data_COF-300+THF _audit_creation_date 2018-07-11 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'I41/A' _symmetry_Int_Tables_number 88 _symmetry_cell_setting tetragonal _chemical_formula_moiety 'C41 H28 N4, 8(C4 H8 O)' _chemical_formula_weight 1153.51 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y+1/2,z+1/2 -y,x+1/2,z+1/4 y+1/2,-x,z+3/4 -x,-y+1/2,-z+1/4 x+1/2,y,-z+3/4 y,-x,-z -y+1/2,x+1/2,-z+1/2 x+1/2,y+1/2,z+1/2 -x,-y,z -y+1/2,x,z+3/4 y,-x+1/2,z+1/4 -x+1/2,-y,-z+3/4 x,y+1/2,-z+1/4 y+1/2,-x+1/2,-z+1/2 -y,x,-z _cell_length_a 27.486(1) _cell_length_b 27.486(1) _cell_length_c 7.2850(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _diffrn_radiation_wavelength 0.6895 _diffrn_reflns_theta_min 0.5 _diffrn_reflns_theta_max 16 _diffrn_radiation_type X-ray _diffrn_radiation_source 'Synchrotron' _refine_ls_Rwp_factor 0.0476 _refine_ls_Rp_factor 0.0322 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 C1 C 0.38349 0.50656 0.90146 0.02500 Uiso 1.00 C2 C 0.42286 0.53779 0.91079 0.02500 Uiso 1.00 C3 C 0.45850 0.53685 0.77639 0.02500 Uiso 1.00 C4 C 0.45599 0.50397 0.62998 0.02500 Uiso 1.00 C5 C 0.41743 0.47081 0.62999 0.02500 Uiso 1.00 C6 C 0.38026 0.47286 0.75903 0.02500 Uiso 1.00 H7 H 0.42460 0.56357 1.02141 0.02500 Uiso 1.00 H8 H 0.48890 0.56156 0.78541 0.02500 Uiso 1.00 H9 H 0.41801 0.44129 0.53969 0.02500 Uiso 1.00 H10 H 0.35133 0.44627 0.75364 0.02500 Uiso 1.00 N11 N 0.34940 0.50897 1.04683 0.00000 Uiso 1.00 C12 C 0.30523 0.49311 1.04582 0.00000 Uiso 1.00 C13 C 0.27685 0.49752 1.21326 0.00000 Uiso 1.00 C14 C 0.27318 0.51009 1.54168 0.00000 Uiso 1.00 C15 C 0.29996 0.50788 1.38057 0.00000 Uiso 1.00 H16 H 0.29129 0.51939 1.66785 0.00000 Uiso 1.00 H17 H 0.33873 0.51452 1.38604 0.00000 Uiso 1.00 H18 H 0.71063 0.52406 0.92660 0.00000 Uiso 1.00 O19 O 0.33963 0.83483 1.08447 0.00000 Uiso 1.00 C20 C 0.38697 0.82875 1.01889 0.00000 Uiso 1.00 C21 C 0.39286 0.86585 0.87113 0.00000 Uiso 1.00 C22 C 0.35959 0.90644 0.93364 0.00000 Uiso 1.00 C23 C 0.33387 0.88522 1.09642 0.00000 Uiso 1.00 H24 H 0.41300 0.83516 1.13118 0.00000 Uiso 1.00 H25 H 0.39409 0.79119 0.97339 0.00000 Uiso 1.00 H26 H 0.37902 0.85179 0.73956 0.00000 Uiso 1.00 H27 H 0.43152 0.87546 0.85595 0.00000 Uiso 1.00 H28 H 0.33514 0.91751 0.82160 0.00000 Uiso 1.00 H29 H 0.37770 0.93967 0.97729 0.00000 Uiso 1.00 H30 H 0.29509 0.89530 1.10197 0.00000 Uiso 1.00 H31 H 0.35109 0.89863 1.22477 0.00000 Uiso 1.00 O32 O 0.19232 0.80071 0.88579 0.00000 Uiso 1.00 C33 C 0.23387 0.82514 0.94431 0.00000 Uiso 1.00 C34 C 0.23675 0.87184 0.83721 0.00000 Uiso 1.00 C35 C 0.20357 0.86420 0.67900 0.00000 Uiso 1.00 C36 C 0.18700 0.81216 0.70149 0.00000 Uiso 1.00 H37 H 0.23346 0.83119 1.09286 0.00000 Uiso 1.00 H38 H 0.26532 0.80145 0.92623 0.00000 Uiso 1.00 H39 H 0.27358 0.87743 0.78650 0.00000 Uiso 1.00 H40 H 0.22525 0.90274 0.92057 0.00000 Uiso 1.00 H41 H 0.22472 0.86853 0.55084 0.00000 Uiso 1.00 H42 H 0.17218 0.88956 0.68429 0.00000 Uiso 1.00 H43 H 0.20923 0.78690 0.61595 0.00000 Uiso 1.00 H44 H 0.14841 0.80727 0.66521 0.00000 Uiso 1.00 C45 C 0.00000 0.50000 0.25000 0.02500 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 C2 1.383 . A C1 C6 1.394 . A C1 N11 1.416 . S C2 C3 1.385 . A C2 H7 1.074 . S C3 C4 1.400 . A C3 H8 1.079 . S C4 C5 1.398 . A C4 C45 1.540 3_655 S C5 C6 1.390 . A C5 H9 1.045 . S C6 H10 1.081 . S N11 C12 1.290 . D C12 C13 1.453 . S C12 H18 1.080 10_665 S C13 C15 1.404 . A C13 C14 1.392 13_567 A C14 C15 1.387 . A C14 H16 1.076 . S C14 C13 1.392 13_567 A C15 H17 1.082 . S H18 C12 1.080 10_665 S O19 C20 1.396 . S O19 C23 1.397 . S C20 C21 1.492 . S C20 H24 1.101 . S C20 H25 1.102 . S C21 C22 1.513 . S C21 H26 1.101 . S C21 H27 1.101 . S C22 C23 1.499 . S C22 H28 1.100 . S C22 H29 1.088 . S C23 H30 1.102 . S C23 H31 1.111 . S O32 C33 1.392 . S O32 C36 1.387 . S C33 C34 1.504 . S C33 H37 1.095 . S C33 H38 1.090 . S C34 C35 1.485 . S C34 H39 1.088 . S C34 H40 1.091 . S C35 C36 1.510 . S C35 H41 1.106 . S C35 H42 1.110 . S C36 H43 1.115 . S C36 H44 1.101 . S C45 C4 1.540 4_464 S C45 C4 1.540 6_455 S C45 C4 1.540 11_554 S C45 C4 1.540 13_565 S