############################################################################## # # # This CIF contains the data for a data article accepted for # # publication in IUCrData. It conforms to the requirements of # # Notes for Authors for IUCrData, and has been # # peer reviewed under the auspices of IUCrData. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the data # # article from which it was obtained. # # # ############################################################################## data_I _audit_creation_method 'SHELXL-2016/6' _chemical_name_systematic ; 9,10-Bis(iodoethynyl)anthracene ; _chemical_name_common ? _chemical_formula_moiety 'C18 H8 I2' _chemical_formula_sum 'C18 H8 I2' _chemical_formula_iupac 'C18 H8 I2' _chemical_formula_weight 478.04 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.0022(3) _cell_length_b 15.0735(7) _cell_length_c 12.2506(5) _cell_angle_alpha 90 _cell_angle_beta 96.2749(17) _cell_angle_gamma 90 _cell_volume 1468.83(11) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9890 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 30.58 _cell_measurement_temperature 100(2) _exptl_crystal_description 'column' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.171 _exptl_crystal_size_mid 0.145 _exptl_crystal_size_min 0.131 _exptl_crystal_density_diffrn 2.162 _exptl_crystal_density_meas . _exptl_crystal_density_method . _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 4.268 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_absorpt_correction_T_min 0.7739 _exptl_absorpt_correction_T_max 1.0000 _diffrn_ambient_temperature 100(2) _diffrn_source 'Incoatec I\mS' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Bruker D8 Venture Photon 2' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 37187 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0162 _diffrn_reflns_theta_min 2.150 _diffrn_reflns_theta_max 27.497 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _refine_special_details ? _reflns_number_total 3373 _reflns_number_gt 3084 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0263 _refine_ls_wR_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.0632 _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_restrained_S_all 1.131 _refine_ls_number_reflns 3373 _refine_ls_number_parameters 181 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+7.1388P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.412 _refine_diff_density_min -0.901 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; APEX3 (Bruker, 2017) ; _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _computing_structure_refinement ; SHELXL2016 (Sheldrick, 2015b) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; publCIF (Westrip, 2010) ; loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I I1 0.82384(3) 0.70341(2) 0.18275(2) 0.02740(8) Uani d 1 . . I I2 0.03465(3) 0.12055(2) 0.56404(2) 0.02483(8) Uani d 1 . . C C1 0.5433(5) 0.4778(2) 0.3413(3) 0.0183(7) Uani d 1 . . C C2 0.6141(5) 0.4243(2) 0.4292(3) 0.0178(7) Uani d 1 . . C C3 0.7841(5) 0.4348(3) 0.4760(3) 0.0207(7) Uani d 1 . . H H3 0.853257 0.477816 0.446422 0.025 Uiso calc 1 . . C C4 0.8486(5) 0.3842(3) 0.5624(3) 0.0223(8) Uani d 1 . . H H4 0.961959 0.392364 0.592776 0.027 Uiso calc 1 . . C C5 0.7470(5) 0.3190(3) 0.6078(3) 0.0230(8) Uani d 1 . . H H5 0.792490 0.284632 0.668972 0.028 Uiso calc 1 . . C C6 0.5867(5) 0.3059(2) 0.5643(3) 0.0196(7) Uani d 1 . . H H6 0.520936 0.261846 0.594840 0.024 Uiso calc 1 . . C C7 0.5139(5) 0.3572(2) 0.4729(3) 0.0178(7) Uani d 1 . . C C8 0.3466(5) 0.3430(2) 0.4245(3) 0.0190(7) Uani d 1 . . C C9 0.2770(5) 0.3953(2) 0.3353(3) 0.0192(7) Uani d 1 . . C C10 0.1094(5) 0.3826(3) 0.2846(3) 0.0266(8) Uani d 1 . . H H10 0.042007 0.337285 0.311230 0.032 Uiso calc 1 . . C C11 0.0440(5) 0.4340(3) 0.1990(4) 0.0297(9) Uani d 1 . . H H11 -0.067695 0.424074 0.166417 0.036 Uiso calc 1 . . C C12 0.1413(6) 0.5018(3) 0.1588(3) 0.0282(9) Uani d 1 . . H H12 0.094835 0.537029 0.098712 0.034 Uiso calc 1 . . C C13 0.3010(5) 0.5178(3) 0.2048(3) 0.0234(8) Uani d 1 . . H H13 0.363688 0.564785 0.177326 0.028 Uiso calc 1 . . C C14 0.3761(5) 0.4645(2) 0.2943(3) 0.0190(7) Uani d 1 . . C C15 0.6415(5) 0.5464(2) 0.2976(3) 0.0201(7) Uani d 1 . . C C16 0.7133(5) 0.6047(3) 0.2564(3) 0.0226(8) Uani d 1 . . C C17 0.2484(5) 0.2737(3) 0.4661(3) 0.0224(8) Uani d 1 . . C C18 0.1684(5) 0.2157(2) 0.5008(3) 0.0227(8) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 0.02902(14) 0.02681(14) 0.02568(14) -0.00824(10) -0.00015(10) 0.01045(10) I2 0.03161(14) 0.01874(12) 0.02455(13) -0.00641(10) 0.00495(10) 0.00300(9) C1 0.0253(18) 0.0140(16) 0.0175(16) -0.0007(14) 0.0104(14) -0.0041(13) C2 0.0229(18) 0.0134(16) 0.0180(16) 0.0009(13) 0.0067(14) -0.0033(13) C3 0.0209(18) 0.0204(18) 0.0216(18) -0.0032(14) 0.0061(14) -0.0020(14) C4 0.0230(18) 0.0224(19) 0.0211(18) 0.0003(15) 0.0007(15) -0.0044(15) C5 0.030(2) 0.0184(18) 0.0208(18) 0.0028(15) 0.0031(15) 0.0004(14) C6 0.0267(19) 0.0137(16) 0.0193(17) -0.0010(14) 0.0066(14) -0.0018(13) C7 0.0238(18) 0.0136(16) 0.0171(16) 0.0001(13) 0.0066(14) -0.0057(13) C8 0.0231(18) 0.0151(16) 0.0203(17) -0.0009(14) 0.0094(14) -0.0038(13) C9 0.0209(17) 0.0172(17) 0.0200(17) 0.0009(14) 0.0052(14) -0.0049(14) C10 0.026(2) 0.028(2) 0.027(2) -0.0051(16) 0.0061(16) -0.0027(16) C11 0.0226(19) 0.034(2) 0.032(2) 0.0005(17) -0.0016(16) -0.0029(18) C12 0.033(2) 0.028(2) 0.0241(19) 0.0056(17) 0.0021(16) 0.0009(16) C13 0.0274(19) 0.0222(19) 0.0216(18) 0.0009(15) 0.0078(15) -0.0011(15) C14 0.0268(18) 0.0157(16) 0.0158(16) 0.0012(14) 0.0086(14) -0.0034(13) C15 0.0234(18) 0.0189(18) 0.0188(17) 0.0020(14) 0.0055(14) -0.0018(14) C16 0.0266(19) 0.0221(18) 0.0197(17) -0.0043(15) 0.0055(15) 0.0016(14) C17 0.0251(19) 0.0199(18) 0.0225(18) 0.0003(15) 0.0046(15) -0.0029(14) C18 0.0274(19) 0.0185(18) 0.0228(18) -0.0048(15) 0.0046(15) -0.0012(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 C16 . 1.996(4) ? I2 C18 . 1.996(4) ? C1 C14 . 1.413(5) ? C1 C2 . 1.413(5) ? C1 C15 . 1.437(5) ? C2 C3 . 1.426(5) ? C2 C7 . 1.431(5) ? C3 C4 . 1.360(5) ? C3 H3 . 0.9500 ? C4 C5 . 1.426(5) ? C4 H4 . 0.9500 ? C5 C6 . 1.349(6) ? C5 H5 . 0.9500 ? C6 C7 . 1.430(5) ? C6 H6 . 0.9500 ? C7 C8 . 1.420(5) ? C8 C9 . 1.412(5) ? C8 C17 . 1.433(5) ? C9 C10 . 1.428(6) ? C9 C14 . 1.434(5) ? C10 C11 . 1.362(6) ? C10 H10 . 0.9500 ? C11 C12 . 1.406(6) ? C11 H11 . 0.9500 ? C12 C13 . 1.360(6) ? C12 H12 . 0.9500 ? C13 C14 . 1.437(5) ? C13 H13 . 0.9500 ? C15 C16 . 1.192(5) ? C17 C18 . 1.190(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C14 C1 C2 . . 120.9(3) ? C14 C1 C15 . . 118.8(3) ? C2 C1 C15 . . 120.3(3) ? C1 C2 C3 . . 121.9(3) ? C1 C2 C7 . . 119.6(3) ? C3 C2 C7 . . 118.5(3) ? C4 C3 C2 . . 121.0(3) ? C4 C3 H3 . . 119.5 ? C2 C3 H3 . . 119.5 ? C3 C4 C5 . . 120.4(4) ? C3 C4 H4 . . 119.8 ? C5 C4 H4 . . 119.8 ? C6 C5 C4 . . 120.3(4) ? C6 C5 H5 . . 119.9 ? C4 C5 H5 . . 119.9 ? C5 C6 C7 . . 121.3(3) ? C5 C6 H6 . . 119.4 ? C7 C6 H6 . . 119.4 ? C8 C7 C6 . . 122.1(3) ? C8 C7 C2 . . 119.4(3) ? C6 C7 C2 . . 118.5(3) ? C9 C8 C7 . . 120.9(3) ? C9 C8 C17 . . 119.8(3) ? C7 C8 C17 . . 119.3(3) ? C8 C9 C10 . . 122.3(3) ? C8 C9 C14 . . 119.4(3) ? C10 C9 C14 . . 118.3(3) ? C11 C10 C9 . . 121.5(4) ? C11 C10 H10 . . 119.3 ? C9 C10 H10 . . 119.3 ? C10 C11 C12 . . 120.1(4) ? C10 C11 H11 . . 119.9 ? C12 C11 H11 . . 119.9 ? C13 C12 C11 . . 121.0(4) ? C13 C12 H12 . . 119.5 ? C11 C12 H12 . . 119.5 ? C12 C13 C14 . . 120.8(4) ? C12 C13 H13 . . 119.6 ? C14 C13 H13 . . 119.6 ? C1 C14 C9 . . 119.7(3) ? C1 C14 C13 . . 122.0(3) ? C9 C14 C13 . . 118.2(3) ? C16 C15 C1 . . 175.4(4) ? C15 C16 I1 . . 177.4(4) ? C18 C17 C8 . . 179.3(4) ? C17 C18 I2 . . 178.0(3) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C14 C1 C2 C3 . . . . 178.2(3) ? C15 C1 C2 C3 . . . . -1.1(5) ? C14 C1 C2 C7 . . . . -1.6(5) ? C15 C1 C2 C7 . . . . 179.0(3) ? C1 C2 C3 C4 . . . . 178.2(3) ? C7 C2 C3 C4 . . . . -1.9(5) ? C2 C3 C4 C5 . . . . 0.3(6) ? C3 C4 C5 C6 . . . . 1.1(6) ? C4 C5 C6 C7 . . . . -0.6(5) ? C5 C6 C7 C8 . . . . 178.6(3) ? C5 C6 C7 C2 . . . . -1.0(5) ? C1 C2 C7 C8 . . . . 2.5(5) ? C3 C2 C7 C8 . . . . -177.3(3) ? C1 C2 C7 C6 . . . . -177.9(3) ? C3 C2 C7 C6 . . . . 2.3(5) ? C6 C7 C8 C9 . . . . 179.1(3) ? C2 C7 C8 C9 . . . . -1.3(5) ? C6 C7 C8 C17 . . . . -1.7(5) ? C2 C7 C8 C17 . . . . 177.9(3) ? C7 C8 C9 C10 . . . . 179.9(3) ? C17 C8 C9 C10 . . . . 0.7(5) ? C7 C8 C9 C14 . . . . -0.9(5) ? C17 C8 C9 C14 . . . . 180.0(3) ? C8 C9 C10 C11 . . . . 179.7(4) ? C14 C9 C10 C11 . . . . 0.4(6) ? C9 C10 C11 C12 . . . . -0.4(6) ? C10 C11 C12 C13 . . . . -0.5(6) ? C11 C12 C13 C14 . . . . 1.3(6) ? C2 C1 C14 C9 . . . . -0.5(5) ? C15 C1 C14 C9 . . . . 178.8(3) ? C2 C1 C14 C13 . . . . -179.9(3) ? C15 C1 C14 C13 . . . . -0.5(5) ? C8 C9 C14 C1 . . . . 1.8(5) ? C10 C9 C14 C1 . . . . -178.9(3) ? C8 C9 C14 C13 . . . . -178.9(3) ? C10 C9 C14 C13 . . . . 0.4(5) ? C12 C13 C14 C1 . . . . 178.0(4) ? C12 C13 C14 C9 . . . . -1.3(5) ? _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_T_min 0.529 _shelx_estimated_absorpt_T_max 0.605 _shelx_hkl_file ; 1 0 0 0.40 0.20 1 0 0 0.20 0.30 -1 0 0 0.30 0.20 -1 0 0 0.70 0.40 -1 0 0 1.20 0.40 -2 0 0 25.60 2.00 2 0 0 23.10 1.60 2 0 0 26.20 2.00 -2 0 0 19.90 1.30 -2 0 0 19.30 2.10 -2 0 0 23.70 1.70 3 0 0 -0.80 0.40 -3 0 0 1.50 1.30 -3 0 0 -1.00 0.60 -3 0 0 -0.80 0.40 3 0 0 0.20 0.80 -3 0 0 -0.30 0.50 -4 0 0 59.79 4.30 4 0 0 69.89 4.40 -4 0 0 60.29 3.40 -4 0 0 57.79 3.90 -4 0 0 68.89 5.20 4 0 0 65.69 3.60 -5 0 0 0.60 1.10 -5 0 0 -1.80 1.70 -5 0 0 2.10 1.20 5 0 0 0.70 0.80 5 0 0 2.40 1.50 -5 0 0 2.50 1.60 -6 0 0 924.51 36.30 -6 0 0 818.32 30.20 -6 0 0 810.62 27.00 6 0 0 799.02 25.40 6 0 0 790.02 27.80 -6 0 0 771.32 26.10 7 0 0 0.90 1.20 7 0 0 0.10 1.10 -7 0 0 1.20 1.80 -7 0 0 3.90 2.50 -7 0 0 1.00 1.50 7 0 0 3.20 2.30 -7 0 0 2.40 2.50 8 0 0 145.59 6.00 -8 0 0 150.28 8.60 -8 0 0 159.78 11.80 -8 0 0 136.69 8.20 -8 0 0 157.88 10.40 8 0 0 146.79 6.80 -9 0 0 -3.80 3.00 -9 0 0 -1.10 1.60 -9 0 0 5.20 3.40 -9 0 0 0.90 2.30 -10 0 0 57.39 9.50 -10 0 0 34.70 6.70 -10 0 0 30.50 4.60 -11 0 0 -4.20 5.50 -11 0 0 3.30 4.50 -1 -1 0 1264.87 45.10 -1 -1 0 1432.96 64.19 1 -1 0 1670.83 43.30 1 -1 0 1593.44 58.49 -1 1 0 1294.97 43.00 1 1 0 1709.23 67.09 2 -1 0 3069.59 112.49 -2 -1 0 2773.12 86.89 2 -1 0 2870.81 83.29 2 1 0 2945.11 117.59 -2 1 0 2909.91 114.69 -2 1 0 2802.02 83.29 2 1 0 2788.92 87.09 -3 -1 0 820.32 25.70 3 -1 0 834.12 26.10 3 -1 0 806.92 24.50 -3 -1 0 879.41 27.10 -3 -1 0 761.62 24.90 -3 -1 0 844.72 25.80 3 1 0 841.62 25.50 -3 1 0 861.21 26.30 3 1 0 824.72 25.70 -3 1 0 763.92 24.30 3 1 0 832.12 26.90 -3 1 0 865.31 25.10 -4 -1 0 23.40 3.20 -4 -1 0 23.10 2.50 4 -1 0 26.00 2.80 4 -1 0 21.20 1.90 -4 -1 0 18.80 2.50 -4 -1 0 23.60 2.30 4 1 0 22.10 2.50 4 1 0 22.40 2.30 -4 1 0 22.60 2.90 -4 1 0 21.80 1.90 -4 1 0 23.20 2.40 -4 1 0 25.60 3.50 -5 -1 0 29.50 3.00 -5 -1 0 29.80 3.50 -5 -1 0 28.50 4.70 5 -1 0 34.10 3.80 -5 -1 0 29.00 3.60 5 -1 0 33.10 2.40 -5 1 0 27.20 4.50 5 1 0 34.60 3.10 5 1 0 29.10 3.20 -5 1 0 27.10 3.70 -5 1 0 29.40 2.60 -5 1 0 33.70 3.20 6 -1 0 537.05 17.10 -6 -1 0 526.25 18.70 -6 -1 0 540.55 19.50 6 -1 0 519.05 20.10 -6 -1 0 577.14 20.40 -6 -1 0 556.24 22.30 -6 1 0 535.75 20.60 -6 1 0 548.75 19.00 -6 1 0 538.25 22.10 6 1 0 535.05 18.30 -6 1 0 502.05 18.00 -7 -1 0 1.50 2.60 -7 -1 0 2.10 2.60 7 -1 0 -2.10 1.70 7 -1 0 1.40 1.00 -7 -1 0 0.40 1.60 -7 -1 0 1.00 1.70 -7 1 0 1.20 1.50 7 1 0 1.30 1.90 7 1 0 1.30 1.50 -7 1 0 3.00 3.00 -7 1 0 1.60 1.70 -7 1 0 3.50 2.80 7 1 0 0.40 1.10 -8 -1 0 296.67 13.90 -8 -1 0 335.07 17.90 -8 -1 0 342.37 14.50 -8 -1 0 300.07 15.20 8 1 0 312.67 14.80 -8 1 0 329.07 13.60 8 1 0 346.67 15.10 -8 1 0 332.47 16.20 -8 1 0 375.36 18.60 -8 1 0 334.87 13.80 -9 -1 0 4.00 3.90 -9 -1 0 -0.30 2.50 -9 -1 0 3.90 2.00 -9 -1 0 5.00 3.50 -9 1 0 2.30 2.80 9 1 0 3.10 1.20 -9 1 0 10.10 4.60 -9 1 0 8.90 3.60 -9 1 0 -1.50 1.70 -10 -1 0 14.30 4.30 -10 -1 0 25.60 6.40 -10 -1 0 25.40 4.70 -10 -1 0 19.00 5.80 -10 1 0 22.70 4.20 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11.30 2.00 0 2 4 9.40 1.80 -1 -2 -4 533.95 18.20 -1 -2 -4 561.14 19.20 -1 -2 -4 568.54 18.00 1 -2 4 567.24 18.80 1 -2 4 530.45 18.80 -1 -2 -4 541.25 19.30 1 -2 4 545.25 18.60 -1 -2 -4 531.85 18.00 1 -2 4 566.44 18.40 -1 2 -4 533.45 18.30 1 2 4 496.15 18.60 1 2 4 537.55 18.50 -1 2 -4 530.95 18.50 1 2 4 528.55 17.80 1 2 4 558.24 19.20 -1 2 -4 530.55 18.10 -1 2 -4 536.15 19.00 2 -2 4 537.75 19.40 2 -2 4 545.85 19.40 -2 -2 -4 530.95 19.10 2 -2 4 543.05 18.70 -2 -2 -4 553.24 20.10 -2 -2 -4 539.05 19.70 -2 -2 -4 535.95 18.80 -2 2 -4 584.64 18.90 -2 2 -4 554.34 19.80 2 2 4 520.55 19.60 -2 2 -4 537.65 18.90 2 2 4 545.75 19.10 2 2 4 558.34 19.70 -2 2 -4 560.64 19.60 -3 -2 -4 2021.20 62.69 3 -2 4 2051.29 60.69 -3 -2 -4 2082.59 62.39 -3 -2 -4 2014.00 61.09 3 -2 4 1908.81 61.59 -3 -2 -4 2018.10 62.09 -3 2 -4 2036.20 62.19 3 2 4 1990.20 61.99 -3 2 -4 1999.20 61.29 3 2 4 1998.40 62.19 -3 2 -4 2029.60 60.79 -3 2 -4 2064.19 62.29 3 2 4 2103.19 61.39 -4 -2 -4 470.85 19.50 4 -2 4 494.35 17.20 4 -2 4 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16 9.20 5.20 1 -1 -16 9.90 6.10 -1 -1 16 9.50 6.80 -1 -1 16 6.60 4.30 -1 1 16 8.70 4.60 1 1 -16 4.00 7.00 -1 1 16 8.30 4.90 -1 1 16 16.80 6.60 0 -1 16 14.20 5.20 0 -1 16 20.50 8.90 0 -1 -16 12.40 5.90 0 -1 16 23.10 6.60 0 1 -16 10.10 3.00 0 1 -16 5.20 2.60 0 1 16 5.20 7.20 0 1 -16 9.50 5.70 0 1 16 12.00 5.40 1 -1 16 58.29 9.70 -1 -1 -16 57.19 10.90 -1 1 -16 57.19 7.70 1 1 16 66.09 10.50 1 1 16 43.80 10.30 -1 1 -16 82.09 10.70 -1 1 -16 57.99 6.60 -1 1 -16 53.29 12.40 -2 -1 -16 48.60 7.20 -2 -1 -16 48.90 11.20 -2 -1 -16 50.39 11.30 -2 1 -16 58.09 7.60 2 1 16 46.80 11.70 -2 1 -16 82.29 13.20 -2 1 -16 65.09 10.80 -3 -1 -16 10.10 6.00 3 -1 16 1.80 5.30 -3 -1 -16 14.70 5.20 -3 -1 -16 1.50 5.70 -3 1 -16 8.20 6.10 3 1 16 14.80 6.60 -3 1 -16 8.70 6.50 -5 -2 16 128.69 12.10 -5 -2 16 103.99 11.20 -5 2 16 116.59 11.40 -5 2 16 100.79 10.70 -4 -2 16 43.00 9.00 -4 -2 16 52.99 9.40 -4 2 16 38.90 10.10 -4 2 16 63.39 9.10 -4 2 16 60.89 9.20 -3 -2 16 6.70 6.70 3 -2 -16 10.90 4.30 -3 -2 16 2.60 5.60 -3 -2 16 16.60 5.30 -3 -2 16 9.00 4.40 3 -2 -16 17.20 8.20 -3 2 16 9.80 5.20 -3 2 16 38.40 7.70 3 2 -16 8.30 6.00 -3 2 16 16.50 6.60 3 2 -16 0.40 4.70 -2 -2 16 14.50 6.70 -2 -2 16 -4.70 3.70 2 -2 -16 -4.30 4.70 2 -2 -16 -4.50 5.00 -2 -2 16 -2.70 3.70 -2 2 16 5.40 5.00 -2 2 16 -2.30 3.80 -2 2 16 8.40 6.00 2 2 -16 3.20 5.30 -1 -2 16 -3.50 4.20 -1 -2 16 0.60 4.60 1 -2 -16 -4.50 5.20 -1 -2 16 -4.20 5.80 -1 2 16 3.40 4.20 1 2 -16 -2.00 5.10 -1 2 16 -1.50 3.50 -1 2 16 -12.40 5.90 0 -2 16 80.39 10.20 0 -2 -16 64.89 11.80 0 -2 16 75.89 10.10 0 2 16 91.29 10.80 0 2 -16 78.69 10.50 0 2 -16 82.29 7.10 0 2 16 97.99 13.60 0 2 -16 85.09 12.70 0 2 -16 72.09 10.40 -1 -2 -16 -2.60 2.50 -1 -2 -16 5.40 5.70 1 -2 16 6.20 5.40 1 2 16 11.80 7.50 1 2 16 2.20 4.40 -1 2 -16 1.70 5.10 -1 2 -16 -2.40 3.50 -1 2 -16 0.10 4.60 -1 2 -16 8.00 5.40 -2 -2 -16 68.59 13.40 -2 -2 -16 56.99 7.00 2 -2 16 62.49 12.90 2 2 16 56.79 11.20 -2 2 -16 33.30 12.70 -2 2 -16 59.59 8.00 -2 2 -16 78.79 11.10 -3 -2 -16 93.89 13.70 -3 -2 -16 78.59 9.20 -3 -2 -16 128.69 16.70 3 2 16 117.59 13.70 -3 2 -16 98.29 15.90 -3 2 -16 88.39 14.40 -3 2 -16 117.49 10.70 -5 -3 16 2.80 4.50 -5 3 16 -4.00 4.10 -5 3 16 -1.70 4.30 -4 -3 16 76.09 10.00 -4 -3 16 87.89 10.60 -4 3 16 78.49 10.40 -4 3 16 60.39 8.80 -3 -3 16 183.18 14.10 -3 -3 16 160.08 15.30 -3 -3 16 149.79 12.10 -3 -3 16 153.08 12.60 -3 3 16 159.28 12.10 3 3 -16 139.49 13.60 -3 3 16 174.28 13.30 -3 3 16 161.68 14.20 -2 -3 16 9.90 7.00 -2 -3 16 33.20 8.30 -2 -3 16 6.20 4.30 2 -3 -16 14.00 5.60 2 3 -16 4.30 5.70 -2 3 16 18.50 6.60 -2 3 16 19.50 5.20 -2 3 16 22.20 6.20 -1 -3 16 0.70 4.10 -1 -3 16 1.70 4.20 -1 -3 16 11.60 7.30 1 -3 -16 2.10 5.70 1 3 -16 -5.20 5.30 -1 3 16 -4.60 6.10 -1 3 16 -5.70 4.00 1 3 -16 -2.40 2.30 1 3 -16 -0.90 1.90 0 -3 16 5.30 4.30 0 -3 16 -2.60 7.00 0 -3 -16 3.30 5.80 0 -3 16 -2.90 4.10 0 3 -16 7.90 4.60 0 3 -16 5.60 3.50 0 3 16 -0.60 6.90 0 3 16 2.50 4.10 0 3 -16 -1.00 3.80 0 3 -16 -0.60 5.30 -1 -3 -16 31.70 7.70 1 -3 16 36.60 11.20 1 -3 16 23.30 7.30 1 3 16 23.00 9.10 -1 3 -16 39.40 9.00 1 3 16 31.60 8.10 -1 3 -16 33.60 6.80 -1 3 -16 48.50 12.40 -1 3 -16 26.20 6.40 -2 -3 -16 -0.90 3.60 -2 -3 -16 0.30 6.80 2 -3 16 -3.10 5.30 2 3 16 2.30 5.00 -2 3 -16 -0.80 4.40 -2 3 -16 0.10 5.10 -2 3 -16 4.10 6.80 3 -3 16 78.19 11.70 -3 -3 -16 51.89 13.00 -3 -3 -16 50.09 8.20 -3 3 -16 71.79 13.90 -3 3 -16 84.49 10.60 -3 3 -16 79.39 12.40 3 3 16 75.49 12.50 -5 -4 16 61.59 9.80 -5 -4 16 52.99 10.10 -5 4 16 53.39 9.20 -5 4 16 60.49 10.00 -4 -4 16 48.80 9.60 -4 -4 16 45.70 9.00 -4 4 16 51.39 8.20 -4 4 16 54.59 8.70 3 -4 -16 0.60 5.60 -3 -4 16 20.40 6.10 -3 -4 16 16.10 5.90 -3 4 16 17.50 5.00 -3 4 16 12.80 5.30 -3 4 16 14.60 7.10 3 4 -16 -3.20 5.80 -2 -4 16 103.79 12.90 2 -4 -16 109.49 11.20 -2 -4 16 126.19 12.00 2 -4 -16 115.19 10.10 -2 -4 16 126.29 11.90 -2 4 16 121.59 10.90 -2 4 16 113.59 13.00 -2 4 16 119.79 11.70 -1 -4 16 21.40 8.10 -1 -4 16 16.80 5.30 -1 -4 16 13.10 5.50 1 -4 -16 0.30 5.40 1 4 -16 13.60 4.60 -1 4 16 14.40 7.50 -1 4 16 39.80 8.30 1 4 -16 13.00 3.70 1 4 -16 16.30 6.60 0 -4 16 30.40 9.40 0 -4 16 38.70 9.20 0 -4 -16 57.59 11.80 0 -4 16 52.29 9.30 0 4 -16 53.99 6.80 0 4 -16 32.40 8.30 0 4 16 72.09 11.90 0 4 -16 54.89 9.40 0 4 16 49.30 8.60 0 4 -16 53.29 8.10 -1 -4 -16 40.30 9.70 -1 4 -16 59.09 12.60 -1 4 -16 64.49 15.20 -1 4 -16 36.90 7.30 -1 4 -16 54.79 9.50 -2 -4 -16 115.19 14.00 2 -4 16 97.49 13.20 -2 -4 -16 60.79 7.20 -2 4 -16 75.19 11.30 -2 4 -16 63.69 9.30 2 4 16 81.99 12.00 -2 4 -16 99.29 14.60 -3 -4 -16 15.60 5.10 -3 4 -16 11.10 5.70 -4 -5 16 28.90 7.80 -4 -5 16 57.49 9.20 -4 5 16 44.20 8.00 -4 5 16 28.70 6.50 4 5 -16 5.40 10.10 3 -5 -16 0.90 5.70 -3 -5 16 6.10 6.50 -3 -5 16 7.30 4.80 3 5 -16 0.90 6.20 -3 5 16 9.50 4.50 -3 5 16 -1.60 3.60 -2 -5 16 14.90 9.00 -2 -5 16 -1.40 4.10 2 -5 -16 -2.40 3.90 2 -5 -16 1.50 5.30 2 -5 -16 5.40 5.70 -2 -5 16 2.60 4.40 -2 -5 16 0.40 5.90 -2 5 16 3.00 4.40 2 5 -16 3.90 2.90 2 5 -16 -6.90 5.50 2 5 -16 1.10 2.40 -2 5 16 -5.70 8.40 -1 -5 16 250.57 23.40 -1 -5 16 235.48 16.70 -1 -5 16 252.27 17.10 1 5 -16 219.48 11.40 1 5 -16 250.07 19.00 1 5 -16 224.28 15.40 -1 5 16 252.17 16.50 -1 5 16 233.38 18.20 1 5 -16 217.88 11.70 0 -5 -16 -4.20 5.80 0 -5 16 -7.50 12.40 0 -5 16 -4.90 6.00 0 5 -16 -2.00 3.70 0 5 -16 8.00 5.60 0 5 -16 -0.40 4.80 0 5 16 24.20 8.80 0 5 16 -1.70 4.30 0 5 -16 -0.70 5.10 1 -5 16 51.49 10.80 1 -5 16 29.90 8.50 -1 -5 -16 30.00 8.90 1 5 16 24.10 10.90 -1 5 -16 17.70 7.10 -1 5 -16 40.60 9.40 -1 5 -16 29.10 9.40 -1 5 -16 47.20 8.00 2 -5 16 1.20 5.60 -2 -5 -16 -5.20 3.30 -2 -5 -16 -7.90 5.80 2 5 16 -2.80 5.30 -2 5 -16 4.50 7.00 -2 5 -16 0.60 4.80 -2 5 -16 -12.30 4.60 -4 -6 16 -4.80 4.20 -4 6 16 7.60 4.90 -4 6 16 1.30 4.10 -3 -6 16 78.89 16.10 -3 -6 16 50.09 10.50 -3 6 16 24.30 6.20 2 -6 -16 0.90 4.00 -2 -6 16 -17.90 7.00 2 -6 -16 -4.90 5.70 -2 -6 16 -0.70 7.50 -2 -6 16 2.70 7.90 -2 6 16 -1.60 4.70 2 6 -16 -0.20 5.60 1 -6 -16 40.50 9.50 -1 -6 16 66.79 14.90 1 6 -16 43.80 9.30 -1 6 16 24.30 6.60 1 6 -16 58.09 9.00 1 6 -16 24.70 7.20 0 -6 -16 -7.90 5.90 0 -6 16 11.60 6.40 0 -6 16 2.80 5.60 0 6 -16 2.70 6.50 0 6 -16 4.00 5.20 1 -6 16 150.68 14.50 -1 -6 -16 117.89 14.70 1 -6 16 133.59 14.30 1 6 16 134.59 13.70 -1 6 -16 131.19 10.90 -1 6 -16 139.39 13.20 -1 6 -16 131.29 15.50 2 -6 16 9.60 6.70 -2 -6 -16 15.40 7.90 -2 6 -16 8.10 7.60 -2 6 -16 20.80 6.70 2 6 16 17.00 6.90 -3 -7 16 3.00 4.80 -3 -7 16 7.80 6.50 3 7 -16 4.10 6.60 -3 7 16 -5.50 4.70 2 -7 -16 -4.60 3.90 2 -7 -16 -3.10 6.00 -2 -7 16 8.10 6.10 -2 -7 16 0.90 5.40 -2 7 16 5.80 5.40 2 7 -16 4.20 6.10 -1 -7 16 118.99 12.50 1 -7 -16 110.79 12.40 -1 -7 16 88.09 12.20 -1 7 16 141.79 19.90 1 7 -16 137.09 14.00 1 7 -16 106.49 11.30 0 -7 16 3.10 4.80 0 -7 -16 -0.40 5.30 0 -7 -16 -5.50 6.60 0 -7 16 -5.70 4.70 0 7 -16 -2.60 4.70 0 7 -16 -7.20 6.00 0 7 16 1.00 6.10 -1 -7 -16 3.20 7.30 1 -7 16 -3.30 4.90 1 -7 16 0.50 5.20 1 7 16 -2.50 5.00 -1 7 -16 4.20 5.30 -1 7 -16 2.20 6.50 -3 -8 16 8.40 6.10 -3 -8 16 4.30 5.70 -3 8 16 12.90 6.00 -2 -8 16 26.60 6.60 2 -8 -16 12.80 4.80 -2 -8 16 27.60 7.20 -2 8 16 30.40 11.60 2 8 -16 -6.90 6.30 1 -8 -16 10.80 5.40 -1 -8 16 2.50 5.00 -1 -8 16 -7.30 4.70 1 -8 -16 5.10 7.30 -1 8 16 -2.60 7.50 1 8 -16 -3.10 5.10 1 8 -16 0.80 5.80 0 -8 -16 3.60 5.10 0 -8 16 -3.40 4.50 0 -8 -16 3.50 7.50 0 -8 16 4.80 5.10 0 8 16 0.00 5.60 0 8 -16 3.60 6.10 0 8 -16 4.30 5.70 -4 0 17 -1.20 5.10 -3 0 17 182.58 14.00 -3 0 17 176.38 15.00 2 0 -17 -7.00 6.40 -2 0 17 2.20 4.30 -2 0 17 -3.20 8.20 0 0 17 -0.30 4.80 0 0 -17 -2.10 6.40 1 0 17 -1.30 5.10 -1 0 -17 7.90 7.20 -3 -1 17 19.20 6.70 -3 -1 17 29.30 11.10 -3 1 17 37.90 8.60 -3 1 17 28.00 7.30 2 -1 -17 0.90 6.60 -2 -1 17 21.00 6.40 -2 1 17 20.10 6.70 -2 1 17 14.90 7.80 -1 -1 17 128.49 15.70 -1 -1 17 126.89 16.60 -1 1 17 121.99 12.60 0 -1 -17 29.40 9.30 0 1 17 41.90 9.60 0 1 -17 63.59 14.20 -1 -1 -17 -2.10 3.30 1 -1 17 -6.10 5.10 -1 -1 -17 -6.60 6.60 -1 1 -17 1.70 6.20 -1 1 -17 1.90 7.30 -1 1 -17 -3.70 3.50 1 1 17 5.30 5.60 3 -2 -17 -1.50 7.60 -3 2 17 3.40 5.00 -3 2 17 5.20 4.50 2 -2 -17 -2.20 7.00 2 2 -17 -8.00 6.80 -2 2 17 -6.00 8.40 -2 2 17 5.90 4.80 -1 -2 17 -5.30 4.60 1 -2 -17 -2.20 6.20 1 2 -17 -2.90 6.40 -1 2 17 -10.50 7.20 0 -2 17 2.10 5.20 0 -2 -17 -2.30 6.90 0 -2 17 5.30 5.50 0 2 -17 2.80 7.30 0 2 17 8.00 5.30 0 2 -17 -3.50 3.00 -1 -2 -17 44.70 10.40 1 -2 17 52.09 10.90 -1 2 -17 32.00 9.20 -1 2 -17 56.39 10.80 1 2 17 41.50 10.00 -3 -3 17 35.10 11.10 -3 -3 17 6.30 5.60 -3 3 17 14.90 6.60 -3 3 17 14.60 5.20 -2 -3 17 -4.00 4.70 2 -3 -17 -3.00 7.50 -2 -3 17 -9.80 4.40 -2 3 17 -0.80 4.30 2 3 -17 -0.30 7.00 -1 -3 17 0.50 5.40 -1 -3 17 -3.70 4.90 1 -3 -17 -11.40 6.70 -1 3 17 3.00 5.80 1 3 -17 -10.30 5.90 0 -3 17 108.59 12.50 0 -3 17 93.29 12.20 0 3 17 101.89 12.10 0 3 -17 108.59 15.30 0 3 -17 75.09 12.30 1 -3 17 22.40 7.40 -1 -3 -17 20.50 8.70 1 3 17 16.80 7.00 -1 3 -17 50.19 10.50 -1 3 -17 5.00 4.60 -3 -4 17 73.69 11.30 -3 4 17 55.69 15.10 -2 -4 17 15.10 5.60 2 -4 -17 12.50 5.60 -2 -4 17 11.10 5.60 2 4 -17 -7.90 7.20 -1 -4 17 28.50 7.60 -1 -4 17 38.30 9.60 -1 4 17 52.09 9.70 0 -4 -17 -8.00 7.70 0 -4 17 18.10 6.30 0 -4 17 13.70 6.00 0 4 -17 7.00 8.30 0 4 -17 3.90 5.90 0 4 17 7.90 5.80 0 4 -17 -1.50 3.90 -2 -5 17 283.97 19.30 -2 -5 17 325.87 19.90 -2 5 17 279.87 20.30 1 -5 -17 5.10 5.40 -1 -5 17 -7.00 4.70 -1 -5 17 -0.10 5.40 1 -5 -17 -1.30 10.90 -1 5 17 -4.30 4.90 1 5 -17 2.30 7.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 3460 _shelx_res_file ; TITL D8_7074_a.res in P2(1)/n D8_6074_a.res created by SHELXL-2016/6 at 15:39:27 on 21-Jun-2023 REM Old TITL D8_7074 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.116, Rweak 0.005, Alpha 0.027 REM 1.269 for 128 systematic absences, Orientation as input REM Formula found by SHELXT: C18 I2 CELL 0.71073 8.0022 15.0735 12.2506 90.000 96.2749 90.000 ZERR 4.000 0.0003 0.0007 0.0005 0.000 0.0017 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H I UNIT 72 32 8 TEMP -173.150 SIZE 0.131 0.145 0.171 L.S. 10 BOND $H LIST 4 ACTA CONF HTAB FMAP 2 PLAN 20 omit -1 0 1 omit -3 55 WGHT 0.014200 7.139000 FVAR 0.25688 I1 3 0.823840 0.703405 0.182751 11.00000 0.02902 0.02681 = 0.02568 0.01045 -0.00015 -0.00824 I2 3 0.034647 0.120546 0.564039 11.00000 0.03161 0.01874 = 0.02455 0.00300 0.00495 -0.00641 C1 1 0.543335 0.477807 0.341337 11.00000 0.02528 0.01401 = 0.01745 -0.00413 0.01042 -0.00071 C2 1 0.614139 0.424267 0.429168 11.00000 0.02290 0.01344 = 0.01801 -0.00327 0.00673 0.00094 C3 1 0.784057 0.434800 0.476028 11.00000 0.02089 0.02035 = 0.02163 -0.00197 0.00614 -0.00320 AFIX 43 H3 2 0.853257 0.477816 0.446422 11.00000 -1.20000 AFIX 0 C4 1 0.848586 0.384217 0.562448 11.00000 0.02301 0.02244 = 0.02113 -0.00442 0.00072 0.00027 AFIX 43 H4 2 0.961958 0.392364 0.592776 11.00000 -1.20000 AFIX 0 C5 1 0.747040 0.319007 0.607816 11.00000 0.02973 0.01839 = 0.02081 0.00042 0.00310 0.00277 AFIX 43 H5 2 0.792490 0.284632 0.668972 11.00000 -1.20000 AFIX 0 C6 1 0.586734 0.305938 0.564251 11.00000 0.02672 0.01371 = 0.01934 -0.00177 0.00660 -0.00098 AFIX 43 H6 2 0.520936 0.261846 0.594840 11.00000 -1.20000 AFIX 0 C7 1 0.513889 0.357156 0.472917 11.00000 0.02376 0.01363 = 0.01710 -0.00571 0.00662 0.00007 C8 1 0.346564 0.342973 0.424463 11.00000 0.02307 0.01509 = 0.02035 -0.00384 0.00935 -0.00091 C9 1 0.276997 0.395326 0.335310 11.00000 0.02089 0.01718 = 0.02004 -0.00491 0.00517 0.00094 C10 1 0.109389 0.382629 0.284629 11.00000 0.02562 0.02794 = 0.02711 -0.00267 0.00615 -0.00512 AFIX 43 H10 2 0.042007 0.337285 0.311229 11.00000 -1.20000 AFIX 0 C11 1 0.043955 0.434031 0.199048 11.00000 0.02258 0.03363 = 0.03193 -0.00287 -0.00164 0.00049 AFIX 43 H11 2 -0.067695 0.424074 0.166417 11.00000 -1.20000 AFIX 0 C12 1 0.141317 0.501843 0.158849 11.00000 0.03279 0.02766 = 0.02408 0.00092 0.00212 0.00562 AFIX 43 H12 2 0.094835 0.537029 0.098712 11.00000 -1.20000 AFIX 0 C13 1 0.301022 0.517817 0.204761 11.00000 0.02738 0.02225 = 0.02155 -0.00108 0.00777 0.00093 AFIX 43 H13 2 0.363688 0.564785 0.177326 11.00000 -1.20000 AFIX 0 C14 1 0.376083 0.464491 0.294272 11.00000 0.02678 0.01566 = 0.01584 -0.00340 0.00855 0.00116 C15 1 0.641514 0.546378 0.297604 11.00000 0.02343 0.01886 = 0.01884 -0.00176 0.00548 0.00200 C16 1 0.713293 0.604692 0.256391 11.00000 0.02663 0.02206 = 0.01972 0.00161 0.00554 -0.00432 C17 1 0.248400 0.273695 0.466058 11.00000 0.02511 0.01993 = 0.02253 -0.00288 0.00461 0.00026 C18 1 0.168419 0.215659 0.500834 11.00000 0.02739 0.01848 = 0.02279 -0.00122 0.00456 -0.00477 HKLF 4 REM D8_7074_a.res in P2(1)/n REM R1 = 0.0263 for 3084 Fo > 4sig(Fo) and 0.0298 for all 3373 data REM 181 parameters refined using 0 restraints END WGHT 0.0142 7.1390 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.412, deepest hole -0.901, 1-sigma level 0.120 Q1 1 0.8160 0.6651 0.1370 11.00000 0.05 1.41 Q2 1 0.1384 0.1026 0.5766 11.00000 0.05 1.41 Q3 1 0.7580 0.7266 0.2222 11.00000 0.05 0.82 Q4 1 0.8576 0.7154 0.1723 11.00000 0.05 0.54 Q5 1 0.4370 0.3459 0.4395 11.00000 0.05 0.52 Q6 1 0.8288 0.3969 0.5028 11.00000 0.05 0.49 Q7 1 0.3603 0.4834 0.2425 11.00000 0.05 0.44 Q8 1 0.1958 0.3891 0.3157 11.00000 0.05 0.43 Q9 1 0.7011 0.4175 0.4475 11.00000 0.05 0.43 Q10 1 0.3339 0.3675 0.3789 11.00000 0.05 0.42 Q11 1 0.4711 0.4676 0.3015 11.00000 0.05 0.41 Q12 1 0.6222 0.5813 0.2359 11.00000 0.05 0.41 Q13 1 0.7030 0.7100 0.1635 11.00000 0.05 0.40 Q14 1 0.1051 0.4651 0.1793 11.00000 0.05 0.40 Q15 1 0.2433 0.2584 0.5165 11.00000 0.05 0.38 Q16 1 -0.0572 0.1810 0.5849 11.00000 0.05 0.38 Q17 1 0.1020 0.3963 0.2239 11.00000 0.05 0.38 Q18 1 1.0199 0.4674 0.5631 11.00000 0.05 0.38 Q19 1 0.5707 0.3818 0.4340 11.00000 0.05 0.37 Q20 1 0.7157 0.5594 0.2646 11.00000 0.05 0.36 ; _shelx_res_checksum 91092 data_global _journal_date_recd_electronic 2023-06-12 _journal_date_accepted 2023-06-22 _journal_name_full 'IUCrData' _journal_year 2023 _journal_volume 8 _journal_issue 7 _journal_page_first 0 _journal_page_last 0 _journal_paper_category HO _journal_paper_doi 10.1107/S2414314623005539 _journal_coeditor_code HB4433 _publ_contact_author_name 'Jared Pienkos' _publ_contact_author_address ; Department of Chemistry and Physics University of Tennessee at Chattanooga Chattanooga TN 37403 USA ; _publ_contact_author_email jared-pienkos@utc.edu _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ; 9,10-Bis(iodoethynyl)anthracene ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Antoine, Nehemiah' ; Both authors contributed equally ; ; Department of Chemistry and Physics University of Tennessee at Chattanooga Chattanooga TN 37403 USA ; 'James, Marisa' ; Both authors contributed equally ; ; Department of Chemistry and Physics University of Tennessee at Chattanooga Chattanooga TN 37403 USA ; 'Dungey, Keenan' . ; Department of Chemistry and Physics University of Tennessee at Chattanooga Chattanooga TN 37403 USA ; 'McMillen, Colin' . ; Department of Chemistry Clemson University Clemson SC 29634 USA ; 'Pienkos, Jared' . ; Department of Chemistry and Physics University of Tennessee at Chattanooga Chattanooga TN 37403 USA ; _publ_section_synopsis ; The title compound exhibits I...\p halogen bonding and \p-stacking in its extended structure. ;