# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Marcus Neumann' _publ_contact_author_email MARCUS.NEUMANN@AVMATSIM.EU _publ_section_title ; Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol? ; loop_ _publ_author_name 'Marcus Neumann' 'Marc-Antoine Perrin' #END # Attachment 'structure_6.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_150 _database_code_depnum_ccdc_archive 'CCDC 716555' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 11.628024 _cell_length_b 8.594619 _cell_length_c 14.653431 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.309904 0.321287 0.017685 C1_0 C -0.355524 0.451950 -0.026346 C2_0 C -0.199988 0.330320 0.056310 N3_0 N -0.380958 0.188241 0.026342 C4_0 C -0.294425 0.590933 -0.029307 H5_0 H -0.439098 0.445273 -0.059434 C6_0 C -0.139205 0.469721 0.054086 H7_0 H -0.163862 0.230354 0.091121 C8_0 C -0.348656 0.037406 0.029215 H9_0 H -0.467830 0.210189 0.027402 C10_0 C -0.186985 0.602140 0.013365 H11_0 H -0.330105 0.690687 -0.065175 H12_0 H -0.055975 0.478064 0.087618 C13_0 C -0.444315 -0.077867 0.043545 O14_0 O -0.245585 -0.004103 0.020131 O15_0 O -0.127725 0.739872 0.016724 H16_0 H -0.523630 -0.023123 0.067376 H17_0 H -0.463023 -0.137634 -0.020920 H18_0 H -0.416698 -0.165378 0.093277 H19_0 H -0.182179 0.832455 0.014670 H17_1 H -0.228144 0.534303 0.263760 C13_1 C -0.313085 0.578461 0.244998 C8_1 C -0.408728 0.467276 0.267483 H16_1 H -0.327875 0.690551 0.278116 H18_1 H -0.313645 0.597652 0.170797 N3_1 N -0.377296 0.316690 0.275813 O14_1 O -0.511632 0.510740 0.274453 C0_1 C -0.449612 0.184662 0.282329 H9_1 H -0.290647 0.292875 0.275589 C1_1 C -0.406260 0.052857 0.326681 C2_1 C -0.558178 0.177056 0.241039 C4_1 C -0.467922 -0.085777 0.326498 H5_1 H -0.324645 0.059318 0.362890 C6_1 C -0.619645 0.038007 0.240622 H7_1 H -0.592807 0.278287 0.206484 C10_1 C -0.573536 -0.095818 0.280984 H11_1 H -0.435170 -0.185890 0.363679 H12_1 H -0.702023 0.031084 0.205637 O15_1 O -0.632339 -0.233281 0.274712 H19_1 H -0.577818 -0.324954 0.278466 # Attachment 'structure_1.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_1 _database_code_depnum_ccdc_archive 'CCDC 732879' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.972356 _cell_length_b 9.147506 _cell_length_c 12.811115 _cell_angle_alpha 90.000000 _cell_angle_beta 66.138012 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.857047 0.851951 -0.062322 C1_0 C -0.752429 0.845074 0.010694 C2_0 C -1.037774 0.767123 -0.037307 N3_0 N -0.795219 0.942442 -0.159675 C4_0 C -0.825060 0.752309 0.104860 H5_0 H -0.615045 0.912019 -0.005656 C6_0 C -1.109853 0.674328 0.056543 H7_0 H -1.122030 0.774459 -0.092500 C8_0 C -0.608823 1.008083 -0.217895 H9_0 H -0.903590 0.951596 -0.194914 C10_0 C -1.002503 0.664873 0.128095 H11_0 H -0.744199 0.750062 0.161841 H12_0 H -1.249011 0.608162 0.073941 C13_0 C -0.594870 1.097408 -0.319409 O14_0 O -0.456579 0.997551 -0.189471 O15_0 O -1.063963 0.572721 0.219888 H16_0 H -0.449727 1.071677 -0.393270 H17_0 H -0.729701 1.080925 -0.341239 H18_0 H -0.585612 1.213665 -0.300833 H19_0 H -1.211855 0.535210 0.242988 #END # Attachment 'structure_10.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_2 _database_code_depnum_ccdc_archive 'CCDC 732880' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 17.373645 _cell_length_b 7.198512 _cell_length_c 11.622952 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.334849 0.517107 0.902986 C1_0 C 0.333227 0.439631 1.013607 C2_0 C 0.266002 0.580583 0.854323 N3_0 N 0.401164 0.530861 0.833134 C4_0 C 0.263591 0.421799 1.072285 H5_0 H 0.386283 0.391952 1.052858 C6_0 C 0.196923 0.565277 0.913374 H7_0 H 0.266839 0.644987 0.769620 C8_0 C 0.476282 0.525211 0.862915 H9_0 H 0.390074 0.539841 0.746561 C10_0 C 0.194771 0.483739 1.022726 H11_0 H 0.262292 0.357958 1.157106 H12_0 H 0.144541 0.621137 0.875939 C13_0 C 0.531564 0.547063 0.763949 O14_0 O 0.498410 0.503079 0.964976 O15_0 O 0.127556 0.467989 1.083107 H16_0 H 0.579006 0.637730 0.790204 H17_0 H 0.555091 0.410445 0.740875 H18_0 H 0.503826 0.604322 0.687323 H19_0 H 0.081778 0.483526 1.030347 H11_1 H 0.255975 0.147385 0.906883 C4_1 C 0.259374 0.082071 0.822621 C1_1 C 0.329466 0.076720 0.764309 C10_1 C 0.192875 0.007003 0.773114 C0_1 C 0.333590 -0.000732 0.653877 H5_1 H 0.380555 0.136465 0.803004 C6_1 C 0.197713 -0.076396 0.664722 O15_1 O 0.124702 0.014620 0.832365 C2_1 C 0.267000 -0.077390 0.605383 N3_1 N 0.400322 -0.002308 0.584427 H12_1 H 0.147570 -0.142866 0.627219 H19_1 H 0.079693 -0.012957 0.779625 H7_1 H 0.269510 -0.140825 0.520572 C8_1 C 0.474998 0.016964 0.614135 H9_1 H 0.390019 -0.014851 0.497771 C13_1 C 0.530722 0.008092 0.514926 O14_1 O 0.496997 0.041165 0.716179 H16_1 H 0.553732 0.147766 0.498890 H17_1 H 0.579033 -0.082441 0.537441 H18_1 H 0.504571 -0.042081 0.435368 #END # Attachment 'structure_100.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_3 _database_code_depnum_ccdc_archive 'CCDC 732881' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.059093 _cell_length_b 8.680836 _cell_length_c 11.602782 _cell_angle_alpha 90.000000 _cell_angle_beta 78.023086 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.638453 0.325291 -0.207159 C1_0 C -0.674534 0.459731 -0.245505 C2_0 C -0.601213 0.331031 -0.106258 N3_0 N -0.636919 0.192866 -0.278668 C4_0 C -0.670762 0.598510 -0.187281 H5_0 H -0.706689 0.455229 -0.321227 C6_0 C -0.596964 0.470512 -0.048255 H7_0 H -0.573388 0.227561 -0.075172 C8_0 C -0.640695 0.042829 -0.247394 H9_0 H -0.635207 0.215347 -0.366041 C10_0 C -0.629862 0.606105 -0.089608 H11_0 H -0.701450 0.700932 -0.215866 H12_0 H -0.567105 0.474761 0.029380 C13_0 C -0.635140 -0.068030 -0.348545 O14_0 O -0.649720 -0.001134 -0.142427 O15_0 O -0.622769 0.742534 -0.032965 H16_0 H -0.702523 -0.118113 -0.345483 H17_0 H -0.613289 -0.012878 -0.434401 H18_0 H -0.588051 -0.161154 -0.339659 H19_0 H -0.636715 0.832618 -0.081840 H17_1 H -0.807129 0.120405 -0.053534 C13_1 C -0.876306 0.073957 -0.028260 C8_1 C -0.879795 -0.036825 0.072522 H16_1 H -0.923201 0.169621 -0.000225 H18_1 H -0.892829 0.020088 -0.106283 N3_1 N -0.883456 -0.187147 0.043071 O14_1 O -0.877712 0.007102 0.175052 C0_1 C -0.883428 -0.319841 0.113929 H9_1 H -0.881822 -0.210103 -0.044216 C1_1 C -0.847246 -0.454337 0.056079 C2_1 C -0.920880 -0.325818 0.234914 C4_1 C -0.848441 -0.592090 0.116942 H5_1 H -0.816314 -0.450665 -0.037293 C6_1 C -0.923556 -0.465080 0.295528 H7_1 H -0.949601 -0.222708 0.280986 C10_1 C -0.888084 -0.599662 0.236995 H11_1 H -0.817045 -0.693725 0.071397 H12_1 H -0.954760 -0.469739 0.388819 O15_1 O -0.891265 -0.735480 0.297751 H19_1 H -0.884047 -0.826369 0.241901 #END # Attachment 'structure_101.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_4 _database_code_depnum_ccdc_archive 'CCDC 732882' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 11.614972 _cell_length_b 8.650145 _cell_length_c 14.766694 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.439378 0.076469 0.471570 C1_0 C -0.329101 0.084122 0.433512 C2_0 C -0.485875 0.208839 0.511812 N3_0 N -0.509682 -0.056838 0.467166 C4_0 C -0.269316 0.223414 0.432132 H5_0 H -0.291661 -0.018811 0.403689 C6_0 C -0.425764 0.347773 0.511064 H7_0 H -0.569346 0.203389 0.545085 C8_0 C -0.477238 -0.206604 0.465092 H9_0 H -0.596799 -0.035850 0.466753 C10_0 C -0.318142 0.357503 0.468725 H11_0 H -0.184735 0.230182 0.400762 H12_0 H -0.462389 0.448748 0.544079 C13_0 C -0.574602 -0.321045 0.459404 O14_0 O -0.373687 -0.248226 0.469505 O15_0 O -0.258811 0.493894 0.463312 H16_0 H -0.654695 -0.269153 0.435254 H17_0 H -0.549755 -0.417104 0.415351 H18_0 H -0.591828 -0.368094 0.527119 H19_0 H -0.312349 0.586321 0.469085 H17_1 H -0.217030 -0.085558 0.272411 C13_1 C -0.188626 -0.183640 0.231415 C8_1 C -0.285989 -0.297210 0.221299 H16_1 H -0.111794 -0.236069 0.261138 H18_1 H -0.164137 -0.139919 0.164358 N3_1 N -0.253413 -0.446683 0.215398 O14_1 O -0.389412 -0.255165 0.216935 C0_1 C -0.324016 -0.579527 0.210276 H9_1 H -0.166180 -0.467505 0.215335 C1_1 C -0.434557 -0.586551 0.248100 C2_1 C -0.277740 -0.712413 0.170174 C4_1 C -0.494524 -0.725667 0.249680 H5_1 H -0.471889 -0.483410 0.277781 C6_1 C -0.338135 -0.851227 0.171364 H7_1 H -0.194591 -0.706626 0.136310 C10_1 C -0.445748 -0.860335 0.213741 H11_1 H -0.579197 -0.731912 0.280935 H12_1 H -0.302177 -0.952448 0.138215 O15_1 O -0.505054 -0.996286 0.220494 H19_1 H -0.451950 -1.088828 0.215065 #END # Attachment 'structure_102.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_5 _database_code_depnum_ccdc_archive 'CCDC 732883' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.139812 _cell_length_b 8.697158 _cell_length_c 11.494801 _cell_angle_alpha 90.000000 _cell_angle_beta 72.925975 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.310238 0.182049 -0.735256 C1_0 C -0.289485 0.051064 -0.798085 C2_0 C -0.330413 0.172703 -0.609305 N3_0 N -0.310511 0.314842 -0.805854 C4_0 C -0.289792 -0.087268 -0.737689 H5_0 H -0.272493 0.058533 -0.895262 C6_0 C -0.331025 0.033327 -0.548831 H7_0 H -0.346899 0.272528 -0.559293 C8_0 C -0.313978 0.464276 -0.772366 H9_0 H -0.307597 0.292629 -0.895598 C10_0 C -0.311497 -0.098493 -0.612765 H11_0 H -0.272416 -0.186553 -0.786954 H12_0 H -0.348103 0.025456 -0.451681 C13_0 C -0.308827 0.576461 -0.875352 O14_0 O -0.319648 0.507627 -0.664680 O15_0 O -0.313897 -0.235316 -0.551918 H16_0 H -0.331221 0.674609 -0.844229 H17_0 H -0.274038 0.619048 -0.903152 H18_0 H -0.315608 0.525512 -0.955085 H19_0 H -0.313305 -0.326082 -0.607727 N3_1 N -0.435795 0.183641 -0.644344 C0_1 C -0.435601 0.316406 -0.715599 C8_1 C -0.434640 0.033960 -0.676132 H9_1 H -0.436290 0.206660 -0.556299 C1_1 C -0.415764 0.324384 -0.841588 C2_1 C -0.454663 0.449099 -0.652590 C13_1 C -0.436682 -0.077492 -0.574270 O14_1 O -0.432840 -0.009874 -0.781586 C4_1 C -0.414254 0.463900 -0.902442 H5_1 H -0.400239 0.223219 -0.891561 C6_1 C -0.453733 0.587373 -0.713253 H7_1 H -0.470386 0.443081 -0.554735 H16_1 H -0.430177 -0.023848 -0.495186 H17_1 H -0.470311 -0.129265 -0.543898 H18_1 H -0.412455 -0.170342 -0.607544 C10_1 C -0.432852 0.596668 -0.838601 H11_1 H -0.397488 0.470734 -0.999801 H12_1 H -0.470003 0.688236 -0.664018 O15_1 O -0.430763 0.733142 -0.899926 H19_1 H -0.433888 0.823998 -0.842663 #END # Attachment 'structure_103.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_6 _database_code_depnum_ccdc_archive 'CCDC 732884' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.695239 _cell_length_b 8.697460 _cell_length_c 11.483048 _cell_angle_alpha 90.000000 _cell_angle_beta 115.103943 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.435677 1.184014 0.587138 C1_0 C 0.415824 1.176138 0.673584 C2_0 C 0.454672 1.051185 0.561988 N3_0 N 0.435940 1.316755 0.516301 C4_0 C 0.414233 1.036585 0.731298 H5_0 H 0.400331 1.277412 0.692661 C6_0 C 0.453664 0.912879 0.620663 H7_0 H 0.470395 1.057140 0.495446 C8_0 C 0.434742 1.466418 0.545685 H9_0 H 0.436422 1.293646 0.429157 C10_0 C 0.432774 0.903696 0.704409 H11_0 H 0.397453 1.029836 0.795241 H12_0 H 0.469914 0.811920 0.603822 C13_0 C 0.436856 1.577778 0.447874 O14_0 O 0.432848 1.510310 0.647506 O15_0 O 0.430655 0.767182 0.761502 H16_0 H 0.430452 1.524027 0.355765 H17_0 H 0.412427 1.670474 0.432129 H18_0 H 0.470641 1.629756 0.485303 H19_0 H 0.433819 0.676357 0.710454 N3_1 N 0.310327 1.184668 0.427841 C0_1 C 0.310135 1.317431 0.356740 C8_1 C 0.313893 1.035239 0.401518 H9_1 H 0.307358 1.207001 0.511739 C1_1 C 0.289463 1.448615 0.378365 C2_1 C 0.330283 1.326622 0.270893 C13_1 C 0.308556 0.923177 0.494062 O14_1 O 0.319778 0.991787 0.305438 C4_1 C 0.289822 1.586954 0.318647 H5_1 H 0.272489 1.441278 0.441754 C6_1 C 0.330953 1.466026 0.211703 H7_1 H 0.346727 1.226662 0.253667 H16_1 H 0.331141 0.825136 0.508413 H17_1 H 0.273594 0.880451 0.451506 H18_1 H 0.315179 0.974269 0.587328 C10_1 C 0.311506 1.598010 0.236888 H11_1 H 0.272481 1.686377 0.333348 H12_1 H 0.348031 1.473772 0.148553 O15_1 O 0.313964 1.734858 0.180935 H19_1 H 0.313397 1.825567 0.235708 #END # Attachment 'structure_104.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_7 _database_code_depnum_ccdc_archive 'CCDC 732885' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.759047 _cell_length_b 8.646489 _cell_length_c 11.590604 _cell_angle_alpha 90.000000 _cell_angle_beta 112.462046 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.870877 0.675056 -0.873585 C1_0 C -0.908410 0.667778 -1.004150 C2_0 C -0.830885 0.542307 -0.805650 N3_0 N -0.875682 0.808136 -0.805495 C4_0 C -0.909701 0.528403 -1.064669 H5_0 H -0.938019 0.770988 -1.057450 C6_0 C -0.831658 0.403269 -0.866130 H7_0 H -0.797798 0.547569 -0.704430 C8_0 C -0.878365 0.958012 -0.839054 H9_0 H -0.876050 0.786700 -0.718440 C10_0 C -0.873670 0.393904 -0.996371 H11_0 H -0.940747 0.521866 -1.165984 H12_0 H -0.798814 0.302011 -0.811853 C13_0 C -0.884371 1.071921 -0.744307 O14_0 O -0.874165 1.000073 -0.940572 O15_0 O -0.879184 0.257400 -1.058586 H16_0 H -0.909461 1.019545 -0.677533 H17_0 H -0.815678 1.118277 -0.690511 H18_0 H -0.928584 1.168552 -0.792193 H19_0 H -0.873991 0.165047 -1.001997 H9_1 H -0.627534 0.716725 -0.852771 N3_1 N -0.627419 0.696000 -0.940148 C0_1 C -0.632217 0.829045 -1.013193 C8_1 C -0.621348 0.546636 -0.969839 C1_1 C -0.594393 0.835819 -1.104579 C2_1 C -0.672213 0.962325 -0.987262 C13_1 C -0.612013 0.432493 -0.867754 O14_1 O -0.625059 0.504930 -1.075564 C4_1 C -0.592427 0.975034 -1.163549 H5_1 H -0.565143 0.732233 -1.127149 C6_1 C -0.670770 1.101162 -1.046995 H7_1 H -0.706330 0.956780 -0.921525 H16_1 H -0.679892 0.385224 -0.882105 H17_1 H -0.585160 0.485139 -0.775045 H18_1 H -0.568011 0.336736 -0.872062 C10_1 C -0.628144 1.110058 -1.132897 H11_1 H -0.561228 0.980938 -1.232477 H12_1 H -0.704045 1.202591 -1.028116 O15_1 O -0.621118 1.246045 -1.188593 H19_1 H -0.626707 1.338701 -1.138260 #END # Attachment 'structure_105.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_8 _database_code_depnum_ccdc_archive 'CCDC 732886' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.880105 _cell_length_b 8.678994 _cell_length_c 11.565332 _cell_angle_alpha 90.000000 _cell_angle_beta 84.282018 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.310277 0.319280 0.702998 C1_0 C 0.289715 0.450793 0.661995 C2_0 C 0.329865 0.328006 0.807965 N3_0 N 0.310999 0.186568 0.632080 C4_0 C 0.289713 0.589062 0.722273 H5_0 H 0.273094 0.443792 0.582576 C6_0 C 0.330160 0.467300 0.867991 H7_0 H 0.346179 0.227751 0.840638 C8_0 C 0.314421 0.036730 0.661692 H9_0 H 0.308093 0.208800 0.545921 C10_0 C 0.310882 0.599677 0.824603 H11_0 H 0.272516 0.688800 0.691206 H12_0 H 0.346938 0.474800 0.947166 C13_0 C 0.309863 -0.075464 0.564220 O14_0 O 0.319654 -0.006822 0.762998 O15_0 O 0.313048 0.736563 0.883007 H16_0 H 0.317144 -0.024027 0.478146 H17_0 H 0.332249 -0.173726 0.572421 H18_0 H 0.275059 -0.118313 0.571567 H19_0 H 0.312814 0.827347 0.827983 H9_1 H 0.435832 0.287626 0.740307 N3_1 N 0.435143 0.308805 0.653031 C0_1 C 0.435576 0.175414 0.582741 C8_1 C 0.433946 0.458194 0.621112 C1_1 C 0.454588 0.042228 0.625458 C2_1 C 0.416373 0.167946 0.477295 C13_1 C 0.433648 0.571748 0.719724 O14_1 O 0.433685 0.500549 0.517280 C4_1 C 0.454293 -0.095772 0.565154 H5_1 H 0.470150 0.047774 0.706507 C6_1 C 0.415311 0.028605 0.417713 H7_1 H 0.400972 0.269454 0.443632 H16_1 H 0.426450 0.518842 0.805192 H17_1 H 0.466758 0.627125 0.716633 H18_1 H 0.408827 0.662064 0.708906 C10_1 C 0.433885 -0.104614 0.461676 H11_1 H 0.471038 -0.196353 0.596244 H12_1 H 0.398807 0.022220 0.338071 O15_1 O 0.431938 -0.240628 0.402283 H19_1 H 0.435287 -0.332255 0.455135 #END # Attachment 'structure_106.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_9 _database_code_depnum_ccdc_archive 'CCDC 732887' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n n a' _symmetry_Int_Tables_number 52 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x+1/2,y+1/2,-z+1/2 4 x,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x+1/2,-y+1/2,z+1/2 8 -x,y+1/2,z+1/2 _cell_length_a 11.679546 _cell_length_b 28.746128 _cell_length_c 8.652500 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 1.030757 0.320476 0.326133 C1_0 C 0.917774 0.304135 0.330483 C2_0 C 1.079157 0.338493 0.461543 N3_0 N 1.101706 0.316392 0.194508 C4_0 C 0.858487 0.302557 0.469830 H5_0 H 0.878187 0.291537 0.225253 C6_0 C 1.019298 0.337316 0.600342 H7_0 H 1.163690 0.354296 0.457753 C8_0 C 1.070038 0.311918 0.045068 H9_0 H 1.188170 0.315363 0.216653 C10_0 C 0.909736 0.317621 0.607193 H11_0 H 0.772169 0.288507 0.473566 H12_0 H 1.056724 0.352490 0.703587 C13_0 C 1.165240 0.299887 -0.065196 O14_0 O 0.968434 0.316811 0.000574 O15_0 O 0.850887 0.313446 0.742755 H16_0 H 1.245547 0.291611 -0.006495 H17_0 H 1.137633 0.270043 -0.134794 H18_0 H 1.181165 0.329072 -0.143556 H19_0 H 0.904059 0.315807 0.834881 H17_1 H 0.931753 0.412702 0.366972 C13_1 C 0.916039 0.445769 0.426830 C8_1 C 0.817493 0.440178 0.537192 H16_1 H 0.995567 0.455360 0.485291 H18_1 H 0.894441 0.472156 0.340334 N3_1 N 0.846986 0.435513 0.687402 O14_1 O 0.715128 0.439401 0.492346 C0_1 C 0.775599 0.432585 0.819005 H9_1 H 0.933125 0.435219 0.710990 C1_1 C 0.663570 0.449811 0.823517 C2_1 C 0.823673 0.414339 0.954136 C4_1 C 0.604100 0.451346 0.962717 H5_1 H 0.624416 0.463130 0.719021 C6_1 C 0.764132 0.415737 1.092995 H7_1 H 0.908429 0.398694 0.951403 C10_1 C 0.655136 0.435885 1.099653 H11_1 H 0.517909 0.465592 0.965993 H12_1 H 0.802637 0.401133 1.196581 O15_1 O 0.596908 0.440460 1.236474 H19_1 H 0.651371 0.438410 1.327555 #END # Attachment 'structure_107.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_10 _database_code_depnum_ccdc_archive 'CCDC 732888' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.765902 _cell_length_b 8.659052 _cell_length_c 11.519520 _cell_angle_alpha 90.000000 _cell_angle_beta 107.102553 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.875266 0.927410 -0.173146 C1_0 C -0.917484 0.795683 -0.146275 C2_0 C -0.832610 0.918817 -0.263947 N3_0 N -0.876885 1.060318 -0.102434 C4_0 C -0.916069 0.657561 -0.206712 H5_0 H -0.953130 0.802650 -0.078590 C6_0 C -0.829805 0.779264 -0.323279 H7_0 H -0.799808 1.019847 -0.286223 C8_0 C -0.877065 1.210607 -0.133579 H9_0 H -0.880455 1.037560 -0.016376 C10_0 C -0.870442 0.647027 -0.293891 H11_0 H -0.951951 0.558006 -0.188263 H12_0 H -0.793611 0.770913 -0.390308 C13_0 C -0.891062 1.321794 -0.040295 O14_0 O -0.869149 1.254207 -0.233830 O15_0 O -0.865125 0.510237 -0.350947 H16_0 H -0.851654 1.426142 -0.038122 H17_0 H -0.961507 1.355224 -0.067376 H18_0 H -0.874469 1.272587 0.051030 H19_0 H -0.871872 0.419164 -0.298913 H9_1 H -0.618375 0.960399 -0.144856 N3_1 N -0.619184 0.938910 -0.057407 C0_1 C -0.624285 1.072154 0.011220 C8_1 C -0.619496 0.789089 -0.025356 C1_1 C -0.662697 1.204298 -0.052779 C2_1 C -0.588050 1.080600 0.137478 C13_1 C -0.611103 0.675610 -0.120400 O14_1 O -0.627048 0.746985 0.075621 C4_1 C -0.663823 1.342979 0.007350 H5_1 H -0.692812 1.198732 -0.150606 C6_1 C -0.587985 1.220131 0.197588 H7_1 H -0.557300 0.979591 0.188224 H16_1 H -0.585496 0.728784 -0.189275 H17_1 H -0.676506 0.626621 -0.166879 H18_1 H -0.567187 0.581028 -0.076728 C10_1 C -0.624803 1.353106 0.133007 H11_1 H -0.695176 1.443939 -0.043423 H12_1 H -0.556651 1.227419 0.295107 O15_1 O -0.621577 1.489747 0.193862 H19_1 H -0.627525 1.581957 0.137373 #END # Attachment 'structure_108.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_11 _database_code_depnum_ccdc_archive 'CCDC 732889' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.453763 _cell_length_b 8.644281 _cell_length_c 11.631102 _cell_angle_alpha 90.000000 _cell_angle_beta 104.273967 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.181745 1.171215 0.792971 C1_0 C 0.163787 1.036360 0.732973 C2_0 C 0.198833 1.165692 0.916263 N3_0 N 0.185272 1.303742 0.724412 C4_0 C 0.164906 0.897026 0.793358 H5_0 H 0.148271 1.040035 0.638209 C6_0 C 0.200790 1.025785 0.976452 H7_0 H 0.211715 1.270319 0.964198 C8_0 C 0.187990 1.453892 0.758004 H9_0 H 0.186463 1.282371 0.638227 C10_0 C 0.184816 0.889342 0.915444 H11_0 H 0.149856 0.794300 0.745526 H12_0 H 0.215860 1.021003 1.071428 C13_0 C 0.196712 1.565841 0.666977 O14_0 O 0.183478 1.496573 0.857694 O15_0 O 0.188164 0.753480 0.977174 H16_0 H 0.217004 1.662614 0.712015 H17_0 H 0.214214 1.511294 0.605951 H18_0 H 0.164351 1.611449 0.613995 H19_0 H 0.185354 0.660611 0.922330 H9_1 H 0.063641 1.216438 0.827398 N3_1 N 0.063469 1.195187 0.914329 C0_1 C 0.065902 1.327936 0.986658 C8_1 C 0.060435 1.045550 0.944638 C1_1 C 0.086045 1.460960 0.953748 C2_1 C 0.046830 1.334771 1.084555 C13_1 C 0.056078 0.931806 0.844469 O14_1 O 0.062069 1.003338 1.049005 C4_1 C 0.085318 1.599718 1.013771 H5_1 H 0.103008 1.455499 0.881661 C6_1 C 0.045932 1.473847 1.144039 H7_1 H 0.031981 1.231416 1.111981 H16_1 H 0.042637 0.984577 0.757526 H17_1 H 0.034616 0.835215 0.857420 H18_1 H 0.089665 0.885469 0.844961 C10_1 C 0.063967 1.608683 1.107259 H11_1 H 0.101830 1.701190 0.988638 H12_1 H 0.030217 1.479904 1.218369 O15_1 O 0.060541 1.744780 1.164236 H19_1 H 0.063178 1.837116 1.112668 #END # Attachment 'structure_109.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_12 _database_code_depnum_ccdc_archive 'CCDC 732890' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 29.845605 _cell_length_b 8.628323 _cell_length_c 11.624413 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.567436 0.184446 0.721964 C1_0 C 0.549124 0.178868 0.832846 C2_0 C 0.586801 0.050357 0.675872 N3_0 N 0.564256 0.316001 0.649762 C4_0 C 0.547925 0.039747 0.893320 H5_0 H 0.534676 0.282451 0.870266 C6_0 C 0.585632 -0.088421 0.736481 H7_0 H 0.603366 0.054867 0.592529 C8_0 C 0.559156 0.465999 0.680395 H9_0 H 0.564502 0.291984 0.563207 C10_0 C 0.564666 -0.096392 0.844039 H11_0 H 0.533008 0.035681 0.978639 H12_0 H 0.601693 -0.190823 0.701027 C13_0 C 0.549913 0.576931 0.583541 O14_0 O 0.561375 0.510162 0.783333 O15_0 O 0.560414 -0.233562 0.902263 H16_0 H 0.518817 0.639872 0.602366 H17_0 H 0.576894 0.662458 0.577956 H18_0 H 0.547139 0.519486 0.500071 H19_0 H 0.563038 -0.324667 0.847683 H16_1 H 0.660265 0.133871 0.804814 C13_1 C 0.692396 0.078410 0.825229 C8_1 C 0.685963 -0.034707 0.922481 H17_1 H 0.704433 0.022777 0.746531 H18_1 H 0.715884 0.168959 0.852095 N3_1 N 0.683723 -0.185385 0.891118 O14_1 O 0.682668 0.008395 1.025346 C0_1 C 0.679849 -0.317649 0.962570 H9_1 H 0.683611 -0.208351 0.804373 C1_1 C 0.659920 -0.450125 0.915563 C2_1 C 0.697412 -0.324380 1.074103 C4_1 C 0.659556 -0.589057 0.976033 H5_1 H 0.644262 -0.444932 0.831175 C6_1 C 0.696780 -0.463298 1.134811 H7_1 H 0.712771 -0.222428 1.111747 C10_1 C 0.679393 -0.598042 1.084945 H11_1 H 0.643563 -0.690492 0.938619 H12_1 H 0.711294 -0.469113 1.220492 O15_1 O 0.682146 -0.735390 1.143913 H19_1 H 0.680934 -0.826964 1.089213 #END # Attachment 'structure_11.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_13 _database_code_depnum_ccdc_archive 'CCDC 732891' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.876360 _cell_length_b 8.966109 _cell_length_c 9.459942 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.673968 0.072520 0.417550 C1_0 C -0.663294 -0.000243 0.547282 C2_0 C -0.750756 0.086703 0.363235 N3_0 N -0.611193 0.139750 0.341660 C4_0 C -0.728134 -0.056451 0.620642 H5_0 H -0.604238 -0.011720 0.590567 C6_0 C -0.815568 0.030191 0.436443 H7_0 H -0.759744 0.142346 0.262203 C8_0 C -0.532743 0.112416 0.352803 H9_0 H -0.626844 0.221893 0.271224 C10_0 C -0.804810 -0.042392 0.566272 H11_0 H -0.719949 -0.110783 0.722356 H12_0 H -0.874932 0.041670 0.393201 C13_0 C -0.480505 0.210569 0.262990 O14_0 O -0.504630 0.013866 0.433284 O15_0 O -0.866681 -0.100595 0.641025 H16_0 H -0.495041 0.199750 0.150486 H17_0 H -0.488998 0.327677 0.292677 H18_0 H -0.418442 0.180843 0.279516 H19_0 H -0.918442 -0.060126 0.602321 H7_1 H -0.754019 0.260844 0.645335 C2_1 C -0.747830 0.365326 0.587652 C0_1 C -0.672890 0.430803 0.573878 C6_1 C -0.814315 0.430708 0.527318 C1_1 C -0.665972 0.564495 0.497931 N3_1 N -0.608967 0.359651 0.643233 C10_1 C -0.807336 0.563757 0.450453 H12_1 H -0.871970 0.377930 0.538625 C4_1 C -0.732597 0.629813 0.437227 H5_1 H -0.608587 0.617374 0.487317 C8_1 C -0.530581 0.389064 0.635044 H9_1 H -0.624357 0.276279 0.712212 O15_1 O -0.870898 0.629191 0.386075 H11_1 H -0.726820 0.734427 0.379926 C13_1 C -0.478565 0.292168 0.726542 O14_1 O -0.502349 0.489186 0.556362 H19_1 H -0.920408 0.568684 0.404676 H16_1 H -0.479208 0.177059 0.687121 H17_1 H -0.499653 0.290153 0.836025 H18_1 H -0.417856 0.334279 0.724437 #END # Attachment 'structure_110.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_14 _database_code_depnum_ccdc_archive 'CCDC 732892' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 8.649149 _cell_length_b 14.716786 _cell_length_c 11.640109 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.577848 0.126207 0.294244 C1_0 C -0.583802 0.089867 0.405272 C2_0 C -0.712543 0.162592 0.246132 N3_0 N -0.444419 0.124030 0.223924 C4_0 C -0.723321 0.087765 0.465006 H5_0 H -0.480548 0.061188 0.443637 C6_0 C -0.850723 0.162330 0.306762 H7_0 H -0.708884 0.193054 0.161095 C8_0 C -0.293949 0.128117 0.255159 H9_0 H -0.465901 0.124061 0.137060 C10_0 C -0.858274 0.123176 0.416050 H11_0 H -0.727943 0.057647 0.550258 H12_0 H -0.952470 0.194010 0.269719 C13_0 C -0.181335 0.124284 0.156440 O14_0 O -0.251121 0.136045 0.357699 O15_0 O -0.994381 0.120260 0.476197 H16_0 H -0.132634 0.192329 0.142484 H17_0 H -0.086662 0.077878 0.177852 H18_0 H -0.234954 0.102873 0.075877 H19_0 H -1.086057 0.128312 0.422733 H5_1 H -0.701858 0.302136 0.405635 C1_1 C -0.706914 0.334382 0.489695 C0_1 C -0.573125 0.372496 0.536981 C4_1 C -0.845462 0.335851 0.549869 C2_1 C -0.579723 0.410579 0.647064 N3_1 N -0.439918 0.375110 0.466377 C10_1 C -0.853700 0.376293 0.658511 H11_1 H -0.947161 0.303153 0.514180 C6_1 C -0.719128 0.412607 0.707018 H7_1 H -0.477064 0.440712 0.684556 C8_1 C -0.289635 0.370719 0.497818 H9_1 H -0.462091 0.375089 0.379627 O15_1 O -0.989664 0.379207 0.718526 H12_1 H -0.724036 0.443300 0.791953 C13_1 C -0.176512 0.376912 0.399625 O14_1 O -0.247309 0.361013 0.600236 H19_1 H -1.080900 0.368755 0.665548 H16_1 H -0.084369 0.424881 0.421726 H17_1 H -0.230591 0.397480 0.318846 H18_1 H -0.123841 0.309960 0.385921 #END # Attachment 'structure_111.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_15 _database_code_depnum_ccdc_archive 'CCDC 732893' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 16.788579 _cell_length_b 5.071152 _cell_length_c 8.565162 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.340629 0.119671 0.533250 C1_0 C 0.354099 -0.094538 0.433263 C2_0 C 0.262159 0.184873 0.572448 N3_0 N 0.401127 0.279722 0.598232 C4_0 C 0.289984 -0.236932 0.374105 H5_0 H 0.414501 -0.146845 0.401125 C6_0 C 0.198321 0.044002 0.512340 H7_0 H 0.251456 0.350336 0.650365 C8_0 C 0.478564 0.297392 0.557903 H9_0 H 0.381228 0.416004 0.677602 C10_0 C 0.211459 -0.168557 0.411268 H11_0 H 0.300831 -0.404506 0.297983 H12_0 H 0.137805 0.098037 0.543703 C13_0 C 0.525050 0.516665 0.632735 O14_0 O 0.510739 0.147451 0.458587 O15_0 O 0.149698 -0.309472 0.349445 H16_0 H 0.529166 0.681157 0.549535 H17_0 H 0.497973 0.593847 0.739244 H18_0 H 0.585601 0.448663 0.657544 H19_0 H 0.097701 -0.239913 0.393286 #END # Attachment 'structure_112.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_16 _database_code_depnum_ccdc_archive 'CCDC 732894' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 29.149361 _cell_length_b 8.678607 _cell_length_c 11.660751 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.066739 0.321693 0.212823 C1_0 C 0.083233 0.458125 0.164173 C2_0 C 0.048950 0.325412 0.324327 N3_0 N 0.065613 0.190149 0.141373 C4_0 C 0.080168 0.596726 0.223073 H5_0 H 0.098645 0.455630 0.079192 C6_0 C 0.045690 0.464620 0.383065 H7_0 H 0.036529 0.220228 0.363673 C8_0 C 0.063050 0.039931 0.170955 H9_0 H 0.065477 0.213757 0.055097 C10_0 C 0.060181 0.602145 0.332109 H11_0 H 0.094134 0.701030 0.185451 H12_0 H 0.031437 0.466753 0.469189 C13_0 C 0.058287 -0.069830 0.071570 O14_0 O 0.064903 -0.005058 0.273308 O15_0 O 0.055500 0.738103 0.390605 H16_0 H 0.048763 -0.011521 -0.008025 H17_0 H 0.091243 -0.127631 0.056663 H18_0 H 0.032540 -0.157520 0.092218 H19_0 H 0.060764 0.828637 0.337481 H16_1 H 0.152545 0.117296 0.316376 C13_1 C 0.186771 0.067136 0.329033 C8_1 C 0.185057 -0.044623 0.427969 H17_1 H 0.210672 0.160595 0.349354 H18_1 H 0.196918 0.013173 0.248268 N3_1 N 0.187106 -0.194773 0.397019 O14_1 O 0.181275 -0.001217 0.530183 C0_1 C 0.186329 -0.327953 0.467100 H9_1 H 0.187119 -0.216283 0.310348 C1_1 C 0.204473 -0.333672 0.578169 C2_1 C 0.168506 -0.462754 0.418584 C4_1 C 0.205805 -0.472871 0.637614 H5_1 H 0.218552 -0.230396 0.616846 C6_1 C 0.168942 -0.600626 0.478911 H7_1 H 0.153281 -0.459402 0.333506 C10_1 C 0.188359 -0.607797 0.588388 H11_1 H 0.220833 -0.477135 0.722921 H12_1 H 0.153337 -0.702421 0.441541 O15_1 O 0.189859 -0.743450 0.648474 H19_1 H 0.185571 -0.834616 0.595281 #END # Attachment 'structure_113.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_17 _database_code_depnum_ccdc_archive 'CCDC 732895' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.629815 _cell_length_b 29.397616 _cell_length_c 11.650334 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.429664 0.314580 0.709197 C1_0 C -0.297647 0.335225 0.662861 C2_0 C -0.422065 0.295812 0.819452 N3_0 N -0.562633 0.311253 0.638378 C4_0 C -0.158963 0.335759 0.723413 H5_0 H -0.303121 0.351557 0.579207 C6_0 C -0.282919 0.296176 0.879872 H7_0 H -0.523554 0.279778 0.856493 C8_0 C -0.713390 0.311235 0.670301 H9_0 H -0.540634 0.311382 0.551702 C10_0 C -0.149156 0.315050 0.831391 H11_0 H -0.058253 0.352630 0.686919 H12_0 H -0.276641 0.280772 0.964620 C13_0 C -0.827873 0.305745 0.573813 O14_0 O -0.755229 0.315888 0.772802 O15_0 O -0.012195 0.313128 0.890798 H16_0 H -0.915732 0.280722 0.598753 H17_0 H -0.886613 0.338272 0.558396 H18_0 H -0.773564 0.295495 0.493091 H19_0 H 0.079888 0.315507 0.836776 H9_1 H -0.467630 0.434809 0.812756 N3_1 N -0.445686 0.433924 0.899547 C0_1 C -0.577773 0.430117 0.970724 C8_1 C -0.295943 0.437991 0.931618 C1_1 C -0.712875 0.411725 0.923006 C2_1 C -0.582455 0.446864 1.083284 C13_1 C -0.184167 0.448772 0.836163 O14_1 O -0.252235 0.433375 1.033760 C4_1 C -0.851794 0.412687 0.983384 H5_1 H -0.708721 0.395666 0.838926 C6_1 C -0.721924 0.448233 1.143025 H7_1 H -0.477361 0.459839 1.122233 H16_1 H -0.112056 0.418990 0.817741 H17_1 H -0.107769 0.476289 0.864940 H18_1 H -0.242275 0.458654 0.756627 C10_1 C -0.859003 0.432550 1.092520 H11_1 H -0.954709 0.397195 0.946616 H12_1 H -0.726006 0.462455 1.229095 O15_1 O -0.994910 0.436372 1.151687 H19_1 H -1.087371 0.433956 1.098436 #END # Attachment 'structure_114.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_18 _database_code_depnum_ccdc_archive 'CCDC 732896' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 29.195039 _cell_length_b 8.672983 _cell_length_c 11.661585 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.566200 0.174264 0.786394 C1_0 C 0.582078 0.037188 0.835479 C2_0 C 0.549165 0.171037 0.674205 N3_0 N 0.565180 0.306152 0.857548 C4_0 C 0.579699 -0.101160 0.775952 H5_0 H 0.596693 0.038515 0.921208 C6_0 C 0.546030 0.031818 0.615406 H7_0 H 0.537269 0.276609 0.634385 C8_0 C 0.562692 0.456615 0.828082 H9_0 H 0.564834 0.283141 0.943928 C10_0 C 0.560295 -0.105997 0.666420 H11_0 H 0.593218 -0.205488 0.814599 H12_0 H 0.532022 0.029900 0.529075 C13_0 C 0.558908 0.566359 0.927801 O14_0 O 0.564013 0.501888 0.725753 O15_0 O 0.555739 -0.242043 0.607599 H16_0 H 0.548640 0.508639 1.007028 H17_0 H 0.592424 0.619970 0.943486 H18_0 H 0.534104 0.656976 0.907271 H19_0 H 0.559978 -0.332896 0.661202 H5_1 H 0.651332 0.045577 0.679186 C1_1 C 0.667330 0.041046 0.594957 C0_1 C 0.685885 0.175159 0.547178 C4_1 C 0.668293 -0.097201 0.535039 C2_1 C 0.704750 0.168970 0.436912 N3_1 N 0.686843 0.308202 0.617491 C10_1 C 0.688309 -0.104968 0.426169 H11_1 H 0.652295 -0.199100 0.571279 C6_1 C 0.706090 0.029762 0.377325 H7_1 H 0.719417 0.271850 0.398953 C8_1 C 0.684636 0.458219 0.586309 H9_1 H 0.686849 0.286236 0.704087 O15_1 O 0.689867 -0.240527 0.366198 H12_1 H 0.721350 0.025256 0.292297 C13_1 C 0.687402 0.570551 0.684767 O14_1 O 0.680024 0.501090 0.484168 H19_1 H 0.684424 -0.331446 0.418859 H16_1 H 0.697442 0.516304 0.765534 H17_1 H 0.711733 0.662366 0.663575 H18_1 H 0.653636 0.623337 0.697738 #END # Attachment 'structure_115.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_19 _database_code_depnum_ccdc_archive 'CCDC 732897' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.509952 _cell_length_b 8.645551 _cell_length_c 11.614955 _cell_angle_alpha 90.000000 _cell_angle_beta 83.711518 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.133456 0.680760 0.780375 C1_0 C -0.171203 0.546390 0.833828 C2_0 C -0.099263 0.675021 0.662972 N3_0 N -0.128588 0.812882 0.850842 C4_0 C -0.170191 0.407394 0.773952 H5_0 H -0.202140 0.551505 0.923419 C6_0 C -0.098544 0.535628 0.602876 H7_0 H -0.071169 0.778537 0.619888 C8_0 C -0.116822 0.962783 0.819330 H9_0 H -0.132383 0.789852 0.938006 C10_0 C -0.130920 0.399516 0.658600 H11_0 H -0.201678 0.305002 0.815709 H12_0 H -0.070517 0.531511 0.512239 C13_0 C -0.113346 1.074002 0.918569 O14_0 O -0.110503 1.006929 0.715894 O15_0 O -0.124105 0.262523 0.598817 H16_0 H -0.181681 1.128290 0.938508 H17_0 H -0.095766 1.017466 0.997494 H18_0 H -0.062754 1.165014 0.893258 H19_0 H -0.124425 0.171626 0.653897 #END # Attachment 'structure_116.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_20 _database_code_depnum_ccdc_archive 'CCDC 732898' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.633585 _cell_length_b 7.549034 _cell_length_c 22.745934 _cell_angle_alpha 90.000000 _cell_angle_beta 88.887278 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.397264 0.210365 0.520891 C1_0 C -0.401866 0.106140 0.571855 C2_0 C -0.534394 0.288345 0.501776 N3_0 N -0.264388 0.238105 0.484760 C4_0 C -0.542290 0.077520 0.601758 H5_0 H -0.296829 0.044898 0.587525 C6_0 C -0.672878 0.264142 0.532354 H7_0 H -0.531399 0.369063 0.462286 C8_0 C -0.113103 0.227071 0.498395 H9_0 H -0.287649 0.278787 0.442766 C10_0 C -0.678992 0.154197 0.581732 H11_0 H -0.545944 -0.008264 0.640210 H12_0 H -0.777387 0.329403 0.517896 C13_0 C -0.002125 0.265123 0.447902 O14_0 O -0.068679 0.190627 0.549300 O15_0 O -0.817256 0.119023 0.609945 H16_0 H 0.047093 0.398464 0.452783 H17_0 H 0.093100 0.169610 0.448633 H18_0 H -0.057022 0.259087 0.405061 H19_0 H -0.905955 0.156606 0.584545 H12_1 H -0.405175 0.468651 0.603124 C6_1 C -0.397996 0.542387 0.644073 C2_1 C -0.259214 0.545532 0.674162 C10_1 C -0.531059 0.624551 0.667444 C0_1 C -0.252382 0.626320 0.729521 H7_1 H -0.157074 0.481731 0.655229 C4_1 C -0.522035 0.712541 0.721508 O15_1 O -0.665459 0.616006 0.636699 C1_1 C -0.384664 0.710906 0.752499 N3_1 N -0.120869 0.615284 0.765475 H11_1 H -0.622659 0.781696 0.739607 H19_1 H -0.759456 0.623743 0.664081 H5_1 H -0.380300 0.776129 0.795133 C8_1 C 0.029976 0.605639 0.748644 H9_1 H -0.143735 0.615640 0.810115 C13_1 C 0.141336 0.578748 0.798025 O14_1 O 0.073831 0.619365 0.695892 H16_1 H 0.085559 0.516645 0.836380 H17_1 H 0.188834 0.706730 0.811747 H18_1 H 0.238031 0.496083 0.782749 #END # Attachment 'structure_117.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_21 _database_code_depnum_ccdc_archive 'CCDC 732899' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.535518 _cell_length_b 8.697904 _cell_length_c 11.681496 _cell_angle_alpha 90.000000 _cell_angle_beta 111.459257 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.365892 0.822761 -0.222228 C1_0 C -0.401266 0.826214 -0.127885 C2_0 C -0.333723 0.959324 -0.255575 N3_0 N -0.367537 0.691343 -0.294234 C4_0 C -0.408430 0.965225 -0.072955 H5_0 H -0.425465 0.720950 -0.100013 C6_0 C -0.340370 1.097644 -0.200168 H7_0 H -0.303069 0.957184 -0.325726 C8_0 C -0.372481 0.541279 -0.267359 H9_0 H -0.367881 0.714874 -0.380498 C10_0 C -0.380149 1.102766 -0.110402 H11_0 H -0.436832 0.967106 -0.000637 H12_0 H -0.313143 1.202055 -0.224997 C13_0 C -0.381348 0.432153 -0.371292 O14_0 O -0.369122 0.495824 -0.163694 O15_0 O -0.389909 1.238431 -0.056800 H16_0 H -0.433652 0.344914 -0.377035 H17_0 H -0.399692 0.490587 -0.459873 H18_0 H -0.314920 0.374000 -0.352976 H19_0 H -0.378782 1.328640 -0.104225 H17_1 H -0.187278 0.620793 -0.033466 C13_1 C -0.119929 0.565449 0.013393 C8_1 C -0.127022 0.456386 0.109833 H16_1 H -0.100870 0.507487 -0.056904 H18_1 H -0.068763 0.654629 0.057622 N3_1 N -0.131917 0.306163 0.078268 O14_1 O -0.129315 0.502107 0.210715 C0_1 C -0.133370 0.174467 0.148505 H9_1 H -0.131218 0.283099 -0.007573 C1_1 C -0.164566 0.037434 0.083975 C2_1 C -0.099210 0.171381 0.277248 C4_1 C -0.159165 -0.100597 0.145848 H5_1 H -0.193863 0.038564 -0.015987 C6_1 C -0.092395 0.032478 0.339118 H7_1 H -0.075830 0.276889 0.328633 C10_1 C -0.120457 -0.105210 0.274263 H11_1 H -0.185783 -0.204889 0.094025 H12_1 H -0.064402 0.030813 0.439067 O15_1 O -0.111054 -0.240932 0.337495 H19_1 H -0.120196 -0.331313 0.279691 #END # Attachment 'structure_118.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_22 _database_code_depnum_ccdc_archive 'CCDC 732900' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 11.688851 _cell_length_b 8.699009 _cell_length_c 14.528652 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.665179 0.676752 0.023777 C1_0 C -0.553698 0.673185 -0.011430 C2_0 C -0.714066 0.540337 0.056098 N3_0 N -0.736312 0.808191 0.021979 C4_0 C -0.495281 0.534184 -0.018315 H5_0 H -0.514096 0.778367 -0.035653 C6_0 C -0.655426 0.402009 0.049713 H7_0 H -0.799013 0.542606 0.086731 C8_0 C -0.706963 0.958223 0.017124 H9_0 H -0.822374 0.784769 0.021625 C10_0 C -0.546403 0.396743 0.010059 H11_0 H -0.409178 0.532153 -0.046549 H12_0 H -0.693421 0.297738 0.077059 C13_0 C -0.806483 1.067425 0.008260 O14_0 O -0.604995 1.003606 0.020589 O15_0 O -0.488031 0.261131 0.000482 H16_0 H -0.885945 1.009172 -0.010598 H17_0 H -0.820942 1.124895 0.074520 H18_0 H -0.786450 1.155196 -0.043361 H19_0 H -0.540800 0.170855 0.011414 H18_1 H -0.563029 0.879140 0.203074 C13_1 C -0.548932 0.934555 0.270072 C8_1 C -0.449194 1.043764 0.262944 H16_1 H -0.529472 0.845431 0.320996 H17_1 H -0.628496 0.992379 0.289078 N3_1 N -0.478445 1.193973 0.258230 O14_1 O -0.347241 0.998156 0.260514 C0_1 C -0.407564 1.325705 0.256681 H9_1 H -0.564583 1.216962 0.258885 C1_1 C -0.295661 1.328987 0.291005 C2_1 C -0.456754 1.462535 0.225203 C4_1 C -0.237110 1.467885 0.297561 H5_1 H -0.255796 1.223660 0.314691 C6_1 C -0.397515 1.600567 0.230375 H7_1 H -0.542329 1.461253 0.195885 C10_1 C -0.288129 1.605378 0.269132 H11_1 H -0.150958 1.469712 0.325672 H12_1 H -0.436256 1.704717 0.203585 O15_1 O -0.229474 1.741111 0.278309 H19_1 H -0.282782 1.831496 0.269231 #END # Attachment 'structure_119.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_23 _database_code_depnum_ccdc_archive 'CCDC 732901' _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 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.611137 _cell_length_b 11.573194 _cell_length_c 30.231047 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.569001 0.780514 0.059668 C1_0 C 0.700790 0.826233 0.038876 C2_0 C 0.577542 0.670307 0.078701 N3_0 N 0.435993 0.851821 0.061236 C4_0 C 0.839467 0.765162 0.038200 H5_0 H 0.693598 0.910029 0.022658 C6_0 C 0.717118 0.609315 0.078219 H7_0 H 0.477019 0.634074 0.095205 C8_0 C 0.285200 0.821227 0.064814 H9_0 H 0.458647 0.938715 0.058367 C10_0 C 0.849982 0.657223 0.058840 H11_0 H 0.939661 0.800190 0.020981 H12_0 H 0.724786 0.525842 0.094675 C13_0 C 0.171824 0.919913 0.061623 O14_0 O 0.241873 0.718266 0.069291 O15_0 O 0.987764 0.598021 0.060529 H16_0 H 0.223652 1.003258 0.070033 H17_0 H 0.128833 0.925014 0.027433 H18_0 H 0.072552 0.903641 0.083321 H19_0 H 1.078963 0.653463 0.061178 N3_1 N 0.562783 0.808062 0.182029 C0_1 C 0.429435 0.879336 0.184304 C8_1 C 0.713306 0.840128 0.178775 H9_1 H 0.540577 0.720719 0.182880 C1_1 C 0.420861 0.989113 0.164965 C2_1 C 0.297324 0.833796 0.204977 C13_1 C 0.827997 0.742082 0.176228 O14_1 O 0.755354 0.943990 0.178308 C4_1 C 0.281440 1.050069 0.165105 H5_1 H 0.521540 1.025114 0.148454 C6_1 C 0.158995 0.895548 0.205861 H7_1 H 0.302640 0.748526 0.220155 H16_1 H 0.915544 0.761794 0.151062 H17_1 H 0.888607 0.733547 0.207969 H18_1 H 0.773794 0.659112 0.168668 C10_1 C 0.148744 1.003036 0.184899 H11_1 H 0.273909 1.133108 0.148322 H12_1 H 0.058240 0.861043 0.222983 O15_1 O 0.011446 1.062674 0.183039 H19_1 H -0.080590 1.008013 0.184157 #END # Attachment 'structure_12.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_24 _database_code_depnum_ccdc_archive 'CCDC 732902' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.239517 _cell_length_b 17.412312 _cell_length_c 9.231196 _cell_angle_alpha 90.000000 _cell_angle_beta 77.924416 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.692602 -0.332810 -0.173648 C1_0 C 0.766714 -0.330849 -0.322526 C2_0 C 0.676566 -0.264434 -0.091987 N3_0 N 0.625058 -0.398864 -0.099939 C4_0 C 0.817512 -0.261259 -0.388903 H5_0 H 0.782318 -0.383532 -0.386502 C6_0 C 0.731024 -0.195594 -0.156953 H7_0 H 0.622132 -0.265175 0.024430 C8_0 C 0.646276 -0.473841 -0.135950 H9_0 H 0.541074 -0.387815 -0.010215 C10_0 C 0.799182 -0.192953 -0.307145 H11_0 H 0.870205 -0.259621 -0.505847 H12_0 H 0.721707 -0.143777 -0.090282 C13_0 C 0.546652 -0.528178 -0.033642 O14_0 O 0.739259 -0.496642 -0.247083 O15_0 O 0.850807 -0.125436 -0.374662 H16_0 H 0.499239 -0.502469 0.073683 H17_0 H 0.454643 -0.545230 -0.085321 H18_0 H 0.608218 -0.579813 -0.016472 H19_0 H 0.804642 -0.079928 -0.313880 H12_1 H 0.508704 -0.258305 -0.355782 C6_1 C 0.391612 -0.260848 -0.304166 C2_1 C 0.327211 -0.330713 -0.252326 C10_1 C 0.307635 -0.193334 -0.288672 C0_1 C 0.177494 -0.333792 -0.181779 H7_1 H 0.393487 -0.382591 -0.263691 C4_1 C 0.157022 -0.196982 -0.222297 O15_1 O 0.374262 -0.125762 -0.341401 C1_1 C 0.093370 -0.266320 -0.168691 N3_1 N 0.104021 -0.400490 -0.117096 H11_1 H 0.088760 -0.145832 -0.215907 H19_1 H 0.310285 -0.080299 -0.301067 H5_1 H -0.023938 -0.268342 -0.117553 C8_1 C 0.137676 -0.475168 -0.145309 H9_1 H 0.012935 -0.390144 -0.034497 C13_1 C 0.031423 -0.531070 -0.054409 O14_1 O 0.249022 -0.496843 -0.239604 H16_1 H 0.008039 -0.577500 -0.126183 H17_1 H 0.082394 -0.555942 0.032243 H18_1 H -0.072410 -0.503982 0.000107 #END # Attachment 'structure_120.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_25 _database_code_depnum_ccdc_archive 'CCDC 732903' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.314293 _cell_length_b 8.680718 _cell_length_c 11.593434 _cell_angle_alpha 90.000000 _cell_angle_beta 75.474543 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.313828 0.815537 0.413506 C1_0 C 0.333617 0.947623 0.448284 C2_0 C 0.294672 0.824188 0.315569 N3_0 N 0.312793 0.682800 0.484641 C4_0 C 0.333323 1.086331 0.388982 H5_0 H 0.349683 0.941467 0.522224 C6_0 C 0.294358 0.963588 0.256076 H7_0 H 0.278716 0.723452 0.288420 C8_0 C 0.307950 0.533267 0.458050 H9_0 H 0.315416 0.705383 0.569551 C10_0 C 0.313013 1.096489 0.293391 H11_0 H 0.349178 1.187144 0.416726 H12_0 H 0.277895 0.970905 0.182896 C13_0 C 0.309909 0.421756 0.556172 O14_0 O 0.303016 0.489197 0.358847 O15_0 O 0.311138 1.233610 0.235567 H16_0 H 0.285634 0.328079 0.557545 H17_0 H 0.344211 0.371412 0.537874 H18_0 H 0.302778 0.475855 0.644028 H19_0 H 0.310210 1.324310 0.291216 C0_1 C 0.433308 0.682994 0.277454 C1_1 C 0.450527 0.676099 0.378640 C2_1 C 0.415176 0.549300 0.239993 N3_1 N 0.435440 0.815222 0.205364 C4_1 C 0.451438 0.536502 0.437069 H5_1 H 0.464164 0.779095 0.409562 C6_1 C 0.416409 0.409924 0.297780 H7_1 H 0.399874 0.554404 0.164637 C8_1 C 0.441756 0.964189 0.231129 H9_1 H 0.433663 0.792544 0.119762 C10_1 C 0.435689 0.401186 0.395332 H11_1 H 0.465388 0.531605 0.514700 H12_1 H 0.402041 0.307720 0.267361 C13_1 C 0.444270 1.074582 0.129479 O14_1 O 0.444868 1.008135 0.331931 O15_1 O 0.438814 0.264251 0.452102 H16_1 H 0.411039 1.130773 0.139761 H17_1 H 0.452821 1.017478 0.042630 H18_1 H 0.469598 1.163700 0.131534 H19_1 H 0.439253 0.173269 0.396818 #END # Attachment 'structure_121.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_26 _database_code_depnum_ccdc_archive 'CCDC 732904' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.627178 _cell_length_b 29.718409 _cell_length_c 11.626238 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.433241 0.316562 0.969390 C1_0 C -0.301006 0.337621 0.924891 C2_0 C -0.426050 0.296723 1.078564 N3_0 N -0.565407 0.313357 0.897496 C4_0 C -0.162534 0.337211 0.986089 H5_0 H -0.306895 0.355055 0.842666 C6_0 C -0.287271 0.296381 1.139638 H7_0 H -0.527531 0.280261 1.114011 C8_0 C -0.716020 0.311036 0.929375 H9_0 H -0.542308 0.313523 0.810750 C10_0 C -0.153014 0.315403 1.092602 H11_0 H -0.061732 0.354623 0.952070 H12_0 H -0.281527 0.280134 1.223347 C13_0 C -0.829262 0.302111 0.833588 O14_0 O -0.758868 0.315510 1.031904 O15_0 O -0.016077 0.312298 1.151542 H16_0 H -0.895501 0.271703 0.854799 H17_0 H -0.911806 0.329949 0.827294 H18_0 H -0.773732 0.298035 0.749729 H19_0 H 0.075467 0.315172 1.097433 H18_1 H -0.375085 0.414146 1.052171 C13_1 C -0.317904 0.445835 1.075645 C8_1 C -0.204686 0.437588 1.171966 H16_1 H -0.407013 0.469367 1.105354 H17_1 H -0.261993 0.458981 0.998222 N3_1 N -0.054500 0.435157 1.139901 O14_1 O -0.247464 0.432913 1.274535 C0_1 C 0.078150 0.431211 1.210741 H9_1 H -0.032990 0.436217 1.052926 C1_1 C 0.211930 0.412386 1.162663 C2_1 C 0.084215 0.447940 1.323221 C4_1 C 0.351269 0.412577 1.222675 H5_1 H 0.207288 0.396779 1.078151 C6_1 C 0.224154 0.448806 1.382524 H7_1 H -0.020119 0.461164 1.362544 C10_1 C 0.359916 0.432383 1.331783 H11_1 H 0.453140 0.396869 1.184986 H12_1 H 0.229641 0.463056 1.468569 O15_1 O 0.496441 0.435265 1.391171 H19_1 H 0.589204 0.433409 1.337398 #END # Attachment 'structure_122.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_27 _database_code_depnum_ccdc_archive 'CCDC 732905' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.106755 _cell_length_b 8.710204 _cell_length_c 11.685943 _cell_angle_alpha 90.000000 _cell_angle_beta 106.272124 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.067170 0.678065 -0.832670 C1_0 C -0.083915 0.542334 -0.893513 C2_0 C -0.049403 0.673910 -0.708405 N3_0 N -0.066037 0.809432 -0.902912 C4_0 C -0.081001 0.404019 -0.832808 H5_0 H -0.099445 0.545060 -0.989553 C6_0 C -0.046355 0.535010 -0.647741 H7_0 H -0.036823 0.778477 -0.659814 C8_0 C -0.062472 0.959059 -0.871034 H9_0 H -0.066473 0.786055 -0.989299 C10_0 C -0.060960 0.398152 -0.709412 H11_0 H -0.095065 0.300298 -0.880938 H12_0 H -0.032121 0.532572 -0.551391 C13_0 C -0.058618 1.068386 -0.967710 O14_0 O -0.062887 1.004264 -0.769216 O15_0 O -0.056281 0.262570 -0.647677 H16_0 H -0.092050 1.125694 -1.004790 H17_0 H -0.032589 1.156073 -0.929628 H18_0 H -0.049650 1.010549 -1.041232 H19_0 H -0.060630 0.172276 -0.704093 H16_1 H -0.143376 0.893775 -0.769630 C13_1 C -0.178897 0.938776 -0.794695 C8_1 C -0.183914 1.047967 -0.699229 H17_1 H -0.202991 0.843020 -0.801674 H18_1 H -0.185195 0.992788 -0.882079 N3_1 N -0.185588 1.197748 -0.730445 O14_1 O -0.185086 1.003038 -0.597892 C0_1 C -0.186931 1.330152 -0.661541 H9_1 H -0.184962 1.219549 -0.816375 C1_1 C -0.170317 1.466232 -0.698285 C2_1 C -0.204829 1.334461 -0.563084 C4_1 C -0.171725 1.603271 -0.639073 H5_1 H -0.155114 1.464247 -0.772420 C6_1 C -0.207574 1.473364 -0.505921 H7_1 H -0.217040 1.229264 -0.532413 C10_1 C -0.191198 1.609195 -0.543684 H11_1 H -0.156872 1.705928 -0.665804 H12_1 H -0.223045 1.477144 -0.432230 O15_1 O -0.193309 1.744193 -0.485538 H19_1 H -0.189029 1.834500 -0.535570 #END # Attachment 'structure_123.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_28 _database_code_depnum_ccdc_archive 'CCDC 732906' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 30.008344 _cell_length_b 8.649133 _cell_length_c 11.573748 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.687205 0.678359 0.751782 C1_0 C 0.666420 0.547438 0.705062 C2_0 C 0.705814 0.669355 0.862513 N3_0 N 0.689827 0.811363 0.680921 C4_0 C 0.665585 0.408889 0.765667 H5_0 H 0.650335 0.554806 0.620933 C6_0 C 0.704994 0.530175 0.923027 H7_0 H 0.722126 0.769567 0.899575 C8_0 C 0.690752 0.961686 0.713429 H9_0 H 0.687822 0.789801 0.593682 C10_0 C 0.685817 0.397829 0.874322 H11_0 H 0.648574 0.309184 0.729491 H12_0 H 0.720469 0.522723 1.007850 C13_0 C 0.690726 1.075839 0.615125 O14_0 O 0.690594 1.003294 0.817135 O15_0 O 0.687039 0.260892 0.933825 H16_0 H 0.700421 1.024616 0.532494 H17_0 H 0.712913 1.172440 0.635774 H18_0 H 0.656849 1.122193 0.604999 H19_0 H 0.686358 0.169044 0.879107 H19_1 H 0.561384 0.667208 0.645700 O15_1 O 0.561141 0.758770 0.590783 C10_1 C 0.564117 0.895789 0.649660 C4_1 C 0.547624 1.030766 0.598516 C6_1 C 0.583644 0.905150 0.759238 C1_1 C 0.547816 1.170406 0.658230 H11_1 H 0.533729 1.025464 0.511867 C2_1 C 0.583870 1.044426 0.818964 H12_1 H 0.599236 0.803657 0.796973 C0_1 C 0.564849 1.177509 0.770767 H5_1 H 0.533690 1.273017 0.619008 H7_1 H 0.599290 1.050333 0.903948 N3_1 N 0.561918 1.309812 0.841913 C8_1 C 0.557326 1.459544 0.810692 H9_1 H 0.563647 1.287820 0.929106 C13_1 C 0.554951 1.572047 0.909739 O14_1 O 0.555909 1.502298 0.707093 H16_1 H 0.544646 1.517252 0.990568 H17_1 H 0.531833 1.665524 0.888139 H18_1 H 0.588116 1.622449 0.924011 #END # Attachment 'structure_124.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_29 _database_code_depnum_ccdc_archive 'CCDC 732907' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 29.761189 _cell_length_b 8.636402 _cell_length_c 11.635311 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.933981 0.819975 0.224593 C1_0 C 0.951229 0.825553 0.336426 C2_0 C 0.915538 0.954312 0.176764 N3_0 N 0.937151 0.687957 0.153158 C4_0 C 0.952306 0.965049 0.396086 H5_0 H 0.964846 0.721683 0.375313 C6_0 C 0.916546 1.093587 0.236439 H7_0 H 0.900026 0.950454 0.092176 C8_0 C 0.941142 0.537707 0.183691 H9_0 H 0.937184 0.711104 0.066561 C10_0 C 0.936402 1.101289 0.345362 H11_0 H 0.966445 0.969288 0.482196 H12_0 H 0.901704 1.196515 0.198317 C13_0 C 0.947529 0.426056 0.085806 O14_0 O 0.939337 0.493934 0.286649 O15_0 O 0.940189 1.238332 0.404046 H16_0 H 0.915838 0.365262 0.068719 H17_0 H 0.957364 0.483926 0.006142 H18_0 H 0.972989 0.340189 0.109430 H19_0 H 0.938203 1.330035 0.349571 H9_1 H 0.818456 0.791211 0.321567 N3_1 N 0.818261 0.814771 0.408189 C0_1 C 0.821782 0.683108 0.480121 C8_1 C 0.814401 0.965029 0.439339 C1_1 C 0.841112 0.549165 0.433642 C2_1 C 0.803969 0.677763 0.591516 C13_1 C 0.805932 1.076863 0.342394 O14_1 O 0.817493 1.009039 0.541903 C4_1 C 0.840372 0.410531 0.494372 H5_1 H 0.857261 0.553689 0.349806 C6_1 C 0.803615 0.539133 0.652459 H7_1 H 0.789054 0.780708 0.628742 H16_1 H 0.836765 1.141598 0.323906 H17_1 H 0.780181 1.160155 0.368957 H18_1 H 0.795645 1.019215 0.262961 C10_1 C 0.820215 0.402975 0.602957 H11_1 H 0.855938 0.307873 0.457888 H12_1 H 0.788863 0.534789 0.737902 O15_1 O 0.816206 0.266309 0.661595 H19_1 H 0.818439 0.175010 0.607438 #END # Attachment 'structure_125.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_30 _database_code_depnum_ccdc_archive 'CCDC 732908' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.533210 _cell_length_b 8.701019 _cell_length_c 14.610415 _cell_angle_alpha 90.000000 _cell_angle_beta 88.160740 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.226111 0.093743 0.363962 C1_0 C -0.175893 -0.038421 0.325129 C2_0 C -0.338521 0.084641 0.402733 N3_0 N -0.156448 0.227028 0.365372 C4_0 C -0.234520 -0.177727 0.326976 H5_0 H -0.089869 -0.031881 0.292524 C6_0 C -0.397167 -0.055356 0.404625 H7_0 H -0.378583 0.186345 0.432725 C8_0 C -0.188408 0.375314 0.376545 H9_0 H -0.068856 0.205738 0.363863 C10_0 C -0.345436 -0.188467 0.368198 H11_0 H -0.194357 -0.278239 0.295489 H12_0 H -0.484046 -0.062674 0.435532 C13_0 C -0.089253 0.487768 0.379264 O14_0 O -0.292360 0.417651 0.383254 O15_0 O -0.405386 -0.324532 0.372503 H16_0 H -0.110900 0.577938 0.429182 H17_0 H -0.007154 0.433554 0.396259 H18_0 H -0.077087 0.541764 0.311702 H19_0 H -0.351129 -0.416650 0.372674 C0_1 C -0.270546 0.235093 0.126434 C1_1 C -0.155923 0.242333 0.092010 C2_1 C -0.322119 0.368900 0.162037 N3_1 N -0.341196 0.102817 0.123701 C4_1 C -0.097157 0.382223 0.088586 H5_1 H -0.114133 0.138954 0.066078 C6_1 C -0.263529 0.508103 0.158918 H7_1 H -0.409090 0.363735 0.192987 C8_1 C -0.311482 -0.045549 0.109052 H9_1 H -0.428516 0.124804 0.130475 C10_1 C -0.151281 0.517016 0.119977 H11_1 H -0.009678 0.387561 0.058564 H12_1 H -0.305191 0.610242 0.187156 C13_1 C -0.412308 -0.155502 0.107959 O14_1 O -0.208204 -0.089627 0.098462 O15_1 O -0.092496 0.654069 0.113403 H16_1 H -0.491939 -0.100999 0.085448 H17_1 H -0.390278 -0.252237 0.062944 H18_1 H -0.429712 -0.200156 0.177415 H19_1 H -0.147910 0.744329 0.110768 #END # Attachment 'structure_126.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_31 _database_code_depnum_ccdc_archive 'CCDC 732909' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.214330 _cell_length_b 8.673460 _cell_length_c 11.499461 _cell_angle_alpha 90.000000 _cell_angle_beta 73.896170 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.311912 -0.180780 0.232982 C1_0 C 0.334236 -0.173014 0.109127 C2_0 C 0.290963 -0.048255 0.291898 N3_0 N 0.310139 -0.313505 0.305692 C4_0 C 0.336491 -0.033614 0.046991 H5_0 H 0.350620 -0.274744 0.062022 C6_0 C 0.292607 0.089538 0.229627 H7_0 H 0.272578 -0.054347 0.387243 C8_0 C 0.311162 -0.463771 0.274016 H9_0 H 0.308098 -0.290432 0.394719 C10_0 C 0.316202 0.099149 0.107054 H11_0 H 0.355473 -0.026368 -0.047774 H12_0 H 0.274874 0.189853 0.275398 C13_0 C 0.304615 -0.575262 0.377912 O14_0 O 0.316103 -0.507084 0.166957 O15_0 O 0.319497 0.235556 0.045171 H16_0 H 0.269749 -0.614649 0.403191 H17_0 H 0.326136 -0.675746 0.349544 H18_0 H 0.311454 -0.524471 0.457938 H19_0 H 0.315918 0.326316 0.102505 H16_1 H 0.417242 -0.135358 0.123603 C13_1 C 0.448158 -0.071957 0.117969 C8_1 C 0.440735 0.038832 0.222304 H17_1 H 0.457694 -0.013874 0.030227 H18_1 H 0.473980 -0.155161 0.123121 N3_1 N 0.436608 0.188327 0.194213 O14_1 O 0.438301 -0.005121 0.328122 C0_1 C 0.434044 0.320130 0.268245 H9_1 H 0.437146 0.211591 0.106091 C1_1 C 0.451276 0.325375 0.368314 C2_1 C 0.416726 0.455095 0.232231 C4_1 C 0.453152 0.464580 0.426755 H5_1 H 0.464406 0.221465 0.397951 C6_1 C 0.418292 0.593856 0.291297 H7_1 H 0.402030 0.451452 0.156797 C10_1 C 0.437863 0.600927 0.386852 H11_1 H 0.467436 0.468242 0.502840 H12_1 H 0.404347 0.697523 0.263366 O15_1 O 0.442567 0.737361 0.441772 H19_1 H 0.438633 0.828567 0.390566 #END # Attachment 'structure_127.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_32 _database_code_depnum_ccdc_archive 'CCDC 732910' _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 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.681910 _cell_length_b 11.667539 _cell_length_c 29.216166 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.420162 0.703453 0.936787 C1_0 C 0.415746 0.591997 0.954566 C2_0 C 0.284065 0.751849 0.919883 N3_0 N 0.552775 0.773683 0.936098 C4_0 C 0.276528 0.532638 0.957101 H5_0 H 0.521037 0.552733 0.966960 C6_0 C 0.146689 0.691308 0.921015 H7_0 H 0.286222 0.836980 0.904753 C8_0 C 0.702943 0.743470 0.934832 H9_0 H 0.530944 0.860248 0.935657 C10_0 C 0.140509 0.582048 0.940616 H11_0 H 0.272527 0.447830 0.972563 H12_0 H 0.043988 0.728482 0.905985 C13_0 C 0.813176 0.842571 0.931165 O14_0 O 0.747289 0.640885 0.935381 O15_0 O 0.005067 0.522351 0.942797 H16_0 H 0.910077 0.829190 0.954453 H17_0 H 0.856757 0.846811 0.895886 H18_0 H 0.759661 0.924927 0.938980 H19_0 H -0.085749 0.575724 0.938838 H7_1 H 0.297620 0.595470 0.849343 C2_1 C 0.292807 0.511453 0.833212 C0_1 C 0.426358 0.464017 0.814236 C6_1 C 0.154677 0.451510 0.832433 C1_1 C 0.419883 0.353865 0.795326 N3_1 N 0.559130 0.534460 0.813007 C10_1 C 0.146578 0.342888 0.812257 H12_1 H 0.053174 0.487576 0.848660 C4_1 C 0.280900 0.294173 0.794283 H5_1 H 0.522274 0.316149 0.780349 C8_1 C 0.709140 0.503295 0.814140 H9_1 H 0.536983 0.620970 0.813494 O15_1 O 0.011031 0.283012 0.810614 H11_1 H 0.276092 0.209292 0.778949 C13_1 C 0.821471 0.601653 0.811848 O14_1 O 0.752189 0.400978 0.817579 H19_1 H -0.079952 0.336045 0.815045 H16_1 H 0.913635 0.580863 0.787635 H17_1 H 0.767594 0.682683 0.802039 H18_1 H 0.873601 0.613674 0.845737 #END # Attachment 'structure_128.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_33 _database_code_depnum_ccdc_archive 'CCDC 732911' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.023329 _cell_length_b 8.667135 _cell_length_c 11.561773 _cell_angle_alpha 90.000000 _cell_angle_beta 90.269527 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.306802 0.328428 0.911029 C1_0 C 0.271567 0.463305 0.959217 C2_0 C 0.341971 0.333979 0.799015 N3_0 N 0.312030 0.196841 0.982977 C4_0 C 0.274133 0.602188 0.899232 H5_0 H 0.241897 0.459364 1.044890 C6_0 C 0.345898 0.473652 0.739631 H7_0 H 0.369223 0.230303 0.760301 C8_0 C 0.318286 0.046934 0.952153 H9_0 H 0.314563 0.219396 1.070387 C10_0 C 0.313650 0.609554 0.789918 H11_0 H 0.245323 0.705395 0.937078 H12_0 H 0.377002 0.478870 0.654920 C13_0 C 0.333630 -0.062491 1.051631 O14_0 O 0.311374 0.002632 0.849002 O15_0 O 0.321913 0.745423 0.731062 H16_0 H 0.269701 -0.092984 1.091210 H17_0 H 0.364792 -0.168236 1.020115 H18_0 H 0.375747 -0.010714 1.118632 H19_0 H 0.312993 0.837252 0.783820 H18_1 H 0.098785 0.333537 0.886378 C13_1 C 0.055051 0.431511 0.868202 C8_1 C 0.056888 0.541234 0.969383 H16_1 H 0.075848 0.485963 0.787538 H17_1 H -0.012872 0.387706 0.854897 N3_1 N 0.055421 0.692136 0.940161 O14_1 O 0.058327 0.495867 1.072572 C0_1 C 0.058233 0.824197 1.012122 H9_1 H 0.055452 0.715823 0.853034 C1_1 C 0.099028 0.828750 1.121397 C2_1 C 0.022105 0.960057 0.966233 C4_1 C 0.105615 0.967918 1.181679 H5_1 H 0.127354 0.724372 1.158230 C6_1 C 0.027129 1.097558 1.027154 H7_1 H -0.010926 0.957748 0.882303 C10_1 C 0.070467 1.103760 1.134447 H11_1 H 0.140394 0.972037 1.264454 H12_1 H -0.002742 1.201239 0.991400 O15_1 O 0.078459 1.240034 1.193453 H19_1 H 0.067420 1.330020 1.139631 #END # Attachment 'structure_129.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_34 _database_code_depnum_ccdc_archive 'CCDC 732912' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.866398 _cell_length_b 8.678312 _cell_length_c 11.573416 _cell_angle_alpha 90.000000 _cell_angle_beta 96.299709 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.313577 -0.175513 -0.226647 C1_0 C -0.333658 -0.043387 -0.279150 C2_0 C -0.294953 -0.167492 -0.110290 N3_0 N -0.312773 -0.308223 -0.297034 C4_0 C -0.333746 0.094551 -0.218644 H5_0 H -0.349954 -0.049769 -0.367893 C6_0 C -0.294310 -0.028032 -0.050133 H7_0 H -0.280245 -0.270049 -0.068163 C8_0 C -0.310381 -0.458194 -0.265348 H9_0 H -0.315710 -0.286547 -0.384899 C10_0 C -0.312925 0.104929 -0.104479 H11_0 H -0.350747 0.194498 -0.259191 H12_0 H -0.278022 -0.020567 0.038600 C13_0 C -0.316987 -0.570189 -0.365079 O14_0 O -0.304766 -0.501387 -0.161216 O15_0 O -0.311120 0.241417 -0.044802 H16_0 H -0.296165 -0.672300 -0.345190 H17_0 H -0.352550 -0.605834 -0.375850 H18_0 H -0.309100 -0.520730 -0.447307 H19_0 H -0.310943 0.332337 -0.099615 H12_1 H -0.399519 -0.304750 -0.175912 C6_1 C -0.415393 -0.405702 -0.218131 C2_1 C -0.414944 -0.544906 -0.158811 C10_1 C -0.435307 -0.395898 -0.333147 C0_1 C -0.434180 -0.677499 -0.212545 H7_1 H -0.399186 -0.551354 -0.069588 C4_1 C -0.451990 -0.530328 -0.389158 O15_1 O -0.438332 -0.259265 -0.392826 C1_1 C -0.451657 -0.669887 -0.329755 N3_1 N -0.436737 -0.809792 -0.142494 H11_1 H -0.466072 -0.524737 -0.479740 H19_1 H -0.438080 -0.167888 -0.338079 H5_1 H -0.465921 -0.772073 -0.373217 C8_1 C -0.441778 -0.959003 -0.175062 H9_1 H -0.434755 -0.788128 -0.054784 C13_1 C -0.443511 -1.071159 -0.076362 O14_1 O -0.444117 -1.001786 -0.279127 H16_1 H -0.409947 -1.121963 -0.054483 H17_1 H -0.453246 -1.016683 0.002324 H18_1 H -0.467159 -1.163945 -0.103565 #END # Attachment 'structure_13.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_35 _database_code_depnum_ccdc_archive 'CCDC 732913' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.932218 _cell_length_b 9.469553 _cell_length_c 8.938012 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.324785 0.318952 0.428496 C1_0 C 0.331822 0.242524 0.294674 C2_0 C 0.249743 0.335421 0.492157 N3_0 N 0.388747 0.385850 0.501389 C4_0 C 0.265332 0.183553 0.227970 H5_0 H 0.389203 0.230779 0.242743 C6_0 C 0.183410 0.276699 0.425251 H7_0 H 0.243203 0.394133 0.596167 C8_0 C 0.466397 0.381789 0.467328 H9_0 H 0.373849 0.452994 0.586818 C10_0 C 0.190635 0.198742 0.292660 H11_0 H 0.271066 0.126161 0.123114 H12_0 H 0.125695 0.290623 0.476414 C13_0 C 0.518756 0.473066 0.563425 O14_0 O 0.493693 0.308838 0.361466 O15_0 O 0.127373 0.135416 0.225820 H16_0 H 0.580190 0.439745 0.550913 H17_0 H 0.513432 0.584023 0.529035 H18_0 H 0.502132 0.466586 0.681458 H19_0 H 0.077412 0.158349 0.283231 H11_1 H 0.275843 0.524404 0.228594 C4_1 C 0.268411 0.626054 0.283411 C1_1 C 0.333838 0.698137 0.338089 C10_1 C 0.192362 0.681615 0.299644 C0_1 C 0.324503 0.827755 0.411788 H5_1 H 0.392412 0.654024 0.324705 C6_1 C 0.182894 0.811750 0.372039 O15_1 O 0.129941 0.607988 0.242261 C2_1 C 0.248377 0.883586 0.427352 N3_1 N 0.387862 0.902305 0.478056 H12_1 H 0.124154 0.856459 0.384729 H19_1 H 0.078518 0.646499 0.283981 H7_1 H 0.240417 0.984697 0.483244 C8_1 C 0.465999 0.888751 0.451615 H9_1 H 0.373054 0.973201 0.560233 C13_1 C 0.518835 0.974677 0.552123 O14_1 O 0.493759 0.808123 0.352390 H16_1 H 0.520140 0.926540 0.663898 H17_1 H 0.578712 0.976149 0.506709 H18_1 H 0.497503 1.083106 0.564593 #END # Attachment 'structure_130.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_36 _database_code_depnum_ccdc_archive 'CCDC 732914' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 29.374838 _cell_length_b 8.660830 _cell_length_c 11.647548 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.936447 0.329928 0.941904 C1_0 C 0.954602 0.335526 1.053006 C2_0 C 0.918280 0.464688 0.894166 N3_0 N 0.937420 0.197111 0.871430 C4_0 C 0.956025 0.474842 1.112438 H5_0 H 0.968326 0.231332 1.091388 C6_0 C 0.918859 0.602916 0.954509 H7_0 H 0.902954 0.461272 0.809245 C8_0 C 0.937428 0.046914 0.902313 H9_0 H 0.937671 0.218697 0.784649 C10_0 C 0.938979 0.610321 1.063132 H11_0 H 0.971043 0.479892 1.197661 H12_0 H 0.903264 0.704945 0.917291 C13_0 C 0.938370 -0.064808 0.803081 O14_0 O 0.935652 0.003188 1.005111 O15_0 O 0.941740 0.746322 1.122616 H16_0 H 0.959398 -0.164665 0.825275 H17_0 H 0.903569 -0.105630 0.786283 H18_0 H 0.951005 -0.012292 0.723948 H19_0 H 0.938078 0.837861 1.069114 H7_1 H 0.849075 0.452596 1.051770 C2_1 C 0.832870 0.457607 1.135717 C0_1 C 0.813835 0.323940 1.183034 C6_1 C 0.832096 0.596009 1.195795 C1_1 C 0.794740 0.330545 1.293032 N3_1 N 0.812678 0.190781 1.112543 C10_1 C 0.811821 0.604256 1.304341 H12_1 H 0.848480 0.697546 1.160079 C4_1 C 0.793647 0.469847 1.352844 H5_1 H 0.779708 0.227974 1.330596 C8_1 C 0.814953 0.040693 1.143929 H9_1 H 0.812710 0.212833 1.025836 O15_1 O 0.810347 0.740047 1.364345 H11_1 H 0.778259 0.474762 1.437714 C13_1 C 0.812191 -0.072234 1.045680 O14_1 O 0.819673 -0.001778 1.246285 H19_1 H 0.815686 0.831105 1.311523 H16_1 H 0.845781 -0.124892 1.032765 H17_1 H 0.802127 -0.018352 0.964716 H18_1 H 0.788116 -0.164347 1.067269 #END # Attachment 'structure_131.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_37 _database_code_depnum_ccdc_archive 'CCDC 732915' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 23.215510 _cell_length_b 14.975489 _cell_length_c 8.718400 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.128475 0.279359 1.188145 C1_0 C -0.185635 0.265171 1.233538 C2_0 C -0.102990 0.362481 1.216772 N3_0 N -0.093038 0.214852 1.117647 C4_0 C -0.216334 0.332837 1.307821 H5_0 H -0.205662 0.200881 1.212521 C6_0 C -0.134151 0.430435 1.285181 H7_0 H -0.058417 0.373573 1.183410 C8_0 C -0.107541 0.141046 1.037357 H9_0 H -0.049863 0.230041 1.120043 C10_0 C -0.190808 0.416155 1.333501 H11_0 H -0.260128 0.320517 1.347163 H12_0 H -0.114522 0.495244 1.302649 C13_0 C -0.056747 0.089834 0.974596 O14_0 O -0.158768 0.117289 1.015200 O15_0 O -0.220773 0.482402 1.407152 H16_0 H -0.015579 0.116144 1.015248 H17_0 H -0.060493 0.019634 1.008606 H18_0 H -0.057016 0.093907 0.848824 H19_0 H -0.193634 0.531607 1.439799 H12_1 H -0.135500 0.302385 1.562861 C6_1 C -0.116063 0.339849 1.656236 C2_1 C -0.145926 0.410247 1.723388 C10_1 C -0.060744 0.317834 1.707596 C0_1 C -0.120957 0.460422 1.841514 H7_1 H -0.189069 0.426455 1.683291 C4_1 C -0.034397 0.370990 1.819258 O15_1 O -0.030604 0.246818 1.649143 C1_1 C -0.064209 0.441765 1.885297 N3_1 N -0.156233 0.522926 1.918657 H11_1 H 0.009339 0.356412 1.856658 H19_1 H -0.057140 0.201720 1.599491 H5_1 H -0.044090 0.481855 1.973728 C8_1 C -0.140578 0.590820 2.011713 H9_1 H -0.199658 0.510005 1.911838 C13_1 C -0.189411 0.636056 2.095133 O14_1 O -0.089051 0.614971 2.028356 H16_1 H -0.201892 0.697073 2.033792 H17_1 H -0.175064 0.655143 2.210213 H18_1 H -0.227457 0.593293 2.104290 #END # Attachment 'structure_132.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_38 _database_code_depnum_ccdc_archive 'CCDC 732916' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.624137 _cell_length_b 11.520319 _cell_length_c 15.083153 _cell_angle_alpha 90.000000 _cell_angle_beta 89.898140 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.571414 0.757311 -0.125638 C1_0 C -0.702302 0.803696 -0.083450 C2_0 C -0.580523 0.646442 -0.163294 N3_0 N -0.438060 0.828521 -0.131082 C4_0 C -0.841065 0.742573 -0.081451 H5_0 H -0.694739 0.887828 -0.050924 C6_0 C -0.719908 0.585505 -0.161497 H7_0 H -0.480235 0.609636 -0.196344 C8_0 C -0.287556 0.795466 -0.131912 H9_0 H -0.459634 0.916260 -0.127300 C10_0 C -0.852322 0.633947 -0.122468 H11_0 H -0.940700 0.778307 -0.046773 H12_0 H -0.727549 0.500571 -0.192694 C13_0 C -0.172383 0.893716 -0.132583 O14_0 O -0.246665 0.691072 -0.130181 O15_0 O -0.989608 0.574314 -0.124924 H16_0 H -0.075657 0.872123 -0.176701 H17_0 H -0.223233 0.976694 -0.152289 H18_0 H -0.125706 0.904432 -0.065339 H19_0 H -1.081892 0.629288 -0.122852 H17_1 H -0.576498 0.871963 -0.323207 C13_1 C -0.672992 0.893722 -0.367246 C8_1 C -0.788171 0.795482 -0.368092 H16_1 H -0.625962 0.904687 -0.434482 H18_1 H -0.723946 0.976630 -0.347351 N3_1 N -0.938663 0.828553 -0.368886 O14_1 O -0.747280 0.691090 -0.369993 C0_1 C -1.071998 0.757379 -0.374475 H9_1 H -0.960195 0.916307 -0.372509 C1_1 C -1.081348 0.646366 -0.337070 C2_1 C -1.202623 0.803934 -0.416556 C4_1 C -1.220717 0.585431 -0.339023 H5_1 H -0.981287 0.609431 -0.304084 C6_1 C -1.341369 0.742817 -0.418705 H7_1 H -1.194862 0.888201 -0.448880 C10_1 C -1.352878 0.634016 -0.377957 H11_1 H -1.228550 0.500367 -0.308032 H12_1 H -1.440783 0.778680 -0.453308 O15_1 O -1.490130 0.574317 -0.375662 H19_1 H -1.582430 0.629272 -0.377541 #END # Attachment 'structure_133.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_39 _database_code_depnum_ccdc_archive 'CCDC 732917' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.332361 _cell_length_b 8.665202 _cell_length_c 11.667258 _cell_angle_alpha 90.000000 _cell_angle_beta 98.484192 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.067049 0.825236 0.805300 C1_0 C 0.083371 0.962127 0.860239 C2_0 C 0.050145 0.828523 0.686684 N3_0 N 0.065244 0.693646 0.876137 C4_0 C 0.080981 1.100576 0.799872 H5_0 H 0.098015 0.960574 0.951448 C6_0 C 0.047418 0.967650 0.626497 H7_0 H 0.037983 0.723030 0.642514 C8_0 C 0.061324 0.543259 0.845410 H9_0 H 0.064937 0.717099 0.962335 C10_0 C 0.061689 1.105603 0.682929 H11_0 H 0.093871 1.205548 0.844049 H12_0 H 0.033424 0.969612 0.534910 C13_0 C 0.056000 0.434020 0.943094 O14_0 O 0.062608 0.497652 0.743720 O15_0 O 0.056990 1.241717 0.622589 H16_0 H 0.089345 0.379973 0.974886 H17_0 H 0.044607 0.492719 1.016775 H18_0 H 0.031250 0.343525 0.911533 H19_0 H 0.060714 1.332680 0.677727 C0_1 C 0.190931 0.819187 0.952871 C1_1 C 0.209136 0.953357 0.910528 C2_1 C 0.173753 0.825789 1.058649 N3_1 N 0.188618 0.687690 0.880872 C4_1 C 0.208305 1.092638 0.968815 H5_1 H 0.224061 0.948707 0.830591 C6_1 C 0.172909 0.965815 1.117238 H7_1 H 0.159528 0.722833 1.092497 C8_1 C 0.182001 0.538102 0.906616 H9_1 H 0.190568 0.711278 0.795473 C10_1 C 0.189264 1.101090 1.071844 H11_1 H 0.222642 1.195152 0.934224 H12_1 H 0.157766 0.971757 1.196802 C13_1 C 0.181043 0.429314 0.805430 O14_1 O 0.177499 0.492485 1.006464 O15_1 O 0.186905 1.237945 1.129895 H16_1 H 0.159934 0.328670 0.818311 H17_1 H 0.167663 0.484316 0.722935 H18_1 H 0.216190 0.388834 0.800306 H19_1 H 0.185433 1.328469 1.074780 #END # Attachment 'structure_134.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_40 _database_code_depnum_ccdc_archive 'CCDC 732918' _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 8.709252 _cell_length_b 9.567842 _cell_length_c 9.913097 _cell_angle_alpha 107.469029 _cell_angle_beta 106.669128 _cell_angle_gamma 73.086662 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.992591 0.596046 0.860400 C1_0 C 1.148761 0.507735 0.845210 C2_0 C 0.978105 0.746461 0.937716 N3_0 N 0.858463 0.527238 0.789804 C4_0 C 1.287023 0.568328 0.901515 H5_0 H 1.162388 0.389445 0.789525 C6_0 C 1.117261 0.807022 0.994414 H7_0 H 0.857888 0.815778 0.950966 C8_0 C 0.702533 0.570497 0.808771 H9_0 H 0.881710 0.436385 0.705475 C10_0 C 1.272536 0.719663 0.975032 H11_0 H 1.407011 0.497147 0.889885 H12_0 H 1.105898 0.924097 1.053620 C13_0 C 0.589614 0.472039 0.707117 O14_0 O 0.654430 0.682775 0.903944 O15_0 O 1.406455 0.783636 1.030842 H16_0 H 0.633382 0.406741 0.608701 H17_0 H 0.580099 0.391805 0.762032 H18_0 H 0.466906 0.542374 0.678376 H19_0 H 1.496767 0.730629 0.974897 H11_1 H 1.150617 0.430910 0.547539 C4_1 C 1.176708 0.312333 0.492817 C1_1 C 1.318562 0.249896 0.437965 C10_1 C 1.063969 0.225548 0.473014 C0_1 C 1.349368 0.099573 0.360476 H5_1 H 1.403955 0.318466 0.451901 C6_1 C 1.099518 0.073101 0.402609 O15_1 O 0.923219 0.291200 0.525076 C2_1 C 1.240230 0.011292 0.346931 N3_1 N 1.479562 0.032059 0.287254 H12_1 H 1.016893 0.002468 0.391341 H19_1 H 0.831496 0.236933 0.469068 H7_1 H 1.266105 -0.107404 0.292577 C8_1 C 1.619278 0.076246 0.304680 H9_1 H 1.460597 -0.060374 0.204443 C13_1 C 1.728463 -0.021964 0.202778 O14_1 O 1.657694 0.188776 0.399700 H16_1 H 1.795524 0.046389 0.180942 H17_1 H 1.659976 -0.079413 0.100448 H18_1 H 1.818528 -0.108491 0.254333 #END # Attachment 'structure_135.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_41 _database_code_depnum_ccdc_archive 'CCDC 732919' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 14.564000 _cell_length_b 8.687665 _cell_length_c 11.668165 _cell_angle_alpha 90.000000 _cell_angle_beta 87.649331 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.366407 0.822249 -0.794164 C1_0 C -0.402046 0.825925 -0.680911 C2_0 C -0.333534 0.958600 -0.844526 N3_0 N -0.368408 0.690762 -0.865447 C4_0 C -0.408770 0.965040 -0.621960 H5_0 H -0.426759 0.720789 -0.640235 C6_0 C -0.339828 1.097082 -0.785413 H7_0 H -0.302563 0.956168 -0.930985 C8_0 C -0.373359 0.540641 -0.835713 H9_0 H -0.368734 0.714351 -0.951644 C10_0 C -0.379904 1.102476 -0.674426 H11_0 H -0.437267 0.967137 -0.534408 H12_0 H -0.311919 1.201301 -0.824490 C13_0 C -0.382453 0.431019 -0.934676 O14_0 O -0.369772 0.495509 -0.733643 O15_0 O -0.389422 1.238314 -0.615506 H16_0 H -0.434314 0.343675 -0.911868 H17_0 H -0.400902 0.489230 -1.013518 H18_0 H -0.316486 0.372748 -0.952174 H19_0 H -0.378592 1.328677 -0.669050 H17_1 H -0.195088 0.605972 -0.701714 C13_1 C -0.125093 0.563295 -0.689684 C8_1 C -0.126887 0.452175 -0.590309 H16_1 H -0.100845 0.510389 -0.770327 H18_1 H -0.081539 0.661814 -0.670484 N3_1 N -0.126921 0.302291 -0.620990 O14_1 O -0.130283 0.496304 -0.487662 C0_1 C -0.128410 0.169663 -0.550689 H9_1 H -0.126279 0.280756 -0.707626 C1_1 C -0.164205 0.034889 -0.596927 C2_1 C -0.092073 0.164198 -0.441464 C4_1 C -0.162493 -0.103075 -0.536991 H5_1 H -0.194902 0.038090 -0.680275 C6_1 C -0.088741 0.025161 -0.382501 H7_1 H -0.065040 0.268349 -0.404186 C10_1 C -0.122395 -0.110242 -0.430329 H11_1 H -0.193320 -0.205089 -0.572921 H12_1 H -0.058771 0.020394 -0.298766 O15_1 O -0.116655 -0.245862 -0.371262 H19_1 H -0.124607 -0.336973 -0.424068 #END # Attachment 'structure_136.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_42 _database_code_depnum_ccdc_archive 'CCDC 732920' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 29.429554 _cell_length_b 8.664755 _cell_length_c 11.659178 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.564047 0.826527 0.558430 C1_0 C 0.582883 0.960547 0.605381 C2_0 C 0.545179 0.832566 0.448233 N3_0 N 0.562961 0.694066 0.629192 C4_0 C 0.581680 1.099057 0.545556 H5_0 H 0.599013 0.955897 0.689316 C6_0 C 0.543707 0.971745 0.388691 H7_0 H 0.530910 0.728779 0.410644 C8_0 C 0.563172 0.544062 0.598278 H9_0 H 0.562741 0.716321 0.715786 C10_0 C 0.561027 1.106951 0.437606 H11_0 H 0.597683 1.201088 0.581479 H12_0 H 0.528412 0.977052 0.303890 C13_0 C 0.561526 0.432236 0.697275 O14_0 O 0.565658 0.500561 0.495622 O15_0 O 0.558178 1.242768 0.378347 H16_0 H 0.548689 0.484908 0.776061 H17_0 H 0.596097 0.390707 0.714800 H18_0 H 0.540548 0.332681 0.674400 H19_0 H 0.563047 1.333881 0.431272 H17_1 H 0.653144 0.616638 0.454015 C13_1 C 0.687171 0.567596 0.440850 C8_1 C 0.685550 0.455437 0.342051 H16_1 H 0.710502 0.662010 0.420098 H18_1 H 0.697575 0.513957 0.521495 N3_1 N 0.687606 0.305145 0.373044 O14_1 O 0.681779 0.498673 0.239739 C0_1 C 0.686678 0.171892 0.302814 H9_1 H 0.687609 0.283593 0.459739 C1_1 C 0.668571 0.037273 0.350856 C2_1 C 0.704897 0.166049 0.192001 C4_1 C 0.668857 -0.100695 0.290360 H5_1 H 0.653251 0.040846 0.435669 C6_1 C 0.706079 0.026743 0.132391 H7_1 H 0.719169 0.269232 0.153688 C10_1 C 0.688462 -0.108107 0.181275 H11_1 H 0.653066 -0.202376 0.327305 H12_1 H 0.721167 0.022231 0.047297 O15_1 O 0.690056 -0.244021 0.121247 H19_1 H 0.685914 -0.335340 0.174562 #END # Attachment 'structure_137.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_43 _database_code_depnum_ccdc_archive 'CCDC 732921' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.665316 _cell_length_b 11.526360 _cell_length_c 29.989060 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.566429 0.131032 0.684642 C1_0 C 0.574027 0.020533 0.665375 C2_0 C 0.699434 0.178174 0.703956 N3_0 N 0.434004 0.202559 0.683537 C4_0 C 0.713162 -0.040041 0.664470 H5_0 H 0.472654 -0.016346 0.649670 C6_0 C 0.837626 0.117348 0.703397 H7_0 H 0.694153 0.263770 0.719258 C8_0 C 0.283951 0.172043 0.680502 H9_0 H 0.457288 0.289929 0.684722 C10_0 C 0.846781 0.008531 0.682912 H11_0 H 0.719721 -0.123804 0.647797 H12_0 H 0.940240 0.154209 0.718569 C13_0 C 0.172240 0.272242 0.680641 O14_0 O 0.239833 0.068423 0.678410 O15_0 O 0.983731 -0.050402 0.680102 H16_0 H 0.226602 0.354981 0.672393 H17_0 H 0.078641 0.254969 0.657061 H18_0 H 0.121026 0.281190 0.713963 H19_0 H 1.074739 0.004600 0.682211 N3_1 N 0.564598 0.146968 0.560546 C0_1 C 0.431801 0.218011 0.559605 C8_1 C 0.714540 0.177503 0.564230 H9_1 H 0.542148 0.059776 0.557628 C1_1 C 0.300378 0.171581 0.539060 C2_1 C 0.422931 0.328424 0.578976 C13_1 C 0.827040 0.078544 0.560002 O14_1 O 0.758053 0.280536 0.569475 C4_1 C 0.161898 0.232044 0.538936 H5_1 H 0.307620 0.087593 0.522601 C6_1 C 0.283511 0.388826 0.579066 H7_1 H 0.523083 0.365302 0.595320 H16_1 H 0.775569 -0.005805 0.567478 H17_1 H 0.869895 0.076151 0.525498 H18_1 H 0.925555 0.093097 0.582110 C10_1 C 0.151105 0.340193 0.559906 H11_1 H 0.062130 0.196410 0.521827 H12_1 H 0.275872 0.472662 0.595654 O15_1 O 0.013895 0.399195 0.562045 H19_1 H -0.076935 0.343762 0.562139 #END # Attachment 'structure_138.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_44 _database_code_depnum_ccdc_archive 'CCDC 732922' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.581235 _cell_length_b 8.226829 _cell_length_c 23.035090 _cell_angle_alpha 90.000000 _cell_angle_beta 90.069340 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.221296 0.534460 0.369463 C1_0 C -0.231616 0.578177 0.427790 C2_0 C -0.143316 0.569445 0.341918 N3_0 N -0.285058 0.461338 0.334855 C4_0 C -0.165256 0.656697 0.457371 H5_0 H -0.291964 0.552851 0.449398 C6_0 C -0.077245 0.645221 0.371626 H7_0 H -0.134002 0.534943 0.296759 C8_0 C -0.361722 0.396554 0.349375 H9_0 H -0.272919 0.466091 0.291035 C10_0 C -0.087402 0.690784 0.429669 H11_0 H -0.174284 0.692819 0.502365 H12_0 H -0.016530 0.666607 0.350171 C13_0 C -0.413707 0.339752 0.297953 O14_0 O -0.387886 0.382229 0.400671 O15_0 O -0.022884 0.767236 0.459639 H16_0 H -0.413940 0.206273 0.296979 H17_0 H -0.387793 0.383090 0.256647 H18_0 H -0.479900 0.381787 0.302979 H19_0 H 0.024365 0.802655 0.432569 H12_1 H -0.143919 0.280389 0.252425 C6_1 C -0.130366 0.321392 0.208440 C2_1 C -0.059397 0.258456 0.179250 C10_1 C -0.184937 0.432830 0.181042 C0_1 C -0.042488 0.304472 0.121934 H7_1 H -0.017599 0.171629 0.200584 C4_1 C -0.164562 0.487020 0.125146 O15_1 O -0.255394 0.489585 0.210099 C1_1 C -0.094571 0.422762 0.095971 N3_1 N 0.023021 0.237402 0.087155 H11_1 H -0.202880 0.581239 0.104809 H19_1 H -0.297987 0.545104 0.183436 H5_1 H -0.079121 0.466828 0.052672 C8_1 C 0.095869 0.159291 0.102566 H9_1 H 0.012519 0.248205 0.043368 C13_1 C 0.152001 0.111361 0.052202 O14_1 O 0.116650 0.131350 0.154370 H16_1 H 0.205302 0.198493 0.049046 H17_1 H 0.117808 0.111319 0.010736 H18_1 H 0.178652 -0.009767 0.059958 #END # Attachment 'structure_139.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_45 _database_code_depnum_ccdc_archive 'CCDC 732923' _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,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.018318 _cell_length_b 8.709272 _cell_length_c 11.695713 _cell_angle_alpha 90.000000 _cell_angle_beta 75.709136 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.185516 1.171242 -0.840765 C1_0 C -0.168353 1.035866 -0.803393 C2_0 C -0.203807 1.166418 -0.939951 N3_0 N -0.184892 1.303492 -0.771043 C4_0 C -0.170193 0.898380 -0.861888 H5_0 H -0.152616 1.038981 -0.728965 C6_0 C -0.206594 1.027425 -0.997121 H7_0 H -0.216403 1.271251 -0.971091 C8_0 C -0.183694 1.453130 -0.802079 H9_0 H -0.184484 1.281512 -0.684997 C10_0 C -0.190121 0.891769 -0.958097 H11_0 H -0.155027 0.795784 -0.834869 H12_0 H -0.222149 1.023293 -1.071847 C13_0 C -0.181477 1.563314 -0.704454 O14_0 O -0.183311 1.497286 -0.904644 O15_0 O -0.192426 0.756975 -1.016132 H16_0 H -0.189623 1.509539 -0.617442 H17_0 H -0.146433 1.609558 -0.721213 H18_0 H -0.205321 1.658388 -0.703954 H19_0 H -0.187187 0.666670 -0.967004 H16_1 H -0.092757 1.381435 -1.002746 C13_1 C -0.059044 1.435274 -1.037849 C8_1 C -0.062108 1.544444 -1.135590 H17_1 H -0.049472 1.492701 -0.964317 H18_1 H -0.033927 1.345227 -1.072964 N3_1 N -0.065447 1.694264 -1.104279 O14_1 O -0.062209 1.498980 -1.237496 C0_1 C -0.066428 1.825894 -1.174374 H9_1 H -0.065586 1.717060 -1.018095 C1_1 C -0.082318 1.962314 -1.115016 C2_1 C -0.049504 1.829489 -1.297134 C4_1 C -0.079866 2.100394 -1.175575 H5_1 H -0.096999 1.960659 -1.020222 C6_1 C -0.046422 1.968387 -1.357446 H7_1 H -0.037669 1.724450 -1.344672 C10_1 C -0.060531 2.105578 -1.297195 H11_1 H -0.093343 2.204184 -1.128122 H12_1 H -0.032527 1.970539 -1.452491 O15_1 O -0.055888 2.241208 -1.358712 H19_1 H -0.059341 2.331693 -1.302943 #END # Attachment 'structure_14.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_46 _database_code_depnum_ccdc_archive 'CCDC 732924' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.367519 _cell_length_b 8.671759 _cell_length_c 11.480886 _cell_angle_alpha 90.000000 _cell_angle_beta 61.059660 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.244741 0.568151 -0.370201 C1_0 C 0.327704 0.577575 -0.289722 C2_0 C 0.159058 0.699178 -0.385880 N3_0 N 0.246138 0.435140 -0.441760 C4_0 C 0.329928 0.717159 -0.230221 H5_0 H 0.395749 0.477670 -0.277235 C6_0 C 0.159999 0.837731 -0.325773 H7_0 H 0.089398 0.691562 -0.444869 C8_0 C 0.261333 0.285433 -0.416363 H9_0 H 0.233590 0.457470 -0.524856 C10_0 C 0.249344 0.849024 -0.249882 H11_0 H 0.400383 0.725285 -0.171766 H12_0 H 0.088451 0.937130 -0.335560 C13_0 C 0.240309 0.172614 -0.507732 O14_0 O 0.285613 0.242291 -0.321627 O15_0 O 0.259114 0.986260 -0.194294 H16_0 H 0.268094 0.223445 -0.602822 H17_0 H 0.330908 0.073951 -0.526099 H18_0 H 0.098761 0.130222 -0.458041 H19_0 H 0.257898 1.077166 -0.249479 #END # Attachment 'structure_140.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_47 _database_code_depnum_ccdc_archive 'CCDC 732925' _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 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.649247 _cell_length_b 11.476095 _cell_length_c 30.237784 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.569024 0.780564 0.061076 C1_0 C 0.701616 0.823564 0.040084 C2_0 C 0.576901 0.673364 0.083258 N3_0 N 0.436097 0.852244 0.059543 C4_0 C 0.839647 0.762218 0.041580 H5_0 H 0.695345 0.905182 0.021826 C6_0 C 0.716531 0.612615 0.085366 H7_0 H 0.475038 0.638737 0.099640 C8_0 C 0.285570 0.821222 0.060996 H9_0 H 0.459336 0.939949 0.057483 C10_0 C 0.849373 0.657325 0.065059 H11_0 H 0.940062 0.794432 0.023836 H12_0 H 0.723958 0.532165 0.104304 C13_0 C 0.173283 0.920249 0.054986 O14_0 O 0.242622 0.717558 0.065968 O15_0 O 0.986136 0.597790 0.068233 H16_0 H 0.133504 0.920276 0.020433 H17_0 H 0.072695 0.907133 0.076321 H18_0 H 0.223990 1.005491 0.062080 H19_0 H 1.077167 0.652828 0.065093 H17_1 H 0.613876 0.747284 0.165256 C13_1 C 0.674477 0.765601 0.196340 C8_1 C 0.788363 0.863003 0.189274 H16_1 H 0.729404 0.684554 0.206973 H18_1 H 0.588476 0.792917 0.220839 N3_1 N 0.938505 0.830211 0.188803 O14_1 O 0.746478 0.966778 0.183882 C0_1 C 1.071418 0.901810 0.185945 H9_1 H 0.960551 0.742045 0.189366 C1_1 C 1.078730 1.013633 0.204298 C2_1 C 1.204391 0.853952 0.166802 C4_1 C 1.217946 1.074391 0.204703 H5_1 H 0.976931 1.051437 0.219517 C6_1 C 1.343133 0.915056 0.167006 H7_1 H 1.198923 0.768220 0.151484 C10_1 C 1.352268 1.024873 0.186941 H11_1 H 1.223681 1.160262 0.219803 H12_1 H 1.445119 0.878071 0.151487 O15_1 O 1.488885 1.084243 0.189722 H19_1 H 1.580745 1.030305 0.185501 #END # Attachment 'structure_141.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_48 _database_code_depnum_ccdc_archive 'CCDC 732926' _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 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.681329 _cell_length_b 11.682004 _cell_length_c 29.357681 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C 0.421670 0.936780 0.313449 C1_0 C 0.286995 0.985046 0.331290 C2_0 C 0.416024 0.825849 0.295487 N3_0 N 0.554678 1.006841 0.312498 C4_0 C 0.149175 0.924773 0.330888 H5_0 H 0.290386 1.069928 0.346455 C6_0 C 0.276930 0.766442 0.294234 H7_0 H 0.519231 0.787317 0.281455 C8_0 C 0.704846 0.975910 0.313851 H9_0 H 0.533211 1.093348 0.312709 C10_0 C 0.142009 0.815581 0.311505 H11_0 H 0.047416 0.961997 0.346433 H12_0 H 0.272639 0.681307 0.279295 C13_0 C 0.816669 1.074596 0.312289 O14_0 O 0.748295 0.873754 0.316974 O15_0 O 0.006368 0.755601 0.309822 H16_0 H 0.865945 1.087256 0.346386 H17_0 H 0.910614 1.054198 0.288759 H18_0 H 0.762951 1.155211 0.302092 H19_0 H -0.084884 0.808848 0.313454 H7_1 H 0.289512 0.823796 0.401765 C2_1 C 0.286224 0.739343 0.417387 C0_1 C 0.421720 0.691319 0.434717 C6_1 C 0.148275 0.679487 0.419087 C1_1 C 0.416863 0.580402 0.452808 N3_1 N 0.554117 0.761823 0.435016 C10_1 C 0.141568 0.570711 0.439015 H12_1 H 0.045528 0.715838 0.403809 C4_1 C 0.277580 0.521306 0.455446 H5_1 H 0.521835 0.541436 0.465502 C8_1 C 0.704174 0.731304 0.434583 H9_1 H 0.532083 0.848283 0.434970 O15_1 O 0.006430 0.511126 0.441432 H11_1 H 0.273436 0.436687 0.470900 C13_1 C 0.815292 0.830203 0.434998 O14_1 O 0.747755 0.628752 0.433045 H19_1 H -0.084467 0.563720 0.436501 H16_1 H 0.860719 0.842292 0.400427 H17_1 H 0.761592 0.910366 0.445659 H18_1 H 0.911304 0.810909 0.457858 #END # Attachment 'structure_142.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_49 _database_code_depnum_ccdc_archive 'CCDC 732927' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.604864 _cell_length_b 8.667826 _cell_length_c 11.626933 _cell_angle_alpha 90.000000 _cell_angle_beta 109.877250 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.120142 0.428575 -0.325367 C1_0 C -0.081834 0.295457 -0.356147 C2_0 C -0.154419 0.421676 -0.228720 N3_0 N -0.125326 0.560698 -0.398483 C4_0 C -0.082223 0.156537 -0.296909 H5_0 H -0.050803 0.301286 -0.426889 C6_0 C -0.154478 0.282347 -0.169121 H7_0 H -0.182925 0.524213 -0.202422 C8_0 C -0.134619 0.710394 -0.372148 H9_0 H -0.121255 0.538524 -0.483269 C10_0 C -0.121238 0.147481 -0.205108 H11_0 H -0.050701 0.055130 -0.320314 H12_0 H -0.182452 0.277303 -0.095404 C13_0 C -0.136736 0.822142 -0.472238 O14_0 O -0.139440 0.753785 -0.271552 O15_0 O -0.126773 0.010639 -0.148863 H16_0 H -0.156195 0.767391 -0.562207 H17_0 H -0.184118 0.916021 -0.474386 H18_0 H -0.068397 0.871607 -0.452707 H19_0 H -0.126400 -0.080395 -0.203412 C1_1 C -0.351037 0.426855 -0.518705 C0_1 C -0.384060 0.433119 -0.420929 C4_1 C -0.349627 0.287277 -0.577230 H5_1 H -0.324494 0.530329 -0.546616 C2_1 C -0.419448 0.298790 -0.387515 N3_1 N -0.379355 0.565269 -0.348108 C10_1 C -0.380086 0.151290 -0.538892 H11_1 H -0.322624 0.282908 -0.651888 C6_1 C -0.417289 0.159412 -0.445234 H7_1 H -0.449198 0.303446 -0.315460 C8_1 C -0.365870 0.714395 -0.371435 H9_1 H -0.383160 0.542370 -0.263378 O15_1 O -0.373953 0.014293 -0.594937 H12_1 H -0.445137 0.056620 -0.417853 C13_1 C -0.360129 0.824331 -0.268760 O14_1 O -0.359313 0.758743 -0.470864 H19_1 H -0.372088 -0.076506 -0.539128 H16_1 H -0.426470 0.880543 -0.286469 H17_1 H -0.309551 0.913581 -0.264504 H18_1 H -0.342395 0.766432 -0.180148