# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_Lval_01 dE = 0.0, 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 7.3333 _cell_length_b 8.7970 _cell_length_c 10.1401 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 654.148 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.25019 -0.43985 -1.12626 O2 O -0.00773 -0.28078 -1.15465 N1 N -0.24046 -0.44484 -0.87984 H1 H -0.28875 -0.51221 -0.95587 H2 H -0.22319 -0.50385 -0.79242 H3 H -0.33682 -0.3606 -0.86498 C1 C -0.11329 -0.36219 -1.09041 C2 C -0.0678 -0.38018 -0.94004 H4 H -0.03963 -0.27217 -0.89078 C3 C 0.09708 -0.48648 -0.91844 H5 H 0.19985 -0.43971 -0.98584 C4 C 0.05972 -0.65125 -0.96153 H6 H 0.00182 -0.65613 -1.06078 H7 H -0.0346 -0.70947 -0.89423 H8 H 0.18649 -0.71675 -0.96098 C5 C 0.17135 -0.47905 -0.77707 H9 H 0.20678 -0.36257 -0.74896 H10 H 0.29402 -0.54903 -0.76737 H11 H 0.07258 -0.52216 -0.70465 #END data_Lval_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 5.3909 _cell_length_b 6.4776 _cell_length_c 18.6358 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 650.764 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.56092 -0.57105 -0.02695 O2 O -0.6163 -0.26806 -0.08736 N1 N -0.08339 -0.52384 -0.02119 H1 H -0.15085 -0.67298 -0.01709 H2 H 0.10775 -0.52668 -0.0263 H3 H -0.13027 -0.45039 0.02623 C1 C -0.4953 -0.41643 -0.0636 C2 C -0.2141 -0.42374 -0.08433 H4 H -0.13188 -0.27113 -0.09245 C3 C -0.1593 -0.54796 -0.15367 H5 H 0.04226 -0.5378 -0.16309 C4 C -0.28559 -0.44034 -0.21754 H6 H -0.22696 -0.27907 -0.22211 H7 H -0.48721 -0.44102 -0.21156 H8 H -0.23697 -0.51925 -0.26752 C5 C -0.2339 -0.77657 -0.15 H9 H -0.1271 -0.86378 -0.11003 H10 H -0.19889 -0.85076 -0.20177 H11 H -0.43035 -0.79315 -0.13676 #END data_Lval_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 5.3724 _cell_length_b 10.2241 _cell_length_c 11.7146 _cell_angle_alpha 90 _cell_angle_beta 95.216 _cell_angle_gamma 90 _cell_volume 640.794 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.1674 0.59844 -0.1143 O2 O 1.19436 0.38169 -0.15682 N1 N 0.69804 0.61115 -0.12425 H1 H 0.77299 0.68802 -0.16732 H2 H 0.50515 0.61818 -0.12949 H3 H 0.77355 0.62221 -0.04034 C1 C 1.0844 0.48703 -0.14429 C2 C 0.79261 0.48377 -0.17127 H4 H 0.70961 0.40567 -0.1232 C3 C 0.69848 0.46967 -0.29923 H5 H 0.49321 0.47924 -0.30545 C4 C 0.75488 0.3313 -0.34134 H6 H 0.66741 0.25677 -0.29101 H7 H 0.9559 0.31314 -0.33307 H8 H 0.68146 0.32 -0.43106 C5 C 0.80522 0.57393 -0.37567 H9 H 0.75815 0.67414 -0.35192 H10 H 0.72936 0.56039 -0.46476 H11 H 1.00896 0.56683 -0.37228 #END data_Lval_04 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 5.0371 _cell_length_b 5.1559 _cell_length_c 11.6443 _cell_angle_alpha 90 _cell_angle_beta 91.698 _cell_angle_gamma 90 _cell_volume 302.279 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.72864 -1.2726 -0.42843 O2 O -0.30189 -1.18211 -0.37029 N1 N -0.87463 -0.79321 -0.40819 H1 H -1.03492 -0.91567 -0.39772 H2 H -0.93264 -0.60301 -0.39558 H3 H -0.82055 -0.81714 -0.4926 C1 C -0.54406 -1.13978 -0.38234 C2 C -0.64998 -0.88371 -0.32744 H4 H -0.50118 -0.72905 -0.32169 C3 C -0.75986 -0.92955 -0.20677 H5 H -0.91517 -1.07887 -0.21661 C4 C -0.88534 -0.68437 -0.15604 H6 H -1.05618 -0.61243 -0.20731 H7 H -0.73961 -0.52698 -0.14782 H8 H -0.95788 -0.72476 -0.0702 C5 C -0.53948 -1.03351 -0.12525 H9 H -0.44562 -1.20621 -0.15987 H10 H -0.6216 -1.08078 -0.04185 H11 H -0.38399 -0.88725 -0.11099 #END data_Lval_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 10.1734 _cell_length_b 5.3695 _cell_length_c 11.9272 _cell_angle_alpha 90 _cell_angle_beta 106.551 _cell_angle_gamma 90 _cell_volume 624.541 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.23714 -0.27659 -0.3841 O2 O -1.44313 -0.22811 -0.34669 N1 N -1.22984 -0.74423 -0.37475 H1 H -1.13986 -0.64981 -0.33523 H2 H -1.21732 -0.93426 -0.36137 H3 H -1.24956 -0.70388 -0.46285 C1 C -1.34218 -0.34701 -0.35664 C2 C -1.34183 -0.63301 -0.3289 H4 H -1.43714 -0.72384 -0.37812 C3 C -1.31427 -0.69756 -0.19799 H5 H -1.3008 -0.90125 -0.18986 C4 C -1.4406 -0.63215 -0.15749 H6 H -1.53118 -0.73512 -0.20777 H7 H -1.46359 -0.4337 -0.16967 H8 H -1.42209 -0.68025 -0.0651 C5 C -1.18471 -0.57209 -0.11972 H9 H -1.09139 -0.62302 -0.14301 H10 H -1.16877 -0.62824 -0.02863 H11 H -1.19412 -0.36915 -0.1244 #END data_Lval_06 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 5.8536 _cell_length_b 6.3619 _cell_length_c 18.2896 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 681.105 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.57203 -0.41129 -0.49971 O2 O -0.41246 -0.66246 -0.57258 N1 N -0.98385 -0.50611 -0.52881 H1 H -0.95921 -0.34566 -0.52378 H2 H -1.15161 -0.53763 -0.54293 H3 H -0.94845 -0.56604 -0.47744 C1 C -0.571 -0.55371 -0.54766 C2 C -0.81089 -0.58957 -0.58351 H4 H -0.84985 -0.75605 -0.59188 C3 C -0.84248 -0.47548 -0.65756 H5 H -1.02698 -0.47582 -0.66987 C4 C -0.72027 -0.60018 -0.71789 H6 H -0.79226 -0.75827 -0.72355 H7 H -0.53905 -0.61652 -0.70472 H8 H -0.7376 -0.52003 -0.77054 C5 C -0.76169 -0.24552 -0.65657 H9 H -0.84599 -0.15082 -0.61435 H10 H -0.79942 -0.1714 -0.7092 H11 H -0.57763 -0.23538 -0.64702 #END data_Lval_07 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 6.4957 _cell_length_b 5.8375 _cell_length_c 9.0725 _cell_angle_alpha 90 _cell_angle_beta 94.190 _cell_angle_gamma 90 _cell_volume 343.097 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.6529 0.13907 -0.49661 O2 O -0.89933 0.29462 -0.36026 N1 N -0.75093 -0.27561 -0.44594 H1 H -0.59532 -0.24906 -0.45721 H2 H -0.77663 -0.44408 -0.41683 H3 H -0.82284 -0.24232 -0.5493 C1 C -0.79115 0.13767 -0.406 C2 C -0.81958 -0.10307 -0.33429 H4 H -0.97985 -0.14212 -0.3143 C3 C -0.68911 -0.13627 -0.18586 H5 H -0.67754 -0.32236 -0.16557 C4 C -0.80244 -0.0264 -0.06106 H6 H -0.95182 -0.10881 -0.04919 H7 H -0.83071 0.15491 -0.0851 H8 H -0.71052 -0.04133 0.04447 C5 C -0.46758 -0.04345 -0.18674 H9 H -0.3821 -0.11609 -0.27544 H10 H -0.38156 -0.08551 -0.08199 H11 H -0.467 0.14262 -0.20028 #END data_Lval_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 6.4714 _cell_length_b 5.3866 _cell_length_c 9.5214 _cell_angle_alpha 90 _cell_angle_beta 90.708 _cell_angle_gamma 90 _cell_volume 331.88 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.3263 0.21467 -0.55977 O2 O -0.01365 0.26689 -0.66406 N1 N -0.27978 -0.2652 -0.54619 H1 H -0.43074 -0.202 -0.5439 H2 H -0.27871 -0.45664 -0.55547 H3 H -0.21301 -0.21551 -0.45094 C1 C -0.16671 0.14747 -0.62465 C2 C -0.17355 -0.13341 -0.66626 H4 H -0.02033 -0.21609 -0.6779 C3 C -0.29131 -0.18607 -0.80595 H5 H -0.277 -0.38674 -0.82646 C4 C -0.18002 -0.05303 -0.92637 H6 H -0.01689 -0.10595 -0.93038 H7 H -0.18606 0.14838 -0.91344 H8 H -0.25266 -0.10195 -1.027 C5 C -0.5214 -0.1163 -0.80461 H9 H -0.61087 -0.22883 -0.73085 H10 H -0.59037 -0.14773 -0.9086 H11 H -0.5417 0.07862 -0.77616 #END data_Lval_09 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 10.5284 _cell_length_b 5.3268 _cell_length_c 11.2536 _cell_angle_alpha 90 _cell_angle_beta 91.779 _cell_angle_gamma 90 _cell_volume 630.828 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.86143 0.24572 -0.1342 O2 O -0.64484 0.26109 -0.13189 N1 N -0.87362 -0.23158 -0.12093 H1 H -0.94639 -0.13824 -0.16635 H2 H -0.88384 -0.42381 -0.13061 H3 H -0.88248 -0.18328 -0.03249 C1 C -0.75054 0.15741 -0.14012 C2 C -0.74964 -0.13105 -0.16723 H4 H -0.67285 -0.23168 -0.11999 C3 C -0.74068 -0.19549 -0.30088 H5 H -0.74855 -0.40134 -0.30875 C4 C -0.60838 -0.12259 -0.34358 H6 H -0.53318 -0.21939 -0.29217 H7 H -0.59243 0.07897 -0.33339 H8 H -0.59958 -0.17378 -0.43714 C5 C -0.84573 -0.07506 -0.37974 H9 H -0.94127 -0.13951 -0.35812 H10 H -0.83212 -0.12474 -0.47283 H11 H -0.8445 0.12946 -0.37179 #END data_Lval_10 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 10.0602 _cell_length_b 5.3345 _cell_length_c 12.4859 _cell_angle_alpha 90 _cell_angle_beta 109.134 _cell_angle_gamma 90 _cell_volume 633.052 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.44363 -0.90674 -0.10416 O2 O -0.5265 -1.29999 -0.15938 N1 N -0.67396 -0.71306 -0.11197 H1 H -0.6125 -0.60945 -0.14792 H2 H -0.76839 -0.62328 -0.12166 H3 H -0.6142 -0.72325 -0.02703 C1 C -0.53645 -1.07379 -0.13904 C2 C -0.69048 -0.97417 -0.16341 H4 H -0.74794 -1.08332 -0.11862 C3 C -0.77856 -0.96031 -0.29061 H5 H -0.86575 -0.82812 -0.29903 C4 C -0.84161 -1.21903 -0.3316 H6 H -0.91304 -1.27942 -0.28661 H7 H -0.75728 -1.35737 -0.31597 H8 H -0.9011 -1.21434 -0.42233 C5 C -0.694 -0.86145 -0.36441 H9 H -0.64588 -0.67807 -0.33653 H10 H -0.76295 -0.84057 -0.45225 H11 H -0.60968 -0.99207 -0.36307 #END