# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_DLleu_01 New: P-1 _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 5.1487 _cell_length_b 5.3285 _cell_length_c 13.9969 _cell_angle_alpha 85.033 _cell_angle_beta 82.884 _cell_angle_gamma 71.094 _cell_volume 360.047 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.14135 -0.20788 0.41511 O2 O -0.59679 -0.0827 0.39058 N1 N -0.15213 0.27342 0.42689 H2 H -0.20699 0.22186 0.4977 H3 H -0.14249 0.46489 0.4247 H4 H 0.0368 0.1327 0.40891 C1 C -0.36936 -0.04958 0.3926 C2 C -0.35577 0.23733 0.36353 H1 H -0.55386 0.38587 0.38456 C3 C -0.25379 0.27523 0.25763 H5 H -0.06265 0.11069 0.24184 H6 H -0.20055 0.46037 0.24543 C4 C -0.46571 0.27729 0.18806 H7 H -0.56686 0.13074 0.21713 C5 C -0.68709 0.55075 0.1807 H8 H -0.79655 0.61451 0.25109 H9 H -0.84174 0.54721 0.13417 H10 H -0.59475 0.70247 0.14986 C6 C -0.31832 0.19516 0.08796 H11 H -0.46655 0.19703 0.03793 H12 H -0.16932 -0.00511 0.09122 H13 H -0.20653 0.33198 0.0572 #END data_DLleu_02 New: P21/c _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 5.1323 _cell_length_b 28.0437 _cell_length_c 6.1251 _cell_angle_alpha 90 _cell_angle_beta 124.287 _cell_angle_gamma 90 _cell_volume 728.382 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.38576 -0.04137 0.28146 O2 O -0.72473 -0.0534 0.40557 N1 N 0.09386 -0.03549 0.76512 H2 H 0.01141 -0.00082 0.71576 H3 H 0.28981 -0.0355 0.95836 H4 H 0.14718 -0.04469 0.63087 C1 C -0.46352 -0.0528 0.43656 C2 C -0.17277 -0.06765 0.71689 H1 H -0.21341 -0.05819 0.86863 C3 C -0.07521 -0.11979 0.73576 H5 H -0.05701 -0.12671 0.56827 H6 H 0.16004 -0.12594 0.91736 C4 C -0.31338 -0.15488 0.72715 H7 H -0.55053 -0.14046 0.5879 C5 C -0.25998 -0.15976 0.99941 H8 H -0.2744 -0.12536 1.07672 H9 H -0.4374 -0.18317 0.98895 H10 H -0.02727 -0.17516 1.14336 C6 C -0.29187 -0.20382 0.62589 H11 H -0.4584 -0.22904 0.62031 H12 H -0.34541 -0.20131 0.42611 H13 H -0.05464 -0.21902 0.75469 #END data_DLleu_03 New: C2/c _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 8.5671 _cell_length_b 6.1546 _cell_length_c 27.7808 _cell_angle_alpha 90 _cell_angle_beta 98.682 _cell_angle_gamma 90 _cell_volume 1448.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.57222 0.77332 -0.04175 O2 O -0.41542 0.48619 -0.05481 N1 N -0.81275 0.53236 -0.03669 H2 H -0.75821 0.54058 -0.00086 H3 H -0.91487 0.44157 -0.03767 H4 H -0.83402 0.69291 -0.04667 C1 C -0.54279 0.58104 -0.05335 C2 C -0.69623 0.44199 -0.06779 H1 H -0.67495 0.27324 -0.05627 C3 C -0.76722 0.45948 -0.12157 H5 H -0.77678 0.63321 -0.1306 H6 H -0.88771 0.39244 -0.12773 C4 C -0.66643 0.34416 -0.15565 H7 H -0.54196 0.36988 -0.14061 C5 C -0.69899 0.09865 -0.15818 H8 H -0.67729 0.0221 -0.12219 H9 H -0.62288 0.01742 -0.18092 H10 H -0.82194 0.06576 -0.17401 C6 C -0.69752 0.44462 -0.20679 H11 H -0.62744 0.36327 -0.23133 H12 H -0.66713 0.61754 -0.20595 H13 H -0.82228 0.4292 -0.22272 #END data_DLleu_04 New: P-1 _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 5.1349 _cell_length_b 5.3341 _cell_length_c 15.2183 _cell_angle_alpha 94.192 _cell_angle_beta 91.097 _cell_angle_gamma 108.726 _cell_volume 393.308 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.35725 -1.70345 -0.3959 O2 O 0.10293 -1.56859 -0.35942 N1 N -0.34461 -1.21928 -0.40966 H2 H -0.29336 -1.2767 -0.47162 H3 H -0.34572 -1.02573 -0.41027 H4 H -0.53719 -1.35315 -0.40088 C1 C -0.12781 -1.5416 -0.36765 C2 C -0.14415 -1.25745 -0.34093 H1 H 0.0533 -1.10579 -0.3499 C3 C -0.25072 -1.22773 -0.24899 H5 H -0.43854 -1.3975 -0.24436 H6 H -0.31009 -1.04692 -0.24044 C4 C -0.03978 -1.223 -0.17449 H7 H 0.06262 -1.36757 -0.19548 C5 C 0.17982 -0.94799 -0.15797 H8 H 0.29086 -0.88364 -0.21738 H9 H 0.33265 -0.94949 -0.10702 H10 H 0.08624 -0.7977 -0.13551 C6 C -0.1872 -1.30753 -0.08939 H11 H -0.03949 -1.30463 -0.03615 H12 H -0.33503 -1.50873 -0.09896 H13 H -0.2997 -1.1728 -0.06701 #END data_DLleu_05 New: C2/c _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 8.6081 _cell_length_b 6.1092 _cell_length_c 27.8580 _cell_angle_alpha 90 _cell_angle_beta 98.037 _cell_angle_gamma 90 _cell_volume 1450.62 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.42835 -0.22477 -0.04229 O2 O 0.58466 -0.51568 -0.0543 N1 N 0.18986 -0.46971 -0.03597 H2 H 0.24365 -0.46521 -0.00035 H3 H 0.08791 -0.56046 -0.037 H4 H 0.16999 -0.30697 -0.04518 C1 C 0.45794 -0.41919 -0.05337 C2 C 0.30548 -0.55877 -0.06767 H1 H 0.32678 -0.72919 -0.05665 C3 C 0.23478 -0.5386 -0.12097 H5 H 0.21955 -0.3633 -0.12905 H6 H 0.11772 -0.61448 -0.12715 C4 C 0.33854 -0.64252 -0.15593 H7 H 0.46118 -0.60614 -0.14187 C5 C 0.31818 -0.89222 -0.15867 H8 H 0.34624 -0.97001 -0.12309 H9 H 0.3956 -0.96434 -0.18241 H10 H 0.19719 -0.93609 -0.1733 C6 C 0.30042 -0.54065 -0.2066 H11 H 0.3725 -0.61371 -0.2318 H12 H 0.32209 -0.36397 -0.2057 H13 H 0.17702 -0.56706 -0.22157 #END data_DLleu_06 New: C2/c _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 6.1533 _cell_length_b 8.5662 _cell_length_c 27.8679 _cell_angle_alpha 90 _cell_angle_beta 93.237 _cell_angle_gamma 90 _cell_volume 1466.58 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.03559 0.19755 -0.04175 O2 O -0.74998 0.36048 -0.0534 N1 N -0.79235 -0.04563 -0.03639 H2 H -0.79207 -0.0086 -0.00104 H3 H -0.70113 -0.14699 -0.03727 H4 H -0.95524 -0.06263 -0.04634 C1 C -0.84543 0.23262 -0.05268 C2 C -0.71016 0.08631 -0.06707 H1 H -0.53844 0.10202 -0.05573 C3 C -0.74116 0.04182 -0.12016 H5 H -0.91717 0.03449 -0.12891 H6 H -0.67251 -0.07459 -0.1264 C4 C -0.63797 0.16118 -0.15379 H7 H -0.65989 0.2777 -0.13851 C5 C -0.39318 0.13121 -0.15721 H8 H -0.30537 0.13422 -0.12191 H9 H -0.31995 0.21978 -0.17957 H10 H -0.36436 0.0168 -0.17337 C6 C -0.75457 0.15627 -0.20396 H11 H -0.68196 0.23968 -0.22816 H12 H -0.92741 0.18517 -0.20248 H13 H -0.74296 0.03994 -0.22012 #END data_DLleu_07 New: P21/c _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 5.1082 _cell_length_b 28.5490 _cell_length_c 5.3385 _cell_angle_alpha 90 _cell_angle_beta 107.961 _cell_angle_gamma 90 _cell_volume 740.594 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.83134 -0.04047 0.21767 O2 O 0.36732 -0.05266 0.09297 N1 N 0.82847 -0.03447 -0.26578 H2 H 0.79009 -0.0006 -0.21755 H3 H 0.83118 -0.03436 -0.45884 H4 H 1.01776 -0.04269 -0.13266 C1 C 0.5993 -0.05204 0.0631 C2 C 0.61412 -0.06704 -0.21499 H1 H 0.4206 -0.0589 -0.36728 C3 C 0.70246 -0.11789 -0.22804 H5 H 0.88435 -0.12378 -0.05637 H6 H 0.76673 -0.12383 -0.40424 C4 C 0.47418 -0.15323 -0.22435 H7 H 0.36676 -0.13926 -0.09144 C5 C 0.26471 -0.15919 -0.4993 H8 H 0.1711 -0.12582 -0.58177 H9 H 0.09757 -0.18266 -0.49239 H10 H 0.363 -0.17433 -0.63669 C6 C 0.60089 -0.20069 -0.11645 H11 H 0.44065 -0.22603 -0.11427 H12 H 0.7401 -0.19743 0.08498 H13 H 0.71858 -0.2154 -0.23856 #END data_DLleu_08 New: P21/c _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 5.3297 _cell_length_b 29.4687 _cell_length_c 5.1392 _cell_angle_alpha 90 _cell_angle_beta 108.760 _cell_angle_gamma 90 _cell_volume 764.278 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.21293 -0.03613 -0.81681 O2 O -0.09114 -0.05397 -0.36102 N1 N 0.26687 -0.03338 -0.82159 H2 H 0.20503 -0.00089 -0.79575 H3 H 0.46219 -0.03212 -0.81745 H4 H 0.14086 -0.04327 -1.01207 C1 C -0.05933 -0.05015 -0.58947 C2 C 0.22042 -0.06403 -0.60282 H1 H 0.37376 -0.05493 -0.41049 C3 C 0.2414 -0.11366 -0.6803 H5 H 0.07578 -0.12045 -0.86876 H6 H 0.42571 -0.11936 -0.7286 C4 C 0.2303 -0.14718 -0.4525 H7 H 0.08902 -0.13354 -0.35775 C5 C 0.50189 -0.15183 -0.22954 H8 H 0.57837 -0.11909 -0.13653 H9 H 0.48941 -0.17415 -0.06386 H10 H 0.648 -0.16643 -0.31494 C6 C 0.13058 -0.19375 -0.57734 H11 H 0.1238 -0.21784 -0.41751 H12 H -0.06899 -0.19144 -0.72652 H13 H 0.2616 -0.20806 -0.68301 #END data_DLleu_09 New: P21/c _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 5.3300 _cell_length_b 29.4471 _cell_length_c 5.1544 _cell_angle_alpha 90 _cell_angle_beta 108.476 _cell_angle_gamma 90 _cell_volume 767.3 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.721 0.04169 0.33505 O2 O 0.57963 0.04882 -0.1299 N1 N 0.22988 0.03258 0.32792 H2 H 0.28644 0.00025 0.29045 H3 H 0.03382 0.03103 0.32083 H4 H 0.35488 0.04069 0.521 C1 C 0.55895 0.05089 0.10351 C2 C 0.28173 0.06538 0.12169 H1 H 0.12769 0.05833 -0.07226 C3 C 0.26978 0.11413 0.21786 H5 H 0.42989 0.11809 0.41251 H6 H 0.08149 0.12048 0.25695 C4 C 0.30278 0.14972 0.0101 H7 H 0.44915 0.13663 -0.08015 C5 C 0.04179 0.15766 -0.22124 H8 H -0.03688 0.12625 -0.33073 H9 H 0.06973 0.18173 -0.37164 H10 H -0.10907 0.17176 -0.14057 C6 C 0.40732 0.19457 0.15657 H11 H 0.42882 0.22021 0.01118 H12 H 0.60069 0.18998 0.312 H13 H 0.27132 0.20827 0.25832 #END data_DLleu_10 New: P21/c _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 13.6762 _cell_length_b 6.0059 _cell_length_c 9.5227 _cell_angle_alpha 90 _cell_angle_beta 90.177 _cell_angle_gamma 90 _cell_volume 782.171 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.0184 -0.33504 0.13601 O2 O -0.16289 -0.14817 0.11802 N1 N -0.08674 -0.72168 0.11959 H2 H -0.04169 -0.68506 0.03555 H3 H -0.11292 -0.88295 0.11219 H4 H -0.04126 -0.7031 0.20587 C1 C -0.11004 -0.31615 0.12696 C2 C -0.16592 -0.54461 0.1276 H1 H -0.20892 -0.56266 0.03126 C3 C -0.22773 -0.58641 0.25908 H5 H -0.18219 -0.54937 0.35151 H6 H -0.24616 -0.76476 0.26571 C4 C -0.32281 -0.44906 0.26827 H7 H -0.30206 -0.27387 0.25685 C5 C -0.3954 -0.50669 0.15046 H8 H -0.36638 -0.46626 0.04657 H9 H -0.46326 -0.41215 0.16305 H10 H -0.41448 -0.68424 0.15174 C6 C -0.3698 -0.48304 0.41289 H11 H -0.43586 -0.38149 0.42332 H12 H -0.31969 -0.43638 0.4979 H13 H -0.39091 -0.65749 0.42895 #END data_DLleu_11 New: C2/c _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 27.3401 _cell_length_b 6.0124 _cell_length_c 9.5411 _cell_angle_alpha 90 _cell_angle_beta 90.480 _cell_angle_gamma 90 _cell_volume 1568.31 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.24095 0.92851 0.12743 O2 O -0.16851 1.1156 0.13064 N1 N -0.20676 0.54254 0.13313 H2 H -0.22711 0.56736 0.22277 H3 H -0.19393 0.38069 0.12972 H4 H -0.23151 0.57453 0.05295 C1 C -0.19501 0.94749 0.12927 C2 C -0.16706 0.71906 0.12673 H1 H -0.14527 0.6984 0.22247 C3 C -0.13648 0.68218 -0.00533 H5 H -0.15815 0.73788 -0.09624 H6 H -0.13022 0.50272 -0.02061 C4 C -0.08676 0.80349 -0.00554 H7 H -0.09438 0.97848 0.01774 C5 C -0.05145 0.71339 0.10686 H8 H -0.06558 0.73454 0.21305 H9 H -0.01641 0.80125 0.10274 H10 H -0.044 0.5358 0.09087 C6 C -0.06383 0.78737 -0.15148 H11 H -0.02908 0.87763 -0.15481 H12 H -0.08795 0.85793 -0.23222 H13 H -0.05639 0.61381 -0.17993 #END data_DLleu_12 New: Pbca _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z _cell_length_a 5.9549 _cell_length_b 9.6738 _cell_length_c 27.0067 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1555.76 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.14781 -0.14138 -0.00967 O2 O 1.32564 -0.08925 -0.08208 N1 N 0.75302 -0.11115 -0.04226 H2 H 0.79428 -0.02893 -0.01949 H3 H 0.59036 -0.09937 -0.05509 H4 H 0.76888 -0.19649 -0.01941 C1 C 1.16108 -0.11651 -0.05541 C2 C 0.92917 -0.12167 -0.08287 H1 H 0.9072 -0.02937 -0.10569 C3 C 0.88739 -0.25431 -0.11243 H5 H 0.90946 -0.34289 -0.08739 H6 H 0.71052 -0.25633 -0.12445 C4 C 1.0398 -0.27494 -0.15809 H7 H 1.21126 -0.28964 -0.14427 C5 C 1.04397 -0.14853 -0.1924 H8 H 1.12499 -0.06086 -0.17418 H9 H 1.13962 -0.17147 -0.22605 H10 H 0.87407 -0.11815 -0.20388 C6 C 0.96767 -0.40604 -0.18585 H11 H 1.08236 -0.42792 -0.21655 H12 H 0.96661 -0.49652 -0.16144 H13 H 0.7984 -0.39468 -0.20139 #END data_DLleu_13 New: P21/c _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 13.9149 _cell_length_b 5.1082 _cell_length_c 9.9220 _cell_angle_alpha 90 _cell_angle_beta 91.655 _cell_angle_gamma 90 _cell_volume 704.962 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.45895 0.65639 -0.35517 O2 O -0.37091 0.59428 -0.16011 N1 N -0.42415 0.18042 -0.42655 H2 H -0.47394 0.1181 -0.358 H3 H -0.40369 0.01745 -0.48067 H4 H -0.45892 0.32349 -0.48347 C1 C -0.39523 0.55156 -0.27949 C2 C -0.34254 0.32163 -0.35218 H1 H -0.31259 0.18266 -0.27859 C3 C -0.269 0.41214 -0.45349 H5 H -0.30606 0.54553 -0.52451 H6 H -0.24339 0.24443 -0.51224 C4 C -0.18177 0.55557 -0.38834 H7 H -0.20943 0.71115 -0.32371 C5 C -0.11889 0.37318 -0.29993 H8 H -0.1581 0.29593 -0.21457 H9 H -0.05619 0.47845 -0.25849 H10 H -0.09244 0.20732 -0.35858 C6 C -0.12227 0.6836 -0.49841 H11 H -0.06129 0.79177 -0.45393 H12 H -0.16556 0.82108 -0.55928 H13 H -0.09336 0.53602 -0.56664 #END data_DLleu_14 New: C2/c _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 28.2294 _cell_length_b 5.9497 _cell_length_c 9.7243 _cell_angle_alpha 90 _cell_angle_beta 108.635 _cell_angle_gamma 90 _cell_volume 1547.63 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.24042 -0.89125 0.34748 O2 O 0.16777 -1.06859 0.33753 N1 N 0.20799 -0.49657 0.35283 H2 H 0.23028 -0.53594 0.4571 H3 H 0.19523 -0.33316 0.35109 H4 H 0.23163 -0.51631 0.29137 C1 C 0.19449 -0.90423 0.33307 C2 C 0.16683 -0.672 0.30329 H1 H 0.14372 -0.65095 0.37361 C3 C 0.13723 -0.6287 0.14367 H5 H 0.16278 -0.65023 0.07978 H6 H 0.125 -0.45185 0.13032 C4 C 0.09143 -0.78242 0.07963 H7 H 0.10541 -0.95511 0.08461 C5 C 0.0548 -0.77526 0.16706 H8 H 0.07166 -0.84788 0.27498 H9 H 0.0212 -0.87314 0.11242 H10 H 0.04284 -0.60273 0.17886 C6 C 0.06544 -0.72008 -0.07995 H11 H 0.03439 -0.83481 -0.13002 H12 H 0.09131 -0.72839 -0.14319 H13 H 0.05015 -0.54904 -0.09011 #END