data_norgestimate_DFT _audit_creation_date 2015-11-22 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 11.52311 _cell_length_b 16.13044 _cell_length_c 22.24852 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy N1 N 0.369028 0.240953 0.646424 0.08280 Uiso 1.00 O2 O 0.426525 0.279185 0.595040 0.08280 Uiso 1.00 H3 H 0.450594 0.333629 0.608887 0.10760 Uiso 1.00 C4 C 0.372225 0.161450 0.639651 0.02990 Uiso 1.00 C5 C 0.431768 0.120486 0.587857 0.02990 Uiso 1.00 H6 H 0.524979 0.131319 0.592835 0.03890 Uiso 1.00 H7 H 0.407053 0.150691 0.546073 0.03890 Uiso 1.00 C8 C 0.325431 0.111161 0.687731 0.02990 Uiso 1.00 H9 H 0.277358 0.143236 0.722537 0.03890 Uiso 1.00 C10 C 0.350333 0.030474 0.693395 0.02990 Uiso 1.00 C11 C 0.405487 0.028694 0.584769 0.02990 Uiso 1.00 H12 H 0.461150 0.000589 0.550957 0.03890 Uiso 1.00 H13 H 0.316533 0.019071 0.569297 0.03890 Uiso 1.00 C14 C 0.419191 -0.014816 0.645326 0.02990 Uiso 1.00 H15 H 0.511263 -0.012626 0.658767 0.03890 Uiso 1.00 C16 C 0.386492 -0.106976 0.639823 0.02990 Uiso 1.00 H17 H 0.298776 -0.109789 0.620464 0.03890 Uiso 1.00 C18 C 0.380252 -0.149147 0.701838 0.02990 Uiso 1.00 H19 H 0.464319 -0.142369 0.724440 0.03890 Uiso 1.00 C20 C 0.289283 -0.105983 0.740807 0.02990 Uiso 1.00 H21 H 0.204520 -0.111337 0.718887 0.03890 Uiso 1.00 H22 H 0.282294 -0.136083 0.784646 0.03890 Uiso 1.00 C23 C 0.320291 -0.015081 0.750270 0.02990 Uiso 1.00 H24 H 0.396027 -0.012921 0.779987 0.03890 Uiso 1.00 H25 H 0.251896 0.017744 0.774494 0.03890 Uiso 1.00 C26 C 0.468265 -0.152332 0.596194 0.02990 Uiso 1.00 H27 H 0.462825 -0.124033 0.551828 0.03890 Uiso 1.00 H28 H 0.558004 -0.144059 0.611242 0.03890 Uiso 1.00 C29 C 0.439649 -0.244359 0.589798 0.02990 Uiso 1.00 H30 H 0.498974 -0.274841 0.558613 0.03890 Uiso 1.00 H31 H 0.353143 -0.249904 0.570303 0.03890 Uiso 1.00 C32 C 0.440140 -0.286372 0.651247 0.02990 Uiso 1.00 C33 C 0.353550 -0.240467 0.692954 0.02990 Uiso 1.00 H34 H 0.270099 -0.242472 0.669388 0.03890 Uiso 1.00 C35 C 0.381997 -0.373679 0.653685 0.02990 Uiso 1.00 C36 C 0.353700 -0.385326 0.721698 0.02990 Uiso 1.00 H37 H 0.424515 -0.419426 0.742704 0.03890 Uiso 1.00 H38 H 0.275149 -0.421511 0.727771 0.03890 Uiso 1.00 C39 C 0.342479 -0.297029 0.747938 0.02990 Uiso 1.00 H40 H 0.411163 -0.284803 0.780469 0.03890 Uiso 1.00 H41 H 0.260174 -0.288553 0.771235 0.03890 Uiso 1.00 C42 C 0.563287 -0.289030 0.679289 0.08280 Uiso 1.00 H43 H 0.581559 -0.228152 0.698404 0.10760 Uiso 1.00 H44 H 0.563682 -0.331088 0.717520 0.10760 Uiso 1.00 C45 C 0.663931 -0.312332 0.638121 0.08280 Uiso 1.00 H46 H 0.673135 -0.270031 0.600240 0.10760 Uiso 1.00 H47 H 0.655413 -0.374627 0.620345 0.10760 Uiso 1.00 H48 H 0.744959 -0.309687 0.663443 0.10760 Uiso 1.00 O49 O 0.464750 -0.435925 0.631618 0.08280 Uiso 1.00 C50 C 0.442026 0.482543 0.627915 0.08280 Uiso 1.00 O51 O 0.519496 0.437745 0.609351 0.08280 Uiso 1.00 C52 C 0.326618 0.448052 0.647688 0.08280 Uiso 1.00 H53 H 0.340115 0.412640 0.688853 0.10760 Uiso 1.00 H54 H 0.296195 0.404569 0.613863 0.10760 Uiso 1.00 H55 H 0.260501 -0.505467 0.654595 0.10760 Uiso 1.00 C56 C 0.278574 -0.375511 0.615797 0.08280 Uiso 1.00 H57 H 0.118044 -0.375131 0.557755 0.10760 Uiso 1.00 C58 C 0.194676 -0.375215 0.584249 0.08280 Uiso 1.00 N59 N 0.356037 -0.034504 0.429703 0.08280 Uiso 1.00 O60 O 0.435157 -0.086170 0.395379 0.08280 Uiso 1.00 H61 H 0.426363 -0.141999 0.411795 0.10760 Uiso 1.00 C62 C 0.370306 0.042323 0.415912 0.02990 Uiso 1.00 C63 C 0.457615 0.073138 0.371334 0.02990 Uiso 1.00 H64 H 0.531979 0.031714 0.370775 0.03890 Uiso 1.00 H65 H 0.418374 0.061219 0.326640 0.03890 Uiso 1.00 C66 C 0.293206 0.102058 0.443539 0.02990 Uiso 1.00 H67 H 0.225091 0.077351 0.471878 0.03890 Uiso 1.00 C68 C 0.298441 0.183453 0.432260 0.02990 Uiso 1.00 C69 C 0.493735 0.161910 0.384716 0.02990 Uiso 1.00 H70 H 0.543787 0.163514 0.426478 0.03890 Uiso 1.00 H71 H 0.552011 0.183430 0.349424 0.03890 Uiso 1.00 C72 C 0.389909 0.220275 0.391056 0.02990 Uiso 1.00 H73 H 0.348971 0.226694 0.346532 0.03890 Uiso 1.00 C74 C 0.427740 0.308300 0.410050 0.02990 Uiso 1.00 H75 H 0.475592 0.302617 0.452491 0.03890 Uiso 1.00 C76 C 0.321597 0.363549 0.423240 0.02990 Uiso 1.00 H77 H 0.266156 0.364205 0.383132 0.03890 Uiso 1.00 C78 C 0.250470 0.325580 0.474097 0.02990 Uiso 1.00 H79 H 0.304176 0.320659 0.514343 0.03890 Uiso 1.00 H80 H 0.176789 0.365487 0.485092 0.03890 Uiso 1.00 C81 C 0.205904 0.240253 0.455822 0.02990 Uiso 1.00 H82 H 0.141627 0.248318 0.420170 0.03890 Uiso 1.00 H83 H 0.159883 0.210297 0.492786 0.03890 Uiso 1.00 C84 C 0.509755 0.347212 0.363441 0.02990 Uiso 1.00 H85 H 0.589995 0.311529 0.360670 0.03890 Uiso 1.00 H86 H 0.469319 0.342893 0.318994 0.03890 Uiso 1.00 C87 C 0.541951 0.437399 0.377030 0.02990 Uiso 1.00 H88 H 0.599258 0.460981 0.342002 0.03890 Uiso 1.00 H89 H 0.591933 0.439749 0.418625 0.03890 Uiso 1.00 C90 C 0.433696 0.490706 0.385272 0.02990 Uiso 1.00 C91 C 0.361172 0.451639 0.436600 0.02990 Uiso 1.00 H92 H 0.419944 0.448265 0.475324 0.03890 Uiso 1.00 C93 C 0.452665 0.578930 0.412989 0.02990 Uiso 1.00 C94 C 0.333120 0.600512 0.441842 0.02990 Uiso 1.00 H95 H 0.285227 0.641535 0.411979 0.03890 Uiso 1.00 H96 H 0.345264 0.633643 0.483764 0.03890 Uiso 1.00 C97 C 0.269779 0.517223 0.451441 0.02990 Uiso 1.00 H98 H 0.194564 0.511780 0.421836 0.03890 Uiso 1.00 H99 H 0.237991 0.511857 0.497364 0.03890 Uiso 1.00 C100 C 0.362368 0.498743 0.326365 0.08280 Uiso 1.00 H101 H 0.308658 0.443569 0.321333 0.10760 Uiso 1.00 H102 H 0.301178 0.549965 0.330806 0.10760 Uiso 1.00 C103 C 0.431185 0.510354 0.268360 0.08280 Uiso 1.00 H104 H 0.372454 0.524910 0.231427 0.10760 Uiso 1.00 H105 H 0.492662 0.561106 0.271748 0.10760 Uiso 1.00 H106 H 0.479100 0.454888 0.255584 0.10760 Uiso 1.00 O107 O 0.482679 0.635949 0.362777 0.08280 Uiso 1.00 C108 C 0.483779 0.717886 0.371060 0.08280 Uiso 1.00 O109 O 0.461340 0.750959 0.419077 0.08280 Uiso 1.00 C110 C 0.513575 0.764310 0.314584 0.08280 Uiso 1.00 H111 H 0.437260 0.798386 0.299577 0.10760 Uiso 1.00 H112 H 0.541745 0.722772 0.279064 0.10760 Uiso 1.00 H113 H 0.580631 0.809568 0.324904 0.10760 Uiso 1.00 C114 C 0.547692 0.581111 0.455903 0.08280 Uiso 1.00 H115 H 0.699662 0.580115 0.520409 0.10760 Uiso 1.00 C116 C 0.627370 0.581501 0.490256 0.08280 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type N1 O2 1.456 . S N1 C4 1.287 . S O2 H3 0.972 . S C4 C5 1.495 . S C4 C8 1.446 . S C5 H6 1.095 1_655 S C5 H7 1.088 . S C5 C11 1.515 . S H6 C5 1.095 1_455 S C8 H9 1.084 . S C8 C10 1.339 . S C10 C14 1.519 . S C10 C23 1.504 . S C11 H12 1.087 . S C11 H13 1.092 . S C11 C14 1.526 . S C14 H15 1.103 1_655 S C14 C16 1.540 . S H15 C14 1.103 1_455 S C16 H17 1.099 . S C16 C18 1.540 . S C16 C26 1.539 . S C18 H19 1.097 . S C18 C20 1.527 . S C18 C33 1.515 . S C20 H21 1.095 . S C20 H22 1.092 . S C20 C23 1.523 . S C23 H24 1.094 . S C23 H25 1.091 . S C26 H27 1.090 . S C26 H28 1.095 1_655 S C26 C29 1.530 . S H28 C26 1.095 1_455 S C29 H30 1.091 . S C29 H31 1.091 . S C29 C32 1.527 . S C32 C33 1.549 . S C32 C35 1.563 . S C32 C42 1.552 1_655 S C33 H34 1.095 . S C33 C39 1.530 . S C35 C36 1.562 . S C35 O49 1.469 . S C35 C56 1.459 . S C36 H37 1.089 . S C36 H38 1.085 . S C36 C39 1.541 . S C39 H40 1.089 . S C39 H41 1.089 . S C42 C32 1.552 1_455 S C42 H43 1.091 . S C42 H44 1.089 . S C42 C45 1.526 . S C45 H46 1.091 . S C45 H47 1.088 . S C45 H48 1.093 . S O49 C50 1.343 1_545 S C50 O49 1.343 1_565 S C50 O51 1.218 1_655 S C50 C52 1.505 . S O51 C50 1.218 1_455 S C52 H53 1.088 . S C52 H54 1.089 . S C52 H55 1.075 . S C56 C58 1.194 . S H57 C58 1.063 . S N59 O60 1.456 . S N59 C62 1.287 1_565 S O60 H61 0.978 . S C62 N59 1.287 1_545 S C62 C63 1.498 . S C62 C66 1.447 . S C63 H64 1.087 1_455 S C63 H65 1.093 . S C63 C69 1.522 . S H64 C63 1.087 1_655 S C66 H67 1.083 . S C66 C68 1.337 . S C68 C72 1.517 . S C68 C81 1.500 . S C69 H70 1.094 1_455 S C69 H71 1.090 1_455 S C69 C72 1.530 . S H70 C69 1.094 1_655 S H71 C69 1.090 1_655 S C72 H73 1.102 . S C72 C74 1.545 . S C74 H75 1.097 . S C74 C76 1.542 . S C74 C84 1.536 1_455 S C76 H77 1.098 . S C76 C78 1.525 . S C76 C91 1.521 . S C78 H79 1.091 . S C78 H80 1.093 . S C78 C81 1.523 . S C81 H82 1.092 . S C81 H83 1.092 . S C84 C74 1.536 1_655 S C84 H85 1.091 . S C84 H86 1.096 1_655 S C84 C87 1.532 . S H86 C84 1.096 1_455 S C87 H88 1.089 . S C87 H89 1.090 . S C87 C90 1.525 1_655 S C90 C87 1.525 1_455 S C90 C91 1.548 . S C90 C93 1.567 . S C90 C100 1.553 . S C91 H92 1.097 . S C91 C97 1.528 . S C93 C94 1.561 . S C93 O107 1.488 . S C93 C114 1.453 1_455 S C94 H95 1.086 . S C94 H96 1.084 . S C94 C97 1.542 . S C97 H98 1.091 . S C97 H99 1.086 . S C100 H101 1.090 . S C100 H102 1.091 . S C100 C103 1.528 . S C103 H104 1.089 . S C103 H105 1.085 . S C103 H106 1.089 . S O107 C108 1.336 . S C108 O109 1.222 . S C108 C110 1.503 1_455 S C110 C108 1.503 1_655 S C110 H111 1.090 1_655 S C110 H112 1.088 . S C110 H113 1.090 . S H111 C110 1.090 1_455 S C114 C93 1.453 1_655 S C114 C116 1.194 . S H115 C116 1.069 . S