# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_Lileu_01 New: P21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 6.4681 _cell_length_b 5.8270 _cell_length_c 10.3603 _cell_angle_alpha 90 _cell_angle_beta 91.785 _cell_angle_gamma 90 _cell_volume 390.286 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.35234 0.65287 -0.49114 O2 O 0.09586 0.81059 -0.37384 N1 N 0.24346 0.24126 -0.45278 H3 H 0.17111 0.27173 -0.54164 H4 H 0.2245 0.07085 -0.42757 H5 H 0.39812 0.2781 -0.46515 C1 C 0.20611 0.65216 -0.41335 C2 C 0.16669 0.40952 -0.35257 H2 H 0.00181 0.37524 -0.34274 C3 C 0.28801 0.37132 -0.22357 H6 H 0.28332 0.18546 -0.20289 C4 C 0.1727 0.49307 -0.11441 H1 H 0.18595 0.67888 -0.12774 H7 H 0.00716 0.45389 -0.12579 C5 C 0.24615 0.42309 0.02198 H8 H 0.23262 0.2373 0.03628 H9 H 0.15247 0.50736 0.09431 H10 H 0.40741 0.47092 0.0427 C6 C 0.51584 0.4456 -0.22657 H11 H 0.60129 0.35897 -0.30221 H12 H 0.59499 0.40358 -0.13484 H13 H 0.52945 0.63016 -0.24297 #END data_Lileu_02 New: P212121 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 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 _cell_length_a 5.3589 _cell_length_b 6.4968 _cell_length_c 21.9847 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 765.413 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.10137 -1.0647 -0.52 O2 O -0.1609 -0.77042 -0.57465 N1 N 0.37171 -1.0261 -0.51639 H3 H 0.32498 -0.95412 -0.47596 H4 H 0.56396 -1.03544 -0.51996 H5 H 0.29419 -1.17179 -0.51403 C1 C -0.0369 -0.9141 -0.55271 C2 C 0.24795 -0.9178 -0.56981 H2 H 0.3259 -0.76245 -0.57161 C3 C 0.30292 -1.03695 -0.62913 H6 H 0.50772 -1.03955 -0.63468 C4 C 0.19618 -0.91462 -0.68354 H1 H -0.00791 -0.92086 -0.68189 H7 H 0.24458 -0.75174 -0.6777 C5 C 0.29184 -0.9872 -0.74561 H8 H 0.49612 -0.98136 -0.74792 H9 H 0.21899 -0.88856 -0.78185 H10 H 0.23425 -1.14495 -0.75602 C6 C 0.21073 -1.26101 -0.62816 H11 H 0.30404 -1.35408 -0.59326 H12 H 0.25102 -1.33574 -0.67159 H13 H 0.01006 -1.26914 -0.61968 #END data_Lileu_03 New: P212121 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 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 _cell_length_a 7.0795 _cell_length_b 10.0749 _cell_length_c 10.1892 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 726.747 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.25065 -0.0577 -1.10545 O2 O -0.47973 -0.21394 -1.13515 N1 N -0.2424 -0.07382 -0.86036 H3 H -0.13398 -0.14269 -0.85804 H4 H -0.25705 -0.03312 -0.76765 H5 H -0.20585 -0.00418 -0.93059 C1 C -0.37869 -0.13799 -1.07003 C2 C -0.42005 -0.13384 -0.9183 H2 H -0.43613 -0.23399 -0.8788 C3 C -0.59687 -0.04871 -0.8901 H6 H -0.70276 -0.09051 -0.95719 C4 C -0.56974 0.09891 -0.92587 H1 H -0.46012 0.14297 -0.86274 H7 H -0.51628 0.1055 -1.02646 C5 C -0.74919 0.183 -0.91251 H8 H -0.86486 0.14145 -0.97098 H9 H -0.72366 0.28413 -0.94746 H10 H -0.79749 0.18999 -0.81075 C6 C -0.66824 -0.06982 -0.74901 H11 H -0.80465 -0.02164 -0.73311 H12 H -0.5703 -0.02887 -0.67574 H13 H -0.6861 -0.1756 -0.72787 #END data_Lileu_04 New: C2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,-z _cell_length_a 6.2387 _cell_length_b 8.6454 _cell_length_c 13.6763 _cell_angle_alpha 90 _cell_angle_beta 98.285 _cell_angle_gamma 90 _cell_volume 729.947 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.44982 -0.06252 -0.39422 O2 O -0.15702 -0.2212 -0.39144 N1 N -0.23674 0.18458 -0.41182 H3 H -0.30075 0.15873 -0.48404 H4 H -0.15307 0.28818 -0.40971 H5 H -0.369 0.19512 -0.37449 C1 C -0.25126 -0.09496 -0.38768 C2 C -0.09998 0.04993 -0.36548 H2 H 0.04197 0.04382 -0.40375 C3 C -0.03581 0.08277 -0.25396 H6 H 0.01323 0.20538 -0.24606 C4 C 0.16601 -0.01588 -0.21628 H1 H 0.12394 -0.13789 -0.2298 H7 H 0.29241 0.01037 -0.26196 C5 C 0.25837 0.00953 -0.10753 H8 H 0.29568 0.13184 -0.09203 H9 H 0.40871 -0.05593 -0.08832 H10 H 0.14645 -0.02837 -0.05769 C6 C -0.22058 0.05494 -0.19287 H11 H -0.36982 0.1159 -0.22231 H12 H -0.17313 0.09494 -0.11703 H13 H -0.26075 -0.06802 -0.19109 #END data_Lileu_05 New: P21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 6.2287 _cell_length_b 5.8769 _cell_length_c 11.1489 _cell_angle_alpha 90 _cell_angle_beta 103.862 _cell_angle_gamma 90 _cell_volume 396.224 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.32862 0.32296 -0.4944 O2 O 0.02613 0.15777 -0.62082 N1 N 0.22507 0.72871 -0.56135 H3 H 0.20549 0.69888 -0.4731 H4 H 0.18412 0.89539 -0.58697 H5 H 0.39176 0.7012 -0.55429 C1 C 0.15366 0.31708 -0.57942 C2 C 0.09334 0.55007 -0.64799 H2 H -0.08115 0.59091 -0.65696 C3 C 0.15117 0.55591 -0.77481 H6 H 0.05847 0.41013 -0.82291 C4 C 0.39932 0.51354 -0.76606 H1 H 0.49365 0.67005 -0.73496 H7 H 0.46081 0.3844 -0.69533 C5 C 0.44878 0.43703 -0.88812 H8 H 0.36263 0.27788 -0.92032 H9 H 0.62605 0.40735 -0.87645 H10 H 0.39807 0.56396 -0.96132 C6 C 0.06632 0.773 -0.84789 H11 H -0.11089 0.79741 -0.85594 H12 H 0.09172 0.76544 -0.94151 H13 H 0.15303 0.9257 -0.80434 #END data_Lileu_06 New: C2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,-z _cell_length_a 8.7845 _cell_length_b 6.0676 _cell_length_c 13.7005 _cell_angle_alpha 90 _cell_angle_beta 90.003 _cell_angle_gamma 90 _cell_volume 730.248 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.96485 1.27651 -0.88968 O2 O -1.11613 0.97185 -0.8986 N1 N -0.72604 1.03368 -0.92325 H3 H -0.76064 1.05039 -0.99508 H4 H -0.62432 0.94771 -0.92138 H5 H -0.70948 1.19152 -0.89664 C1 C -0.99444 1.0734 -0.88704 C2 C -0.85116 0.92893 -0.86064 H2 H -0.86274 0.75889 -0.88569 C3 C -0.79895 0.94166 -0.75299 H6 H -0.67953 0.88482 -0.75105 C4 C -0.89317 0.77298 -0.69332 H1 H -1.00929 0.83651 -0.68472 H7 H -0.90387 0.62057 -0.73591 C5 C -0.82476 0.71473 -0.59374 H8 H -0.70941 0.64805 -0.60159 H9 H -0.89396 0.58967 -0.55705 H10 H -0.81838 0.85742 -0.54505 C6 C -0.8067 1.17156 -0.70636 H11 H -0.73849 1.29456 -0.74519 H12 H -0.76284 1.16354 -0.63173 H13 H -0.92331 1.23344 -0.70468 #END data_Lileu_07 New: P212121 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 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 _cell_length_a 5.9313 _cell_length_b 6.1708 _cell_length_c 20.4431 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 748.235 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.53707 0.40407 -0.49585 O2 O 0.70261 0.6773 -0.43788 N1 N 0.13504 0.50433 -0.46481 H3 H 0.17015 0.54598 -0.51278 H4 H -0.02926 0.54578 -0.45322 H5 H 0.15418 0.33767 -0.46363 C1 C 0.54421 0.55979 -0.45586 C2 C 0.31379 0.60595 -0.42089 H2 H 0.27996 0.78019 -0.42105 C3 C 0.29917 0.51684 -0.35045 H6 H 0.44816 0.58751 -0.32675 C4 C 0.31467 0.26743 -0.34347 H1 H 0.24265 0.22658 -0.2956 H7 H 0.20351 0.18535 -0.37878 C5 C 0.55246 0.17084 -0.34746 H8 H 0.62411 0.18904 -0.39635 H9 H 0.54821 -0.00219 -0.33561 H10 H 0.66526 0.25008 -0.31245 C6 C 0.08938 0.6052 -0.31491 H11 H 0.07848 0.7819 -0.31872 H12 H 0.09437 0.56321 -0.26293 H13 H -0.06769 0.53672 -0.33453 #END data_Lileu_08 New: P21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 6.0294 _cell_length_b 5.4358 _cell_length_c 11.7492 _cell_angle_alpha 90 _cell_angle_beta 103.895 _cell_angle_gamma 90 _cell_volume 373.807 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.78818 -1.22398 -0.95158 O2 O -0.41049 -1.27195 -0.86229 N1 N -0.76619 -0.7483 -0.93886 H3 H -0.74569 -0.79093 -1.02158 H4 H -0.76165 -0.55923 -0.92816 H5 H -0.92652 -0.81331 -0.93681 C1 C -0.59346 -1.15718 -0.89328 C2 C -0.58846 -0.88661 -0.84645 H2 H -0.42385 -0.80026 -0.84449 C3 C -0.64658 -0.87301 -0.72539 H6 H -0.5421 -1.02209 -0.67655 C4 C -0.89845 -0.93238 -0.72916 H1 H -1.00553 -0.76927 -0.75807 H7 H -0.95637 -1.07748 -0.79429 C5 C -0.93636 -1.01891 -0.61106 H8 H -0.83754 -1.18579 -0.58152 H9 H -1.11671 -1.06143 -0.61854 H10 H -0.88594 -0.87942 -0.54249 C6 C -0.5629 -0.63188 -0.66068 H11 H -0.59069 -0.63224 -0.57205 H12 H -0.65322 -0.4708 -0.706 H13 H -0.37999 -0.60511 -0.65299 #END data_Lileu_09 New: P21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 6.2068 _cell_length_b 5.9505 _cell_length_c 10.2573 _cell_angle_alpha 90 _cell_angle_beta 96.064 _cell_angle_gamma 90 _cell_volume 376.719 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.83745 -1.12111 -0.50442 O2 O -0.56406 -1.29449 -0.37583 N1 N -0.73435 -0.72433 -0.43253 H3 H -0.69784 -0.75045 -0.5275 H4 H -0.69687 -0.56098 -0.40381 H5 H -0.89985 -0.75059 -0.4375 C1 C -0.67865 -1.1331 -0.41703 C2 C -0.62172 -0.90476 -0.345 H2 H -0.44798 -0.87191 -0.34299 C3 C -0.68963 -0.89585 -0.20467 H6 H -0.61318 -1.04666 -0.1588 C4 C -0.93662 -0.91121 -0.19493 H1 H -0.9663 -0.83567 -0.10091 H7 H -1.02801 -0.8043 -0.2689 C5 C -1.032 -1.14914 -0.20122 H8 H -1.02361 -1.22573 -0.29732 H9 H -1.20231 -1.14494 -0.18224 H10 H -0.94478 -1.25747 -0.12716 C6 C -0.59102 -0.69003 -0.12931 H11 H -0.4162 -0.67837 -0.13506 H12 H -0.61734 -0.7001 -0.02565 H13 H -0.66503 -0.5318 -0.16669 #END data_Lileu_10 New: P212121 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 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 _cell_length_a 5.4609 _cell_length_b 6.7858 _cell_length_c 19.5994 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 726.287 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.71676 0.96239 -0.1982 O2 O -0.72928 0.62865 -0.18733 N1 N -0.22158 0.80997 -0.22384 H3 H -0.27355 0.69557 -0.25562 H4 H -0.03305 0.80698 -0.21854 H5 H -0.27122 0.94061 -0.24733 C1 C -0.63587 0.79592 -0.18199 C2 C -0.3606 0.79386 -0.15629 H2 H -0.31607 0.64757 -0.13654 C3 C -0.27074 0.95494 -0.10701 H6 H -0.07451 0.92592 -0.09775 C4 C -0.40573 0.92422 -0.03848 H1 H -0.60095 0.95463 -0.04644 H7 H -0.39261 0.76811 -0.02421 C5 C -0.30931 1.04996 0.02063 H8 H -0.11287 1.02618 0.0288 H9 H -0.40369 1.01181 0.06809 H10 H -0.33775 1.20753 0.0119 C6 C -0.29635 1.1676 -0.13307 H11 H -0.19492 1.19247 -0.1807 H12 H -0.21944 1.27039 -0.09586 H13 H -0.4879 1.20296 -0.14266 #END data_Lileu_11 New: P21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 5.4811 _cell_length_b 6.7088 _cell_length_c 10.2719 _cell_angle_alpha 90 _cell_angle_beta 97.601 _cell_angle_gamma 90 _cell_volume 374.395 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.69474 0.07716 -0.39286 O2 O -0.69238 -0.26169 -0.38305 N1 N -0.20641 -0.08306 -0.44481 H3 H -0.27316 -0.20222 -0.5029 H4 H -0.016 -0.0868 -0.43349 H5 H -0.26532 0.04632 -0.49415 C1 C -0.60198 -0.09106 -0.36625 C2 C -0.31591 -0.09219 -0.31564 H2 H -0.26481 -0.23938 -0.27527 C3 C -0.20518 0.0723 -0.22148 H6 H -0.00847 0.03588 -0.19483 C4 C -0.32854 0.05638 -0.09501 H1 H -0.52273 0.09776 -0.11921 H7 H -0.32609 -0.10035 -0.06401 C5 C -0.20797 0.18345 0.01975 H8 H -0.01233 0.14706 0.0447 H9 H -0.2973 0.15726 0.10741 H10 H -0.22192 0.34306 -0.00177 C6 C -0.223 0.28387 -0.27953 H11 H -0.12218 0.29837 -0.36464 H12 H -0.13972 0.39174 -0.20719 H13 H -0.4149 0.32315 -0.31064 #END