# Supplementary Material (ESI) for PCCP # This journal is © the Owner Societies 2010 data_LNvaDMet_01 _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 1/2+x,1/2+y,z 3 -x,y,-z 4 1/2-x,1/2+y,-z _cell_length_a 31.0787 _cell_length_b 4.7986 _cell_length_c 9.5586 _cell_angle_alpha 90 _cell_angle_beta 91.5479 _cell_angle_gamma 90 _cell_volume 1424.99 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.213816 0.735312 0.929202 O2 O 0.186884 1.06831 0.778416 N1 N 0.205187 1.04944 1.14183 H1 H 0.207255 0.834656 1.15017 H2 H 0.19556 1.1449 1.23292 H3 H 0.235583 1.11608 1.11577 H4 H 0.171092 1.32787 1.00777 H5 H 0.133177 0.753509 1.06939 H6 H 0.109597 1.00285 0.957868 H7 H 0.103349 1.34112 1.15504 H8 H 0.127168 1.09759 1.27044 H9 H 0.0475973 1.08731 1.29009 H10 H 0.0413783 1.009 1.10986 H11 H 0.0659221 0.764316 1.22484 C1 C 0.194069 0.955403 0.892252 C2 C 0.17401 1.10207 1.02037 C3 C 0.129889 0.979036 1.05259 C4 C 0.107006 1.11675 1.1742 C5 C 0.0629656 0.987113 1.20161 O3 O 0.214203 0.878748 0.430553 O4 O 0.189167 0.5407 0.279112 N2 N 0.205234 0.564142 0.642754 H12 H 0.206911 0.778968 0.650931 H13 H 0.195691 0.468287 0.733741 H14 H 0.235917 0.500321 0.617665 H15 H 0.172136 0.281453 0.507256 H16 H 0.133087 0.85562 0.567076 H17 H 0.110496 0.605148 0.453392 H18 H 0.125898 0.510431 0.767514 H19 H 0.10179 0.270384 0.64824 H20 H 0.033928 0.231402 0.810216 H21 H 0.0059025 0.531092 0.867821 H22 H 0.0596472 0.472264 0.928616 C6 C 0.195276 0.656513 0.392665 C7 C 0.174761 0.507328 0.519906 C8 C 0.130215 0.630427 0.549278 C9 C 0.106802 0.492588 0.669319 C10 C 0.0373328 0.451215 0.838783 S1 S 0.0545485 0.659828 0.690632 #END data_LNvaDMet_02 _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 30.2753 _cell_length_b 4.7998 _cell_length_c 9.486 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1378.46 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.462612 0.70856 0.184931 O2 O 0.436512 1.04321 0.0334489 N1 N 0.454805 1.01602 0.394545 H1 H 0.456463 0.800786 0.397579 H2 H 0.445456 1.10368 0.489588 H3 H 0.486084 1.08256 0.366133 H4 H 0.419177 1.30263 0.269304 H5 H 0.380418 0.72658 0.330126 H6 H 0.356104 0.980702 0.222681 H7 H 0.350148 1.30897 0.426624 H8 H 0.374798 1.06113 0.537931 H9 H 0.293165 1.04694 0.564872 H10 H 0.286781 0.976441 0.382936 H11 H 0.312214 0.727898 0.493828 C1 C 0.443013 0.930131 0.147958 C2 C 0.422133 1.07647 0.278545 C3 C 0.37694 0.952728 0.31612 C4 C 0.354064 1.08387 0.443041 C5 C 0.308991 0.951539 0.473207 O3 O 0.0371154 0.155802 0.186564 O4 O 0.061913 0.493331 0.0343474 N2 N 0.0449822 0.459513 0.395935 H12 H 0.0435814 0.244326 0.398328 H13 H 0.0540828 0.546384 0.491494 H14 H 0.0135828 0.524324 0.367739 H15 H 0.0798772 0.750597 0.271161 H16 H 0.119785 0.174537 0.328805 H17 H 0.143197 0.431006 0.220328 H18 H 0.126148 0.510732 0.536356 H19 H 0.150823 0.758774 0.422452 H20 H 0.219814 0.7893 0.600637 H21 H 0.248897 0.487202 0.656106 H22 H 0.193547 0.53839 0.712345 C6 C 0.056146 0.378467 0.148729 C7 C 0.0772318 0.524135 0.279799 C8 C 0.122746 0.40046 0.314226 C9 C 0.145893 0.535092 0.439869 C10 C 0.216586 0.567524 0.624826 S1 S 0.199615 0.369094 0.469771 #END data_LNvaDMet_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 4.6558 _cell_length_b 15.114 _cell_length_c 4.9416 _cell_angle_alpha 94.7426 _cell_angle_beta 81.9384 _cell_angle_gamma 78.8223 _cell_volume 335.595 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0497184 0.858325 0.22857 O2 O -0.404259 0.956115 0.322798 N1 N 0.192118 0.909184 -0.249442 H1 H 0.33738 0.881785 -0.123048 H2 H 0.28857 0.943267 -0.398907 H3 H 0.119021 0.854994 -0.338731 H4 H -0.256684 0.982509 -0.181806 H5 H 0.209502 1.04943 0.117394 H6 H -0.165438 1.10361 0.175571 H7 H -0.144614 1.13858 -0.304343 H8 H 0.225268 1.07917 -0.394074 H9 H 0.207642 1.24472 -0.310697 H10 H 0.0168332 1.24859 0.0274347 H11 H 0.387186 1.18758 -0.0623102 C1 C -0.153816 0.923733 0.196171 C2 C -0.0708288 0.972129 -0.0668213 C3 C 0.0109677 1.06315 0.0183415 C4 C 0.0633772 1.11948 -0.222505 C5 C 0.175269 1.20493 -0.137781 O3 O 0.709129 0.789833 0.773363 O4 O 1.15709 0.689155 0.663313 N2 N 0.583907 0.739795 1.25708 H12 H 0.435542 0.771969 1.14073 H13 H 0.486812 0.70496 1.40391 H14 H 0.669012 0.790776 1.3497 H15 H 1.02191 0.658544 1.17031 H16 H 0.534101 0.60427 0.875172 H17 H 0.905992 0.546333 0.814041 H18 H 0.490494 0.566714 1.36365 H19 H 0.86666 0.508548 1.29889 H20 H 0.701754 0.365244 1.47911 H21 H 0.458827 0.306865 1.32499 H22 H 0.312887 0.413273 1.52543 C6 C 0.91249 0.723473 0.798774 C7 C 0.83191 0.674755 1.06273 C8 C 0.73232 0.58722 0.972687 C9 C 0.668717 0.52825 1.20289 C10 C 0.503129 0.37378 1.38115 S1 S 0.558166 0.426025 1.06302 #END data_LNvaDMet_04 _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 4.9328 _cell_length_b 28.8285 _cell_length_c 4.8707 _cell_angle_alpha 90 _cell_angle_beta 100.175 _cell_angle_gamma 90 _cell_volume 681.745 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.208955 0.92995 0.0180307 O2 O 0.153618 0.974249 -0.379548 N1 N 0.714993 0.952642 0.17362 H1 H 0.581223 0.933903 0.27254 H2 H 0.866309 0.969726 0.310801 H3 H 0.80177 0.928768 0.0560748 H4 H 0.658977 0.994649 -0.187913 H5 H 0.383672 1.02058 0.311274 H6 H 0.336309 1.05224 -0.000578629 H7 H 0.838993 1.06987 0.0703301 H8 H 0.894709 1.03859 0.384721 H9 H 0.865204 1.12293 0.481481 H10 H 0.532211 1.12553 0.27525 H11 H 0.58737 1.09343 0.589242 C1 C 0.267403 0.960708 -0.148256 C2 C 0.541229 0.986671 -0.023544 C3 C 0.485416 1.03073 0.137177 C4 C 0.741043 1.05961 0.246454 C5 C 0.678297 1.10283 0.407628 O3 O 0.640841 0.892588 0.596658 O4 O 0.690967 0.850133 1.00126 N2 N 0.136248 0.870614 0.452568 H12 H 0.27562 0.888526 0.356806 H13 H -0.018524 0.854835 0.312591 H14 H 0.0541233 0.895017 0.570584 H15 H 0.190353 0.825898 0.807407 H16 H 0.488143 0.805008 0.313428 H17 H 0.514796 0.771341 0.617003 H18 H -0.0183575 0.786135 0.192855 H19 H 0.00964893 0.752529 0.501358 H20 H -0.190892 0.677067 0.226201 H21 H -0.0748093 0.658814 -0.081489 H22 H -0.246355 0.712927 -0.0785777 C6 C 0.581199 0.862582 0.766311 C7 C 0.307933 0.835646 0.646093 C8 C 0.374178 0.79351 0.475156 C9 C 0.123597 0.764971 0.341826 C10 C -0.103998 0.68884 0.0467794 S1 S 0.234996 0.715001 0.155927 #END data_LNvaDMet_05 _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 4.7922 _cell_length_b 9.6267 _cell_length_c 32.181 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1484.61 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.63874 0.17701 0.464841 O2 O 0.994924 0.0359 0.442622 N1 N 0.963724 0.395885 0.456175 H1 H 0.748363 0.403526 0.456506 H2 H 1.06119 0.485482 0.445921 H3 H 1.02147 0.373515 0.486422 H4 H 1.25736 0.257535 0.428997 H5 H 1.02139 0.396496 0.37349 H6 H 0.700313 0.318236 0.384747 H7 H 0.901715 0.0863273 0.363281 H8 H 1.22801 0.164322 0.354606 H9 H 0.972679 0.139262 0.287798 H10 H 0.691614 0.238702 0.307436 H11 H 1.02017 0.317432 0.299386 C1 C 0.867894 0.145783 0.447516 C2 C 1.03126 0.272522 0.428755 C3 C 0.925975 0.300023 0.384864 C4 C 1.00144 0.184319 0.354169 C5 C 0.916994 0.221923 0.309648 O3 O 0.195485 0.175806 0.0360373 O4 O 0.554023 0.0386818 0.0597211 N2 N 0.519508 0.396743 0.043289 H12 H 0.304609 0.405716 0.0417826 H13 H 0.617157 0.487042 0.0529692 H14 H 0.58257 0.370577 0.0135578 H15 H 0.807969 0.261496 0.0718335 H16 H 0.581844 0.404464 0.126588 H17 H 0.254496 0.333125 0.114857 H18 H 0.763678 0.168327 0.148293 H19 H 0.429406 0.0990373 0.136896 H20 H 0.369042 -0.00740368 0.209895 H21 H 0.416927 0.0893217 0.256336 H22 H 0.70869 0.0538015 0.224017 C6 C 0.42442 0.147082 0.0537231 C7 C 0.58227 0.277502 0.0720065 C8 C 0.477911 0.309551 0.115845 C9 C 0.540025 0.193492 0.146444 C10 C 0.485617 0.0777479 0.224181 S1 S 0.413983 0.242666 0.198276 #END data_LNvaDMet_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 9.6413 _cell_length_b 4.8201 _cell_length_c 15.8478 _cell_angle_alpha 90 _cell_angle_beta 104.5 _cell_angle_gamma 90 _cell_volume 713.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.10061 0.266651 0.0718113 O2 O 0.267639 -0.074275 0.120533 N1 N -0.105354 -0.0725848 0.0963861 H1 H -0.122512 0.139485 0.0952727 H2 H -0.18149 -0.184029 0.117944 H3 H -0.1065 -0.126848 0.0330271 H4 H 0.0672271 -0.340157 0.159502 H5 H 0.0295985 0.230458 0.238269 H6 H 0.16992 1.84643e-005 0.281113 H7 H -0.00571017 -0.36159 0.306119 H8 H -0.150814 -0.140223 0.262857 H9 H -0.0843645 -0.110634 0.424587 H10 H 0.091849 -0.00906599 0.424272 H11 H -0.0537984 0.212821 0.379464 C1 C 0.151529 0.0442978 0.109955 C2 C 0.0438006 -0.11814 0.153843 C3 C 0.0571817 0.00905998 0.244815 C4 C -0.0363727 -0.142069 0.297371 C5 C -0.0199041 -0.00466567 0.386529 O3 O 0.395412 0.59756 0.92377 O4 O 0.231704 0.936537 0.866055 N2 N 0.609823 0.936659 0.910116 H12 H 0.626217 0.724424 0.913685 H13 H 0.691032 1.04419 0.892323 H14 H 0.602802 0.996205 0.971699 H15 H 0.441506 1.20077 0.836928 H16 H 0.494985 0.625958 0.765415 H17 H 0.35612 0.854685 0.717303 H18 H 0.678828 0.998899 0.750945 H19 H 0.535296 1.21688 0.698022 H20 H 0.321811 0.69909 0.590976 H21 H 0.365025 0.758396 0.489962 H22 H 0.33471 1.04575 0.553169 C6 C 0.348418 0.818217 0.883175 C7 C 0.465115 0.979272 0.845696 C8 C 0.466813 0.846333 0.757017 C9 C 0.567463 0.999932 0.711312 C10 C 0.379076 0.83603 0.556296 S1 S 0.571366 0.834689 0.606675 #END data_LNvaDMet_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 4.8117 _cell_length_b 5.1674 _cell_length_c 17.071 _cell_angle_alpha 102.793 _cell_angle_beta 68.9476 _cell_angle_gamma 110.411 _cell_volume 369 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.216247 0.181271 0.117469 O2 O 0.209884 0.485405 0.0389426 N1 N -0.232644 -0.214056 0.0801549 H1 H -0.0682044 -0.314159 0.07009 H2 H -0.435589 -0.345146 0.0684417 H3 H -0.278226 -0.128819 0.142645 H4 H -0.273139 0.0863613 0.0203462 H5 H 0.287222 -0.142762 -0.0620725 H6 H 0.202262 0.08885 -0.104666 H7 H -0.301704 -0.279063 -0.113789 H8 H -0.20132 -0.512346 -0.0757104 H9 H -0.0632771 -0.59677 -0.232182 H10 H 0.178974 -0.250112 -0.241293 H11 H 0.279075 -0.482191 -0.201768 C1 C 0.139941 0.260364 0.0650288 C2 C -0.0859559 0.0178592 0.0228022 C3 C 0.0939252 -0.0860153 -0.0664401 C4 C -0.102101 -0.332039 -0.112129 C5 C 0.083298 -0.420883 -0.201954 O3 O 0.576814 0.904356 0.257179 O4 O 0.58686 0.606213 0.337145 N2 N 1.02797 1.30465 0.290772 H12 H 0.860545 1.4024 0.30187 H13 H 1.23376 1.43894 0.300096 H14 H 1.06699 1.21644 0.228651 H15 H 1.07852 1.01017 0.351214 H16 H 0.507003 1.22176 0.434765 H17 H 0.610313 1.00025 0.476499 H18 H 0.97731 1.60807 0.449023 H19 H 1.09539 1.38705 0.488296 H20 H 1.14005 1.77036 0.617567 H21 H 0.820155 1.88571 0.687404 H22 H 0.990591 1.98252 0.583105 C6 C 0.658374 0.827733 0.308965 C7 C 0.889084 1.07557 0.348855 C8 C 0.706854 1.17426 0.438409 C9 C 0.891905 1.42693 0.484264 C10 C 0.929492 1.81618 0.621715 S1 S 0.644272 1.50566 0.59136 #END data_LNvaDMet_08 _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 18.6729 _cell_length_b 4.6382 _cell_length_c 9.8232 _cell_angle_alpha 90 _cell_angle_beta 119.334 _cell_angle_gamma 90 _cell_volume 741.689 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.438309 0.723606 0.363968 O2 O 0.366059 1.00908 0.147964 N1 N 0.403176 1.02848 0.543631 H1 H 0.396952 0.811106 0.559253 H2 H 0.3847 1.16045 0.605683 H3 H 0.464902 1.05916 0.57991 H4 H 0.355976 1.3302 0.353317 H5 H 0.242426 1.12798 0.387485 H6 H 0.259582 0.788092 0.331272 H7 H 0.222692 0.983197 0.063475 H8 H 0.198488 1.31623 0.116145 H9 H 0.0723804 1.01767 -0.0238038 H10 H 0.11757 0.740139 0.116579 H11 H 0.0945883 1.07584 0.171106 C1 C 0.38991 0.922849 0.28189 C2 C 0.353162 1.09877 0.370824 C3 C 0.262955 1.01973 0.313185 C4 C 0.202681 1.08303 0.140583 C5 C 0.116881 0.973393 0.0984929 O3 O 0.440117 0.801508 0.862548 O4 O 0.358531 0.530914 0.645012 N2 N 0.404785 0.511131 1.04667 H12 H 0.401919 0.730352 1.0631 H13 H 0.385353 0.386769 1.10996 H14 H 0.465774 0.468908 1.08131 H15 H 0.354516 0.212465 0.853801 H16 H 0.242901 0.379647 0.891976 H17 H 0.257786 0.739138 0.856216 H18 H 0.202352 0.251822 0.613996 H19 H 0.219915 0.613437 0.579605 H20 H 0.0807337 0.667807 0.345147 H21 H -0.0128142 0.602184 0.345791 H22 H 0.0525456 0.308208 0.365833 C6 C 0.387174 0.613551 0.780781 C7 C 0.35178 0.442906 0.874144 C8 C 0.262137 0.516265 0.824456 C9 C 0.202365 0.476705 0.649567 C10 C 0.0511798 0.534746 0.395322 S1 S 0.0989132 0.586756 0.606128 #END data_LNvaDMet_09 _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 5.3008 _cell_length_b 4.9382 _cell_length_c 14.3844 _cell_angle_alpha 97.9104 _cell_angle_beta 77.6048 _cell_angle_gamma 105.096 _cell_volume 353.728 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.701011 0.884524 0.875926 O2 O 0.76581 1.34569 0.938029 N1 N 1.16269 0.84596 0.888645 H1 H 1.02209 0.660479 0.903615 H2 H 1.35124 0.841082 0.896008 H3 H 1.16117 0.8764 0.819002 H4 H 1.22061 1.27749 0.945714 H5 H 0.831631 0.824684 1.06656 H6 H 0.913855 1.18534 1.10243 H7 H 1.38593 1.17095 1.09669 H8 H 1.315 0.811992 1.05627 H9 H 1.31037 0.868261 1.23099 H10 H 1.06039 1.05812 1.25077 H11 H 0.98839 0.698144 1.20874 C1 C 0.811686 1.11063 0.919427 C2 C 1.06555 1.08246 0.954274 C3 C 0.9944 1.01528 1.05927 C4 C 1.22679 0.977006 1.10044 C5 C 1.1421 0.895508 1.20357 O3 O 0.179672 0.42157 0.750794 O4 O 0.117703 -0.0375065 0.686323 N2 N -0.279064 0.463047 0.740533 H12 H -0.136717 0.648072 0.726261 H13 H -0.46745 0.472618 0.734443 H14 H -0.276353 0.429158 0.809718 H15 H -0.346211 0.0344422 0.681303 H16 H 0.0545138 0.489517 0.563362 H17 H -0.0324006 0.129494 0.526088 H18 H -0.416074 0.520145 0.567875 H19 H -0.499058 0.156749 0.529188 H20 H -0.678197 0.289323 0.384667 H21 H -0.477328 0.535334 0.303595 H22 H -0.585455 0.655065 0.424213 C6 C 0.0695173 0.196166 0.706985 C7 C -0.186806 0.22605 0.673507 C8 C -0.110139 0.300865 0.569283 C9 C -0.336012 0.346579 0.526429 C10 C -0.520024 0.482137 0.377502 S1 S -0.212101 0.433041 0.402305 #END data_LNvaDMet_10 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_Int_Tables_number 18 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 32.7483 _cell_length_b 4.8041 _cell_length_c 9.566 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1504.98 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.283683 0.515683 0.933397 O2 O 0.309253 0.183101 0.785072 N1 N 0.293131 0.204355 1.14703 H1 H 0.291572 0.419126 1.15373 H2 H 0.30187 0.110541 1.23972 H3 H 0.2642 0.139483 1.11799 H4 H 0.324431 -0.0772151 1.01791 H5 H 0.360805 0.500328 1.0796 H6 H 0.382456 0.244758 0.972198 H7 H 0.389025 -0.0891555 1.17107 H8 H 0.367057 0.160935 1.28201 H9 H 0.442636 0.167225 1.3065 H10 H 0.448211 0.236599 1.12579 H11 H 0.425583 0.487656 1.23635 C1 C 0.302595 0.296487 0.89812 C2 C 0.321783 0.148783 1.02747 C3 C 0.363607 0.274177 1.06564 C4 C 0.385933 0.13597 1.18735 C5 C 0.427965 0.264018 1.2159 O3 O 0.216165 0.875115 0.566083 O4 O 0.191795 1.21241 0.714158 N2 N 0.207658 1.18736 0.351877 H12 H 0.208864 0.972329 0.345637 H13 H 0.199549 1.2812 0.258567 H14 H 0.23666 1.24895 0.381951 H15 H 0.176671 1.47064 0.481247 H16 H 0.139342 0.898871 0.420011 H17 H 0.118073 1.15387 0.529225 H18 H 0.133085 1.23731 0.216667 H19 H 0.110291 1.48089 0.331994 H20 H 0.0457744 1.51887 0.158387 H21 H 0.019537 1.21759 0.0990539 H22 H 0.0706329 1.27659 0.044455 C6 C 0.197969 1.09667 0.601571 C7 C 0.17906 1.24466 0.471867 C8 C 0.136937 1.12434 0.435905 C9 C 0.114955 1.25816 0.312853 C10 C 0.0492001 1.29882 0.131447 S1 S 0.0652149 1.0941 0.28251 #END data_LNvaDMet_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 14.351 _cell_length_b 4.9512 _cell_length_c 5.4541 _cell_angle_alpha 66.0299 _cell_angle_beta 98.094 _cell_angle_gamma 95.5007 _cell_volume 350.269 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.896358 0.157415 0.599274 O2 O 0.928676 -0.332063 0.744415 N1 N 0.891494 0.0795723 1.09869 H1 H 0.893392 0.291774 0.949485 H2 H 0.903793 0.0745821 1.29194 H3 H 0.825046 -0.00999565 1.06696 H4 H 0.964305 -0.318545 1.20578 H5 H 1.0605 0.2783 0.877634 H6 H 1.10879 -0.0688285 0.987863 H7 H 1.10422 -0.144952 1.47296 H8 H 1.06026 0.209183 1.36327 H9 H 1.23326 0.226868 1.49158 H10 H 1.2524 0.0851802 1.25361 H11 H 1.20688 0.439951 1.14187 C1 C 0.924989 -0.09393 0.763092 C2 C 0.963542 -0.0943164 1.0483 C3 C 1.06237 0.0567966 1.04196 C4 C 1.10473 0.0764423 1.30938 C5 C 1.20499 0.215183 1.29898 O3 O 0.746625 0.627603 0.0552327 O4 O 0.711137 0.131201 0.177794 N2 N 0.75326 0.561086 0.553278 H12 H 0.749376 0.770633 0.399919 H13 H 0.742717 0.556442 0.738807 H14 H 0.820039 0.49381 0.560165 H15 H 0.681764 0.138219 0.626214 H16 H 0.581428 0.696194 0.233067 H17 H 0.537423 0.330627 0.316518 H18 H 0.579539 0.633201 0.714173 H19 H 0.53208 0.266942 0.795058 H20 H 0.390502 0.415579 0.984635 H21 H 0.314943 0.706371 0.778023 H22 H 0.433174 0.79314 0.878698 C6 C 0.717847 0.369392 0.200849 C7 C 0.681823 0.360237 0.465508 C8 C 0.581752 0.475118 0.396879 C9 C 0.536447 0.487089 0.631313 C10 C 0.387305 0.634936 0.819612 S1 S 0.417531 0.626409 0.508804 #END data_LNvaDMet_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 15.3272 _cell_length_b 4.963 _cell_length_c 9.6142 _cell_angle_alpha 90 _cell_angle_beta 89.0057 _cell_angle_gamma 90 _cell_volume 731.231 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.423277 0.284237 0.588481 O2 O 0.368672 -0.0411971 0.735525 N1 N 0.408706 -0.0268009 0.369987 H1 H 0.401741 0.178391 0.354652 H2 H 0.392683 -0.14034 0.283837 H3 H 0.473474 -0.0555628 0.394973 H4 H 0.356398 -0.311857 0.515678 H5 H 0.24084 -0.111449 0.358949 H6 H 0.25008 0.194622 0.448149 H7 H 0.203456 -0.0483865 0.672719 H8 H 0.190713 -0.346444 0.57655 H9 H 0.0476424 -0.11527 0.606063 H10 H 0.089967 0.177707 0.524719 H11 H 0.0785147 -0.122206 0.427815 C1 C 0.384521 0.0682164 0.623104 C2 C 0.350695 -0.0963077 0.494492 C3 C 0.255981 -0.0241034 0.460634 C4 C 0.188584 -0.124768 0.568643 C5 C 0.0958616 -0.041886 0.529726 O3 O 0.433873 0.181931 0.0869989 O4 O 0.373324 0.48445 0.241354 N2 N 0.403126 0.467834 -0.132174 H12 H 0.391571 0.262803 -0.137598 H13 H 0.380865 0.572528 -0.217583 H14 H 0.470137 0.487659 -0.124527 H15 H 0.383031 0.777003 0.0202976 H16 H 0.235553 0.651253 0.0939501 H17 H 0.245804 0.748616 -0.080913 H18 H 0.232341 0.158007 0.0162866 H19 H 0.242119 0.269304 -0.158544 H20 H 0.0981122 0.196178 0.165422 H21 H 0.00117244 0.3706 0.121856 H22 H 0.0962727 0.556754 0.162567 C6 C 0.392872 0.390322 0.126744 C7 C 0.3611 0.570967 0.00178014 C8 C 0.261346 0.586928 -0.00783667 C9 C 0.217453 0.325016 -0.0547289 C10 C 0.0722356 0.373747 0.112897 S1 S 0.0993941 0.369049 -0.0728629 #END data_LNvaDMet_13 _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 1/2+x,1/2+y,z 3 -x,y,-z 4 1/2-x,1/2+y,-z _cell_length_a 9.6579 _cell_length_b 4.9412 _cell_length_c 30.2128 _cell_angle_alpha 90 _cell_angle_beta 82.8335 _cell_angle_gamma 90 _cell_volume 1430.54 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.338639 0.739466 0.460482 O2 O 0.484337 1.08999 0.435999 N1 N 0.121185 1.02945 0.456595 H1 H 0.12533 0.820766 0.458996 H2 H 0.0273979 1.09969 0.447813 H3 H 0.13736 1.10208 0.487672 H4 H 0.251111 1.3203 0.423145 H5 H 0.223103 0.766144 0.378805 H6 H 0.324559 1.038 0.356087 H7 H 0.111304 1.32216 0.353016 H8 H 0.00559849 1.05704 0.376651 H9 H 0.00517654 1.06325 0.294406 H10 H 0.188734 1.02689 0.286105 H11 H 0.0832906 0.760798 0.310508 C1 C 0.373411 0.965281 0.442549 C2 C 0.246624 1.09923 0.42376 C3 C 0.227405 0.988184 0.377312 C4 C 0.104148 1.10072 0.355264 C5 C 0.0944586 0.981212 0.308969 O3 O 0.310533 0.700374 0.0394157 O4 O 0.435506 1.05386 0.063712 N2 N 0.087742 0.984396 0.0434309 H12 H 0.0973155 0.776303 0.0406019 H13 H -0.0140679 1.04762 0.0525531 H14 H 0.125848 1.06027 0.0123413 H15 H 0.191462 1.27988 0.0770136 H16 H 0.137936 0.720506 0.120402 H17 H 0.220648 0.992477 0.143633 H18 H -0.0849385 1.00004 0.124678 H19 H 0.00255762 1.2605 0.15048 H20 H -0.190445 1.26158 0.218065 H21 H -0.243612 0.969194 0.249966 H22 H -0.284687 0.997223 0.194481 C6 C 0.330524 0.926504 0.0573081 C7 C 0.188058 1.05893 0.0759932 C8 C 0.139873 0.941969 0.122614 C9 C -0.00122017 1.04125 0.145342 C10 C -0.206159 1.04274 0.216537 S1 S -0.0422376 0.866832 0.198876 #END data_LNvaDMet_14 _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 4.8634 _cell_length_b 28.0338 _cell_length_c 5.3663 _cell_angle_alpha 90 _cell_angle_beta 71.4979 _cell_angle_gamma 90 _cell_volume 693.822 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0564939 0.0587406 0.213501 O2 O 0.506052 0.0242723 0.117957 N1 N 0.0414314 0.0501009 -0.258554 H1 H -0.16409 0.0459197 -0.125538 H2 H 0.0495638 0.0443866 -0.451414 H3 H 0.102419 0.0847006 -0.233695 H4 H 0.445535 0.0182454 -0.347839 H5 H -0.0872602 -0.0368975 -0.0112593 H6 H 0.267667 -0.0583887 -0.0832682 H7 H 0.335104 -0.0566629 -0.563582 H8 H -0.0104148 -0.0313993 -0.50529 H9 H -0.0287478 -0.118534 -0.584316 H10 H 0.101696 -0.130887 -0.318795 H11 H -0.244051 -0.104823 -0.259065 C1 C 0.275987 0.0348891 0.0822024 C2 C 0.244117 0.0158373 -0.183374 C3 C 0.129088 -0.0355354 -0.158685 C4 C 0.115707 -0.0555743 -0.421081 C5 C -0.0218132 -0.105264 -0.394857 O3 O 0.441278 0.614472 0.293976 O4 O -0.00798953 0.649082 0.388483 N2 N 0.45051 0.621506 0.755331 H12 H 0.654601 0.62485 0.618142 H13 H 0.45133 0.624776 0.947202 H14 H 0.377625 0.588041 0.724261 H15 H 0.0559391 0.656636 0.857982 H16 H 0.588882 0.710043 0.50963 H17 H 0.232742 0.731015 0.577456 H18 H 0.531811 0.7114 0.993641 H19 H 0.17024 0.731742 1.06203 H20 H 0.315565 0.803446 1.32306 H21 H 0.585724 0.846135 1.16877 H22 H 0.691239 0.787526 1.22523 C6 C 0.222011 0.638469 0.423864 C7 C 0.253804 0.658107 0.689341 C8 C 0.372687 0.709278 0.656972 C9 C 0.385619 0.731743 0.913513 C10 C 0.527058 0.808453 1.174 S1 S 0.514952 0.793309 0.846855 #END data_LNvaDMet_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 7.5846 _cell_length_b 27.7739 _cell_length_c 5.0772 _cell_angle_alpha 90 _cell_angle_beta 37.9525 _cell_angle_gamma 90 _cell_volume 657.771 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.14098 0.924617 0.167235 O2 O -0.230428 0.978864 0.605205 N1 N 0.306885 0.951968 -0.512954 H1 H 0.398729 0.927399 -0.493375 H2 H 0.456451 0.972302 -0.790923 H3 H 0.183924 0.93188 -0.497331 H4 H -0.0884506 0.992613 -0.0134103 H5 H 0.450289 1.02315 -0.328691 H6 H 0.116036 1.05184 0.0686788 H7 H 0.498 1.0488 -0.87537 H8 H 0.489459 1.09514 -0.629799 H9 H 0.167629 1.11523 -0.625109 H10 H -0.0302574 1.06171 -0.340554 H11 H -0.0366278 1.10784 -0.0933672 C1 C -0.00942579 0.959715 0.264211 C2 C 0.104888 0.984678 -0.127632 C3 C 0.263103 1.03159 -0.231198 C4 C 0.359662 1.06614 -0.565341 C5 C 0.100688 1.08911 -0.396952 O3 O 0.75968 0.892692 0.0948436 O4 O 1.11271 0.835142 -0.339843 N2 N 0.593627 0.865263 0.772448 H12 H 0.49461 0.88834 0.757299 H13 H 0.449971 0.845604 1.05374 H14 H 0.718424 0.886992 0.744651 H15 H 0.980679 0.823882 0.28868 H16 H 0.449756 0.789756 0.605208 H17 H 0.785497 0.761328 0.213999 H18 H 0.415274 0.772358 1.14919 H19 H 0.756159 0.744719 0.716203 H20 H 0.528209 0.67904 1.23946 H21 H 0.276731 0.63694 1.4096 H22 H 0.15292 0.692539 1.68509 C6 C 0.903924 0.856361 -0.00252424 C7 C 0.793117 0.831617 0.387718 C8 C 0.640564 0.783652 0.502334 C9 C 0.559818 0.754047 0.840185 C10 C 0.325848 0.675213 1.3711 S1 S 0.353409 0.699256 1.005 #END data_LNvaDMet_16 _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 1/2+x,1/2+y,z 3 -x,y,-z 4 1/2-x,1/2+y,-z _cell_length_a 36.6835 _cell_length_b 4.7378 _cell_length_c 9.814 _cell_angle_alpha 90 _cell_angle_beta 117.653 _cell_angle_gamma 90 _cell_volume 1510.83 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.21454 0.269648 0.515858 O2 O 0.193502 -0.0990202 0.614139 N1 N 0.208075 -0.0330938 0.2803 H1 H 0.206712 0.183976 0.266332 H2 H 0.199505 -0.142201 0.17866 H3 H 0.238265 -0.0778216 0.358249 H4 H 0.182065 -0.343388 0.364868 H5 H 0.125798 -0.124789 0.12996 H6 H 0.137017 0.205757 0.220328 H7 H 0.114268 0.0276612 0.408795 H8 H 0.102968 -0.305289 0.319776 H9 H 0.0390357 -0.0197957 0.227236 H10 H 0.0608003 0.247256 0.161621 H11 H 0.0500861 -0.0883765 0.0729759 C1 C 0.198577 0.0326021 0.516196 C2 C 0.181172 -0.113887 0.353055 C3 C 0.136327 -0.0206163 0.242018 C4 C 0.104415 -0.0785436 0.297736 C5 C 0.0610957 0.0204481 0.183606 O3 O 0.215303 1.10899 0.0168639 O4 O 0.193863 1.48149 0.111376 N2 N 0.20797 1.40991 -0.22009 H12 H 0.207127 1.19219 -0.230565 H13 H 0.198512 1.51337 -0.323879 H14 H 0.238252 1.45909 -0.145314 H15 H 0.1834 1.72067 -0.135532 H16 H 0.125623 1.51599 -0.370843 H17 H 0.136155 1.18464 -0.280958 H18 H 0.101219 1.69979 -0.189539 H19 H 0.115039 1.37267 -0.0905232 H20 H 0.0263399 1.2912 -0.157591 H21 H -0.00936832 1.38874 -0.348146 H22 H 0.0275085 1.63863 -0.226927 C6 C 0.199038 1.34568 0.0150829 C7 C 0.181258 1.49137 -0.149118 C8 C 0.136206 1.41133 -0.259179 C9 C 0.104344 1.47198 -0.203521 C10 C 0.0222457 1.41523 -0.25766 S1 S 0.0556795 1.28917 -0.336209 #END data_LNvaDMet_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 5.6512 _cell_length_b 31.5578 _cell_length_c 4.772 _cell_angle_alpha 90 _cell_angle_beta 59.7261 _cell_angle_gamma 90 _cell_volume 734.976 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.214239 0.0570694 0.749907 O2 O 0.524224 0.0120336 0.359784 N1 N -0.19081 0.0341715 0.692956 H1 H -0.287841 0.0257644 0.935514 H2 H -0.31261 0.0301054 0.590031 H3 H -0.137246 0.0657227 0.684298 H4 H 0.102686 0.00712268 0.255224 H5 H -0.0210555 -0.039254 0.878144 H6 H 0.184046 -0.0584144 0.482447 H7 H -0.218257 -0.0602154 0.401465 H8 H -0.430704 -0.0386037 0.788965 H9 H -0.499014 -0.116546 0.802769 H10 H -0.147045 -0.125216 0.660665 H11 H -0.358299 -0.102829 1.04851 C1 C 0.298395 0.028141 0.536817 C2 C 0.061967 0.00665572 0.504544 C3 C 0.00317761 -0.0389563 0.634755 C4 C -0.250281 -0.0590115 0.648246 C5 C -0.318103 -0.103407 0.798735 O3 O 0.807883 0.122447 0.67788 O4 O 0.505522 0.168951 1.0615 N2 N 1.22059 0.144002 0.720907 H12 H 1.30309 0.152546 0.48 H13 H 1.35576 0.147844 0.805307 H14 H 1.16548 0.112489 0.733252 H15 H 0.927696 0.168959 1.17745 H16 H 1.04453 0.216931 0.561493 H17 H 0.838452 0.235441 0.959752 H18 H 1.46043 0.220238 0.627618 H19 H 1.25129 0.240285 1.02572 H20 H 1.57762 0.306575 0.883664 H21 H 1.67043 0.339096 0.539774 H22 H 1.79256 0.286173 0.482984 C6 C 0.726975 0.151332 0.890733 C7 C 0.967157 0.170709 0.928625 C8 C 1.02122 0.216566 0.804063 C9 C 1.27213 0.238164 0.785066 C10 C 1.61863 0.30683 0.633952 S1 S 1.31529 0.291638 0.61504 #END data_LNvaDMet_18 _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 4.8854 _cell_length_b 30.2149 _cell_length_c 9.6506 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1424.54 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.740325 0.288862 0.42929 O2 O 1.07665 0.315649 0.285868 N1 N 1.0645 0.295096 0.644456 H1 H 0.853175 0.295083 0.651451 H2 H 1.16021 0.303287 0.736721 H3 H 1.11825 0.263458 0.613853 H4 H 1.34359 0.328333 0.514149 H5 H 1.11625 0.383508 0.659523 H6 H 0.797207 0.369596 0.58935 H7 H 0.960457 0.438489 0.491908 H8 H 0.94683 0.399591 0.356667 H9 H 1.37673 0.443299 0.341008 H10 H 1.47155 0.426559 0.509972 H11 H 1.45453 0.387138 0.375055 C1 C 0.960538 0.308499 0.396785 C2 C 1.12114 0.326402 0.525453 C3 C 1.01516 0.372348 0.564139 C4 C 1.05581 0.407993 0.453158 C5 C 1.35661 0.416778 0.417548 O3 O 0.116247 0.784976 0.570997 O4 O 0.453472 0.809875 0.717166 N2 N 0.432836 0.798686 0.353418 H12 H 0.222368 0.798538 0.34117 H13 H 0.536519 0.809277 0.26589 H14 H 0.485432 0.766377 0.377127 H15 H 0.720285 0.825545 0.495871 H16 H 0.51603 0.886202 0.369586 H17 H 0.186341 0.871473 0.424776 H18 H 0.653816 0.903933 0.616136 H19 H 0.317782 0.890271 0.670802 H20 H 0.239473 0.963753 0.791249 H21 H 0.297692 1.01595 0.711989 H22 H 0.58017 0.980927 0.749174 C6 C 0.336657 0.804018 0.605856 C7 C 0.498373 0.824939 0.48191 C8 C 0.4008 0.872669 0.457415 C9 C 0.438443 0.902551 0.583104 C10 C 0.365888 0.981564 0.716207 S1 S 0.325097 0.95897 0.542007 #END data_LNvaDMet_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 20.2163 _cell_length_b 4.3935 _cell_length_c 5.3645 _cell_angle_alpha 108.692 _cell_angle_beta 129.606 _cell_angle_gamma 69.8708 _cell_volume 341.293 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.865384 0.210256 0.452807 O2 O 0.955054 -0.281732 0.451267 N1 N 0.902162 0.178998 1.01205 H1 H 0.872391 0.379339 0.889325 H2 H 0.937304 0.240969 1.26314 H3 H 0.852083 0.0664064 0.921926 H4 H 0.961823 -0.306755 0.935281 H5 H 1.0578 0.235912 1.14677 H6 H 1.09621 -0.185374 1.09244 H7 H 1.09879 -0.257426 1.54475 H8 H 1.06999 0.169095 1.62535 H9 H 1.23114 -0.0103646 2.00143 H10 H 1.23594 -0.184755 1.6655 H11 H 1.20566 0.243819 1.74209 C1 C 0.923072 -0.0435146 0.565179 C2 C 0.962235 -0.062459 0.926173 C3 C 1.05677 -0.00297209 1.16735 C4 C 1.10335 -0.0235475 1.52817 C5 C 1.19948 0.00835819 1.74729 O3 O 0.770306 0.774647 0.739386 O4 O 0.678238 0.417772 0.342956 N2 N 0.735691 0.799682 1.14285 H12 H 0.766944 0.945348 1.14546 H13 H 0.702295 0.924912 1.24389 H14 H 0.784545 0.613312 1.27482 H15 H 0.67246 0.405995 0.800036 H16 H 0.581028 1.09515 0.605764 H17 H 0.541278 0.733003 0.366956 H18 H 0.5671 1.03076 1.01774 H19 H 0.532729 0.65371 0.787078 H20 H 0.400022 0.897391 0.826185 H21 H 0.319644 1.24612 0.645986 H22 H 0.425216 1.29873 1.00898 C6 C 0.711855 0.608173 0.59854 C7 C 0.673608 0.649185 0.79155 C8 C 0.580223 0.852847 0.619496 C9 C 0.533036 0.894737 0.769401 C10 C 0.389354 1.1398 0.778027 S1 S 0.419962 1.11467 0.515969 #END data_LNvaDMet_20 _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 1/2+x,1/2+y,z 3 -x,y,-z 4 1/2-x,1/2+y,-z _cell_length_a 36.6268 _cell_length_b 4.777 _cell_length_c 9.5626 _cell_angle_alpha 90 _cell_angle_beta 116.579 _cell_angle_gamma 90 _cell_volume 1496.32 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.290501 1.25284 0.481429 O2 O 0.322646 0.91369 0.406975 N1 N 0.287479 0.939056 0.694807 H1 H 0.285712 1.15424 0.702539 H2 H 0.291545 0.835923 0.795935 H3 H 0.26032 0.878789 0.601796 H4 H 0.323661 0.644193 0.640306 H5 H 0.368717 0.869154 0.894333 H6 H 0.359566 1.2003 0.806519 H7 H 0.395545 1.05025 0.65046 H8 H 0.404273 0.714016 0.733819 H9 H 0.466181 1.00877 0.869922 H10 H 0.437902 1.25735 0.918532 H11 H 0.446 0.918332 1.00101 C1 C 0.310239 1.02925 0.492591 C2 C 0.322063 0.870685 0.652547 C3 C 0.36311 0.978736 0.785531 C4 C 0.40039 0.935457 0.756799 C5 C 0.439905 1.03539 0.894282 O3 O 0.278078 1.10774 0.973185 O4 O 0.294405 1.45054 0.842418 N2 N 0.300491 1.41975 1.22193 H12 H 0.298879 1.20461 1.23115 H13 H 0.315526 1.51853 1.3292 H14 H 0.270541 1.48742 1.16454 H15 H 0.32188 1.70635 1.102 H16 H 0.363306 1.136 1.21315 H17 H 0.377828 1.38837 1.11454 H18 H 0.382431 1.47905 1.44351 H19 H 0.398721 1.7159 1.33995 H20 H 0.469716 1.74938 1.58988 H21 H 0.500968 1.45578 1.68229 H22 H 0.455086 1.50843 1.69897 C6 C 0.294395 1.33053 0.956132 C7 C 0.321147 1.48036 1.11838 C8 C 0.364627 1.3621 1.19626 C9 C 0.394064 1.49351 1.3557 C10 C 0.469491 1.52947 1.62099 S1 S 0.444242 1.31091 1.44713 #END