data_4000358 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'C27 H18 In N3 O3' _chemical_formula_weight 547.26 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4815(6) _cell_length_b 10.3948(7) _cell_length_c 13.2348(9) _cell_angle_alpha 108.763(6) _cell_angle_beta 97.664(6) _cell_angle_gamma 90.375(6) _cell_volume 1093.43(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.662 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548 _exptl_absorpt_coefficient_mu 1.117 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 7871 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0196 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 35.88 _reflns_number_total 7871 _reflns_number_gt 6611 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.223(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7871 _refine_ls_number_parameters 308 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1259 _refine_ls_wR_factor_gt 0.1156 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group In In 0.215486(17) 0.306239(14) 0.246273(11) 0.04169(8) Uani 1 1 d . . . N1A N 0.4289(2) 0.1911(2) 0.18586(17) 0.0460(4) Uani 1 1 d . . . C2A C 0.5221(3) 0.2105(3) 0.1192(2) 0.0560(6) Uani 1 1 d . . . H2A H 0.5037 0.2823 0.0925 0.067 Uiso 1 1 calc R . . C3A C 0.6472(4) 0.1274(4) 0.0873(3) 0.0684(9) Uani 1 1 d . . . H3A H 0.7111 0.1437 0.0404 0.082 Uiso 1 1 calc R . . C4A C 0.6735(4) 0.0226(4) 0.1261(3) 0.0724(10) Uani 1 1 d . . . H4A H 0.7569 -0.0332 0.1058 0.087 Uiso 1 1 calc R . . C5A C 0.4244(3) 0.0034(3) 0.8028(3) 0.0596(7) Uani 1 1 d . . . C6A C 0.4042(5) 0.1098(3) 0.7580(4) 0.0790(11) Uani 1 1 d . . . H6A H 0.3259 0.1717 0.7771 0.095 Uiso 1 1 calc R . . C7A C 0.5007(5) 0.1203(3) 0.6870(4) 0.0726(10) Uani 1 1 d . . . H7A H 0.4865 0.1904 0.6579 0.087 Uiso 1 1 calc R . . C8A C 0.6229(4) 0.0290(3) 0.6549(3) 0.0608(7) Uani 1 1 d . . . H8A H 0.6843 0.0383 0.6043 0.073 Uiso 1 1 calc R . . C9A C 0.3500(3) 0.0751(2) 0.2998(2) 0.0474(5) Uani 1 1 d . . . C10A C 0.4518(3) 0.0869(2) 0.2265(2) 0.0464(5) Uani 1 1 d . . . O11A O 0.2362(2) 0.1591(2) 0.32575(17) 0.0547(4) Uani 1 1 d . . . N1B N 0.2272(3) 0.41844(19) 0.12470(16) 0.0431(4) Uani 1 1 d . . . C2B C 0.3099(4) 0.5321(3) 0.1360(2) 0.0542(6) Uani 1 1 d . . . H2B H 0.3662 0.5802 0.2031 0.065 Uiso 1 1 calc R . . C3B C 0.3150(4) 0.5822(3) 0.0493(3) 0.0613(7) Uani 1 1 d . . . H3B H 0.3747 0.6616 0.0590 0.074 Uiso 1 1 calc R . . C4B C 0.7676(4) 0.4865(3) 0.0475(3) 0.0589(6) Uani 1 1 d . . . H4B H 0.7654 0.4534 0.1048 0.071 Uiso 1 1 calc R . . C5B C 0.1418(3) 0.3915(3) 0.9364(2) 0.0488(5) Uani 1 1 d . . . C6B C 0.0538(4) 0.3123(4) 0.8378(2) 0.0603(7) Uani 1 1 d . . . H6B H 0.0507 0.3389 0.7769 0.072 Uiso 1 1 calc R . . C7B C 0.0273(3) 0.8047(4) 0.1673(2) 0.0619(7) Uani 1 1 d . . . H7B H 0.0834 0.8577 0.2330 0.074 Uiso 1 1 calc R . . C8B C 0.0290(3) 0.8473(3) 0.0774(2) 0.0516(5) Uani 1 1 d . . . H8B H 0.0865 0.9272 0.0848 0.062 Uiso 1 1 calc R . . C9B C 0.0531(2) 0.2268(2) 0.02252(18) 0.0416(4) Uani 1 1 d . . . C10B C 0.1424(2) 0.3484(2) 0.02784(17) 0.0399(4) Uani 1 1 d . . . O11B O 0.0537(2) 0.19165(17) 0.10931(14) 0.0467(3) Uani 1 1 d . . . N1C N 0.0286(2) 0.4348(2) 0.32868(15) 0.0392(3) Uani 1 1 d . . . C2C C 0.1279(3) 0.5888(3) 0.68588(19) 0.0455(4) Uani 1 1 d . . . H2C H 0.1713 0.6730 0.7318 0.055 Uiso 1 1 calc R . . C3C C 0.2296(3) 0.4922(3) 0.6350(2) 0.0510(5) Uani 1 1 d . . . H3C H 0.3388 0.5121 0.6463 0.061 Uiso 1 1 calc R . . C4C C 0.1670(3) 0.3679(3) 0.5684(2) 0.0515(5) Uani 1 1 d . . . H4C H 0.2340 0.3020 0.5348 0.062 Uiso 1 1 calc R . . C5C C 0.0002(3) 0.6611(2) 0.44966(18) 0.0454(4) Uani 1 1 d . . . C6C C 0.0751(4) 0.7856(3) 0.5195(2) 0.0587(6) Uani 1 1 d . . . H6C H 0.0150 0.8559 0.5553 0.070 Uiso 1 1 calc R . . C7C C 0.7613(4) 0.1991(3) 0.4665(2) 0.0629(7) Uani 1 1 d . . . H7C H 0.7119 0.1165 0.4217 0.076 Uiso 1 1 calc R . . C8C C 0.6672(3) 0.3029(3) 0.5170(2) 0.0568(6) Uani 1 1 d . . . H8C H 0.5569 0.2892 0.5028 0.068 Uiso 1 1 calc R . . C9C C 0.2659(3) 0.5735(2) 0.41186(17) 0.0439(4) Uani 1 1 d . . . C10C C 0.0945(2) 0.5567(2) 0.39611(15) 0.0391(4) Uani 1 1 d . . . O11C O 0.3511(2) 0.4733(2) 0.36154(15) 0.0525(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In 0.04105(10) 0.04511(11) 0.04091(10) 0.01538(6) 0.00918(6) 0.00523(7) N1A 0.0399(8) 0.0517(10) 0.0463(9) 0.0134(8) 0.0123(7) 0.0025(8) C2A 0.0447(11) 0.0684(16) 0.0536(13) 0.0147(11) 0.0160(10) -0.0015(11) C3A 0.0442(12) 0.083(2) 0.0666(18) 0.0042(15) 0.0214(12) 0.0011(14) C4A 0.0448(13) 0.076(2) 0.076(2) -0.0053(16) 0.0127(13) 0.0156(14) C5A 0.0461(12) 0.0531(13) 0.0618(15) -0.0023(11) -0.0020(11) 0.0099(11) C6A 0.0660(18) 0.0466(13) 0.104(3) 0.0066(15) -0.0140(19) 0.0141(14) C7A 0.0689(19) 0.0463(13) 0.096(3) 0.0258(15) -0.0182(19) 0.0018(14) C8A 0.0609(15) 0.0536(13) 0.0691(17) 0.0290(13) -0.0092(13) -0.0042(12) C9A 0.0405(10) 0.0443(10) 0.0543(12) 0.0141(9) 0.0003(9) 0.0023(9) C10A 0.0404(9) 0.0430(10) 0.0476(11) 0.0066(8) -0.0014(8) 0.0025(8) O11A 0.0545(10) 0.0648(11) 0.0595(11) 0.0351(9) 0.0203(8) 0.0143(9) N1B 0.0470(9) 0.0392(8) 0.0436(9) 0.0131(7) 0.0086(7) 0.0003(7) C2B 0.0632(15) 0.0446(10) 0.0558(13) 0.0168(9) 0.0111(11) -0.0047(11) C3B 0.0664(16) 0.0539(13) 0.0737(18) 0.0316(13) 0.0181(14) -0.0012(12) C4B 0.0649(15) 0.0640(15) 0.0629(16) 0.0372(13) 0.0196(13) 0.0101(13) C5B 0.0449(10) 0.0615(13) 0.0478(11) 0.0262(10) 0.0117(9) 0.0121(10) C6B 0.0526(13) 0.088(2) 0.0452(12) 0.0291(13) 0.0051(10) 0.0077(14) C7B 0.0475(12) 0.0855(19) 0.0435(12) 0.0108(12) 0.0006(9) 0.0035(13) C8B 0.0400(10) 0.0557(12) 0.0515(12) 0.0077(10) 0.0057(9) 0.0009(10) C9B 0.0361(8) 0.0414(9) 0.0465(10) 0.0117(7) 0.0096(7) 0.0070(8) C10B 0.0376(8) 0.0410(9) 0.0429(9) 0.0144(7) 0.0095(7) 0.0083(8) O11B 0.0496(8) 0.0436(7) 0.0481(8) 0.0166(6) 0.0067(7) -0.0046(7) N1C 0.0364(7) 0.0454(8) 0.0348(7) 0.0121(6) 0.0046(6) -0.0005(7) C2C 0.0380(9) 0.0567(12) 0.0399(10) 0.0149(8) 0.0011(7) -0.0041(9) C3C 0.0368(9) 0.0725(16) 0.0457(11) 0.0220(11) 0.0064(8) 0.0036(10) C4C 0.0489(11) 0.0645(14) 0.0452(11) 0.0208(10) 0.0137(9) 0.0120(11) C5C 0.0508(11) 0.0500(10) 0.0368(9) 0.0150(8) 0.0095(8) 0.0039(9) C6C 0.0739(18) 0.0486(12) 0.0498(13) 0.0090(10) 0.0136(12) 0.0015(12) C7C 0.0756(19) 0.0529(13) 0.0523(14) 0.0068(10) 0.0083(13) -0.0154(13) C8C 0.0518(13) 0.0634(14) 0.0485(12) 0.0109(10) 0.0030(10) -0.0175(12) C9C 0.0414(9) 0.0521(11) 0.0372(9) 0.0137(8) 0.0043(7) -0.0040(9) C10C 0.0406(9) 0.0454(9) 0.0326(8) 0.0143(7) 0.0055(7) -0.0003(8) O11C 0.0361(7) 0.0652(11) 0.0485(9) 0.0085(8) 0.0047(6) -0.0010(7)