# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_Lleu_01 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 9.4343 _cell_length_b 5.4478 _cell_length_c 14.7686 _cell_angle_alpha 90 _cell_angle_beta 93.378 _cell_angle_gamma 90 _cell_volume 757.731 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.40231 0.07877 -0.58374 O2 O -0.48805 -0.29237 -0.63313 N1 N -0.6445 0.28678 -0.5875 H2 H -0.61476 0.23916 -0.52124 H3 H -0.74276 0.37172 -0.58926 H4 H -0.56518 0.40509 -0.60568 C1 C -0.49371 -0.0679 -0.61828 C2 C -0.63928 0.05777 -0.64619 H1 H -0.72587 -0.05915 -0.62547 C3 C -0.66028 0.13229 -0.74613 H5 H -0.58066 0.27312 -0.75948 H6 H -0.76562 0.21663 -0.7587 C4 C -0.64583 -0.08027 -0.81418 H7 H -0.54702 -0.17808 -0.79542 C5 C -0.76878 -0.26396 -0.81085 H8 H -0.76864 -0.35472 -0.74477 H9 H -0.75947 -0.40755 -0.86205 H10 H -0.87175 -0.17327 -0.82433 C6 C -0.63691 0.02441 -0.91023 H11 H -0.62425 -0.12315 -0.95944 H12 H -0.54666 0.14969 -0.91432 H13 H -0.73361 0.12605 -0.93159 #END data_Lleu_02 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 8.6466 _cell_length_b 6.0105 _cell_length_c 13.9889 _cell_angle_alpha 90 _cell_angle_beta 94.638 _cell_angle_gamma 90 _cell_volume 724.628 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.5667 0.30186 -0.09912 O2 O -0.41471 -0.00866 -0.09914 N1 N -0.80283 0.0427 -0.06635 H2 H -0.74567 0.054 0.00139 H3 H -0.89795 -0.05974 -0.06097 H4 H -0.83404 0.20434 -0.08467 C1 C -0.53811 0.09807 -0.10999 C2 C -0.68964 -0.04 -0.1366 H1 H -0.67006 -0.21566 -0.11928 C3 C -0.76008 -0.00496 -0.23905 H5 H -0.77193 0.17533 -0.24995 H6 H -0.87703 -0.07801 -0.24885 C4 C -0.65918 -0.10328 -0.31503 H7 H -0.53742 -0.06496 -0.29276 C5 C -0.67656 -0.35719 -0.32272 H8 H -0.64523 -0.44062 -0.25429 H9 H -0.60143 -0.4246 -0.37504 H10 H -0.79643 -0.40308 -0.34629 C6 C -0.70083 0.00628 -0.41289 H11 H -0.63007 -0.06173 -0.46742 H12 H -0.68198 0.18637 -0.40974 H13 H -0.82297 -0.0229 -0.43726 #END data_Lleu_03 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 9.5513 _cell_length_b 5.3733 _cell_length_c 15.5857 _cell_angle_alpha 90 _cell_angle_beta 107.576 _cell_angle_gamma 90 _cell_volume 762.548 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.64679 -0.09318 -0.08403 O2 O -0.5933 0.28559 -0.1325 N1 N -0.40675 -0.29534 -0.08696 H2 H -0.39771 -0.24432 -0.02147 H3 H -0.30943 -0.37723 -0.08844 H4 H -0.49351 -0.41979 -0.10372 C1 C -0.57797 0.05785 -0.11842 C2 C -0.45042 -0.06701 -0.14691 H1 H -0.35404 0.05437 -0.12873 C3 C -0.49178 -0.14841 -0.24554 H5 H -0.58388 -0.27987 -0.25741 H6 H -0.39956 -0.24948 -0.25803 C4 C -0.5371 0.06735 -0.31382 H7 H -0.61795 0.181 -0.2945 C5 C -0.40616 0.2344 -0.31269 H8 H -0.36015 0.32526 -0.24738 H9 H -0.44008 0.38165 -0.3633 H10 H -0.31866 0.12734 -0.32785 C6 C -0.60898 -0.03809 -0.40851 H11 H -0.64371 0.11223 -0.4578 H12 H -0.70599 -0.15019 -0.41117 H13 H -0.53219 -0.15644 -0.43009 #END data_Lleu_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 5.3440 _cell_length_b 9.7800 _cell_length_c 15.6974 _cell_angle_alpha 90 _cell_angle_beta 96.563 _cell_angle_gamma 90 _cell_volume 815.038 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.17097 0.11886 -0.91666 O2 O -0.19288 -0.09418 -0.85891 N1 N 0.30588 0.12877 -0.90474 H2 H 0.22774 0.11485 -0.96756 H3 H 0.50029 0.13159 -0.90177 H4 H 0.23385 0.22187 -0.8878 C1 C -0.08602 0.01286 -0.87779 C2 C 0.20529 0.01768 -0.84996 H1 H 0.29004 -0.07764 -0.86921 C3 C 0.28623 0.05002 -0.75523 H5 H 0.2264 0.155 -0.74274 H6 H 0.49313 0.04737 -0.74287 C4 C 0.17824 -0.04679 -0.69085 H7 H -0.02658 -0.04972 -0.70683 C5 C 0.27784 -0.19325 -0.69685 H8 H 0.21269 -0.23872 -0.7591 H9 H 0.20966 -0.25811 -0.64752 H10 H 0.48452 -0.19592 -0.68743 C6 C 0.23946 0.01007 -0.59965 H11 H 0.16016 -0.0555 -0.55297 H12 H 0.16239 0.11305 -0.59386 H13 H 0.44361 0.01556 -0.5812 #END data_Lleu_05 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 6.1109 _cell_length_b 8.6338 _cell_length_c 14.1365 _cell_angle_alpha 90 _cell_angle_beta 94.068 _cell_angle_gamma 90 _cell_volume 743.967 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.53645 0.54629 -0.6047 O2 O -1.23352 0.70148 -0.60005 N1 N -1.28898 0.3026 -0.58237 H2 H -1.28721 0.33769 -0.51231 H3 H -1.19967 0.20087 -0.58373 H4 H -1.45336 0.28874 -0.60368 C1 C -1.33726 0.57851 -0.61296 C2 C -1.20206 0.43325 -0.64144 H1 H -1.0291 0.44694 -0.61726 C3 C -1.23308 0.39144 -0.74649 H5 H -1.41045 0.38415 -0.76468 H6 H -1.16281 0.27676 -0.7597 C4 C -1.13003 0.51284 -0.81062 H7 H -1.14694 0.62693 -0.77776 C5 C -0.88498 0.48082 -0.81931 H8 H -0.79274 0.47783 -0.74998 H9 H -0.81129 0.5708 -0.86142 H10 H -0.86114 0.36931 -0.85434 C6 C -1.25334 0.51582 -0.9091 H11 H -1.18049 0.60046 -0.95526 H12 H -1.42609 0.54664 -0.90456 H13 H -1.24716 0.40231 -0.94374 #END data_Lleu_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 10.1533 _cell_length_b 5.3425 _cell_length_c 14.6714 _cell_angle_alpha 90 _cell_angle_beta 96.670 _cell_angle_gamma 90 _cell_volume 790.449 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.13801 -0.24037 -0.10263 O2 O -0.36287 -0.24489 -0.10249 N1 N -0.13669 0.2466 -0.0894 H2 H -0.13638 0.19381 -0.0215 H3 H -0.13522 0.44023 -0.09128 H4 H -0.05201 0.16662 -0.1098 C1 C -0.2539 -0.15159 -0.11425 C2 C -0.25609 0.12877 -0.14579 H1 H -0.34277 0.2228 -0.12392 C3 C -0.24558 0.16806 -0.24792 H5 H -0.14741 0.10214 -0.26185 H6 H -0.25282 0.36844 -0.26502 C4 C -0.35254 0.02625 -0.31154 H7 H -0.35537 -0.16771 -0.28737 C5 C -0.49082 0.14088 -0.30927 H8 H -0.52339 0.12598 -0.24094 H9 H -0.56429 0.04351 -0.35717 H10 H -0.49191 0.33902 -0.32906 C6 C -0.31468 0.02382 -0.40989 H11 H -0.38835 -0.07892 -0.45587 H12 H -0.21819 -0.06544 -0.41306 H13 H -0.30928 0.21452 -0.437 #END data_Lleu_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 5.4086 _cell_length_b 6.7523 _cell_length_c 21.5333 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 786.407 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.27191 -0.65914 0.21963 O2 O -0.31439 -0.96848 0.17856 N1 N -0.78413 -0.77394 0.23802 H2 H -0.73062 -0.9091 0.25628 H3 H -0.97535 -0.77334 0.23616 H4 H -0.72113 -0.66547 0.26807 C1 C -0.38018 -0.79582 0.19105 C2 C -0.65904 -0.74651 0.17499 H1 H -0.73716 -0.86228 0.14548 C3 C -0.70911 -0.53746 0.15184 H5 H -0.6006 -0.43842 0.18161 H6 H -0.90543 -0.4982 0.15775 C4 C -0.63314 -0.50432 0.08358 H7 H -0.44424 -0.56177 0.07802 C5 C -0.80316 -0.61362 0.03785 H8 H -0.80367 -0.77398 0.04537 H9 H -0.74385 -0.58811 -0.01011 H10 H -0.99429 -0.56075 0.04201 C6 C -0.62781 -0.28173 0.06902 H11 H -0.56972 -0.25534 0.02102 H12 H -0.49951 -0.20304 0.09965 H13 H -0.81155 -0.21538 0.07487 #END data_Lleu_08 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 10.0850 _cell_length_b 5.3396 _cell_length_c 14.7730 _cell_angle_alpha 90 _cell_angle_beta 97.184 _cell_angle_gamma 90 _cell_volume 789.279 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.59652 1.24608 -0.88449 O2 O -0.82464 1.23484 -0.90298 N1 N -0.60303 0.7541 -0.90842 H2 H -0.63251 0.80062 -0.97595 H3 H -0.59774 0.56065 -0.90529 H4 H -0.51132 0.84017 -0.89149 C1 C -0.71021 1.15024 -0.88124 C2 C -0.70005 0.87002 -0.84929 H1 H -0.7954 0.77508 -0.86877 C3 C -0.64768 0.83148 -0.74872 H5 H -0.54331 0.89476 -0.73801 H6 H -0.64965 0.63151 -0.73102 C4 C -0.72724 0.97825 -0.68326 H7 H -0.73491 1.17359 -0.70643 C5 C -0.86918 0.8741 -0.68321 H8 H -0.92834 0.89387 -0.75017 H9 H -0.92198 0.97494 -0.63399 H10 H -0.86674 0.67533 -0.66421 C6 C -0.65103 0.97434 -0.58652 H11 H -0.70476 1.081 -0.53932 H12 H -0.55116 1.05609 -0.58494 H13 H -0.63929 0.78229 -0.5603 #END data_Lleu_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 5.3510 _cell_length_b 6.6399 _cell_length_c 11.1719 _cell_angle_alpha 90 _cell_angle_beta 93.334 _cell_angle_gamma 90 _cell_volume 396.267 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.711 -0.01035 -0.5502 O2 O 0.6781 -0.31122 -0.64834 N1 N 0.2125 -0.11469 -0.51884 H2 H 0.2701 -0.24978 -0.48011 H3 H 0.01901 -0.11195 -0.51972 H4 H 0.29117 -0.00135 -0.46536 C1 C 0.60387 -0.144 -0.61435 C2 C 0.31718 -0.09722 -0.64255 H1 H 0.22861 -0.21885 -0.69555 C3 C 0.2593 0.1114 -0.69339 H5 H 0.37066 0.21808 -0.63756 H6 H 0.06049 0.14963 -0.68619 C4 C 0.32695 0.13348 -0.82526 H7 H 0.50981 0.06138 -0.8343 C5 C 0.13397 0.03045 -0.91216 H8 H 0.11407 -0.13029 -0.89294 H9 H 0.18858 0.04351 -1.00478 H10 H -0.05074 0.10074 -0.90736 C6 C 0.3529 0.35707 -0.85743 H11 H 0.40211 0.37499 -0.95061 H12 H 0.49836 0.43044 -0.79985 H13 H 0.17658 0.43794 -0.84719 #END