# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_DLileu_01 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 5.3401 _cell_length_b 26.7954 _cell_length_c 5.2330 _cell_angle_alpha 90 _cell_angle_beta 107.529 _cell_angle_gamma 90 _cell_volume 714.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.71109 -0.04245 -0.67386 O2 O 0.60339 -0.05912 -1.12114 N1 N 0.24691 -0.04039 -0.64986 H3 H 0.29776 -0.00307 -0.6468 H4 H 0.06259 -0.04391 -0.62512 H5 H 0.38898 -0.05605 -0.48968 C1 C 0.55993 -0.05372 -0.90218 C2 C 0.27064 -0.06498 -0.90384 H2 H 0.12706 -0.04646 -1.07103 C3 C 0.21161 -0.12139 -0.89643 H6 H 0.04655 -0.12554 -0.81197 C4 C 0.11694 -0.14108 -1.18734 H1 H 0.27483 -0.1351 -1.27776 H7 H -0.04826 -0.11782 -1.3015 C5 C 0.02956 -0.19577 -1.21399 H8 H -0.12415 -0.20252 -1.11852 H9 H -0.05032 -0.20608 -1.42542 H10 H 0.19212 -0.22127 -1.12352 C6 C 0.44663 -0.15144 -0.7224 H11 H 0.38813 -0.18982 -0.69852 H12 H 0.60467 -0.15227 -0.81527 H13 H 0.52858 -0.13571 -0.52132 #END data_DLileu_02 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 5.2073 _cell_length_b 5.3478 _cell_length_c 13.5816 _cell_angle_alpha 98.050 _cell_angle_beta 96.597 _cell_angle_gamma 107.377 _cell_volume 352.448 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.28228 -0.66918 -0.41616 O2 O -0.81837 -0.54482 -0.37861 N1 N -1.3064 -0.2065 -0.42047 H3 H -1.3375 -0.29663 -0.49536 H4 H -1.32551 -0.01815 -0.41542 H5 H -1.45873 -0.32927 -0.39005 C1 C -1.04346 -0.50723 -0.39111 C2 C -1.03347 -0.20822 -0.36674 H2 H -0.87643 -0.07884 -0.40049 C3 C -1.00619 -0.10237 -0.25272 H6 H -1.09279 0.06297 -0.24528 C4 C -0.69997 0.01681 -0.20695 H1 H -0.61156 -0.1456 -0.21063 H7 H -0.59719 0.14942 -0.25533 C5 C -0.64178 0.17548 -0.09931 H8 H -0.73143 0.33719 -0.09509 H9 H -0.42174 0.26539 -0.0736 H10 H -0.72263 0.05047 -0.0455 C6 C -1.1582 -0.31469 -0.1958 H11 H -1.37218 -0.41273 -0.23038 H12 H -1.15519 -0.22474 -0.1181 H13 H -1.0617 -0.47013 -0.19435 #END data_DLileu_03 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 5.2226 _cell_length_b 26.9075 _cell_length_c 6.2671 _cell_angle_alpha 90 _cell_angle_beta 125.528 _cell_angle_gamma 90 _cell_volume 716.739 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.61382 -0.04231 0.78905 O2 O 1.27338 -0.05857 0.89653 N1 N 2.10332 -0.04007 1.25332 H3 H 2.05313 -0.00302 1.20051 H4 H 2.31223 -0.04315 1.4383 H5 H 2.12483 -0.05576 1.11366 C1 C 1.53653 -0.05344 0.93986 C2 C 1.82505 -0.06492 1.22835 H2 H 1.80132 -0.04685 1.37226 C3 C 1.89299 -0.12114 1.28539 H6 H 2.14349 -0.12524 1.44992 C4 C 1.69713 -0.14125 1.37944 H1 H 1.44785 -0.1352 1.22232 H7 H 1.74891 -0.11846 1.54559 C5 C 1.75806 -0.19587 1.46387 H8 H 2.00809 -0.20271 1.61676 H9 H 1.62673 -0.2065 1.54341 H10 H 1.68505 -0.22091 1.30021 C6 C 1.83157 -0.15065 1.04974 H11 H 1.94952 -0.13456 0.96774 H12 H 1.91559 -0.18883 1.10712 H13 H 1.57972 -0.15161 0.89228 #END data_DLileu_04 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 8.6005 _cell_length_b 6.2231 _cell_length_c 26.6093 _cell_angle_alpha 90 _cell_angle_beta 91.361 _cell_angle_gamma 90 _cell_volume 1423.78 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.44314 -0.23174 -0.04383 O2 O 0.60595 -0.51275 -0.05861 N1 N 0.19996 -0.45876 -0.03862 H3 H 0.23087 -0.43664 -0.00115 H4 H 0.09525 -0.54036 -0.04144 H5 H 0.18866 -0.30537 -0.0533 C1 C 0.47762 -0.4233 -0.05421 C2 C 0.33168 -0.56809 -0.06615 H2 H 0.34394 -0.72846 -0.0498 C3 C 0.2886 -0.57873 -0.12286 H6 H 0.16467 -0.62426 -0.1262 C4 C 0.38296 -0.76186 -0.14687 H1 H 0.50647 -0.71877 -0.1446 H7 H 0.37071 -0.90661 -0.1237 C5 C 0.3329 -0.81671 -0.20098 H8 H 0.20893 -0.85753 -0.20362 H9 H 0.39821 -0.95528 -0.21449 H10 H 0.35329 -0.68384 -0.22694 C6 C 0.3113 -0.3645 -0.15048 H11 H 0.252 -0.23 -0.13259 H12 H 0.26542 -0.37591 -0.18905 H13 H 0.43468 -0.32303 -0.15169 #END data_DLileu_05 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 5.2434 _cell_length_b 26.8769 _cell_length_c 5.3509 _cell_angle_alpha 90 _cell_angle_beta 108.595 _cell_angle_gamma 90 _cell_volume 714.717 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.679 0.04201 -0.28835 O2 O -1.12693 0.05963 -0.40158 N1 N -0.66576 0.03796 -0.75606 H3 H -0.67319 0.00097 -0.70513 H4 H -0.64545 0.0405 -0.9418 H5 H -0.4973 0.05219 -0.61497 C1 C -0.90804 0.05381 -0.44209 C2 C -0.90958 0.06573 -0.73001 H2 H -1.08531 0.04995 -0.87862 C3 C -0.87762 0.12179 -0.77776 H6 H -0.79823 0.12483 -0.94509 C4 C -1.15854 0.14658 -0.86567 H1 H -1.23175 0.14844 -0.69566 H7 H -1.29942 0.12219 -1.00944 C5 C -1.16557 0.19793 -0.99193 H8 H -1.09557 0.19603 -1.16415 H9 H -1.37092 0.21265 -1.05826 H10 H -1.03983 0.22507 -0.85454 C6 C -0.68375 0.14873 -0.53895 H11 H -0.48471 0.13132 -0.46852 H12 H -0.65442 0.18721 -0.59028 H13 H -0.76439 0.14905 -0.3741 #END data_DLileu_06 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 8.5635 _cell_length_b 6.2619 _cell_length_c 26.8155 _cell_angle_alpha 90 _cell_angle_beta 93.920 _cell_angle_gamma 90 _cell_volume 1434.58 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.29658 -1.51883 0.04398 O2 O -0.12802 -1.23989 0.05785 N1 N -0.54226 -1.29381 0.03902 H3 H -0.52295 -1.32115 0.00187 H4 H -0.64625 -1.21153 0.04152 H5 H -0.54945 -1.44422 0.0547 C1 C -0.25841 -1.32812 0.05373 C2 C -0.40107 -1.18242 0.06513 H2 H -0.39399 -1.02527 0.04769 C3 C -0.42606 -1.1643 0.12156 H6 H -0.54983 -1.12115 0.12511 C4 C -0.32562 -0.97728 0.14353 H1 H -0.20214 -1.01643 0.14 H7 H -0.34984 -0.83583 0.12006 C5 C -0.35489 -0.92016 0.19764 H8 H -0.47868 -0.88387 0.20168 H9 H -0.28688 -0.77907 0.20966 H10 H -0.32118 -1.04933 0.22367 C6 C -0.39135 -1.37288 0.15044 H11 H -0.42574 -1.35822 0.1888 H12 H -0.26641 -1.41021 0.15162 H13 H -0.454 -1.51036 0.13364 #END data_DLileu_07 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 5.3414 _cell_length_b 6.5113 _cell_length_c 10.5295 _cell_angle_alpha 89.459 _cell_angle_beta 85.962 _cell_angle_gamma 85.382 _cell_volume 364.113 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.69281 -0.31862 -0.45044 O2 O 0.69343 -0.01795 -0.34118 N1 N 0.21603 -0.27915 -0.46894 H3 H 0.26472 -0.19993 -0.55153 H4 H 0.02445 -0.2956 -0.46341 H5 H 0.31657 -0.42174 -0.47583 C1 C 0.59631 -0.16622 -0.38572 C2 C 0.30526 -0.17487 -0.35355 H2 H 0.20828 -0.02061 -0.34794 C3 C 0.24268 -0.30178 -0.23232 H6 H 0.03542 -0.29802 -0.21965 C4 C 0.3317 -0.19217 -0.11585 H1 H 0.53619 -0.22221 -0.11409 H7 H 0.29885 -0.02511 -0.12858 C5 C 0.20026 -0.25406 0.01114 H8 H -0.00383 -0.21726 0.01248 H9 H 0.2693 -0.17149 0.08999 H10 H 0.23309 -0.41905 0.031 C6 C 0.34685 -0.52875 -0.24014 H11 H 0.25738 -0.61582 -0.31076 H12 H 0.30969 -0.60554 -0.14878 H13 H 0.54962 -0.54183 -0.26474 #END data_DLileu_08 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 5.3411 _cell_length_b 6.5558 _cell_length_c 10.8914 _cell_angle_alpha 93.186 _cell_angle_beta 90.141 _cell_angle_gamma 95.088 _cell_volume 379.264 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.11158 0.73067 0.42347 O2 O -0.11993 1.03184 0.32893 N1 N 0.37171 0.77964 0.44671 H3 H 0.33673 0.86754 0.52567 H4 H 0.56247 0.7635 0.4416 H5 H 0.27233 0.63814 0.45452 C1 C -0.02064 0.88211 0.36612 C2 C 0.26477 0.86956 0.33409 H2 H 0.36207 1.02207 0.32659 C3 C 0.30556 0.72926 0.21834 H6 H 0.50972 0.74195 0.20104 C4 C 0.17863 0.81505 0.10676 H1 H -0.02419 0.77201 0.10975 H7 H 0.19945 0.98304 0.11602 C5 C 0.28499 0.74419 -0.01733 H8 H 0.48597 0.79313 -0.02368 H9 H 0.18915 0.80943 -0.09288 H10 H 0.2621 0.57714 -0.03314 C6 C 0.22107 0.50141 0.2322 H11 H 0.33615 0.43089 0.2989 H12 H 0.24051 0.41456 0.14464 H13 H 0.02516 0.48144 0.2612 #END data_DLileu_09 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 5.2550 _cell_length_b 26.4490 _cell_length_c 6.2268 _cell_angle_alpha 90 _cell_angle_beta 125.323 _cell_angle_gamma 90 _cell_volume 706.133 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.11684 -0.21104 -0.46407 O2 O -0.21543 -0.18683 -0.35958 N1 N 0.605 -0.20908 -0.0041 H3 H 0.56587 -0.24767 -0.029 H4 H 0.81875 -0.202 0.17134 H5 H 0.60232 -0.19757 -0.16426 C1 C 0.0437 -0.19536 -0.31521 C2 C 0.33253 -0.18264 -0.02831 H2 H 0.31033 -0.19953 0.1203 C3 C 0.39888 -0.12526 0.01859 H6 H 0.64789 -0.1208 0.18126 C4 C 0.20963 -0.10257 0.11432 H1 H -0.03802 -0.10321 -0.04959 H7 H 0.23349 -0.12765 0.26554 C5 C 0.31312 -0.04941 0.23139 H8 H 0.56087 -0.04875 0.3959 H9 H 0.18022 -0.03647 0.3062 H10 H 0.27776 -0.02162 0.08616 C6 C 0.33514 -0.09702 -0.22379 H11 H 0.40834 -0.05755 -0.17496 H12 H 0.08619 -0.0979 -0.38305 H13 H 0.45995 -0.11339 -0.29976 #END data_DLileu_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 11.9719 _cell_length_b 6.1024 _cell_length_c 10.9983 _cell_angle_alpha 90 _cell_angle_beta 111.813 _cell_angle_gamma 90 _cell_volume 745.977 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.01032 0.28272 -0.09031 O2 O -0.14296 0.01264 -0.19484 N1 N -0.06662 0.30233 0.10827 H3 H 0.00916 0.20909 0.15665 H4 H -0.09958 0.36343 0.17616 H5 H -0.03819 0.42566 0.0619 C1 C -0.09631 0.15059 -0.10776 C2 C -0.15597 0.17189 -0.00269 H2 H -0.16394 0.01027 0.03618 C3 C -0.27993 0.28438 -0.06186 H6 H -0.32057 0.20165 -0.15688 C4 C -0.27055 0.53058 -0.08869 H1 H -0.24113 0.62252 0.00406 H7 H -0.20068 0.55307 -0.12976 C5 C -0.38826 0.63054 -0.18318 H8 H -0.41929 0.54486 -0.27742 H9 H -0.37559 0.80317 -0.20174 H10 H -0.46025 0.62232 -0.14455 C6 C -0.35976 0.23584 0.01675 H11 H -0.45049 0.30154 -0.03218 H12 H -0.32362 0.30887 0.1151 H13 H -0.36798 0.05912 0.02825 #END data_DLileu_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 6.5863 _cell_length_b 5.3342 _cell_length_c 21.0864 _cell_angle_alpha 90 _cell_angle_beta 91.700 _cell_angle_gamma 90 _cell_volume 740.495 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.67808 -0.20876 0.02828 O2 O 0.9916 -0.24462 0.07628 N1 N 0.71785 0.27052 0.01591 H3 H 0.79142 0.22478 -0.02521 H4 H 0.70245 0.46334 0.01838 H5 H 0.57632 0.18636 0.01272 C1 C 0.83651 -0.13135 0.05728 C2 C 0.82656 0.15599 0.07363 H2 H 0.97813 0.23919 0.07671 C3 C 0.706 0.21229 0.13385 H6 H 0.71338 0.41697 0.14136 C4 C 0.8173 0.08905 0.19139 H1 H 0.80377 -0.11509 0.18738 H7 H 0.98012 0.1293 0.18871 C5 C 0.74274 0.17661 0.25586 H8 H 0.75378 0.38083 0.26084 H9 H 0.83483 0.09266 0.29435 H10 H 0.58477 0.1234 0.26335 C6 C 0.48057 0.13832 0.12853 H11 H 0.39617 0.2469 0.09225 H12 H 0.40657 0.1762 0.17323 H13 H 0.46314 -0.06023 0.11691 #END data_DLileu_12 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 11.3500 _cell_length_b 7.1175 _cell_length_c 9.8098 _cell_angle_alpha 90 _cell_angle_beta 101.078 _cell_angle_gamma 90 _cell_volume 777.705 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.51161 1.03301 -0.3307 O2 O -0.38608 1.02641 -0.11912 N1 N -0.41988 0.75489 -0.43126 H3 H -0.49723 0.69602 -0.40854 H4 H -0.37806 0.6583 -0.48495 H5 H -0.44911 0.87062 -0.49234 C1 C -0.42252 0.97856 -0.24176 C2 C -0.34189 0.82981 -0.29882 H2 H -0.3223 0.7108 -0.22755 C3 C -0.22522 0.91785 -0.32799 H6 H -0.18486 0.97803 -0.22668 C4 C -0.24777 1.08029 -0.43461 H1 H -0.26471 1.02238 -0.54064 H7 H -0.32923 1.15621 -0.42299 C5 C -0.14361 1.22062 -0.41942 H8 H -0.12812 1.28655 -0.31667 H9 H -0.16337 1.33231 -0.49713 H10 H -0.05966 1.15364 -0.43264 C6 C -0.1384 0.77013 -0.36664 H11 H -0.0529 0.83406 -0.37685 H12 H -0.1743 0.70227 -0.46662 H13 H -0.11901 0.66 -0.28755 #END data_DLileu_13 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 10.7933 _cell_length_b 6.4806 _cell_length_c 10.6408 _cell_angle_alpha 90 _cell_angle_beta 95.714 _cell_angle_gamma 90 _cell_volume 740.594 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05083 0.30303 0.09731 O2 O -0.15021 -0.0079 0.09194 N1 N -0.03692 0.30229 -0.14305 H3 H 0.04543 0.22656 -0.1141 H4 H -0.04293 0.32478 -0.23976 H5 H -0.0325 0.44322 -0.09706 C1 C -0.11161 0.15356 0.04617 C2 C -0.14762 0.18632 -0.09926 H2 H -0.15367 0.03955 -0.15007 C3 C -0.26732 0.31544 -0.12929 H6 H -0.28178 0.33126 -0.23304 C4 C -0.37908 0.19146 -0.08868 H1 H -0.37357 0.18798 0.01465 H7 H -0.36977 0.03034 -0.11787 C5 C -0.50625 0.27288 -0.14387 H8 H -0.51382 0.2753 -0.24739 H9 H -0.58091 0.17418 -0.1155 H10 H -0.52435 0.42938 -0.11159 C6 C -0.26013 0.53362 -0.07232 H11 H -0.34909 0.61304 -0.09339 H12 H -0.23727 0.52834 0.02995 H13 H -0.19029 0.63068 -0.11195 #END data_DLileu_14 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 13.9575 _cell_length_b 5.3991 _cell_length_c 10.0247 _cell_angle_alpha 90 _cell_angle_beta 101.010 _cell_angle_gamma 90 _cell_volume 741.536 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.09363 0.36742 0.41681 O2 O 0.11768 0.76407 0.49396 N1 N 0.08928 0.17991 0.64729 H3 H 0.01638 0.19662 0.60237 H4 H 0.0956 0.09374 0.74079 H5 H 0.11955 0.07066 0.58127 C1 C 0.11265 0.53517 0.50538 C2 C 0.13896 0.43219 0.6545 H2 H 0.10609 0.54358 0.72499 C3 C 0.24981 0.39808 0.70635 H6 H 0.25951 0.26376 0.79091 C4 C 0.29197 0.64861 0.76525 H1 H 0.27169 0.7898 0.68635 H7 H 0.25503 0.70003 0.84863 C5 C 0.40248 0.65107 0.8174 H8 H 0.42522 0.50458 0.89262 H9 H 0.42517 0.82832 0.86642 H10 H 0.44321 0.62636 0.73534 C6 C 0.30326 0.29885 0.59677 H11 H 0.26911 0.13216 0.54659 H12 H 0.37863 0.25141 0.64175 H13 H 0.30413 0.43742 0.51745 #END data_DLileu_15 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 11.4132 _cell_length_b 6.9904 _cell_length_c 9.8958 _cell_angle_alpha 90 _cell_angle_beta 103.385 _cell_angle_gamma 90 _cell_volume 768.069 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.00486 -0.04854 -0.32673 O2 O -0.11614 -0.02744 -0.17327 N1 N -0.0808 0.24356 -0.46678 H3 H -0.00119 0.29247 -0.40349 H4 H -0.11922 0.35108 -0.53459 H5 H -0.05574 0.12933 -0.52039 C1 C -0.08134 0.01454 -0.27964 C2 C -0.16169 0.16481 -0.37705 H2 H -0.18415 0.28565 -0.31757 C3 C -0.2766 0.07419 -0.46767 H6 H -0.32613 0.02686 -0.39078 C4 C -0.25122 -0.10432 -0.54828 H1 H -0.19867 -0.06369 -0.6242 H7 H -0.19446 -0.20334 -0.47599 C5 C -0.36513 -0.20853 -0.6262 H8 H -0.42247 -0.24729 -0.55563 H9 H -0.3413 -0.34078 -0.67262 H10 H -0.41904 -0.12194 -0.71006 C6 C -0.35403 0.22331 -0.56289 H11 H -0.44342 0.16682 -0.61002 H12 H -0.31377 0.26641 -0.6489 H13 H -0.36677 0.3522 -0.50494 #END data_DLileu_16 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 23.1492 _cell_length_b 7.0163 _cell_length_c 9.7444 _cell_angle_alpha 90 _cell_angle_beta 100.316 _cell_angle_gamma 90 _cell_volume 1557.12 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.25304 0.28873 0.32714 O2 O 0.18927 0.28391 0.11949 N1 N 0.21105 0.00241 0.43118 H3 H 0.24981 -0.04736 0.40536 H4 H 0.19253 -0.10261 0.48405 H5 H 0.22352 0.11873 0.49495 C1 C 0.20899 0.23281 0.24099 C2 C 0.17153 0.07668 0.30038 H2 H 0.16292 -0.04413 0.22871 C3 C 0.11369 0.15804 0.33331 H6 H 0.09142 0.21147 0.23159 C4 C 0.12349 0.32863 0.43495 H1 H 0.14693 0.28101 0.53768 H7 H 0.15225 0.43219 0.39684 C5 C 0.06675 0.42808 0.45606 H8 H 0.04089 0.47363 0.35607 H9 H 0.07685 0.55525 0.52093 H10 H 0.03897 0.33597 0.5074 C6 C 0.07522 0.00181 0.38173 H11 H 0.07036 -0.12032 0.31058 H12 H 0.03116 0.05474 0.38578 H13 H 0.09351 -0.05031 0.4869 #END data_DLileu_17 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 12.6364 _cell_length_b 5.3178 _cell_length_c 13.0038 _cell_angle_alpha 90 _cell_angle_beta 120.299 _cell_angle_gamma 90 _cell_volume 754.466 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.05105 -0.28603 0.11673 O2 O 0.15599 -0.25444 0.31931 N1 N 0.02417 -0.76335 0.12078 H3 H -0.05462 -0.70879 0.12046 H4 H 0.02513 -0.95722 0.1143 H5 H 0.02004 -0.6803 0.04686 C1 C 0.11131 -0.36648 0.22236 C2 C 0.13748 -0.65688 0.22916 H2 H 0.14183 -0.74238 0.3076 C3 C 0.25229 -0.72167 0.22119 H6 H 0.25748 -0.92881 0.21996 C4 C 0.36754 -0.63055 0.33631 H1 H 0.37766 -0.42748 0.32988 H7 H 0.35291 -0.65535 0.41193 C5 C 0.48512 -0.7685 0.36298 H8 H 0.47808 -0.97053 0.37523 H9 H 0.56368 -0.69633 0.44472 H10 H 0.50615 -0.74597 0.29145 C6 C 0.2496 -0.62008 0.10924 H11 H 0.17802 -0.70799 0.02698 H12 H 0.33654 -0.66109 0.11356 H13 H 0.23416 -0.41722 0.10067 #END data_DLileu_18 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 26.2824 _cell_length_b 6.0645 _cell_length_c 9.6793 _cell_angle_alpha 90 _cell_angle_beta 103.555 _cell_angle_gamma 90 _cell_volume 1499.81 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.24172 -0.43333 -0.38255 O2 O 0.16554 -0.62587 -0.44821 N1 N 0.20253 -0.05479 -0.39576 H3 H 0.22588 -0.0521 -0.29354 H4 H 0.18702 0.10055 -0.42253 H5 H 0.22805 -0.10173 -0.45718 C1 C 0.19272 -0.45728 -0.41653 C2 C 0.16166 -0.23686 -0.40841 H2 H 0.15004 -0.23451 -0.30713 C3 C 0.11381 -0.19074 -0.53185 H6 H 0.10619 -0.01158 -0.53366 C4 C 0.06449 -0.30676 -0.5062 H1 H 0.03349 -0.2888 -0.60353 H7 H 0.07334 -0.48294 -0.49281 C5 C 0.04425 -0.21949 -0.38047 H8 H 0.0719 -0.24721 -0.27817 H9 H 0.00781 -0.30276 -0.37508 H10 H 0.03604 -0.04209 -0.39029 C6 C 0.12309 -0.25983 -0.67681 H11 H 0.15799 -0.18164 -0.69898 H12 H 0.08973 -0.21201 -0.76232 H13 H 0.12824 -0.43824 -0.67979 #END data_DLileu_19 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 22.5091 _cell_length_b 7.1540 _cell_length_c 9.8344 _cell_angle_alpha 90 _cell_angle_beta 105.003 _cell_angle_gamma 90 _cell_volume 1529.65 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.25909 0.27759 0.68 O2 O 0.19516 0.27355 0.82605 N1 N 0.20829 0.00895 0.52637 H3 H 0.24926 -0.04109 0.58995 H4 H 0.18705 -0.09437 0.45701 H5 H 0.22124 0.11957 0.47256 C1 C 0.21295 0.22714 0.72135 C2 C 0.1693 0.08753 0.61892 H2 H 0.15728 -0.03119 0.67666 C3 C 0.11113 0.18335 0.52838 H6 H 0.08837 0.23294 0.60783 C4 C 0.12505 0.35618 0.44672 H1 H 0.12934 0.31256 0.34241 H7 H 0.1695 0.41631 0.50194 C5 C 0.07579 0.50873 0.42888 H8 H 0.07345 0.56264 0.53155 H9 H 0.08622 0.62616 0.36756 H10 H 0.03003 0.45658 0.37452 C6 C 0.06761 0.0464 0.43005 H11 H 0.02506 0.1167 0.37466 H12 H 0.08793 -0.0103 0.34852 H13 H 0.05503 -0.07134 0.48816 #END data_DLileu_20 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 27.7335 _cell_length_b 5.4652 _cell_length_c 10.0056 _cell_angle_alpha 90 _cell_angle_beta 98.726 _cell_angle_gamma 90 _cell_volume 1498.99 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.20445 -0.3722 -0.62569 O2 O 0.18979 0.01573 -0.55816 N1 N 0.20504 -0.5681 -0.39599 H3 H 0.24042 -0.5535 -0.41638 H4 H 0.20472 -0.64888 -0.30257 H5 H 0.18769 -0.68024 -0.47177 C1 C 0.1937 -0.21024 -0.54552 C2 C 0.18079 -0.31701 -0.40961 H2 H 0.19777 -0.21067 -0.32242 C3 C 0.12548 -0.34825 -0.40862 H6 H 0.12114 -0.47524 -0.32544 C4 C 0.10381 -0.09977 -0.37413 H1 H 0.1081 0.02998 -0.45492 H7 H 0.12606 -0.02787 -0.2824 C5 C 0.05056 -0.11209 -0.35068 H8 H 0.04579 -0.2445 -0.27137 H9 H 0.03853 0.0665 -0.3188 H10 H 0.02591 -0.16427 -0.44219 C6 C 0.09848 -0.45584 -0.54113 H11 H 0.11462 -0.62703 -0.57036 H12 H 0.06059 -0.49636 -0.5312 H13 H 0.0987 -0.3272 -0.62473 #END data_DLileu_21 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 5.4958 _cell_length_b 9.9653 _cell_length_c 27.1957 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1489.43 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.88299 -0.10906 -0.04694 O2 O -1.2708 -0.03539 -0.05954 N1 N -0.68968 0.12094 -0.04662 H3 H -0.70131 0.09554 -0.00979 H4 H -0.6007 0.21187 -0.05046 H5 H -0.58949 0.04441 -0.06249 C1 C -1.04584 -0.02401 -0.05673 C2 C -0.9419 0.11848 -0.06979 H2 H -1.04577 0.19849 -0.05202 C3 C -0.91864 0.14297 -0.12569 H6 H -0.79359 0.22863 -0.1307 C4 C -1.16879 0.18658 -0.14617 H1 H -1.29356 0.10113 -0.14387 H7 H -1.2444 0.26372 -0.12173 C5 C -1.16004 0.24327 -0.19849 H8 H -1.03529 0.3289 -0.20096 H9 H -1.3404 0.27814 -0.2098 H10 H -1.10113 0.16842 -0.22543 C6 C -0.81516 0.02195 -0.1538 H11 H -0.6392 -0.01187 -0.13944 H12 H -0.78674 0.04784 -0.19244 H13 H -0.93981 -0.0634 -0.15199 #END data_DLileu_22 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 6.1854 _cell_length_b 10.8706 _cell_length_c 22.7165 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1527.43 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.21473 0.09349 -0.00782 O2 O 0.50453 0.1314 -0.06721 N1 N 0.18889 -0.13289 -0.03241 H3 H 0.27859 -0.14708 0.00545 H4 H 0.13199 -0.21679 -0.04738 H5 H 0.06358 -0.07507 -0.02033 C1 C 0.35335 0.06917 -0.04704 C2 C 0.31921 -0.05981 -0.07694 H2 H 0.47353 -0.10717 -0.08283 C3 C 0.19814 -0.04667 -0.13604 H6 H 0.29307 0.02392 -0.15907 C4 C -0.03447 0.00255 -0.12892 H1 H -0.13729 -0.06903 -0.10906 H7 H -0.03272 0.0797 -0.09793 C5 C -0.13892 0.04401 -0.18681 H8 H -0.0412 0.11506 -0.20829 H9 H -0.29935 0.08289 -0.17866 H10 H -0.15862 -0.03204 -0.21791 C6 C 0.20946 -0.16551 -0.17268 H11 H 0.14352 -0.15179 -0.21684 H12 H 0.1165 -0.24071 -0.15254 H13 H 0.37671 -0.19678 -0.17763 #END data_DLileu_23 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 12.3477 _cell_length_b 5.3261 _cell_length_c 12.8752 _cell_angle_alpha 90 _cell_angle_beta 120.322 _cell_angle_gamma 90 _cell_volume 730.906 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.44419 -0.14332 0.31459 O2 O 0.34379 -0.18075 0.42167 N1 N 0.4687 0.33819 0.3487 H3 H 0.5498 0.271 0.42234 H4 H 0.46892 0.53244 0.35111 H5 H 0.47128 0.2788 0.27344 C1 C 0.38455 -0.06657 0.3642 C2 C 0.35326 0.22146 0.34364 H2 H 0.34631 0.30348 0.41787 C3 C 0.23572 0.28251 0.22105 H6 H 0.22421 0.48851 0.2167 C4 C 0.11968 0.16967 0.21986 H1 H 0.12461 -0.0355 0.21779 H7 H 0.12517 0.21498 0.30551 C5 C -0.00626 0.26269 0.11637 H8 H -0.01299 0.46797 0.1165 H9 H -0.08374 0.18592 0.12473 H10 H -0.02168 0.20564 0.02826 C6 C 0.24542 0.19986 0.11166 H11 H 0.15784 0.24103 0.02857 H12 H 0.26536 -0.00073 0.11529 H13 H 0.31896 0.30094 0.10463 #END data_DLileu_24 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 14.0524 _cell_length_b 5.4764 _cell_length_c 9.8128 _cell_angle_alpha 90 _cell_angle_beta 100.603 _cell_angle_gamma 90 _cell_volume 742.266 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.41721 -0.41757 0.36384 O2 O -0.36855 -0.79419 0.30555 N1 N -0.40973 -0.2133 0.13678 H3 H -0.48313 -0.2372 0.13394 H4 H -0.3987 -0.1154 0.05081 H5 H -0.38592 -0.11626 0.22713 C1 C -0.38498 -0.57202 0.28852 C2 C -0.35894 -0.45944 0.15252 H2 H -0.39067 -0.56665 0.06139 C3 C -0.24914 -0.42385 0.15916 H6 H -0.24028 -0.29806 0.07439 C4 C -0.20366 -0.67025 0.12913 H1 H -0.21493 -0.80063 0.20921 H7 H -0.24437 -0.74179 0.03095 C5 C -0.09634 -0.65544 0.11896 H8 H -0.08379 -0.52117 0.04122 H9 H -0.0707 -0.83248 0.08862 H10 H -0.05081 -0.60506 0.21778 C6 C -0.19843 -0.31048 0.29682 H11 H -0.12297 -0.26848 0.29288 H12 H -0.19982 -0.43597 0.38314 H13 H -0.23209 -0.13917 0.32103 #END data_DLileu_25 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 10.5147 _cell_length_b 5.7915 _cell_length_c 12.8343 _cell_angle_alpha 90 _cell_angle_beta 97.333 _cell_angle_gamma 90 _cell_volume 775.164 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.49983 1.22045 0.41546 O2 O 0.36573 1.37941 0.28101 N1 N 0.45172 0.80602 0.36973 H3 H 0.5428 0.82625 0.34853 H4 H 0.42439 0.63453 0.36229 H5 H 0.46008 0.85942 0.44726 C1 C 0.41422 1.21897 0.33709 C2 C 0.35965 0.97175 0.307 H2 H 0.36629 0.93456 0.22445 C3 C 0.22212 0.93195 0.3334 H6 H 0.20178 0.74556 0.32378 C4 C 0.12213 1.06061 0.25581 H1 H 0.02799 1.02894 0.28138 H7 H 0.14135 1.24589 0.26344 C5 C 0.11786 0.98971 0.14044 H8 H 0.20391 1.04557 0.10766 H9 H 0.03579 1.06997 0.09294 H10 H 0.10833 0.80218 0.13016 C6 C 0.20696 0.99927 0.44708 H11 H 0.27197 0.90436 0.5056 H12 H 0.10935 0.96127 0.46303 H13 H 0.22452 1.18372 0.46032 #END data_DLileu_26 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 5.3442 _cell_length_b 6.4977 _cell_length_c 21.7626 _cell_angle_alpha 90 _cell_angle_beta 94.489 _cell_angle_gamma 90 _cell_volume 753.388 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.19635 -0.18537 0.02531 O2 O -1.21234 -0.48981 0.07702 N1 N -0.72118 -0.21405 0.01606 H3 H -0.77825 -0.29298 -0.02391 H4 H -0.52825 -0.19586 0.01858 H5 H -0.80907 -0.0721 0.01278 C1 C -1.10768 -0.33705 0.05615 C2 C -0.81622 -0.32064 0.07194 H2 H -0.72887 -0.47273 0.07493 C3 C -0.74535 -0.19285 0.13067 H6 H -0.53896 -0.19918 0.13859 C4 C -0.85362 -0.29871 0.18645 H1 H -1.05455 -0.26442 0.18578 H7 H -0.84186 -0.46599 0.18089 C5 C -0.71972 -0.23783 0.2486 H8 H -0.52021 -0.27879 0.25089 H9 H -0.80303 -0.3174 0.28636 H10 H -0.7322 -0.07242 0.25753 C6 C -0.82179 0.03492 0.12517 H11 H -0.71644 0.11925 0.09192 H12 H -0.78214 0.11254 0.16943 H13 H -1.02176 0.05032 0.11112 #END data_DLileu_27 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 6.9978 _cell_length_b 9.8580 _cell_length_c 24.0926 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1662.01 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.05422 -0.33136 -0.00053 O2 O -0.02682 -0.14242 -0.0546 N1 N 0.24505 -0.44456 -0.03686 H3 H 0.30167 -0.40193 -0.00121 H4 H 0.34603 -0.50767 -0.05471 H5 H 0.12666 -0.49888 -0.02385 C1 C 0.01373 -0.25908 -0.03903 C2 C 0.16923 -0.33364 -0.07486 H2 H 0.28928 -0.26657 -0.08431 C3 C 0.08337 -0.39427 -0.12839 H6 H 0.03038 -0.30451 -0.15062 C4 C -0.08855 -0.48885 -0.11751 H1 H -0.04121 -0.57855 -0.09397 H7 H -0.19169 -0.43652 -0.09099 C5 C -0.18845 -0.53832 -0.17041 H8 H -0.23398 -0.45271 -0.19625 H9 H -0.31614 -0.59704 -0.1599 H10 H -0.09647 -0.60338 -0.19572 C6 C 0.23772 -0.46231 -0.16443 H11 H 0.18276 -0.48739 -0.20562 H12 H 0.28889 -0.55779 -0.14616 H13 H 0.36118 -0.39548 -0.1702 #END