6 114.6(5) 1_455 1_555 2_655
H5a Na1 O6 54.99(19) 1_455 1_555 1_455
H5a Na1 O2 51.1(3) 1_455 1_555 3_464
H5a Na1 O2 128.5(3) 1_455 1_555 4_666
O6 Na2 O6 90.2(9) 1_455 1_555 2_655
O4 Na2 O6 89.5(5) 6_545 1_555 1_455
O4 Na2 O6 87.3(3) 6_545 1_555 2_655
O4 Na2 O4 175.6(9) 5_445 1_555 6_545
O4 Na2 O6 87.3(3) 5_445 1_555 1_455
O4 Na2 O6 89.5(5) 5_445 1_555 2_655
Br1 Na2 O4 91.3(4) 1_445 1_555 5_445
Br1 Na2 O4 91.6(3) 1_445 1_555 6_545
Br1 Na2 O6 86.2(4) 1_445 1_555 1_455
Br1 Na2 O6 176.3(5) 1_445 1_555 2_655
Br1 Na2 Br1 97.3(4) 2_645 1_555 1_445
Br1 Na2 O4 91.6(3) 2_645 1_555 5_445
Br1 Na2 O4 91.3(4) 2_645 1_555 6_545
Br1 Na2 O6 176.3(5) 2_645 1_555 1_455
Br1 Na2 O6 86.2(4) 2_645 1_555 2_655
N3 C2 O2 121.707 1_555 1_555 1_555
N1 C2 N3 116.819 1_555 1_555 1_555
N1 C2 O2 121.469 1_555 1_555 1_555
H3 C2 N1 143.075 1_555 1_555 1_555
H3 C2 N3 26.256 1_555 1_555 1_555
H3 C2 O2 95.453 1_555 1_555 1_555
H1 C2 H3 169.295 1_555 1_555 1_555
H1 C2 N1 26.252 1_555 1_555 1_555
H1 C2 N3 143.058 1_555 1_555 1_555
H1 C2 O2 95.219 1_555 1_555 1_555
C6 C2 H1 53.247 1_555 1_555 1_555
C6 C2 H3 116.087 1_555 1_555 1_555
C6 C2 N1 26.994 1_555 1_555 1_555
C6 C2 N3 89.833 1_555 1_555 1_555
C6 C2 O2 148.460 1_555 1_555 1_555
C4 C2 C6 62.552 1_555 1_555 1_555
C4 C2 H1 115.779 1_555 1_555 1_555
C4 C2 H3 53.539 1_555 1_555 1_555
C4 C2 N1 89.536 1_555 1_555 1_555
C4 C2 N3 27.283 1_555 1_555 1_555
C4 C2 O2 148.987 1_555 1_555 1_555
C5 C2 C4 31.537 1_555 1_555 1_555
C5 C2 C6 31.433 1_555 1_555 1_555
C5 C2 H1 84.381 1_555 1_555 1_555
C5 C2 H3 84.914 1_555 1_555 1_555
C5 C2 N1 58.230 1_555 1_555 1_555
C5 C2 N3 58.713 1_555 1_555 1_555
C5 C2 O2 175.929 1_555 1_555 1_555
N3 C4 O4 120.410 1_555 1_555 1_555
C5 C4 N3 116.404 1_555 1_555 1_555
C5 C4 O4 123.120 1_555 1_555 1_555
H3 C4 C5 142.179 1_555 1_555 1_555
H3 C4 N3 26.083 1_555 1_555 1_555
H3 C4 O4 94.395 1_555 1_555 1_555
H5b C4 H3 137.885 1_555 1_555 1_555
H5b C4 C5 29.576 1_555 1_555 1_555
H5b C4 N3 120.437 1_555 1_555 1_555
H5b C4 O4 110.045 1_555 1_555 1_555
H5a C4 H5b 50.060 1_555 1_555 1_555
H5a C4 H3 157.529 1_555 1_555 1_555
H5a C4 C5 29.576 1_555 1_555 1_555
H5a C4 N3 134.924 1_555 1_555 1_555
H5a C4 O4 101.050 1_555 1_555 1_555
C2 C4 H5a 109.281 1_555 1_555 1_555
C2 C4 H5b 98.945 1_555 1_555 1_555
C2 C4 H3 53.067 1_555 1_555 1_555
C2 C4 C5 89.614 1_555 1_555 1_555
C2 C4 N3 26.984 1_555 1_555 1_555
C2 C4 O4 147.264 1_555 1_555 1_555
C6 C4 C2 58.602 1_555 1_555 1_555
C6 C4 H5a 52.736 1_555 1_555 1_555
C6 C4 H5b 52.736 1_555 1_555 1_555
C6 C4 H3 111.666 1_555 1_555 1_555
C6 C4 C5 31.777 1_555 1_555 1_555
C6 C4 N3 85.584 1_555 1_555 1_555
C6 C4 O4 153.560 1_555 1_555 1_555
N1 C4 C6 29.227 1_555 1_555 1_555
N1 C4 C2 29.380 1_555 1_555 1_555
N1 C4 H5a 80.939 1_555 1_555 1_555
N1 C4 H5b 74.762 1_555 1_555 1_555
N1 C4 H3 82.447 1_555 1_555 1_555
N1 C4 C5 60.445 1_555 1_555 1_555
N1 C4 N3 56.364 1_555 1_555 1_555
N1 C4 O4 175.014 1_555 1_555 1_555
H3 C4 N1 96.9(5) 8_666 1_555 1_555
H3 C4 C6 100.7(6) 8_666 1_555 1_555
H3 C4 C2 90.8(4) 8_666 1_555 1_555
H3 C4 H5a 86.8(5) 8_666 1_555 1_555
H3 C4 H5b 136.6(5) 8_666 1_555 1_555
H3 C4 H3 80.3(5) 8_666 1_555 1_555
H3 C4 C5 109.4(6) 8_666 1_555 1_555
H3 C4 N3 85.0(4) 8_666 1_555 1_555
H3 C4 O4 78.7(5) 8_666 1_555 1_555
H5a C5 H5b 109.471 1_555 1_555 1_555
C6 C5 H5a 107.728 1_555 1_555 1_555
C6 C5 H5b 107.728 1_555 1_555 1_555
C4 C5 C6 116.340 1_555 1_555 1_555
C4 C5 H5a 107.728 1_555 1_555 1_555
C4 C5 H5b 107.728 1_555 1_555 1_555
O4 C5 C4 25.165 1_555 1_555 1_555
O4 C5 C6 140.705 1_555 1_555 1_555
O4 C5 H5a 89.873 1_555 1_555 1_555
O4 C5 H5b 98.385 1_555 1_555 1_555
O6 C5 O4 161.771 1_555 1_555 1_555
O6 C5 C4 140.478 1_555 1_555 1_555
O6 C5 C6 25.160 1_555 1_555 1_555
O6 C5 H5a 89.403 1_555 1_555 1_555
O6 C5 H5b 99.023 1_555 1_555 1_555
N1 C5 O6 55.300 1_555 1_555 1_555
N1 C5 O4 112.350 1_555 1_555 1_555
N1 C5 C4 87.252 1_555 1_555 1_555
N1 C5 C6 30.155 1_555 1_555 1_555
N1 C5 H5a 128.041 1_555 1_555 1_555
N1 C5 H5b 112.508 1_555 1_555 1_555
N3 C5 N1 57.119 1_555 1_555 1_555
N3 C5 O6 111.867 1_555 1_555 1_555
N3 C5 O4 55.539 1_555 1_555 1_555
N3 C5 C4 30.394 1_555 1_555 1_555
N3 C5 C6 86.865 1_555 1_555 1_555
N3 C5 H5a 127.651 1_555 1_555 1_555
N3 C5 H5b 113.159 1_555 1_555 1_555
C2 C5 N3 28.544 1_555 1_555 1_555
C2 C5 N1 28.616 1_555 1_555 1_555
C2 C5 O6 83.754 1_555 1_555 1_555
C2 C5 O4 84.013 1_555 1_555 1_555
C2 C5 C4 58.849 1_555 1_555 1_555
C2 C5 C6 58.607 1_555 1_555 1_555
C2 C5 H5a 135.443 1_555 1_555 1_555
C2 C5 H5b 115.086 1_555 1_555 1_555
N1 C6 O6 119.906 1_555 1_555 1_555
C5 C6 N1 116.658 1_555 1_555 1_555
C5 C6 O6 123.386 1_555 1_555 1_555
H1 C6 C5 142.366 1_555 1_555 1_555
H1 C6 N1 26.290 1_555 1_555 1_555
H1 C6 O6 93.811 1_555 1_555 1_555
H5a C6 H1 159.262 1_555 1_555 1_555
H5a C6 C5 29.636 1_555 1_555 1_555
H5a C6 N1 135.720 1_555 1_555 1_555
H5a C6 O6 100.757 1_555 1_555 1_555
H5b C6 H5a 50.159 1_555 1_555 1_555
H5b C6 H1 136.543 1_555 1_555 1_555
H5b C6 C5 29.636 1_555 1_555 1_555
H5b C6 N1 120.024 1_555 1_555 1_555
H5b C6 O6 110.928 1_555 1_555 1_555
C2 C6 H5b 99.252 1_555 1_555 1_555
C2 C6 H5a 109.651 1_555 1_555 1_555
C2 C6 H1 53.350 1_555 1_555 1_555
C2 C6 C5 89.960 1_555 1_555 1_555
C2 C6 N1 27.060 1_555 1_555 1_555
C2 C6 O6 146.601 1_555 1_555 1_555
C4 C6 C2 58.846 1_555 1_555 1_555
C4 C6 H5b 52.876 1_555 1_555 1_555
C4 C6 H5a 52.877 1_555 1_555 1_555
C4 C6 H1 112.177 1_555 1_555 1_555
C4 C6 C5 31.884 1_555 1_555 1_555
C4 C6 N1 85.896 1_555 1_555 1_555
C4 C6 O6 153.546 1_555 1_555 1_555
N3 C6 C4 29.540 1_555 1_555 1_555
N3 C6 C2 29.306 1_555 1_555 1_555
N3 C6 H5b 75.463 1_555 1_555 1_555
N3 C6 H5a 81.249 1_555 1_555 1_555
N3 C6 H1 82.650 1_555 1_555 1_555
N3 C6 C5 60.940 1_555 1_555 1_555
N3 C6 N1 56.362 1_555 1_555 1_555
N3 C6 O6 173.111 1_555 1_555 1_555
C6 N1 H1 117.027 1_555 1_555 1_555
C2 N1 C6 125.946 1_555 1_555 1_555
C2 N1 H1 117.027 1_555 1_555 1_555
O6 N1 C2 153.586 1_555 1_555 1_555
O6 N1 C6 28.077 1_555 1_555 1_555
O6 N1 H1 89.162 1_555 1_555 1_555
O2 N1 O6 175.885 1_555 1_555 1_555
O2 N1 C2 27.415 1_555 1_555 1_555
O2 N1 C6 153.356 1_555 1_555 1_555
O2 N1 H1 89.615 1_555 1_555 1_555
N3 N1 O2 58.956 1_555 1_555 1_555
N3 N1 O6 122.264 1_555 1_555 1_555
N3 N1 C2 31.543 1_555 1_555 1_555
N3 N1 C6 94.412 1_555 1_555 1_555
N3 N1 H1 148.552 1_555 1_555 1_555
C5 N1 N3 61.694 1_555 1_555 1_555
C5 N1 O2 120.463 1_555 1_555 1_555
C5 N1 O6 61.248 1_555 1_555 1_555
C5 N1 C2 93.154 1_555 1_555 1_555
C5 N1 C6 33.187 1_555 1_555 1_555
C5 N1 H1 149.351 1_555 1_555 1_555
C4 N1 C5 32.302 1_555 1_555 1_555
C4 N1 N3 29.541 1_555 1_555 1_555
C4 N1 O2 88.496 1_555 1_555 1_555
C4 N1 O6 92.813 1_555 1_555 1_555
C4 N1 C2 61.084 1_555 1_555 1_555
C4 N1 C6 64.878 1_555 1_555 1_555
C4 N1 H1 177.692 1_555 1_555 1_555
H5b N1 C4 42.099 1_555 1_555 1_555
H5b N1 C5 19.428 1_555 1_555 1_555
H5b N1 N3 67.841 1_555 1_555 1_555
H5b N1 O2 121.504 1_555 1_555 1_555
H5b N1 O6 61.505 1_555 1_555 1_555
H5b N1 C2 96.770 1_555 1_555 1_555
H5b N1 C6 36.905 1_555 1_555 1_555
H5b N1 H1 138.602 1_555 1_555 1_555
C2 N3 H3 117.134 1_555 1_555 1_555
C4 N3 C2 125.733 1_555 1_555 1_555
C4 N3 H3 117.133 1_555 1_555 1_555
O4 N3 C4 27.618 1_555 1_555 1_555
O4 N3 C2 153.201 1_555 1_555 1_555
O4 N3 H3 89.589 1_555 1_555 1_555
O2 N3 O4 178.118 1_555 1_555 1_555
O2 N3 C4 153.077 1_555 1_555 1_555
O2 N3 C2 27.347 1_555 1_555 1_555
O2 N3 H3 89.788 1_555 1_555 1_555
N1 N3 O2 58.984 1_555 1_555 1_555
N1 N3 O4 121.618 1_555 1_555 1_555
N1 N3 C4 94.095 1_555 1_555 1_555
N1 N3 C2 31.638 1_555 1_555 1_555
N1 N3 H3 148.771 1_555 1_555 1_555
C5 N3 N1 61.188 1_555 1_555 1_555
C5 N3 O2 119.986 1_555 1_555 1_555
C5 N3 O4 60.799 1_555 1_555 1_555
C5 N3 C4 33.202 1_555 1_555 1_555
C5 N3 C2 92.743 1_555 1_555 1_555
C5 N3 H3 149.869 1_555 1_555 1_555
C6 N3 C5 32.195 1_555 1_555 1_555
C6 N3 N1 29.226 1_555 1_555 1_555
C6 N3 O2 88.208 1_555 1_555 1_555
C6 N3 O4 92.397 1_555 1_555 1_555
C6 N3 C4 64.876 1_555 1_555 1_555
C6 N3 C2 60.860 1_555 1_555 1_555
C6 N3 H3 177.922 1_555 1_555 1_555
H5b N3 C6 41.826 1_555 1_555 1_555
H5b N3 C5 19.198 1_555 1_555 1_555
H5b N3 N1 66.923 1_555 1_555 1_555
H5b N3 O2 120.699 1_555 1_555 1_555
H5b N3 O4 60.673 1_555 1_555 1_555
H5b N3 C4 36.519 1_555 1_555 1_555
H5b N3 C2 95.963 1_555 1_555 1_555
H5b N3 H3 140.102 1_555 1_555 1_555
N3 O2 C2 30.946 1_555 1_555 1_555
N1 O2 N3 62.060 1_555 1_555 1_555
N1 O2 C2 31.117 1_555 1_555 1_555
H5a O2 N1 178.0(6) 3_565 1_555 1_555
H5a O2 N3 116.0(5) 3_565 1_555 1_555
H5a O2 C2 146.9(5) 3_565 1_555 1_555
Na1 O2 H5a 77.5(2) 3_665 1_555 3_565
Na1 O2 N1 104.4(5) 3_665 1_555 1_555
Na1 O2 N3 152.1(5) 3_665 1_555 1_555
Na1 O2 C2 131.3(5) 3_665 1_555 1_555
H1 O2 Na1 82.7(5) 1_555 1_555 3_665
H1 O2 H5a 157.8(5) 1_555 1_555 3_565
H1 O2 N1 24.207 1_555 1_555 1_555
H1 O2 N3 86.264 1_555 1_555 1_555
H1 O2 C2 55.323 1_555 1_555 1_555
H3 O2 H1 110.448 1_555 1_555 1_555
H3 O2 Na1 152.0(6) 1_555 1_555 3_665
H3 O2 H5a 91.8(5) 1_555 1_555 3_565
H3 O2 N1 86.245 1_555 1_555 1_555
H3 O2 N3 24.185 1_555 1_555 1_555
H3 O2 C2 55.130 1_555 1_555 1_555
H5b O2 H3 97.3(6) 8_656 1_555 1_555
H5b O2 H1 117.4(7) 8_656 1_555 1_555
H5b O2 Na1 98.0(5) 8_656 1_555 3_665
H5b O2 H5a 56.6(4) 8_656 1_555 3_565
H5b O2 N1 123.5(6) 8_656 1_555 1_555
H5b O2 N3 109.8(5) 8_656 1_555 1_555
H5b O2 C2 121.5(4) 8_656 1_555 1_555
N3 O4 C4 31.972 1_555 1_555 1_555
C5 O4 N3 63.662 1_555 1_555 1_555
C5 O4 C4 31.716 1_555 1_555 1_555
Na2 O4 C5 118.1(5) 5_555 1_555 1_555
Na2 O4 N3 147.3(6) 5_555 1_555 1_555
Na2 O4 C4 141.3(6) 5_555 1_555 1_555
H3 O4 Na2 134.4(5) 1_555 1_555 5_555
H3 O4 C5 87.888 1_555 1_555 1_555
H3 O4 N3 24.336 1_555 1_555 1_555
H3 O4 C4 56.271 1_555 1_555 1_555
H5a O4 H3 106.644 1_555 1_555 1_555
H5a O4 Na2 111.0(4) 1_555 1_555 5_555
H5a O4 C5 24.576 1_555 1_555 1_555
H5a O4 N3 82.717 1_555 1_555 1_555
H5a O4 C4 51.974 1_555 1_555 1_555
H5b O4 H5a 38.490 1_555 1_555 1_555
H5b O4 H3 95.704 1_555 1_555 1_555
H5b O4 Na2 97.9(5) 1_555 1_555 5_555
H5b O4 C5 22.965 1_555 1_555 1_555
H5b O4 N3 74.021 1_555 1_555 1_555
H5b O4 C4 45.642 1_555 1_555 1_555
H3 O4 H5b 111.7(5) 8_666 1_555 1_555
H3 O4 H5a 78.9(5) 8_666 1_555 1_555
H3 O4 H3 75.0(5) 8_666 1_555 1_555
H3 O4 Na2 136.4(8) 8_666 1_555 5_555
H3 O4 C5 88.9(5) 8_666 1_555 1_555
H3 O4 N3 74.0(5) 8_666 1_555 1_555
H3 O4 C4 79.1(4) 8_666 1_555 1_555
N1 O6 C6 32.017 1_555 1_555 1_555
Na2 O6 N1 136.5(6) 1_655 1_555 1_555
Na2 O6 C6 144.7(7) 1_655 1_555 1_555
C5 O6 Na2 130.5(5) 1_555 1_555 1_655
C5 O6 N1 63.452 1_555 1_555 1_555
C5 O6 C6 31.455 1_555 1_555 1_555
H1 O6 C5 87.761 1_555 1_555 1_555
H1 O6 Na2 118.4(5) 1_555 1_555 1_655
H1 O6 N1 24.534 1_555 1_555 1_555
H1 O6 C6 56.445 1_555 1_555 1_555
Na1 O6 H1 133.4(4) 1_655 1_555 1_555
Na1 O6 C5 96.3(4) 1_655 1_555 1_555
Na1 O6 Na2 93.7(5) 1_655 1_555 1_655
Na1 O6 N1 128.3(5) 1_655 1_555 1_555
Na1 O6 C6 114.5(5) 1_655 1_555 1_555
H5a O6 Na1 72.0(4) 1_555 1_555 1_655
H5a O6 H1 107.184 1_555 1_555 1_555
H5a O6 C5 24.627 1_555 1_555 1_555
H5a O6 Na2 126.6(4) 1_555 1_555 1_655
H5a O6 N1 82.867 1_555 1_555 1_555
H5a O6 C6 52.056 1_555 1_555 1_555
H5b O6 H5a 38.398 1_555 1_555 1_555
H5b O6 Na1 106.7(3) 1_555 1_555 1_655
H5b O6 H1 94.702 1_555 1_555 1_555
H5b O6 C5 22.807 1_555 1_555 1_555
H5b O6 Na2 108.6(5) 1_555 1_555 1_655
H5b O6 N1 73.343 1_555 1_555 1_555
H5b O6 C6 44.923 1_555 1_555 1_555
H5b H5a C5 35.264 1_555 1_555 1_555
C6 H5a H5b 64.920 1_555 1_555 1_555
C6 H5a C5 42.636 1_555 1_555 1_555
C4 H5a C6 74.388 1_555 1_555 1_555
C4 H5a H5b 64.970 1_555 1_555 1_555
C4 H5a C5 42.696 1_555 1_555 1_555
H5b H5a C4 108.4(5) 6_655 1_555 1_555
H5b H5a C6 154.5(3) 6_655 1_555 1_555
H5b H5a H5b 139.9(4) 6_655 1_555 1_555
H5b H5a C5 150.3(5) 6_655 1_555 1_555
O2 H5a H5b 65.5(5) 3_564 1_555 6_655
O2 H5a C4 167.9(5) 3_564 1_555 1_555
O2 H5a C6 115.9(5) 3_564 1_555 1_555
O2 H5a H5b 112.3(4) 3_564 1_555 1_555
O2 H5a C5 141.0(4) 3_564 1_555 1_555
O6 H5a O2 88.8(5) 1_555 1_555 3_564
O6 H5a H5b 141.0(5) 1_555 1_555 6_655
O6 H5a C4 101.552 1_555 1_555 1_555
O6 H5a C6 27.186 1_555 1_555 1_555
O6 H5a H5b 75.718 1_555 1_555 1_555
O6 H5a C5 65.971 1_555 1_555 1_555
O4 H5a O6 128.407 1_555 1_555 1_555
O4 H5a O2 141.9(5) 1_555 1_555 3_564
O4 H5a H5b 84.8(5) 1_555 1_555 6_655
O4 H5a C4 26.976 1_555 1_555 1_555
O4 H5a C6 101.306 1_555 1_555 1_555
O4 H5a H5b 75.105 1_555 1_555 1_555
O4 H5a C5 65.551 1_555 1_555 1_555
Br1 H5a O4 96.8(4) 1_555 1_555 1_555
Br1 H5a O6 86.5(4) 1_555 1_555 1_555
Br1 H5a O2 93.3(4) 1_555 1_555 3_564
Br1 H5a H5b 67.4(2) 1_555 1_555 6_655
Br1 H5a C4 93.7(4) 1_555 1_555 1_555
Br1 H5a C6 87.2(3) 1_555 1_555 1_555
Br1 H5a H5b 148.0(2) 1_555 1_555 1_555
Br1 H5a C5 113.1(2) 1_555 1_555 1_555
Na1 H5a Br1 59.0(3) 1_655 1_555 1_555
Na1 H5a O4 155.6(4) 1_655 1_555 1_555
Na1 H5a O6 53.0(4) 1_655 1_555 1_555
Na1 H5a O2 51.5(4) 1_655 1_555 3_564
Na1 H5a H5b 88.1(5) 1_655 1_555 6_655
Na1 H5a C4 140.4(3) 1_655 1_555 1_555
Na1 H5a C6 76.1(4) 1_655 1_555 1_555
Na1 H5a H5b 123.1(5) 1_655 1_555 1_555
Na1 H5a C5 118.3(4) 1_655 1_555 1_555
H5a H5b C5 35.264 1_555 1_555 1_555
C6 H5b H5a 64.920 1_555 1_555 1_555
C6 H5b C5 42.636 1_555 1_555 1_555
C4 H5b C6 74.388 1_555 1_555 1_555
C4 H5b H5a 64.970 1_555 1_555 1_555
C4 H5b C5 42.696 1_555 1_555 1_555
H5a H5b C4 150.3(5) 6_645 1_555 1_555
H5a H5b C6 119.2(5) 6_645 1_555 1_555
H5a H5b H5a 143.9(4) 6_645 1_555 1_555
H5a H5b C5 161.3(5) 6_645 1_555 1_555
O2 H5b H5a 57.9(4) 8_656 1_555 6_645
O2 H5b C4 93.3(6) 8_656 1_555 1_555
O2 H5b C6 108.4(5) 8_656 1_555 1_555
O2 H5b H5a 158.1(6) 8_656 1_555 1_555
O2 H5b C5 125.5(5) 8_656 1_555 1_555
O4 H5b O2 95.0(7) 1_555 1_555 8_656
O4 H5b H5a 139.4(6) 1_555 1_555 6_645
O4 H5b C4 24.313 1_555 1_555 1_555
O4 H5b C6 96.867 1_555 1_555 1_555
O4 H5b H5a 66.405 1_555 1_555 1_555
O4 H5b C5 58.650 1_555 1_555 1_555
O6 H5b O4 116.611 1_555 1_555 1_555
O6 H5b O2 117.2(6) 1_555 1_555 8_656
O6 H5b H5a 103.3(5) 1_555 1_555 6_645
O6 H5b C4 96.548 1_555 1_555 1_555
O6 H5b C6 24.149 1_555 1_555 1_555
O6 H5b H5a 65.884 1_555 1_555 1_555
O6 H5b C5 58.169 1_555 1_555 1_555
Br1 H5b O6 141.2(3) 6_645 1_555 1_555
Br1 H5b O4 87.7(4) 6_645 1_555 1_555
Br1 H5b O2 87.8(4) 6_645 1_555 8_656
Br1 H5b H5a 63.7(3) 6_645 1_555 6_645
Br1 H5b C4 111.9(4) 6_645 1_555 1_555
Br1 H5b C6 162.6(3) 6_645 1_555 1_555
Br1 H5b H5a 102.2(3) 6_645 1_555 1_555
Br1 H5b C5 131.6(3) 6_645 1_555 1_555
N1 H5b Br1 173.6(3) 1_555 1_555 6_645
N1 H5b O6 45.152 1_555 1_555 1_555
N1 H5b O4 87.446 1_555 1_555 1_555
N1 H5b O2 88.4(5) 1_555 1_555 8_656
N1 H5b H5a 118.2(4) 1_555 1_555 6_645
N1 H5b C4 63.139 1_555 1_555 1_555
N1 H5b C6 23.072 1_555 1_555 1_555
N1 H5b H5a 79.695 1_555 1_555 1_555
N1 H5b C5 48.064 1_555 1_555 1_555
N3 H5b N1 45.236 1_555 1_555 1_555
N3 H5b Br1 128.8(4) 1_555 1_555 6_645
N3 H5b O6 86.837 1_555 1_555 1_555
N3 H5b O4 45.306 1_555 1_555 1_555
N3 H5b O2 79.3(5) 1_555 1_555 8_656
N3 H5b H5a 136.1(4) 1_555 1_555 6_645
N3 H5b C4 23.043 1_555 1_555 1_555
N3 H5b C6 62.711 1_555 1_555 1_555
N3 H5b H5a 79.342 1_555 1_555 1_555
N3 H5b C5 47.643 1_555 1_555 1_555
C6 H1 N1 36.683 1_555 1_555 1_555
C2 H1 C6 73.403 1_555 1_555 1_555
C2 H1 N1 36.721 1_555 1_555 1_555
Br1 H1 C2 131.9(5) 4_766 1_555 1_555
Br1 H1 C6 154.7(5) 4_766 1_555 1_555
Br1 H1 N1 168.6(5) 4_766 1_555 1_555
O6 H1 Br1 125.1(5) 1_555 1_555 4_766
O6 H1 C2 102.961 1_555 1_555 1_555
O6 H1 C6 29.744 1_555 1_555 1_555
O6 H1 N1 66.304 1_555 1_555 1_555
O2 H1 O6 132.329 1_555 1_555 1_555
O2 H1 Br1 102.4(5) 1_555 1_555 4_766
O2 H1 C2 29.458 1_555 1_555 1_555
O2 H1 C6 102.860 1_555 1_555 1_555
O2 H1 N1 66.178 1_555 1_555 1_555
C2 H3 N3 36.611 1_555 1_555 1_555
C4 H3 C2 73.395 1_555 1_555 1_555
C4 H3 N3 36.784 1_555 1_555 1_555
Br1 H3 C4 137.8(5) 8_666 1_555 1_555
Br1 H3 C2 148.5(5) 8_666 1_555 1_555
Br1 H3 N3 173.3(6) 8_666 1_555 1_555
O4 H3 Br1 108.7(5) 1_555 1_555 8_666
O4 H3 C4 29.334 1_555 1_555 1_555
O4 H3 C2 102.664 1_555 1_555 1_555
O4 H3 N3 66.075 1_555 1_555 1_555
O2 H3 O4 132.071 1_555 1_555 1_555
O2 H3 Br1 119.2(5) 1_555 1_555 8_666
O2 H3 C4 102.811 1_555 1_555 1_555
O2 H3 C2 29.417 1_555 1_555 1_555
O2 H3 N3 66.027 1_555 1_555 1_555
O4 H3 O2 74.1(4) 8_666 1_555 1_555
O4 H3 O4 105.0(5) 8_666 1_555 1_555
O4 H3 Br1 94.6(5) 8_666 1_555 8_666
O4 H3 C4 101.4(5) 8_666 1_555 1_555
O4 H3 C2 80.0(5) 8_666 1_555 1_555
O4 H3 N3 90.8(5) 8_666 1_555 1_555
C4 H3 O4 22.2(2) 8_666 1_555 8_666
C4 H3 O2 96.2(5) 8_666 1_555 1_555
C4 H3 O4 92.5(4) 8_666 1_555 1_555
C4 H3 Br1 81.3(4) 8_666 1_555 8_666
C4 H3 C4 99.7(5) 8_666 1_555 1_555
C4 H3 C2 100.7(6) 8_666 1_555 1_555
C4 H3 N3 102.7(6) 8_666 1_555 1_555
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
Br1 H3 2.364(11) 1_555 8_666
Br1 H1 2.401(8) 1_555 4_766
Br1 H5a 2.833(8) 1_555 1_555
Br1 Na1 2.895(9) 1_555 1_655
Br1 H5b 2.918(8) 1_555 6_655
Br1 Na2 3.056(10) 1_555 1_665
Na1 O2 2.431(12) 1_555 4_666
Na1 O2 2.431(12) 1_555 3_464
Na1 O6 2.549(18) 1_555 1_455
Na1 O6 2.549(18) 1_555 2_655
Na1 Br1 2.895(9) 1_555 2_655
Na1 Br1 2.895(9) 1_555 1_455
Na1 H5a 3.034(10) 1_555 2_655
Na1 H5a 3.034(10) 1_555 1_455
Na2 O6 2.368(15) 1_555 2_655
Na2 O6 2.368(15) 1_555 1_455
Na2 O4 2.398(11) 1_555 6_545
Na2 O4 2.398(11) 1_555 5_445
Na2 Br1 3.056(10) 1_555 1_445
Na2 Br1 3.056(10) 1_555 2_645
C2 O2 1.22242 1_555 1_555
C2 N3 1.36834 1_555 1_555
C2 N1 1.37204 1_555 1_555
C2 H3 2.04192 1_555 1_555
C2 H1 2.04411 1_555 1_555
C2 C6 2.44168 1_555 1_555
C2 C4 2.44799 1_555 1_555
C2 C5 2.86039 1_555 1_555
C4 O4 1.21021 1_555 1_555
C4 N3 1.38236 1_555 1_555
C4 C5 1.49617 1_555 1_555
C4 H3 2.05449 1_555 1_555
C4 H5b 2.10160 1_555 1_555
C4 H5a 2.10161 1_555 1_555
C4 C2 2.44799 1_555 1_555
C4 C6 2.53853 1_555 1_555
C4 N1 2.79657 1_555 1_555
C4 H3 3.14(3) 1_555 8_666
C5 H5b 1.08901 1_555 1_555
C5 H5a 1.08901 1_555 1_555
C5 C6 1.49168 1_555 1_555
C5 C4 1.49617 1_555 1_555
C5 O4 2.38366 1_555 1_555
C5 O6 2.38688 1_555 1_555
C5 N1 2.43549 1_555 1_555
C5 N3 2.44723 1_555 1_555
C5 C2 2.86039 1_555 1_555
C6 O6 1.21531 1_555 1_555
C6 N1 1.36898 1_555 1_555
C6 C5 1.49168 1_555 1_555
C6 H1 2.04136 1_555 1_555
C6 H5a 2.09770 1_555 1_555
C6 H5b 2.09770 1_555 1_555
C6 C2 2.44168 1_555 1_555
C6 C4 2.53853 1_555 1_555
C6 N3 2.79548 1_555 1_555
N1 H1 1.01500 1_555 1_555
N1 C6 1.36898 1_555 1_555
N1 C2 1.37204 1_555 1_555
N1 O6 2.23832 1_555 1_555
N1 O2 2.26449 1_555 1_555
N1 N3 2.33430 1_555 1_555
N1 C5 2.43549 1_555 1_555
N1 C4 2.79657 1_555 1_555
N1 H5b 3.02460 1_555 1_555
N3 H3 1.01500 1_555 1_555
N3 C2 1.36834 1_555 1_555
N3 C4 1.38236 1_555 1_555
N3 O4 2.25148 1_555 1_555
N3 O2 2.26382 1_555 1_555
N3 N1 2.33430 1_555 1_555
N3 C5 2.44723 1_555 1_555
N3 C6 2.79548 1_555 1_555
N3 H5b 3.04486 1_555 1_555
O2 C2 1.22242 1_555 1_555
O2 N3 2.26382 1_555 1_555
O2 N1 2.26449 1_555 1_555
O2 H5a 2.417(10) 1_555 3_565
O2 Na1 2.431(12) 1_555 3_665
O2 H1 2.47533 1_555 1_555
O2 H3 2.47752 1_555 1_555
O2 H5b 2.594(17) 1_555 8_656
O4 C4 1.21021 1_555 1_555
O4 N3 2.25148 1_555 1_555
O4 C5 2.38366 1_555 1_555
O4 Na2 2.398(11) 1_555 5_555
O4 H3 2.46306 1_555 1_555
O4 H5a 2.61845 1_555 1_555
O4 H5b 2.76131 1_555 1_555
O4 H3 3.14(3) 1_555 8_666
O6 C6 1.21531 1_555 1_555
O6 N1 2.23832 1_555 1_555
O6 Na2 2.368(15) 1_555 1_655
O6 C5 2.38688 1_555 1_555
O6 H1 2.44415 1_555 1_555
O6 Na1 2.549(18) 1_555 1_655
O6 H5a 2.61323 1_555 1_555
O6 H5b 2.77462 1_555 1_555
H5a C5 1.08901 1_555 1_555
H5a H5b 1.77834 1_555 1_555
H5a C6 2.09770 1_555 1_555
H5a C4 2.10161 1_555 1_555
H5a H5b 2.381(8) 1_555 6_655
H5a O2 2.417(10) 1_555 3_564
H5a O6 2.61323 1_555 1_555
H5a O4 2.61845 1_555 1_555
H5a Br1 2.833(8) 1_555 1_555
H5a Na1 3.034(10) 1_555 1_655
H5b C5 1.08901 1_555 1_555
H5b H5a 1.77834 1_555 1_555
H5b C6 2.09770 1_555 1_555
H5b C4 2.10160 1_555 1_555
H5b H5a 2.381(8) 1_555 6_645
H5b O2 2.594(17) 1_555 8_656
H5b O4 2.76131 1_555 1_555
H5b O6 2.77462 1_555 1_555
H5b Br1 2.918(8) 1_555 6_645
H5b N1 3.02460 1_555 1_555
H5b N3 3.04486 1_555 1_555
H1 N1 1.01500 1_555 1_555
H1 C6 2.04136 1_555 1_555
H1 C2 2.04411 1_555 1_555
H1 Br1 2.401(8) 1_555 4_766
H1 O6 2.44415 1_555 1_555
H1 O2 2.47533 1_555 1_555
H3 N3 1.01500 1_555 1_555
H3 C2 2.04192 1_555 1_555
H3 C4 2.05449 1_555 1_555
H3 Br1 2.364(11) 1_555 8_666
H3 O4 2.46306 1_555 1_555
H3 O2 2.47752 1_555 1_555
H3 O4 3.14(3) 1_555 8_666
H3 C4 3.14(3) 1_555 8_666
loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 7.00110 6837.84412 6740.40967 0.00015
2 7.02710 6822.58586 6642.25000 0.00015
3 7.05310 6807.53998 6707.61035 0.00015
4 7.07910 6792.70255 6806.25000 0.00015
5 7.10510 6778.06970 6642.25000 0.00015
6 7.13110 6763.63762 6674.88965 0.00015
7 7.15710 6749.40256 6724.00000 0.00015
8 7.18310 6735.36083 6806.25000 0.00015
9 7.20910 6721.50877 6773.29053 0.00015
10 7.23510 6707.84282 6724.00000 0.00015
11 7.26110 6694.35944 6691.24072 0.00015
12 7.28710 6681.05515 6691.24072 0.00015
13 7.31310 6667.92655 6789.76025 0.00015
14 7.33910 6654.97028 6724.00000 0.00015
15 7.36510 6642.18303 6658.55957 0.00015
16 7.39110 6629.56160 6691.24072 0.00015
17 7.41710 6617.10284 6512.48975 0.00015
18 7.44310 6604.80374 6528.64063 0.00015
19 7.46910 6592.66127 6642.25000 0.00015
20 7.49510 6580.67210 6642.25000 0.00015
21 7.52110 6568.83260 6625.96045 0.00015
22 7.54710 6557.13924 6593.43945 0.00015
23 7.57310 6545.58936 6593.43945 0.00015
24 7.59910 6534.18070 6561.00000 0.00015
25 7.62510 6522.91045 6642.25000 0.00015
26 7.65110 6511.77583 6658.55957 0.00015
27 7.67710 6500.77410 6400.00000 0.00016
28 7.70310 6489.90256 6512.48975 0.00015
29 7.72910 6479.15858 6416.00977 0.00016
30 7.75510 6468.53956 6448.09033 0.00016
31 7.78110 6458.04294 6512.48975 0.00015
32 7.80710 6447.66623 6544.81006 0.00015
33 7.83310 6437.40700 6416.00977 0.00016
34 7.85910 6427.26290 6448.09033 0.00016
35 7.88510 6417.23168 6400.00000 0.00016
36 7.91110 6407.31107 6352.08936 0.00016
37 7.93710 6397.49850 6480.25000 0.00015
38 7.96310 6387.79111 6384.01025 0.00016
39 7.98910 6378.18610 6336.15967 0.00016
40 8.01510 6368.68155 6320.25000 0.00016
41 8.04110 6359.27588 6480.25000 0.00015
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1779 53.22910 8947.26752 8854.80957 0.00011
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1800 53.77510 10240.19872 12409.95996 0.00008
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1900 56.37510 5900.82584 6272.63965 0.00016
1901 56.40110 5993.41539 6642.25000 0.00015
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1914 56.73910 10244.28416 9101.16016 0.00011
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1916 56.79110 8074.00556 6938.89063 0.00014
1917 56.81710 7834.21399 6544.81006 0.00015
1918 56.84310 8119.15564 6839.28955 0.00015
1919 56.86910 8190.81879 7259.03955 0.00014
1920 56.89510 7612.46776 7106.49072 0.00014
1921 56.92110 6648.05415 6099.60986 0.00016
1922 56.94710 5844.21811 5314.41016 0.00019
1923 56.97310 5468.74238 5026.81006 0.00020
1924 56.99910 5425.40159 5314.41016 0.00019
1925 57.02510 5440.91690 5640.00977 0.00018
1926 57.05110 5285.11022 5836.96045 0.00017
1927 57.07710 4937.79174 5299.84033 0.00019
1928 57.10310 4567.00820 4610.41016 0.00022
1929 57.12910 4335.38658 4238.00977 0.00024
1930 57.15510 4269.72304 4147.36035 0.00024
1931 57.18110 4300.70681 4329.64063 0.00023
1932 57.20710 4353.81604 4303.35986 0.00023
1933 57.23310 4422.86438 4290.25000 0.00023
1934 57.25910 4604.66172 4160.25000 0.00024
1935 57.28510 5056.48531 4624.00000 0.00022
1936 57.31110 5866.28679 5097.96045 0.00020
1937 57.33710 6855.84748 5836.96045 0.00017
1938 57.36310 7505.80484 6352.08936 0.00016
1939 57.38910 7341.71364 6352.08936 0.00016
1940 57.41510 6535.74609 5730.48975 0.00017
1941 57.44110 5770.23548 5097.96045 0.00020
1942 57.46710 5458.44464 4886.01025 0.00020
1943 57.49310 5512.19014 4816.36035 0.00021
1944 57.51910 5599.47265 4956.16016 0.00020
1945 57.54510 5463.63718 4956.16016 0.00020
1946 57.57110 5149.34997 4802.49023 0.00021
1947 57.59710 4974.05504 4816.36035 0.00021
1948 57.62310 5299.73258 5476.00000 0.00018
1949 57.64910 6302.88665 6988.95996 0.00014
1950 57.67510 7643.11680 8611.84082 0.00012
1951 57.70110 8389.80706 9467.29102 0.00011
1952 57.72710 7893.67064 9044.00977 0.00011
1953 57.75310 6663.30069 7586.40967 0.00013
1954 57.77910 5732.21442 6304.36035 0.00016
1955 57.80510 5545.05443 5990.76025 0.00017
1956 57.83110 5838.69147 6400.00000 0.00016
1957 57.85710 6070.38146 6544.81006 0.00015
1958 57.88310 5870.40207 6288.49072 0.00016
1959 57.90910 5321.73879 5490.80957 0.00018
1960 57.93510 4795.09015 4624.00000 0.00022
1961 57.96110 4558.24009 4212.01025 0.00024
1962 57.98710 4607.38356 4083.21021 0.00024
1963 58.01310 4744.43598 4006.88989 0.00025
1964 58.03910 4744.80944 3881.28979 0.00026
1965 58.06510 4555.46388 3844.00000 0.00026
1966 58.09110 4323.82796 3733.20972 0.00027
1967 58.11710 4195.07711 3696.63989 0.00027
1968 58.14310 4196.49097 3721.00000 0.00027
1969 58.16910 4274.15817 3819.23999 0.00026
1970 58.19510 4367.14766 3931.29004 0.00025
1971 58.22110 4454.62911 3943.83984 0.00025
1972 58.24710 4530.03466 4019.56030 0.00025
1973 58.27310 4545.75646 4186.08984 0.00024
1974 58.29910 4459.27216 4147.36035 0.00024
1975 58.32510 4316.33427 3969.00000 0.00025
1976 58.35110 4221.12449 3844.00000 0.00026
1977 58.37710 4243.47525 3819.23999 0.00026
1978 58.40310 4359.11142 3956.41016 0.00025
1979 58.42910 4468.85466 4096.00000 0.00024
1980 58.45510 4493.26897 4070.43994 0.00025
1981 58.48110 4452.06216 4032.25000 0.00025
1982 58.50710 4425.49923 4083.21021 0.00024
1983 58.53310 4454.50251 4251.03955 0.00024
1984 58.55910 4502.23888 4369.20996 0.00023
1985 58.58510 4501.94787 4290.25000 0.00023
1986 58.61110 4424.83082 4212.01025 0.00024
1987 58.63710 4300.56759 4032.25000 0.00025
1988 58.66310 4184.18364 3893.76025 0.00026
1989 58.68910 4106.72357 3906.25000 0.00026
1990 58.71510 4058.59692 3844.00000 0.00026
1991 58.74110 4012.71148 3757.68994 0.00027
1992 58.76710 3953.38525 3733.20972 0.00027
1993 58.79310 3884.49251 3696.63989 0.00027
1994 58.81910 3820.11634 3600.00000 0.00028
1995 58.84510 3772.55809 3600.00000 0.00028
1996 58.87110 3747.99019 3624.04004 0.00028
1997 58.89710 3751.48856 3636.08984 0.00028
1998 58.92310 3796.86291 3696.63989 0.00027
1999 58.94910 3910.94287 3893.76025 0.00026
2000 58.97510 4107.14463 4019.56030 0.00025
2001 59.00110 4322.48789 4225.00000 0.00024
2002 59.02710 4416.56827 4448.88965 0.00022
2003 59.05310 4320.03246 4422.25000 0.00023
2004 59.07910 4137.65552 4121.63965 0.00024
2005 59.10510 4020.32001 4032.25000 0.00025
2006 59.13110 4019.32144 3956.41016 0.00025
2007 59.15710 4093.95536 4057.69019 0.00025
2008 59.18310 4177.43239 4096.00000 0.00024
2009 59.20910 4241.80262 4147.36035 0.00024
2010 59.23510 4326.47618 4199.04053 0.00024
2011 59.26110 4479.74551 4542.76025 0.00022
2012 59.28710 4665.20198 4719.68945 0.00021
2013 59.31310 4761.57709 4998.48975 0.00020
2014 59.33910 4688.36282 4844.15967 0.00021
2015 59.36510 4511.08501 4719.68945 0.00021
2016 59.39110 4370.41638 4342.81006 0.00023
2017 59.41710 4339.32692 4277.16016 0.00023
2018 59.44310 4393.84820 4515.83936 0.00022
2019 59.46910 4467.55507 4529.29053 0.00022
2020 59.49510 4519.14142 4448.88965 0.00022
2021 59.52110 4583.17095 4448.88965 0.00022
2022 59.54710 4780.00028 4462.24023 0.00022
2023 59.57310 5313.21955 4774.80957 0.00021
2024 59.59910 6506.47160 5476.00000 0.00018
2025 59.62510 8788.08225 7039.21045 0.00014
2026 59.65110 12354.02308 9920.16016 0.00010
2027 59.67710 16442.01268 13595.55957 0.00007
2028 59.70310 19062.07348 16770.25000 0.00006
2029 59.72910 18461.27460 17161.00000 0.00006
2030 59.75510 15299.08044 15301.68945 0.00007
2031 59.78110 12144.35378 12188.16016 0.00008
2032 59.80710 10692.91008 10221.20996 0.00010
2033 59.83310 10812.81222 9860.49023 0.00010
2034 59.85910 11324.73684 10588.41016 0.00009
2035 59.88510 11055.09668 10857.63965 0.00009
2036 59.91110 9699.47083 9801.00000 0.00010
2037 59.93710 7906.95844 8100.00000 0.00012
2038 59.96310 6458.84181 6544.81006 0.00015
2039 59.98910 5671.39625 5476.00000 0.00018
2040 60.01510 5515.67285 4956.16016 0.00020
2041 60.04110 5837.28798 4984.35986 0.00020
2042 60.06710 6323.83997 5372.89063 0.00019
2043 60.09310 6565.03249 5760.81006 0.00017
2044 60.11910 6457.92439 6052.84033 0.00017
2045 60.14510 6284.62399 6084.00000 0.00016
2046 60.17110 6256.46280 6272.63965 0.00016
2047 60.19710 6335.65055 6352.08936 0.00016
2048 60.22310 6364.68034 6528.64063 0.00015
2049 60.24910 6201.83144 6336.15967 0.00016
2050 60.27510 5865.82899 5944.40967 0.00017
2051 60.30110 5523.66007 5505.63965 0.00018
2052 60.32710 5332.01422 5490.80957 0.00018
2053 60.35310 5341.99726 5745.64063 0.00017
2054 60.37910 5530.15743 6384.01025 0.00016
2055 60.40510 5848.65896 7191.04053 0.00014
2056 60.43110 6250.70919 7832.25000 0.00013
2057 60.45710 6741.46364 8262.81055 0.00012
2058 60.48310 7409.62107 8500.83984 0.00012
2059 60.50910 8258.88155 8686.23926 0.00012
2060 60.53510 8982.21808 9292.95996 0.00011
2061 60.56110 9155.29869 9545.28906 0.00010
2062 60.58710 8716.58992 8836.00000 0.00011
2063 60.61310 8079.60849 7938.80957 0.00013
2064 60.63910 7739.00314 7327.35986 0.00014
2065 60.66510 7915.41787 7361.64063 0.00014
2066 60.69110 8495.19075 8299.20996 0.00012
2067 60.71710 9170.25618 9741.68945 0.00010
2068 60.74310 9723.39505 11151.35938 0.00009
2069 60.76910 10294.27168 12056.04102 0.00008
2070 60.79510 11195.35924 12409.95996 0.00008
2071 60.82110 12152.85759 12656.25000 0.00008
2072 60.84710 12127.60776 12950.44043 0.00008
2073 60.87310 10657.25776 12409.95996 0.00008
2074 60.89910 8698.67208 11004.01074 0.00009
2075 60.92510 7399.13304 9702.25000 0.00010
2076 60.95110 7013.89346 8836.00000 0.00011
2077 60.97710 7133.92577 8299.20996 0.00012
2078 61.00310 7147.56905 8100.00000 0.00012
2079 61.02910 6637.59210 7673.75977 0.00013
2080 61.05510 5701.91985 6707.61035 0.00015
2081 61.08110 4778.28500 5580.08936 0.00018
2082 61.10710 4168.36171 4610.41016 0.00022
2083 61.13310 3871.83017 4057.69019 0.00025
2084 61.15910 3755.38383 3868.84009 0.00026
2085 61.18510 3712.68042 3745.44019 0.00027
2086 61.21110 3695.73597 3636.08984 0.00028
2087 61.23710 3690.96952 3588.01025 0.00028
2088 61.26310 3699.13576 3624.04004 0.00028
2089 61.28910 3727.67783 3588.01025 0.00028
2090 61.31510 3785.99634 3624.04004 0.00028
2091 61.34110 3875.34836 3684.48999 0.00027
2092 61.36710 3973.36867 3733.20972 0.00027
2093 61.39310 4032.13801 3769.96021 0.00027
2094 61.41910 4012.10662 3721.00000 0.00027
2095 61.44510 3928.33018 3600.00000 0.00028
2096 61.47110 3839.89953 3588.01025 0.00028
2097 61.49710 3789.96429 3636.08984 0.00028
2098 61.52310 3781.52462 3612.00977 0.00028
2099 61.54910 3791.00428 3636.08984 0.00028
2100 61.57510 3790.89230 3624.04004 0.00028
2101 61.60110 3772.35797 3624.04004 0.00028
2102 61.62710 3754.30860 3624.04004 0.00028
2103 61.65310 3765.73560 3708.81030 0.00027
2104 61.67910 3814.64041 3745.44019 0.00027
2105 61.70510 3873.58113 3844.00000 0.00026
2106 61.73110 3912.38626 3906.25000 0.00026
2107 61.75710 3959.04538 3931.29004 0.00025
2108 61.78310 4098.26885 4108.80957 0.00024
2109 61.80910 4403.96494 4502.40967 0.00022
2110 61.83510 4883.82071 5184.00000 0.00019
2111 61.86110 5429.80886 6368.04053 0.00016
2112 61.88710 5805.58073 7276.09033 0.00014
2113 61.91310 5792.05460 7464.96045 0.00013
2114 61.93910 5427.29736 6658.55957 0.00015
2115 61.96510 4996.77691 5745.64063 0.00017
2116 61.99110 4742.69686 5184.00000 0.00019
2117 62.01710 4723.63125 5314.41016 0.00019
2118 62.04310 4862.45023 5867.55957 0.00017
2119 62.06910 5004.69035 6384.01025 0.00016
2120 62.09510 4969.11897 6256.80957 0.00016
2121 62.12110 4694.56824 5595.04053 0.00018
2122 62.14710 4334.28980 4830.25000 0.00021
2123 62.17310 4053.10182 4395.69043 0.00023
2124 62.19910 3891.38692 4329.64063 0.00023
2125 62.22510 3831.46977 4006.88989 0.00025
2126 62.25110 3828.19184 4070.43994 0.00025
2127 62.27710 3810.08324 3906.25000 0.00026
2128 62.30310 3751.39505 3856.40991 0.00026
2129 62.32910 3698.60990 3721.00000 0.00027
2130 62.35510 3686.55467 3648.16016 0.00027
2131 62.38110 3724.97925 3672.35986 0.00027
2132 62.40710 3824.28086 3918.75977 0.00026
2133 62.43310 3974.74694 4006.88989 0.00025
2134 62.45910 4117.15876 4448.88965 0.00022
2135 62.48510 4164.22974 4651.23975 0.00021
2136 62.51110 4082.75257 4692.25000 0.00021
2137 62.53710 3937.20193 4342.81006 0.00023
2138 62.56310 3820.02412 4212.01025 0.00024
2139 62.58910 3773.51126 3918.75977 0.00026
2140 62.61510 3781.16195 3956.41016 0.00025
2141 62.64110 3796.09165 4057.69019 0.00025
2142 62.66710 3776.13965 4134.49023 0.00024
2143 62.69310 3713.07392 3956.41016 0.00025
2144 62.71910 3631.77182 3733.20972 0.00027
2145 62.74510 3560.99982 3684.48999 0.00027
2146 62.77110 3512.96062 3600.00000 0.00028
2147 62.79710 3485.01734 3540.25000 0.00028
2148 62.82310 3469.61410 3457.43994 0.00029
2149 62.84910 3460.57041 3492.80981 0.00029
2150 62.87510 3454.49146 3433.95972 0.00029
2151 62.90110 3449.99659 3457.43994 0.00029
2152 62.92710 3446.83221 3457.43994 0.00029
2153 62.95310 3445.47741 3457.43994 0.00029
2154 62.97910 3447.40793 3422.25000 0.00029
2155 63.00510 3456.00508 3410.56006 0.00029
2156 63.03110 3477.40855 3516.48999 0.00028
2157 63.05710 3519.13976 3552.15991 0.00028
2158 63.08310 3585.25439 3624.04004 0.00028
2159 63.10910 3674.97894 3782.25000 0.00026
2160 63.13510 3794.57665 3918.75977 0.00026
2161 63.16110 3961.80370 4277.16016 0.00023
2162 63.18710 4160.83622 4624.00000 0.00022
2163 63.21310 4294.29626 4886.01025 0.00020
2164 63.23910 4257.39661 4998.48975 0.00020
2165 63.26510 4077.46256 4830.25000 0.00021
2166 63.29110 3893.94921 4422.25000 0.00023
2167 63.31710 3804.03600 4108.80957 0.00024
2168 63.34310 3812.00620 4083.21021 0.00024
2169 63.36910 3866.24725 4121.63965 0.00024
2170 63.39510 3897.27047 4134.49023 0.00024
2171 63.42110 3863.02368 4186.08984 0.00024
2172 63.44710 3786.71894 4083.21021 0.00024
2173 63.47310 3738.71804 3918.75977 0.00026
2174 63.49910 3785.97867 3906.25000 0.00026
2175 63.52510 3970.53607 3994.23999 0.00025
2176 63.55110 4295.51174 4382.43945 0.00023
2177 63.57710 4673.39438 4830.25000 0.00021
2178 63.60310 4896.75594 5041.00000 0.00020
2179 63.62910 4788.79553 5069.43945 0.00020
2180 63.65510 4435.78193 4872.04053 0.00021
2181 63.68110 4113.68561 4462.24023 0.00022
2182 63.70710 3989.29137 4199.04053 0.00024
2183 63.73310 4044.72383 4225.00000 0.00024
2184 63.75910 4180.56739 4303.35986 0.00023
2185 63.78510 4291.86947 4382.43945 0.00023
2186 63.81110 4330.48019 4316.48975 0.00023
2187 63.83710 4332.12703 4238.00977 0.00024
2188 63.86310 4358.81251 4264.09033 0.00023
2189 63.88910 4436.10895 4225.00000 0.00024
2190 63.91510 4569.78391 4238.00977 0.00024
2191 63.94110 4756.54674 4489.00000 0.00022
2192 63.96710 4928.09233 4872.04053 0.00021
2193 63.99310 4970.75567 5041.00000 0.00020
2194 64.01910 4864.90376 5083.69043 0.00020
2195 64.04510 4741.11620 5026.81006 0.00020
2196 64.07110 4747.33298 4998.48975 0.00020
2197 64.09710 4918.91744 5256.25000 0.00019
2198 64.12310 5143.54362 5610.01025 0.00018
2199 64.14910 5256.81495 5852.25000 0.00017
2200 64.17510 5218.96654 6052.84033 0.00017
2201 64.20110 5137.41628 6130.89063 0.00016
2202 64.22710 5117.73377 6256.80957 0.00016
2203 64.25310 5193.35723 6256.80957 0.00016
2204 64.27910 5340.91784 6037.28955 0.00017
2205 64.30510 5455.51844 5806.43945 0.00017
2206 64.33110 5384.28143 5730.48975 0.00017
2207 64.35710 5096.38130 5476.00000 0.00018
2208 64.38310 4744.21832 5112.25000 0.00020
2209 64.40910 4487.88642 4886.01025 0.00020
2210 64.43510 4368.54953 4664.89063 0.00021
2211 64.46110 4346.33536 4475.61035 0.00022
2212 64.48710 4364.64622 4475.61035 0.00022
2213 64.51310 4389.85558 4395.69043 0.00023
2214 64.53910 4454.54139 4502.40967 0.00022
2215 64.56510 4663.52638 4692.25000 0.00021
2216 64.59110 5123.28763 5184.00000 0.00019
2217 64.61710 5841.51114 6162.25000 0.00016
2218 64.64310 6656.96591 7140.25000 0.00014
2219 64.66910 7256.04756 7779.23926 0.00013
2220 64.69510 7342.32042 7921.00000 0.00013
2221 64.72110 6911.44185 7621.29053 0.00013
2222 64.74710 6285.51097 7191.04053 0.00014
2223 64.77310 5783.72867 6480.25000 0.00015
2224 64.79910 5537.16111 5959.83936 0.00017
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2228 64.90310 5072.80417 5580.08936 0.00018
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2240 65.21510 5000.33632 5126.55957 0.00020
2241 65.24110 5033.81616 5343.60986 0.00019
2242 65.26710 4909.07575 5446.44043 0.00018
2243 65.29310 4730.29247 5198.40967 0.00019
2244 65.31910 4649.89134 4998.48975 0.00020
2245 65.34510 4763.86804 4788.63965 0.00021
2246 65.37110 5096.14074 4719.68945 0.00021
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2250 65.47510 5332.45568 5212.83936 0.00019
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2257 65.65710 4812.07611 4529.29053 0.00022
2258 65.68310 4756.86311 4542.76025 0.00022
2259 65.70910 4616.44495 4422.25000 0.00023
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