Supplementary Material (ESI) for PCCP This journal is (c) The Owner Societies 2007 ####################################################################### # # Lowest energy predicted crystal structures of phenobarbital, after # energy minimisation with the semi-rigid molecular model and W99 + atomic # multipoles intermolecular model. # All structures within 5 kJ/mol of the global minimum energy crystal # structure (form III) are provided. All other structures are available # from the author: gmd27@cam.ac.uk # ####################################################################### data_1 _total_energy -96.61 kJ/mol _symmetry_space_group_name_H-M 'P21/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 10.111500 _cell_length_b 12.125600 _cell_length_c 10.241200 _cell_angle_alpha 90.000000 _cell_angle_beta 70.963402 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759775 0.695685 0.574435 C2 C 0.668350 0.762337 0.532590 C3 C 0.632252 0.734813 0.415973 C4 C 0.686890 0.639632 0.339211 C5 C 0.779536 0.573470 0.381398 C6 C 0.815343 0.601307 0.498080 C7 C 0.703994 0.497625 0.136062 C8 C 0.861115 0.601926 -0.065937 C9 C 0.664031 0.702458 0.105579 C10 C 0.633860 0.605460 0.210197 C11 C 0.394048 0.551662 0.177277 C12 C 0.469924 0.585240 0.278304 N1 N 0.816678 0.507650 0.014170 N2 N 0.780146 0.694890 -0.013691 O1 O 0.590377 0.784863 0.127137 O2 O 0.958860 0.602209 -0.174044 O3 O 0.664217 0.406373 0.183464 H1 H 0.787859 0.717290 0.665304 H2 H 0.624443 0.836566 0.590545 H3 H 0.561955 0.788699 0.384709 H4 H 0.825364 0.500145 0.322877 H5 H 0.887348 0.548570 0.528833 H6 H 0.865606 0.436385 -0.027840 H7 H 0.802009 0.762380 -0.076355 H8 H 0.282282 0.540028 0.233768 H9 H 0.434065 0.473511 0.125350 H10 H 0.402603 0.615357 0.098838 H11 H 0.456552 0.521541 0.357557 H12 H 0.425422 0.661892 0.331331 #END data_2 _total_energy -95.64 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6898 _cell_length_b 12.3590 _cell_length_c 9.3060 _cell_angle_alpha 90 _cell_angle_beta 111.341 _cell_angle_gamma 90 _cell_volume 2323.55 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05477 -1.44766 0.81657 O2 O -0.07232 -1.31996 1.25998 O3 O -0.24706 -1.26621 0.80974 N1 N -0.15721 -1.28484 1.03007 H6 H -0.18487 -1.25701 1.09034 N2 N -0.06209 -1.3746 1.03345 H7 H -0.01925 -1.41329 1.09622 C1 C -0.07026 -1.04379 0.58358 H1 H -0.05113 -0.97572 0.53804 C2 C -0.05925 -1.1498 0.54687 H2 H -0.03137 -1.16524 0.47237 C3 C -0.08371 -1.23726 0.60527 H3 H -0.07389 -1.3191 0.57621 C4 C -0.11991 -1.22007 0.70137 C5 C -0.13036 -1.11325 0.73863 H4 H -0.1573 -1.0973 0.81475 C6 C -0.1058 -1.02603 0.67997 H5 H -0.11463 -0.94386 0.71043 C7 C -0.18847 -1.28957 0.87015 C8 C -0.09496 -1.32484 1.11939 C9 C -0.08441 -1.38777 0.87385 C10 C -0.14615 -1.32289 0.77227 C11 C -0.22134 -1.49375 0.6758 H8 H -0.25236 -1.537 0.57147 H9 H -0.25297 -1.47253 0.74058 H10 H -0.18292 -1.55023 0.74474 C12 C -0.19149 -1.39325 0.63016 H11 H -0.23093 -1.3397 0.55806 H12 H -0.16162 -1.41659 0.56216 #END data_3 _total_energy -95.20 kJ/mol _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 x,1/2-y,1/2+z 8 1/2-x,1/2+y,z _cell_length_a 11.833800 _cell_length_b 10.214900 _cell_length_c 19.881600 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224248 0.387175 0.275138 C2 C 0.165187 0.289270 0.240967 C3 C 0.210397 0.232453 0.182911 C4 C 0.315973 0.272498 0.158077 C5 C 0.374449 0.371652 0.192451 C6 C 0.328923 0.428199 0.250496 C7 C 0.484225 0.254725 0.068804 C8 C 0.388866 0.338570 -0.034915 C9 C 0.286494 0.176446 0.037083 C10 C 0.373161 0.190910 0.095480 C11 C 0.461567 -0.046890 0.084891 C12 C 0.400970 0.053467 0.129230 N1 N 0.477975 0.330817 0.010717 N2 N 0.297236 0.259268 -0.018282 O1 O 0.208872 0.097632 0.039670 O2 O 0.392255 0.405202 -0.085810 O3 O 0.574239 0.242263 0.098287 H1 H 0.188856 0.431402 0.320356 H2 H 0.083155 0.256420 0.259281 H3 H 0.162198 0.157318 0.156826 H4 H 0.455598 0.406273 0.173897 H5 H 0.375993 0.504896 0.276319 H6 H 0.549989 0.378203 -0.003267 H7 H 0.235302 0.253627 -0.053752 H8 H 0.475966 -0.137105 0.113661 H9 H 0.544404 -0.011218 0.068172 H10 H 0.411066 -0.073090 0.040592 H11 H 0.451878 0.075190 0.173933 H12 H 0.319955 0.013961 0.146651 #END data_4 _total_energy -95.07 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 14.428700 _cell_length_b 13.638100 _cell_length_c 6.623100 _cell_angle_alpha 65.420144 _cell_angle_beta 87.653800 _cell_angle_gamma 86.775200 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.944489 0.561809 0.666473 C13 C 0.964527 0.458359 0.829166 C2 C 0.899264 0.406241 0.996551 C14 C 0.812440 0.456788 1.003645 C3 C 0.793073 0.561123 0.840379 C15 C 0.858550 0.612940 0.673305 C4 C 0.741356 0.269274 1.272126 C16 C 0.583978 0.264807 1.131790 C5 C 0.634067 0.438330 1.127579 C17 C 0.735244 0.394253 1.196772 C6 C 0.698080 0.372752 1.602954 C18 C 0.762534 0.420330 1.399285 N1 N 0.669763 0.219078 1.221901 N3 N 0.571697 0.373593 1.089775 O1 O 0.608445 0.527616 1.115108 O4 O 0.524076 0.213522 1.099596 O2 O 0.806695 0.215243 1.382196 H13 H 0.995455 0.602335 0.536215 H1 H 1.031392 0.417399 0.827069 H14 H 0.916919 0.326122 1.122643 H2 H 0.727011 0.603116 0.843342 H15 H 0.841849 0.693858 0.548303 H3 H 0.677468 0.137583 1.273250 H16 H 0.506713 0.406635 1.043200 H4 H 0.721284 0.394141 1.734718 H17 H 0.698863 0.284362 1.670187 H5 H 0.626328 0.404704 1.565211 H18 H 0.834070 0.389283 1.443118 H6 H 0.762304 0.508370 1.339245 C19 C 0.972198 0.135300 0.776069 C7 C 1.009280 0.148190 0.954569 C20 C 1.104966 0.135238 0.989421 C8 C 1.165417 0.109381 0.845404 C21 C 1.127521 0.095794 0.667244 C9 C 1.031789 0.108830 0.633016 C22 C 1.309466 0.191042 0.943246 C10 C 1.388224 0.281996 0.572365 C23 C 1.335041 0.094576 0.686534 C11 C 1.277330 0.097006 0.888935 C24 C 1.391230 -0.048463 1.169966 C12 C 1.290572 -0.015228 1.098585 N4 N 1.353149 0.276794 0.775560 N2 N 1.376521 0.188623 0.540914 O5 O 1.342541 0.013143 0.651863 O3 O 1.428181 0.359619 0.437809 O6 O 1.295288 0.191386 1.126202 H7 H 0.897607 0.145370 0.749232 H19 H 0.963810 0.168386 1.068509 H8 H 1.132019 0.144629 1.130989 H20 H 1.172349 0.074087 0.554778 H9 H 1.004064 0.097971 0.493415 H21 H 1.368204 0.339669 0.811949 H10 H 1.408906 0.186158 0.403400 H22 H 1.393433 -0.126468 1.315187 H11 H 1.422530 0.010092 1.217713 H23 H 1.434284 -0.058155 1.038458 H12 H 1.248664 -0.008951 1.234932 H24 H 1.260294 -0.076487 1.057559 #END data_5 _total_energy -94.54 kJ/mol _symmetry_space_group_name_H-M 'Pbcn' 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 1/2+x,1/2-y,-z 4 -x,y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,z 8 x,-y,1/2+z _cell_length_a 11.923000 _cell_length_b 10.450900 _cell_length_c 18.672700 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273094 0.888651 0.707951 C2 C 0.170590 0.927122 0.737033 C3 C 0.127024 0.865844 0.797515 C4 C 0.185638 0.764932 0.830157 C5 C 0.288248 0.726218 0.800278 C6 C 0.331499 0.787773 0.739797 C7 C 0.018485 0.742812 0.926016 C8 C 0.114464 0.837226 1.032798 C9 C 0.218467 0.677587 0.958248 C10 C 0.130678 0.684162 0.897058 C11 C 0.054078 0.448408 0.913919 C12 C 0.105246 0.547705 0.863302 N1 N 0.024497 0.822071 0.985945 N2 N 0.207298 0.762454 1.015403 O1 O 0.297971 0.603832 0.956005 O2 O 0.110947 0.906248 1.085457 O3 O -0.071562 0.724348 0.896452 H1 H 0.306890 0.936468 0.660789 H2 H 0.123596 1.005289 0.712715 H3 H 0.046471 0.896751 0.818700 H4 H 0.334816 0.647039 0.823649 H5 H 0.411371 0.756063 0.717654 H6 H -0.047921 0.866339 1.000928 H7 H 0.270354 0.762539 1.052219 H8 H 0.040861 0.358260 0.884938 H9 H -0.027754 0.479378 0.934482 H10 H 0.109610 0.427663 0.959323 H11 H 0.049468 0.564031 0.817529 H12 H 0.185379 0.512869 0.842112 #END data_6 _total_energy -94.49 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 13.252400 _cell_length_b 10.721400 _cell_length_c 9.386800 _cell_angle_alpha 93.094384 _cell_angle_beta 118.228201 _cell_angle_gamma 92.482102 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082798 0.021943 0.842707 C13 C 0.094114 0.038989 0.704355 C2 C 0.145979 -0.048885 0.650068 C14 C 0.187235 -0.155864 0.733308 C3 C 0.176260 -0.171869 0.872977 C15 C 0.124339 -0.083749 0.926822 C4 C 0.286452 -0.208502 0.552816 C16 C 0.125260 -0.320852 0.302486 C5 C 0.143560 -0.364636 0.572476 C17 C 0.241065 -0.261065 0.665238 C6 C 0.410455 -0.411855 0.763298 C18 C 0.346037 -0.318215 0.812180 N1 N 0.222336 -0.237329 0.385645 N3 N 0.091715 -0.380045 0.403617 O1 O 0.115559 -0.436889 0.646321 O4 O 0.076486 -0.343164 0.155362 O2 O 0.379607 -0.148378 0.609982 H13 H 0.042412 0.090564 0.884887 H1 H 0.062656 0.121187 0.637560 H14 H 0.154813 -0.032802 0.542932 H2 H 0.208977 -0.252743 0.941587 H15 H 0.116719 -0.098328 1.035447 H3 H 0.255069 -0.201384 0.316435 H16 H 0.027649 -0.449874 0.347735 H4 H 0.481118 -0.443889 0.872660 H17 H 0.448280 -0.369375 0.693905 H5 H 0.354424 -0.495029 0.691675 H18 H 0.404681 -0.237770 0.887112 H6 H 0.311813 -0.362098 0.884900 C19 C 0.674813 0.776217 0.153204 C7 C 0.629302 0.865374 0.040645 C20 C 0.644207 0.861187 -0.097342 C8 C 0.704828 0.767188 -0.125387 C21 C 0.751028 0.678419 -0.011039 C9 C 0.735912 0.682960 0.126783 C22 C 0.698654 0.882165 -0.370731 C10 C 0.502730 0.803283 -0.589990 C23 C 0.626842 0.652659 -0.400039 C11 C 0.717815 0.756805 -0.287995 C24 C 0.864532 0.710898 -0.396223 C12 C 0.843184 0.719814 -0.249507 N4 N 0.592213 0.895471 -0.504098 N2 N 0.526579 0.685701 -0.530885 O5 O 0.642606 0.542290 -0.377736 O3 O 0.413414 0.822768 -0.709044 O6 O 0.775288 0.966354 -0.323593 H7 H 0.663168 0.779665 0.260728 H19 H 0.581815 0.939175 0.059616 H8 H 0.608930 0.932486 -0.182335 H20 H 0.799959 0.605599 -0.027982 H9 H 0.772481 0.612926 0.213669 H21 H 0.581572 0.979437 -0.553314 H10 H 0.467287 0.614184 -0.599946 H22 H 0.952982 0.686968 -0.357591 H11 H 0.854215 0.800243 -0.451581 H23 H 0.807023 0.637526 -0.488976 H12 H 0.903743 0.791409 -0.157083 H24 H 0.857044 0.630403 -0.194075 #END data_7 _total_energy -94.36 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 13.869800 _cell_length_b 15.234200 _cell_length_c 6.842000 _cell_angle_alpha 64.069753 _cell_angle_beta 65.605301 _cell_angle_gamma 82.501700 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348593 0.357375 0.859403 C13 C 0.380813 0.261749 0.933446 C2 C 0.453348 0.229227 0.768260 C14 C 0.495236 0.292121 0.525416 C3 C 0.461859 0.387946 0.452233 C15 C 0.389305 0.420153 0.618041 C4 C 0.542763 0.146125 0.411695 C16 C 0.706185 0.078028 0.479180 C5 C 0.688430 0.258759 0.332861 C17 C 0.577188 0.252082 0.340545 C6 C 0.653311 0.277937 -0.106528 C18 C 0.583749 0.316537 0.076474 N1 N 0.607506 0.070616 0.477409 N3 N 0.740662 0.173565 0.405353 O1 O 0.735340 0.338694 0.238053 O4 O 0.759004 0.007840 0.532782 O2 O 0.466162 0.130587 0.383726 H13 H 0.292012 0.382582 0.988367 H1 H 0.349517 0.211580 1.120973 H14 H 0.476350 0.154114 0.830231 H2 H 0.491574 0.437965 0.265052 H15 H 0.364714 0.494890 0.556883 H3 H 0.584659 0.003076 0.509405 H16 H 0.816499 0.182319 0.383934 H4 H 0.651704 0.326501 -0.279929 H17 H 0.624620 0.204652 -0.059482 H5 H 0.736329 0.275762 -0.127806 H18 H 0.501958 0.320399 0.089514 H6 H 0.612495 0.390756 0.021912 C19 C 0.132664 0.543044 0.616543 C7 C 0.111484 0.473762 0.848518 C20 C 0.092462 0.374914 0.913685 C8 C 0.094627 0.343568 0.747116 C21 C 0.115230 0.413776 0.514662 C9 C 0.134211 0.512546 0.450278 C22 C 0.067124 0.158940 1.069269 C10 C 0.239989 0.089604 0.907433 C23 C 0.156971 0.198253 0.628659 C11 C 0.071460 0.228989 0.817400 C24 C -0.079309 0.122142 0.869788 C12 C -0.040873 0.223736 0.812046 N4 N 0.153627 0.103182 1.088084 N2 N 0.235750 0.139120 0.685346 O5 O 0.155413 0.224590 0.433690 O3 O 0.310865 0.036743 0.941794 O6 O -0.010614 0.151936 1.247842 H7 H 0.147423 0.620056 0.566087 H19 H 0.109490 0.496272 0.980933 H8 H 0.075081 0.322535 1.096103 H20 H 0.115808 0.392025 0.382467 H9 H 0.150133 0.565631 0.268681 H21 H 0.149546 0.060923 1.255246 H10 H 0.292545 0.123493 0.554017 H22 H -0.157530 0.125819 0.863080 H11 H -0.087847 0.069051 1.048530 H23 H -0.025656 0.094586 0.741261 H12 H -0.097312 0.250537 0.939297 H24 H -0.035774 0.275806 0.635264 #END data_8 _total_energy -94.30 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 14.299900 _cell_length_b 10.431900 _cell_length_c 9.086400 _cell_angle_alpha 74.006168 _cell_angle_beta 69.524600 _cell_angle_gamma 71.501502 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662569 0.478004 0.851721 C13 C 0.732850 0.508428 0.703173 C2 C 0.740164 0.454586 0.573522 C14 C 0.676841 0.369429 0.590248 C3 C 0.606885 0.338525 0.740302 C15 C 0.599848 0.392589 0.869629 C4 C 0.598062 0.396527 0.369202 C16 C 0.506264 0.209782 0.442343 C5 C 0.674294 0.154534 0.501972 C17 C 0.684109 0.305213 0.443997 C6 C 0.807207 0.233015 0.169247 C18 C 0.792180 0.302525 0.306612 N1 N 0.517422 0.343684 0.379311 N3 N 0.587105 0.122481 0.500676 O1 O 0.746404 0.062767 0.534023 O4 O 0.434203 0.171460 0.441689 O2 O 0.605535 0.509921 0.288702 H13 H 0.657019 0.519989 0.952665 H1 H 0.782747 0.574398 0.687151 H14 H 0.796263 0.478699 0.459494 H2 H 0.557910 0.271128 0.757772 H15 H 0.544861 0.367230 0.984844 H3 H 0.464558 0.406445 0.322628 H16 H 0.585880 0.021304 0.533932 H4 H 0.882907 0.235983 0.082454 H17 H 0.749057 0.285847 0.105257 H5 H 0.804853 0.124558 0.211365 H18 H 0.797609 0.409543 0.260647 H6 H 0.852822 0.249949 0.365638 C19 C 0.065716 0.332206 0.628600 C7 C 0.160112 0.234626 0.605924 C20 C 0.207621 0.181554 0.728322 C8 C 0.161169 0.225070 0.876143 C21 C 0.066600 0.323941 0.897594 C9 C 0.019370 0.376735 0.774868 C22 C 0.248368 -0.007280 1.032207 C10 C 0.108631 -0.045738 1.286455 C23 C 0.142122 0.188807 1.184019 C11 C 0.215072 0.152333 1.019889 C24 C 0.377484 0.152147 1.091449 C12 C 0.313763 0.210558 0.972553 N4 N 0.187854 -0.086990 1.153875 N2 N 0.090737 0.092239 1.292648 O5 O 0.129039 0.300164 1.217566 O3 O 0.061667 -0.124155 1.390112 O6 O 0.325362 -0.062172 0.937045 H7 H 0.028823 0.373510 0.533048 H19 H 0.197647 0.199112 0.492324 H8 H 0.281643 0.106690 0.707097 H20 H 0.029438 0.361343 1.009831 H9 H -0.054069 0.453268 0.794478 H21 H 0.209018 -0.189873 1.153681 H10 H 0.039931 0.122208 1.395286 H22 H 0.443721 0.197933 1.049909 H11 H 0.407803 0.040332 1.102261 H23 H 0.332636 0.176129 1.210387 H12 H 0.361159 0.188309 0.853936 H24 H 0.286792 0.322681 0.960925 #END data_9 _total_energy -94.26 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 6.932600 _cell_length_b 27.969600 _cell_length_c 12.517400 _cell_angle_alpha 90.000000 _cell_angle_beta 96.969797 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/a' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962112 0.774253 0.006639 C13 C 0.962693 0.766267 -0.103450 C2 C 0.965333 0.719694 -0.143820 C14 C 0.966873 0.680174 -0.074531 C3 C 0.967677 0.688503 0.036144 C15 C 0.965036 0.735150 0.076166 C4 C 0.751038 0.610730 -0.138833 C16 C 0.784364 0.551807 0.012666 C5 C 1.083639 0.591993 -0.036613 C17 C 0.966008 0.625910 -0.118858 C6 C 1.074022 0.572057 -0.275833 C18 C 1.061414 0.622356 -0.229056 N1 N 0.679455 0.577936 -0.069585 N3 N 0.983458 0.560813 0.023849 O1 O 1.261047 0.590723 -0.028880 O4 O 0.709745 0.522628 0.067395 O2 O 0.646485 0.625338 -0.217755 H13 H 0.960160 0.810582 0.037969 H1 H 0.961306 0.796353 -0.158864 H14 H 0.967739 0.714431 -0.229756 H2 H 0.971929 0.658665 0.092102 H15 H 0.965501 0.740686 0.162371 H3 H 0.536568 0.568923 -0.086183 H16 H 1.065901 0.539110 0.076500 H4 H 1.143200 0.573781 -0.350123 H17 H 0.929666 0.556136 -0.296485 H5 H 1.162260 0.548152 -0.220133 H18 H 0.976932 0.645787 -0.287415 H6 H 1.207088 0.637884 -0.211858 C19 C 0.253832 0.722123 0.501198 C7 C 0.365951 0.690640 0.569551 C20 C 0.482886 0.656358 0.527614 C8 C 0.489225 0.652895 0.416181 C21 C 0.377135 0.684912 0.348055 C9 C 0.260408 0.719132 0.390342 C22 C 0.570206 0.562484 0.418912 C10 C 0.369684 0.538733 0.247382 C23 C 0.593380 0.608832 0.245322 C11 C 0.623678 0.611561 0.370879 C24 C 0.991238 0.589113 0.378686 C12 C 0.842182 0.625280 0.409917 N4 N 0.434181 0.534174 0.356737 N2 N 0.455358 0.576547 0.198073 O5 O 0.677702 0.635461 0.188959 O3 O 0.253927 0.511232 0.198652 O6 O 0.634881 0.549823 0.509711 H7 H 0.162870 0.748842 0.534018 H19 H 0.363331 0.692588 0.656311 H8 H 0.570367 0.632574 0.582639 H20 H 0.381227 0.683632 0.261502 H9 H 0.174562 0.743541 0.335804 H21 H 0.387824 0.504339 0.392727 H10 H 0.424714 0.578103 0.116464 H22 H 1.138390 0.601395 0.408452 H11 H 0.971845 0.553846 0.414305 H23 H 0.984036 0.585229 0.291053 H12 H 0.856063 0.629395 0.497618 H24 H 0.868135 0.660444 0.375662 #END data_10 _total_energy -94.24 kJ/mol _symmetry_space_group_name_H-M 'P21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 12.836900 _cell_length_b 7.316400 _cell_length_c 13.173000 _cell_angle_alpha 90.000000 _cell_angle_beta 73.225500 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335002 0.728652 0.775436 C2 C 0.415941 0.646392 0.811390 C3 C 0.391154 0.498216 0.881289 C4 C 0.284668 0.429254 0.916286 C5 C 0.203593 0.513559 0.880360 C6 C 0.228749 0.661704 0.810458 C7 C 0.146966 0.162390 1.003592 C8 C 0.071917 0.226518 1.197606 C9 C 0.262784 0.322483 1.104974 C10 C 0.257617 0.256846 0.995754 C11 C 0.337853 -0.062922 1.028931 C12 C 0.348944 0.100692 0.954160 N1 N 0.066073 0.159030 1.100497 N2 N 0.171931 0.305370 1.193174 O1 O 0.350310 0.368853 1.116142 O2 O -0.002278 0.212449 1.279509 O3 O 0.136308 0.073022 0.928804 H1 H 0.354452 0.844182 0.721006 H2 H 0.499222 0.697300 0.785274 H3 H 0.455428 0.437743 0.908983 H4 H 0.119988 0.465175 0.907305 H5 H 0.164425 0.724683 0.783606 H6 H -0.002185 0.085875 1.103152 H7 H 0.182129 0.340671 1.264507 H8 H 0.402168 -0.162764 0.994419 H9 H 0.259575 -0.132859 1.041176 H10 H 0.346608 -0.022383 1.106250 H11 H 0.342779 0.055621 0.876736 H12 H 0.428895 0.164928 0.941128 #END data_11 _total_energy -94.23 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 13.671000 _cell_length_b 15.144900 _cell_length_c 6.778600 _cell_angle_alpha 98.936212 _cell_angle_beta 97.162500 _cell_angle_gamma 116.826200 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566038 0.612625 0.751466 C13 C 0.478187 0.518526 0.755581 C2 C 0.388881 0.513369 0.842874 C14 C 0.385774 0.602568 0.927286 C3 C 0.474829 0.696925 0.923862 C15 C 0.563966 0.701725 0.836408 C4 C 0.169583 0.499504 0.920485 C16 C 0.097496 0.600823 0.751983 C5 C 0.268147 0.693437 1.038842 C17 C 0.282709 0.596638 1.033752 C6 C 0.237864 0.586294 1.395281 C18 C 0.319944 0.589792 1.258536 N1 N 0.095457 0.510646 0.778496 N3 N 0.185548 0.687910 0.886685 O1 O 0.329530 0.773485 1.166109 O4 O 0.026677 0.603075 0.627155 O2 O 0.147414 0.415140 0.947412 H13 H 0.635602 0.616511 0.683478 H1 H 0.478622 0.448217 0.690839 H14 H 0.322053 0.439188 0.846039 H2 H 0.475765 0.767465 0.990880 H15 H 0.632036 0.775857 0.835398 H3 H 0.026407 0.445373 0.695374 H16 H 0.183272 0.754019 0.883742 H4 H 0.269329 0.580881 1.547597 H17 H 0.154501 0.519651 1.333702 H5 H 0.229000 0.655445 1.415999 H18 H 0.329469 0.521138 1.244933 H6 H 0.403190 0.655503 1.326362 C19 C 0.874240 0.751710 0.653346 C7 C 0.883957 0.817267 0.832918 C20 C 0.847014 0.889260 0.824999 C8 C 0.799253 0.896718 0.636696 C21 C 0.790509 0.831017 0.456720 C9 C 0.827573 0.759136 0.465358 C22 C 0.736356 1.023529 0.832919 C10 C 0.527401 0.921614 0.711625 C23 C 0.647100 0.937576 0.454499 C11 C 0.756878 0.982171 0.623996 C24 C 0.844823 1.162054 0.538246 C12 C 0.858763 1.069213 0.561729 N4 N 0.626406 0.981755 0.860523 N2 N 0.544819 0.903181 0.514631 O5 O 0.649045 0.928766 0.272887 O3 O 0.434156 0.890821 0.749216 O6 O 0.813972 1.087608 0.972122 H7 H 0.903134 0.695683 0.659785 H19 H 0.920617 0.812884 0.980934 H8 H 0.856580 0.940136 0.966885 H20 H 0.755523 0.835968 0.308241 H9 H 0.819766 0.708922 0.323570 H21 H 0.616186 1.004273 1.002597 H10 H 0.474135 0.867465 0.400345 H22 H 0.919044 1.217572 0.494725 H11 H 0.837173 1.200486 0.682047 H23 H 0.771365 1.141368 0.417947 H12 H 0.934326 1.092456 0.678887 H24 H 0.869211 1.033958 0.417558 #END data_12 _total_energy -94.18 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.969600 _cell_length_b 12.172800 _cell_length_c 9.976800 _cell_angle_alpha 90.140585 _cell_angle_beta 101.836100 _cell_angle_gamma 91.338699 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.706802 0.299416 0.599218 C13 C 0.679316 0.402457 0.540063 C2 C 0.725583 0.431005 0.421327 C14 C 0.800056 0.356558 0.359347 C3 C 0.828109 0.253406 0.420009 C15 C 0.781642 0.225212 0.538751 C4 C 0.795836 0.494528 0.152813 C16 C 0.643031 0.387585 -0.035266 C5 C 0.832905 0.290488 0.118626 C17 C 0.859824 0.388187 0.223141 C6 C 1.100316 0.440637 0.170542 C18 C 1.019228 0.407828 0.279511 N1 N 0.686749 0.482578 0.040937 N3 N 0.720636 0.296070 0.009696 O1 O 0.903970 0.209156 0.132956 O4 O 0.548560 0.385580 -0.134804 O2 O 0.835481 0.586181 0.196117 H13 H 0.670726 0.277327 0.691799 H1 H 0.621583 0.461609 0.586172 H14 H 0.704032 0.512193 0.378046 H2 H 0.887402 0.194574 0.375690 H15 H 0.804594 0.144611 0.583818 H3 H 0.640235 0.552830 0.002974 H16 H 0.699228 0.228096 -0.051418 H4 H 1.209316 0.451257 0.218315 H17 H 1.066272 0.518847 0.122241 H5 H 1.092398 0.377252 0.090724 H18 H 1.031905 0.471165 0.359737 H6 H 1.057753 0.331058 0.328554 C19 C 0.234877 0.206970 0.554310 C7 C 0.160416 0.125690 0.469466 C20 C 0.198376 0.095702 0.347306 C8 C 0.312095 0.146478 0.308012 C21 C 0.385841 0.228671 0.393398 C9 C 0.347519 0.258403 0.515471 C22 C 0.320554 0.214901 0.071094 C10 C 0.133871 0.111208 -0.088596 C23 C 0.286954 0.008090 0.096481 C11 C 0.357353 0.115124 0.168302 C24 C 0.586204 0.022112 0.296753 C12 C 0.520382 0.102793 0.186607 N4 N 0.209370 0.205836 -0.039118 N2 N 0.178666 0.016797 -0.015915 O5 O 0.327943 -0.082357 0.136440 O3 O 0.040283 0.110483 -0.188922 O6 O 0.390024 0.299775 0.089543 H7 H 0.205108 0.230279 0.649440 H19 H 0.071849 0.085003 0.497812 H8 H 0.137851 0.032960 0.282334 H20 H 0.473137 0.270764 0.364770 H9 H 0.406482 0.322354 0.580083 H21 H 0.187288 0.274125 -0.097568 H10 H 0.133823 -0.055015 -0.057175 H22 H 0.696892 0.019832 0.300278 H11 H 0.544563 -0.061765 0.274918 H23 H 0.572662 0.046880 0.398882 H12 H 0.538581 0.077712 0.086357 H24 H 0.566384 0.185207 0.209029 #END data_13 _total_energy -94.14 kJ/mol _symmetry_space_group_name_H-M 'P212121' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 16.930300 _cell_length_b 9.793100 _cell_length_c 7.052700 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285891 0.700072 0.052614 C2 C 0.365156 0.702952 -0.002052 C3 C 0.409155 0.582275 -0.010989 C4 C 0.374420 0.456215 0.034248 C5 C 0.294851 0.454302 0.090389 C6 C 0.251071 0.575226 0.099128 C7 C 0.383057 0.201663 -0.057336 C8 C 0.336483 0.094706 0.244780 C9 C 0.431899 0.289357 0.262582 C10 C 0.425446 0.319151 0.048479 C11 C 0.562908 0.201962 -0.015109 C12 C 0.512694 0.331135 -0.034925 N1 N 0.339287 0.108069 0.048218 N2 N 0.383934 0.188227 0.340649 O1 O 0.479528 0.349834 0.362193 O2 O 0.298130 0.006491 0.325143 O3 O 0.389278 0.187791 -0.228953 H1 H 0.251695 0.794225 0.059591 H2 H 0.393416 0.799508 -0.038056 H3 H 0.471010 0.587432 -0.052105 H4 H 0.266578 0.358553 0.129203 H5 H 0.189384 0.571075 0.142904 H6 H 0.311035 0.033412 -0.026088 H7 H 0.388768 0.172976 0.483064 H8 H 0.621618 0.219897 -0.076361 H9 H 0.536708 0.115254 -0.090968 H10 H 0.571474 0.173553 0.133981 H11 H 0.506853 0.359181 -0.184764 H12 H 0.541261 0.416867 0.037826 #END data_14 _total_energy -94.12 kJ/mol _symmetry_space_group_name_H-M 'P212121' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 19.887100 _cell_length_b 9.019100 _cell_length_c 6.352500 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905928 0.668979 0.141471 C2 C 0.876911 0.691713 -0.056077 C3 C 0.861723 0.835044 -0.125233 C4 C 0.875543 0.958510 0.002289 C5 C 0.904288 0.934642 0.201327 C6 C 0.919394 0.791118 0.269835 C7 C 0.863811 1.249079 0.083800 C8 C 0.750780 1.343570 -0.025337 C9 C 0.805209 1.145338 -0.241814 C10 C 0.866116 1.127926 -0.089454 C11 C 0.943317 1.308248 -0.311885 C12 C 0.934154 1.152061 -0.222191 N1 N 0.807211 1.339112 0.104501 N2 N 0.753649 1.244282 -0.193131 O1 O 0.805599 1.081607 -0.411660 O2 O 0.704257 1.429738 0.001366 O3 O 0.913881 1.273301 0.190013 H1 H 0.917703 0.557191 0.195166 H2 H 0.865775 0.597678 -0.158023 H3 H 0.838500 0.849672 -0.278877 H4 H 0.914624 1.027808 0.305152 H5 H 0.941754 0.775468 0.424873 H6 H 0.809386 1.419563 0.216857 H7 H 0.716131 1.254462 -0.301370 H8 H 0.990290 1.313329 -0.402425 H9 H 0.946729 1.391865 -0.186859 H10 H 0.902257 1.338433 -0.418998 H11 H 0.976709 1.123351 -0.120343 H12 H 0.932697 1.070471 -0.350051 #END data_15 _total_energy -94.08 kJ/mol 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 24.710300 _cell_length_b 14.707800 _cell_length_c 6.843000 _cell_angle_alpha 90.000000 _cell_angle_beta 74.759698 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367877 0.745849 0.181580 C13 C 0.350285 0.792720 0.364825 C2 C 0.319362 0.873116 0.377047 C14 C 0.305325 0.907949 0.205663 C3 C 0.323513 0.860754 0.021638 C15 C 0.354424 0.780391 0.010128 C4 C 0.214059 0.993364 0.383713 C16 C 0.158807 1.000206 0.125676 C5 C 0.261378 1.035732 0.016932 C17 C 0.270969 1.003737 0.223017 C6 C 0.280912 1.174130 0.324985 C18 C 0.307559 1.079464 0.296875 N1 N 0.165128 0.985900 0.319733 N3 N 0.208387 1.024621 -0.015528 O1 O 0.299087 1.070985 -0.113289 O4 O 0.113736 0.994810 0.084742 O2 O 0.211649 0.992694 0.564450 H13 H 0.391999 0.683227 0.172315 H1 H 0.360604 0.767000 0.500002 H14 H 0.306649 0.908839 0.521061 H2 H 0.314073 0.886742 -0.114555 H15 H 0.368013 0.744947 -0.134384 H3 H 0.128818 0.976190 0.429847 H16 H 0.204133 1.043626 -0.153887 H4 H 0.308833 1.221761 0.374585 H17 H 0.240697 1.174273 0.441140 H5 H 0.274366 1.200626 0.183038 H18 H 0.314980 1.055712 0.439479 H6 H 0.348304 1.081791 0.184078 C19 C 0.428482 0.983458 0.764518 C7 C 0.454474 0.939790 0.896824 C20 C 0.487080 0.862063 0.835226 C8 C 0.494140 0.826438 0.639734 C21 C 0.468202 0.871114 0.507119 C9 C 0.435626 0.948822 0.569368 C22 C 0.550480 0.687566 0.736895 C10 C 0.473796 0.572472 0.776363 C23 C 0.497750 0.669256 0.464783 C11 C 0.532461 0.736387 0.560472 C24 C 0.628238 0.700076 0.296661 C12 C 0.585919 0.773142 0.397007 N4 N 0.515709 0.618378 0.838582 N2 N 0.467511 0.601654 0.589862 O5 O 0.493663 0.677842 0.291545 O3 O 0.446451 0.510512 0.872908 O6 O 0.591082 0.711667 0.794341 H7 H 0.403103 1.044058 0.812734 H19 H 0.449569 0.966079 1.049401 H8 H 0.507354 0.829848 0.940443 H20 H 0.473582 0.846043 0.353650 H9 H 0.415869 0.982236 0.463736 H21 H 0.524778 0.592994 0.964837 H10 H 0.440870 0.563860 0.531777 H22 H 0.663657 0.731977 0.186829 H11 H 0.645308 0.664024 0.407627 H23 H 0.609652 0.650333 0.213853 H12 H 0.605970 0.823190 0.473970 H24 H 0.570686 0.809645 0.282230 #END data_16 _total_energy -94.04 kJ/mol 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 17.973500 _cell_length_b 7.288500 _cell_length_c 18.484400 _cell_angle_alpha 90.000000 _cell_angle_beta 78.777799 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445801 0.719879 0.625484 C13 C 0.447107 0.685233 0.550947 C2 C 0.400114 0.550733 0.529810 C14 C 0.350692 0.448642 0.583079 C3 C 0.350110 0.483396 0.657911 C15 C 0.397206 0.618032 0.678796 C4 C 0.320071 0.234196 0.476502 C16 C 0.211108 0.407756 0.443871 C5 C 0.216074 0.365101 0.577152 C17 C 0.297317 0.288679 0.559725 C6 C 0.251947 -0.051300 0.590267 C18 C 0.303031 0.105868 0.605928 N1 N 0.278826 0.309680 0.427259 N3 N 0.183771 0.429340 0.519257 O1 O 0.179873 0.369480 0.640385 O4 O 0.177611 0.464148 0.396896 O2 O 0.372034 0.127582 0.454404 H13 H 0.482491 0.824682 0.641850 H1 H 0.484903 0.762799 0.508569 H14 H 0.402760 0.525091 0.471386 H2 H 0.313338 0.404657 0.700493 H15 H 0.395661 0.642603 0.737221 H3 H 0.296527 0.277181 0.373026 H16 H 0.131017 0.485523 0.533216 H4 H 0.260604 -0.171326 0.623549 H17 H 0.265193 -0.093412 0.532186 H5 H 0.191680 -0.014516 0.604847 H18 H 0.362691 0.063737 0.592734 H6 H 0.289951 0.141809 0.664632 C19 C 0.542931 0.811482 0.274325 C7 C 0.567988 0.745990 0.202728 C20 C 0.522936 0.625906 0.170811 C8 C 0.451909 0.568711 0.210207 C21 C 0.426891 0.636213 0.281977 C9 C 0.472125 0.756273 0.313671 C22 C 0.426625 0.402109 0.089699 C10 C 0.484479 0.095448 0.104289 C23 C 0.404743 0.243005 0.215038 C11 C 0.399933 0.426546 0.174698 C24 C 0.260263 0.376943 0.154088 C12 C 0.314098 0.495358 0.189052 N4 N 0.470134 0.248633 0.064043 N2 N 0.450131 0.103202 0.178600 O5 O 0.368877 0.218522 0.277592 O3 O 0.521540 -0.035821 0.076573 O6 O 0.409313 0.512512 0.046007 H7 H 0.578092 0.905141 0.299087 H19 H 0.622931 0.788225 0.171058 H8 H 0.543404 0.578338 0.114691 H20 H 0.371640 0.596765 0.313497 H9 H 0.451492 0.806616 0.369488 H21 H 0.488593 0.239499 0.008445 H10 H 0.453769 -0.013716 0.207915 H22 H 0.202865 0.435096 0.167031 H11 H 0.277351 0.372531 0.093794 H23 H 0.256843 0.236167 0.175526 H12 H 0.314888 0.636254 0.168142 H24 H 0.294592 0.501317 0.249010 #END data_17 _total_energy -93.93 kJ/mol _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 x,1/2-y,1/2+z 8 1/2-x,1/2+y,z _cell_length_a 27.953900 _cell_length_b 10.198000 _cell_length_c 8.188000 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259707 0.162446 0.516794 C2 C 0.276479 0.037908 0.558590 C3 C 0.318444 -0.011234 0.488643 C4 C 0.344500 0.063797 0.375652 C5 C 0.327203 0.188546 0.333382 C6 C 0.285225 0.237295 0.403634 C7 C 0.421850 0.107216 0.196780 C8 C 0.395412 0.026849 -0.077425 C9 C 0.372798 -0.102734 0.170267 C10 C 0.391314 0.002497 0.288857 C11 C 0.468890 -0.136181 0.348940 C12 C 0.426058 -0.062670 0.420840 N1 N 0.418495 0.114103 0.027126 N2 N 0.373655 -0.077804 0.002889 O1 O 0.358794 -0.208715 0.221097 O2 O 0.395582 0.038610 -0.225728 O3 O 0.449444 0.179233 0.270091 H1 H 0.226982 0.200574 0.571360 H2 H 0.256920 -0.022137 0.646136 H3 H 0.330493 -0.109070 0.521983 H4 H 0.346159 0.248230 0.244306 H5 H 0.272560 0.334465 0.368992 H6 H 0.438393 0.184752 -0.028785 H7 H 0.360314 -0.149398 -0.070981 H8 H 0.491037 -0.175465 0.448289 H9 H 0.491700 -0.071415 0.275522 H10 H 0.457577 -0.219449 0.273369 H11 H 0.438399 0.017722 0.499140 H12 H 0.404630 -0.128766 0.497008 #END data_18 _total_energy -93.85 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 7.039500 _cell_length_b 27.933700 _cell_length_c 12.056800 _cell_angle_alpha 90.000000 _cell_angle_beta 85.910202 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.534730 0.735744 0.144930 C13 C 0.565159 0.687770 0.170987 C2 C 0.511584 0.651376 0.099936 C14 C 0.426868 0.662414 0.001112 C3 C 0.395511 0.710731 -0.024102 C15 C 0.449324 0.747005 0.047195 C4 C 0.398841 0.568468 -0.044628 C16 C 0.585416 0.555961 -0.226789 C5 C 0.385329 0.629681 -0.200988 C17 C 0.338584 0.620290 -0.075168 C6 C -0.011182 0.590681 -0.106278 C18 C 0.115011 0.624433 -0.043736 N1 N 0.523160 0.543258 -0.118496 N3 N 0.510809 0.599217 -0.261407 O1 O 0.308887 0.662583 -0.247706 O4 O 0.690366 0.530794 -0.286918 O2 O 0.333861 0.549469 0.041210 H13 H 0.576481 0.764048 0.200428 H1 H 0.630865 0.678290 0.247149 H14 H 0.535051 0.614270 0.122685 H2 H 0.327471 0.720421 -0.099151 H15 H 0.423679 0.784232 0.025747 H3 H 0.561167 0.509843 -0.094456 H16 H 0.539660 0.607264 -0.343292 H4 H -0.161028 0.596311 -0.077562 H17 H 0.022275 0.552974 -0.091153 H5 H 0.001895 0.597399 -0.196163 H18 H 0.095346 0.617804 0.045976 H6 H 0.075166 0.661767 -0.057932 C19 C 0.944693 0.765416 0.309358 C7 C 1.032633 0.732659 0.234743 C20 C 1.061768 0.685298 0.267067 C8 C 1.002714 0.669824 0.374862 C21 C 0.915630 0.703055 0.449641 C9 C 0.886777 0.750385 0.416964 C22 C 1.137726 0.583527 0.322679 C10 C 0.849295 0.551034 0.238915 C23 C 0.806395 0.595805 0.418663 C11 C 1.014844 0.613984 0.409721 C24 C 1.125856 0.557453 0.566488 C12 C 1.107299 0.609000 0.525637 N4 N 1.044203 0.559112 0.241692 N2 N 0.741350 0.570338 0.329434 O5 O 0.698899 0.604100 0.500552 O3 O 0.780272 0.527863 0.165993 O6 O 1.311119 0.581416 0.323181 H7 H 0.922197 0.802316 0.284054 H19 H 1.079543 0.743800 0.150586 H8 H 1.132352 0.660617 0.207746 H20 H 0.870981 0.692374 0.534269 H9 H 0.818674 0.775494 0.476479 H21 H 1.128123 0.541732 0.182250 H10 H 0.600801 0.561278 0.335019 H22 H 1.191731 0.557390 0.646333 H11 H 1.216693 0.535841 0.508143 H23 H 0.986522 0.539973 0.580015 H12 H 1.247907 0.625974 0.515680 H24 H 1.020151 0.630067 0.586803 #END data_19 _total_energy -93.76 kJ/mol _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 x,1/2-y,1/2+z 8 1/2-x,1/2+y,z _cell_length_a 24.590900 _cell_length_b 14.071000 _cell_length_c 6.856800 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785993 0.143571 0.261215 C2 C 0.764205 0.111952 0.084677 C3 C 0.709115 0.088300 0.070583 C4 C 0.674730 0.096183 0.233296 C5 C 0.697035 0.127378 0.410626 C6 C 0.752144 0.150954 0.424052 C7 C 0.583680 0.049951 0.417386 C8 C 0.592921 -0.126449 0.385845 C9 C 0.603753 -0.026047 0.087232 C10 C 0.610227 0.066433 0.212786 C11 C 0.523106 0.146968 0.067989 C12 C 0.584210 0.154933 0.107222 N1 N 0.584047 -0.042685 0.489446 N2 N 0.602390 -0.112162 0.187664 O1 O 0.604089 -0.025316 -0.091055 O2 O 0.590798 -0.205094 0.460436 O3 O 0.567002 0.115116 0.519014 H1 H 0.828937 0.161925 0.271963 H2 H 0.790052 0.105343 -0.043719 H3 H 0.693261 0.062924 -0.068063 H4 H 0.671657 0.132819 0.540083 H5 H 0.768482 0.175105 0.563248 H6 H 0.572101 -0.051343 0.630600 H7 H 0.604038 -0.172305 0.105155 H8 H 0.508779 0.211673 -0.005246 H9 H 0.499811 0.139647 0.203643 H10 H 0.513621 0.086762 -0.027891 H11 H 0.592655 0.217029 0.198936 H12 H 0.606325 0.164701 -0.030167 #END data_20 _total_energy -93.75 kJ/mol _symmetry_space_group_name_H-M 'P21/n' 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 15.695200 _cell_length_b 7.636100 _cell_length_c 9.915500 _cell_angle_alpha 90.000000 _cell_angle_beta 82.720699 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.793276 -0.025694 0.823315 C2 C 0.835910 0.091900 0.899335 C3 C 0.789787 0.195739 0.999418 C4 C 0.699946 0.183270 1.025483 C5 C 0.657504 0.065618 0.947942 C6 C 0.703887 -0.037961 0.847958 C7 C 0.699713 0.342381 1.264514 C8 C 0.606831 0.159512 1.433351 C9 C 0.558946 0.213723 1.205754 C10 C 0.645588 0.301660 1.146614 C11 C 0.577649 0.617758 1.161095 C12 C 0.626027 0.478059 1.070886 N1 N 0.679145 0.260256 1.389990 N2 N 0.550476 0.142656 1.336273 O1 O 0.498271 0.210915 1.139696 O2 O 0.592782 0.096821 1.547194 O3 O 0.758380 0.448642 1.248283 H1 H 0.829316 -0.106451 0.745319 H2 H 0.905607 0.103823 0.881111 H3 H 0.824429 0.287605 1.056276 H4 H 0.587854 0.054892 0.964216 H5 H 0.669495 -0.128443 0.789227 H6 H 0.717472 0.288284 1.462737 H7 H 0.493435 0.083537 1.369217 H8 H 0.567365 0.733677 1.099684 H9 H 0.614081 0.660193 1.242713 H10 H 0.514250 0.571284 1.206318 H11 H 0.688061 0.529506 1.024242 H12 H 0.589279 0.441546 0.988230 #END data_21 _total_energy -93.65 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 14.949700 _cell_length_b 6.900800 _cell_length_c 12.540400 _cell_angle_alpha 84.612133 _cell_angle_beta 87.672600 _cell_angle_gamma 66.851798 loop__atom_type_symbol _atom_type_radius_bond C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 N 0.680000 N 0.680000 O 0.680000 O 0.680000 O 0.680000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 C 0.680000 N 0.680000 N 0.680000 O 0.680000 O 0.680000 O 0.680000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 H 0.230000 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448742 0.289251 0.089464 C13 C 0.460327 0.269430 -0.020566 C2 C 0.395387 0.216852 -0.076980 C14 C 0.317330 0.183704 -0.024128 C3 C 0.306591 0.202448 0.086661 C15 C 0.371706 0.255059 0.142749 C4 C 0.249852 0.151550 -0.211670 C16 C 0.097692 0.479893 -0.231765 C5 C 0.133660 0.269255 -0.053750 C17 C 0.238812 0.126926 -0.087376 C6 C 0.189746 -0.195996 -0.096813 C18 C 0.260108 -0.113759 -0.050766 N1 N 0.184128 0.330677 -0.268843 N3 N 0.077920 0.438274 -0.124504 O1 O 0.099968 0.235036 0.033029 O4 O 0.042877 0.629067 -0.288807 O2 O 0.314666 0.017536 -0.258772 H13 H 0.499446 0.330131 0.133310 H1 H 0.520266 0.294612 -0.063405 H14 H 0.406573 0.200254 -0.162447 H2 H 0.247769 0.174491 0.130203 H15 H 0.361772 0.268906 0.228680 H3 H 0.196054 0.345972 -0.349173 H16 H 0.011135 0.533300 -0.097848 H4 H 0.209513 -0.362686 -0.067857 H17 H 0.192773 -0.187540 -0.184629 H5 H 0.114484 -0.108558 -0.071471 H18 H 0.334937 -0.207415 -0.074970 H6 H 0.257471 -0.129269 0.037001 C19 C 0.551945 0.633148 0.360486 C7 C 0.509035 0.486483 0.359268 C20 C 0.409317 0.546804 0.378413 C8 C 0.350571 0.755762 0.398861 C21 C 0.394386 0.901924 0.400704 C9 C 0.494141 0.840899 0.381518 C22 C 0.198134 0.644032 0.427448 C10 C 0.119922 0.760073 0.247156 C23 C 0.181477 0.998848 0.330868 C11 C 0.234411 0.829546 0.421634 C24 C 0.104135 1.026668 0.564411 C12 C 0.212136 0.927525 0.534890 N4 N 0.152320 0.619623 0.338034 N2 N 0.137085 0.943940 0.249753 O5 O 0.178023 1.178981 0.329727 O3 O 0.077618 0.728214 0.173806 O6 O 0.208811 0.523372 0.508198 H7 H 0.629687 0.585838 0.345605 H19 H 0.553071 0.323415 0.343463 H8 H 0.377837 0.429043 0.378102 H20 H 0.351137 1.064151 0.417975 H9 H 0.526430 0.957300 0.383263 H21 H 0.132874 0.493147 0.342911 H10 H 0.106359 1.057832 0.189191 H22 H 0.096073 1.086661 0.643786 H11 H 0.070381 0.910809 0.568324 H23 H 0.063540 1.160819 0.507497 H12 H 0.251325 0.797770 0.594546 H24 H 0.244559 1.045160 0.534352 #END data_22 _total_energy -93.65 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.031600 _cell_length_b 12.903500 _cell_length_c 12.503500 _cell_angle_alpha 115.696300 _cell_angle_beta 89.997700 _cell_angle_gamma 90.001798 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225404 0.205512 0.672038 C13 C 0.128939 0.222674 0.771262 C2 C 0.003034 0.305728 0.809438 C14 C -0.028924 0.373011 0.748571 C3 C 0.069405 0.355791 0.649393 C15 C 0.195185 0.272638 0.611533 C4 C -0.318590 0.416606 0.700836 C16 C -0.291046 0.561356 0.618613 C5 C -0.109075 0.580885 0.788727 C17 C -0.173584 0.467613 0.788210 C6 C -0.373199 0.595012 0.964959 C18 C -0.242231 0.499474 0.918883 N1 N -0.359411 0.464080 0.623109 N3 N -0.167908 0.614233 0.703446 O1 O -0.019388 0.645392 0.868992 O4 O -0.338403 0.598881 0.549498 O2 O -0.406529 0.341859 0.706576 H13 H 0.323535 0.140781 0.642451 H1 H 0.151218 0.171448 0.819909 H14 H -0.069229 0.318241 0.887697 H2 H 0.049478 0.407774 0.601458 H15 H 0.269697 0.260803 0.534225 H3 H -0.459948 0.429796 0.569661 H16 H -0.126504 0.691238 0.709544 H4 H -0.410476 0.610847 1.055228 H17 H -0.485830 0.571302 0.909829 H5 H -0.324629 0.676233 0.969310 H18 H -0.292576 0.420311 0.918458 H6 H -0.133061 0.524138 0.977305 C19 C 0.274617 0.705503 0.672051 C7 C 0.304833 0.772651 0.611547 C20 C 0.430612 0.855797 0.649407 C8 C 0.528940 0.873017 0.748575 C21 C 0.496984 0.805723 0.809441 C9 C 0.371072 0.722666 0.771265 C22 C 0.609087 1.080890 0.788751 C10 C 0.791048 1.061376 0.618630 C23 C 0.818606 0.916628 0.700837 C11 C 0.673599 0.967623 0.788214 C24 C 0.873202 1.095011 0.964966 C12 C 0.742237 0.999471 0.918889 N4 N 0.667909 1.114252 0.703475 N2 N 0.859424 0.964105 0.623118 O5 O 0.906547 0.841878 0.706571 O3 O 0.838403 1.098913 0.549521 O6 O 0.519400 1.145399 0.869026 H7 H 0.176477 0.640780 0.642455 H19 H 0.230311 0.760814 0.534247 H8 H 0.450537 0.907790 0.601480 H20 H 0.569248 0.818228 0.887683 H9 H 0.348794 0.671430 0.819905 H21 H 0.626503 1.191250 0.709576 H10 H 0.959952 0.929828 0.569661 H22 H 0.910469 1.110837 1.055239 H11 H 0.824630 1.176235 0.969331 H23 H 0.985833 1.071310 0.909847 H12 H 0.633066 1.024127 0.977319 H24 H 0.792583 0.920305 0.918449 #END data_23 _total_energy -93.60 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.975000 _cell_length_b 18.914100 _cell_length_c 10.612200 _cell_angle_alpha 68.588144 _cell_angle_beta 66.744699 _cell_angle_gamma 73.584900 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.706683 0.596320 0.606481 C13 C 0.488965 0.620042 0.660090 C2 C 0.398270 0.696018 0.607616 C14 C 0.524216 0.749670 0.499943 C3 C 0.743192 0.725511 0.447328 C15 C 0.833218 0.649474 0.500117 C4 C 0.198679 0.848010 0.429823 C16 C 0.320305 0.917436 0.168225 C5 C 0.563938 0.888102 0.308167 C17 C 0.416357 0.839661 0.447124 C6 C 0.269133 0.956036 0.557359 C18 C 0.382204 0.872649 0.575119 N1 N 0.174999 0.881601 0.294928 N3 N 0.508870 0.918248 0.183728 O1 O 0.720991 0.903509 0.310640 O4 O 0.283196 0.947516 0.055381 O2 O 0.046076 0.829434 0.535444 H13 H 0.777120 0.537097 0.647553 H1 H 0.387851 0.579447 0.743555 H14 H 0.228581 0.713246 0.652181 H2 H 0.845464 0.766000 0.365522 H15 H 1.003543 0.632096 0.457447 H3 H 0.028842 0.886315 0.289939 H16 H 0.610152 0.950125 0.096312 H4 H 0.253946 0.974338 0.648324 H17 H 0.108995 0.962531 0.555173 H5 H 0.357838 0.995488 0.459653 H18 H 0.293140 0.834845 0.675317 H6 H 0.539371 0.867466 0.580805 C19 C 0.949884 0.887105 0.923382 C7 C 0.823325 0.886013 0.850039 C20 C 0.730334 0.821415 0.888431 C8 C 0.762015 0.756677 1.001516 C21 C 0.890705 0.758016 1.074066 C9 C 0.983383 0.822743 1.035303 C22 C 0.506936 0.675265 1.209596 C10 C 0.721257 0.550680 1.303977 C23 C 0.822511 0.611726 1.039045 C11 C 0.651608 0.683262 1.053432 C24 C 0.390390 0.621283 1.016858 C12 C 0.508023 0.689275 0.962876 N4 N 0.557045 0.612603 1.318287 N2 N 0.845492 0.554527 1.162396 O5 O 0.922448 0.601584 0.921356 O3 O 0.749331 0.496873 1.405548 O6 O 0.339335 0.718988 1.236489 H7 H 1.022320 0.937491 0.893268 H19 H 0.796181 0.935586 0.761992 H8 H 0.634200 0.821700 0.828672 H20 H 0.921008 0.708310 1.160660 H9 H 1.082433 0.822423 1.093346 H21 H 0.452137 0.607918 1.419154 H10 H 0.954379 0.506792 1.147732 H22 H 0.295664 0.630540 0.948921 H11 H 0.281459 0.615138 1.126861 H23 H 0.499971 0.566999 1.012369 H12 H 0.395117 0.742942 0.964931 H24 H 0.611325 0.695307 0.851641 #END data_24 _total_energy -93.55 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 6.793600 _cell_length_b 30.366200 _cell_length_c 11.789200 _cell_angle_alpha 90.000000 _cell_angle_beta 100.215800 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.936853 0.683246 0.403802 C13 C 1.070081 0.676095 0.328070 C2 C 1.097693 0.633785 0.286816 C14 C 0.991681 0.597796 0.320491 C3 C 0.859071 0.605205 0.397309 C15 C 0.831927 0.647577 0.438344 C4 C 1.104012 0.549504 0.156413 C16 C 0.763057 0.539765 0.037802 C5 C 0.812416 0.523288 0.248876 C17 C 1.018569 0.547951 0.271321 C6 C 1.226912 0.478091 0.347862 C18 C 1.174805 0.525991 0.370092 N1 N 0.965438 0.550560 0.053933 N3 N 0.698903 0.526604 0.138456 O1 O 0.743750 0.504796 0.325337 O4 O 0.653851 0.540363 -0.056269 O2 O 1.282557 0.553231 0.154478 H13 H 0.915595 0.716241 0.435927 H1 H 1.153928 0.703501 0.300571 H14 H 1.203859 0.629013 0.228828 H2 H 0.777095 0.577900 0.426443 H15 H 0.727984 0.652492 0.497805 H3 H 1.020725 0.556384 -0.019530 H16 H 0.556650 0.514666 0.127631 H4 H 1.337788 0.465909 0.420291 H17 H 1.292547 0.474832 0.269671 H5 H 1.095522 0.456562 0.340363 H18 H 1.309552 0.546520 0.380268 H6 H 1.114591 0.528442 0.450214 C19 C 0.636306 0.708052 0.120769 C7 C 0.555744 0.735154 0.028460 C20 C 0.419518 0.718314 -0.064306 C8 C 0.361821 0.673868 -0.066462 C21 C 0.442409 0.646902 0.027059 C9 C 0.578588 0.663889 0.119652 C22 C 0.183833 0.680919 -0.285242 C10 C 0.342036 0.620433 -0.381800 C23 C 0.228041 0.604265 -0.195670 C11 C 0.193363 0.654133 -0.171496 C24 C -0.195819 0.644479 -0.206085 C12 C -0.009047 0.659809 -0.123170 N4 N 0.273680 0.663327 -0.372655 N2 N 0.314089 0.593246 -0.290788 O5 O 0.185102 0.575392 -0.132016 O3 O 0.413558 0.607518 -0.463715 O6 O 0.103423 0.717044 -0.297527 H7 H 0.742378 0.721240 0.193022 H19 H 0.598369 0.769747 0.028084 H8 H 0.357373 0.740219 -0.134593 H20 H 0.398303 0.612506 0.028811 H9 H 0.639225 0.642289 0.191170 H21 H 0.275193 0.682809 -0.442849 H10 H 0.345557 0.560795 -0.300299 H22 H -0.328398 0.649451 -0.166195 H11 H -0.218942 0.663296 -0.286824 H23 H -0.188597 0.609301 -0.226218 H12 H -0.022604 0.694729 -0.102157 H24 H 0.007422 0.641292 -0.042201 #END data_25 _total_energy -93.41 kJ/mol _symmetry_space_group_name_H-M 'P21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 10.039900 _cell_length_b 11.828600 _cell_length_c 10.235600 _cell_angle_alpha 90.000000 _cell_angle_beta 92.550699 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041928 0.266328 0.119389 C2 C -0.008105 0.160538 0.081647 C3 C -0.121176 0.116536 0.138357 C4 C -0.186559 0.177984 0.233860 C5 C -0.135073 0.283931 0.271959 C6 C -0.021971 0.327609 0.214979 C7 C -0.365565 0.012089 0.249301 C8 C -0.569872 0.110631 0.158599 C9 C -0.422956 0.211138 0.324778 C10 C -0.309142 0.122754 0.313661 C11 C -0.330557 0.038452 0.551265 C12 C -0.240796 0.093891 0.452625 N1 N -0.481423 0.020017 0.169567 N2 N -0.533887 0.201965 0.238555 O1 O -0.415123 0.288915 0.403397 O2 O -0.671589 0.108717 0.088797 O3 O -0.309062 -0.078881 0.263925 H1 H 0.130097 0.300470 0.075141 H2 H 0.040801 0.111287 0.007614 H3 H -0.157361 0.033445 0.108227 H4 H -0.182219 0.332814 0.347156 H5 H 0.015993 0.410087 0.246083 H6 H -0.511338 -0.051688 0.121573 H7 H -0.602684 0.265100 0.241698 H8 H -0.273115 0.023122 0.643337 H9 H -0.368816 -0.043510 0.516171 H10 H -0.415032 0.092868 0.573781 H11 H -0.155459 0.039104 0.434618 H12 H -0.201194 0.174036 0.491619 #END data_26 _total_energy -93.27 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 6.878000 _cell_length_b 28.906800 _cell_length_c 11.713000 _cell_angle_alpha 90.000000 _cell_angle_beta 98.409600 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/a' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459919 0.197183 0.406130 C13 C 0.604206 0.186661 0.337807 C2 C 0.622543 0.141695 0.296680 C14 C 0.496036 0.106402 0.323034 C3 C 0.352253 0.117180 0.392463 C15 C 0.334437 0.162196 0.433405 C4 C 0.605212 0.053177 0.159476 C16 C 0.274540 0.038704 0.044770 C5 C 0.318066 0.026405 0.258421 C17 C 0.519270 0.053021 0.276007 C6 C 0.726640 -0.019590 0.356164 C18 C 0.672601 0.030926 0.374949 N1 N 0.472032 0.051335 0.057710 N3 N 0.209562 0.026867 0.148150 O1 O 0.250167 0.008409 0.338412 O4 O 0.170062 0.036716 -0.048731 O2 O 0.780759 0.057875 0.155588 H13 H 0.445902 0.232237 0.438166 H1 H 0.704013 0.213464 0.316071 H14 H 0.737426 0.134283 0.244597 H2 H 0.254019 0.090454 0.415907 H15 H 0.221539 0.169717 0.487039 H3 H 0.528284 0.056050 -0.017218 H16 H 0.071287 0.013442 0.140242 H4 H 0.834747 -0.031324 0.428717 H17 H 0.793220 -0.023937 0.277234 H5 H 0.598406 -0.042443 0.351909 H18 H 0.804118 0.052769 0.381934 H6 H 0.611358 0.034458 0.455821 C19 C 0.046069 0.198060 0.148906 C7 C 0.047756 0.152568 0.108977 C20 C -0.070867 0.139576 0.006731 C8 C -0.193191 0.172029 -0.057711 C21 C -0.195099 0.217623 -0.016553 C9 C -0.076228 0.230467 0.085753 C22 C -0.315264 0.106689 -0.211327 C10 C -0.164203 0.131260 -0.383408 C23 C -0.320820 0.191402 -0.273083 C11 C -0.343787 0.157529 -0.172717 C24 C -0.727604 0.151362 -0.230068 C12 C -0.556103 0.162067 -0.135022 N4 N -0.216104 0.098845 -0.305149 N2 N -0.221180 0.176279 -0.361604 O5 O -0.387947 0.230601 -0.275124 O3 O -0.082385 0.120969 -0.465532 O6 O -0.377679 0.074075 -0.161000 H7 H 0.138533 0.208117 0.228642 H19 H 0.141604 0.126760 0.157398 H8 H -0.068371 0.103804 -0.021902 H20 H -0.290539 0.243403 -0.063534 H9 H -0.080140 0.266083 0.115847 H21 H -0.192666 0.065177 -0.324934 H10 H -0.201502 0.199988 -0.423232 H22 H -0.867016 0.155389 -0.195908 H11 H -0.721736 0.115664 -0.261285 H23 H -0.731266 0.175085 -0.303469 H12 H -0.559066 0.138675 -0.061597 H24 H -0.568513 0.197478 -0.103342 #END data_27 _total_energy -93.19 kJ/mol _symmetry_space_group_name_H-M 'P21/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 13.591900 _cell_length_b 7.138600 _cell_length_c 13.007400 _cell_angle_alpha 90.000000 _cell_angle_beta 110.444099 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.838745 0.544877 0.442083 C2 C 0.919185 0.672847 0.451688 C3 C 0.978147 0.748179 0.553930 C4 C 0.957738 0.696149 0.648664 C5 C 0.876238 0.568420 0.638191 C6 C 0.817477 0.493451 0.535791 C7 C 1.138691 0.838083 0.779636 C8 C 1.205028 0.577386 0.914777 C9 C 1.018423 0.680612 0.866712 C10 C 1.021722 0.798586 0.766356 C11 C 1.004521 1.130247 0.848027 C12 C 0.957170 0.987641 0.756104 N1 N 1.215194 0.713769 0.842513 N2 N 1.105258 0.569833 0.922103 O1 O 0.940959 0.678147 0.893925 O2 O 1.277622 0.478163 0.969247 O3 O 1.163194 0.969125 0.733038 H1 H 0.792838 0.486393 0.362330 H2 H 0.936598 0.715265 0.379390 H3 H 1.039663 0.849044 0.559051 H4 H 0.857408 0.527566 0.709747 H5 H 0.754699 0.394402 0.529789 H6 H 1.289518 0.734309 0.842969 H7 H 1.098106 0.483685 0.981545 H8 H 0.953154 1.253428 0.834180 H9 H 1.081832 1.179082 0.850402 H10 H 1.011962 1.072666 0.928626 H11 H 0.948050 1.050394 0.676367 H12 H 0.878914 0.945090 0.753767 #END data_28 _total_energy -93.17 kJ/mol _symmetry_space_group_name_H-M 'P21/n' 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 11.143100 _cell_length_b 10.028800 _cell_length_c 11.110800 _cell_angle_alpha 90.000000 _cell_angle_beta 105.678401 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422688 0.119621 0.318981 C2 C 0.548701 0.121120 0.384593 C3 C 0.619402 0.004075 0.399337 C4 C 0.565114 -0.116768 0.348192 C5 C 0.438141 -0.117626 0.283116 C6 C 0.367803 -0.000350 0.268601 C7 C 0.648291 -0.272861 0.214453 C8 C 0.506508 -0.470285 0.190352 C9 C 0.585073 -0.366673 0.401907 C10 C 0.645711 -0.249005 0.350736 C11 C 0.864351 -0.365092 0.434757 C12 C 0.786129 -0.239443 0.433739 N1 N 0.574400 -0.374067 0.146410 N2 N 0.516611 -0.459821 0.317753 O1 O 0.600871 -0.382158 0.514258 O2 O 0.447156 -0.558117 0.124350 O3 O 0.717684 -0.208814 0.167880 H1 H 0.367719 0.210919 0.307632 H2 H 0.592989 0.213699 0.425032 H3 H 0.717052 0.007607 0.451945 H4 H 0.392891 -0.210054 0.244088 H5 H 0.269445 -0.003539 0.217575 H6 H 0.578121 -0.386550 0.056490 H7 H 0.477506 -0.535852 0.354819 H8 H 0.959310 -0.348585 0.494176 H9 H 0.871783 -0.390146 0.340904 H10 H 0.826111 -0.451140 0.472953 H11 H 0.828227 -0.154403 0.398311 H12 H 0.783031 -0.214763 0.528977 #END data_29 _total_energy -93.08 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 12.694100 _cell_length_b 15.481200 _cell_length_c 6.817100 _cell_angle_alpha 79.839772 _cell_angle_beta 65.915196 _cell_angle_gamma 79.178801 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.928269 0.610528 0.652121 C13 C 0.943682 0.699834 0.613486 C2 C 1.036103 0.726753 0.638925 C14 C 1.115133 0.664543 0.703068 C3 C 1.098553 0.574952 0.743099 C15 C 1.006010 0.548319 0.717450 C4 C 1.242668 0.791852 0.648080 C16 C 1.425855 0.749925 0.334791 C5 C 1.337897 0.631348 0.627588 C17 C 1.223529 0.693491 0.736374 C6 C 1.275773 0.703761 1.065554 C18 C 1.186421 0.681315 0.991274 N1 N 1.334295 0.809710 0.451461 N3 N 1.421342 0.662994 0.432730 O1 O 1.354770 0.556026 0.710049 O4 O 1.504649 0.772080 0.166353 O2 O 1.178795 0.852615 0.747907 H13 H 0.856161 0.589662 0.632326 H1 H 0.883583 0.749363 0.563327 H14 H 1.045519 0.796808 0.609974 H2 H 1.157191 0.525308 0.796274 H15 H 0.995049 0.478386 0.749262 H3 H 1.340929 0.874702 0.394332 H16 H 1.492493 0.619243 0.361718 H4 H 1.243323 0.693488 1.242784 H17 H 1.291133 0.773177 1.015714 H5 H 1.359089 0.661158 1.003439 H18 H 1.103228 0.723207 1.060244 H6 H 1.170477 0.612360 1.048099 C19 C 0.654324 0.627396 0.539720 C7 C 0.708489 0.650597 0.317324 C20 C 0.735116 0.736735 0.235954 C8 C 0.708200 0.801270 0.376238 C21 C 0.652985 0.777591 0.599546 C9 C 0.626524 0.691369 0.680204 C22 C 0.857217 0.899598 0.075683 C10 C 0.968383 0.923885 0.287046 C23 C 0.750990 0.952712 0.449692 C11 C 0.740210 0.902578 0.278707 C24 C 0.639574 1.043899 0.114887 C12 C 0.634661 0.947161 0.213179 N4 N 0.958740 0.900396 0.107512 N2 N 0.861652 0.948933 0.449379 O5 O 0.666223 0.988948 0.588125 O3 O 1.061618 0.925226 0.298033 O6 O 0.862496 0.890823 -0.102972 H7 H 0.633582 0.560252 0.602852 H19 H 0.730375 0.601656 0.205181 H8 H 0.776240 0.753365 0.061940 H20 H 0.629354 0.826427 0.712204 H9 H 0.583774 0.674582 0.854186 H21 H 1.035187 0.889657 -0.021599 H10 H 0.866132 0.974173 0.573635 H22 H 0.563166 1.068281 0.074219 H11 H 0.717022 1.051561 -0.034787 H23 H 0.638456 1.086524 0.228565 H12 H 0.632757 0.906540 0.098484 H24 H 0.555007 0.941141 0.359072 #END data_30 _total_energy -93.04 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 15.493100 _cell_length_b 6.836700 _cell_length_c 11.079100 _cell_angle_alpha 89.999302 _cell_angle_beta 87.179400 _cell_angle_gamma 90.000101 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315822 0.379937 0.820881 C13 C 0.251824 0.435625 0.907240 C2 C 0.186665 0.565842 0.877255 C14 C 0.184268 0.642372 0.759838 C3 C 0.249198 0.586739 0.673760 C15 C 0.314242 0.456479 0.704148 C4 C 0.051818 0.868986 0.834065 C16 C -0.070718 0.652472 0.780433 C5 C 0.055997 0.686277 0.633010 C17 C 0.110357 0.795820 0.723796 C6 C 0.094767 1.139703 0.619998 C18 C 0.156445 0.984695 0.665875 N1 N -0.028468 0.780267 0.855725 N3 N -0.024657 0.613256 0.671947 O1 O 0.082422 0.663422 0.528170 O4 O -0.142527 0.586290 0.805396 O2 O 0.074712 1.001036 0.899667 H13 H 0.366590 0.278522 0.844428 H1 H 0.252239 0.378064 0.998943 H14 H 0.138075 0.608469 0.946492 H2 H 0.249916 0.645847 0.582557 H15 H 0.363860 0.415357 0.635707 H3 H -0.063825 0.825737 0.930474 H16 H -0.057181 0.534948 0.610499 H4 H 0.132128 1.264477 0.583237 H17 H 0.050975 1.195605 0.692857 H5 H 0.056233 1.082996 0.547242 H18 H 0.195698 1.046722 0.736130 H6 H 0.200900 0.935291 0.592040 C19 C 0.815804 0.120073 0.820887 C7 C 0.814243 0.043526 0.704160 C20 C 0.749196 -0.086739 0.673766 C8 C 0.684265 -0.142384 0.759841 C21 C 0.686654 -0.065851 0.877252 C9 C 0.751816 0.064372 0.907244 C22 C 0.555993 -0.186261 0.633002 C10 C 0.429299 -0.152467 0.780437 C23 C 0.551822 -0.369018 0.834046 C11 C 0.610352 -0.295837 0.723791 C24 C 0.594765 -0.639706 0.619984 C12 C 0.656447 -0.484704 0.665859 N4 N 0.475351 -0.113236 0.671953 N2 N 0.471537 -0.280282 0.855721 O5 O 0.574703 -0.501078 0.899651 O3 O 0.357481 -0.086278 0.805404 O6 O 0.582429 -0.163402 0.528163 H7 H 0.866575 0.221504 0.844439 H19 H 0.863861 0.084657 0.635721 H8 H 0.749923 -0.145845 0.582560 H20 H 0.638064 -0.108496 0.946487 H9 H 0.752222 0.121941 0.998950 H21 H 0.442828 -0.034919 0.610500 H10 H 0.436179 -0.325763 0.930468 H22 H 0.632124 -0.764465 0.583215 H11 H 0.556232 -0.582979 0.547221 H23 H 0.550972 -0.695617 0.692840 H12 H 0.700902 -0.435280 0.592027 H24 H 0.695698 -0.546731 0.736111 #END data_31 _total_energy -92.98 kJ/mol 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 9.852400 _cell_length_b 13.949700 _cell_length_c 19.168700 _cell_angle_alpha 90.000000 _cell_angle_beta 113.473800 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683962 0.876693 0.334676 C13 C 0.642761 0.906584 0.392998 C2 C 0.521319 0.967370 0.377449 C14 C 0.438497 0.999168 0.302996 C3 C 0.481281 0.969346 0.244757 C15 C 0.602803 0.908546 0.260567 C4 C 0.227223 1.054812 0.346062 C16 C 0.044026 0.927943 0.276148 C5 C 0.163437 1.023135 0.205376 C17 C 0.286031 1.061532 0.281483 C6 C 0.195171 1.237349 0.249496 C18 C 0.326131 1.168149 0.271041 N1 N 0.126796 0.981721 0.340297 N3 N 0.068490 0.952774 0.211705 O1 O 0.156493 1.047126 0.142709 O4 O -0.045130 0.867031 0.275802 O2 O 0.274367 1.105667 0.402656 H13 H 0.778686 0.829351 0.346904 H1 H 0.705183 0.882784 0.451237 H14 H 0.492406 0.990402 0.424011 H2 H 0.420814 0.993932 0.186693 H15 H 0.633730 0.886313 0.214382 H3 H 0.101373 0.971370 0.386313 H16 H -0.000158 0.920953 0.162425 H4 H 0.231477 1.309958 0.242959 H17 H 0.150700 1.240599 0.293603 H5 H 0.105705 1.217656 0.195224 H18 H 0.415300 1.190942 0.324353 H6 H 0.370778 1.168245 0.227003 C19 C 0.273381 0.411047 0.538581 C7 C 0.222891 0.348281 0.476719 C20 C 0.094110 0.294570 0.460725 C8 C 0.013629 0.302566 0.506642 C21 C 0.064545 0.366345 0.568412 C9 C 0.193386 0.419915 0.584192 C22 C -0.246857 0.283339 0.407488 C10 C -0.212367 0.142170 0.335719 C23 C -0.105720 0.135519 0.477899 C11 C -0.137936 0.243100 0.484461 C24 C -0.359407 0.200803 0.522830 C12 C -0.213213 0.254710 0.543541 N4 N -0.264063 0.233559 0.341431 N2 N -0.135046 0.098441 0.405787 O5 O -0.056801 0.083458 0.533737 O3 O -0.236754 0.102871 0.275033 O6 O -0.317601 0.356603 0.403642 H7 H 0.373729 0.452888 0.550940 H19 H 0.283523 0.340743 0.440297 H8 H 0.056285 0.246921 0.411760 H20 H 0.003399 0.375285 0.604337 H9 H 0.230738 0.468856 0.632505 H21 H -0.332386 0.263709 0.291303 H10 H -0.107760 0.028447 0.403354 H22 H -0.402118 0.212856 0.566981 H11 H -0.444081 0.226003 0.468791 H23 H -0.345191 0.123197 0.519186 H12 H -0.229863 0.331652 0.548779 H24 H -0.132021 0.229925 0.598653 #END data_32 _total_energy -92.96 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 14.214400 _cell_length_b 13.629000 _cell_length_c 6.859300 _cell_angle_alpha 94.658818 _cell_angle_beta 93.178998 _cell_angle_gamma 114.865100 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649491 0.077773 0.825401 C13 C 0.543847 0.030515 0.756839 C2 C 0.486096 -0.082475 0.738892 C14 C 0.533167 -0.150315 0.789947 C3 C 0.639598 -0.102223 0.857430 C15 C 0.697045 0.010806 0.875140 C4 C 0.526018 -0.344124 0.842922 C16 C 0.582929 -0.375497 0.514171 C5 C 0.442116 -0.311485 0.531131 C17 C 0.465590 -0.281653 0.756688 C6 C 0.286524 -0.433520 0.830277 C18 C 0.362543 -0.312822 0.863472 N1 N 0.586287 -0.373496 0.717893 N3 N 0.509588 -0.343657 0.432906 O1 O 0.370963 -0.302125 0.438338 O4 O 0.636718 -0.405754 0.415578 O2 O 0.526011 -0.362439 1.014464 H13 H 0.694395 0.165842 0.839201 H1 H 0.505529 0.081460 0.716495 H14 H 0.404184 -0.117343 0.683231 H2 H 0.678715 -0.152661 0.895220 H15 H 0.779522 0.046197 0.928076 H3 H 0.632143 -0.405777 0.779496 H16 H 0.498607 -0.353836 0.283270 H4 H 0.218685 -0.447214 0.912090 H17 H 0.322167 -0.485182 0.882954 H5 H 0.257591 -0.460501 0.674657 H18 H 0.388010 -0.287408 1.020516 H6 H 0.324115 -0.262982 0.814407 C19 C 0.823469 0.875015 0.258686 C7 C 0.757266 0.915876 0.339297 C20 C 0.792227 1.027625 0.393373 C8 C 0.894296 1.100664 0.367094 C21 C 0.960616 1.058849 0.287243 C9 C 0.925325 0.947040 0.233380 C22 C 0.943780 1.276617 0.216207 C10 C 1.138337 1.351804 0.250002 C23 C 1.043034 1.280749 0.540697 C11 C 0.935505 1.231140 0.416659 C24 C 0.892195 1.385200 0.593403 C12 C 0.858332 1.263278 0.537675 N4 N 1.041638 1.323986 0.147176 N2 N 1.132363 1.327764 0.443774 O5 O 1.050463 1.280014 0.718926 O3 O 1.220675 1.396330 0.179014 O6 O 0.867055 1.272381 0.119349 H7 H 0.796111 0.787891 0.216717 H19 H 0.677665 0.860835 0.360936 H8 H 0.739464 1.057283 0.457704 H20 H 1.040624 1.113133 0.267906 H9 H 0.978243 0.916584 0.171497 H21 H 1.043959 1.349602 0.011332 H10 H 1.201919 1.356183 0.527745 H22 H 0.833657 1.397364 0.677362 H11 H 0.899102 1.428501 0.463065 H23 H 0.966617 1.422899 0.686320 H12 H 0.782573 1.227191 0.449420 H24 H 0.849376 1.221652 0.670331 #END data_33 _total_energy -92.96 kJ/mol _symmetry_space_group_name_H-M 'P212121' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 11.757400 _cell_length_b 14.819000 _cell_length_c 6.942000 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.574836 0.971899 0.721176 C2 C 0.616836 0.948606 0.539708 C3 C 0.709526 0.890048 0.522214 C4 C 0.761724 0.853462 0.686542 C5 C 0.719499 0.877728 0.868526 C6 C 0.626799 0.936312 0.885345 C7 C 0.903879 0.761975 0.460719 C8 C 0.816231 0.608340 0.477671 C9 C 0.840668 0.695974 0.782929 C10 C 0.869869 0.784596 0.672958 C11 C 1.083860 0.782392 0.779934 C12 C 0.972428 0.835709 0.774148 N1 N 0.864938 0.681246 0.381469 N2 N 0.807169 0.620912 0.675987 O1 O 0.843832 0.691958 0.958745 O2 O 0.787697 0.538850 0.396733 O3 O 0.960626 0.813927 0.363369 H1 H 0.502632 1.017589 0.734552 H2 H 0.577694 0.976041 0.410010 H3 H 0.741359 0.873685 0.379288 H4 H 0.759202 0.851648 0.998660 H5 H 0.595493 0.954046 1.028185 H6 H 0.882261 0.670811 0.239410 H7 H 0.781667 0.565760 0.752208 H8 H 1.149761 0.822763 0.851536 H9 H 1.114858 0.766570 0.634713 H10 H 1.074872 0.719370 0.861525 H11 H 0.984609 0.899348 0.696296 H12 H 0.945047 0.852640 0.920726 #END data_34 _total_energy -92.91 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 10.159600 _cell_length_b 22.675600 _cell_length_c 11.196000 _cell_angle_alpha 90.000000 _cell_angle_beta 67.212099 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/a' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662686 0.681711 0.902273 C13 C 0.515283 0.687939 0.967903 C2 C 0.421559 0.648002 0.946936 C14 C 0.473923 0.600883 0.859931 C3 C 0.622240 0.595168 0.793631 C15 C 0.715567 0.635222 0.814893 C4 C 0.352807 0.503074 0.936482 C16 C 0.503702 0.433278 0.765085 C5 C 0.429175 0.528446 0.696968 C17 C 0.367992 0.552728 0.837813 C6 C 0.109885 0.540093 0.834300 C18 C 0.214775 0.579706 0.864897 N1 N 0.428916 0.450901 0.892838 N3 N 0.498717 0.474092 0.673914 O1 O 0.415343 0.555426 0.608014 O4 O 0.563887 0.385723 0.735786 O2 O 0.274236 0.508550 1.050575 H13 H 0.735573 0.712911 0.918674 H1 H 0.472049 0.724113 1.036023 H14 H 0.307162 0.654167 0.998270 H2 H 0.666060 0.559686 0.724094 H15 H 0.830250 0.629817 0.762368 H3 H 0.419587 0.419785 0.961292 H16 H 0.541122 0.460160 0.580110 H4 H 0.008185 0.563412 0.858010 H17 H 0.087026 0.499375 0.891714 H5 H 0.149712 0.528567 0.731139 H18 H 0.170682 0.591790 0.967737 H6 H 0.232707 0.620683 0.808839 C19 C 0.620889 0.796853 0.650125 C7 C 0.758484 0.809646 0.561339 C20 C 0.836752 0.767577 0.470180 C8 C 0.778640 0.711742 0.466541 C21 C 0.639834 0.699369 0.555551 C9 C 0.561948 0.741570 0.646537 C22 C 1.032959 0.672848 0.299655 C10 C 1.067140 0.582517 0.412723 C23 C 0.829315 0.599505 0.400611 C11 C 0.866892 0.664201 0.352526 C24 C 0.874275 0.645021 0.118182 C12 C 0.805741 0.679237 0.245219 N4 N 1.112028 0.635047 0.344446 N2 N 0.925878 0.568011 0.436721 O5 O 0.716268 0.576948 0.410493 O3 O 1.145559 0.551170 0.444700 O6 O 1.092562 0.712458 0.223948 H7 H 0.560006 0.829701 0.721054 H19 H 0.805973 0.852644 0.562310 H8 H 0.943147 0.778838 0.401211 H20 H 0.590962 0.656856 0.553895 H9 H 0.454476 0.730896 0.714698 H21 H 1.218168 0.644036 0.315139 H10 H 0.894060 0.527321 0.475802 H22 H 0.824811 0.658299 0.050831 H11 H 0.988997 0.654154 0.070652 H23 H 0.858575 0.597292 0.133230 H12 H 0.819721 0.726774 0.226880 H24 H 0.690665 0.670526 0.288798 #END data_35 _total_energy -92.90 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.440500 _cell_length_b 9.056300 _cell_length_c 13.135800 _cell_angle_alpha 73.859039 _cell_angle_beta 82.628299 _cell_angle_gamma 81.513602 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598966 0.277862 0.246174 C13 C 0.660000 0.223410 0.160420 C2 C 0.667014 0.066803 0.163651 C14 C 0.612570 -0.038269 0.252929 C3 C 0.552185 0.017196 0.339141 C15 C 0.545398 0.173907 0.335560 C4 C 0.573046 -0.237595 0.155358 C16 C 0.384950 -0.367516 0.261820 C5 C 0.561998 -0.324396 0.358172 C17 C 0.628698 -0.221038 0.255205 C6 C 0.823545 -0.441456 0.248705 C18 C 0.781940 -0.273225 0.251466 N1 N 0.454649 -0.297162 0.167344 N3 N 0.444546 -0.376504 0.352718 O1 O 0.612161 -0.361513 0.442150 O4 O 0.283471 -0.420849 0.264540 O2 O 0.632581 -0.201126 0.067396 H13 H 0.593639 0.399937 0.243542 H1 H 0.702859 0.302721 0.090187 H14 H 0.716251 0.027017 0.096280 H2 H 0.510887 -0.061708 0.410127 H15 H 0.497889 0.214169 0.403430 H3 H 0.419756 -0.301650 0.099434 H16 H 0.402176 -0.439806 0.422209 H4 H 0.929857 -0.465919 0.246905 H17 H 0.795123 -0.464369 0.177477 H5 H 0.782566 -0.523051 0.319559 H18 H 0.826981 -0.194483 0.181267 H6 H 0.814554 -0.252544 0.321861 C19 C 0.090408 0.749988 0.483569 C7 C 0.147703 0.840798 0.531081 C20 C 0.088641 0.875458 0.624750 C8 C -0.028966 0.819280 0.672792 C21 C -0.086442 0.728976 0.624106 C9 C -0.027031 0.694601 0.530453 C22 C -0.064367 0.710042 0.873348 C10 C -0.288256 0.631127 0.896076 C23 C -0.247427 0.890537 0.775662 C11 C -0.098327 0.855157 0.781956 C24 C -0.120782 1.048864 0.902478 C12 C -0.049982 1.000350 0.805313 N4 N -0.157703 0.608529 0.915346 N2 N -0.325028 0.773516 0.826061 O5 O -0.297284 1.018539 0.729505 O3 O -0.364218 0.537224 0.939195 O6 O 0.040976 0.685029 0.910002 H7 H 0.136534 0.723166 0.410549 H19 H 0.239052 0.885606 0.495379 H8 H 0.134558 0.947738 0.659591 H20 H -0.178557 0.685757 0.658452 H9 H -0.073467 0.624136 0.494241 H21 H -0.130822 0.511997 0.973506 H10 H -0.422161 0.799255 0.818038 H22 H -0.080248 1.149146 0.911611 H11 H -0.108885 0.956171 0.976101 H23 H -0.224967 1.083147 0.893966 H12 H 0.054286 0.970728 0.814686 H24 H -0.060583 1.096371 0.733415 #END data_36 _total_energy -92.89 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 13.723500 _cell_length_b 25.753200 _cell_length_c 6.988000 _cell_angle_alpha 90.000000 _cell_angle_beta 75.582103 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/a' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263694 0.358364 0.806590 C13 C 0.224463 0.357035 1.011091 C2 C 0.132888 0.332247 1.092791 C14 C 0.078971 0.308172 0.970879 C3 C 0.118575 0.310000 0.765337 C15 C 0.210170 0.334829 0.684277 C4 C -0.053355 0.273303 1.292116 C16 C -0.021139 0.177596 1.272655 C5 C -0.029690 0.225028 0.964823 C17 C -0.029003 0.279188 1.062743 C6 C -0.220345 0.296341 1.077979 C18 C -0.111714 0.315507 1.007918 N1 N -0.039146 0.225016 1.371149 N3 N -0.017510 0.180885 1.071984 O1 O -0.040204 0.220792 0.796872 O4 O -0.012674 0.136760 1.355605 O2 O -0.083934 0.309990 1.401643 H13 H 0.335046 0.377719 0.743160 H1 H 0.264953 0.375396 1.108809 H14 H 0.103443 0.332216 1.252431 H2 H 0.077842 0.292424 0.666796 H15 H 0.239405 0.335676 0.524309 H3 H -0.051392 0.223095 1.520881 H16 H -0.013721 0.146268 0.999990 H4 H -0.271075 0.324142 1.032944 H17 H -0.244119 0.293037 1.239486 H5 H -0.230874 0.258680 1.012448 H18 H -0.103974 0.353766 1.071381 H6 H -0.090869 0.319762 0.846729 C19 C 0.507979 0.070953 0.665660 C7 C 0.538647 0.067951 0.459853 C20 C 0.620226 0.036729 0.367762 C8 C 0.672872 0.008005 0.480406 C21 C 0.641117 0.010948 0.687281 C9 C 0.559492 0.042225 0.778746 C22 C 0.783919 -0.033211 0.147864 C10 C 0.911539 0.038178 0.080008 C23 C 0.859943 0.001093 0.421266 C11 C 0.769181 -0.027537 0.376828 C24 C 0.841730 -0.121786 0.382814 C12 C 0.756528 -0.083972 0.472214 N4 N 0.845026 0.003293 0.027519 N2 N 0.914520 0.034658 0.277430 O5 O 0.881682 -0.003219 0.579871 O3 O 0.964620 0.067814 -0.037424 O6 O 0.741195 -0.066622 0.074686 H7 H 0.444346 0.095289 0.737193 H19 H 0.499065 0.089919 0.369212 H8 H 0.641984 0.034639 0.207261 H20 H 0.679331 -0.011462 0.778701 H9 H 0.536351 0.043900 0.939545 H21 H 0.847978 0.001633 -0.119463 H10 H 0.968966 0.056233 0.315650 H22 H 0.826495 -0.159571 0.457035 H11 H 0.848271 -0.128296 0.224928 H23 H 0.914377 -0.108110 0.402284 H12 H 0.684552 -0.099243 0.455364 H24 H 0.749968 -0.079263 0.630860 #END data_37 _total_energy -92.83 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.858300 _cell_length_b 12.143300 _cell_length_c 16.072800 _cell_angle_alpha 89.513634 _cell_angle_beta 64.533798 _cell_angle_gamma 86.365602 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.024655 0.913642 0.869684 C13 C -0.191274 0.948124 0.893699 C2 C -0.256611 1.060538 0.902413 C14 C -0.106362 1.140617 0.886937 C3 C 0.110152 1.105260 0.863453 C15 C 0.174764 0.992762 0.854817 C4 C -0.411021 1.297241 0.903329 C16 C -0.263411 1.363232 0.741162 C5 C -0.012428 1.335953 0.816602 C17 C -0.179746 1.272704 0.898353 C6 C -0.252275 1.427278 1.024062 C18 C -0.175879 1.307289 0.992469 N1 N -0.427257 1.328988 0.822865 N3 N -0.062919 1.364379 0.743598 O1 O 0.161926 1.357282 0.813983 O4 O -0.294153 1.392929 0.674811 O2 O -0.574607 1.285748 0.974229 H13 H 0.075270 0.825997 0.862975 H1 H -0.310879 0.887549 0.905971 H14 H -0.426164 1.085238 0.922123 H2 H 0.229766 1.165230 0.852432 H15 H 0.343788 0.967382 0.836414 H3 H -0.579219 1.336960 0.826181 H16 H 0.055153 1.398579 0.688159 H4 H -0.241921 1.442794 1.089188 H17 H -0.421430 1.445511 1.036450 H5 H -0.150961 1.485437 0.973789 H18 H -0.276176 1.251090 1.044997 H6 H -0.008548 1.290596 0.982995 C19 C 0.583864 0.112421 0.604915 C7 C 0.775373 0.075552 0.610038 C20 C 0.814830 -0.036003 0.623644 C8 C 0.663094 -0.112872 0.632122 C21 C 0.470245 -0.075011 0.627561 C9 C 0.431465 0.036613 0.613946 C22 C 0.929616 -0.285485 0.571637 C10 C 0.747008 -0.400615 0.501460 C23 C 0.527898 -0.317499 0.658864 C11 C 0.711842 -0.242243 0.650692 C24 C 0.784665 -0.356076 0.776009 C12 C 0.731035 -0.242953 0.745505 N4 N 0.924129 -0.350849 0.501889 N2 N 0.556931 -0.380108 0.581615 O5 O 0.360813 -0.320796 0.729722 O3 O 0.758877 -0.459588 0.438149 O6 O 1.103099 -0.261643 0.568541 H7 H 0.553334 0.199396 0.594352 H19 H 0.895750 0.133592 0.603553 H8 H 0.964268 -0.062441 0.628325 H20 H 0.347992 -0.132212 0.635326 H9 H 0.280670 0.063958 0.610537 H21 H 1.069201 -0.372529 0.448081 H10 H 0.429861 -0.423482 0.586901 H22 H 0.793597 -0.347213 0.842188 H11 H 0.941848 -0.392845 0.726301 H23 H 0.659731 -0.413640 0.786026 H12 H 0.855337 -0.186331 0.738412 H24 H 0.576185 -0.206912 0.797504 #END data_38 _total_energy -92.76 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.909500 _cell_length_b 12.889200 _cell_length_c 14.122100 _cell_angle_alpha 92.733226 _cell_angle_beta 107.636401 _cell_angle_gamma 92.548598 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674642 0.042954 0.944236 C13 C 0.690483 0.144054 0.914763 C2 C 0.825854 0.219608 0.978299 C14 C 0.948519 0.195124 1.072613 C3 C 0.930631 0.093486 1.101978 C15 C 0.795054 0.018177 1.038206 C4 C 1.112262 0.389305 1.103550 C16 C 1.412989 0.357271 1.044941 C5 C 1.327122 0.234740 1.160506 C17 C 1.115488 0.279139 1.146411 C6 C 1.212605 0.365975 1.327601 C18 C 1.064567 0.291030 1.248575 N1 N 1.246289 0.411866 1.049740 N3 N 1.442678 0.270587 1.101800 O1 O 1.389383 0.167335 1.218326 O4 O 1.526251 0.384755 0.998025 O2 O 0.992370 0.452944 1.113081 H13 H 0.568971 -0.015816 0.894649 H1 H 0.597065 0.164944 0.841880 H14 H 0.833828 0.298066 0.953986 H2 H 1.021222 0.072501 1.175182 H15 H 0.784104 -0.060198 1.062654 H3 H 1.231751 0.480735 1.016457 H16 H 1.573690 0.234738 1.107102 H4 H 1.164076 0.371052 1.394779 H17 H 1.216134 0.444864 1.301943 H5 H 1.367587 0.339173 1.349459 H18 H 0.910183 0.318197 1.230113 H6 H 1.060037 0.213617 1.277122 C19 C 0.711618 0.001160 0.426426 C7 C 0.747980 -0.007091 0.334403 C20 C 0.834534 -0.094961 0.306542 C8 C 0.885818 -0.176474 0.370381 C21 C 0.850125 -0.167241 0.463074 C9 C 0.763535 -0.079240 0.490622 C22 C 0.863627 -0.314351 0.225911 C10 C 0.704854 -0.471969 0.276595 C23 C 0.994147 -0.371601 0.403491 C11 C 0.986197 -0.278535 0.335466 C24 C 1.340020 -0.320299 0.314143 C12 C 1.210994 -0.238072 0.342736 N4 N 0.724509 -0.400094 0.208941 N2 N 0.843819 -0.452428 0.371254 O5 O 1.125252 -0.373414 0.484012 O3 O 0.582011 -0.546911 0.254172 O6 O 0.884073 -0.267624 0.155890 H7 H 0.644251 0.069717 0.448033 H19 H 0.709287 0.055082 0.283519 H8 H 0.863231 -0.099026 0.234901 H20 H 0.891109 -0.228306 0.514833 H9 H 0.737112 -0.073944 0.562914 H21 H 0.637903 -0.417647 0.137049 H10 H 0.845641 -0.508769 0.419669 H22 H 1.492062 -0.285290 0.321490 H11 H 1.273490 -0.351010 0.236623 H23 H 1.360111 -0.385287 0.362980 H12 H 1.197955 -0.172865 0.294523 H24 H 1.283662 -0.206793 0.419561 #END data_39 _total_energy -92.68 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 24.054500 _cell_length_b 9.743100 _cell_length_c 6.953800 _cell_angle_alpha 104.224045 _cell_angle_beta 120.767796 _cell_angle_gamma 104.388298 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033119 0.907337 0.284736 C13 C 0.091911 0.918374 0.501751 C2 C 0.139865 0.864748 0.494097 C14 C 0.129901 0.799362 0.268525 C3 C 0.070354 0.787640 0.050787 C15 C 0.022539 0.841413 0.059324 C4 C 0.185754 0.730329 0.039300 C16 C 0.117565 0.434710 -0.199699 C5 C 0.155221 0.563413 0.233625 C17 C 0.183438 0.731593 0.258909 C6 C 0.320107 0.782996 0.511058 C18 C 0.264878 0.834729 0.509848 N1 N 0.150249 0.586145 -0.169473 N3 N 0.122340 0.433571 0.008156 O1 O 0.165099 0.543416 0.413308 O4 O 0.089533 0.314189 -0.387288 O2 O 0.221518 0.851841 0.054227 H13 H -0.004231 0.949106 0.291025 H1 H 0.100842 0.968834 0.679146 H14 H 0.184822 0.873193 0.665230 H2 H 0.060504 0.735275 -0.127596 H15 H -0.023228 0.831185 -0.112147 H3 H 0.153494 0.590092 -0.308615 H16 H 0.104899 0.324447 0.000654 H4 H 0.374130 0.861579 0.689857 H17 H 0.323343 0.790204 0.361787 H5 H 0.307497 0.661853 0.491376 H18 H 0.279844 0.957418 0.536457 H6 H 0.264168 0.830409 0.664680 C19 C 0.456533 0.102261 0.211858 C7 C 0.395687 0.091595 0.199345 C20 C 0.357882 0.173201 0.094743 C8 C 0.380262 0.266841 -0.000097 C21 C 0.441795 0.277859 0.014806 C9 C 0.479443 0.196039 0.119569 C22 C 0.263065 0.316980 -0.177500 C10 C 0.200868 0.237384 -0.633612 C23 C 0.336243 0.379428 -0.337529 C11 C 0.339988 0.372258 -0.109667 C24 C 0.368072 0.672276 0.067921 C12 C 0.391284 0.545380 0.122718 N4 N 0.202409 0.248056 -0.427267 N2 N 0.269304 0.305133 -0.573548 O5 O 0.391204 0.454955 -0.307830 O3 O 0.144812 0.178921 -0.845737 O6 O 0.255975 0.339566 -0.012140 H7 H 0.485955 0.038650 0.293567 H19 H 0.377204 0.019534 0.271435 H8 H 0.311093 0.164232 0.089528 H20 H 0.461175 0.351406 -0.053431 H9 H 0.527000 0.206352 0.128760 H21 H 0.153317 0.212785 -0.461810 H10 H 0.269785 0.312173 -0.716486 H22 H 0.405303 0.786353 0.236964 H11 H 0.313470 0.643658 0.013558 H23 H 0.369681 0.688888 -0.079926 H12 H 0.391029 0.534250 0.275413 H24 H 0.446655 0.579005 0.182911 #END data_40 _total_energy -92.65 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 17.491700 _cell_length_b 7.002600 _cell_length_c 10.291600 _cell_angle_alpha 101.082003 _cell_angle_beta 107.100202 _cell_angle_gamma 89.761500 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442794 0.646951 0.395964 C13 C 0.410439 0.624407 0.252308 C2 C 0.328103 0.585741 0.189059 C14 C 0.276543 0.569485 0.268789 C3 C 0.309622 0.590975 0.413076 C15 C 0.391994 0.629618 0.475879 C4 C 0.152124 0.727428 0.152844 C16 C 0.079355 0.804196 0.331005 C5 C 0.133657 0.474162 0.290911 C17 C 0.180599 0.533820 0.195233 C6 C 0.076888 0.312586 -0.021679 C18 C 0.164732 0.359565 0.063967 N1 N 0.110322 0.847912 0.229277 N3 N 0.093433 0.616418 0.355478 O1 O 0.130633 0.306360 0.307367 O4 O 0.041196 0.917389 0.389811 O2 O 0.164764 0.774336 0.052254 H13 H 0.506981 0.676975 0.445083 H1 H 0.449222 0.636581 0.188205 H14 H 0.304496 0.566824 0.076827 H2 H 0.271434 0.576177 0.477463 H15 H 0.416213 0.645908 0.588070 H3 H 0.094672 0.977132 0.200111 H16 H 0.065276 0.574073 0.419837 H4 H 0.072587 0.187792 -0.106884 H17 H 0.050555 0.435173 -0.068273 H5 H 0.040599 0.272862 0.040805 H18 H 0.199933 0.393608 -0.001775 H6 H 0.190087 0.233002 0.106150 C19 C 0.423103 0.105104 0.172878 C7 C 0.462387 0.192151 0.097228 C20 C 0.421976 0.213528 -0.037826 C8 C 0.341243 0.148462 -0.099558 C21 C 0.302342 0.059835 -0.023179 C9 C 0.342980 0.038755 0.111854 C22 C 0.289282 0.395726 -0.256017 C10 C 0.139439 0.375953 -0.338207 C23 C 0.210868 0.067615 -0.318871 C11 C 0.295127 0.175997 -0.255892 C24 C 0.313799 0.094417 -0.506436 C12 C 0.348369 0.084250 -0.353108 N4 N 0.214466 0.474807 -0.291465 N2 N 0.142782 0.174900 -0.348915 O5 O 0.205087 -0.110041 -0.353570 O3 O 0.076791 0.457095 -0.371069 O6 O 0.349994 0.496237 -0.237425 H7 H 0.454698 0.088466 0.278090 H19 H 0.525012 0.244027 0.142928 H8 H 0.454154 0.280028 -0.095072 H20 H 0.240191 0.005145 -0.068865 H9 H 0.311465 -0.030321 0.169081 H21 H 0.214196 0.619310 -0.294712 H10 H 0.089391 0.097120 -0.394756 H22 H 0.353852 0.025923 -0.564106 H11 H 0.308366 0.245495 -0.521244 H23 H 0.254952 0.016118 -0.553292 H12 H 0.407993 0.159062 -0.309978 H24 H 0.355131 -0.067903 -0.341695 #END data_41 _total_energy -92.59 kJ/mol _symmetry_space_group_name_H-M 'P21/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 13.279600 _cell_length_b 6.629100 _cell_length_c 14.176000 _cell_angle_alpha 90.000000 _cell_angle_beta 106.762299 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.589966 0.278780 0.470322 C2 C 0.665165 0.395986 0.444279 C3 C 0.634553 0.540292 0.369511 C4 C 0.527799 0.570272 0.319543 C5 C 0.452711 0.450811 0.345692 C6 C 0.483679 0.306686 0.420513 C7 C 0.380424 0.823921 0.228246 C8 C 0.294265 0.646166 0.069821 C9 C 0.490240 0.631625 0.137014 C10 C 0.490993 0.737185 0.233610 C11 C 0.540704 1.090210 0.171569 C12 C 0.569713 0.925999 0.250700 N1 N 0.294040 0.762903 0.151492 N2 N 0.394419 0.587138 0.068095 O1 O 0.572761 0.596409 0.118255 O2 O 0.214589 0.605139 0.004339 O3 O 0.369853 0.951728 0.286828 H1 H 0.613959 0.166310 0.528578 H2 H 0.748503 0.375686 0.482050 H3 H 0.694727 0.628223 0.349922 H4 H 0.369504 0.468199 0.307327 H5 H 0.423911 0.215978 0.439535 H6 H 0.223207 0.823678 0.150238 H7 H 0.397977 0.517637 0.005043 H8 H 0.598595 1.212845 0.190762 H9 H 0.463318 1.156025 0.165716 H10 H 0.541063 1.032592 0.099105 H11 H 0.571494 0.988889 0.322693 H12 H 0.648422 0.866759 0.256780 #END data_42 _total_energy -92.59 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.098100 _cell_length_b 12.909501 _cell_length_c 13.208900 _cell_angle_alpha 108.844995 _cell_angle_beta 109.069300 _cell_angle_gamma 92.907801 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.023893 0.951533 0.821905 C13 C 0.131471 0.966068 0.915183 C2 C 0.218252 1.072754 0.992209 C14 C 0.150536 1.167023 0.977347 C3 C -0.005062 1.151738 0.882881 C15 C -0.091398 1.044890 0.806060 C4 C 0.306063 1.294673 1.191667 C16 C 0.082061 1.415266 1.223961 C5 C 0.158182 1.386710 1.049025 C17 C 0.260795 1.290724 1.066357 C6 C 0.561458 1.414983 1.108532 C18 C 0.436264 1.303188 1.038666 N1 N 0.202756 1.346763 1.252435 N3 N 0.067591 1.430889 1.122051 O1 O 0.152733 1.421294 0.972261 O4 O 0.001070 1.460296 1.284510 O2 O 0.425987 1.251237 1.235847 H13 H -0.091301 0.868320 0.761919 H1 H 0.186533 0.894202 0.928620 H14 H 0.340043 1.081891 1.063505 H2 H -0.059329 1.223144 0.867978 H15 H -0.212072 1.035175 0.733471 H3 H 0.228292 1.342018 1.331472 H16 H -0.007056 1.488489 1.104445 H4 H 0.677446 1.415314 1.082895 H17 H 0.610508 1.430234 1.200857 H5 H 0.497299 1.484317 1.093630 H18 H 0.505126 1.235268 1.052823 H6 H 0.393106 1.288785 0.946717 C19 C 0.536497 0.903796 0.264766 C7 C 0.590982 0.929806 0.383225 C20 C 0.693995 1.032998 0.459342 C8 C 0.743984 1.112317 0.418086 C21 C 0.689733 1.085229 0.298859 C9 C 0.586732 0.981932 0.223065 C22 C 0.755555 1.296436 0.573447 C10 C 0.695575 1.415036 0.452928 C23 C 0.934677 1.300397 0.447258 C11 C 0.868447 1.231288 0.508855 C24 C 1.167653 1.308571 0.686649 C12 C 1.035851 1.206213 0.593931 N4 N 0.666646 1.371901 0.530912 N2 N 0.830371 1.375516 0.415573 O5 O 1.065982 1.286591 0.421508 O3 O 0.614525 1.483760 0.423097 O6 O 0.735004 1.279279 0.654676 H7 H 0.456308 0.823315 0.205579 H19 H 0.553713 0.869681 0.417346 H8 H 0.736244 1.050800 0.551221 H20 H 0.728627 1.144201 0.264211 H9 H 0.546111 0.962905 0.130892 H21 H 0.580515 1.406817 0.567717 H10 H 0.865582 1.413114 0.366893 H22 H 1.280145 1.282074 0.739562 H11 H 1.107187 1.359663 0.744162 H23 H 1.221355 1.360373 0.649269 H12 H 0.987987 1.154518 0.633587 H24 H 1.100955 1.155216 0.539688 #END data_43 _total_energy -92.59 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.054300 _cell_length_b 12.903899 _cell_length_c 11.300200 _cell_angle_alpha 82.901332 _cell_angle_beta 63.650898 _cell_angle_gamma 67.958301 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251407 0.869741 0.468836 C13 C 0.307376 0.860715 0.331797 C2 C 0.289802 0.956695 0.258975 C14 C 0.216090 1.063694 0.322190 C3 C 0.159122 1.072085 0.460119 C15 C 0.176954 0.975878 0.532558 C4 C 0.250815 1.255101 0.291225 C16 C -0.028873 1.391237 0.399293 C5 C 0.027566 1.227908 0.263165 C17 C 0.201610 1.175128 0.241319 C6 C 0.295193 1.258137 0.005283 C18 C 0.309544 1.153127 0.085407 N1 N 0.132674 1.350608 0.368907 N3 N -0.071390 1.325756 0.343255 O1 O -0.021494 1.189041 0.204398 O4 O -0.123273 1.477978 0.465148 O2 O 0.391020 1.239281 0.256244 H13 H 0.265120 0.794856 0.525457 H1 H 0.365162 0.778596 0.280456 H14 H 0.332965 0.947421 0.152500 H2 H 0.099242 1.153783 0.512243 H15 H 0.131899 0.984562 0.639502 H3 H 0.169813 1.401952 0.398214 H16 H -0.185476 1.358685 0.353552 H4 H 0.372557 1.234468 -0.100078 H17 H 0.332715 1.316685 0.034195 H5 H 0.173292 1.301796 0.015633 H18 H 0.433159 1.109614 0.070487 H6 H 0.275415 1.094887 0.052117 C19 C 0.366694 0.049583 0.710643 C7 C 0.334802 0.150935 0.649448 C20 C 0.182873 0.233842 0.701742 C8 C 0.059991 0.216814 0.816763 C21 C 0.092727 0.114361 0.877173 C9 C 0.244833 0.031691 0.824538 C22 C -0.102281 0.404576 0.941031 C10 C -0.281431 0.372688 1.169862 C23 C -0.248451 0.270381 0.978705 C11 C -0.115824 0.313045 0.876803 C24 C -0.332344 0.452237 0.802055 C12 C -0.165932 0.362398 0.759559 N4 N -0.177026 0.421529 1.078267 N2 N -0.310633 0.298861 1.112699 O5 O -0.303574 0.218047 0.941707 O3 O -0.345375 0.395274 1.288594 O6 O -0.033504 0.466027 0.872078 H7 H 0.485147 -0.014959 0.669715 H19 H 0.428246 0.166193 0.560159 H8 H 0.160655 0.311601 0.651455 H20 H -0.000561 0.097919 0.965205 H9 H 0.267335 -0.047076 0.873305 H21 H -0.164797 0.483404 1.115931 H10 H -0.397413 0.269819 1.175896 H22 H -0.355157 0.479761 0.714750 H11 H -0.344153 0.526326 0.849764 H23 H -0.425227 0.420207 0.869565 H12 H -0.075945 0.395721 0.689547 H24 H -0.156159 0.290722 0.709131 #END data_44 _total_energy -92.58 kJ/mol _symmetry_space_group_name_H-M 'P21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 10.704300 _cell_length_b 11.591900 _cell_length_c 10.148000 _cell_angle_alpha 90.000000 _cell_angle_beta 106.591602 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458273 0.223361 0.949420 C2 C 0.526346 0.161223 1.065648 C3 C 0.638468 0.207316 1.157468 C4 C 0.684304 0.316877 1.134690 C5 C 0.615823 0.378453 1.017065 C6 C 0.503760 0.332023 0.925519 C7 C 0.862469 0.485369 1.200825 C8 C 1.063847 0.384325 1.183936 C9 C 0.919442 0.284444 1.303082 C10 C 0.808081 0.374365 1.251813 C11 C 0.832833 0.467218 1.496441 C12 C 0.743929 0.407009 1.369983 N1 N 0.976546 0.476347 1.161259 N2 N 1.028627 0.292682 1.254724 O1 O 0.911637 0.206802 1.381876 O2 O 1.163928 0.385469 1.149116 O3 O 0.806364 0.578079 1.192944 H1 H 0.370957 0.187281 0.877926 H2 H 0.492631 0.076077 1.085650 H3 H 0.690493 0.156699 1.246487 H4 H 0.650004 0.462762 0.995387 H5 H 0.452222 0.381545 0.835040 H6 H 1.005675 0.548648 1.121128 H7 H 1.096346 0.228858 1.283855 H8 H 0.778100 0.484904 1.570697 H9 H 0.868671 0.550174 1.469809 H10 H 0.916525 0.413174 1.548577 H11 H 0.659474 0.461548 1.322115 H12 H 0.706834 0.325987 1.400062 #END data_45 _total_energy -92.49 kJ/mol _symmetry_space_group_name_H-M 'P212121' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 20.253500 _cell_length_b 7.053900 _cell_length_c 8.401200 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352665 0.588834 0.864057 C2 C 0.301778 0.464715 0.822642 C3 C 0.236116 0.526054 0.823057 C4 C 0.220240 0.713393 0.864621 C5 C 0.271648 0.836940 0.907224 C6 C 0.337235 0.774994 0.906639 C7 C 0.135797 0.998533 0.874280 C8 C 0.064413 0.966763 1.115848 C9 C 0.100113 0.672429 0.973734 C10 C 0.143676 0.781929 0.853465 C11 C 0.049321 0.801044 0.634071 C12 C 0.118931 0.733018 0.676057 N1 N 0.099703 1.069299 1.002473 N2 N 0.067084 0.771217 1.093377 O1 O 0.089707 0.503284 0.954307 O2 O 0.032393 1.041441 1.221694 O3 O 0.155648 1.105864 0.770546 H1 H 0.403801 0.540768 0.863755 H2 H 0.312852 0.318686 0.789758 H3 H 0.197324 0.426076 0.791893 H4 H 0.260875 0.982068 0.942420 H5 H 0.376274 0.873619 0.939995 H6 H 0.093732 1.212608 1.007039 H7 H 0.036941 0.693602 1.165317 H8 H 0.037728 0.761476 0.510812 H9 H 0.044971 0.955758 0.642695 H10 H 0.011820 0.735567 0.710658 H11 H 0.155150 0.796648 0.595118 H12 H 0.122348 0.578759 0.662359 #END data_46 _total_energy -92.30 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 6.990800 _cell_length_b 34.078200 _cell_length_c 10.234000 _cell_angle_alpha 90.000000 _cell_angle_beta 103.507400 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/a' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598116 0.957999 0.346024 C13 C 0.539689 0.929857 0.427974 C2 C 0.609604 0.891349 0.430842 C14 C 0.740048 0.880326 0.351780 C3 C 0.796985 0.908729 0.268928 C15 C 0.726711 0.947208 0.266380 C4 C 0.762924 0.808363 0.455921 C16 C 1.115207 0.794717 0.566415 C5 C 1.038435 0.832174 0.350195 C17 C 0.814412 0.835021 0.345804 C6 C 0.735791 0.777061 0.172097 C18 C 0.690169 0.819480 0.203437 N1 N 0.913305 0.792892 0.556896 N3 N 1.165140 0.814660 0.460259 O1 O 1.100971 0.843275 0.254453 O4 O 1.236476 0.779183 0.656855 O2 O 0.591875 0.799276 0.449811 H13 H 0.543405 0.987994 0.343857 H1 H 0.438734 0.937702 0.490367 H14 H 0.560292 0.869879 0.494496 H2 H 0.895429 0.900971 0.204914 H15 H 0.773218 0.968736 0.201355 H3 H 0.871418 0.775475 0.626180 H16 H 1.309898 0.813365 0.457918 H4 H 0.644026 0.768580 0.073806 H17 H 0.703499 0.756504 0.246646 H5 H 0.889908 0.773454 0.167119 H18 H 0.534291 0.822454 0.204261 H6 H 0.718742 0.839231 0.125579 C19 C 0.717675 0.806479 0.824219 C7 C 0.638805 0.841934 0.767596 C20 C 0.757602 0.875258 0.775409 C8 C 0.958149 0.873652 0.839911 C21 C 1.036009 0.837971 0.897432 C9 C 0.916663 0.804709 0.889363 C22 C 0.999906 0.947383 0.892457 C10 C 0.917180 0.980784 0.668597 C23 C 1.103195 0.917468 0.690875 C11 C 1.091232 0.911562 0.837902 C24 C 1.443058 0.943007 0.921639 C12 C 1.311050 0.907498 0.927061 N4 N 0.917518 0.977320 0.804298 N2 N 1.011932 0.949980 0.620048 O5 O 1.206651 0.895993 0.640804 O3 O 0.846327 1.008799 0.599862 O6 O 1.015789 0.951275 1.013267 H7 H 0.624842 0.780532 0.818087 H19 H 0.483629 0.843907 0.716877 H8 H 0.692178 0.902622 0.731693 H20 H 1.190088 0.835930 0.949919 H9 H 0.980581 0.777346 0.934671 H21 H 0.865532 1.001077 0.845584 H10 H 1.029917 0.953472 0.524784 H22 H 1.590733 0.937441 0.984499 H11 H 1.386923 0.969606 0.960267 H23 H 1.459134 0.948650 0.819186 H12 H 1.301820 0.901912 1.030916 H24 H 1.373270 0.881183 0.891319 #END data_47 _total_energy -92.21 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 15.098400 _cell_length_b 14.944100 _cell_length_c 6.859600 _cell_angle_alpha 67.905002 _cell_angle_beta 89.588704 _cell_angle_gamma 62.217901 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063036 0.811684 0.845737 C13 C 0.100716 0.821059 1.018106 C2 C 0.152838 0.880383 0.986491 C14 C 0.167938 0.931760 0.781061 C3 C 0.130456 0.921264 0.608861 C15 C 0.078372 0.861872 0.641218 C4 C 0.255931 1.015428 0.941225 C16 C 0.127087 1.219259 0.771247 C5 C 0.172600 1.113433 0.542983 C17 C 0.231929 0.998591 0.740629 C6 C 0.410954 0.965703 0.646544 C18 C 0.336262 0.921393 0.690793 N1 N 0.196024 1.119618 0.942944 N3 N 0.119854 1.209205 0.578929 O1 O 0.170480 1.120538 0.359428 O4 O 0.080025 1.307726 0.786250 O2 O 0.324457 0.939445 1.095287 H13 H 0.022471 0.765373 0.870678 H1 H 0.089857 0.782027 1.179019 H14 H 0.182350 0.885498 1.123781 H2 H 0.142316 0.958620 0.448410 H15 H 0.049903 0.855007 0.504961 H3 H 0.209952 1.126340 1.080461 H16 H 0.077336 1.282319 0.446655 H4 H 0.480083 0.906816 0.613542 H17 H 0.434995 0.974786 0.785302 H5 H 0.377953 1.046223 0.505540 H18 H 0.372119 0.839648 0.828732 H6 H 0.315679 0.910336 0.551908 C19 C 0.395373 0.667734 0.590474 C7 C 0.381492 0.639777 0.424921 C20 C 0.346285 0.564759 0.457044 C8 C 0.324028 0.516536 0.655844 C21 C 0.338892 0.544463 0.821970 C9 C 0.374103 0.619512 0.789130 C22 C 0.195364 0.481483 0.494387 C10 C 0.063922 0.540250 0.712076 C23 C 0.245300 0.398582 0.903165 C11 C 0.284257 0.427921 0.687867 C24 C 0.362219 0.225214 0.712740 C12 C 0.380308 0.321064 0.689207 N4 N 0.096503 0.542669 0.520543 N2 N 0.142149 0.466886 0.894188 O5 O 0.302112 0.325970 1.075687 O3 O -0.025280 0.594501 0.720119 O6 O 0.209831 0.479151 0.320348 H7 H 0.422861 0.726155 0.565195 H19 H 0.398127 0.676189 0.269108 H8 H 0.337108 0.543489 0.326217 H20 H 0.323870 0.507178 0.978871 H9 H 0.384917 0.639956 0.920487 H21 H 0.039769 0.587596 0.386813 H10 H 0.119245 0.455653 1.037378 H22 H 0.433415 0.155032 0.712571 H11 H 0.304147 0.249759 0.578959 H23 H 0.338934 0.194552 0.864553 H12 H 0.406079 0.348028 0.539122 H24 H 0.440498 0.293410 0.821724 #END data_48 _total_energy -92.15 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.742700 _cell_length_b 9.277200 _cell_length_c 16.428900 _cell_angle_alpha 116.550671 _cell_angle_beta 107.384701 _cell_angle_gamma 99.894297 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808728 0.405218 0.487209 C13 C 0.793660 0.236375 0.421965 C2 C 0.655945 0.122477 0.336130 C14 C 0.530692 0.175914 0.313897 C3 C 0.546389 0.345527 0.380247 C15 C 0.684327 0.458986 0.465992 C4 C 0.387498 0.034582 0.122633 C16 C 0.184583 0.159628 0.089572 C5 C 0.231851 0.096816 0.226514 C17 C 0.370331 0.043152 0.214866 C6 C 0.180912 -0.284417 0.106663 C18 C 0.332082 -0.147564 0.196494 N1 N 0.300048 0.097964 0.072215 N3 N 0.157789 0.154851 0.167175 O1 O 0.180197 0.075136 0.281109 O4 O 0.110416 0.207895 0.039333 O2 O 0.467784 -0.039856 0.089157 H13 H 0.916117 0.493791 0.554093 H1 H 0.889290 0.191900 0.437542 H14 H 0.646601 -0.008900 0.287064 H2 H 0.450666 0.390007 0.365956 H15 H 0.693741 0.590044 0.516284 H3 H 0.312515 0.085018 0.010171 H16 H 0.064816 0.184060 0.175501 H4 H 0.166001 -0.408173 0.102175 H17 H 0.180191 -0.304898 0.035354 H5 H 0.081024 -0.250276 0.114021 H18 H 0.429411 -0.187105 0.188491 H6 H 0.331288 -0.133050 0.266332 C19 C 0.475372 0.777729 0.440487 C7 C 0.635332 0.856169 0.483495 C20 C 0.717047 0.808629 0.424870 C8 C 0.639792 0.681711 0.321793 C21 C 0.479068 0.602573 0.279263 C9 C 0.397812 0.650525 0.338172 C22 C 0.895515 0.762703 0.298064 C10 C 0.797199 0.844066 0.171697 C23 C 0.638090 0.570152 0.144010 C11 C 0.735268 0.620411 0.253390 C24 C 0.843919 0.369844 0.196084 C12 C 0.757794 0.457465 0.255857 N4 N 0.904058 0.869169 0.259591 N2 N 0.668766 0.693176 0.118780 O5 O 0.532763 0.431325 0.082767 O3 O 0.816664 0.942048 0.142116 O6 O 1.008431 0.787114 0.367428 H7 H 0.411883 0.814877 0.486297 H19 H 0.697886 0.955145 0.563314 H8 H 0.841763 0.870415 0.460388 H20 H 0.416132 0.501904 0.199979 H9 H 0.273084 0.587357 0.303405 H21 H 1.005341 0.969704 0.294955 H10 H 0.595651 0.663268 0.049776 H22 H 0.854096 0.259175 0.202773 H11 H 0.961066 0.457551 0.224669 H23 H 0.782523 0.320751 0.115759 H12 H 0.819468 0.501108 0.335237 H24 H 0.642799 0.365746 0.227467 #END data_49 _total_energy -92.13 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.982200 _cell_length_b 12.362200 _cell_length_c 15.483300 _cell_angle_alpha 90.556074 _cell_angle_beta 64.682902 _cell_angle_gamma 83.801402 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218395 0.452428 0.048429 C13 C 0.330885 0.348287 0.017933 C2 C 0.464604 0.321969 -0.078967 C14 C 0.488575 0.399759 -0.147191 C3 C 0.373745 0.504052 -0.116028 C15 C 0.240212 0.530015 -0.019058 C4 C 0.878015 0.355766 -0.267261 C16 C 0.981401 0.509553 -0.375297 C5 C 0.618504 0.451997 -0.326411 C17 C 0.647721 0.367626 -0.258077 C6 C 0.748692 0.212059 -0.394597 C18 C 0.601634 0.253008 -0.291122 N1 N 1.017408 0.428171 -0.320446 N3 N 0.780194 0.516126 -0.374516 O1 O 0.463385 0.455669 -0.344143 O4 O 1.115955 0.567223 -0.422137 O2 O 0.942902 0.277847 -0.234852 H13 H 0.114177 0.472787 0.123971 H1 H 0.315117 0.286531 0.069523 H14 H 0.548779 0.239939 -0.101016 H2 H 0.386293 0.565594 -0.167302 H15 H 0.152938 0.611564 0.003366 H3 H 1.169407 0.414747 -0.326635 H16 H 0.756400 0.567899 -0.420773 H4 H 0.703760 0.134572 -0.410688 H17 H 0.916251 0.196999 -0.406627 H5 H 0.735476 0.269632 -0.445849 H18 H 0.613815 0.192708 -0.241677 H6 H 0.434935 0.264574 -0.280479 C19 C 0.264048 0.015363 0.951458 C7 C 0.269889 -0.096919 0.937391 C20 C 0.226966 -0.138974 0.864236 C8 C 0.177917 -0.069189 0.803549 C21 C 0.170878 0.043656 0.818596 C9 C 0.213906 0.085354 0.891830 C22 C 0.148225 -0.240150 0.707459 C10 C 0.506354 -0.253482 0.567109 C23 C 0.289691 -0.070374 0.622113 C11 C 0.129022 -0.113200 0.716542 C24 C -0.181228 -0.095550 0.662435 C12 C -0.109286 -0.065277 0.739084 N4 N 0.339940 -0.296280 0.640727 N2 N 0.469237 -0.141099 0.562710 O5 O 0.264735 0.023306 0.600719 O3 O 0.666391 -0.309628 0.509911 O6 O 0.003346 -0.290404 0.758433 H7 H 0.297431 0.048007 1.008532 H19 H 0.307794 -0.152755 0.983485 H8 H 0.230407 -0.226676 0.855389 H20 H 0.130089 0.099954 0.773748 H9 H 0.207667 0.173241 0.902006 H21 H 0.353680 -0.379197 0.640348 H10 H 0.578818 -0.108993 0.504504 H22 H -0.347253 -0.059775 0.684176 H11 H -0.175324 -0.184096 0.652774 H23 H -0.084054 -0.063975 0.593247 H12 H -0.212482 -0.095292 0.807943 H24 H -0.122184 0.023580 0.749045 #END data_50 _total_energy -92.12 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 14.173200 _cell_length_b 7.649800 _cell_length_c 11.995400 _cell_angle_alpha 90.000185 _cell_angle_beta 89.999900 _cell_angle_gamma 114.807396 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701683 0.139216 0.079850 C13 C 0.611562 -0.019414 0.047918 C2 C 0.611902 -0.128415 -0.045532 C14 C 0.702805 -0.080732 -0.108652 C3 C 0.792908 0.079790 -0.076460 C15 C 0.792210 0.188388 0.017055 C4 C 0.672783 -0.423738 -0.166355 C16 C 0.856036 -0.388852 -0.179301 C5 C 0.809428 -0.144494 -0.274086 C17 C 0.702032 -0.217642 -0.213067 C6 C 0.604980 -0.334437 -0.403673 C18 C 0.616981 -0.214429 -0.298172 N1 N 0.752883 -0.479344 -0.144534 N3 N 0.877788 -0.224099 -0.243006 O1 O 0.835310 -0.017125 -0.344355 O4 O 0.920410 -0.451542 -0.159005 O2 O 0.582822 -0.533105 -0.145304 H13 H 0.701274 0.224067 0.152676 H1 H 0.540073 -0.059440 0.095631 H14 H 0.540409 -0.250112 -0.069333 H2 H 0.864129 0.122259 -0.124634 H15 H 0.863155 0.312212 0.040431 H3 H 0.732390 -0.609402 -0.106675 H16 H 0.949862 -0.164986 -0.278128 H4 H 0.545515 -0.322442 -0.457798 H17 H 0.579869 -0.487652 -0.384333 H5 H 0.677493 -0.283768 -0.451713 H18 H 0.542792 -0.264824 -0.253433 H6 H 0.639384 -0.063073 -0.320104 C19 C 0.798307 0.360791 0.579848 C7 C 0.888429 0.519412 0.547913 C20 C 0.888099 0.628423 0.454460 C8 C 0.797189 0.580739 0.391352 C21 C 0.707086 0.420215 0.423536 C9 C 0.707782 0.311616 0.517054 C22 C 0.827210 0.923744 0.333642 C10 C 0.643966 0.888842 0.320697 C23 C 0.690570 0.644499 0.225916 C11 C 0.797974 0.717648 0.286934 C24 C 0.895012 0.834449 0.096326 C12 C 0.883028 0.714439 0.201829 N4 N 0.747108 0.979347 0.355472 N2 N 0.622218 0.724091 0.256994 O5 O 0.664690 0.517130 0.155639 O3 O 0.579581 0.951521 0.340992 O6 O 0.917180 1.033113 0.354701 H7 H 0.798725 0.275929 0.652665 H19 H 0.959926 0.559429 0.595625 H8 H 0.959583 0.750112 0.430667 H20 H 0.635867 0.377755 0.375363 H9 H 0.636836 0.187791 0.540422 H21 H 0.767609 1.109394 0.393329 H10 H 0.550135 0.664977 0.221873 H22 H 0.954488 0.822456 0.042201 H11 H 0.920131 0.987662 0.115663 H23 H 0.822510 0.783768 0.048286 H12 H 0.957206 0.764836 0.246567 H24 H 0.860616 0.563084 0.179890 #END data_51 _total_energy -92.09 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 15.337100 _cell_length_b 7.267700 _cell_length_c 11.900000 _cell_angle_alpha 77.292236 _cell_angle_beta 89.498102 _cell_angle_gamma 65.353698 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833166 0.991227 0.854460 C13 C 0.797981 1.068258 0.737835 C2 C 0.714666 1.254018 0.701810 C14 C 0.665126 1.366557 0.782104 C3 C 0.700580 1.287285 0.899321 C15 C 0.783924 1.101460 0.934953 C4 C 0.626026 1.740376 0.702203 C16 C 0.579611 1.894347 0.874072 C5 C 0.508335 1.659221 0.834444 C17 C 0.576580 1.592941 0.738300 C6 C 0.425650 1.813857 0.584864 C18 C 0.512130 1.603911 0.630502 N1 N 0.629021 1.862476 0.776199 N3 N 0.521448 1.788302 0.897074 O1 O 0.443843 1.602722 0.854232 O4 O 0.584360 2.009720 0.931958 O2 O 0.661313 1.752682 0.609883 H13 H 0.898074 0.846378 0.882394 H1 H 0.835220 0.983866 0.673855 H14 H 0.688191 1.309597 0.610640 H2 H 0.662991 1.369093 0.963881 H15 H 0.810068 1.043249 1.026405 H3 H 0.665077 1.952665 0.751123 H16 H 0.477778 1.823513 0.961580 H4 H 0.385747 1.805187 0.511560 H17 H 0.448124 1.939711 0.553733 H5 H 0.375435 1.855690 0.650983 H18 H 0.559717 1.563450 0.561887 H6 H 0.487791 1.480312 0.658112 C19 C 0.900785 0.471169 0.746653 C7 C 0.913624 0.576663 0.639270 C20 C 0.988201 0.640621 0.627994 C8 C 1.051570 0.599449 0.724239 C21 C 1.037743 0.494609 0.832071 C9 C 0.963081 0.430938 0.842940 C22 C 1.186176 0.631303 0.595544 C10 C 1.334536 0.328556 0.701309 C23 C 1.218350 0.559219 0.814480 C11 C 1.139276 0.672520 0.709493 C24 C 1.157801 1.022051 0.683755 C12 C 1.089528 0.915499 0.702964 N4 N 1.272968 0.455934 0.602561 N2 N 1.302377 0.390037 0.802679 O5 O 1.206876 0.613196 0.905872 O3 O 1.410965 0.181180 0.698749 O6 O 1.147410 0.746407 0.501332 H7 H 0.842596 0.421533 0.755295 H19 H 0.865450 0.610253 0.563274 H8 H 0.996065 0.724420 0.543643 H20 H 1.084687 0.463275 0.908612 H9 H 0.953899 0.349611 0.927535 H21 H 1.298714 0.426530 0.526122 H10 H 1.349923 0.311792 0.874565 H22 H 1.117603 1.188497 0.680995 H11 H 1.189852 1.010359 0.601346 H23 H 1.215754 0.956530 0.754196 H12 H 1.030988 0.987608 0.633039 H24 H 1.056620 0.934341 0.784288 #END data_52 _total_energy -92.08 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.180100 _cell_length_b 10.325600 _cell_length_c 12.959800 _cell_angle_alpha 71.923671 _cell_angle_beta 80.024801 _cell_angle_gamma 77.699401 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.834536 0.019393 0.367017 C13 C 0.900442 0.103925 0.271726 C2 C 1.056126 0.082345 0.244450 C14 C 1.148789 -0.024796 0.312118 C3 C 1.081754 -0.108700 0.408181 C15 C 0.926013 -0.086752 0.435140 C4 C 1.364890 -0.204858 0.272362 C16 C 1.504022 -0.291050 0.437029 C5 C 1.405023 -0.037982 0.370441 C17 C 1.325823 -0.055884 0.281310 C6 C 1.554024 0.010617 0.131920 C18 C 1.385271 0.042657 0.166397 N1 N 1.443471 -0.307237 0.351272 N3 N 1.480149 -0.154701 0.440925 O1 O 1.412945 0.077446 0.373484 O4 O 1.575511 -0.386583 0.500548 O2 O 1.338792 -0.230898 0.192251 H13 H 0.713199 0.036404 0.388186 H1 H 0.830899 0.187653 0.217820 H14 H 1.104826 0.150501 0.170346 H2 H 1.150652 -0.191175 0.463175 H15 H 0.876632 -0.153361 0.510083 H3 H 1.470875 -0.403362 0.340271 H16 H 1.534744 -0.137790 0.496366 H4 H 1.583343 0.083074 0.052407 H17 H 1.588093 -0.094163 0.122846 H5 H 1.620240 0.022228 0.190343 H18 H 1.321943 0.033868 0.105211 H6 H 1.353752 0.149030 0.171995 C19 C 0.497560 0.489049 0.148292 C7 C 0.559752 0.408209 0.243608 C20 C 0.695291 0.429356 0.265669 C8 C 0.770940 0.532380 0.192632 C21 C 0.708210 0.612569 0.096595 C9 C 0.572641 0.591053 0.074864 C22 C 0.893190 0.716595 0.216965 C10 C 1.063173 0.787809 0.043905 C23 C 1.049228 0.536654 0.126555 C11 C 0.922417 0.564125 0.216181 C24 C 1.116787 0.501707 0.359847 C12 C 0.974909 0.471274 0.331474 N4 N 0.959247 0.812959 0.130496 N2 N 1.101879 0.648485 0.047848 O5 O 1.110321 0.418565 0.128812 O3 O 1.118783 0.878719 -0.026742 O6 O 0.822007 0.751038 0.295870 H7 H 0.391960 0.472369 0.131195 H19 H 0.503084 0.327705 0.301618 H8 H 0.742164 0.364075 0.339930 H20 H 0.765264 0.691721 0.037559 H9 H 0.526144 0.654720 -0.000172 H21 H 0.939235 0.911922 0.135346 H10 H 1.187563 0.625557 -0.008548 H22 H 1.143109 0.432618 0.440235 H11 H 1.102044 0.608191 0.364327 H23 H 1.214263 0.483975 0.300557 H12 H 0.880370 0.486257 0.393526 H24 H 0.991403 0.363335 0.330424 #END data_53 _total_energy -91.97 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 13.930100 _cell_length_b 14.202500 _cell_length_c 6.944100 _cell_angle_alpha 83.548198 _cell_angle_beta 75.353900 _cell_angle_gamma 65.276201 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616259 0.815550 0.886168 C13 C 0.543500 0.836237 1.071767 C2 C 0.431709 0.875309 1.085680 C14 C 0.390697 0.894140 0.913571 C3 C 0.464352 0.873844 0.727450 C15 C 0.576079 0.834763 0.714232 C4 C 0.228886 0.949506 0.729524 C16 C 0.166056 1.142340 0.727174 C5 C 0.205453 1.044292 1.040542 C17 C 0.259722 0.937973 0.935112 C6 C 0.097289 0.884629 1.101652 C18 C 0.218591 0.857626 1.071077 N1 N 0.194905 1.047499 0.640931 N3 N 0.173475 1.134142 0.925205 O1 O 0.191928 1.050325 1.220413 O4 O 0.133876 1.225091 0.639549 O2 O 0.235232 0.875189 0.645732 H13 H 0.703355 0.785147 0.875589 H1 H 0.573345 0.822154 1.207509 H14 H 0.376674 0.891775 1.231915 H2 H 0.435056 0.889149 0.591232 H15 H 0.631610 0.819528 0.568071 H3 H 0.180807 1.051833 0.502535 H16 H 0.143514 1.202688 0.997508 H4 H 0.076816 0.825031 1.195343 H17 H 0.074685 0.887270 0.960166 H5 H 0.047213 0.959108 1.177368 H18 H 0.266584 0.781729 1.000079 H6 H 0.239405 0.852810 1.215006 C19 C 0.452431 0.643503 0.651765 C7 C 0.526830 0.582891 0.765221 C20 C 0.633382 0.519662 0.672587 C8 C 0.667503 0.516235 0.464147 C21 C 0.591992 0.576855 0.351111 C9 C 0.485527 0.639961 0.444383 C22 C 0.858316 0.499326 0.411623 C10 C 0.877512 0.580965 0.073487 C23 C 0.812586 0.438220 0.128207 C11 C 0.792461 0.445075 0.359991 C24 C 0.941785 0.255557 0.361156 C12 C 0.825500 0.331041 0.449518 N4 N 0.883484 0.569174 0.272603 N2 N 0.841686 0.513320 0.013549 O5 O 0.798949 0.373782 0.048317 O3 O 0.904550 0.642366 -0.039438 O6 O 0.883431 0.486690 0.571989 H7 H 0.369404 0.692689 0.724208 H19 H 0.502321 0.584305 0.927232 H8 H 0.689456 0.472390 0.764285 H20 H 0.615445 0.574664 0.189350 H9 H 0.428457 0.686382 0.353407 H21 H 0.918752 0.610752 0.315908 H10 H 0.845979 0.513496 -0.135134 H22 H 0.956831 0.178795 0.430310 H11 H 1.001753 0.280387 0.389218 H23 H 0.955841 0.246332 0.200292 H12 H 0.812901 0.336655 0.610915 H24 H 0.767473 0.302956 0.423966 #END data_54 _total_energy -91.96 kJ/mol _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.420400 _cell_length_b 10.246500 _cell_length_c 6.657100 _cell_angle_alpha 83.383746 _cell_angle_beta 62.774998 _cell_angle_gamma 73.026899 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346684 0.695348 0.478626 C2 C 0.341111 0.645067 0.685722 C3 C 0.203587 0.661791 0.878581 C4 C 0.068808 0.728996 0.867327 C5 C 0.075440 0.780121 0.658817 C6 C 0.213223 0.763160 0.466383 C7 C -0.218384 0.751215 1.030236 C8 C -0.334699 1.002946 1.094281 C9 C -0.118866 0.895246 1.183906 C10 C -0.090452 0.754780 1.087766 C11 C -0.238661 0.656658 1.486457 C12 C -0.088441 0.642597 1.275971 N1 N -0.321329 0.873475 1.028511 N2 N -0.230365 1.005126 1.168978 O1 O -0.050778 0.908724 1.285278 O2 O -0.431784 1.104119 1.093609 O3 O -0.234664 0.642586 1.001320 H1 H 0.453969 0.682294 0.328516 H2 H 0.444158 0.592401 0.698716 H3 H 0.202371 0.622906 1.038366 H4 H -0.026800 0.834538 0.645321 H5 H 0.215432 0.803621 0.306428 H6 H -0.404393 0.866509 0.992934 H7 H -0.246004 1.095741 1.237504 H8 H -0.226387 0.575050 1.603906 H9 H -0.326009 0.647301 1.444629 H10 H -0.277039 0.754218 1.576532 H11 H -0.050886 0.542900 1.192790 H12 H -0.002435 0.648688 1.323312 #END data_55 _total_energy -91.94 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 15.067500 _cell_length_b 25.956700 _cell_length_c 6.919700 _cell_angle_alpha 90.000000 _cell_angle_beta 62.616298 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178292 0.539881 0.475049 C13 C 0.109522 0.546039 0.393894 C2 C 0.017405 0.569853 0.519850 C14 C -0.007426 0.588104 0.729618 C3 C 0.061843 0.581435 0.810642 C15 C 0.153869 0.557599 0.684117 C4 C -0.135242 0.630378 1.108924 C16 C -0.271614 0.564591 1.263132 C5 C -0.201746 0.587708 0.869185 C17 C -0.113452 0.618516 0.869443 C6 C -0.191334 0.706989 0.839311 C18 C -0.099775 0.671647 0.744332 N1 N -0.204671 0.599826 1.275611 N3 N -0.265464 0.560821 1.056469 O1 O -0.215280 0.586405 0.708094 O4 O -0.332179 0.540571 1.420031 O2 O -0.092391 0.665247 1.151082 H13 H 0.250023 0.521286 0.376708 H1 H 0.127100 0.532248 0.231462 H14 H -0.035284 0.573716 0.453762 H2 H 0.044193 0.594429 0.973826 H15 H 0.206424 0.552920 0.750527 H3 H -0.213639 0.606906 1.428355 H16 H -0.319475 0.539000 1.046804 H4 H -0.174356 0.742806 0.744597 H17 H -0.212466 0.717585 1.008456 H5 H -0.255850 0.689187 0.832293 H18 H -0.035824 0.690897 0.748083 H6 H -0.078748 0.662791 0.573768 C19 C 0.120857 0.696827 0.156726 C7 C 0.153851 0.692772 -0.067172 C20 C 0.252979 0.679503 -0.206830 C8 C 0.320932 0.669907 -0.124471 C21 C 0.287356 0.674432 0.100669 C9 C 0.188163 0.687707 0.239721 C22 C 0.429165 0.607764 -0.435756 C10 C 0.451374 0.541877 -0.197634 C23 C 0.494622 0.633649 -0.168822 C11 C 0.435447 0.652617 -0.292355 C24 C 0.593220 0.695180 -0.606437 C12 C 0.485428 0.702358 -0.429465 N4 N 0.425153 0.557962 -0.356660 N2 N 0.484992 0.581626 -0.112667 O5 O 0.539655 0.662708 -0.105505 O3 O 0.448328 0.496936 -0.143124 O6 O 0.418693 0.614866 -0.598736 H7 H 0.043595 0.707201 0.265315 H19 H 0.102507 0.699979 -0.134979 H8 H 0.277078 0.677110 -0.380831 H20 H 0.338557 0.668034 0.169115 H9 H 0.163864 0.690916 0.413893 H21 H 0.409115 0.529192 -0.435818 H10 H 0.513296 0.570402 -0.010995 H22 H 0.621785 0.731796 -0.692074 H11 H 0.598345 0.666662 -0.728203 H23 H 0.642809 0.683459 -0.537683 H12 H 0.438155 0.715366 -0.501975 H24 H 0.482153 0.731990 -0.313458 #END data_56 _total_energy -91.93 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.771400 _cell_length_b 17.014200 _cell_length_c 13.420300 _cell_angle_alpha 65.593824 _cell_angle_beta 62.234000 _cell_angle_gamma 64.809100 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665743 0.486874 0.122034 C13 C 0.884927 0.425999 0.119466 C2 C 0.936805 0.337308 0.118978 C14 C 0.769905 0.307993 0.120722 C3 C 0.549372 0.369442 0.124142 C15 C 0.498256 0.458068 0.124622 C4 C 1.055465 0.141918 0.139336 C16 C 1.181361 0.090708 -0.036707 C5 C 0.780386 0.195008 0.028961 C17 C 0.815318 0.203596 0.129866 C6 C 0.637194 0.068837 0.282990 C18 C 0.617911 0.168675 0.249983 N1 N 1.213801 0.094009 0.056526 N3 N 0.962364 0.142537 -0.044362 O1 O 0.586048 0.225534 0.022644 O4 O 1.328075 0.044439 -0.103056 O2 O 1.094333 0.127429 0.226583 H13 H 0.625572 0.555961 0.122478 H1 H 1.017481 0.447154 0.117947 H14 H 1.108009 0.290938 0.118163 H2 H 0.415108 0.348415 0.127408 H15 H 0.325915 0.504529 0.127177 H3 H 1.363556 0.050487 0.070799 H16 H 0.925770 0.134984 -0.104859 H4 H 0.496680 0.052116 0.365815 H17 H 0.803005 0.025000 0.295473 H5 H 0.619507 0.052716 0.216899 H18 H 0.629929 0.183353 0.318877 H6 H 0.448354 0.210782 0.241123 C19 C 0.856401 0.554839 0.335044 C7 C 0.784449 0.614494 0.241133 C20 C 0.568068 0.680232 0.260058 C8 C 0.419794 0.687604 0.373635 C21 C 0.492710 0.626954 0.467670 C9 C 0.709232 0.561321 0.448337 C22 C 0.210013 0.858450 0.307474 C10 C 0.186237 0.907509 0.465636 C23 C 0.048715 0.774811 0.521954 C11 C 0.170296 0.766279 0.393248 C24 C -0.228533 0.805349 0.375201 C12 C 0.013460 0.737790 0.364894 N4 N 0.239868 0.913526 0.349576 N2 N 0.092445 0.837076 0.545627 O5 O -0.067260 0.725618 0.601234 O3 O 0.211779 0.960719 0.494673 O6 O 0.230766 0.880163 0.204914 H7 H 1.025040 0.503621 0.320133 H19 H 0.896535 0.610197 0.152156 H8 H 0.515053 0.725293 0.185540 H20 H 0.380284 0.630004 0.556845 H9 H 0.762024 0.515086 0.522739 H21 H 0.288454 0.969118 0.289866 H10 H 0.031760 0.836007 0.631211 H22 H -0.327690 0.781292 0.354104 H11 H -0.218096 0.871787 0.314008 H23 H -0.328538 0.813067 0.464256 H12 H 0.107005 0.729603 0.275999 H24 H -0.002285 0.671490 0.424668 #END data_57 _total_energy -91.93 kJ/mol 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 14.438800 _cell_length_b 6.855500 _cell_length_c 25.502700 _cell_angle_alpha 90.000000 _cell_angle_beta 104.510600 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281885 0.837726 0.331286 C13 C 0.373260 0.761467 0.352605 C2 C 0.441097 0.761852 0.321934 C14 C 0.418672 0.839308 0.269283 C3 C 0.326429 0.914442 0.247989 C15 C 0.258812 0.913758 0.278809 C4 C 0.595124 0.762440 0.261911 C16 C 0.666870 1.096415 0.276229 C5 C 0.504070 1.057262 0.213767 C17 C 0.494899 0.842935 0.231865 C6 C 0.511479 0.697819 0.138853 C18 C 0.452895 0.705486 0.181199 N1 N 0.666930 0.895599 0.284650 N3 N 0.583703 1.165091 0.240644 O1 O 0.442815 1.132065 0.177392 O4 O 0.734562 1.201287 0.296689 O2 O 0.611065 0.587295 0.266360 H13 H 0.229079 0.837217 0.355234 H1 H 0.392405 0.700728 0.393397 H14 H 0.511451 0.699780 0.339266 H2 H 0.306363 0.972686 0.207022 H15 H 0.187728 0.973103 0.261412 H3 H 0.730044 0.838696 0.306460 H16 H 0.585133 1.307910 0.229833 H4 H 0.476712 0.599262 0.105840 H17 H 0.583942 0.641829 0.156028 H5 H 0.516548 0.841605 0.120868 H18 H 0.446862 0.559235 0.197420 H6 H 0.380173 0.756912 0.162625 C19 C 0.093272 0.726600 0.066263 C7 C 0.179298 0.813988 0.093412 C20 C 0.227826 0.938089 0.065848 C8 C 0.191119 0.976537 0.010444 C21 C 0.104233 0.889206 -0.016469 C9 C 0.055948 0.765203 0.011251 C22 C 0.352359 1.046333 -0.013587 C10 C 0.315249 0.918959 -0.108508 C23 C 0.198242 1.144285 -0.082186 C11 C 0.248733 1.124101 -0.020597 C24 C 0.305994 1.487944 -0.015659 C12 C 0.251281 1.331634 0.007183 N4 N 0.371523 0.936611 -0.055684 N2 N 0.230654 1.026153 -0.118387 O5 O 0.130129 1.253193 -0.098693 O3 O 0.339299 0.823810 -0.143324 O6 O 0.414883 1.072185 0.028064 H7 H 0.055531 0.630000 0.087812 H19 H 0.209295 0.786253 0.136397 H8 H 0.294205 1.005921 0.088039 H20 H 0.073157 0.918492 -0.059177 H9 H -0.011316 0.698989 -0.010548 H21 H 0.437630 0.874647 -0.048607 H10 H 0.192364 1.030546 -0.157785 H22 H 0.303987 1.626212 0.005754 H11 H 0.381484 1.448608 -0.010177 H23 H 0.273951 1.514640 -0.058818 H12 H 0.283235 1.311667 0.050612 H24 H 0.176827 1.377006 0.002472 #END data_58 _total_energy -91.91 kJ/mol 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 27.291600 _cell_length_b 6.804600 _cell_length_c 14.243800 _cell_angle_alpha 90.000000 _cell_angle_beta 111.755202 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025927 0.237403 0.570725 C13 C -0.028369 0.203572 0.536020 C2 C -0.049521 0.075656 0.587979 C14 C -0.016616 -0.020483 0.676006 C3 C 0.037971 0.013232 0.710008 C15 C 0.058955 0.141276 0.657806 C4 C -0.100421 -0.200010 0.686490 C16 C -0.117099 0.011317 0.815272 C5 C -0.024613 -0.095871 0.847205 C17 C -0.039419 -0.173381 0.737703 C6 C -0.028151 -0.540024 0.799008 C18 C -0.012407 -0.381269 0.739420 N1 N -0.132410 -0.092642 0.724659 N3 N -0.063119 0.002548 0.871555 O1 O 0.019793 -0.116136 0.910796 O4 O -0.148262 0.096552 0.844192 O2 O -0.120280 -0.308550 0.613836 H13 H 0.042347 0.337072 0.530110 H1 H -0.054729 0.276622 0.467952 H14 H -0.091892 0.050252 0.558818 H2 H 0.064598 -0.061389 0.777044 H15 H 0.101446 0.165209 0.685763 H3 H -0.172082 -0.104010 0.686399 H16 H -0.051429 0.061718 0.942182 H4 H -0.008048 -0.678211 0.795880 H17 H -0.070722 -0.569026 0.767262 H5 H -0.016623 -0.500296 0.878989 H18 H -0.023102 -0.427049 0.660518 H6 H 0.030428 -0.359025 0.771073 C19 C 0.166312 0.776283 0.684925 C7 C 0.168992 0.602506 0.634893 C20 C 0.204465 0.584793 0.585378 C8 C 0.237869 0.741390 0.584841 C21 C 0.235203 0.915121 0.635936 C9 C 0.199667 0.932189 0.685350 C22 C 0.294145 0.503759 0.518833 C10 C 0.231901 0.474175 0.339054 C23 C 0.247276 0.806220 0.420259 C11 C 0.277979 0.721982 0.525791 C24 C 0.370867 0.831485 0.525606 C12 C 0.330686 0.846939 0.576931 N4 N 0.267047 0.399972 0.430335 N2 N 0.224220 0.676447 0.340227 O5 O 0.243240 0.983562 0.405675 O3 O 0.211149 0.372632 0.264134 O6 O 0.329822 0.424663 0.587840 H7 H 0.138668 0.789794 0.723528 H19 H 0.143431 0.478976 0.634140 H8 H 0.206158 0.447180 0.547834 H20 H 0.261136 1.037957 0.638259 H9 H 0.198302 1.068614 0.724384 H21 H 0.277170 0.256187 0.429018 H10 H 0.202592 0.737558 0.272121 H22 H 0.405712 0.920630 0.567194 H11 H 0.384375 0.679755 0.525006 H23 H 0.354791 0.886781 0.447717 H12 H 0.348231 0.795678 0.655350 H24 H 0.318967 1.000525 0.578877 #END data_59 _total_energy -91.90 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 6.976800 _cell_length_b 25.132200 _cell_length_c 14.408800 _cell_angle_alpha 90.000000 _cell_angle_beta 102.134598 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909378 0.386135 0.965971 C13 C 1.085496 0.397575 0.938688 C2 C 1.091304 0.435128 0.867718 C14 C 0.920513 0.462071 0.822888 C3 C 0.743755 0.450069 0.850255 C15 C 0.738636 0.412480 0.921257 C4 C 1.129391 0.515204 0.718391 C16 C 1.135588 0.607881 0.782339 C5 C 0.821326 0.556680 0.756795 C17 C 0.919908 0.503858 0.736521 C6 C 0.764586 0.511254 0.554708 C18 C 0.795998 0.476099 0.643340 N1 N 1.219636 0.563441 0.748964 N3 N 0.938050 0.601351 0.784064 O1 O 0.643533 0.559543 0.748185 O4 O 1.224833 0.649239 0.804930 O2 O 1.212763 0.482902 0.677222 H13 H 0.905104 0.356836 1.021261 H1 H 1.220051 0.377239 0.972498 H14 H 1.229922 0.442938 0.847082 H2 H 0.608364 0.469641 0.815846 H15 H 0.599695 0.403899 0.941330 H3 H 1.358449 0.568692 0.738648 H16 H 0.868163 0.634701 0.799758 H4 H 0.682081 0.489047 0.493586 H17 H 0.904179 0.523259 0.537363 H5 H 0.679533 0.547056 0.562794 H18 H 0.876680 0.440005 0.632363 H6 H 0.654400 0.463548 0.657530 C19 C 0.603469 0.856311 0.813502 C7 C 0.421713 0.834058 0.773010 C20 C 0.406777 0.794755 0.703168 C8 C 0.573946 0.777092 0.672360 C21 C 0.756358 0.799384 0.713914 C9 C 0.770596 0.838688 0.783737 C22 C 0.417584 0.758647 0.497816 C10 C 0.702322 0.776078 0.421653 C23 C 0.751329 0.716631 0.563965 C11 C 0.549784 0.733436 0.586996 C24 C 0.400071 0.638776 0.544196 C12 C 0.447885 0.682336 0.619753 N4 N 0.508062 0.781680 0.430126 N2 N 0.813122 0.743276 0.490590 O5 O 0.855972 0.682753 0.610004 O3 O 0.767563 0.796552 0.357984 O6 O 0.239290 0.760391 0.487771 H7 H 0.614852 0.886913 0.867957 H19 H 0.289812 0.847145 0.795646 H8 H 0.263803 0.777671 0.673433 H20 H 0.889001 0.785960 0.692660 H9 H 0.913796 0.855423 0.814845 H21 H 0.419114 0.801368 0.375832 H10 H 0.950270 0.734507 0.481107 H22 H 0.333235 0.604702 0.573065 H11 H 0.295003 0.652606 0.481108 H23 H 0.532308 0.624243 0.522462 H12 H 0.314083 0.695093 0.641947 H24 H 0.548892 0.667025 0.682866 #END data_60 _total_energy -91.85 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 13.809800 _cell_length_b 7.157400 _cell_length_c 11.802600 _cell_angle_alpha 90.123698 _cell_angle_beta 89.573402 _cell_angle_gamma 89.525299 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158814 0.537842 0.927575 C13 C 0.076023 0.651022 0.924417 C2 C 0.037360 0.727767 1.024149 C14 C 0.081191 0.692875 1.129057 C3 C 0.164005 0.577843 1.131619 C15 C 0.202423 0.501399 1.031674 C4 C 0.121403 0.940888 1.270124 C16 C 0.187268 0.762456 1.434911 C5 C 0.036480 0.648455 1.342132 C17 C 0.044917 0.791811 1.244186 C6 C -0.090815 0.999805 1.339073 C18 C -0.057625 0.892423 1.233238 N1 N 0.187732 0.907490 1.356360 N3 N 0.110109 0.640184 1.422187 O1 O -0.034566 0.548885 1.352073 O4 O 0.246988 0.747471 1.510095 O2 O 0.122351 1.089243 1.219004 H13 H 0.188817 0.478070 0.849770 H1 H 0.040765 0.680314 0.844007 H14 H -0.027744 0.813899 1.019549 H2 H 0.198752 0.545791 1.211758 H15 H 0.266821 0.412725 1.035850 H3 H 0.237928 1.008436 1.369939 H16 H 0.102786 0.543028 1.484546 H4 H -0.161835 1.064622 1.323742 H17 H -0.040608 1.112296 1.360555 H5 H -0.098749 0.907292 1.412510 H18 H -0.052808 0.987200 1.160593 H6 H -0.110333 0.784356 1.212004 C19 C 0.340975 0.036080 0.065531 C7 C 0.297481 0.002148 -0.038871 C20 C 0.335360 0.080134 -0.138095 C8 C 0.417856 0.193353 -0.134586 C21 C 0.460762 0.227888 -0.029180 C9 C 0.422631 0.149603 0.069838 C22 C 0.376357 0.443211 -0.274455 C10 C 0.312144 0.266470 -0.440461 C23 C 0.463329 0.150490 -0.347587 C11 C 0.453687 0.293279 -0.248937 C24 C 0.588443 0.500479 -0.342322 C12 C 0.555583 0.392949 -0.237087 N4 N 0.310531 0.410977 -0.361176 N2 N 0.390025 0.143416 -0.428016 O5 O 0.535031 0.050342 -0.357706 O3 O 0.252773 0.252535 -0.515996 O6 O 0.374322 0.591234 -0.222584 H7 H 0.311332 -0.024730 0.142783 H19 H 0.233464 -0.085411 -0.043805 H8 H 0.299567 0.053137 -0.218198 H20 H 0.523822 0.317366 -0.023403 H9 H 0.457283 0.178305 0.150609 H21 H 0.259746 0.512478 -0.374463 H10 H 0.398169 0.046608 -0.490849 H22 H 0.659020 0.564548 -0.326407 H11 H 0.537631 0.613531 -0.363543 H23 H 0.597173 0.408200 -0.416122 H12 H 0.549966 0.487464 -0.164060 H24 H 0.608875 0.284281 -0.216085 #END data_61 _total_energy -91.84 kJ/mol 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 12.898500 _cell_length_b 6.743200 _cell_length_c 30.029101 _cell_angle_alpha 90.000000 _cell_angle_beta 66.495100 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200121 0.887340 0.443672 C13 C 0.144876 1.055433 0.469397 C2 C 0.087079 1.182199 0.450321 C14 C 0.083289 1.142484 0.405092 C3 C 0.139719 0.973941 0.379297 C15 C 0.197410 0.847579 0.398513 C4 C -0.085945 1.172883 0.381521 C16 C -0.019748 1.187877 0.291126 C5 C 0.100680 1.340977 0.329731 C17 C 0.018953 1.281875 0.381455 C6 C -0.078418 1.631791 0.388029 C18 C -0.025980 1.482585 0.411427 N1 N -0.095426 1.135468 0.337633 N3 N 0.075172 1.289114 0.290299 O1 O 0.177978 1.456253 0.324251 O4 O -0.036799 1.154129 0.254693 O2 O -0.166878 1.145659 0.419949 H13 H 0.245171 0.788761 0.458582 H1 H 0.146502 1.089311 0.504599 H14 H 0.045712 1.313257 0.470843 H2 H 0.139855 0.940798 0.343822 H15 H 0.240461 0.717570 0.377819 H3 H -0.170276 1.077708 0.339812 H16 H 0.126747 1.345223 0.257385 H4 H -0.105757 1.764162 0.411077 H17 H -0.153176 1.570657 0.384103 H5 H -0.017511 1.680462 0.352294 H18 H -0.087657 1.440606 0.447569 H6 H 0.046583 1.549250 0.416082 C19 C 0.354037 0.216774 0.523517 C7 C 0.371981 0.409062 0.504694 C20 C 0.431010 0.440919 0.454872 C8 C 0.472932 0.280340 0.422920 C21 C 0.455238 0.087514 0.442169 C9 C 0.396165 0.056359 0.492017 C22 C 0.462664 0.444157 0.348128 C10 C 0.416336 0.148488 0.309164 C23 C 0.578570 0.126222 0.334588 C11 C 0.542048 0.322029 0.365080 C24 C 0.726740 0.503852 0.307087 C12 C 0.650903 0.445804 0.359259 N4 N 0.400278 0.342190 0.326768 N2 N 0.506223 0.051583 0.314393 O5 O 0.664334 0.035423 0.329931 O3 O 0.359430 0.073079 0.289549 O6 O 0.450158 0.622911 0.354936 H7 H 0.308068 0.192221 0.562357 H19 H 0.340158 0.536103 0.528744 H8 H 0.444861 0.592213 0.441177 H20 H 0.488196 -0.039811 0.418467 H9 H 0.383411 -0.094706 0.506079 H21 H 0.342092 0.422688 0.319445 H10 H 0.526559 -0.083319 0.297895 H22 H 0.800297 0.586543 0.306829 H11 H 0.682396 0.600046 0.290946 H23 H 0.758805 0.373177 0.283851 H12 H 0.622568 0.578751 0.381925 H24 H 0.698172 0.354268 0.374914 #END data_62 _total_energy -91.82 kJ/mol _symmetry_space_group_name_H-M 'P21/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z _cell_length_a 7.008500 _cell_length_b 13.924100 _cell_length_c 12.612500 _cell_angle_alpha 90.000000 _cell_angle_beta 87.785699 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664824 0.358440 0.574254 C2 C 0.621953 0.290817 0.496955 C3 C 0.643688 0.313588 0.389193 C4 C 0.709435 0.404640 0.356814 C5 C 0.750939 0.472473 0.435031 C6 C 0.728987 0.449379 0.542707 C7 C 0.959362 0.447285 0.213721 C8 C 0.928449 0.625731 0.198877 C9 C 0.631067 0.526310 0.211059 C10 C 0.742630 0.433186 0.233971 C11 C 0.706555 0.374488 0.036639 C12 C 0.673838 0.352166 0.154758 N1 N 1.031301 0.540404 0.204914 N2 N 0.731216 0.612642 0.202474 O1 O 0.459605 0.524461 0.196672 O2 O 1.004038 0.704232 0.187910 O3 O 1.066231 0.378443 0.201593 H1 H 0.647697 0.340590 0.658208 H2 H 0.570897 0.219623 0.520088 H3 H 0.607475 0.259977 0.330553 H4 H 0.799276 0.544123 0.412530 H5 H 0.762329 0.503222 0.601911 H6 H 1.175268 0.546827 0.192693 H7 H 0.652785 0.672599 0.188455 H8 H 0.655274 0.314291 -0.010731 H9 H 0.858615 0.384349 0.015414 H10 H 0.628069 0.438777 0.013168 H11 H 0.749650 0.286289 0.175381 H12 H 0.521539 0.340148 0.173163 #END data_63 _total_energy -91.82 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 12.970000 _cell_length_b 11.170600 _cell_length_c 8.030900 _cell_angle_alpha 91.711307 _cell_angle_beta 79.329702 _cell_angle_gamma 88.485501 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030224 0.736477 0.474008 C13 C -0.045328 0.674390 0.581974 C2 C -0.148271 0.720701 0.627430 C14 C -0.177550 0.830122 0.565029 C3 C -0.100948 0.892421 0.457506 C15 C 0.001905 0.845779 0.412376 C4 C -0.373747 0.784417 0.584774 C16 C -0.419378 0.889920 0.336380 C5 C -0.320986 1.000194 0.529718 C17 C -0.296385 0.883474 0.621716 C6 C -0.246984 0.992697 0.891832 C18 C -0.321356 0.908298 0.822721 N1 N -0.417958 0.792139 0.439746 N3 N -0.369730 0.989373 0.389426 O1 O -0.295154 1.098464 0.575662 O4 O -0.463018 0.889805 0.214193 O2 O -0.392640 0.699764 0.677401 H13 H 0.110430 0.700285 0.438778 H1 H -0.024555 0.589230 0.631905 H14 H -0.205382 0.671206 0.713099 H2 H -0.120747 0.978317 0.409191 H15 H 0.059919 0.895747 0.328593 H3 H -0.461825 0.722148 0.413389 H16 H -0.377857 1.065552 0.325772 H4 H -0.270021 1.002535 1.030269 H17 H -0.250036 1.082499 0.840817 H5 H -0.165554 0.957641 0.863824 H18 H -0.402387 0.943890 0.856367 H6 H -0.318797 0.820346 0.879137 C19 C 0.030225 0.236465 0.974009 C7 C -0.045328 0.174390 1.081978 C20 C -0.148270 0.220695 1.127436 C8 C -0.177547 0.330117 1.065035 C21 C -0.100944 0.392414 0.957510 C9 C 0.001907 0.345768 0.912388 C22 C -0.373746 0.284419 1.084787 C10 C -0.419377 0.389924 0.836395 C23 C -0.320980 0.500194 1.029729 C11 C -0.296381 0.383473 1.121716 C24 C -0.246974 0.492693 1.391839 C12 C -0.321349 0.408297 1.322721 N4 N -0.417959 0.292143 0.939761 N2 N -0.369726 0.489375 0.889429 O5 O -0.295145 0.598463 1.075672 O3 O -0.463019 0.389811 0.714209 O6 O -0.392641 0.199756 1.177403 H7 H 0.110430 0.200281 0.938787 H19 H -0.024556 0.089220 1.131917 H8 H -0.205382 0.171202 1.213096 H20 H -0.120741 0.478311 0.909196 H9 H 0.059922 0.395735 0.828593 H21 H -0.461827 0.222154 0.913405 H10 H -0.377852 0.565555 0.825785 H22 H -0.270019 0.502522 1.530276 H11 H -0.250034 0.582486 1.340824 H23 H -0.165554 0.457634 1.363829 H12 H -0.402389 0.443892 1.356370 H24 H -0.318792 0.320345 1.379137 #END data_64 _total_energy -91.81 kJ/mol _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.089400 _cell_length_b 9.263800 _cell_length_c 9.787600 _cell_angle_alpha 78.397187 _cell_angle_beta 69.563401 _cell_angle_gamma 85.479901 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683081 0.360603 0.085790 C2 C 0.873615 0.334312 0.098254 C3 C 1.028692 0.276120 -0.010682 C4 C 0.995807 0.243531 -0.134582 C5 C 0.803402 0.269297 -0.145768 C6 C 0.648764 0.327497 -0.036556 C7 C 1.306487 0.319694 -0.361095 C8 C 1.172189 0.328655 -0.567529 C9 C 1.100008 0.107289 -0.363522 C10 C 1.179595 0.183358 -0.265900 C11 C 1.489740 -0.000876 -0.307020 C12 C 1.314479 0.067587 -0.195634 N1 N 1.277500 0.384964 -0.493712 N2 N 1.088778 0.190804 -0.495927 O1 O 1.046581 -0.021260 -0.325949 O2 O 1.159843 0.391896 -0.686191 O3 O 1.428100 0.371230 -0.321468 H1 H 0.562361 0.405883 0.170841 H2 H 0.902924 0.358844 0.193299 H3 H 1.175172 0.255244 0.002380 H4 H 0.772262 0.243040 -0.239210 H5 H 0.500792 0.346670 -0.047815 H6 H 1.355527 0.478971 -0.549975 H7 H 1.026927 0.140913 -0.553827 H8 H 1.571862 -0.079090 -0.247387 H9 H 1.597397 0.082706 -0.383606 H10 H 1.437152 -0.062151 -0.371671 H11 H 1.370853 0.124683 -0.129971 H12 H 1.212287 -0.018651 -0.118158 #END data_65 _total_energy -91.80 kJ/mol 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 14.650600 _cell_length_b 12.171200 _cell_length_c 13.343200 _cell_angle_alpha 90.000000 _cell_angle_beta 91.820501 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/n' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135172 0.147490 0.576883 C13 C 0.186997 0.172880 0.493943 C2 C 0.206143 0.092271 0.422960 C14 C 0.173425 -0.015408 0.433644 C3 C 0.121927 -0.040465 0.517623 C15 C 0.102949 0.040406 0.588426 C4 C 0.240093 -0.070577 0.256026 C16 C 0.117288 -0.157529 0.148288 C5 C 0.120683 -0.194923 0.332735 C17 C 0.200690 -0.113495 0.355328 C6 C 0.320605 -0.275909 0.360034 C18 C 0.280876 -0.177657 0.415409 N1 N 0.194202 -0.091901 0.164976 N3 N 0.085051 -0.205551 0.235094 O1 O 0.094018 -0.255185 0.399006 O4 O 0.083215 -0.174287 0.065064 O2 O 0.314660 -0.025434 0.257256 H13 H 0.120364 0.210406 0.632161 H1 H 0.213067 0.255891 0.483934 H14 H 0.247433 0.113859 0.359564 H2 H 0.096827 -0.123524 0.528868 H15 H 0.062735 0.018965 0.652916 H3 H 0.224247 -0.063911 0.102073 H16 H 0.034212 -0.261799 0.224151 H4 H 0.374224 -0.314673 0.407265 H17 H 0.351877 -0.250922 0.289940 H5 H 0.268584 -0.338673 0.343183 H18 H 0.334724 -0.117682 0.433630 H6 H 0.252312 -0.204518 0.486310 C19 C 0.616360 0.458330 0.395403 C7 C 0.668557 0.551361 0.375525 C20 C 0.755380 0.540800 0.335995 C8 C 0.791687 0.436622 0.315882 C21 C 0.738504 0.343511 0.335413 C9 C 0.651714 0.354459 0.374941 C22 C 0.954496 0.526643 0.286820 C10 C 1.056114 0.429062 0.411998 C23 C 0.943562 0.318868 0.309105 C11 C 0.893130 0.423284 0.268033 C24 C 0.954454 0.392976 0.087292 C12 C 0.871023 0.410829 0.151520 N4 N 1.023164 0.521789 0.361444 N2 N 1.013179 0.331876 0.381813 O5 O 0.922350 0.227020 0.279513 O3 O 1.118741 0.432190 0.474436 O6 O 0.942544 0.610937 0.238341 H7 H 0.548690 0.466716 0.426155 H19 H 0.641927 0.633110 0.390598 H8 H 0.794293 0.614582 0.320215 H20 H 0.764105 0.261749 0.319172 H9 H 0.611793 0.280956 0.389558 H21 H 1.058753 0.592384 0.375205 H10 H 1.041366 0.261719 0.410664 H22 H 0.932435 0.385408 0.008177 H11 H 1.002164 0.462371 0.092949 H23 H 0.991036 0.317230 0.108009 H12 H 0.834458 0.485370 0.127475 H24 H 0.823450 0.341764 0.142377 #END data_66 _total_energy -91.79 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.014600 _cell_length_b 12.006100 _cell_length_c 17.420000 _cell_angle_alpha 101.363564 _cell_angle_beta 114.107500 _cell_angle_gamma 106.739199 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488204 0.503789 0.130131 C13 C 0.465897 0.384007 0.129044 C2 C 0.301592 0.279632 0.051383 C14 C 0.156770 0.293400 -0.026872 C3 C 0.179166 0.414091 -0.025039 C15 C 0.343715 0.518196 0.052784 C4 C -0.018577 0.194453 -0.197978 C16 C -0.393997 0.211958 -0.267431 C5 C -0.268924 0.168130 -0.124312 C17 C -0.037579 0.177140 -0.115798 C6 C -0.209848 -0.066601 -0.198910 C18 C -0.026692 0.046708 -0.113773 N1 N -0.190907 0.213167 -0.263448 N3 N -0.419750 0.189094 -0.196100 O1 O -0.330023 0.130225 -0.074404 O4 O -0.539095 0.225515 -0.329154 O2 O 0.132580 0.178877 -0.210535 H13 H 0.616263 0.585020 0.190736 H1 H 0.576477 0.370918 0.188903 H14 H 0.286091 0.187273 0.052561 H2 H 0.067139 0.427731 -0.084114 H15 H 0.357945 0.610924 0.052503 H3 H -0.176926 0.218189 -0.318739 H16 H -0.575362 0.176287 -0.201494 H4 H -0.189956 -0.151337 -0.189955 H17 H -0.194177 -0.059663 -0.258117 H5 H -0.383511 -0.079090 -0.212854 H18 H 0.144828 0.055000 -0.100138 H6 H -0.042512 0.035784 -0.055348 C19 C 0.915942 0.295823 0.148442 C7 C 1.098590 0.386565 0.230169 C20 C 1.149083 0.365490 0.310976 C8 C 1.017639 0.252742 0.311339 C21 C 0.833266 0.162335 0.228946 C9 C 0.783391 0.183807 0.148315 C22 C 1.322524 0.235423 0.449073 C10 C 1.180718 0.007895 0.424420 C23 C 0.903196 0.107579 0.397506 C11 C 1.077907 0.231890 0.406985 C24 C 1.130718 0.347916 0.565091 C12 C 1.063194 0.343702 0.468838 N4 N 1.348314 0.124265 0.447568 N2 N 0.965028 0.007412 0.400424 O5 O 0.716541 0.097847 0.388851 O3 O 1.220724 -0.083976 0.427748 O6 O 1.491357 0.334066 0.484146 H7 H 0.876758 0.312435 0.085536 H19 H 1.203281 0.474771 0.231628 H8 H 1.290797 0.438168 0.373834 H20 H 0.725985 0.074824 0.227146 H9 H 0.639557 0.112136 0.085223 H21 H 1.511507 0.130173 0.473297 H10 H 0.844147 -0.073285 0.391216 H22 H 1.111092 0.426114 0.601020 H11 H 1.310295 0.362238 0.603207 H23 H 1.021074 0.262520 0.565940 H12 H 1.171314 0.431337 0.470000 H24 H 0.885137 0.332664 0.433141 #END data_67 _total_energy -91.77 kJ/mol _symmetry_space_group_name_H-M 'A2/n' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2+y,1/2+z 3 1/2-x,y,1/2-z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 -x,1/2-y,1/2-z 7 1/2+x,-y,1/2+z 8 1/2+x,1/2-y,z _cell_length_a 20.412700 _cell_length_b 6.749700 _cell_length_c 17.661100 _cell_angle_alpha 90.000000 _cell_angle_beta 100.186099 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155185 0.982182 0.050667 C2 C 0.185954 0.824479 0.094293 C3 C 0.251799 0.840763 0.132638 C4 C 0.288036 1.015912 0.128143 C5 C 0.256892 1.173288 0.083705 C6 C 0.191032 1.156353 0.045460 C7 C 0.407540 1.164257 0.127022 C8 C 0.461286 0.856720 0.087872 C9 C 0.398673 0.837674 0.197303 C10 C 0.364574 1.042937 0.175529 C11 C 0.418679 1.213675 0.304938 C12 C 0.354508 1.162614 0.249394 N1 N 0.444719 1.057047 0.082043 N2 N 0.436613 0.758542 0.146293 O1 O 0.389339 0.741621 0.253103 O2 O 0.495998 0.776341 0.047302 O3 O 0.405721 1.345074 0.123237 H1 H 0.103871 0.969198 0.020784 H2 H 0.158838 0.687090 0.098736 H3 H 0.274856 0.715076 0.165600 H4 H 0.283962 1.309775 0.078101 H5 H 0.167938 1.280647 0.011405 H6 H 0.467074 1.136581 0.044702 H7 H 0.452970 0.616822 0.156562 H8 H 0.406523 1.295108 0.354453 H9 H 0.451508 1.308612 0.277737 H10 H 0.446153 1.080143 0.327276 H11 H 0.327243 1.298299 0.229592 H12 H 0.321942 1.072231 0.278616 #END data_68 _total_energy -91.76 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 11.571700 _cell_length_b 6.873900 _cell_length_c 32.330700 _cell_angle_alpha 90.000000 _cell_angle_beta 107.581100 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649663 0.164231 0.522795 C13 C 0.681170 0.354856 0.515830 C2 C 0.743053 0.394217 0.485713 C14 C 0.774256 0.243059 0.461882 C3 C 0.743010 0.051640 0.469291 C15 C 0.681130 0.012943 0.499438 C4 C 0.871990 0.504781 0.421321 C16 C 0.710946 0.532027 0.349736 C5 C 0.768288 0.201226 0.381600 C17 C 0.845152 0.284064 0.425965 C6 C 1.052346 0.183900 0.413529 C18 C 0.971386 0.172544 0.443139 N1 N 0.796998 0.607352 0.386215 N3 N 0.702199 0.329896 0.349911 O1 O 0.764435 0.026473 0.374288 O4 O 0.651706 0.633075 0.319788 O2 O 0.956068 0.587375 0.447687 H13 H 0.601487 0.133809 0.546294 H1 H 0.657832 0.474680 0.533900 H14 H 0.767647 0.543709 0.481213 H2 H 0.767577 -0.068968 0.451844 H15 H 0.657762 -0.136823 0.504579 H3 H 0.813351 0.752623 0.385160 H16 H 0.648298 0.269519 0.321945 H4 H 1.137440 0.105764 0.428556 H17 H 1.075979 0.334686 0.408384 H5 H 1.009356 0.115965 0.381895 H18 H 1.017802 0.236720 0.474857 H6 H 0.951877 0.020296 0.448643 C19 C 0.110931 0.912929 0.213185 C7 C 0.049202 0.740476 0.215329 C20 C -0.077347 0.733367 0.199708 C8 C -0.144539 0.899387 0.181723 C21 C -0.081753 1.071854 0.179401 C9 C 0.044815 1.078294 0.195057 C22 C -0.337595 0.779608 0.201074 C10 C -0.386538 1.092456 0.231632 C23 C -0.350510 1.097456 0.159133 C11 C -0.293128 0.889007 0.166158 C24 C -0.462380 0.742427 0.100446 C12 C -0.326438 0.773107 0.121988 N4 N -0.365551 0.892676 0.232549 N2 N -0.377361 1.183209 0.194221 O5 O -0.364053 1.189469 0.125637 O3 O -0.414295 1.178710 0.260226 O6 O -0.340197 0.602154 0.203137 H7 H 0.209576 0.918180 0.225346 H19 H 0.099325 0.609740 0.229183 H8 H -0.123208 0.596753 0.201346 H20 H -0.131091 1.202116 0.165027 H9 H 0.091458 1.213929 0.192932 H21 H -0.382503 0.819673 0.257523 H10 H -0.403058 1.325530 0.190779 H22 H -0.476844 0.662534 0.069892 H11 H -0.503243 0.656318 0.120976 H23 H -0.511021 0.881135 0.092573 H12 H -0.279713 0.632489 0.128431 H24 H -0.287403 0.854946 0.100332 #END data_69 _total_energy -91.72 kJ/mol _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 15.8 _cell_length_b 11.0 _cell_length_c 12.6 _cell_angle_alpha 64.9 _cell_angle_beta 77.7 _cell_angle_gamma 64.6 _cell_volume 1800.27 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321394 0.328923 0.0713891 C2 C 0.242736 0.438601 0.00919694 C3 C 0.153705 0.466622 0.0643886 C4 C 0.141873 0.385383 0.18323 C5 C 0.221237 0.274617 0.244933 C6 C 0.310133 0.246972 0.189391 C7 C 0.0420875 0.420087 0.365154 C8 C 0.0299673 0.179502 0.484171 C9 C 0.0196755 0.276538 0.266692 C1 C 0.0410796 0.408024 0.247952 C2 C -0.138619 0.578597 0.233609 C3 C -0.0408621 0.550816 0.174159 N1 N 0.0405577 0.30488 0.469574 N2 N 0.0200749 0.173666 0.379579 O1 O -0.00416936 0.267554 0.18521 O2 O 0.0265588 0.0859096 0.579836 O3 O 0.0372446 0.53281 0.367128 H1 H 0.390725 0.307185 0.0282163 H2 H 0.250123 0.503249 -0.0830882 H3 H 0.0934399 0.551666 0.0137091 H4 H 0.214207 0.208262 0.336602 H5 H 0.370659 0.160517 0.239185 H6 H 0.0393056 0.318476 0.544917 H7 H 0.00363396 0.090013 0.388225 H8 H -0.18927 0.679089 0.175797 H9 H -0.141486 0.591877 0.315826 Ha H -0.161879 0.490952 0.251439 Hb H -0.0204549 0.641716 0.154579 Hc H -0.0406427 0.541843 0.090868 Ca C 0.220311 0.0750324 0.0593052 Cb C 0.147193 0.0818916 0.00878104 Cc C 0.165954 0.0233282 -0.0765779 Cd C 0.258518 -0.0436863 -0.112702 Ce C 0.331612 -0.0492189 -0.0620762 Cf C 0.312528 0.00949199 0.0232561 Cg C 0.368661 -0.25172 -0.180622 Ch C 0.465131 -0.137598 -0.343817 Ci C 0.293898 0.00654629 -0.327326 C4 C 0.280485 -0.109984 -0.210677 C5 C 0.21955 -0.216642 -0.316341 C6 C 0.198166 -0.14956 -0.224754 N3 N 0.451892 -0.2503 -0.244924 N4 N 0.38356 -0.0142396 -0.379028 O4 O 0.226506 0.111715 -0.378129 O5 O 0.540432 -0.147706 -0.396859 O6 O 0.364659 -0.365501 -0.107056 Hd H 0.205561 0.1208 0.125775 He H 0.0747732 0.133192 0.0354487 Hf H 0.107727 0.0313689 -0.11545 Hg H 0.403999 -0.0983666 -0.0895068 Hh H 0.370467 0.00371023 0.06134 Hi H 0.508215 -0.346181 -0.223492 Hj H 0.389236 0.0648438 -0.456972 Hk H 0.159846 -0.240528 -0.319971 Hl H 0.280922 -0.319026 -0.294601 Hm H 0.231146 -0.142505 -0.404197 Hn H 0.184441 -0.224272 -0.138527 Ho H 0.135187 -0.0496012 -0.246965 Cj C 0.531728 0.807135 0.279174 Ck C 0.539902 0.726043 0.214749 Cl C 0.468725 0.67956 0.221331 Cm C 0.387771 0.713908 0.292461 Cn C 0.380386 0.794597 0.357608 Co C 0.451737 0.840844 0.350762 Cp C 0.307401 0.603705 0.208751 Cq C 0.140487 0.764669 0.159534 Cr C 0.204556 0.755612 0.328755 C7 C 0.305741 0.651591 0.30862 C8 C 0.269946 0.424134 0.462294 C9 C 0.333341 0.509105 0.42728 N5 N 0.228398 0.665162 0.143345 N6 N 0.134403 0.804014 0.253042 O7 O 0.18521 0.782 0.417746 O8 O 0.0742109 0.809444 0.0998709 O9 O 0.375238 0.501302 0.195993 Hp H 0.587292 0.843196 0.273985 Hq H 0.602005 0.698154 0.158809 Hr H 0.477213 0.615282 0.171204 Hs H 0.319223 0.821008 0.414929 Ht H 0.444331 0.903487 0.402067 Hu H 0.232608 0.624311 0.0827294 Hv H 0.0689325 0.866079 0.273724 Hw H 0.293364 0.33002 0.544084 Hx H 0.272516 0.383099 0.395754 Hy H 0.196972 0.490071 0.477723 Hz H 0.406088 0.439596 0.41548 HA H 0.331346 0.545444 0.496591 #END data_70 _total_energy -91.65 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.496800 _cell_length_b 14.955100 _cell_length_c 8.856200 _cell_angle_alpha 74.916230 _cell_angle_beta 87.701497 _cell_angle_gamma 64.395402 _symmetry_space_group_name_H-M 'P-1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628460 0.543039 0.070854 C13 C 0.565577 0.536619 0.212778 C2 C 0.547837 0.606501 0.299536 C14 C 0.592493 0.684439 0.245356 C3 C 0.656543 0.689930 0.103102 C15 C 0.674077 0.619880 0.016731 C4 C 0.444598 0.866892 0.256079 C16 C 0.588546 0.966662 0.199408 C5 C 0.708107 0.780296 0.346598 C17 C 0.571418 0.766337 0.339552 C6 C 0.517475 0.814037 0.609329 C18 C 0.535069 0.735807 0.518427 N1 N 0.463802 0.955554 0.194106 N3 N 0.704667 0.876404 0.276843 O1 O 0.811921 0.712348 0.431298 O4 O 0.594487 1.048520 0.145881 O2 O 0.325008 0.872360 0.264034 H13 H 0.642273 0.488480 0.003440 H1 H 0.529903 0.476878 0.257202 H14 H 0.499862 0.599198 0.410504 H2 H 0.694294 0.748415 0.059202 H15 H 0.723954 0.625797 -0.093416 H3 H 0.374624 1.022113 0.151181 H16 H 0.794009 0.884294 0.295242 H4 H 0.492812 0.787331 0.729506 H17 H 0.430068 0.889629 0.555754 H5 H 0.614932 0.823225 0.617772 H18 H 0.437541 0.726132 0.515409 H6 H 0.620464 0.660427 0.576776 C19 C 0.128329 0.555404 0.371296 C7 C 0.066325 0.540845 0.248794 C20 C 0.046256 0.604946 0.096625 C8 C 0.088403 0.684793 0.064256 C21 C 0.149737 0.699388 0.188286 C9 C 0.169601 0.635093 0.340276 C22 C 0.198241 0.777845 -0.145888 C10 C 0.067685 0.967217 -0.175024 C23 C -0.066535 0.860562 -0.110634 C11 C 0.064993 0.760085 -0.106986 C24 C 0.015886 0.789743 -0.410240 C12 C 0.035035 0.718251 -0.245299 N4 N 0.188050 0.876984 -0.174531 N2 N -0.053965 0.952592 -0.142303 O5 O -0.183776 0.861748 -0.108192 O3 O 0.067821 1.051600 -0.206302 O6 O 0.305470 0.708902 -0.173331 H7 H 0.143819 0.505405 0.489831 H19 H 0.032879 0.479340 0.270918 H8 H -0.003600 0.592675 0.003557 H20 H 0.181467 0.761569 0.167506 H9 H 0.217591 0.647900 0.434540 H21 H 0.275490 0.886558 -0.212095 H10 H -0.145901 1.018208 -0.155980 H22 H -0.004118 0.755505 -0.496874 H11 H 0.111178 0.801253 -0.440208 H23 H -0.074927 0.865063 -0.423223 H12 H 0.123982 0.642792 -0.236899 H24 H -0.060161 0.705930 -0.220092 #END data_71 _total_energy -91.62 kJ/mol loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 7.310000 _cell_length_b 23.079700 _cell_length_c 13.635600 _cell_angle_alpha 90.000000 _cell_angle_beta 88.348999 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P21/c' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781850 0.782687 0.739414 C13 C 0.704249 0.775178 0.833336 C2 C 0.699264 0.720345 0.876963 C14 C 0.772570 0.671966 0.827301 C3 C 0.849174 0.679803 0.732602 C15 C 0.853862 0.734714 0.689266 C4 C 0.766318 0.607397 0.985421 C16 C 1.074991 0.560869 0.970654 C5 C 0.874926 0.560169 0.824850 C17 C 0.742402 0.607284 0.870988 C6 C 0.470582 0.596286 0.748626 C18 C 0.536067 0.588245 0.853355 N1 N 0.935274 0.590583 1.020824 N3 N 1.034554 0.547418 0.874054 O1 O 0.846999 0.537887 0.745338 O4 O 1.216870 0.546310 1.008715 O2 O 0.646297 0.625156 1.042041 H13 H 0.785531 0.825439 0.705501 H1 H 0.646651 0.812079 0.873414 H14 H 0.636390 0.715544 0.949788 H2 H 0.904488 0.643025 0.691617 H15 H 0.914240 0.739696 0.615737 H3 H 0.953758 0.596307 1.093959 H16 H 1.126617 0.521145 0.838406 H4 H 0.328076 0.581710 0.744379 H17 H 0.552120 0.570605 0.695621 H5 H 0.474710 0.641928 0.726117 H18 H 0.525919 0.542550 0.874816 H6 H 0.449317 0.613125 0.905000 C19 C 0.270771 0.781764 0.503719 C7 C 0.208925 0.775099 0.408433 C20 C 0.193391 0.719923 0.367114 C8 C 0.239130 0.670303 0.420735 C21 C 0.302445 0.677400 0.516242 C9 C 0.317760 0.732651 0.557258 C22 C 0.339347 0.559577 0.420873 C10 C 0.546790 0.556057 0.271819 C23 C 0.242960 0.605042 0.259776 C11 C 0.210220 0.605947 0.375256 C24 C -0.076864 0.593280 0.497103 C12 C 0.001611 0.586175 0.392526 N4 N 0.500319 0.544587 0.369725 N2 N 0.412209 0.586147 0.222468 O5 O 0.127351 0.622897 0.204226 O3 O 0.689300 0.539606 0.232184 O6 O 0.305454 0.538889 0.501911 H7 H 0.282887 0.824794 0.535782 H19 H 0.172397 0.812941 0.365385 H8 H 0.146669 0.715939 0.292395 H20 H 0.341696 0.639882 0.559095 H9 H 0.367049 0.737025 0.631567 H21 H 0.588280 0.518121 0.405157 H10 H 0.434878 0.590480 0.148766 H22 H -0.219473 0.578308 0.500428 H11 H -0.076697 0.638753 0.520564 H23 H -0.001156 0.567405 0.549908 H12 H -0.079463 0.611223 0.341042 H24 H -0.004712 0.540618 0.370079 #END data_72 _total_energy -91.63 kJ/mol _symmetry_space_group_name_H-M 'I2/a' 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,1/2+y,1/2-z 4 1/2-x,y,-z 5 -x,-y,-z 6 1/2-x,1/2-y,1/2-z 7 x,1/2-y,1/2+z 8 1/2+x,-y,z _cell_length_a 12.622600 _cell_length_b 20.256200 _cell_length_c 10.336200 _cell_angle_alpha 90.000000 _cell_angle_beta 67.598900 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038522 0.437714 0.845116 C2 C 0.117002 0.485381 0.849502 C3 C 0.112899 0.549466 0.801323 C4 C 0.029712 0.567053 0.748130 C5 C -0.048378 0.518701 0.743157 C6 C -0.043957 0.454683 0.791440 C7 C -0.096367 0.666805 0.826843 C8 C -0.209428 0.666491 0.673812 C9 C 0.000928 0.643308 0.565308 C10 C 0.012977 0.641594 0.708585 C11 C 0.103683 0.761006 0.658630 C12 C 0.115600 0.689642 0.699829 N1 N -0.196626 0.673159 0.801236 N2 N -0.107684 0.651687 0.562178 O1 O 0.085232 0.640643 0.456051 O2 O -0.300420 0.674981 0.660427 O3 O -0.094556 0.684051 0.939320 H1 H 0.041889 0.387776 0.882631 H2 H 0.182301 0.472959 0.890462 H3 H 0.175731 0.585509 0.804547 H4 H -0.112702 0.530488 0.700506 H5 H -0.105577 0.418052 0.786620 H6 H -0.267076 0.689885 0.882112 H7 H -0.112222 0.652495 0.465868 H8 H 0.178618 0.789672 0.654866 H9 H 0.027550 0.785001 0.734919 H10 H 0.099587 0.763961 0.554633 H11 H 0.122572 0.688285 0.802333 H12 H 0.193854 0.667467 0.623942 #END ####################################################################### # # Predicted P21/c Z'=2 crystal structures with similar unit cells to # that of form V, reported by Williams, Acta Cryst., 1973. B29, 1572-1579. # ####################################################################### data_1 P21/c _total_energy -91.84 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 12.8985 _cell_length_b 6.7432 _cell_length_c 27.5529 _cell_angle_alpha 90 _cell_angle_beta 91.918 _cell_angle_gamma 90 _cell_volume 2395.13 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O15 O -0.49777 0.95625 -0.17575 O16 O -0.78211 0.65413 -0.24531 O17 O -0.74693 0.64566 -0.08005 N13 N -0.7578 0.63547 -0.16237 H23 H -0.83047 0.57771 -0.16019 N14 N -0.63453 0.78911 -0.2097 H24 H -0.61587 0.84522 -0.24262 C1 C -0.35621 0.38734 -0.05633 H18 H -0.29625 0.28876 -0.04142 C2 C -0.38572 0.55543 -0.0306 H19 H -0.3489 0.58931 0.0046 C3 C -0.4626 0.6822 -0.04968 H20 H -0.48345 0.81326 -0.02916 C4 C -0.51162 0.64248 -0.09491 C5 C -0.48098 0.47394 -0.1207 H21 H -0.51633 0.4408 -0.15618 C6 C -0.40408 0.34758 -0.10149 H22 H -0.38172 0.21757 -0.12218 C7 C -0.70443 0.67288 -0.11848 C8 C -0.72862 0.68788 -0.20887 C9 C -0.56959 0.84098 -0.17027 C10 C -0.59959 0.78188 -0.11854 C11 C -0.69039 1.13179 -0.11197 H25 H -0.69468 1.26416 -0.08892 H26 H -0.76908 1.07066 -0.1159 H27 H -0.66522 1.18046 -0.14771 C12 C -0.61455 0.98258 -0.08857 H28 H -0.64009 0.94061 -0.05243 H29 H -0.53734 1.04925 -0.08392 O44 O -1.00574 0.53542 -0.17007 O45 O -1.35102 0.57308 -0.21045 O46 O -1.1949 1.12291 -0.14506 N42 N -1.27295 0.84219 -0.17323 H52 H -1.33846 0.92269 -0.18055 N43 N -1.17939 0.55158 -0.18561 H53 H -1.17555 0.41668 -0.20211 C30 C -1.12244 0.71677 0.02352 H47 H -1.12957 0.69222 0.06236 C31 C -1.12333 0.90906 0.00469 H48 H -1.1311 1.0361 0.02874 C32 C -1.11412 0.94092 -0.04513 H49 H -1.11396 1.09221 -0.05882 C33 C -1.10415 0.78034 -0.07708 C34 C -1.10259 0.58751 -0.05783 H50 H -1.09333 0.46019 -0.08153 C35 C -1.11181 0.55636 -0.00798 H51 H -1.11051 0.40529 0.00608 C36 C -1.18921 0.94416 -0.15187 C37 C -1.2745 0.64849 -0.19084 C38 C -1.08684 0.62622 -0.16541 C39 C -1.09287 0.82203 -0.13492 C40 C -0.96617 1.00385 -0.19291 H54 H -0.89287 1.08654 -0.19317 H55 H -1.02665 1.10005 -0.20905 H56 H -0.95735 0.87318 -0.21615 C41 C -0.98984 0.9458 -0.14074 H57 H -0.99551 1.07875 -0.11808 H58 H -0.92692 0.85427 -0.12509 #END data_2 P21/c _total_energy -91.46 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 13.2851 _cell_length_b 7.0278 _cell_length_c 25.4479 _cell_angle_alpha 90 _cell_angle_beta 98.339 _cell_angle_gamma 90 _cell_volume 2350.82 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O15 O -0.70136 0.45293 0.09462 O16 O -0.54228 -0.12148 0.12113 O17 O -0.88443 -0.12138 0.06537 N13 N -0.7129 -0.11807 0.08825 H23 H -0.71502 -0.26144 0.0939 N14 N -0.62234 0.16602 0.10272 H24 H -0.55735 0.23321 0.11908 C1 C -0.8788 0.34913 -0.11047 H18 H -0.89735 0.38933 -0.15212 C2 C -0.88399 0.15898 -0.09517 H19 H -0.90669 0.04931 -0.12481 C3 C -0.86031 0.10711 -0.04176 H20 H -0.86595 -0.04172 -0.03081 C4 C -0.83067 0.24501 -0.00264 C5 C -0.82635 0.43608 -0.01831 H21 H -0.80519 0.54663 0.01115 C6 C -0.85009 0.48731 -0.07176 H22 H -0.84606 0.63652 -0.08293 C7 C -0.80554 -0.02932 0.07069 C8 C -0.61917 -0.03203 0.10475 C9 C -0.70646 0.28149 0.08652 C10 C -0.80743 0.18968 0.06027 C11 C -0.89914 0.24903 0.14413 H25 H -0.96673 0.31433 0.15683 H26 H -0.9003 0.09728 0.15419 H27 H -0.83221 0.31525 0.16735 C12 C -0.90122 0.27997 0.08445 H28 H -0.97013 0.21687 0.06235 H29 H -0.90274 0.43254 0.07538 O44 O -0.19938 -0.13276 0.21042 O45 O -0.46516 -0.12127 0.30549 O46 O -0.32501 0.44656 0.2682 N42 N -0.39961 0.16406 0.28195 H52 H -0.44247 0.23199 0.30629 N43 N -0.33747 -0.12251 0.25337 H53 H -0.33426 -0.26697 0.25653 C30 C -0.40053 0.33345 0.04971 H47 H -0.43104 0.37162 0.009 C31 C -0.39016 0.47114 0.08969 H48 H -0.41246 0.61797 0.08044 C32 C -0.35097 0.42251 0.14195 H49 H -0.34267 0.53279 0.17226 C33 C -0.32168 0.23452 0.15515 C34 C -0.33168 0.09718 0.11465 H50 H -0.30819 -0.04904 0.12344 C35 C -0.3709 0.14646 0.06245 H51 H -0.37804 0.03727 0.03172 C36 C -0.33326 0.27697 0.25776 C37 C -0.40651 -0.03377 0.28169 C38 C -0.26527 -0.03654 0.22649 C39 C -0.27196 0.18219 0.21664 C40 C -0.09283 0.22617 0.27503 H54 H -0.01881 0.2962 0.27566 H55 H -0.12568 0.27822 0.30948 H56 H -0.07856 0.07286 0.27963 C41 C -0.16103 0.27191 0.22277 H57 H -0.17179 0.42611 0.21855 H58 H -0.12517 0.22292 0.18901 #END data_3 P21/c _total_energy -89.92 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 13.8752 _cell_length_b 6.9736 _cell_length_c 26.0950 _cell_angle_alpha 90 _cell_angle_beta 99.361 _cell_angle_gamma 90 _cell_volume 2491.33 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O15 O 0.51756 0.01825 -0.14496 O16 O 0.68678 -0.54367 -0.14137 O17 O 0.35406 -0.57611 -0.16721 N13 N 0.51938 -0.55769 -0.14944 H23 H 0.52254 -0.70052 -0.1572 N14 N 0.60026 -0.26367 -0.13844 H24 H 0.66337 -0.18859 -0.13803 C1 C 0.3556 -0.17819 0.02285 H18 H 0.34089 -0.15628 0.06219 C2 C 0.36901 -0.36298 0.00462 H19 H 0.36481 -0.48676 0.02966 C3 C 0.38783 -0.39143 -0.04586 H20 H 0.397 -0.53692 -0.05931 C4 C 0.39383 -0.23489 -0.07905 C5 C 0.37956 -0.04964 -0.06056 H21 H 0.38223 0.07435 -0.08559 C6 C 0.36077 -0.02185 -0.01004 H22 H 0.35006 0.12333 0.00342 C7 C 0.42643 -0.47789 -0.15291 C8 C 0.60871 -0.46201 -0.14235 C9 C 0.5149 -0.15623 -0.14088 C10 C 0.41808 -0.26261 -0.13761 C11 C 0.34152 -0.17829 -0.23393 H25 H 0.27704 -0.11426 -0.25776 H26 H 0.34757 -0.32614 -0.24744 H27 H 0.40551 -0.09674 -0.2413 C12 C 0.32999 -0.17106 -0.17662 H28 H 0.26418 -0.24925 -0.17062 H29 H 0.32151 -0.02226 -0.16454 O44 O 0.11011 -1.07954 -0.15201 O45 O -0.22085 -1.0551 -0.16165 O46 O -0.05378 -0.48921 -0.14691 N42 N -0.13425 -0.77309 -0.14929 H52 H -0.19852 -0.69952 -0.15565 N43 N -0.05317 -1.06511 -0.15181 H53 H -0.05736 -1.20797 -0.16004 C30 C 0.14735 -0.68757 0.04132 H47 H 0.17068 -0.66684 0.08288 C31 C 0.13252 -0.52995 0.00795 H48 H 0.14425 -0.38493 0.02327 C32 C 0.10266 -0.5562 -0.04539 H49 H 0.09259 -0.43117 -0.07062 C33 C 0.0868 -0.74121 -0.06631 C34 C 0.10255 -0.899 -0.03255 H50 H 0.09238 -1.04425 -0.04766 C35 C 0.13241 -0.87208 0.02077 H51 H 0.14403 -0.99681 0.04618 C36 C -0.04905 -0.66364 -0.14253 C37 C -0.14253 -0.9716 -0.15421 C38 C 0.03965 -0.98311 -0.14529 C39 C 0.0502 -0.76792 -0.12836 C40 C 0.10843 -0.67901 -0.21638 H54 H 0.16895 -0.61366 -0.23252 H55 H 0.04212 -0.59775 -0.2314 H56 H 0.10012 -0.82647 -0.23112 C41 C 0.131 -0.67363 -0.157 H57 H 0.1415 -0.52516 -0.14342 H58 H 0.1989 -0.75146 -0.14314 #END data_4 P21/c _total_energy -88.90 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 12.5612 _cell_length_b 7.0085 _cell_length_c 28.1206 _cell_angle_alpha 90 _cell_angle_beta 90.627 _cell_angle_gamma 90 _cell_volume 2475.45 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O15 O 0.06785 -0.35865 -0.19121 O16 O 0.08733 -0.33943 -0.02921 O17 O 0.07922 0.22731 -0.10891 N13 N 0.09328 -0.05589 -0.07027 H23 H 0.08554 0.01523 -0.0389 N14 N 0.08765 -0.34576 -0.11098 H24 H 0.07574 -0.48946 -0.10979 C1 C 0.43848 0.09048 -0.20614 H18 H 0.5188 0.12388 -0.21781 C2 C 0.41199 -0.09523 -0.19271 H19 H 0.47155 -0.20818 -0.19378 C3 C 0.30902 -0.13839 -0.17767 H20 H 0.2907 -0.28373 -0.16693 C4 C 0.23043 0.00388 -0.17596 C5 C 0.25791 0.19054 -0.18921 H21 H 0.19931 0.30454 -0.18755 C6 C 0.36099 0.23306 -0.20421 H22 H 0.38034 0.37896 -0.21435 C7 C 0.09336 0.05504 -0.11142 C8 C 0.09052 -0.2542 -0.067 C9 C 0.08721 -0.26208 -0.15595 C10 C 0.10996 -0.04319 -0.1598 C11 C -0.08898 0.0103 -0.18637 H25 H -0.13959 0.06803 -0.21501 H26 H -0.11048 0.08448 -0.15348 H27 H -0.10843 -0.14162 -0.18275 C12 C 0.02824 0.04044 -0.19862 H28 H 0.04475 0.19287 -0.20327 H29 H 0.04677 -0.03085 -0.23223 O44 O 0.76375 -0.72982 -0.08422 O45 O 0.86184 -0.15499 -0.02157 O46 O 0.65136 -0.15258 -0.15478 N42 N 0.74762 -0.15726 -0.08605 H52 H 0.75704 -0.01337 -0.08895 N43 N 0.80323 -0.4428 -0.05114 H53 H 0.85383 -0.51054 -0.02818 C30 C 0.34013 -0.59401 -0.06135 H47 H 0.26082 -0.62688 -0.04834 C31 C 0.37419 -0.40489 -0.0648 H48 H 0.32159 -0.28868 -0.05451 C32 C 0.4759 -0.36237 -0.08153 H49 H 0.50012 -0.21381 -0.08433 C33 C 0.54561 -0.50888 -0.095 C34 C 0.51049 -0.6986 -0.09174 H50 H 0.56199 -0.81515 -0.1026 C35 C 0.40872 -0.74046 -0.075 H51 H 0.38334 -0.88885 -0.07274 C36 C 0.68631 -0.24563 -0.1213 C37 C 0.80767 -0.2442 -0.05017 C38 C 0.74712 -0.55802 -0.08312 C39 C 0.66301 -0.46362 -0.11637 C40 C 0.77145 -0.52609 -0.19439 H54 H 0.76816 -0.60041 -0.22873 H55 H 0.78397 -0.37405 -0.20178 H56 H 0.84076 -0.58145 -0.17472 C41 C 0.66783 -0.56043 -0.16757 H57 H 0.59973 -0.50841 -0.18857 H58 H 0.65594 -0.71362 -0.16178 #END data_5 P21/c _total_energy -88.50 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 12.1339 _cell_length_b 7.0097 _cell_length_c 29.9310 _cell_angle_alpha 90 _cell_angle_beta 102.691 _cell_angle_gamma 90 _cell_volume 2483.59 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O15 O 0.02304 -0.39344 0.11866 O16 O -0.03675 -0.96219 0.04317 O17 O 0.04151 -0.97452 0.19933 N13 N -0.00772 -0.96377 0.12174 H23 H -0.0014 -1.10865 0.12122 N14 N -0.01686 -0.67633 0.08183 H24 H -0.01732 -0.60815 0.05172 C1 C -0.34312 -0.50689 0.19413 H18 H -0.42508 -0.46839 0.20075 C2 C -0.31061 -0.69803 0.19421 H19 H -0.36704 -0.81018 0.20094 C3 C -0.20546 -0.74775 0.18576 H20 H -0.18167 -0.89752 0.18647 C4 C -0.13092 -0.60662 0.17691 C5 C -0.16389 -0.41469 0.17721 H21 H -0.10733 -0.30187 0.1712 C6 C -0.26913 -0.36562 0.18569 H22 H -0.29284 -0.21567 0.18569 C7 C 0.01236 -0.87779 0.16477 C8 C -0.02301 -0.87462 0.07921 C9 C 0.00236 -0.56332 0.1211 C10 C -0.00762 -0.65829 0.16704 C11 C 0.20564 -0.60883 0.20631 H25 H 0.26236 -0.54072 0.2356 H26 H 0.22447 -0.76212 0.20819 H27 H 0.22621 -0.55057 0.1751 C12 C 0.08279 -0.56895 0.20829 H28 H 0.06544 -0.62414 0.24032 H29 H 0.06716 -0.41481 0.20757 O44 O -0.73159 0.07702 0.0699 O45 O -0.88003 -0.49129 0.01126 O46 O -0.59732 -0.50574 0.13994 N42 N -0.73032 -0.49602 0.07356 H52 H -0.74275 -0.63863 0.0768 N43 N -0.79674 -0.20774 0.03891 H53 H -0.85839 -0.1367 0.01648 C30 C -0.31384 -0.13958 0.03925 H47 H -0.23982 -0.12361 0.02452 C31 C -0.34736 -0.32 0.05096 H48 H -0.29961 -0.44625 0.04545 C32 C -0.44226 -0.34082 0.06988 H49 H -0.46594 -0.48269 0.07914 C33 C -0.50565 -0.18098 0.07734 C34 C -0.47092 7e-005 0.06578 H50 H -0.51719 0.12697 0.0718 C35 C -0.37595 0.02021 0.04685 H51 H -0.35077 0.16222 0.03813 C36 C -0.64714 -0.4115 0.10734 C37 C -0.80747 -0.40565 0.03862 C38 C -0.71981 -0.09612 0.06944 C39 C -0.61622 -0.19879 0.1003 C40 C -0.67075 -0.09418 0.17686 H54 H -0.63877 -0.01831 0.2092 H55 H -0.69228 -0.23959 0.18552 H56 H -0.74808 -0.02115 0.15919 C41 C -0.58056 -0.09378 0.14824 H57 H -0.50331 -0.16303 0.16719 H58 H -0.55853 0.05312 0.14114 #END data_6 P21/c _total_energy -88.46 kJ/mol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 12.4336 _cell_length_b 6.8772 _cell_length_c 28.6380 _cell_angle_alpha 90 _cell_angle_beta 90.032 _cell_angle_gamma 90 _cell_volume 2448.79 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O15 O -0.29223 0.25655 0.28068 O16 O -0.41408 -0.31217 0.21806 O17 O -0.26804 -0.33293 0.36413 N13 N -0.33099 -0.32227 0.28979 H23 H -0.355 -0.46317 0.29326 N14 N -0.34298 -0.03067 0.24852 H24 H -0.37585 0.04455 0.22139 C1 C 0.11525 -0.09201 0.30629 H18 H 0.20168 -0.11003 0.30168 C2 C 0.07227 -0.05992 0.35067 H19 H 0.12496 -0.05254 0.38104 C3 C -0.03859 -0.03665 0.35665 H20 H -0.06994 -0.00983 0.39152 C4 C -0.10861 -0.04566 0.31822 C5 C -0.06469 -0.0766 0.27367 H21 H -0.11662 -0.08128 0.24311 C6 C 0.04623 -0.0998 0.26785 H22 H 0.07836 -0.12386 0.23293 C7 C -0.27849 -0.24 0.32801 C8 C -0.36551 -0.2291 0.24927 C9 C -0.29159 0.07903 0.28286 C10 C -0.23754 -0.02934 0.32443 C11 C -0.3916 0.11324 0.3778 H25 H -0.40559 0.19526 0.41012 H26 H -0.43372 -0.02624 0.38122 H27 H -0.42805 0.1962 0.34914 C12 C -0.27063 0.08508 0.37059 H28 H -0.23586 0.00643 0.40029 H29 H -0.23025 0.22653 0.36854 O44 O -0.30041 0.15228 0.00514 O45 O -0.41414 0.13422 0.15647 O46 O -0.32156 -0.43989 0.08762 N42 N -0.35746 -0.15089 0.12248 H52 H -0.38617 -0.22505 0.15063 N43 N -0.347 0.14205 0.08168 H53 H -0.36795 0.285 0.07959 C30 C 0.08713 -0.1263 0.06081 H47 H 0.17404 -0.11555 0.06501 C31 C 0.01828 -0.04526 0.09405 H48 H 0.05104 0.02929 0.12447 C32 C -0.09327 -0.059 0.08874 H49 H -0.14515 0.00361 0.11537 C33 C -0.13797 -0.15387 0.0499 C34 C -0.0682 -0.23618 0.01681 H50 H -0.10032 -0.31327 -0.0133 C35 C 0.04329 -0.2221 0.02225 H51 H 0.09578 -0.28697 -0.00393 C36 C -0.31676 -0.26249 0.0859 C37 C -0.37487 0.04923 0.12319 C38 C -0.30532 0.05799 0.04126 C39 C -0.26665 -0.15607 0.04353 C40 C -0.42505 -0.26543 -0.01149 H54 H -0.44284 -0.34717 -0.0435 H55 H -0.4694 -0.33515 0.01709 H56 H -0.45599 -0.11739 -0.01639 C41 C -0.30365 -0.2663 -0.00262 H57 H -0.27448 -0.41602 0.0009 H58 H -0.26121 -0.20056 -0.03223 #END