
data_atropine_DFT.cif
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   19.3069
_cell_length_b                   6.9731
_cell_length_c                   26.9045
_cell_angle_alpha                90
_cell_angle_beta                 94.2102
_cell_angle_gamma                90
_cell_volume                     3612.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
H1 H 0.2982629610591 0.6468268637585 -0.07758759324021  0.106
C2 C 0.4070263532878 0.6639650885386 -0.05005016763009  0.081
C3 C 0.4703686053652 0.7904623051978 0.1429363271836  0.102
C4 C 0.5422621913392 0.7210697269602 0.1653833204430  0.102
C5 C 0.4230378294521 0.8323611206752 0.1845952391276  0.142
C6 C 0.3890789310774 0.6828395496443 0.2078812454077  0.142
C7 C 0.3497353234516 0.7198655721281 0.2482538240140  0.142
C8 C 0.3444403871880 0.90681424065778 0.2662487391114  0.142
C9 C 0.3784315488356 1.05644096553808 0.2435941551162  0.142
C10 C 0.4171882230974 1.01966853867246 0.2027126651888  0.142
C11 C 0.3903259973063 0.5296185778149 -0.007290476444918  0.081
C12 C 0.3529136772762 0.6290632733923 0.03404285403182  0.081
C13 C 0.2986235121288 0.7716978902130 0.01219676846531  0.081
C14 C 0.3227099876629 0.8887522828366 -0.03172290529592  0.081
C15 C 0.3921882345199 0.994328939243007 -0.02125551815222  0.081
C16 C 0.4484960676967 0.8432114931030 -0.03205433021687  0.081
C17 C 0.3449883139119 0.8390396059409 -0.1221251386891  0.081
C18 C 0.4363258304688 0.6473967702320 0.1059376676393  0.102
N19 N 0.3397707567916 0.7492437864188 -0.07201392478928  0.081
O20 O 0.4003014341544 0.7392101711815 0.06847455961677  0.102
O21 O 0.4399297572195 0.4734182002686 0.1099264683052  0.102
O22 O 0.5803347824739 0.8714726819511 0.1898314867885  0.102
H23 H 0.4315939604076 0.5853605096031 -0.07909262240805  0.106
H24 H 0.4779575168534 0.92392733729881 0.1226891832274  0.133
H25 H 0.5349431766742 0.5991375683578 0.1903531495286  0.133
H26 H 0.5748778728054 0.6713485799505 0.1364700919085  0.133
H27 H 0.3935318153580 0.5373256472758 0.1941149904234  0.185
H28 H 0.3236613816050 0.6034700930452 0.2661390634324  0.185
H29 H 0.3143836856794 0.93409523763808 0.2980464471848  0.185
H30 H 0.3751669828636 1.2015207560635 0.2578868734741  0.185
H31 H 0.4428735797815 1.1369693482772 0.1848436176260  0.185
H32 H 0.3554386659990 0.4158531686719 -0.02179074056697  0.106
H33 H 0.4378739132785 0.4610129002048 0.008481502251574  0.106
H34 H 0.3289396948106 0.5196504143045 0.05615796476931  0.106
H35 H 0.2525061750607 0.6899437737678 -0.0009710530941981  0.106
H36 H 0.2835398028336 0.8697951887717 0.04110327261230  0.106
H37 H 0.2812537104923 0.98238802304343 -0.04659892903050  0.106
H38 H 0.3943266114586 1.1166011090864 -0.04648728781007  0.106
H39 H 0.3974104251705 1.04848637604319 0.01680798068142  0.106
H40 H 0.4822795705893 0.8096233522238 0.0009963204673510  0.106
H41 H 0.4817698749985 0.8927036274609 -0.06057673116601  0.106
H42 H 0.3374702203169 0.7232256600622 -0.1493197359182  0.106
H43 H 0.3045877003167 0.94795823732408 -0.1278652886099  0.106
H44 H 0.3950519880696 0.90810711622469 -0.1249643566861  0.106
H45 H 0.5539507442406 0.94216137427273 0.2132620043447  0.133
H46 H 0.1339056958981 0.6378386920234 -0.1607271449170  0.100
C47 C 0.1071892083854 0.8824354987048 -0.1178833174739  0.088
C48 C -0.1285681110468 0.8459499019940 -0.02540108700735  0.102
C49 C -0.1746195494071 0.6737943075359 -0.01210965990976  0.102
C50 C -0.1578217666651 0.96804055623774 -0.06872924665287  0.142
C51 C -0.1313227351740 1.1534439191605 -0.07433112252564  0.142
C52 C -0.1569255712837 1.2713025633255 -0.1133802169341  0.142
C53 C -0.2097331750726 1.2056202577960 -0.1474201694508  0.142
C54 C -0.2363597259892 1.02121143807769 -0.1422378916759  0.142
C55 C -0.2105300449075 0.90343268870390 -0.1032095247985  0.142
C56 C 0.08600716221382 0.7396352822997 -0.07855833975221  0.088
C57 C 0.01762251620152 0.6331485503855 -0.09191213004362  0.088
C58 C 0.007257222436254 0.5879872564317 -0.1477558755278  0.088
C59 C 0.03320303333759 0.7467498741693 -0.1813714842571  0.088
C60 C 0.002920198598225 0.94807415723640 -0.1728120877822  0.088
C61 C 0.05291899299948 1.03871902198202 -0.1314040553250  0.088
C62 C 0.1494099854541 0.8707548296128 -0.2050718045200  0.088
C63 C -0.05597965920991 0.7681409038891 -0.03201537753392  0.102
N64 N 0.1100197003233 0.7727117997150 -0.1665409804202  0.088
O65 O -0.04419217555295 0.7419392042377 -0.08003492447375  0.102
O66 O -0.01508149192959 0.7258708450709 0.002992116490745  0.102
O67 O -0.2407165831106 0.7327313072950 0.001157430200055  0.125
H68 H 0.1584466346341 0.94228669126778 -0.1078168964585  0.114
H69 H -0.1227983658011 0.93489379455821 0.008135593244935  0.133
H70 H -0.1815090556280 0.5765643825935 -0.04407928983386  0.133
H71 H -0.1470644049713 0.5941050307987 0.01827686038077  0.133
H72 H -0.09013275866913 1.2056844233299 -0.04808125517007  0.185
H73 H -0.1358764909283 1.4147586783838 -0.1167489271174  0.185
H74 H -0.2309331467654 1.2964149784398 -0.1775386735460  0.185
H75 H -0.2780061946982 0.97037056207873 -0.1681724862645  0.185
H76 H -0.2330521669939 0.7623730405906 -0.09920361019867  0.185
H77 H 0.1273654650971 0.6327979825553 -0.07358291909108  0.114
H78 H 0.08321787576561 0.8129375788556 -0.04300349532140  0.114
H79 H 0.01699989927157 0.5016793890504 -0.06989078876469  0.114
H80 H 0.03542273104047 0.4561551880887 -0.1549509457136  0.114
H81 H -0.04760917097298 0.5609216219899 -0.1581563799117  0.114
H82 H 0.02737863890611 0.7009382041039 -0.2201564099812  0.114
H83 H 0.002338340700661 1.03384577908093 -0.2068297387730  0.114
H84 H -0.05023062104988 0.93698521962452 -0.1618618808734  0.114
H85 H 0.02653722137116 1.08121486115722 -0.09859890726355  0.114
H86 H 0.07907606219103 1.1650859678329 -0.1448994742250  0.114
H87 H 0.2028448481459 0.8896562079930 -0.1897991808429  0.114
H88 H 0.1478121949031 0.7805573699744 -0.2383095502680  0.114
H89 H 0.1265163959519 1.01016762227669 -0.2142369558669  0.114
H90 H -0.2374473216920 0.7464259906178 0.03771963948220  0.133
S91 S 0.2322509517527 0.3851169823714 -0.1295356764985  0.140
O92 O 0.1665482436018 0.4115369494266 -0.1659796232073  0.458
O93 O 0.2279723362339 0.1919491856720 -0.1023168625183  0.458
O94 O 0.2284668597213 0.5463927611340 -0.08987158987620  0.458
O95 O 0.2984122134696 0.4039828700344 -0.1558493753227  0.458
O96 O 0.08147         0.30952         -0.24680  0.100
H97 H 0.1091504408055 0.2795346093547 -0.2743302313064  0.130
H98 H 0.1162777026056 0.3394970764623 -0.2192678107516  0.130

#END
