# Supplementary Material (ESI) for PCCP # This journal is © the Owner Societies 2010 data_LAbuDNle_01 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 13.5743 _cell_length_b 5.1377 _cell_length_c 5.31 _cell_angle_alpha 69.7802 _cell_angle_beta 69.0502 _cell_angle_gamma 81.0093 _cell_volume 324.303 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.065171 0.241269 0.590212 O2 O 0.0468221 -0.228263 0.723177 N1 N 0.0799113 0.228594 1.05592 H1 H 0.158917 0.21442 0.939494 H2 H 0.0491538 0.404135 0.935306 H3 H 0.0714108 0.237174 1.25454 H4 H 0.0605635 -0.208706 1.19184 H5 H -0.125666 0.197605 1.11636 H6 H -0.100284 0.0313076 1.44118 H7 H -0.238864 -0.206707 1.40144 H8 H -0.148597 -0.264931 1.08543 H9 H -0.126744 -0.43328 1.41258 C1 C 0.048194 -0.00431974 0.758278 C2 C 0.0261827 -0.0195994 1.07498 C3 C -0.0924261 0.00698396 1.23692 C4 C -0.155569 -0.239094 1.28668 O3 O 0.280415 -0.0155548 0.71799 O4 O 0.265268 -0.486491 0.851372 N2 N 0.249192 -0.473526 0.385032 H10 H 0.258213 -0.481244 0.185815 H11 H 0.170023 -0.458892 0.50021 H12 H 0.279432 -0.649738 0.505987 H13 H 0.267614 -0.0379672 0.252314 H14 H 0.455867 -0.442206 0.322539 H15 H 0.432416 -0.269866 -0.00406948 H16 H 0.446658 0.190814 0.0525026 H17 H 0.477432 0.012759 0.362695 H18 H 0.606293 -0.0309846 -0.229386 H19 H 0.637675 -0.210765 0.0812963 H20 H 0.744512 0.213386 -0.194682 H21 H 0.659122 0.24449 0.135818 H22 H 0.627932 0.425761 -0.177219 C5 C 0.280704 -0.24071 0.683077 C6 C 0.303077 -0.226139 0.366917 C7 C 0.421764 -0.251395 0.204649 C8 C 0.483692 -0.00214381 0.156779 C9 C 0.600442 -0.017813 -0.0221543 C10 C 0.661553 0.2302 -0.0673107 #END data_LAbuDNle_02 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.4897 _cell_length_b 13.6274 _cell_length_c 5.0372 _cell_angle_alpha 95.609 _cell_angle_beta 98.0518 _cell_angle_gamma 96.0881 _cell_volume 301.441 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.942234 0.870033 0.205314 O2 O 1.35251 0.988892 0.334435 N1 N 0.800888 0.929286 -0.272019 H1 H 0.920857 0.883095 -0.380447 H2 H 0.653954 0.887999 -0.172651 H3 H 0.674689 0.96842 -0.403353 H4 H 1.23637 1.00891 -0.165628 H5 H 1.10557 1.14244 0.152576 H6 H 0.72739 1.08961 0.0955742 H7 H 0.797296 1.23086 -0.1842 H8 H 1.06769 1.17185 -0.343947 H9 H 0.682011 1.11999 -0.399342 C1 C 1.12009 0.946586 0.190622 C2 C 1.0316 0.999205 -0.0711138 C3 C 0.930596 1.10056 -0.00215951 C4 C 0.866501 1.15849 -0.245742 O3 O 0.874524 0.681774 0.606022 O4 O 1.28397 0.800819 0.736842 N2 N 1.42555 0.740802 1.21332 H10 H 1.55189 0.701373 1.34384 H11 H 1.30547 0.786808 1.32198 H12 H 1.5727 0.782145 1.11426 H13 H 0.98987 0.661063 1.10631 H14 H 1.1158 0.525863 0.79414 H15 H 1.49339 0.578625 0.83586 H16 H 1.55685 0.55015 1.32484 H17 H 1.17113 0.503496 1.28972 H18 H 1.63159 0.41103 0.978398 H19 H 1.24919 0.363658 0.95771 H20 H 1.57749 0.273359 1.2695 H21 H 1.33654 0.338338 1.45227 H22 H 1.72232 0.385951 1.47315 C5 C 1.10638 0.724023 0.75055 C6 C 1.19455 0.671193 1.01188 C7 C 1.29496 0.569898 0.940946 C8 C 1.36598 0.509767 1.17983 C9 C 1.44267 0.4052 1.0951 C10 C 1.5243 0.347525 1.33569 #END data_LAbuDNle_03 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.5492 _cell_length_b 4.9884 _cell_length_c 14.7073 _cell_angle_alpha 110.177 _cell_angle_beta 89.7968 _cell_angle_gamma 99.2549 _cell_volume 308.709 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0885708 0.874115 0.122048 O2 O -0.306588 0.691711 0.00919888 N1 N 0.251153 1.33248 0.0735468 H1 H 0.115945 1.44522 0.124315 H2 H 0.389892 1.25648 0.111149 H3 H 0.366921 1.46519 0.0399263 H4 H -0.139073 1.17292 -0.015564 H5 H 0.341845 0.798628 -0.0823843 H6 H 0.355522 1.12251 -0.107874 H7 H 0.113923 0.6886 -0.246586 H8 H -0.162334 0.60392 -0.170192 H9 H -0.148349 0.92049 -0.198794 C1 C -0.0732857 0.852233 0.0489808 C2 C 0.0479993 1.07978 -9.21426e-006 C3 C 0.203976 0.946692 -0.0941155 C4 C -0.0112153 0.779122 -0.18279 O3 O 0.129094 0.602264 0.310634 O4 O -0.258786 0.393168 0.195837 N2 N -0.424052 -0.0480315 0.252191 H10 H -0.548974 -0.166602 0.288797 H11 H -0.297535 -0.178873 0.203189 H12 H -0.569265 0.0275632 0.21658 H13 H -0.00929636 0.112609 0.331862 H14 H -0.160166 0.52974 0.462492 H15 H -0.523501 0.437453 0.410433 H16 H -0.582284 -0.035882 0.440155 H17 H -0.209498 0.0478733 0.48638 H18 H -0.694689 0.407475 0.573994 H19 H -0.324855 0.481165 0.620844 H20 H -0.658936 0.222966 0.711175 H21 H -0.400722 0.00336786 0.649491 H22 H -0.7739 -0.0708361 0.602345 C5 C -0.0980227 0.43019 0.270193 C6 C -0.205741 0.202468 0.3214 C7 C -0.326791 0.344849 0.419856 C8 C -0.404275 0.145907 0.479422 C9 C -0.504252 0.304241 0.580984 C10 C -0.589178 0.10393 0.639199 #END data_LAbuDNle_04 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.4492 _cell_length_b 4.6422 _cell_length_c 4.9226 _cell_angle_alpha 100.901 _cell_angle_beta 98.712 _cell_angle_gamma 83.9561 _cell_volume 319.489 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.117011 0.0288128 0.777733 O2 O 0.0118129 -0.32595 0.682987 N1 N 0.0749235 0.219899 1.27961 H1 H 0.126714 0.0674879 1.34688 H2 H 0.107583 0.345819 1.1755 H3 H 0.044985 0.343285 1.44708 H4 H -0.0135401 -0.124636 1.18503 H5 H -0.0757841 0.382878 0.866718 H6 H -0.103682 0.387027 1.20576 H7 H -0.235283 0.219277 0.835954 H8 H -0.159773 -0.0763893 0.685358 H9 H -0.19065 -0.0703606 1.01917 C1 C 0.0482362 -0.102882 0.8117 C2 C 0.00189756 0.0469889 1.07796 C3 C -0.0885996 0.241728 1.01067 C4 C -0.173689 0.0680558 0.879428 O3 O 0.301842 1.00779 0.346063 O4 O 0.197084 0.65167 0.250703 N2 N 0.239806 0.46119 -0.250727 H10 H 0.269934 0.338838 -0.41811 H11 H 0.188022 0.613922 -0.317669 H12 H 0.207094 0.33447 -0.147648 H13 H 0.32875 0.805023 -0.154485 H14 H 0.3898 0.302961 0.172126 H15 H 0.41928 0.288631 -0.166971 H16 H 0.504344 0.738562 -0.004955 H17 H 0.47324 0.774004 0.330171 H18 H 0.59331 0.250176 0.05189 H19 H 0.562141 0.292197 0.389232 H20 H 0.724229 0.446272 0.410753 H21 H 0.649076 0.752842 0.535851 H22 H 0.680792 0.71019 0.196874 C5 C 0.265754 0.784355 0.217316 C6 C 0.312678 0.633881 -0.0478167 C7 C 0.402779 0.439317 0.0239812 C8 C 0.489091 0.611596 0.147924 C9 C 0.576977 0.415498 0.233122 C10 C 0.662672 0.590598 0.350809 #END data_LAbuDNle_05 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.1414 _cell_length_b 5.3273 _cell_length_c 12.917 _cell_angle_alpha 89.1148 _cell_angle_beta 85.2761 _cell_angle_gamma 69.6411 _cell_volume 330.533 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.814607 0.333604 0.0670064 O2 O 1.28907 0.21432 0.038692 N1 N 0.816789 -0.145198 0.0742438 H1 H 0.803304 -0.0963684 0.152209 H2 H 0.649152 -0.000256934 0.0442776 H3 H 0.813997 -0.3368 0.0651362 H4 H 1.25673 -0.256087 0.0612432 H5 H 1.12161 -0.394881 -0.100933 H6 H 1.33032 -0.19612 -0.121976 H7 H 0.961542 -0.0589315 -0.24266 H8 H 0.696532 -0.0093212 -0.1421 H9 H 0.892479 0.206614 -0.150903 C1 C 1.06377 0.17948 0.0457083 C2 C 1.0826 -0.116266 0.0233893 C3 C 1.12154 -0.189338 -0.0933892 C4 C 0.905605 -0.000760613 -0.160705 O3 O 0.999413 0.02084 0.275474 O4 O 1.47478 -0.0988201 0.256283 N2 N 1.46746 0.380335 0.243017 H10 H 1.4715 0.571967 0.251421 H11 H 1.47562 0.331833 0.165279 H12 H 1.63583 0.234669 0.272278 H13 H 1.02799 0.495327 0.258645 H14 H 1.36042 0.273357 0.447464 H15 H 1.1986 0.618027 0.421663 H16 H 0.733855 0.554787 0.433805 H17 H 0.8938 0.21944 0.466261 H18 H 0.915698 0.693052 0.592977 H19 H 1.0575 0.35369 0.625304 H20 H 0.596598 0.571573 0.725243 H21 H 0.576836 0.322529 0.640298 H22 H 0.433739 0.66431 0.608172 C5 C 1.22443 0.0557311 0.273282 C6 C 1.20263 0.35258 0.29543 C7 C 1.18281 0.418893 0.412092 C8 C 0.911519 0.417333 0.471659 C9 C 0.887082 0.499004 0.586573 C10 C 0.608064 0.515361 0.643428 #END data_LAbuDNle_06 _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 4.9907 _cell_length_b 28.0151 _cell_length_c 4.4432 _cell_angle_alpha 90 _cell_angle_beta 98.0179 _cell_angle_gamma 90 _cell_volume 615.153 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.38577 0.0636967 0.418617 O2 O 0.484963 0.00548108 0.780177 N1 N -0.0970696 0.033756 0.248337 H1 H -0.175288 0.0583521 0.386583 H2 H 0.0171092 0.0507439 0.103125 H3 H -0.254484 0.0160087 0.118534 H4 H -0.0431616 -0.00538884 0.645801 H5 H 0.263492 -0.0685497 0.472593 H6 H 0.221197 -0.0418041 0.114239 H7 H -0.0979953 -0.111063 0.119815 H8 H -0.24511 -0.0846247 0.41834 H9 H -0.28617 -0.0582642 0.0519512 C1 C 0.350744 0.0262325 0.564897 C2 C 0.0748921 -4.03354e-006 0.458536 C3 C 0.11869 -0.0483721 0.313945 C4 C -0.141825 -0.0769072 0.221708 O3 O 0.854127 0.155699 0.412139 O4 O 0.947835 0.0970997 0.77214 N2 N 1.43531 0.126458 0.948928 H10 H 1.59593 0.144262 1.07303 H11 H 1.50858 0.101736 0.807648 H12 H 1.32593 0.10965 1.09979 H13 H 1.37528 0.166773 0.558037 H14 H 1.07296 0.228725 0.722349 H15 H 1.11379 0.205067 1.08958 H16 H 1.60813 0.222982 1.14965 H17 H 1.57873 0.243257 0.771806 H18 H 1.27428 0.287639 1.25629 H19 H 1.27967 0.309102 0.886401 H20 H 1.5967 0.356224 1.25997 H21 H 1.78172 0.325385 1.00949 H22 H 1.77632 0.303822 1.38274 C5 C 0.985585 0.134706 0.628545 C6 C 1.25938 0.160702 0.746282 C7 C 1.21616 0.209291 0.887174 C8 C 1.46834 0.240453 0.968564 C9 C 1.40255 0.290736 1.07554 C10 C 1.65305 0.320673 1.18815 #END data_LAbuDNle_07 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.7606 _cell_length_b 4.9428 _cell_length_c 14.0723 _cell_angle_alpha 78.6842 _cell_angle_beta 89.2898 _cell_angle_gamma 78.0353 _cell_volume 317.502 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.94934 0.840956 0.880428 O2 O 1.3397 0.720268 0.985643 N1 N 0.785067 1.33505 0.922479 H1 H 0.917021 1.41937 0.871024 H2 H 0.665256 1.23144 0.886652 H3 H 0.659591 1.49235 0.95261 H4 H 1.1418 1.21624 1.01946 H5 H 0.653656 0.900766 1.06928 H6 H 0.671336 1.21598 1.10878 H7 H 0.857406 0.788739 1.23682 H8 H 1.12188 0.658588 1.15709 H9 H 1.13852 0.96753 1.19956 C1 C 1.1071 0.859522 0.949746 C2 C 0.974415 1.11533 0.998957 C3 C 0.802247 1.02529 1.08886 C4 C 0.991343 0.848846 1.17583 O3 O 0.923063 0.439976 0.696929 O4 O 1.32266 0.323211 0.797945 N2 N 1.48007 -0.169632 0.755308 H10 H 1.59492 -0.331781 0.72488 H11 H 1.34913 -0.246236 0.808634 H12 H 1.61035 -0.0704402 0.788742 H13 H 1.11646 -0.0474078 0.660253 H14 H 1.63161 0.236649 0.609555 H15 H 1.56152 -0.0508414 0.562507 H16 H 1.10975 0.248498 0.482661 H17 H 1.15711 0.530456 0.534416 H18 H 1.59285 0.579493 0.440749 H19 H 1.28407 0.6244 0.36808 H20 H 1.69229 0.339679 0.298112 H21 H 1.44737 0.122095 0.340728 H22 H 1.76799 0.0912165 0.407786 C5 C 1.16062 0.304709 0.729797 C6 C 1.28833 0.0500468 0.679499 C7 C 1.45893 0.139527 0.589176 C8 C 1.27437 0.349418 0.50632 C9 C 1.43807 0.466154 0.418051 C10 C 1.59513 0.242121 0.363456 #END data_LAbuDNle_08 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.9949 _cell_length_b 13.3681 _cell_length_c 5.3325 _cell_angle_alpha 88.4302 _cell_angle_beta 53.1629 _cell_angle_gamma 102.942 _cell_volume 326.098 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.823136 0.0666387 0.846083 O2 O 1.2668 0.0360879 0.510806 N1 N 0.833994 0.0757178 1.31334 H1 H 0.902539 0.153214 1.20359 H2 H 0.631054 0.0431222 1.37146 H3 H 0.829171 0.0713798 1.5107 H4 H 1.25218 0.0569027 1.01249 H5 H 0.725515 -0.131566 1.25047 H6 H 0.882414 -0.103749 1.44524 H7 H 1.05727 -0.23856 1.11478 H8 H 1.1983 -0.14864 0.764948 H9 H 1.35484 -0.124368 0.958937 C1 C 1.04865 0.0440593 0.767224 C2 C 1.04229 0.0217959 1.06358 C3 C 0.931517 -0.0959079 1.20981 C4 C 1.1484 -0.155575 0.999047 O3 O 0.219026 0.279914 0.807131 O4 O 0.668361 0.25348 0.471011 N2 N 0.652123 0.242917 0.00449445 H10 H 0.656833 0.24917 -0.192655 H11 H 0.577753 0.165 0.114103 H12 H 0.856407 0.272766 -0.0542733 H13 H 0.243481 0.268728 0.29768 H14 H 0.792588 0.449114 0.0483889 H15 H 0.616287 0.427442 -0.126979 H16 H 0.16117 0.450106 0.384632 H17 H 0.350721 0.47559 0.539393 H18 H 0.71226 0.634883 0.101561 H19 H 0.352054 0.64031 0.350963 H20 H 0.576494 0.710524 -0.209546 H21 H 0.298712 0.591717 -0.0727377 H22 H 0.670266 0.595398 -0.32975 C5 C 0.44155 0.274972 0.549472 C6 C 0.453093 0.299957 0.250297 C7 C 0.57893 0.4182 0.102032 C8 C 0.379971 0.483407 0.315925 C9 C 0.495274 0.60091 0.166249 C10 C 0.511207 0.625787 -0.127656 #END data_LAbuDNle_09 _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 5.2769 _cell_length_b 25.9387 _cell_length_c 5.1126 _cell_angle_alpha 90 _cell_angle_beta 70.2516 _cell_angle_gamma 90 _cell_volume 658.634 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0698131 0.0314468 0.0606485 O2 O 0.178918 0.0226316 -0.41129 N1 N 0.544354 0.0384389 0.0470618 H1 H 0.500069 0.07709 0.0357264 H2 H 0.3926 0.024068 0.218125 H3 H 0.73396 0.0341075 0.06184 H4 H 0.672374 0.0285692 -0.382274 H5 H 0.406223 -0.0624954 -0.00705417 H6 H 0.759116 -0.0530941 -0.144773 H7 H 0.603527 -0.117297 -0.422904 H8 H 0.387287 -0.0702892 -0.48965 H9 H 0.739063 -0.0626451 -0.630043 C1 C 0.219393 0.022981 -0.187759 C2 C 0.517046 0.0111533 -0.20505 C3 C 0.569477 -0.0468619 -0.185182 C4 C 0.574641 -0.0760678 -0.447667 O3 O 0.391728 0.137041 0.823231 O4 O 0.500532 0.128317 0.351562 N2 N 0.0253844 0.121566 0.364736 H10 H -0.163892 0.125831 0.349259 H11 H 0.068438 0.0829995 0.380338 H12 H 0.17776 0.135342 0.192557 H13 H -0.102268 0.133067 0.793077 H14 H 0.153421 0.22223 0.401279 H15 H -0.196138 0.213381 0.575322 H16 H -0.132262 0.223693 1.03438 H17 H 0.213794 0.23243 0.869624 H18 H -0.213193 0.303807 0.779787 H19 H 0.137456 0.311307 0.634497 H20 H -0.049315 0.3688 1.04809 H21 H 0.166377 0.322229 1.11467 H22 H -0.186452 0.314885 1.26107 C5 C 0.351158 0.136968 0.599707 C6 C 0.0550109 0.149499 0.614222 C7 C 0.00393492 0.207621 0.593532 C8 C 0.0183574 0.238753 0.844349 C9 C -0.0233948 0.296858 0.818605 C10 C -0.023343 0.327449 1.07485 #END data_LAbuDNle_10 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.0798 _cell_length_b 5.3293 _cell_length_c 14.8339 _cell_angle_alpha 70.4117 _cell_angle_beta 72.4322 _cell_angle_gamma 107.919 _cell_volume 321.156 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.868877 0.756138 0.933283 O2 O 1.29867 0.827902 0.962459 N1 N 0.87959 1.24751 0.921751 H1 H 0.997636 1.30373 0.84203 H2 H 0.66576 1.06952 0.951261 H3 H 0.863017 1.42976 0.928541 H4 H 1.28099 1.31957 0.946061 H5 H 0.652761 0.829652 1.1355 H6 H 0.814632 1.20797 1.10821 H7 H 0.916712 0.890743 1.24788 H8 H 1.11232 0.786658 1.15632 H9 H 1.27186 1.15994 1.13265 C1 C 1.0791 0.87302 0.956575 C2 C 1.05175 1.13332 0.98 C3 C 0.872551 1.03113 1.10038 C4 C 1.05397 0.962343 1.16322 O3 O 0.360905 0.374271 0.707661 O4 O 0.757596 0.433591 0.755136 N2 N 0.778819 -0.037661 0.753227 H10 H 0.788818 -0.221928 0.746389 H11 H 0.629887 -0.114202 0.832376 H12 H 0.996492 0.126292 0.729261 H13 H 0.4314 -0.0765481 0.699677 H14 H 0.767912 0.372375 0.518239 H15 H 1.07441 0.465531 0.55148 H16 H 1.10046 -0.013199 0.563626 H17 H 0.801149 -0.0909267 0.525498 H18 H 1.42815 0.475477 0.390722 H19 H 1.13747 0.379843 0.350291 H20 H 1.55309 0.251786 0.269461 H21 H 1.20005 -0.0787672 0.357854 H22 H 1.49353 0.0178677 0.398421 C5 C 0.574019 0.329777 0.720422 C6 C 0.644518 0.102912 0.683315 C7 C 0.877294 0.275239 0.563726 C8 C 0.997738 0.093212 0.516513 C9 C 1.24205 0.28451 0.398502 C10 C 1.37985 0.109323 0.353551 #END data_LAbuDNle_11 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 12.897 _cell_length_b 5.3314 _cell_length_c 5.1169 _cell_angle_alpha 69.202 _cell_angle_beta 85.691 _cell_angle_gamma 94.7783 _cell_volume 325.687 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.932274 0.291564 0.840274 O2 O 0.961252 0.183222 1.30261 N1 N 0.923237 -0.190729 0.854524 H1 H 0.844552 -0.171109 0.885754 H2 H 0.952054 -0.0329917 0.669751 H3 H 0.932887 -0.378186 0.844782 H4 H 0.939971 -0.300977 1.28809 H5 H 1.10134 -0.376684 1.05429 H6 H 1.12547 -0.172185 1.25177 H7 H 1.24186 0.0124449 0.807279 H8 H 1.13743 0.0266474 0.603388 H9 H 1.14908 0.243965 0.795545 C1 C 0.953874 0.144869 1.08098 C2 C 0.976205 -0.144079 1.09198 C3 C 1.09397 -0.174412 1.05959 C4 C 1.15892 0.0405401 0.801897 O3 O 0.725718 0.904432 0.139732 O4 O 0.737051 0.790132 0.612214 N2 N 0.754536 1.27807 0.585916 H10 H 0.744076 1.46479 0.596396 H11 H 0.833296 1.26232 0.549974 H12 H 0.726929 1.11908 0.77088 H13 H 0.733482 1.38583 0.152832 H14 H 0.548667 1.08857 0.599918 H15 H 0.571578 1.44337 0.421905 H16 H 0.554589 1.37963 -0.038409 H17 H 0.534036 1.02956 0.138915 H18 H 0.368957 1.068 0.399614 H19 H 0.368088 1.18888 0.03369 H20 H 0.285816 1.49963 0.223143 H21 H 0.404776 1.67061 0.0194746 H22 H 0.396516 1.54375 0.391188 C5 C 0.723345 0.939463 0.365289 C6 C 0.699994 1.22865 0.352119 C7 C 0.582008 1.24885 0.400491 C8 C 0.521403 1.22119 0.161941 C9 C 0.402908 1.23252 0.204255 C10 C 0.371037 1.50117 0.210179 #END data_LAbuDNle_12 _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 5.2884 _cell_length_b 25.7977 _cell_length_c 5.1207 _cell_angle_alpha 90 _cell_angle_beta 71.4616 _cell_angle_gamma 90 _cell_volume 662.359 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.424565 0.0372614 0.623965 O2 O 0.307405 0.0231207 1.08961 N1 N -0.0511365 0.0422511 0.621342 H1 H 0.00117167 0.0804092 0.640122 H2 H 0.0829622 0.0290062 0.438749 H3 H -0.24746 0.0398889 0.624474 H4 H -0.169035 0.0283835 1.04232 H5 H 0.0828417 -0.0611568 0.654394 H6 H -0.263722 -0.0493718 0.80044 H7 H -0.109816 -0.119659 1.05116 H8 H 0.119404 -0.076148 1.12573 H9 H -0.226314 -0.0661721 1.27381 C1 C 0.273594 0.0254623 0.862762 C2 C -0.0168101 0.0121499 0.863204 C3 C -0.0704981 -0.0460594 0.837674 C4 C -0.0712278 -0.0790675 1.08687 O3 O 0.111445 0.141201 0.838309 O4 O -0.00132885 0.129879 1.30579 N2 N 0.471287 0.124927 1.31024 H10 H 0.666729 0.127433 1.31028 H11 H 0.415959 0.0865971 1.30417 H12 H 0.336059 0.140493 1.48547 H13 H 0.587673 0.131157 0.88461 H14 H 0.348087 0.228568 1.22269 H15 H 0.693 0.213758 1.10589 H16 H 0.691431 0.218755 0.617012 H17 H 0.353057 0.235067 0.732983 H18 H 0.805407 0.29797 0.834389 H19 H 0.4666 0.314081 0.977529 H20 H 0.67651 0.365875 0.550539 H21 H 0.429946 0.32429 0.500423 H22 H 0.771122 0.308325 0.355911 C5 C 0.148652 0.139775 1.06363 C6 C 0.442809 0.151277 1.05534 C7 C 0.505906 0.20951 1.05683 C8 C 0.53776 0.238149 0.785048 C9 C 0.611133 0.295396 0.799354 C10 C 0.62296 0.325229 0.536932 #END data_LAbuDNle_13 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.1258 _cell_length_b 5.3285 _cell_length_c 13.9771 _cell_angle_alpha 98.4688 _cell_angle_beta 69.4734 _cell_angle_gamma 110.545 _cell_volume 334.649 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.828856 0.644961 0.931047 O2 O 1.27328 0.762543 0.958287 N1 N 0.850643 1.12469 0.920663 H1 H 0.934142 1.07342 0.844371 H2 H 0.646175 0.981731 0.948163 H3 H 0.841191 1.31776 0.928467 H4 H 1.2665 1.23853 0.942768 H5 H 0.716895 0.997114 1.12321 H6 H 0.870307 1.34459 1.09886 H7 H 1.03186 1.22618 1.23068 H8 H 1.18758 0.999631 1.14205 H9 H 1.34021 1.34688 1.12114 C1 C 1.05466 0.798355 0.952624 C2 C 1.04749 1.09469 0.975292 C3 C 0.923853 1.15814 1.09027 C4 C 1.13316 1.18365 1.14973 O3 O 0.247657 0.948073 0.72069 O4 O 0.68859 1.06971 0.750825 N2 N 0.673514 0.589704 0.758355 H10 H 0.685992 0.397588 0.749261 H11 H 0.589877 0.637952 0.835006 H12 H 0.877432 0.734242 0.731782 H13 H 0.255617 0.479634 0.739257 H14 H 0.57957 0.33823 0.58015 H15 H 0.418321 0.553431 0.556207 H16 H 0.89289 0.938184 0.536295 H17 H 1.05303 0.72214 0.560466 H18 H 0.810722 0.635645 0.382051 H19 H 0.997824 0.445311 0.406529 H20 H 1.33905 0.779743 0.271726 H21 H 1.45357 0.854493 0.381105 H22 H 1.26377 1.04532 0.356819 C5 C 0.466767 0.914954 0.727176 C6 C 0.47512 0.619606 0.7043 C7 C 0.580949 0.547433 0.589217 C8 C 0.888074 0.729163 0.528149 C9 C 0.982033 0.648226 0.414198 C10 C 1.27587 0.842588 0.352481 #END data_LAbuDNle_14 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.0821 _cell_length_b 5.38 _cell_length_c 13.5175 _cell_angle_alpha 86.4881 _cell_angle_beta 98.0925 _cell_angle_gamma 113.588 _cell_volume 335.332 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.742473 0.705768 0.931433 O2 O 1.23525 0.838447 0.962468 N1 N 0.78776 1.19927 0.919056 H1 H 0.807426 1.17472 0.845493 H2 H 0.596965 1.04259 0.933813 H3 H 0.789419 1.38893 0.929252 H4 H 1.23833 1.30869 0.968649 H5 H 0.793325 1.01422 1.1127 H6 H 0.987632 1.37021 1.10768 H7 H 1.2102 1.15859 1.24636 H8 H 1.25911 0.950914 1.15898 H9 H 1.45497 1.30497 1.15739 C1 C 1.00331 0.864029 0.957158 C2 C 1.03194 1.15397 0.985912 C3 C 0.99949 1.17432 1.09641 C4 C 1.24553 1.14488 1.16919 O3 O 0.64075 0.340253 0.729837 O4 O 0.167859 0.206476 0.757107 N2 N 0.221703 0.700859 0.770249 H10 H 0.220491 0.892552 0.758934 H11 H 0.290409 0.673961 0.844382 H12 H 0.0185763 0.547013 0.754485 H13 H 0.638915 0.813783 0.727017 H14 H 0.105635 0.527374 0.574725 H15 H 0.299059 0.883342 0.584488 H16 H 0.746896 0.831922 0.546599 H17 H 0.553598 0.481613 0.534128 H18 H 0.400201 0.90537 0.404608 H19 H 0.228523 0.552051 0.389386 H20 H 0.588858 0.755105 0.268134 H21 H 0.696607 0.53882 0.352763 H22 H 0.869403 0.894243 0.367591 C5 C 0.41197 0.365827 0.733326 C6 C 0.422745 0.658229 0.705922 C7 C 0.321663 0.687813 0.594663 C8 C 0.530154 0.675552 0.524662 C9 C 0.437414 0.717058 0.413906 C10 C 0.660155 0.726845 0.346714 #END data_LAbuDNle_15 _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 5.3015 _cell_length_b 25.3294 _cell_length_c 5.1111 _cell_angle_alpha 90 _cell_angle_beta 110.344 _cell_angle_gamma 90 _cell_volume 643.527 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.29569 0.967523 0.128283 O2 O 0.18624 0.977453 -0.344474 N1 N -0.180596 0.960464 0.111317 H1 H -0.141033 0.920714 0.0979665 H2 H -0.0300944 0.974197 0.287923 H3 H -0.371553 0.965699 0.11919 H4 H -0.302174 0.969416 -0.322368 H5 H -0.0291752 1.06455 0.0330174 H6 H -0.38129 1.05491 -0.0699373 H7 H -0.26447 1.11856 -0.384423 H8 H -0.065285 1.06954 -0.469677 H9 H -0.416588 1.06163 -0.57543 C1 C 0.144936 0.975649 -0.121905 C2 C -0.151369 0.987921 -0.142102 C3 C -0.204706 1.04781 -0.131318 C4 C -0.239373 1.07613 -0.406635 O3 O 0.974562 0.85866 0.883778 O4 O 0.863688 0.869279 0.411275 N2 N 1.3378 0.873939 0.425381 H10 H 1.52922 0.869974 0.417345 H11 H 1.28792 0.913425 0.427265 H12 H 1.19035 0.857713 0.254091 H13 H 1.45972 0.867919 0.85801 H14 H 1.22932 0.769642 0.495169 H15 H 1.57526 0.784483 0.658889 H16 H 1.53135 0.776148 1.13008 H17 H 1.18561 0.765121 0.975507 H18 H 1.25668 0.679576 0.779416 H19 H 1.41328 0.682903 1.14239 H20 H 1.71899 0.639067 0.940485 H21 H 1.86159 0.700512 1.07917 H22 H 1.70189 0.692576 0.714779 C5 C 1.01414 0.859943 0.660167 C6 C 1.31127 0.847668 0.682896 C7 C 1.37669 0.788016 0.680421 C8 C 1.37789 0.758787 0.946137 C9 C 1.42307 0.698386 0.945753 C10 C 1.69084 0.68184 0.917955 #END data_LAbuDNle_16 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.0749 _cell_length_b 5.3804 _cell_length_c 13.476 _cell_angle_alpha 91.1102 _cell_angle_beta 88.5101 _cell_angle_gamma 113.613 _cell_volume 337.023 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.772362 0.681089 0.93475 O2 O 1.25209 0.808726 0.964933 N1 N 0.821532 1.17103 0.923557 H1 H 0.866546 1.13892 0.850258 H2 H 0.62407 1.01736 0.940338 H3 H 0.822302 1.36272 0.932981 H4 H 1.25433 1.28718 0.967806 H5 H 0.770052 0.990799 1.11871 H6 H 0.939693 1.34821 1.1077 H7 H 1.14865 1.18035 1.2443 H8 H 1.24329 0.973248 1.15814 H9 H 1.4141 1.32939 1.15062 C1 C 1.0242 0.837927 0.959786 C2 C 1.04374 1.13026 0.987542 C3 C 0.973076 1.15919 1.09794 C4 C 1.20879 1.16002 1.16697 O3 O 0.774898 0.306441 0.735243 O4 O 0.287849 0.168148 0.759733 N2 N 0.341674 0.666888 0.775819 H10 H 0.342606 0.856432 0.763298 H11 H 0.391546 0.651059 0.848727 H12 H 0.142806 0.510578 0.764657 H13 H 0.769392 0.776403 0.722111 H14 H 0.26684 0.46942 0.583865 H15 H 0.469188 0.824782 0.585482 H16 H 0.916029 0.748714 0.539662 H17 H 0.712144 0.398689 0.535682 H18 H 0.622838 0.814082 0.402913 H19 H 0.414772 0.463279 0.399642 H20 H 0.793615 0.592449 0.265285 H21 H 0.856409 0.37896 0.351316 H22 H 1.066 0.732108 0.35422 C5 C 0.542522 0.328975 0.737112 C6 C 0.558339 0.616101 0.707312 C7 C 0.481099 0.628122 0.59813 C8 C 0.700492 0.594622 0.523999 C9 C 0.630947 0.615988 0.415243 C10 C 0.848848 0.577794 0.342294 #END data_LAbuDNle_17 _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 5.1057 _cell_length_b 25.838 _cell_length_c 5.3182 _cell_angle_alpha 90 _cell_angle_beta 70.3403 _cell_angle_gamma 90 _cell_volume 660.686 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.262973 0.96796 0.0391068 O2 O -0.211631 0.975547 0.166297 N1 N 0.246285 0.958816 0.522261 H1 H 0.229126 0.920887 0.467101 H2 H 0.430533 0.972533 0.387182 H3 H 0.241991 0.960514 0.718016 H4 H -0.17804 0.971596 0.632143 H5 H 0.206169 1.06367 0.388222 H6 H 0.0561198 1.05183 0.735416 H7 H -0.209479 1.11887 0.581372 H8 H -0.269515 1.07392 0.353013 H9 H -0.422074 1.06386 0.69936 C1 C 0.0179505 0.976702 0.194933 C2 C 0.00614721 0.989186 0.487711 C3 C 0.0230105 1.04741 0.542511 C4 C -0.234863 1.07791 0.543545 O3 O 0.963335 0.361786 0.651253 O4 O 1.43675 0.37132 0.523743 N2 N 1.4252 0.379273 1.00925 H10 H 1.41919 0.376734 1.20535 H11 H 1.41129 0.417492 0.95678 H12 H 1.60904 0.365401 0.874211 H13 H 0.991957 0.365541 1.11433 H14 H 1.39783 0.276731 0.876117 H15 H 1.23907 0.28818 1.2229 H16 H 0.769798 0.275709 1.17531 H17 H 0.928804 0.25964 0.839275 H18 H 0.770666 0.183688 1.15095 H19 H 1.00847 0.200857 1.30965 H20 H 1.18904 0.128974 0.976751 H21 H 1.40852 0.183494 0.887226 H22 H 1.17279 0.170174 0.716754 C5 C 1.19296 0.361643 0.67965 C6 C 1.18339 0.349747 0.972384 C7 C 1.20964 0.291871 1.0278 C8 C 0.958244 0.258454 1.0337 C9 C 0.974093 0.2018 1.11638 C10 C 1.19866 0.169447 0.913105 #END data_LAbuDNle_18 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.6541 _cell_length_b 13.9802 _cell_length_c 6.3051 _cell_angle_alpha 93.7861 _cell_angle_beta 129.288 _cell_angle_gamma 100.932 _cell_volume 302.257 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.322191 0.124685 0.313158 O2 O -0.130149 0.0163567 0.299176 N1 N -0.0705849 0.072408 -0.22365 H1 H -0.21046 0.12714 -0.272584 H2 H 0.228755 0.10255 -0.0693668 H3 H -0.154572 0.0343413 -0.409805 H4 H -0.51479 -0.0119629 -0.235794 H5 H -0.181609 -0.143711 -0.0156908 H6 H 0.192279 -0.0838011 -0.00770146 H7 H -0.292975 -0.232174 -0.429909 H8 H -0.673096 -0.179508 -0.548803 H9 H -0.301375 -0.122459 -0.550875 C1 C 0.0214892 0.0531527 0.207443 C2 C -0.202614 0.000709625 -0.109354 C3 C -0.120951 -0.0998562 -0.127715 C4 C -0.360328 -0.161302 -0.430555 O3 O 1.05163 0.310051 0.945562 O4 O 0.592682 0.203503 0.928268 N2 N 0.973243 0.257499 1.46162 H10 H 1.0734 0.295093 1.65398 H11 H 1.0903 0.198359 1.49815 H12 H 0.672443 0.2334 1.31101 H13 H 1.42815 0.338311 1.48112 H14 H 1.12418 0.474447 1.26751 H15 H 0.727098 0.416421 1.23631 H16 H 1.2008 0.445507 1.77747 H17 H 1.57367 0.508994 1.78615 H18 H 0.839472 0.569273 1.54929 H19 H 1.2047 0.633008 1.55171 H20 H 1.29735 0.720053 1.95984 H21 H 1.69401 0.67351 2.08619 H22 H 1.32546 0.609487 2.0838 C5 C 0.895404 0.274519 1.0352 C6 C 1.11614 0.32746 1.35091 C7 C 1.0412 0.429042 1.36601 C8 C 1.2592 0.490875 1.66503 C9 C 1.15305 0.588327 1.66734 C10 C 1.38 0.651339 1.96576 #END data_LAbuDNle_19 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.5429 _cell_length_b 5.1395 _cell_length_c 5.3166 _cell_angle_alpha 110.311 _cell_angle_beta 111.935 _cell_angle_gamma 96.1077 _cell_volume 332.722 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.934306 0.705303 0.56912 O2 O 0.957204 1.19264 0.717032 N1 N 0.921552 0.705931 1.03257 H1 H 0.844964 0.656985 0.884792 H2 H 0.951024 0.552018 0.926149 H3 H 0.928072 0.707019 1.23362 H4 H 0.943809 1.16002 1.17648 H5 H 1.124 0.904839 1.16165 H6 H 1.09972 1.03876 1.47914 H7 H 1.23526 1.40124 1.50169 H8 H 1.14714 1.39517 1.15887 H9 H 1.12635 1.53387 1.48012 C1 C 0.953863 0.965398 0.747398 C2 C 0.976335 0.996787 1.07165 C3 C 1.09196 1.06458 1.27579 C4 C 1.15404 1.36687 1.35868 O3 O 0.722879 0.766131 0.613851 O4 O 0.749295 1.25528 0.7689 N2 N 0.758293 1.25425 0.300603 H10 H 0.750885 1.25287 0.0987946 H11 H 0.834947 1.2974 0.444644 H12 H 0.731573 1.41351 0.411168 H13 H 0.735228 0.802142 0.159553 H14 H 0.576184 0.864724 -0.167786 H15 H 0.551686 0.667056 0.0219493 H16 H 0.538821 1.11753 0.388521 H17 H 0.560925 1.30636 0.188197 H18 H 0.377411 0.777547 -0.0888523 H19 H 0.400721 0.995095 -0.262008 H20 H 0.271833 1.13146 -0.0690542 H21 H 0.384411 1.42183 0.123031 H22 H 0.361274 1.20146 0.296705 C5 C 0.725962 0.994551 0.586096 C6 C 0.702331 0.965206 0.262246 C7 C 0.586223 0.883094 0.0541548 C8 C 0.527208 1.09178 0.164797 C9 C 0.41143 0.999142 -0.0447339 C10 C 0.353972 1.19945 0.0833975 #END data_LAbuDNle_20 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.3714 _cell_length_b 5.1471 _cell_length_c 13.1593 _cell_angle_alpha 84.0763 _cell_angle_beta 94.2725 _cell_angle_gamma 113.513 _cell_volume 331.606 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.281472 0.162353 0.0689103 O2 O 0.151472 -0.302822 0.0345076 N1 N -0.20671 0.129182 0.0738881 H1 H -0.164636 0.0936914 0.150807 H2 H -0.0571605 0.323725 0.0509298 H3 H -0.400518 0.126174 0.0625249 H4 H -0.321496 -0.303363 0.0474214 H5 H -0.446774 -0.0619864 -0.105861 H6 H -0.255377 -0.2526 -0.133076 H7 H -0.0981428 0.203135 -0.238036 H8 H -0.0428685 0.400461 -0.131388 H9 H 0.165871 0.214859 -0.146234 C1 C 0.121719 -0.0811025 0.0429594 C2 C -0.174773 -0.098181 0.0170633 C3 C -0.241693 -0.0626983 -0.0983269 C4 C -0.0416587 0.203993 -0.156467 O3 O 0.665528 0.121791 0.27308 O4 O 0.799681 0.605605 0.248248 N2 N 0.307785 0.571628 0.233937 H10 H 0.118156 0.569487 0.244728 H11 H 0.331287 0.558026 0.15754 H12 H 0.465395 0.756768 0.254157 H13 H 0.192643 0.127312 0.271243 H14 H 0.485822 0.542323 0.434962 H15 H 0.128506 0.364156 0.419931 H16 H 0.17253 -0.10591 0.452545 H17 H 0.523653 0.0700539 0.472194 H18 H 0.101679 0.138096 0.599587 H19 H 0.455454 0.294692 0.620947 H20 H 0.250859 -0.142003 0.739652 H21 H 0.467306 -0.192376 0.65575 H22 H 0.111376 -0.350009 0.634629 C5 C 0.640397 0.350156 0.270043 C6 C 0.349617 0.325047 0.296042 C7 C 0.322971 0.346548 0.410225 C8 C 0.330514 0.0898981 0.47945 C9 C 0.290019 0.106308 0.592494 C10 C 0.279256 -0.159116 0.659478 #END data_LAbuDNle_29 _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 14.9936 _cell_length_b 4.7636 _cell_length_c 9.6563 _cell_angle_alpha 90 _cell_angle_beta 86.8046 _cell_angle_gamma 90 _cell_volume 688.615 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0788479 0.731176 0.424933 O2 O 0.134949 1.07146 0.276197 N1 N 0.0901652 1.0544 0.638395 H1 H 0.0263626 1.10957 0.612663 H2 H 0.0896008 0.838017 0.647947 H3 H 0.106675 1.15572 0.728274 H4 H 0.159194 1.33915 0.49935 H5 H 0.241294 0.770737 0.569908 H6 H 0.268686 1.09691 0.644811 H7 H 0.384113 0.948323 0.462254 H8 H 0.301626 0.939191 0.336575 H9 H 0.331893 1.26149 0.410168 C1 C 0.119001 0.955755 0.389007 C2 C 0.155294 1.11243 0.516075 C3 C 0.248378 0.996593 0.548776 C4 C 0.320881 1.03836 0.432317 O3 O 0.882171 0.0411483 0.222974 O4 O 0.925157 0.394356 0.0721751 N2 N 0.905809 0.0644819 -0.137362 H10 H 0.887183 -0.0461275 -0.223442 H11 H 0.970918 0.0172512 -0.115735 H12 H 0.904063 0.279776 -0.151161 H13 H 0.841162 -0.219674 0.00896934 H14 H 0.754081 0.353447 -0.041832 H15 H 0.725889 0.0355003 -0.123817 H16 H 0.682468 -0.174087 0.10922 H17 H 0.711166 0.140314 0.188891 H18 H 0.562256 0.0738358 -0.01356 H19 H 0.595157 0.395236 0.0567072 H20 H 0.460196 0.207847 0.189877 H21 H 0.551687 0.219032 0.297851 H22 H 0.518185 -0.104054 0.227294 C5 C 0.88958 0.163967 0.110654 C6 C 0.845669 0.00665526 -0.00916154 C7 C 0.750919 0.124527 -0.0282156 C8 C 0.685009 0.0545109 0.094161 C9 C 0.590264 0.169002 0.0782169 C10 C 0.526429 0.120487 0.205306 #END data_LAbuDNle_36 _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 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.6587 _cell_length_b 28.7152 _cell_length_c 4.7362 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1313.59 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.187462 0.461667 0.80652 O2 O 0.0350894 0.435713 0.469712 N1 N 0.395114 0.451395 0.496902 H1 H 0.370105 0.485053 0.437428 H2 H 0.400386 0.45183 0.71518 H3 H 0.486754 0.441027 0.402837 H4 H 0.266696 0.418381 0.198105 H5 H 0.332558 0.371991 0.763799 H6 H 0.403928 0.35718 0.431224 H7 H 0.217694 0.301453 0.575201 H8 H 0.096382 0.348019 0.595897 H9 H 0.166313 0.331726 0.266734 C1 C 0.148857 0.441483 0.581797 C2 C 0.275185 0.41939 0.428055 C3 C 0.309833 0.37002 0.536708 C4 C 0.190276 0.335737 0.491383 O3 O 0.0364139 0.0696785 0.995558 O4 O 0.184675 0.0396105 1.32719 N2 N 0.394223 0.0473238 1.01929 H10 H 0.487077 0.0564154 0.925274 H11 H 0.363982 0.0143637 0.955916 H12 H 0.400308 0.0460033 1.23732 H13 H 0.269348 0.0828132 0.729924 H14 H 0.354069 0.126356 1.29243 H15 H 0.418736 0.140659 0.953403 H16 H 0.184811 0.171605 0.8184 H17 H 0.117643 0.153989 1.14406 H18 H 0.268954 0.209817 1.39782 H19 H 0.16302 0.237299 1.14791 H20 H 0.396669 0.271862 1.1276 H21 H 0.367468 0.241299 0.80929 H22 H 0.474443 0.217053 1.07428 C5 C 0.149265 0.061003 1.1044 C6 C 0.280045 0.0815025 0.959525 C7 C 0.325513 0.129668 1.06865 C8 C 0.211637 0.166786 1.04198 C9 C 0.252292 0.213964 1.16989 C10 C 0.379786 0.237196 1.03789 #END