# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_Lala_01 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 5.7722 _cell_length_b 6.1089 _cell_length_c 12.2246 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 431.061 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.08783 -0.73675 -0.4185 O2 O -0.24335 -0.46602 -0.31274 N1 N 0.3282 -0.66708 -0.36286 H5 H 0.29542 -0.71359 -0.44279 H6 H 0.2788 -0.80229 -0.31749 H7 H 0.50154 -0.63587 -0.34783 C1 C -0.08473 -0.57012 -0.35753 C2 C 0.16566 -0.47915 -0.33612 H1 H 0.18837 -0.44497 -0.24893 C3 C 0.22369 -0.27982 -0.40545 H2 H 0.39868 -0.21731 -0.39025 H3 H 0.09941 -0.15132 -0.38506 H4 H 0.20537 -0.31657 -0.49276 #END data_Lala_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 5.5768 _cell_length_b 8.4101 _cell_length_c 9.6294 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 451.633 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.6458 0.24592 -0.61517 O2 O -1.77373 0.46099 -0.73934 N1 N -1.20481 0.27641 -0.66693 H5 H -1.25697 0.16243 -0.69396 H6 H -1.2492 0.28392 -0.56277 H7 H -1.02227 0.29091 -0.68162 C1 C -1.62429 0.36389 -0.69504 C2 C -1.36024 0.39424 -0.74545 H1 H -1.30233 0.51224 -0.71102 C3 C -1.32806 0.37541 -0.90137 H2 H -1.14538 0.40212 -0.9361 H3 H -1.45163 0.45802 -0.95162 H4 H -1.37544 0.25497 -0.93519 #END data_Lala_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 4.7869 _cell_length_b 9.1887 _cell_length_c 9.7117 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 427.173 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.99823 0.29562 -0.87928 O2 O -1.15131 0.43352 -0.69895 N1 N -1.35825 0.09646 -0.85813 H5 H -1.16186 0.04941 -0.85566 H6 H -1.35998 0.15185 -0.95092 H7 H -1.5117 0.01716 -0.85549 C1 C -1.14885 0.32624 -0.77677 C2 C -1.37663 0.20823 -0.74337 H1 H -1.5844 0.25718 -0.75231 C3 C -1.33802 0.13674 -0.60348 H2 H -1.50284 0.05811 -0.57917 H3 H -1.34147 0.22319 -0.52639 H4 H -1.13494 0.08211 -0.59647 #END data_Lala_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 10.5094 _cell_length_b 8.7498 _cell_length_c 5.3690 _cell_angle_alpha 90 _cell_angle_beta 93.401 _cell_angle_gamma 90 _cell_volume 492.838 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.61757 0.40468 -0.81263 O2 O -0.7234 0.62853 -0.75519 N1 N -0.64774 0.39804 -1.28192 H5 H -0.68297 0.29642 -1.21532 H6 H -0.55431 0.39978 -1.20918 H7 H -0.65242 0.39769 -1.47502 C1 C -0.68308 0.52025 -0.87773 C2 C -0.71743 0.52977 -1.16621 H1 H -0.67609 0.63396 -1.24039 C3 C -0.8598 0.52144 -1.23396 H2 H -0.88314 0.53343 -1.43458 H3 H -0.90469 0.61474 -1.13657 H4 H -0.90028 0.41397 -1.1697 #END data_Lala_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 5.9461 _cell_length_b 5.8818 _cell_length_c 6.3164 _cell_angle_alpha 90 _cell_angle_beta 95.834 _cell_angle_gamma 90 _cell_volume 219.764 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.50751 -1.10285 -0.347 O2 O -0.72542 -1.26629 -0.11118 N1 N -0.59609 -0.69596 -0.24974 H5 H -0.58189 -0.72041 -0.41011 H6 H -0.43687 -0.73591 -0.17767 H7 H -0.63306 -0.52904 -0.21465 C1 C -0.6539 -1.10792 -0.21587 C2 C -0.76285 -0.86965 -0.17999 H1 H -0.77057 -0.84115 -0.00971 C3 C -0.99348 -0.83832 -0.30437 H2 H -1.06748 -0.67109 -0.27919 H3 H -1.10619 -0.96828 -0.25094 H4 H -0.98368 -0.86327 -0.47511 #END data_Lala_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 9.4863 _cell_length_b 5.1978 _cell_length_c 9.9648 _cell_angle_alpha 90 _cell_angle_beta 92.093 _cell_angle_gamma 90 _cell_volume 491.015 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.60432 0.07347 -0.38023 O2 O -0.53645 -0.31545 -0.29321 N1 N -0.36269 0.27953 -0.36416 H5 H -0.44213 0.3997 -0.33305 H6 H -0.39049 0.24323 -0.46377 H7 H -0.26496 0.3681 -0.35785 C1 C -0.52112 -0.08582 -0.32396 C2 C -0.37154 0.0286 -0.28681 H1 H -0.28994 -0.0965 -0.32614 C3 C -0.34706 0.07501 -0.13709 H2 H -0.24191 0.15207 -0.11178 H3 H -0.35822 -0.10972 -0.08637 H4 H -0.42656 0.20615 -0.09865 #END data_Lala_07 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 9.4682 _cell_length_b 5.2083 _cell_length_c 11.0258 _cell_angle_alpha 90 _cell_angle_beta 112.447 _cell_angle_gamma 90 _cell_volume 502.522 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.05628 -0.93578 -0.38385 O2 O -0.95166 -1.32122 -0.29632 N1 N -0.8087 -0.72581 -0.36757 H5 H -0.87431 -0.60463 -0.33594 H6 H -0.87796 -0.76245 -0.46437 H7 H -0.70872 -0.63788 -0.36288 C1 C -0.94976 -1.09242 -0.32752 C2 C -0.78576 -0.97594 -0.29155 H1 H -0.71929 -1.09994 -0.33008 C3 C -0.70165 -0.92889 -0.14535 H2 H -0.58657 -0.85097 -0.12095 H3 H -0.69202 -1.11322 -0.0956 H4 H -0.76626 -0.79863 -0.10767 #END data_Lala_08 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 5.3159 _cell_length_b 8.9836 _cell_length_c 9.4532 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 451.446 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.70154 -0.11342 -0.37665 O2 O -0.71961 -0.36192 -0.32699 N1 N -0.22525 -0.09486 -0.36805 H5 H -0.29884 -0.00357 -0.31562 H6 H -0.29983 -0.08608 -0.46884 H7 H -0.03087 -0.08976 -0.37193 C1 C -0.61711 -0.23821 -0.33823 C2 C -0.32917 -0.23598 -0.30118 H1 H -0.23519 -0.32825 -0.35522 C3 C -0.27573 -0.2387 -0.1432 H2 H -0.07423 -0.23817 -0.11881 H3 H -0.35775 -0.34069 -0.10043 H4 H -0.36532 -0.14423 -0.08985 #END data_Lala_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 7.6058 _cell_length_b 5.9495 _cell_length_c 10.4196 _cell_angle_alpha 90 _cell_angle_beta 92.075 _cell_angle_gamma 90 _cell_volume 471.185 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.20028 0.11841 -0.90223 O2 O -0.40012 0.28774 -0.7756 N1 N -0.27497 -0.2813 -0.84411 H5 H -0.14115 -0.24929 -0.83887 H6 H -0.30959 -0.25007 -0.93942 H7 H -0.30237 -0.44673 -0.82148 C1 C -0.31701 0.12706 -0.81944 C2 C -0.36543 -0.10828 -0.76214 H1 H -0.50678 -0.13807 -0.77657 C3 C -0.30845 -0.1345 -0.62153 H2 H -0.34629 -0.2969 -0.58135 H3 H -0.37215 -0.00103 -0.56831 H4 H -0.16587 -0.1133 -0.60779 #END data_Lala_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 5.2731 _cell_length_b 8.2227 _cell_length_c 9.7809 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 424.091 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.03841 0.05388 -1.04696 O2 O -0.0554 0.12755 -0.82204 N1 N -0.51797 0.04343 -1.07765 H5 H -0.42218 -0.04286 -1.13481 H6 H -0.4539 0.15301 -1.1166 H7 H -0.71247 0.03689 -1.09075 C1 C -0.14125 0.07565 -0.93196 C2 C -0.43017 0.02969 -0.93003 H1 H -0.53665 0.12171 -0.87319 C3 C -0.48183 -0.1402 -0.87524 H2 H -0.6838 -0.17154 -0.87593 H3 H -0.4144 -0.14483 -0.7697 H4 H -0.37695 -0.23169 -0.93387 #END data_Lala_11 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 5.3193 _cell_length_b 7.0095 _cell_length_c 12.0853 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 450.608 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.03182 0.08024 0.00475 O2 O -0.02582 -0.18001 0.11543 N1 N 0.50393 0.0284 -0.00764 H5 H 0.40035 0.14823 -0.02827 H6 H 0.46773 -0.06789 -0.07058 H7 H 0.69675 0.04762 -0.00488 C1 C 0.09689 -0.0507 0.07082 C2 C 0.38539 -0.04341 0.09863 H1 H 0.45849 -0.18698 0.11318 C3 C 0.44777 0.09133 0.1934 H2 H 0.65026 0.10113 0.20914 H3 H 0.35719 0.03764 0.26836 H4 H 0.37357 0.23421 0.17682 #END data_Lala_12 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 7.6210 _cell_length_b 5.9185 _cell_length_c 11.4274 _cell_angle_alpha 90 _cell_angle_beta 104.634 _cell_angle_gamma 90 _cell_volume 498.711 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.82739 1.11778 -0.59168 O2 O -0.6694 1.28511 -0.7134 N1 N -0.77624 0.71485 -0.64758 H5 H -0.91177 0.74528 -0.65289 H6 H -0.71292 0.74904 -0.55804 H7 H -0.75497 0.54829 -0.66792 C1 C -0.73911 1.12485 -0.67125 C2 C -0.71195 0.88759 -0.72579 H1 H -0.56695 0.85578 -0.71359 C3 C -0.81474 0.86184 -0.85769 H2 H -0.79159 0.69804 -0.89589 H3 H -0.76772 0.99509 -0.90847 H4 H -0.96083 0.88506 -0.86927 #END data_Lala_13 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 5.3866 _cell_length_b 9.2237 _cell_length_c 10.4576 _cell_angle_alpha 90 _cell_angle_beta 93.993 _cell_angle_gamma 90 _cell_volume 518.318 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.18895 0.10064 -0.87926 O2 O -1.24829 -0.11516 -0.779 N1 N -0.72005 0.10021 -0.85314 H5 H -0.78484 0.19688 -0.81782 H6 H -0.79323 0.09907 -0.94731 H7 H -0.52749 0.09917 -0.84843 C1 C -1.12485 -0.01191 -0.81694 C2 C -0.83664 -0.02409 -0.7834 H1 H -0.76705 -0.1234 -0.82574 C3 C -0.76421 -0.01762 -0.64038 H2 H -0.56391 -0.03107 -0.61766 H3 H -0.86222 -0.10547 -0.59533 H4 H -0.82388 0.08471 -0.59891 #END data_Lala_14 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 5.2725 _cell_length_b 5.9870 _cell_length_c 15.1410 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 477.948 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.41142 -0.41643 -0.51052 O2 O -0.39096 -0.59903 -0.6426 N1 N -0.41236 -0.02527 -0.57123 H5 H -0.25746 -0.0524 -0.53064 H6 H -0.56561 -0.05546 -0.53022 H7 H -0.41356 0.1376 -0.59415 C1 C -0.40329 -0.43317 -0.59349 C2 C -0.41028 -0.20226 -0.64302 H1 H -0.59084 -0.18477 -0.67812 C3 C -0.18723 -0.16773 -0.70516 H2 H -0.19904 -0.01099 -0.74227 H3 H -0.18736 -0.30713 -0.75159 H4 H -0.00671 -0.17193 -0.66929 #END data_Lala_15 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 13.0944 _cell_length_b 6.8283 _cell_length_c 5.3972 _cell_angle_alpha 90 _cell_angle_beta 91.033 _cell_angle_gamma 90 _cell_volume 482.499 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.90179 0.64869 -1.17224 O2 O -0.77662 0.42119 -1.22925 N1 N -0.8814 0.66149 -0.70473 H5 H -0.95365 0.67901 -0.78249 H6 H -0.84193 0.78325 -0.76525 H7 H -0.88063 0.66231 -0.51294 C1 C -0.83725 0.52051 -1.10731 C2 C -0.83495 0.48036 -0.82078 H1 H -0.7559 0.47326 -0.75239 C3 C -0.89456 0.2985 -0.74874 H2 H -0.8932 0.27204 -0.54846 H3 H -0.85973 0.17294 -0.8399 H4 H -0.97412 0.30846 -0.81392 #END