# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Marc-Antoine Perrin' _publ_contact_author_email MARC-ANTOINE.PERRIN@SANOFI-AVENTIS.COM loop_ _publ_author_name M.-A.Perrin H.Elmaleh M.A.Neumann L.Zaske data_struct _database_code_depnum_ccdc_archive 'CCDC 716554' _symmetry_space_group_name_H-M PCA21 _symmetry_Int_Tables_number 29 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 x+1/2,-y,z -x+1/2,y,z+1/2 _cell_length_a 11.8352 _cell_length_b 8.5601 _cell_length_c 14.8199 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C0_0 C -0.31683 0.31039 0.01720 0.00000 Uiso 1.00 C1_0 C -0.35985 0.43976 -0.02969 0.00000 Uiso 1.00 C2_0 C -0.20812 0.31938 0.05795 0.00000 Uiso 1.00 N3_0 N -0.38932 0.17893 0.02633 0.00000 Uiso 1.00 C4_0 C -0.29745 0.57757 -0.03343 0.00000 Uiso 1.00 H5_0 H -0.44239 0.43294 -0.06439 0.00000 Uiso 1.00 C6_0 C -0.14606 0.45765 0.05493 0.00000 Uiso 1.00 H7_0 H -0.17402 0.22044 0.09496 0.00000 Uiso 1.00 C8_0 C -0.35857 0.02757 0.03063 0.00000 Uiso 1.00 H9_0 H -0.47597 0.20255 0.02655 0.00000 Uiso 1.00 C10_0 C -0.19133 0.58896 0.01128 0.00000 Uiso 1.00 H11_0 H -0.33107 0.67625 -0.07149 0.00000 Uiso 1.00 H12_0 H -0.06387 0.46616 0.09005 0.00000 Uiso 1.00 C13_0 C -0.45555 -0.08552 0.04511 0.00000 Uiso 1.00 O14_0 O -0.25583 -0.01611 0.02266 0.00000 Uiso 1.00 O15_0 O -0.13098 0.72583 0.01384 0.00000 Uiso 1.00 H16_0 H -0.53459 -0.02871 0.06790 0.00000 Uiso 1.00 H17_0 H -0.47409 -0.14643 -0.01903 0.00000 Uiso 1.00 H18_0 H -0.42941 -0.17237 0.09573 0.00000 Uiso 1.00 H19_0 H -0.18452 0.81916 0.00928 0.00000 Uiso 1.00 H17_1 H -0.24194 0.55094 0.27141 0.00000 Uiso 1.00 C13_1 C -0.32774 0.59111 0.25214 0.00000 Uiso 1.00 C8_1 C -0.42064 0.47463 0.27293 0.00000 Uiso 1.00 H16_1 H -0.34601 0.70165 0.28589 0.00000 Uiso 1.00 H18_1 H -0.32774 0.61186 0.17808 0.00000 Uiso 1.00 N3_1 N -0.38530 0.32559 0.28052 0.00000 Uiso 1.00 O14_1 O -0.52474 0.51263 0.27922 0.00000 Uiso 1.00 C0_1 C -0.45410 0.18981 0.28543 0.00000 Uiso 1.00 H9_1 H -0.29807 0.30624 0.28097 0.00000 Uiso 1.00 C1_1 C -0.40115 0.05108 0.31285 0.00000 Uiso 1.00 C2_1 C -0.56947 0.18661 0.25806 0.00000 Uiso 1.00 C4_1 C -0.46072 -0.08916 0.30935 0.00000 Uiso 1.00 H5_1 H -0.31339 0.05302 0.33854 0.00000 Uiso 1.00 C6_1 C -0.62889 0.04602 0.25427 0.00000 Uiso 1.00 H7_1 H -0.61155 0.29321 0.23669 0.00000 Uiso 1.00 C10_1 C -0.57399 -0.09365 0.27728 0.00000 Uiso 1.00 H11_1 H -0.41997 -0.19536 0.33361 0.00000 Uiso 1.00 H12_1 H -0.71715 0.04329 0.22983 0.00000 Uiso 1.00 O15_1 O -0.63197 -0.23118 0.26755 0.00000 Uiso 1.00 H19_1 H -0.57653 -0.32020 0.25708 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C0_0 C1_0 1.403 . C0_0 C2_0 1.423 . C0_0 N3_0 1.422 . C1_0 C4_0 1.393 . C1_0 H5_0 1.105 . C2_0 C6_0 1.394 . C2_0 H7_0 1.087 . N3_0 C8_0 1.347 . N3_0 H9_0 1.045 . C4_0 C10_0 1.423 . C4_0 H11_0 1.091 . C6_0 C10_0 1.403 . C6_0 H12_0 1.106 . C8_0 C13_0 1.517 . C8_0 O14_0 1.278 . C10_0 O15_0 1.373 . C13_0 H16_0 1.107 . C13_0 H17_0 1.106 . C13_0 H18_0 1.101 . O15_0 H19_0 1.022 . H17_1 C13_1 1.109 . C13_1 C8_1 1.516 . C13_1 H16_1 1.092 . C13_1 H18_1 1.112 . C8_1 N3_1 1.347 . C8_1 O14_1 1.278 . N3_1 C0_1 1.421 . N3_1 H9_1 1.046 . C0_1 C1_1 1.403 . C0_1 C2_1 1.425 . C1_1 C4_1 1.393 . C1_1 H5_1 1.106 . C2_1 C6_1 1.395 . C2_1 H7_1 1.087 . C4_1 C10_1 1.423 . C4_1 H11_1 1.090 . C6_1 C10_1 1.403 . C6_1 H12_1 1.106 . C10_1 O15_1 1.370 . O15_1 H19_1 1.017 . # Attachment 'FormIII_prediction_in_silico.cif' ############################################## # Avant-garde Materials Simulation # ############################################## data_2 _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 #END