# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_DLval_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 5.2566 _cell_length_b 5.3650 _cell_length_c 11.3368 _cell_angle_alpha 89.792 _cell_angle_beta 82.032 _cell_angle_gamma 71.834 _cell_volume 300.582 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.31292 1.2079 0.38866 O2 O 0.14594 1.09096 0.34045 N1 N -0.33175 0.74086 0.40104 H1 H -0.49173 0.87824 0.36969 H2 H -0.35019 0.55499 0.39489 H3 H -0.34645 0.79671 0.48965 C1 C -0.07733 1.05218 0.35795 C2 C -0.07279 0.76459 0.33105 H4 H 0.09595 0.6145 0.36187 C3 C -0.06727 0.70256 0.19697 H5 H -0.15631 0.54267 0.19156 C4 C 0.22737 0.60767 0.13559 H6 H 0.34358 0.42553 0.17261 H7 H 0.32401 0.75701 0.14848 H8 H 0.23699 0.57131 0.03991 C5 C -0.23708 0.93512 0.13252 H9 H -0.44685 1.01422 0.17614 H10 H -0.24107 0.87242 0.04122 H11 H -0.15019 1.09601 0.12859 #END data_DLval_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 5.2352 _cell_length_b 22.1011 _cell_length_c 5.3598 _cell_angle_alpha 90 _cell_angle_beta 106.964 _cell_angle_gamma 90 _cell_volume 593.165 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.81889 0.05125 -1.21285 O2 O -0.37184 0.07085 -1.10036 N1 N -0.84334 0.04684 -0.74533 H1 H -1.01111 0.06443 -0.87951 H2 H -0.86243 0.04977 -0.55887 H3 H -0.83721 0.00189 -0.79748 C1 C -0.59311 0.06487 -1.06077 C2 C -0.60207 0.08038 -0.77841 H4 H -0.4269 0.06463 -0.62549 C3 C -0.63479 0.14901 -0.73416 H5 H -0.73327 0.15338 -0.57897 C4 C -0.35779 0.17854 -0.64275 H6 H -0.23829 0.15996 -0.45559 H7 H -0.25048 0.17025 -0.78666 H8 H -0.37494 0.22742 -0.61959 C5 C -0.81367 0.18183 -0.97533 H9 H -1.01054 0.16082 -1.05143 H10 H -0.84407 0.22875 -0.92515 H11 H -0.72081 0.1821 -1.1335 #END data_DLval_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 24.9172 _cell_length_b 5.2966 _cell_length_c 10.0562 _cell_angle_alpha 90 _cell_angle_beta 111.411 _cell_angle_gamma 90 _cell_volume 1235.59 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05387 0.87074 -0.40311 O2 O -0.08083 0.47535 -0.36255 N1 N -0.05652 1.06462 -0.17525 H1 H -0.07188 1.18287 -0.26302 H2 H -0.06045 1.15008 -0.08668 H3 H -0.01346 1.0384 -0.15943 C1 C -0.07186 0.70519 -0.33945 C2 C -0.08843 0.81489 -0.21492 H4 H -0.07366 0.69668 -0.11914 C3 C -0.15395 0.86199 -0.25699 H5 H -0.15909 1.01114 -0.18599 C4 C -0.18287 0.61958 -0.23283 H6 H -0.16638 0.56478 -0.11999 H7 H -0.17418 0.46506 -0.29427 H8 H -0.22954 0.64514 -0.26675 C5 C -0.18331 0.95733 -0.41122 H9 H -0.16249 1.12548 -0.4338 H10 H -0.22829 1.00568 -0.43104 H11 H -0.18264 0.81159 -0.48762 #END data_DLval_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 5.2939 _cell_length_b 5.3643 _cell_length_c 12.7742 _cell_angle_alpha 81.073 _cell_angle_beta 85.572 _cell_angle_gamma 71.476 _cell_volume 339.651 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.69791 0.80345 0.32529 O2 O -1.15198 0.92193 0.32851 N1 N -0.68588 1.28108 0.30819 H1 H -0.52745 1.14023 0.27708 H2 H -0.66749 1.46874 0.28651 H3 H -0.67443 1.23171 0.38967 C1 C -0.93174 0.96115 0.31473 C2 C -0.93792 1.25164 0.2699 H4 H -1.1078 1.40534 0.29863 C3 C -0.93727 1.30751 0.14691 H5 H -0.85511 1.47365 0.12305 C4 C -1.22536 1.39204 0.11027 H6 H -1.34677 1.57604 0.13942 H7 H -1.31611 1.23713 0.14067 H8 H -1.23109 1.42436 0.02367 C5 C -0.76018 1.07356 0.09215 H9 H -0.55391 1.00406 0.11792 H10 H -0.75675 1.13449 0.00633 H11 H -0.83635 0.90392 0.10817 #END data_DLval_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 23.5949 _cell_length_b 5.3683 _cell_length_c 9.9655 _cell_angle_alpha 90 _cell_angle_beta 91.422 _cell_angle_gamma 90 _cell_volume 1261.89 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05452 0.63476 0.09502 O2 O -0.08515 1.01873 0.02753 N1 N -0.06095 0.4306 -0.13301 H1 H -0.07692 0.31775 -0.0587 H2 H -0.06461 0.34349 -0.22547 H3 H -0.01871 0.45388 -0.10532 C1 C -0.07456 0.79331 0.0135 C2 C -0.0909 0.68092 -0.12746 H4 H -0.0745 0.7928 -0.20967 C3 C -0.15538 0.64261 -0.1512 H5 H -0.16082 0.50143 -0.23091 C4 C -0.18237 0.88724 -0.20045 H6 H -0.16519 0.9453 -0.29668 H7 H -0.1736 1.03471 -0.12721 H8 H -0.22829 0.86605 -0.21384 C5 C -0.18527 0.54462 -0.02634 H9 H -0.16625 0.37293 0.01379 H10 H -0.22976 0.5042 -0.05126 H11 H -0.1838 0.68345 0.05396 #END data_DLval_06 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 5.3386 _cell_length_b 21.8802 _cell_length_c 6.2166 _cell_angle_alpha 90 _cell_angle_beta 125.216 _cell_angle_gamma 90 _cell_volume 593.26 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05952 0.19762 -0.3247 O2 O 0.26268 0.1795 -0.447 N1 N -0.54551 0.20048 -0.79013 H1 H -0.56192 0.18281 -0.64424 H2 H -0.75094 0.19536 -0.97323 H3 H -0.4985 0.24646 -0.74589 C1 C 0.00943 0.18458 -0.48213 C2 C -0.27685 0.16889 -0.76568 H4 H -0.26254 0.18676 -0.92256 C3 C -0.34309 0.09939 -0.81352 H5 H -0.58805 0.09411 -0.97504 C4 C -0.14999 0.07183 -0.90004 H6 H -0.21104 0.09156 -1.08647 H7 H 0.09286 0.08111 -0.75063 H8 H -0.18405 0.02236 -0.92624 C5 C -0.2884 0.06497 -0.57414 H9 H -0.41742 0.0842 -0.50284 H10 H -0.35867 0.01722 -0.62684 H11 H -0.04576 0.06589 -0.4099 #END data_DLval_07 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 25.4172 _cell_length_b 5.3826 _cell_length_c 9.9915 _cell_angle_alpha 90 _cell_angle_beta 112.458 _cell_angle_gamma 90 _cell_volume 1263.27 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0547 -0.86098 -0.54357 O2 O 0.08031 -0.47123 -0.45253 N1 N 0.06074 -1.06083 -0.30972 H1 H 0.07911 -1.1713 -0.36482 H2 H 0.06393 -1.14525 -0.21385 H3 H 0.01855 -1.04675 -0.37966 C1 C 0.07208 -0.69793 -0.44584 C2 C 0.08809 -0.80528 -0.28931 H4 H 0.06949 -0.69647 -0.22587 C3 C 0.15294 -0.82925 -0.20218 H5 H 0.15907 -0.96618 -0.11534 C4 C 0.17676 -0.57846 -0.13199 H6 H 0.15779 -0.5217 -0.05506 H7 H 0.16718 -0.43535 -0.21556 H8 H 0.22291 -0.58958 -0.07342 C5 C 0.18539 -0.92411 -0.29419 H9 H 0.16891 -1.1012 -0.3481 H10 H 0.23027 -0.95271 -0.22551 H11 H 0.18296 -0.7892 -0.37817 #END data_DLval_08 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 7.1705 _cell_length_b 9.7127 _cell_length_c 19.3685 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1348.92 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.55753 0.16996 0.00309 O2 O 0.52302 0.36276 0.06906 N1 N 0.25805 0.05646 0.04331 H1 H 0.37356 0.00106 0.02734 H2 H 0.15902 -0.00734 0.06538 H3 H 0.20362 0.10073 -0.00093 C1 C 0.48638 0.24367 0.0499 C2 C 0.33154 0.16634 0.09188 H4 H 0.21305 0.23121 0.10625 C3 C 0.40446 0.0974 0.15872 H5 H 0.29141 0.03087 0.17824 C4 C 0.44136 0.20882 0.21335 H6 H 0.31404 0.26618 0.22553 H7 H 0.54468 0.28248 0.19451 H8 H 0.49249 0.16189 0.26109 C5 C 0.57795 0.00709 0.1477 H9 H 0.55379 -0.07773 0.1114 H10 H 0.6197 -0.03952 0.19676 H11 H 0.69499 0.06748 0.12795 #END data_DLval_09 New: Pbcn _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 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 24.1433 _cell_length_b 5.3309 _cell_length_c 9.9932 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1286.18 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05085 -0.36274 0.35325 O2 O -0.07795 0.02739 0.28624 N1 N -0.05461 -0.56296 0.12387 H1 H -0.07016 -0.67908 0.19788 H2 H -0.05779 -0.64887 0.03131 H3 H -0.01342 -0.53828 0.14938 C1 C -0.06881 -0.20079 0.27222 C2 C -0.08463 -0.31286 0.13237 H4 H -0.06956 -0.19817 0.04922 C3 C -0.1476 -0.35603 0.11378 H5 H -0.1527 -0.50246 0.03675 C4 C -0.17469 -0.11314 0.06367 H6 H -0.15844 -0.05821 -0.0344 H7 H -0.16616 0.03895 0.13412 H8 H -0.21956 -0.13655 0.05445 C5 C -0.17636 -0.45093 0.24148 H9 H -0.15698 -0.6199 0.2828 H10 H -0.21965 -0.49636 0.21981 H11 H -0.1755 -0.30721 0.31953 #END data_DLval_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 9.7391 _cell_length_b 7.2130 _cell_length_c 9.5344 _cell_angle_alpha 90 _cell_angle_beta 98.561 _cell_angle_gamma 90 _cell_volume 662.311 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.00629 1.05726 -0.17467 O2 O -0.14337 1.02963 -0.38944 N1 N -0.08926 0.75963 -0.07225 H1 H -0.05918 0.8705 -0.00582 H2 H -0.13223 0.65537 -0.01814 H3 H 0.001 0.71199 -0.10515 C1 C -0.10279 0.99012 -0.26315 C2 C -0.18748 0.8364 -0.19737 H4 H -0.21735 0.72007 -0.26909 C3 C -0.32094 0.90877 -0.14565 H5 H -0.36197 0.79422 -0.0874 C4 C -0.43028 0.95308 -0.27478 H6 H -0.45568 0.82999 -0.34081 H7 H -0.39145 1.05891 -0.34083 H8 H -0.52594 1.00271 -0.24005 C5 C -0.29642 1.07642 -0.04554 H9 H -0.22529 1.04592 0.05211 H10 H -0.39478 1.11975 -0.01328 H11 H -0.25335 1.19365 -0.09717 #END data_DLval_11 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 11.2579 _cell_length_b 5.3462 _cell_length_c 10.1267 _cell_angle_alpha 90 _cell_angle_beta 92.052 _cell_angle_gamma 90 _cell_volume 609.105 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.10774 -0.14513 0.60137 O2 O -0.14738 0.25336 0.53216 N1 N -0.10413 -0.3309 0.36936 H1 H -0.14294 -0.45619 0.43272 H2 H -0.10467 -0.40453 0.27481 H3 H -0.01773 -0.31123 0.40631 C1 C -0.13583 0.02333 0.51894 C2 C -0.1687 -0.08212 0.37813 H4 H -0.13783 0.03749 0.29876 C3 C -0.3039 -0.1256 0.35334 H5 H -0.31412 -0.27158 0.27677 C4 C -0.36158 0.11699 0.30154 H6 H -0.32609 0.1725 0.20657 H7 H -0.34374 0.26836 0.37217 H8 H -0.45783 0.09425 0.28791 C5 C -0.36691 -0.22132 0.47582 H9 H -0.32561 -0.38982 0.51849 H10 H -0.45956 -0.26633 0.44923 H11 H -0.3659 -0.07901 0.55339 #END data_DLval_12 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 25.7760 _cell_length_b 4.8921 _cell_length_c 10.1042 _cell_angle_alpha 90 _cell_angle_beta 106.536 _cell_angle_gamma 90 _cell_volume 1221.43 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.20283 0.41601 0.26679 O2 O 0.17613 0.72483 0.40364 N1 N 0.19525 0.77952 0.07368 H1 H 0.19184 0.58368 0.03337 H2 H 0.18911 0.92046 -0.00568 H3 H 0.23461 0.79624 0.13631 C1 C 0.18154 0.63353 0.29349 C2 C 0.15572 0.80537 0.16002 H4 H 0.15075 1.02267 0.17933 C3 C 0.10019 0.6897 0.07762 H5 H 0.10621 0.46997 0.06402 C4 C 0.07776 0.82278 -0.06518 H6 H 0.10307 0.7861 -0.13422 H7 H 0.07325 1.04438 -0.05619 H8 H 0.03776 0.73945 -0.11727 C5 C 0.05974 0.72227 0.16268 H9 H 0.07552 0.63614 0.26602 H10 H 0.02159 0.62047 0.11053 H11 H 0.0509 0.93879 0.17417 #END data_DLval_13 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 5.3726 _cell_length_b 6.5550 _cell_length_c 9.1975 _cell_angle_alpha 91.003 _cell_angle_beta 99.387 _cell_angle_gamma 95.382 _cell_volume 317.988 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.19124 0.32964 0.43036 O2 O 0.16559 0.00842 0.32577 N1 N -0.28903 0.27623 0.45972 H1 H -0.19141 0.42095 0.47146 H2 H -0.48184 0.28783 0.4497 H3 H -0.23025 0.19985 0.55488 C1 C 0.08055 0.16595 0.36619 C2 C -0.21269 0.17445 0.32683 H4 H -0.32036 0.02387 0.30603 C3 C -0.29496 0.29727 0.1871 H5 H -0.50388 0.27805 0.16473 C4 C -0.2058 0.19604 0.05499 H6 H -0.27076 0.03237 0.04323 H7 H 0.00102 0.21043 0.06765 H8 H -0.28091 0.26894 -0.04688 C5 C -0.20506 0.52718 0.20053 H9 H -0.28829 0.60912 0.28302 H10 H -0.26254 0.59869 0.0953 H11 H 0.00101 0.55156 0.23063 #END