# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1842250'
loop_
_audit_author_name
_audit_author_address
'Anders ?stergaard Madsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2018-05-09 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
_cell_length_a                   4.5310(7)
_cell_length_b                   11.5783(1)
_cell_length_c                   15.7188(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.69(1)
_cell_angle_gamma                90.0000
_cell_volume                     822.9
_cell_formula_units_Z            4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056

_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder

_pd_meas_2theta_range_min        5.000
_pd_meas_2theta_range_max        70.00
_pd_meas_2theta_range_inc        0.0205


_pd_proc_ls_profile_function     'spherical harmonics'
_pd_proc_ls_background_function  'Monte Carlo low pass filter'

#  Items related to LS refinement

_refine_ls_goodness_of_fit_all   8.0
_computing_structure_solution    'Molecular Dynamics simulation of dehydration'
_computing_structure_refinement  DASH


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
O1 0.43834 -0.25346 0.22347 1.000 Uiso 0.0025
O3 -0.27551 -0.50549 0.11029 1.000 Uiso 0.0025
N1 0.21950 -0.20856 0.09162 1.000 Uiso 0.0025
N3 0.08372 -0.37845 0.16540 1.000 Uiso 0.0025
N5 -0.02186 -0.18657 -0.05086 1.000 Uiso 0.0025
N7 -0.30317 -0.34698 -0.04790 1.000 Uiso 0.0025
H15 -0.45843 -0.40941 -0.07034 1.000 Uiso 0.0050
C1 0.02809 -0.24206 0.02511 1.000 Uiso 0.0025
C3 -0.14035 -0.34184 0.02926 1.000 Uiso 0.0025
C5 0.25787 -0.27818 0.16344 1.000 Uiso 0.0025
C7 -0.12588 -0.41561 0.10118 1.000 Uiso 0.0025
C9 0.13348 -0.44898 0.24239 1.000 Uiso 0.0025
H1 0.10328 -0.39650 0.29931 1.000 Uiso 0.0050
H3 0.35979 -0.48306 0.24500 1.000 Uiso 0.0050
H5 -0.02462 -0.52052 0.23804 1.000 Uiso 0.0050
C11 0.38926 -0.10220 0.08492 1.000 Uiso 0.0025
H9 0.49207 -0.10201 0.02386 1.000 Uiso 0.0050
H11 0.55886 -0.10000 0.13747 1.000 Uiso 0.0050
C13 -0.22462 -0.25389 -0.09334 1.000 Uiso 0.0025
H13 -0.32055 -0.23747 -0.15747 1.000 Uiso 0.0050
H7 0.24243 -0.02684 0.08770 1.000 Uiso 0.0050
_chemical_name_systematic        1,3-dimethylxanthine
_chemical_name_common            Theophylline
_chemical_formula_moiety         C7H8N4O2
_chemical_formula_sum            C7H8N4O2
_chemical_properties_physical    
'hygroscopic, air-sensitive, moisture-sensitive,Air-sensitive,Moisture-sensitive,Hygroscopic'
_exptl_crystal_recrystallization_method 
'a moist paste of the monohydrate was dehydrated under vacuum for three days'
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      298


_pd_meas_number_of_points        3177
_riet_meas_datafile_calibrated   true

loop_
_pd_proc_2theta_corrected
_pd_meas_intensity_total
5.0 2028.33
5.0205 1978.67
5.0409 1950.0
5.0614 1971.0
5.0819 2007.67
5.1023 1934.33
5.1228 1961.33
5.1432 1929.33
5.1637 1947.0
5.1842 1957.33
5.2046 1937.67
5.2251 1895.33
5.2456 1901.0
5.266 1901.0
5.2865 1906.0
5.307 1890.67
5.3274 1884.67
5.3479 1900.0
5.3683 1895.33
5.3888 1856.67
5.4093 1843.67
5.4297 1874.0
5.4502 1846.67
5.4707 1826.67
5.4911 1864.0
5.5116 1880.0
5.5321 1810.67
5.5525 1822.33
5.573 1787.67
5.5934 1817.33
5.6139 1789.0
5.6344 1794.33
5.6548 1777.33
5.6753 1798.67
5.6958 1737.67
5.7162 1794.0
5.7367 1812.67
5.7572 1747.33
5.7776 1750.0
5.7981 1753.0
5.8185 1718.33
5.839 1770.67
5.8595 1762.33
5.8799 1734.0
5.9004 1781.33
5.9209 1699.67
5.9413 1688.33
5.9618 1711.67
5.9823 1716.0
6.0027 1695.67
6.0232 1702.67
6.0436 1721.0
6.0641 1723.33
6.0846 1691.33
6.105 1676.67
6.1255 1667.0
6.146 1691.67
6.1664 1670.33
6.1869 1622.0
6.2074 1628.33
6.2278 1633.67
6.2483 1647.67
6.2687 1641.67
6.2892 1651.67
6.3097 1653.67
6.3301 1642.33
6.3506 1671.67
6.3711 1597.0
6.3915 1608.33
6.412 1575.33
6.4325 1588.33
6.4529 1600.67
6.4734 1597.0
6.4938 1614.33
6.5143 1550.67
6.5348 1572.33
6.5552 1588.0
6.5757 1583.33
6.5962 1558.67
6.6166 1592.67
6.6371 1546.0
6.6576 1566.33
6.678 1592.33
6.6985 1532.33
6.7189 1585.67
6.7394 1575.0
6.7599 1561.67
6.7803 1528.67
6.8008 1538.33
6.8213 1566.33
6.8417 1508.0
6.8622 1505.33
6.8827 1561.0
6.9031 1540.0
6.9236 1538.33
6.944 1513.67
6.9645 1481.0
6.985 1488.67
7.0054 1478.33
7.0259 1498.0
7.0464 1488.67
7.0668 1487.67
7.0873 1500.0
7.1078 1475.67
7.1282 1491.67
7.1487 1484.0
7.1691 1473.33
7.1896 1475.0
7.2101 1490.0
7.2305 1480.67
7.251 1432.67
7.2715 1410.0
7.2919 1453.33
7.3124 1434.33
7.3329 1439.0
7.3533 1450.33
7.3738 1432.67
7.3942 1419.0
7.4147 1435.0
7.4352 1420.67
7.4556 1377.0
7.4761 1380.33
7.4966 1423.0
7.517 1404.0
7.5375 1420.33
7.558 1403.33
7.5784 1385.33
7.5989 1375.67
7.6193 1426.33
7.6398 1372.67
7.6603 1386.33
7.6807 1382.67
7.7012 1357.0
7.7217 1374.67
7.7421 1368.67
7.7626 1344.67
7.7831 1381.0
7.8035 1373.0
7.824 1371.67
7.8444 1348.67
7.8649 1350.67
7.8854 1347.33
7.9058 1382.67
7.9263 1360.0
7.9468 1364.33
7.9672 1336.33
7.9877 1298.33
8.0082 1364.33
8.0286 1361.0
8.0491 1357.33
8.0695 1301.67
8.09 1332.67
8.1105 1349.0
8.1309 1302.0
8.1514 1325.0
8.1719 1301.33
8.1923 1328.0
8.2128 1316.0
8.2333 1324.67
8.2537 1293.67
8.2742 1328.67
8.2946 1312.67
8.3151 1326.0
8.3356 1327.33
8.356 1340.67
8.3765 1276.33
8.397 1301.33
8.4174 1288.0
8.4379 1296.67
8.4584 1312.0
8.4788 1333.0
8.4993 1321.0
8.5197 1298.33
8.5402 1348.33
8.5607 1365.0
8.5811 1342.67
8.6016 1324.0
8.6221 1344.0
8.6425 1384.0
8.663 1363.67
8.6835 1349.67
8.7039 1374.67
8.7244 1379.0
8.7448 1348.33
8.7653 1365.0
8.7858 1382.0
8.8062 1406.67
8.8267 1377.0
8.8472 1407.33
8.8676 1392.0
8.8881 1407.0
8.9086 1410.33
8.929 1441.0
8.9495 1439.0
8.9699 1444.0
8.9904 1387.33
9.0109 1419.67
9.0313 1452.33
9.0518 1467.0
9.0723 1508.33
9.0927 1525.0
9.1132 1575.33
9.1337 1632.33
9.1541 1686.67
9.1746 1719.67
9.195 1744.67
9.2155 1876.67
9.236 1920.67
9.2564 2103.67
9.2769 2226.67
9.2974 2360.67
9.3178 2615.67
9.3383 2805.67
9.3588 3052.67
9.3792 3417.0
9.3997 3816.33
9.4201 4199.33
9.4406 4545.67
9.4611 5019.67
9.4815 5520.0
9.502 5984.67
9.5225 6375.33
9.5429 6470.33
9.5634 6291.67
9.5839 5760.0
9.6043 4995.0
9.6248 4060.33
9.6452 3177.0
9.6657 2492.33
9.6862 2031.0
9.7066 1765.33
9.7271 1590.67
9.7476 1476.33
9.768 1344.67
9.7885 1304.33
9.809 1250.0
9.8294 1234.33
9.8499 1230.0
9.8703 1221.0
9.8908 1167.67
9.9113 1152.33
9.9317 1148.0
9.9522 1190.33
9.9727 1160.0
9.9931 1217.67
10.0136 1125.0
10.0341 1168.33
10.0545 1155.67
10.075 1105.33
10.0954 1108.0
10.1159 1107.67
10.1364 1124.33
10.1568 1137.67
10.1773 1106.67
10.1978 1123.0
10.2182 1128.0
10.2387 1145.67
10.2592 1128.0
10.2796 1139.67
10.3001 1127.0
10.3205 1097.33
10.341 1102.33
10.3615 1117.67
10.3819 1103.0
10.4024 1077.0
10.4229 1104.0
10.4433 1086.0
10.4638 1111.67
10.4843 1091.67
10.5047 1110.33
10.5252 1096.33
10.5456 1067.0
10.5661 1073.0
10.5866 1115.67
10.607 1105.33
10.6275 1073.33
10.648 1061.0
10.6684 1122.33
10.6889 1090.67
10.7094 1120.33
10.7298 1114.33
10.7503 1122.67
10.7707 1146.33
10.7912 1126.67
10.8117 1137.33
10.8321 1112.33
10.8526 1140.0
10.8731 1176.67
10.8935 1199.0
10.914 1173.67
10.9345 1202.67
10.9549 1200.0
10.9754 1220.33
10.9958 1239.67
11.0163 1267.67
11.0368 1328.67
11.0572 1303.0
11.0777 1354.67
11.0982 1410.0
11.1186 1550.67
11.1391 1655.67
11.1596 1766.67
11.18 1998.0
11.2005 2215.0
11.2209 2532.67
11.2414 2827.67
11.2619 3219.33
11.2823 3600.33
11.3028 3987.0
11.3233 4198.67
11.3437 4212.67
11.3642 3994.33
11.3847 3492.0
11.4051 2906.33
11.4256 2446.67
11.446 2028.0
11.4665 1734.33
11.487 1620.67
11.5074 1496.0
11.5279 1402.67
11.5484 1309.67
11.5688 1251.33
11.5893 1164.33
11.6098 1046.0
11.6302 1080.67
11.6507 1075.67
11.6711 1094.0
11.6916 1028.33
11.7121 1054.0
11.7325 1036.0
11.753 1028.33
11.7735 1028.33
11.7939 1029.67
11.8144 1048.33
11.8349 1022.0
11.8553 982.333
11.8758 1026.67
11.8962 1036.0
11.9167 1020.0
11.9372 1021.67
11.9576 1009.67
11.9781 1000.67
11.9986 1018.67
12.019 1037.33
12.0395 1021.33
12.06 1023.0
12.0804 1028.0
12.1009 1003.0
12.1213 1049.67
12.1418 1043.0
12.1623 1022.67
12.1827 1073.67
12.2032 1077.33
12.2237 1072.33
12.2441 1106.0
12.2646 1128.67
12.2851 1171.0
12.3055 1207.33
12.326 1311.67
12.3464 1381.67
12.3669 1531.67
12.3874 1573.0
12.4078 1705.33
12.4283 1775.67
12.4488 1866.33
12.4692 1886.0
12.4897 1814.67
12.5102 1760.0
12.5306 1655.33
12.5511 1540.67
12.5715 1445.67
12.592 1374.0
12.6125 1281.0
12.6329 1256.67
12.6534 1234.0
12.6739 1216.0
12.6943 1197.33
12.7148 1191.33
12.7353 1132.33
12.7557 1078.67
12.7762 1106.0
12.7966 1046.67
12.8171 1012.67
12.8376 1030.67
12.858 1042.0
12.8785 1047.67
12.899 1001.33
12.9194 1061.33
12.9399 1043.0
12.9604 1052.33
12.9808 1039.67
13.0013 1073.33
13.0217 1043.33
13.0422 1062.33
13.0627 1074.0
13.0831 1076.0
13.1036 1094.33
13.1241 1107.33
13.1445 1106.0
13.165 1115.33
13.1855 1118.0
13.2059 1149.33
13.2264 1126.33
13.2468 1211.67
13.2673 1226.67
13.2878 1253.33
13.3082 1272.67
13.3287 1294.33
13.3492 1323.33
13.3696 1407.67
13.3901 1441.33
13.4106 1478.67
13.431 1513.0
13.4515 1629.0
13.4719 1701.33
13.4924 1891.0
13.5129 2039.0
13.5333 2362.0
13.5538 2616.33
13.5743 3048.33
13.5947 3413.33
13.6152 3880.67
13.6357 4388.33
13.6561 4680.33
13.6766 5074.33
13.697 5264.0
13.7175 5128.33
13.738 4765.0
13.7584 4208.67
13.7789 3493.5
13.7994 2818.0
13.8198 2323.0
13.8403 1882.0
13.8608 1595.5
13.8812 1381.33
13.9017 1257.33
13.9221 1169.5
13.9426 1134.83
13.9631 1056.83
13.9835 1043.67
14.004 1003.17
14.0245 981.667
14.0449 947.833
14.0654 982.5
14.0859 947.0
14.1063 942.333
14.1268 946.333
14.1472 921.167
14.1677 933.667
14.1882 937.667
14.2086 924.167
14.2291 921.667
14.2496 914.667
14.27 896.667
14.2905 920.833
14.311 941.5
14.3314 922.333
14.3519 950.5
14.3723 956.167
14.3928 944.0
14.4133 957.5
14.4337 965.5
14.4542 947.5
14.4747 974.833
14.4951 966.833
14.5156 998.667
14.5361 1017.83
14.5565 1032.33
14.577 1025.5
14.5974 1046.5
14.6179 1071.33
14.6384 1076.67
14.6588 1089.67
14.6793 1097.33
14.6998 1135.5
14.7202 1133.33
14.7407 1152.5
14.7612 1175.5
14.7816 1154.83
14.8021 1159.0
14.8225 1180.0
14.843 1184.5
14.8635 1158.0
14.8839 1189.5
14.9044 1184.0
14.9249 1197.83
14.9453 1223.0
14.9658 1219.67
14.9863 1229.5
15.0067 1292.33
15.0272 1355.0
15.0476 1367.33
15.0681 1444.67
15.0886 1498.17
15.109 1553.33
15.1295 1658.83
15.15 1695.33
15.1704 1820.0
15.1909 1934.5
15.2114 2074.33
15.2318 2233.17
15.2523 2387.0
15.2727 2468.0
15.2932 2652.67
15.3137 2758.17
15.3341 2892.67
15.3546 2988.83
15.3751 3002.5
15.3955 3018.17
15.416 2923.0
15.4365 2802.83
15.4569 2615.67
15.4774 2474.17
15.4978 2211.33
15.5183 2037.0
15.5388 1809.0
15.5592 1654.5
15.5797 1525.67
15.6002 1353.0
15.6206 1258.17
15.6411 1205.67
15.6616 1117.5
15.682 1067.83
15.7025 1026.67
15.7229 1017.17
15.7434 974.833
15.7639 961.667
15.7843 967.833
15.8048 952.333
15.8253 917.833
15.8457 912.0
15.8662 930.667
15.8867 914.5
15.9071 897.667
15.9276 901.833
15.948 908.333
15.9685 926.167
15.989 915.5
16.0094 951.833
16.0299 934.5
16.0504 935.167
16.0708 960.167
16.0913 988.333
16.1118 978.667
16.1322 1031.17
16.1527 1022.33
16.1731 1049.33
16.1936 1101.0
16.2141 1144.17
16.2345 1184.67
16.255 1221.33
16.2755 1273.0
16.2959 1308.5
16.3164 1378.17
16.3369 1419.83
16.3573 1467.0
16.3778 1512.33
16.3982 1531.0
16.4187 1533.0
16.4392 1528.5
16.4596 1459.33
16.4801 1436.5
16.5006 1350.67
16.521 1249.17
16.5415 1205.5
16.562 1126.0
16.5824 1050.83
16.6029 990.667
16.6233 966.167
16.6438 955.167
16.6643 919.333
16.6847 883.833
16.7052 855.5
16.7257 865.5
16.7461 856.167
16.7666 852.5
16.7871 833.333
16.8075 851.333
16.828 824.667
16.8484 840.0
16.8689 831.667
16.8894 827.167
16.9098 825.333
16.9303 817.167
16.9508 795.667
16.9712 807.333
16.9917 796.5
17.0122 781.333
17.0326 792.167
17.0531 812.167
17.0735 804.667
17.094 780.667
17.1145 817.667
17.1349 792.167
17.1554 802.333
17.1759 796.167
17.1963 784.167
17.2168 802.167
17.2373 815.5
17.2577 836.0
17.2782 800.167
17.2986 819.667
17.3191 807.833
17.3396 789.333
17.36 809.5
17.3805 810.0
17.401 791.167
17.4214 800.833
17.4419 816.0
17.4624 814.167
17.4828 788.667
17.5033 809.667
17.5237 815.167
17.5442 805.667
17.5647 790.5
17.5851 818.833
17.6056 810.0
17.6261 819.167
17.6465 807.833
17.667 820.667
17.6875 793.333
17.7079 819.667
17.7284 827.667
17.7488 815.333
17.7693 809.5
17.7898 814.5
17.8102 823.667
17.8307 825.5
17.8512 821.333
17.8716 837.167
17.8921 812.833
17.9126 836.833
17.933 811.833
17.9535 817.667
17.9739 830.5
17.9944 836.167
18.0149 828.0
18.0353 843.833
18.0558 825.167
18.0763 846.333
18.0967 823.333
18.1172 845.667
18.1377 842.0
18.1581 838.333
18.1786 847.0
18.199 846.5
18.2195 852.5
18.24 860.5
18.2604 861.0
18.2809 880.5
18.3014 879.333
18.3218 881.833
18.3423 897.0
18.3628 886.833
18.3832 904.833
18.4037 916.333
18.4241 940.833
18.4446 961.0
18.4651 979.667
18.4855 999.667
18.506 1032.83
18.5265 1065.83
18.5469 1117.83
18.5674 1183.5
18.5879 1237.5
18.6083 1318.0
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