# Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email katsuyuki@faculty.chiba-u.jp _publ_contact_author_name 'Katsuyuki Ogura' _journal_name_full Org.Biomol.Chem. _journal_coden_Cambridge 0177 _publ_contact_author_address ; Materials Technology, Faculty of Engineering Chiba University 1-33 Yayoicho, Inageku Chiba 263-8522 JAPAN ; _publ_section_title ; Formation of gold-like metal-lustrous inclusion crystals from 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole host and an electron-donating aromatic Guest ; loop_ _publ_author_name 'Katsuyuki Ogura' 'Rui Zhao' 'Takashi Mizuoka' 'Motohiro Akazome' 'Shoji Matsumoto' data_complex_3 _database_code_CSD 205806 _chemical_name_common ;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2- thienyl)pyrrole/toluene complex ; _exptl_crystal_description Plate _exptl_crystal_colour Gold-like _exptl_crystal_preparation 'crystallized from toluene' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _chemical_formula_sum 'C63 H30 N14 S4' _chemical_formula_weight 1111.29 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_cell_setting Monoclinic _cell_length_a 10.031(3) _cell_length_b 27.595(6) _cell_length_c 11.908(5) _cell_angle_alpha 90.00 _cell_angle_beta 124.13(5) _cell_angle_gamma 90.00 _cell_volume 2728.(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 28.14 _cell_measurement_theta_max 29.97 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.353 _exptl_crystal_F_000 1156 _exptl_absorpt_coefficient_mu 2.07 _exptl_absorpt_correction_type none _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _diffrn_reflns_number 5626 _diffrn_reflns_theta_max 70.08 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_full 70.08 _diffrn_reflns_av_R_equivalents 0.013 _diffrn_radiation_type ' CuK\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 12 _reflns_d_resolution_low 2.63 _reflns_d_resolution_high 0.64 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _reflns_number_total 5615 _refine_ls_R_factor_all 0.077 _refine_ls_wR_factor_all 0.116 _refine_ls_goodness_of_fit_all 1.457 _reflns_number_gt 3549 _reflns_threshold_expression 'I> 3.00 sigma(I)' _refine_ls_R_factor_gt 0.051 _refine_ls_wR_factor_gt 0.110 _refine_ls_goodness_of_fit_gt 1.012 _refine_ls_number_reflns 3870 _refine_ls_number_parameters 362 _refine_ls_number_restraints 0 _refine_ls_number_constraints 11 _refine_ls_wR_factor_ref 0.111 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_structure_factor_coef F^2^ _refine_special_details ; Refinement on F^2^. ; _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1 / ( s^2^(Fo^2^) + 0.14000 * Fo^2^) ; _refine_diff_density_max 0.95 _refine_diff_density_min -0.46 _refine_diff_density_rms 0.07 _refine_ls_extinction_method None _atom_type_scat_source 'eD.Waasmaier&A.Kirfel,Acta Cryst.1995,A51,f 416-431' _computing_data_reduction 'maXus (Mackay et al., 1999)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_molecular_graphics 'Ortep (Johnson, 1976)' _computing_publication_material 'maXus (Mackay etal., 1999)' _computing_structure_refinement 'maXus (Mackay etal., 1999)' #_computing_structure_solution 'maXus (Mackay etal., 1999)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 0.04248 _diffrn_orient_matrix_UB_12 0.02714 _diffrn_orient_matrix_UB_13 0.06540 _diffrn_orient_matrix_UB_21 -0.07252 _diffrn_orient_matrix_UB_22 0.02250 _diffrn_orient_matrix_UB_23 -0.05633 _diffrn_orient_matrix_UB_31 -0.05683 _diffrn_orient_matrix_UB_32 -0.00838 _diffrn_orient_matrix_UB_33 0.06029 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type S1 -0.09638(10) 0.21790(3) 0.46998(8) 0.0593(4) 1.00 Uij S2 0.29476(10) 0.09311(3) 0.34760(9) 0.0618(4) 1.00 Uij N1 -0.2154(6) 0.13793(14) 0.6010(6) 0.140(3) 1.00 Uij N2 -0.5104(4) 0.23131(12) 0.6728(3) 0.0820(19) 1.00 Uij N3 -0.4242(5) 0.34212(14) 0.5430(5) 0.116(3) 1.00 Uij N4 0.1477(3) 0.19366(9) 0.3784(3) 0.0517(12) 1.00 Uij N5 0.5935(5) 0.00183(15) 0.1759(5) 0.109(3) 1.00 Uij N6 0.4076(5) -0.10576(13) 0.2496(4) 0.097(2) 1.00 Uij N7 0.2261(5) -0.01193(12) 0.4290(4) 0.099(2) 1.00 Uij C1 -0.2668(5) 0.17535(14) 0.5918(4) 0.082(2) 1.00 Uij C2 -0.3298(4) 0.22236(12) 0.5839(4) 0.0638(18) 1.00 Uij C3 -0.2906(4) 0.26229(12) 0.5410(3) 0.0587(16) 1.00 Uij C4 -0.1856(4) 0.26634(11) 0.4965(3) 0.0565(16) 1.00 Uij C5 -0.1393(5) 0.30991(12) 0.4695(4) 0.0705(19) 1.00 Uij C6 -0.0343(5) 0.30410(12) 0.4305(4) 0.0709(19) 1.00 Uij C7 0.0027(4) 0.25596(11) 0.4252(3) 0.0537(15) 1.00 Uij C8 0.1037(4) 0.24090(11) 0.3819(3) 0.0537(15) 1.00 Uij C9 0.1713(4) 0.27038(12) 0.3316(3) 0.0637(17) 1.00 Uij C10 0.2552(4) 0.24167(12) 0.2977(3) 0.0617(17) 1.00 Uij C11 0.2416(4) 0.19363(11) 0.3273(3) 0.0527(15) 1.00 Uij C12 0.3102(4) 0.15166(11) 0.3063(3) 0.0589(16) 1.00 Uij C13 0.3941(5) 0.15298(13) 0.2455(4) 0.080(2) 1.00 Uij C14 0.4455(5) 0.10782(13) 0.2341(4) 0.079(2) 1.00 Uij C15 0.4006(4) 0.07077(12) 0.2831(3) 0.0585(16) 1.00 Uij C16 0.4234(4) 0.02047(12) 0.2718(3) 0.0592(16) 1.00 Uij C17 0.3686(4) -0.01903(12) 0.3053(3) 0.0603(16) 1.00 Uij C18 0.2866(4) -0.01475(12) 0.3718(4) 0.0665(18) 1.00 Uij C19 -0.4323(4) 0.22659(12) 0.6323(4) 0.0674(19) 1.00 Uij C20 -0.3657(5) 0.30739(13) 0.5417(4) 0.075(2) 1.00 Uij C21 0.1083(4) 0.15220(10) 0.4280(3) 0.0578(16) 1.00 Uij C22 0.2073(5) 0.14094(13) 0.5644(4) 0.0720(19) 1.00 Uij C23 0.1705(7) 0.10130(17) 0.6136(6) 0.111(3) 1.00 Uij C24 0.0385(8) 0.07409(17) 0.5279(8) 0.135(4) 1.00 Uij C25 -0.0592(7) 0.08501(18) 0.3942(9) 0.124(4) 1.00 Uij C26 -0.0252(5) 0.12490(14) 0.3396(5) 0.084(2) 1.00 Uij C27 0.5161(5) 0.00953(12) 0.2156(4) 0.073(2) 1.00 Uij C28 0.3929(4) -0.06729(13) 0.2759(4) 0.0699(19) 1.00 Uij C29 -0.0049(9) 0.0480(3) 0.0067(7) 0.122(2) 1.00 Uiso C30 -0.0748(11) 0.0239(4) 0.0609(8) 0.149(3) 1.00 Uiso C31 -0.0628(10) -0.0301(3) 0.0534(8) 0.140(3) 1.00 Uiso C32 -0.124(2) -0.0508(7) 0.1019(16) 0.154(6) 0.50 Uiso H5 -0.184188 0.339748 0.476690 0.077003 1.00 Uiso H6 0.015413 0.329083 0.409962 0.076643 1.00 Uiso H9 0.167688 0.305319 0.319481 0.069433 1.00 Uiso H10 0.317503 0.249212 0.261554 0.105956 1.00 Uiso H13 0.415559 0.182965 0.221711 0.128106 1.00 Uiso H14 0.510332 0.100657 0.203370 0.116519 1.00 Uiso H22 0.300871 0.161316 0.623291 0.078838 1.00 Uiso H23 0.233(7) 0.093(2) 0.708(6) 0.106067 1.00 Uiso H24 0.010(4) 0.0440(13) 0.552(3) 0.047969 1.00 Uiso H25 -0.135(5) 0.0711(15) 0.331(4) 0.059637 1.00 Uiso H26 -0.081(5) 0.1338(16) 0.250(5) 0.077276 1.00 Uiso 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 S1 0.0557(5) 0.0392(4) 0.0641(5) 0.0012(3) 0.0441(4) 0.0004(3) S2 0.0601(5) 0.0398(4) 0.0659(5) -.0014(3) 0.0467(4) 0.0001(3) N1 0.156(4) 0.052(2) 0.173(4) 0.016(2) 0.138(4) 0.015(2) N2 0.073(2) 0.0644(19) 0.085(2) -.0021(15) 0.0595(19) -.0075(16) N3 0.107(3) 0.065(2) 0.140(4) 0.019(2) 0.093(3) 0.001(2) N4 0.0449(13) 0.0389(12) 0.0533(14) -.0003(10) 0.0332(12) 0.0012(10) N5 0.100(3) 0.077(2) 0.121(3) 0.003(2) 0.087(3) -.008(2) N6 0.086(2) 0.0497(18) 0.111(3) 0.0022(17) 0.057(2) -.0108(18) N7 0.101(3) 0.0575(19) 0.108(3) -.0091(18) 0.080(3) 0.0006(18) C1 0.079(2) 0.055(2) 0.090(3) -.0003(18) 0.067(2) -.0009(18) C2 0.0543(19) 0.0517(18) 0.064(2) -.0008(15) 0.0408(17) -.0068(15) C3 0.0490(17) 0.0530(18) 0.0543(17) 0.0016(14) 0.0338(15) -.0068(14) C4 0.0489(17) 0.0454(15) 0.0551(17) 0.0036(13) 0.0336(15) -.0015(13) C5 0.071(2) 0.0432(17) 0.073(2) 0.0034(15) 0.0513(19) 0.0011(15) C6 0.076(2) 0.0392(15) 0.074(2) -.0010(15) 0.055(2) 0.0002(15) C7 0.0505(17) 0.0406(15) 0.0515(16) -.0002(12) 0.0345(15) 0.0014(12) C8 0.0512(17) 0.0393(14) 0.0518(16) 0.0025(12) 0.0347(15) 0.0033(12) C9 0.063(2) 0.0416(16) 0.065(2) 0.0022(14) 0.0448(18) 0.0078(14) C10 0.0599(19) 0.0451(16) 0.0602(18) 0.0014(14) 0.0431(17) 0.0069(14) C11 0.0468(16) 0.0441(15) 0.0498(15) -.0004(13) 0.0328(14) 0.0018(12) C12 0.0537(18) 0.0410(15) 0.0618(18) -.0030(13) 0.0401(16) 0.0011(13) C13 0.076(2) 0.0488(18) 0.091(3) 0.0011(17) 0.066(2) 0.0048(17) C14 0.072(2) 0.0498(18) 0.093(3) 0.0011(16) 0.066(2) 0.0017(18) C15 0.0493(17) 0.0474(17) 0.0600(18) -.0017(13) 0.0383(16) -.0038(13) C16 0.0496(17) 0.0471(16) 0.0585(18) 0.0010(13) 0.0334(15) -.0039(14) C17 0.0502(17) 0.0445(16) 0.0615(19) -.0010(13) 0.0326(16) -.0012(14) C18 0.063(2) 0.0413(16) 0.068(2) -.0052(14) 0.0406(19) -.0024(14) C19 0.059(2) 0.0546(19) 0.066(2) -.0038(16) 0.0439(18) -.0074(16) C20 0.067(2) 0.0528(19) 0.080(2) 0.0009(17) 0.052(2) -.0023(17) C21 0.0497(16) 0.0355(14) 0.0691(19) -.0009(12) 0.0435(16) -.0002(13) C22 0.068(2) 0.0513(18) 0.075(2) 0.0075(16) 0.053(2) 0.0140(16) C23 0.110(4) 0.067(3) 0.126(4) 0.021(3) 0.094(4) 0.035(3) C24 0.124(5) 0.055(2) 0.187(6) -.001(3) 0.128(5) 0.018(3) C25 0.087(4) 0.063(3) 0.182(7) -.034(3) 0.100(4) -.040(3) C26 0.062(2) 0.054(2) 0.106(3) -.0110(17) 0.056(2) -.016(2) C27 0.067(2) 0.0459(18) 0.080(2) 0.0012(16) 0.050(2) -.0039(16) C28 0.058(2) 0.0471(19) 0.075(2) -.0031(15) 0.0383(19) -.0014(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C4 1.733(3) . . ? S1 C7 1.723(3) . . ? S2 C12 1.721(3) . . ? S2 C15 1.735(3) . . ? N1 C1 1.132(5) . . ? N2 C19 1.136(5) . . ? N3 C20 1.128(5) . . ? N4 C8 1.384(4) . . ? N4 C11 1.379(4) . . ? N4 C21 1.441(4) . . ? N5 C27 1.133(5) . . ? N6 C28 1.139(5) . . ? N7 C18 1.141(5) . . ? C1 C2 1.423(5) . . ? C2 C3 1.362(5) . . ? C2 C19 1.438(5) . . ? C3 C4 1.425(4) . . ? C3 C20 1.457(5) . . ? C4 C5 1.390(5) . . ? C5 C6 1.379(5) . . ? C6 C7 1.390(5) . . ? C7 C8 1.432(4) . . ? C8 C9 1.392(4) . . ? C9 C10 1.372(5) . . ? C10 C11 1.398(4) . . ? C11 C12 1.439(4) . . ? C12 C13 1.385(5) . . ? C13 C14 1.384(5) . . ? C14 C15 1.373(5) . . ? C15 C16 1.425(5) . . ? C16 C17 1.376(5) . . ? C16 C27 1.450(5) . . ? C17 C18 1.432(5) . . ? C17 C28 1.432(5) . . ? C21 C22 1.382(5) . . ? C21 C26 1.374(5) . . ? C22 C23 1.385(5) . . ? C23 C24 1.357(9) . . ? C24 C25 1.355(9) . . ? C25 C26 1.413(8) . . ? C29 C30 1.363(10) . . ? C29 C31 1.328(10) . 2_555 ? C30 C31 1.501(12) . . ? C31 C32 1.20(2) . . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 S1 C7 91.9(2) . . . ? C12 S2 C15 91.8(2) . . . ? C8 N4 C11 108.8(2) . . . ? C8 N4 C21 124.8(3) . . . ? C11 N4 C21 126.4(3) . . . ? N1 C1 C2 178.5(5) . . . ? C1 C2 C3 123.5(3) . . . ? C1 C2 C19 116.0(3) . . . ? C3 C2 C19 120.4(3) . . . ? C2 C3 C4 129.2(3) . . . ? C2 C3 C20 115.5(3) . . . ? C4 C3 C20 115.3(3) . . . ? S1 C4 C3 124.9(3) . . . ? S1 C4 C5 110.5(2) . . . ? C3 C4 C5 124.5(3) . . . ? C4 C5 C6 113.3(3) . . . ? C5 C6 C7 113.6(3) . . . ? S1 C7 C6 110.7(2) . . . ? S1 C7 C8 125.6(2) . . . ? C6 C7 C8 123.7(3) . . . ? N4 C8 C7 125.9(3) . . . ? N4 C8 C9 107.3(3) . . . ? C7 C8 C9 126.8(3) . . . ? C8 C9 C10 108.5(3) . . . ? C9 C10 C11 108.1(3) . . . ? N4 C11 C10 107.4(3) . . . ? N4 C11 C12 126.1(3) . . . ? C10 C11 C12 126.5(3) . . . ? S2 C12 C11 125.3(2) . . . ? S2 C12 C13 110.7(3) . . . ? C11 C12 C13 124.1(3) . . . ? C12 C13 C14 113.4(3) . . . ? C13 C14 C15 113.5(3) . . . ? S2 C15 C14 110.6(3) . . . ? S2 C15 C16 123.9(3) . . . ? C14 C15 C16 125.2(3) . . . ? C15 C16 C17 129.2(3) . . . ? C15 C16 C27 115.1(3) . . . ? C17 C16 C27 115.6(3) . . . ? C16 C17 C18 122.8(3) . . . ? C16 C17 C28 121.0(3) . . . ? C18 C17 C28 116.2(3) . . . ? N7 C18 C17 177.5(4) . . . ? N2 C19 C2 177.7(4) . . . ? N3 C20 C3 179.3(4) . . . ? N4 C21 C22 118.6(3) . . . ? N4 C21 C26 119.7(3) . . . ? C22 C21 C26 121.7(3) . . . ? C21 C22 C23 119.2(4) . . . ? C22 C23 C24 119.9(5) . . . ? C23 C24 C25 121.2(4) . . . ? C24 C25 C26 120.8(5) . . . ? C21 C26 C25 117.2(5) . . . ? N5 C27 C16 177.4(5) . . . ? N6 C28 C17 178.0(5) . . . ? C30 C29 C31 129.0(8) . . 2_555 ? C29 C30 C31 112.1(8) . . . ? C29 C31 C30 118.9(8) 2_555 . . ? C29 C31 C32 129.6(14) 2_555 . . ? C30 C31 C32 111.5(13) . . . ? #==END data_complex_4 _database_code_CSD 205807 _chemical_name_common ;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p- xylene complex ; _exptl_crystal_description Plate _exptl_crystal_colour Gold-like _exptl_crystal_preparation 'crystallized from p-xylene' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _chemical_formula_sum 'C64 H32 N14 S4' _chemical_formula_weight 1125.31 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_cell_setting Monoclinic _cell_length_a 9.935(3) _cell_length_b 27.547(10) _cell_length_c 12.211(6) _cell_angle_alpha 90.00 _cell_angle_beta 124.93(5) _cell_angle_gamma 90.00 _cell_volume 2740.(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 27.27 _cell_measurement_theta_max 29.74 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.364 _exptl_crystal_F_000 1156 _exptl_absorpt_coefficient_mu 2.05 _exptl_absorpt_correction_type none _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _diffrn_reflns_number 10612 _diffrn_reflns_theta_max 70.09 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_full 70.09 _diffrn_reflns_av_R_equivalents 0.078 _diffrn_radiation_type ' CuK\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _reflns_d_resolution_low 2.62 _reflns_d_resolution_high 0.64 _reflns_limit_h_max 12 _reflns_limit_h_min 0 _reflns_limit_k_max 33 _reflns_limit_k_min 0 _reflns_limit_l_max 12 _reflns_limit_l_min -14 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _reflns_number_total 5514 _refine_ls_R_factor_all 0.112 _refine_ls_wR_factor_all 0.153 _refine_ls_goodness_of_fit_all 2.516 _reflns_number_gt 3076 _reflns_threshold_expression 'I> 3.00 sigma(I)' _refine_ls_R_factor_gt 0.061 _refine_ls_wR_factor_gt 0.132 _refine_ls_goodness_of_fit_gt 0.978 _refine_ls_number_reflns 3486 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_number_constraints 16 _refine_ls_wR_factor_ref 0.134 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_structure_factor_coef F^2^ _refine_special_details ; Refinement on F^2^. ; _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1 / ( s^2^(Fo^2^) + 0.24000 * Fo^2^) ; _refine_diff_density_max 0.61 _refine_diff_density_min -0.58 _refine_diff_density_rms 0.10 _refine_ls_extinction_method none _atom_type_scat_source 'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431' _computing_data_reduction 'maXus (Mackay etal., 1999)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_molecular_graphics 'Ortep (Johnson, 1976)' _computing_publication_material 'maXus (Mackay etal., 1999)' _computing_structure_refinement 'maXus (Mackay etal., 1999)' #_computing_structure_solution 'maXus (Mackay etal., 1999)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 0.00650 _diffrn_orient_matrix_UB_12 0.02211 _diffrn_orient_matrix_UB_13 -0.07762 _diffrn_orient_matrix_UB_21 0.08193 _diffrn_orient_matrix_UB_22 0.01519 _diffrn_orient_matrix_UB_23 0.06354 _diffrn_orient_matrix_UB_31 0.05676 _diffrn_orient_matrix_UB_32 -0.02446 _diffrn_orient_matrix_UB_33 -0.03076 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type S1 -0.10828(14) 0.21860(4) 0.46195(12) 0.0596(6) 1.00 Uij S2 0.28738(15) 0.09466(4) 0.34373(12) 0.0611(6) 1.00 Uij N1 -0.2238(8) 0.1382(2) 0.5920(7) 0.123(4) 1.00 Uij N2 -0.5193(6) 0.23164(18) 0.6638(5) 0.084(3) 1.00 Uij N3 -0.4392(8) 0.3427(2) 0.5333(7) 0.119(4) 1.00 Uij N4 0.1347(4) 0.19493(12) 0.3699(4) 0.0523(18) 1.00 Uij N5 0.5806(7) 0.0024(2) 0.1712(6) 0.114(4) 1.00 Uij N6 0.4102(7) -0.10455(19) 0.2586(6) 0.099(3) 1.00 Uij N7 0.2297(7) -0.01109(18) 0.4311(6) 0.097(3) 1.00 Uij C1 -0.2734(7) 0.1758(2) 0.5845(6) 0.074(3) 1.00 Uij C2 -0.3396(6) 0.22261(18) 0.5770(5) 0.063(3) 1.00 Uij C3 -0.3018(6) 0.26276(17) 0.5325(5) 0.059(2) 1.00 Uij C4 -0.1981(6) 0.26715(17) 0.4877(5) 0.060(2) 1.00 Uij C5 -0.1548(7) 0.31030(17) 0.4609(5) 0.071(3) 1.00 Uij C6 -0.0506(7) 0.30539(16) 0.4217(6) 0.074(3) 1.00 Uij C7 -0.0121(5) 0.25742(15) 0.4155(4) 0.054(2) 1.00 Uij C8 0.0897(6) 0.24236(15) 0.3725(5) 0.055(2) 1.00 Uij C9 0.1574(6) 0.27191(16) 0.3238(5) 0.062(2) 1.00 Uij C10 0.2407(6) 0.24363(17) 0.2896(5) 0.064(3) 1.00 Uij C11 0.2293(5) 0.19535(16) 0.3197(4) 0.054(2) 1.00 Uij C12 0.2998(6) 0.15325(16) 0.2999(5) 0.056(2) 1.00 Uij C13 0.3824(7) 0.15458(17) 0.2397(6) 0.076(3) 1.00 Uij C14 0.4355(7) 0.10900(19) 0.2295(6) 0.077(3) 1.00 Uij C15 0.3924(6) 0.07201(16) 0.2793(5) 0.059(2) 1.00 Uij C16 0.4170(6) 0.02155(17) 0.2704(5) 0.059(2) 1.00 Uij C17 0.3641(6) -0.01779(17) 0.3066(5) 0.059(2) 1.00 Uij C18 0.2861(7) -0.01358(18) 0.3741(6) 0.070(3) 1.00 Uij C19 -0.4435(7) 0.22724(19) 0.6232(6) 0.073(3) 1.00 Uij C20 -0.3805(7) 0.30782(19) 0.5318(6) 0.076(3) 1.00 Uij C21 0.0967(6) 0.15290(15) 0.4178(5) 0.061(2) 1.00 Uij C22 0.1962(7) 0.14055(19) 0.5506(6) 0.075(3) 1.00 Uij C23 0.1602(10) 0.1010(2) 0.5965(8) 0.115(5) 1.00 Uij C24 0.0255(11) 0.0737(2) 0.5109(11) 0.136(6) 1.00 Uij C25 -0.0748(9) 0.0848(2) 0.3781(11) 0.119(5) 1.00 Uij C26 -0.0397(7) 0.1257(2) 0.3274(7) 0.085(3) 1.00 Uij C27 0.5060(7) 0.01045(19) 0.2128(6) 0.074(3) 1.00 Uij C28 0.3926(7) -0.06599(19) 0.2801(6) 0.071(3) 1.00 Uij C29 -0.0024(7) 0.0493(2) 0.0062(5) 0.075(3) 1.00 Uij C30 -0.0660(8) 0.0212(2) 0.0598(6) 0.086(4) 1.00 Uij C31 -0.0651(7) -0.0287(2) 0.0550(5) 0.076(3) 1.00 Uij C32 -0.1308(10) -0.0595(3) 0.1157(7) 0.111(5) 1.00 Uij H5 -0.198716 0.339874 0.469996 0.067627 1.00 Uiso H6 -0.003(7) 0.3312(19) 0.401(5) 0.069664 1.00 Uiso H9 0.139(6) 0.3063(17) 0.319(5) 0.059101 1.00 Uiso H10 0.302(6) 0.2503(19) 0.252(5) 0.061250 1.00 Uiso H13 0.397978 0.185001 0.210061 0.072614 1.00 Uiso H14 0.499(7) 0.102(2) 0.195(6) 0.073871 1.00 Uiso H22 0.289(6) 0.1610(19) 0.609(5) 0.071723 1.00 Uiso H23 0.229(8) 0.091(3) 0.688(6) 0.107997 1.00 Uiso H24 -0.005(10) 0.046(2) 0.540(9) 0.126387 1.00 Uiso H25 -0.169(8) 0.065(2) 0.318(6) 0.109062 1.00 Uiso H26 -0.102(7) 0.136(2) 0.236(5) 0.078095 1.00 Uiso H29 -0.005491 0.084046 0.011167 0.067492 1.00 Uiso H30 -0.111232 0.037469 0.101297 0.079675 1.00 Uiso H32A -0.118615 -0.093112 0.101999 0.101204 1.00 Uiso H32B -0.244815 -0.052392 0.074151 0.101204 1.00 Uiso H32C -0.070426 -0.053015 0.209693 0.101204 1.00 Uiso 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 S1 0.0570(7) 0.0385(5) 0.0623(7) 0.0020(4) 0.0438(6) 0.0014(5) S2 0.0613(7) 0.0385(5) 0.0621(7) -.0006(5) 0.0456(6) -.0004(5) N1 0.128(5) 0.053(3) 0.146(6) 0.015(3) 0.107(5) 0.015(3) N2 0.072(3) 0.068(3) 0.086(3) -.001(2) 0.060(3) -.009(2) N3 0.109(4) 0.069(3) 0.135(5) 0.015(3) 0.089(4) -.007(3) N4 0.050(2) 0.0327(17) 0.053(2) -.0030(14) 0.0349(18) -.0009(15) N5 0.098(4) 0.080(4) 0.130(5) 0.000(3) 0.089(4) -.017(3) N6 0.087(4) 0.052(3) 0.106(4) 0.002(3) 0.050(3) -.011(3) N7 0.103(4) 0.057(3) 0.099(4) -.009(3) 0.076(4) 0.002(3) C1 0.069(3) 0.057(3) 0.072(3) -.001(2) 0.053(3) 0.001(2) C2 0.056(3) 0.055(3) 0.055(3) 0.002(2) 0.036(2) -.004(2) C3 0.050(2) 0.051(3) 0.055(3) 0.005(2) 0.033(2) -.007(2) C4 0.054(3) 0.046(2) 0.056(3) 0.008(2) 0.036(2) -.001(2) C5 0.074(3) 0.043(2) 0.071(3) 0.006(2) 0.052(3) -.001(2) C6 0.080(3) 0.036(2) 0.078(3) 0.001(2) 0.059(3) 0.000(2) C7 0.051(2) 0.039(2) 0.050(2) -.0015(18) 0.033(2) 0.0010(18) C8 0.055(3) 0.040(2) 0.051(2) 0.0025(18) 0.037(2) 0.0012(18) C9 0.063(3) 0.038(2) 0.061(3) 0.0037(19) 0.044(2) 0.0066(19) C10 0.063(3) 0.045(2) 0.060(3) -.003(2) 0.045(2) 0.003(2) C11 0.050(2) 0.042(2) 0.050(2) -.0015(18) 0.033(2) 0.0018(18) C12 0.053(2) 0.038(2) 0.055(3) -.0023(18) 0.036(2) 0.0001(18) C13 0.074(3) 0.044(2) 0.085(4) -.002(2) 0.063(3) 0.000(2) C14 0.066(3) 0.053(3) 0.087(4) 0.000(2) 0.060(3) -.003(3) C15 0.049(2) 0.043(2) 0.061(3) -.0028(19) 0.036(2) -.006(2) C16 0.051(3) 0.046(2) 0.054(3) 0.0020(19) 0.032(2) -.005(2) C17 0.051(3) 0.044(2) 0.056(3) 0.0019(19) 0.029(2) -.002(2) C18 0.068(3) 0.043(2) 0.068(3) -.007(2) 0.042(3) 0.003(2) C19 0.064(3) 0.057(3) 0.068(3) -.007(2) 0.043(3) -.006(3) C20 0.068(3) 0.052(3) 0.081(4) -.002(2) 0.054(3) -.008(2) C21 0.055(3) 0.033(2) 0.073(3) -.0029(18) 0.049(2) -.004(2) C22 0.077(3) 0.051(3) 0.072(3) 0.013(2) 0.056(3) 0.019(2) C23 0.126(6) 0.062(4) 0.121(5) 0.018(4) 0.100(5) 0.034(4) C24 0.128(6) 0.055(4) 0.182(9) 0.001(4) 0.126(7) 0.015(5) C25 0.080(4) 0.054(3) 0.177(8) -.024(3) 0.093(5) -.034(4) C26 0.061(3) 0.057(3) 0.101(5) -.012(3) 0.052(3) -.019(3) C27 0.065(3) 0.050(3) 0.076(3) 0.001(2) 0.045(3) -.005(2) C28 0.061(3) 0.048(3) 0.071(3) 0.002(2) 0.037(3) 0.000(2) C29 0.072(3) 0.057(3) 0.058(3) 0.015(3) 0.029(3) 0.002(2) C30 0.079(4) 0.074(4) 0.071(4) 0.012(3) 0.048(3) -.008(3) C31 0.070(4) 0.068(3) 0.056(3) 0.002(3) 0.033(3) 0.000(3) C32 0.099(5) 0.109(6) 0.081(4) 0.000(5) 0.051(4) 0.018(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C4 1.734(3) . . ? S1 C7 1.732(3) . . ? S2 C12 1.727(4) . . ? S2 C15 1.743(4) . . ? N1 C1 1.128(6) . . ? N2 C19 1.121(5) . . ? N3 C20 1.129(5) . . ? N4 C8 1.387(4) . . ? N4 C11 1.385(4) . . ? N4 C21 1.442(4) . . ? N5 C27 1.134(5) . . ? N6 C28 1.131(6) . . ? N7 C18 1.116(5) . . ? C1 C2 1.427(6) . . ? C2 C3 1.376(5) . . ? C2 C19 1.437(5) . . ? C3 C4 1.422(5) . . ? C3 C20 1.464(5) . . ? C4 C5 1.366(5) . . ? C5 C6 1.374(5) . . ? C6 C7 1.390(5) . . ? C7 C8 1.442(4) . . ? C8 C9 1.388(5) . . ? C9 C10 1.365(5) . . ? C10 C11 1.401(5) . . ? C11 C12 1.445(5) . . ? C12 C13 1.380(5) . . ? C13 C14 1.395(5) . . ? C14 C15 1.374(5) . . ? C15 C16 1.426(5) . . ? C16 C17 1.382(5) . . ? C16 C27 1.444(5) . . ? C17 C18 1.423(5) . . ? C17 C28 1.433(6) . . ? C21 C22 1.374(6) . . ? C21 C26 1.379(5) . . ? C22 C23 1.363(6) . . ? C23 C24 1.359(9) . . ? C24 C25 1.365(10) . . ? C25 C26 1.424(8) . . ? C29 C30 1.379(7) . . ? C29 C31 1.379(6) . 2_555 ? C30 C31 1.375(7) . . ? C31 C32 1.500(7) . . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 S1 C7 91.2(2) . . . ? C12 S2 C15 91.5(2) . . . ? C8 N4 C11 108.2(3) . . . ? C8 N4 C21 125.8(3) . . . ? C11 N4 C21 126.0(3) . . . ? N1 C1 C2 177.7(4) . . . ? C1 C2 C3 122.2(3) . . . ? C1 C2 C19 117.6(4) . . . ? C3 C2 C19 120.2(3) . . . ? C2 C3 C4 129.9(3) . . . ? C2 C3 C20 114.7(3) . . . ? C4 C3 C20 115.3(3) . . . ? S1 C4 C3 124.5(3) . . . ? S1 C4 C5 111.3(3) . . . ? C3 C4 C5 124.3(3) . . . ? C4 C5 C6 113.6(3) . . . ? C5 C6 C7 113.5(3) . . . ? S1 C7 C6 110.4(3) . . . ? S1 C7 C8 125.1(3) . . . ? C6 C7 C8 124.5(3) . . . ? N4 C8 C7 125.6(3) . . . ? N4 C8 C9 107.5(3) . . . ? C7 C8 C9 126.9(3) . . . ? C8 C9 C10 108.9(3) . . . ? C9 C10 C11 107.9(3) . . . ? N4 C11 C10 107.5(3) . . . ? N4 C11 C12 125.7(3) . . . ? C10 C11 C12 126.7(3) . . . ? S2 C12 C11 124.8(3) . . . ? S2 C12 C13 111.1(3) . . . ? C11 C12 C13 124.1(3) . . . ? C12 C13 C14 113.2(3) . . . ? C13 C14 C15 113.5(3) . . . ? S2 C15 C14 110.7(3) . . . ? S2 C15 C16 123.8(3) . . . ? C14 C15 C16 125.4(3) . . . ? C15 C16 C17 128.8(3) . . . ? C15 C16 C27 115.0(3) . . . ? C17 C16 C27 116.2(3) . . . ? C16 C17 C18 123.6(3) . . . ? C16 C17 C28 119.6(4) . . . ? C18 C17 C28 116.8(4) . . . ? N7 C18 C17 177.4(5) . . . ? N2 C19 C2 177.2(5) . . . ? N3 C20 C3 178.9(5) . . . ? N4 C21 C22 120.0(3) . . . ? N4 C21 C26 118.5(4) . . . ? C22 C21 C26 121.6(4) . . . ? C21 C22 C23 120.2(5) . . . ? C22 C23 C24 120.0(6) . . . ? C23 C24 C25 121.2(5) . . . ? C24 C25 C26 119.9(5) . . . ? C21 C26 C25 117.1(5) . . . ? N5 C27 C16 177.7(5) . . . ? N6 C28 C17 177.6(5) . . . ? C30 C29 C31 121.5(4) . . 2_555 ? C29 C30 C31 121.7(4) . . . ? C29 C31 C30 116.9(4) 2_555 . . ? C29 C31 C32 121.2(5) 2_555 . . ? C30 C31 C32 121.9(5) . . . ? #==END data_complex_5 _database_code_CSD 205808 _chemical_name_common ;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2- thienyl)pyrrole/anisole complex ; _exptl_crystal_description Plate _exptl_crystal_colour Gold-like _exptl_crystal_preparation 'crystallized from anisole' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _chemical_formula_sum 'C63 H30 N14 O1 S4' _chemical_formula_weight 1127.29 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_cell_setting Monoclinic _cell_length_a 9.979(3) _cell_length_b 27.550(6) _cell_length_c 12.035(5) _cell_angle_alpha 90.00 _cell_angle_beta 124.31(5) _cell_angle_gamma 90.00 _cell_volume 2733.(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 28.30 _cell_measurement_theta_max 29.95 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.370 _exptl_crystal_F_000 1156 _exptl_absorpt_coefficient_mu 2.07 _exptl_absorpt_correction_type none _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _diffrn_reflns_number 5604 _diffrn_reflns_theta_max 70.00 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_full 70.00 _diffrn_reflns_av_R_equivalents 0.013 _diffrn_radiation_type ' CuK\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _reflns_d_resolution_low 2.62 _reflns_d_resolution_high 0.64 _reflns_limit_h_max 12 _reflns_limit_h_min 0 _reflns_limit_k_max 33 _reflns_limit_k_min 0 _reflns_limit_l_max 12 _reflns_limit_l_min -14 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _reflns_number_total 5483 _refine_ls_R_factor_all 0.059 _refine_ls_wR_factor_all 0.089 _refine_ls_goodness_of_fit_all 1.440 _reflns_number_gt 3870 _reflns_threshold_expression 'I> 3.00 sigma(I)' _refine_ls_R_factor_gt 0.042 _refine_ls_wR_factor_gt 0.087 _refine_ls_goodness_of_fit_gt 1.008 _refine_ls_number_reflns 4175 _refine_ls_number_parameters 367 _refine_ls_number_restraints 0 _refine_ls_number_constraints 11 _refine_ls_wR_factor_ref 0.087 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_structure_factor_coef F^2^ _refine_special_details ; Since anisole as the guest was incommensurate with the host, it was difficult to trace the complete structure of anisole even considering the disorder. The site occupancies were refined independently as they were by a full-matrix least-squares method. Therefore, the occupancies are not the same as each other, and have a wide range of values. ; _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1 / ( s^2^(Fo^2^) + 0.08800 * Fo^2^) ; _refine_diff_density_max 0.30 _refine_diff_density_min -0.34 _refine_diff_density_rms 0.05 _refine_ls_extinction_method none _atom_type_scat_source 'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431' _computing_data_reduction 'maXus (Mackay etal., 1999)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_molecular_graphics 'Ortep (Johnson, 1976)' _computing_publication_material 'maXus (Mackay etal., 1999)' _computing_structure_refinement 'maXus (Mackay etal., 1999)' #_computing_structure_solution 'maXus (Mackay etal., 1999)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 -0.07553 _diffrn_orient_matrix_UB_12 0.00049 _diffrn_orient_matrix_UB_13 -0.09035 _diffrn_orient_matrix_UB_21 0.01946 _diffrn_orient_matrix_UB_22 0.03486 _diffrn_orient_matrix_UB_23 -0.01385 _diffrn_orient_matrix_UB_31 0.06353 _diffrn_orient_matrix_UB_32 -0.01009 _diffrn_orient_matrix_UB_33 -0.05219 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type S1 -0.10711(7) 0.21806(2) 0.95581(6) 0.0622(3) 1.00 Uij S2 0.28944(8) 0.09327(2) 0.84007(7) 0.0652(3) 1.00 Uij O1 0.0592(7) 0.0690(2) 0.4438(6) 0.1304(18) 0.65 Uiso N1 -0.2224(5) 0.13826(10) 1.0887(4) 0.137(2) 1.00 Uij N2 -0.5211(3) 0.23169(9) 1.1584(3) 0.0867(14) 1.00 Uij N3 -0.4367(4) 0.34227(10) 1.0284(4) 0.123(2) 1.00 Uij N4 0.1380(2) 0.19401(6) 0.86490(19) 0.0557(9) 1.00 Uij N5 0.5924(4) -0.00046(10) 0.6766(3) 0.1138(19) 1.00 Uij N6 0.4167(4) -0.10649(9) 0.7619(3) 0.1032(17) 1.00 Uij N7 0.2259(4) -0.01148(9) 0.9283(3) 0.1041(17) 1.00 Uij C1 -0.2741(4) 0.17561(10) 1.0796(3) 0.0821(16) 1.00 Uij C2 -0.3387(3) 0.22238(9) 1.0718(3) 0.0669(13) 1.00 Uij C3 -0.3012(3) 0.26235(9) 1.0274(2) 0.0620(12) 1.00 Uij C4 -0.1967(3) 0.26654(8) 0.9830(2) 0.0612(12) 1.00 Uij C5 -0.1508(3) 0.31002(9) 0.9558(3) 0.0734(14) 1.00 Uij C6 -0.0450(3) 0.30457(9) 0.9174(3) 0.0743(14) 1.00 Uij C7 -0.0088(3) 0.25633(8) 0.9104(2) 0.0577(11) 1.00 Uij C8 0.0934(3) 0.24113(8) 0.8678(2) 0.0569(11) 1.00 Uij C9 0.1595(3) 0.27048(9) 0.8167(3) 0.0676(13) 1.00 Uij C10 0.2453(3) 0.24144(9) 0.7847(3) 0.0660(12) 1.00 Uij C11 0.2321(3) 0.19375(8) 0.8142(2) 0.0577(11) 1.00 Uij C12 0.3011(3) 0.15163(8) 0.7949(2) 0.0603(11) 1.00 Uij C13 0.3869(4) 0.15255(9) 0.7353(3) 0.0838(16) 1.00 Uij C14 0.4409(4) 0.10707(10) 0.7273(3) 0.0827(16) 1.00 Uij C15 0.3966(3) 0.07036(9) 0.7785(2) 0.0613(12) 1.00 Uij C16 0.4222(3) 0.01965(9) 0.7713(2) 0.0614(12) 1.00 Uij C17 0.3710(3) -0.01913(9) 0.8083(3) 0.0629(12) 1.00 Uij C18 0.2882(3) -0.01453(9) 0.8732(3) 0.0711(13) 1.00 Uij C19 -0.4426(3) 0.22709(9) 1.1180(3) 0.0699(13) 1.00 Uij C20 -0.3777(4) 0.30771(10) 1.0274(3) 0.0809(16) 1.00 Uij C21 0.0972(3) 0.15234(8) 0.9125(3) 0.0665(12) 1.00 Uij C22 0.1951(4) 0.14032(10) 1.0472(3) 0.0880(17) 1.00 Uij C23 0.1566(6) 0.10078(14) 1.0938(5) 0.142(3) 1.00 Uij C24 0.0240(8) 0.07392(14) 1.0073(8) 0.192(4) 1.00 Uij C25 -0.0748(6) 0.08539(14) 0.8733(7) 0.161(3) 1.00 Uij C26 -0.0380(4) 0.12538(11) 0.8227(4) 0.1011(19) 1.00 Uij C27 0.5148(3) 0.00843(9) 0.7160(3) 0.0763(14) 1.00 Uij C28 0.3977(3) -0.06802(9) 0.7833(3) 0.0731(14) 1.00 Uij C29 0.0198(9) 0.0318(3) 0.4794(7) 0.091(3) 0.57 Uiso C30 -0.0524(10) 0.0198(4) 0.5417(8) 0.088(2) 0.51 Uiso C31 0.0727(19) 0.0421(7) 0.4362(16) 0.076(4) 0.22 Uiso C32 -0.0116(14) 0.0543(4) 0.4992(11) 0.089(3) 0.39 Uiso C33 -0.0596(12) 0.0431(4) 0.5383(10) 0.103(3) 0.51 Uiso C34 0.1107(10) 0.0009(3) 0.4179(9) 0.165(3) 0.83 Uiso C35 0.1460(14) 0.0670(4) 0.3824(12) 0.206(4) 0.77 Uiso H5 -0.192967 0.339872 0.965344 0.069393 1.00 Uiso H6 -0.004436 0.332536 0.897682 0.070467 1.00 Uiso H9 0.141131 0.304869 0.810464 0.064873 1.00 Uiso H10 0.306535 0.248390 0.747310 0.063886 1.00 Uiso H13 0.403970 0.182950 0.706059 0.080166 1.00 Uiso H14 0.501929 0.103571 0.688274 0.079687 1.00 Uiso H22 0.287929 0.160376 1.105294 0.084225 1.00 Uiso H23 0.223524 0.091606 1.186848 0.134991 1.00 Uiso H24 -0.006567 0.046286 1.036849 0.179472 1.00 Uiso H25 -0.168498 0.065817 0.814012 0.146424 1.00 Uiso H26 -0.099877 0.135449 0.730217 0.092703 1.00 Uiso 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 S1 0.0581(3) 0.0421(3) 0.0652(4) 0.0015(2) 0.0440(3) 0.0011(3) S2 0.0625(3) 0.0430(3) 0.0682(4) 0.0000(2) 0.0472(3) 0.0008(2) N1 0.152(3) 0.0564(15) 0.161(3) 0.0156(16) 0.127(3) 0.0149(17) N2 0.0747(15) 0.0721(14) 0.0877(16) -.0011(12) 0.0606(14) -.0079(12) N3 0.112(2) 0.0687(16) 0.147(3) 0.0184(15) 0.096(2) -.0016(17) N4 0.0517(10) 0.0400(9) 0.0552(10) -.0005(7) 0.0358(9) 0.0027(8) N5 0.102(2) 0.0797(17) 0.126(2) 0.0046(15) 0.089(2) -.0083(16) N6 0.0895(18) 0.0567(14) 0.117(2) 0.0004(13) 0.0603(17) -.0088(14) N7 0.104(2) 0.0645(15) 0.111(2) -.0056(13) 0.0807(18) 0.0042(14) C1 0.0792(17) 0.0577(15) 0.0854(19) 0.0023(13) 0.0637(16) 0.0009(13) C2 0.0571(13) 0.0547(13) 0.0659(14) 0.0006(10) 0.0414(12) -.0060(11) C3 0.0515(13) 0.0541(13) 0.0573(13) 0.0011(10) 0.0335(11) -.0062(10) C4 0.0551(13) 0.0487(12) 0.0572(13) 0.0049(10) 0.0360(11) 0.0001(10) C5 0.0740(16) 0.0439(12) 0.0753(16) 0.0069(11) 0.0513(14) 0.0011(11) C6 0.0761(16) 0.0423(12) 0.0780(16) 0.0017(11) 0.0547(14) 0.0036(11) C7 0.0545(13) 0.0424(11) 0.0546(12) 0.0010(9) 0.0353(11) 0.0030(9) C8 0.0537(12) 0.0416(11) 0.0541(12) 0.0012(9) 0.0350(11) 0.0024(9) C9 0.0671(15) 0.0445(12) 0.0680(14) 0.0028(10) 0.0480(13) 0.0062(10) C10 0.0622(14) 0.0493(12) 0.0651(14) 0.0007(10) 0.0459(12) 0.0074(10) C11 0.0505(12) 0.0464(11) 0.0558(12) -.0018(9) 0.0353(10) 0.0016(9) C12 0.0527(12) 0.0453(12) 0.0608(13) -.0023(9) 0.0374(11) 0.0015(10) C13 0.0809(18) 0.0494(13) 0.095(2) 0.0011(12) 0.0679(17) 0.0038(13) C14 0.0752(16) 0.0555(14) 0.0933(19) 0.0031(12) 0.0658(16) 0.0028(13) C15 0.0505(12) 0.0501(12) 0.0612(13) -.0012(9) 0.0361(11) -.0037(10) C16 0.0487(12) 0.0522(13) 0.0596(13) 0.0005(10) 0.0324(11) -.0038(10) C17 0.0511(12) 0.0490(12) 0.0612(14) -.0013(10) 0.0301(11) -.0036(10) C18 0.0632(14) 0.0475(13) 0.0731(16) -.0038(11) 0.0412(13) 0.0002(11) C19 0.0608(14) 0.0580(14) 0.0665(15) -.0034(11) 0.0422(13) -.0073(11) C20 0.0699(17) 0.0597(16) 0.0851(19) 0.0007(12) 0.0536(16) -.0050(13) C21 0.0554(13) 0.0380(11) 0.0837(17) -.0012(9) 0.0511(13) 0.0006(10) C22 0.0812(18) 0.0582(15) 0.098(2) 0.0150(13) 0.0693(18) 0.0228(14) C23 0.143(3) 0.076(2) 0.171(4) 0.035(2) 0.132(3) 0.055(2) C24 0.175(5) 0.054(2) 0.295(8) 0.008(3) 0.200(6) 0.026(3) C25 0.104(3) 0.060(2) 0.260(7) -.030(2) 0.136(4) -.038(3) C26 0.0664(17) 0.0610(16) 0.136(3) -.0120(14) 0.066(2) -.0246(18) C27 0.0649(15) 0.0530(14) 0.0830(18) 0.0001(11) 0.0494(15) -.0048(12) C28 0.0603(14) 0.0496(14) 0.0774(17) 0.0016(11) 0.0389(13) -.0016(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C4 1.738(3) . . ? S1 C7 1.725(3) . . ? S2 C12 1.722(3) . . ? S2 C15 1.727(3) . . ? O1 C29 1.255(11) . . ? O1 C32 1.29(2) . . ? O1 C35 1.42(2) . . ? N1 C1 1.128(5) . . ? N2 C19 1.138(4) . . ? N3 C20 1.123(5) . . ? N4 C8 1.379(3) . . ? N4 C11 1.379(3) . . ? N4 C21 1.440(3) . . ? N5 C27 1.140(4) . . ? N6 C28 1.132(4) . . ? N7 C18 1.139(4) . . ? C1 C2 1.420(4) . . ? C2 C3 1.365(4) . . ? C2 C19 1.433(4) . . ? C3 C4 1.419(4) . . ? C3 C20 1.464(4) . . ? C4 C5 1.386(4) . . ? C5 C6 1.379(4) . . ? C6 C7 1.392(4) . . ? C7 C8 1.439(4) . . ? C8 C9 1.387(4) . . ? C9 C10 1.376(4) . . ? C10 C11 1.387(4) . . ? C11 C12 1.432(4) . . ? C12 C13 1.394(4) . . ? C13 C14 1.389(4) . . ? C14 C15 1.381(4) . . ? C15 C16 1.432(4) . . ? C16 C17 1.363(4) . . ? C16 C27 1.444(4) . . ? C17 C18 1.428(4) . . ? C17 C28 1.437(4) . . ? C21 C22 1.381(5) . . ? C21 C26 1.377(5) . . ? C22 C23 1.375(5) . . ? C23 C24 1.352(10) . . ? C24 C25 1.371(10) . . ? C25 C26 1.405(7) . . ? C29 C30 1.342(14) . . ? C29 C30 1.511(14) . 2_556 ? C29 C33 1.36(2) . . ? C30 C32 1.25(2) . . ? C30 C34 1.105(13) . 2_556 ? C31 C32 1.46(3) . . ? C31 C34 1.25(2) . . ? C31 C35 1.40(3) . . ? C33 C34 1.52(2) . 2_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 S1 C7 91.97(14) . . . ? C12 S2 C15 92.16(14) . . . ? C29 O1 C35 123.1(10) . . . ? C32 O1 C34 93.1(9) . . . ? C8 N4 C11 109.0(2) . . . ? C8 N4 C21 124.9(2) . . . ? C11 N4 C21 126.0(2) . . . ? N1 C1 C2 178.3(4) . . . ? C1 C2 C3 122.9(3) . . . ? C1 C2 C19 117.2(3) . . . ? C3 C2 C19 119.8(3) . . . ? C2 C3 C4 129.4(3) . . . ? C2 C3 C20 115.5(3) . . . ? C4 C3 C20 115.1(3) . . . ? S1 C4 C3 125.0(2) . . . ? S1 C4 C5 110.3(2) . . . ? C3 C4 C5 124.8(3) . . . ? C4 C5 C6 113.7(3) . . . ? C5 C6 C7 113.4(3) . . . ? S1 C7 C6 110.6(2) . . . ? S1 C7 C8 125.4(2) . . . ? C6 C7 C8 124.0(3) . . . ? N4 C8 C7 125.9(2) . . . ? N4 C8 C9 107.2(2) . . . ? C7 C8 C9 126.8(3) . . . ? C8 C9 C10 108.2(3) . . . ? C9 C10 C11 108.4(3) . . . ? N4 C11 C10 107.2(2) . . . ? N4 C11 C12 125.8(2) . . . ? C10 C11 C12 127.0(2) . . . ? S2 C12 C11 125.5(2) . . . ? S2 C12 C13 110.5(2) . . . ? C11 C12 C13 124.0(3) . . . ? C12 C13 C14 113.3(3) . . . ? C13 C14 C15 113.2(3) . . . ? S2 C15 C14 110.9(2) . . . ? S2 C15 C16 123.9(2) . . . ? C14 C15 C16 125.0(3) . . . ? C15 C16 C17 129.2(3) . . . ? C15 C16 C27 114.8(3) . . . ? C17 C16 C27 116.0(3) . . . ? C16 C17 C18 123.3(3) . . . ? C16 C17 C28 121.3(3) . . . ? C18 C17 C28 115.5(3) . . . ? N7 C18 C17 178.0(4) . . . ? N2 C19 C2 177.7(4) . . . ? N3 C20 C3 179.3(4) . . . ? N4 C21 C22 119.1(3) . . . ? N4 C21 C26 119.3(3) . . . ? C22 C21 C26 121.6(3) . . . ? C21 C22 C23 119.5(4) . . . ? C22 C23 C24 119.8(6) . . . ? C23 C24 C25 121.5(5) . . . ? C24 C25 C26 120.0(5) . . . ? C21 C26 C25 117.6(5) . . . ? N5 C27 C16 177.7(4) . . . ? N6 C28 C17 179.0(4) . . . ? O1 C29 C30 139.7(12) . . . ? O1 C29 C30 124.8(10) . . 2_556 ? O1 C29 C33 112.1(12) . . . ? O1 C29 C34 85.0(8) . . . ? C30 C29 C34 135.3(11) . . . ? C29 C30 C31 118.0(12) . . 2_556 ? C29 C30 C32 120.0(13) 2_556 . . ? C32 C30 C34 161.(2) . . 2_556 ? C30 C31 C35 133.(2) 2_556 . . ? C32 C31 C34 128.(2) . . . ? C30 C32 C31 117.(2) . . . ? C31 C34 C33 117.8(15) . . 2_556 ? #==END data_complex_7 _database_code_CSD 205809 _chemical_name_common ; 1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/m- dimethoxybenzene complex ; _exptl_crystal_description Plate _exptl_crystal_colour Gold-like _exptl_crystal_preparation 'crystallized from CHCl3' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _chemical_formula_sum 'C64 H32 N14 O2 S4' _chemical_formula_weight 1157.31 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_cell_setting Monoclinic _cell_length_a 12.380(7) _cell_length_b 27.61(2) _cell_length_c 16.338(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.22(5) _cell_angle_gamma 90.00 _cell_volume 5575.(6) _cell_measurement_reflns_used 21 _cell_measurement_theta_min 28.21 _cell_measurement_theta_max 29.96 _cell_measurement_temperature 298 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.379 _exptl_crystal_F_000 2375 _exptl_absorpt_coefficient_mu 2.06 _exptl_absorpt_correction_type none _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _diffrn_reflns_number 11216 _diffrn_reflns_theta_max 70.23 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_full 70.23 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_radiation_type ' CuK\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _reflns_d_resolution_low 2.65 _reflns_d_resolution_high 0.64 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _reflns_number_total 11716 _refine_ls_R_factor_all 0.089 _refine_ls_wR_factor_all 0.117 _refine_ls_goodness_of_fit_all 1.615 _reflns_number_gt 6378 _reflns_threshold_expression 'I> 3.00 sigma(I)' _refine_ls_R_factor_gt 0.053 _refine_ls_wR_factor_gt 0.110 _refine_ls_goodness_of_fit_gt 1.001 _refine_ls_number_reflns 7137 _refine_ls_number_parameters 757 _refine_ls_number_restraints 0 _refine_ls_number_constraints 32 _refine_ls_wR_factor_ref 0.111 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_structure_factor_coef F^2^ _refine_special_details ; Refinement on F^2^. ; _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1 / ( s^2^(Fo^2^) + 0.17000 * Fo^2^) ; _refine_diff_density_max 0.56 _refine_diff_density_min -0.36 _refine_diff_density_rms 0.08 _refine_ls_extinction_method none _atom_type_scat_source 'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431' _computing_data_reduction 'maXus (Mackay etal., 1999)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_molecular_graphics 'Ortep (Johnson, 1976)' _computing_publication_material 'maXus (Mackay etal., 1999)' _computing_structure_refinement 'maXus (Mackay etal., 1999)' #_computing_structure_solution 'maXus (Mackay etal., 1999)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 -0.01003 _diffrn_orient_matrix_UB_12 0.02729 _diffrn_orient_matrix_UB_13 -0.05235 _diffrn_orient_matrix_UB_21 -0.03910 _diffrn_orient_matrix_UB_22 0.01495 _diffrn_orient_matrix_UB_23 0.04958 _diffrn_orient_matrix_UB_31 0.04611 _diffrn_orient_matrix_UB_32 0.01850 _diffrn_orient_matrix_UB_33 0.03662 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type S1 0.26442(6) 0.21825(3) 0.68667(5) 0.0471(4) 1.00 Uij S2 0.57173(6) 0.09289(3) 0.88659(5) 0.0482(4) 1.00 Uij S3 1.04905(7) 0.40689(3) 0.88160(5) 0.0511(4) 1.00 Uij S4 0.74506(7) 0.28133(3) 0.67960(5) 0.0500(4) 1.00 Uij O1 0.5999(3) -0.01637(15) 0.6769(2) 0.105(2) 1.00 Uij O2 0.8754(3) 0.08006(12) 0.7889(3) 0.107(2) 1.00 Uij N1 0.0740(3) 0.13941(13) 0.6290(3) 0.089(2) 1.00 Uij N2 -0.1428(3) 0.23587(12) 0.4829(2) 0.0673(18) 1.00 Uij N3 0.0237(3) 0.34550(14) 0.5338(3) 0.094(3) 1.00 Uij N4 0.47717(19) 0.19334(9) 0.80756(15) 0.0434(12) 1.00 Uij N5 0.8684(3) -0.00155(14) 1.0511(2) 0.086(2) 1.00 Uij N6 0.6858(3) -0.10643(13) 0.9751(2) 0.083(2) 1.00 Uij N7 0.4439(3) -0.01123(13) 0.8631(3) 0.082(2) 1.00 Uij N8 0.9249(3) 0.51037(13) 0.8514(3) 0.086(2) 1.00 Uij N9 1.1680(3) 0.60686(13) 0.9603(2) 0.086(2) 1.00 Uij N10 1.3497(3) 0.50304(15) 1.0389(3) 0.095(3) 1.00 Uij N11 0.95555(19) 0.30623(9) 0.80273(15) 0.0446(12) 1.00 Uij N12 0.5159(4) 0.15699(14) 0.5103(3) 0.095(3) 1.00 Uij N13 0.3415(3) 0.26646(13) 0.4723(2) 0.0735(19) 1.00 Uij N14 0.5541(3) 0.36004(13) 0.6247(3) 0.097(2) 1.00 Uij C1 0.0575(3) 0.17682(13) 0.6036(2) 0.0596(19) 1.00 Uij C2 0.0330(3) 0.22461(12) 0.5730(2) 0.0513(16) 1.00 Uij C3 0.0957(3) 0.26415(12) 0.5928(2) 0.0501(16) 1.00 Uij C4 0.1925(3) 0.26708(12) 0.6443(2) 0.0482(15) 1.00 Uij C5 0.2423(3) 0.31008(12) 0.6681(2) 0.0616(19) 1.00 Uij C6 0.3338(3) 0.30386(12) 0.7193(2) 0.0602(18) 1.00 Uij C7 0.3597(2) 0.25574(11) 0.73560(19) 0.0447(15) 1.00 Uij C8 0.4522(2) 0.24037(11) 0.78556(19) 0.0440(14) 1.00 Uij C9 0.5349(3) 0.26961(11) 0.8201(2) 0.0503(16) 1.00 Uij C10 0.6085(2) 0.24039(12) 0.8628(2) 0.0504(16) 1.00 Uij C11 0.5735(2) 0.19278(11) 0.85558(19) 0.0435(14) 1.00 Uij C12 0.6241(2) 0.15095(11) 0.89237(19) 0.0464(15) 1.00 Uij C13 0.7218(3) 0.15120(13) 0.9387(2) 0.0622(19) 1.00 Uij C14 0.7535(3) 0.10605(13) 0.9675(2) 0.0620(19) 1.00 Uij C15 0.6812(3) 0.06960(12) 0.94560(19) 0.0486(15) 1.00 Uij C16 0.6958(3) 0.01900(12) 0.96202(19) 0.0497(16) 1.00 Uij C17 0.6300(3) -0.01902(12) 0.9395(2) 0.0511(16) 1.00 Uij C18 0.5267(3) -0.01409(12) 0.8958(2) 0.0573(18) 1.00 Uij C19 -0.0645(3) 0.22983(13) 0.5221(2) 0.0553(18) 1.00 Uij C20 0.0564(3) 0.30950(14) 0.5590(2) 0.063(2) 1.00 Uij C21 0.4157(3) 0.15118(11) 0.7826(2) 0.0498(16) 1.00 Uij C22 0.3309(3) 0.13656(14) 0.8273(3) 0.068(2) 1.00 Uij C23 0.2755(4) 0.0955(2) 0.8021(4) 0.106(3) 1.00 Uij C24 0.3029(6) 0.07035(18) 0.7332(5) 0.128(4) 1.00 Uij C25 0.3862(6) 0.08512(18) 0.6918(4) 0.116(4) 1.00 Uij C26 0.4456(4) 0.12588(14) 0.7146(2) 0.070(2) 1.00 Uij C27 0.7927(3) 0.00745(13) 1.0109(2) 0.0600(19) 1.00 Uij C28 0.6618(3) -0.06761(13) 0.9602(2) 0.0595(19) 1.00 Uij C29 1.0070(3) 0.51406(13) 0.8852(2) 0.0579(19) 1.00 Uij C30 1.1099(3) 0.51949(12) 0.9299(2) 0.0528(17) 1.00 Uij C31 1.1745(3) 0.48122(12) 0.95409(19) 0.0526(17) 1.00 Uij C32 1.1594(3) 0.43070(12) 0.9383(2) 0.0507(16) 1.00 Uij C33 1.2328(3) 0.39469(14) 0.9597(2) 0.064(2) 1.00 Uij C34 1.2015(3) 0.34915(13) 0.9310(2) 0.0627(19) 1.00 Uij C35 1.1030(3) 0.34940(11) 0.88617(19) 0.0487(16) 1.00 Uij C36 1.0530(2) 0.30718(12) 0.84885(19) 0.0482(15) 1.00 Uij C37 1.0940(3) 0.26034(12) 0.8507(2) 0.0546(17) 1.00 Uij C38 1.0213(3) 0.23092(12) 0.8069(2) 0.0550(17) 1.00 Uij C39 0.9352(3) 0.25946(11) 0.7772(2) 0.0483(15) 1.00 Uij C40 0.8417(2) 0.24340(12) 0.7269(2) 0.0493(16) 1.00 Uij C41 0.8191(3) 0.19570(12) 0.7075(2) 0.0594(18) 1.00 Uij C42 0.7283(3) 0.18963(13) 0.6551(2) 0.0597(18) 1.00 Uij C43 0.6764(3) 0.23286(12) 0.6340(2) 0.0508(16) 1.00 Uij C44 0.5808(3) 0.23633(13) 0.5817(2) 0.0527(17) 1.00 Uij C45 0.5166(3) 0.27589(13) 0.5644(2) 0.0552(18) 1.00 Uij C46 0.5393(3) 0.32278(15) 0.5980(3) 0.064(2) 1.00 Uij C47 1.1420(2) 0.56800(13) 0.9476(2) 0.063(2) 1.00 Uij C48 1.2730(3) 0.49310(14) 1.0015(2) 0.063(2) 1.00 Uij C49 0.8835(3) 0.34632(11) 0.78961(19) 0.0472(15) 1.00 Uij C50 0.8937(3) 0.37643(14) 0.7230(2) 0.069(2) 1.00 Uij C51 0.8182(5) 0.41543(16) 0.7130(3) 0.085(5) 1.00 Uij C52 0.7433(4) 0.42297(16) 0.7667(4) 0.088(3) 1.00 Uij C53 0.7349(3) 0.39298(16) 0.8335(3) 0.076(2) 1.00 Uij C54 0.8051(3) 0.35457(12) 0.8435(2) 0.0562(18) 1.00 Uij C55 0.5442(3) 0.19152(14) 0.5416(2) 0.065(2) 1.00 Uij C56 0.4202(3) 0.27118(14) 0.5122(2) 0.0599(19) 1.00 Uij C57 0.6919(3) -0.01695(17) 0.7263(2) 0.068(2) 1.00 Uij C58 0.7393(3) 0.02957(17) 0.7370(2) 0.071(2) 1.00 Uij C59 0.8343(3) 0.03376(15) 0.7827(3) 0.066(2) 1.00 Uij C60 0.8864(3) -0.00500(16) 0.8207(3) 0.071(2) 1.00 Uij C61 0.8361(3) -0.04989(16) 0.8095(3) 0.076(2) 1.00 Uij C62 0.7405(4) -0.05576(17) 0.7633(3) 0.077(3) 1.00 Uij C63 0.5442(4) -0.0624(3) 0.6677(4) 0.118(4) 1.00 Uij C64 0.9764(5) 0.0854(2) 0.8306(5) 0.132(4) 1.00 Uij H5 0.212576 0.340208 0.648005 0.066285 1.00 Uiso H6 0.378593 0.329015 0.743569 0.064854 1.00 Uiso H9 0.531403 0.304015 0.811733 0.055075 1.00 Uiso H10 0.671627 0.254639 0.889733 0.055073 1.00 Uiso H13 0.760038 0.181165 0.947654 0.065485 1.00 Uiso H14 0.818281 0.098095 0.999769 0.066375 1.00 Uiso H22 0.314224 0.155722 0.873956 0.072914 1.00 Uiso H23 0.216072 0.084159 0.832127 0.110084 1.00 Uiso H24 0.263544 0.042298 0.713647 0.130879 1.00 Uiso H25 0.403978 0.066165 0.645143 0.119414 1.00 Uiso H26 0.506327 0.138015 0.686840 0.074764 1.00 Uiso H33 1.307(3) 0.3983(14) 0.990(2) 0.068275 1.00 Uiso H34 1.246011 0.321311 0.943127 0.067194 1.00 Uiso H37 1.159075 0.246560 0.875603 0.059387 1.00 Uiso H38 1.034(3) 0.1981(14) 0.800(2) 0.059823 1.00 Uiso H41 0.864662 0.170550 0.730849 0.064138 1.00 Uiso H42 0.700477 0.159570 0.633187 0.064466 1.00 Uiso H50 0.949927 0.368770 0.686923 0.073576 1.00 Uiso H51 0.845(4) 0.4288(18) 0.676(3) 0.089500 1.00 Uiso H52 0.673(3) 0.4470(16) 0.762(3) 0.091848 1.00 Uiso H53 0.680514 0.398870 0.871979 0.080936 1.00 Uiso H54 0.800889 0.332623 0.888793 0.060861 1.00 Uiso H58 0.709647 0.058892 0.713462 0.076242 1.00 Uiso H60 0.954572 0.000479 0.850184 0.075990 1.00 Uiso H61 0.865624 -0.078049 0.837004 0.081029 1.00 Uiso H62 0.708261 -0.087093 0.754509 0.081878 1.00 Uiso H63A 0.480723 -0.059040 0.631618 0.122107 1.00 Uiso H63B 0.523793 -0.073812 0.720183 0.122107 1.00 Uiso H63C 0.592832 -0.085112 0.644926 0.122107 1.00 Uiso H64A 0.996657 0.118953 0.830663 0.136140 1.00 Uiso H64B 1.030753 0.066580 0.805446 0.136140 1.00 Uiso H64C 0.969946 0.074609 0.885964 0.136140 1.00 Uiso 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 S1 0.0477(4) 0.0387(4) 0.0542(5) -.0003(3) -.0105(3) 0.0023(3) S2 0.0463(4) 0.0399(4) 0.0573(5) -.0013(3) -.0129(3) 0.0002(3) S3 0.0512(4) 0.0440(4) 0.0575(5) 0.0001(3) -.0079(3) -.0013(3) S4 0.0519(4) 0.0418(4) 0.0555(5) -.0001(3) -.0077(3) -.0024(3) O1 0.089(2) 0.130(3) 0.093(2) -.006(2) -.0282(19) 0.004(2) O2 0.100(2) 0.078(2) 0.141(3) -.0143(19) -.024(2) 0.027(2) N1 0.087(2) 0.052(2) 0.127(3) -.0051(18) -.026(2) 0.011(2) N2 0.0631(18) 0.066(2) 0.071(2) 0.0109(15) -.0197(16) -.0056(16) N3 0.103(3) 0.065(2) 0.113(2) 0.019(2) -.026(2) 0.020(2) N4 0.0436(13) 0.0388(13) 0.0471(14) -.0057(10) -.0066(11) 0.0000(11) N5 0.087(2) 0.082(3) 0.088(2) 0.017(2) -.037(2) -.002(2) N6 0.111(3) 0.052(2) 0.086(2) 0.0103(19) -.002(2) 0.0097(18) N7 0.069(2) 0.059(2) 0.117(3) -.0074(16) -.027(2) 0.000(2) N8 0.078(2) 0.056(2) 0.122(3) 0.0109(17) -.023(2) -.004(2) N9 0.116(3) 0.058(2) 0.084(2) -.015(2) -.005(2) 0.0009(18) N10 0.092(3) 0.083(3) 0.106(3) -.016(2) -.037(2) 0.000(2) N11 0.0444(13) 0.0389(14) 0.0500(14) 0.0026(10) -.0021(11) -.0009(11) N12 0.125(3) 0.064(2) 0.094(3) -.019(2) -.031(2) -.013(2) N13 0.065(2) 0.079(2) 0.074(2) -.0120(17) -.0163(17) -.0004(17) N14 0.089(3) 0.056(2) 0.143(4) 0.0056(19) -.034(3) -.015(2) C1 0.0567(19) 0.052(2) 0.069(2) 0.0045(16) -.0148(17) -.0030(17) C2 0.0528(18) 0.0496(18) 0.0510(18) 0.0084(14) -.0051(14) 0.0018(15) C3 0.0534(18) 0.0484(18) 0.0479(17) 0.0083(14) -.0037(14) 0.0025(14) C4 0.0475(16) 0.0470(17) 0.0496(17) 0.0052(13) -.0039(13) 0.0050(14) C5 0.067(2) 0.0413(18) 0.076(2) 0.0061(15) -.0111(18) 0.0048(16) C6 0.060(2) 0.0391(17) 0.080(2) -.0015(15) -.0130(18) 0.0009(17) C7 0.0437(15) 0.0424(16) 0.0478(17) -.0016(12) -.0019(13) 0.0012(13) C8 0.0466(15) 0.0366(16) 0.0484(16) -.0003(12) -.0015(13) 0.0001(13) C9 0.0537(17) 0.0354(16) 0.061(2) -.0082(13) -.0061(15) 0.0021(14) C10 0.0482(16) 0.0450(17) 0.0571(18) -.0114(13) -.0094(14) -.0010(14) C11 0.0428(15) 0.0396(15) 0.0474(16) -.0038(12) -.0053(12) 0.0003(13) C12 0.0455(15) 0.0437(16) 0.0494(17) -.0032(12) -.0063(13) -.0034(13) C13 0.0576(19) 0.0473(19) 0.080(2) -.0063(15) -.0270(18) 0.0000(17) C14 0.0560(19) 0.055(2) 0.073(2) 0.0020(16) -.0248(17) 0.0034(17) C15 0.0510(17) 0.0487(17) 0.0491(17) 0.0061(13) -.0103(14) -.0020(13) C16 0.0551(17) 0.0525(19) 0.0408(16) 0.0056(14) -.0060(14) -.0039(14) C17 0.0584(18) 0.0453(18) 0.0491(17) 0.0054(14) -.0024(15) -.0029(14) C18 0.064(2) 0.0410(17) 0.067(2) -.0042(15) -.0057(17) 0.0024(15) C19 0.0540(19) 0.058(2) 0.0532(19) 0.0075(15) -.0061(15) -.0053(16) C20 0.064(2) 0.057(2) 0.067(2) 0.0078(17) -.0116(18) 0.0041(18) C21 0.0529(17) 0.0362(15) 0.0590(19) -.0059(13) -.0195(15) 0.0057(14) C22 0.0520(19) 0.061(2) 0.090(3) -.0135(17) -.0193(19) 0.019(2) C23 0.070(3) 0.074(3) 0.171(6) -.036(2) -.046(3) 0.053(4) C24 0.150(6) 0.049(3) 0.179(7) -.034(3) -.111(5) 0.012(3) C25 0.181(6) 0.054(3) 0.108(4) 0.000(3) -.081(4) -.023(3) C26 0.096(3) 0.054(2) 0.059(2) 0.003(2) -.024(2) -.0093(17) C27 0.068(2) 0.0465(19) 0.064(2) 0.0099(16) -.0161(18) -.0067(16) C28 0.075(2) 0.049(2) 0.0534(19) 0.0007(17) -.0004(17) 0.0033(16) C29 0.064(2) 0.0459(18) 0.063(2) 0.0031(16) -.0033(17) 0.0012(16) C30 0.064(2) 0.0487(18) 0.0453(17) -.0071(15) 0.0015(15) 0.0026(14) C31 0.0613(19) 0.0517(19) 0.0444(17) -.0070(15) -.0026(15) -.0024(14) C32 0.0536(17) 0.0498(18) 0.0480(17) -.0061(14) -.0077(14) 0.0002(14) C33 0.060(2) 0.061(2) 0.070(2) -.0048(16) -.0172(18) 0.0009(18) C34 0.059(2) 0.054(2) 0.074(2) 0.0042(16) -.0168(18) 0.0006(17) C35 0.0507(17) 0.0437(17) 0.0513(18) 0.0017(13) -.0020(14) 0.0014(14) C36 0.0443(16) 0.0509(18) 0.0490(17) 0.0035(13) -.0023(13) -.0002(14) C37 0.0481(17) 0.0502(19) 0.065(2) 0.0111(14) -.0042(15) -.0020(16) C38 0.0539(18) 0.0427(17) 0.068(2) 0.0088(14) -.0025(16) -.0045(15) C39 0.0505(16) 0.0412(16) 0.0529(18) 0.0040(13) 0.0007(14) -.0030(14) C40 0.0481(16) 0.0443(17) 0.0554(19) 0.0019(13) 0.0009(14) -.0009(14) C41 0.0574(19) 0.0447(18) 0.075(2) 0.0034(15) -.0058(17) -.0047(17) C42 0.063(2) 0.0449(18) 0.071(2) -.0025(15) -.0043(17) -.0105(16) C43 0.0533(18) 0.0494(18) 0.0495(18) -.0032(14) 0.0023(14) -.0047(14) C44 0.0560(18) 0.057(2) 0.0450(17) -.0105(15) 0.0010(14) -.0004(15) C45 0.059(2) 0.0532(19) 0.0526(18) -.0094(15) -.0033(15) -.0005(15) C46 0.057(2) 0.059(2) 0.076(2) -.0002(17) -.0144(18) -.0013(19) C47 0.080(3) 0.051(2) 0.057(2) -.0084(18) -.0043(18) 0.0026(16) C48 0.069(2) 0.055(2) 0.065(2) -.0112(17) -.0156(18) -.0015(17) C49 0.0544(17) 0.0385(16) 0.0478(17) 0.0013(13) -.0123(14) 0.0001(13) C50 0.090(3) 0.057(2) 0.059(2) -.011(2) -.008(2) 0.0141(18) C51 0.118(4) 0.059(3) 0.076(3) -.013(3) -.034(3) 0.028(2) C52 0.090(3) 0.055(2) 0.116(4) 0.014(2) -.037(3) 0.003(3) C53 0.064(2) 0.065(3) 0.099(3) 0.0199(19) -.017(2) -.012(2) C54 0.0548(18) 0.0481(18) 0.065(2) 0.0061(14) -.0096(16) -.0045(16) C55 0.077(2) 0.058(2) 0.057(2) -.0105(18) -.0120(18) 0.0003(17) C56 0.061(2) 0.062(2) 0.056(2) -.0082(17) -.0038(17) 0.0048(17) C57 0.059(2) 0.091(3) 0.055(2) 0.005(2) -.0001(17) 0.009(2) C58 0.067(2) 0.082(3) 0.064(2) 0.012(2) 0.0055(19) 0.018(2) C59 0.064(2) 0.065(2) 0.069(2) 0.0029(18) 0.0114(18) 0.0119(19) C60 0.054(2) 0.081(3) 0.078(3) 0.0075(19) -.0004(19) 0.011(2) C61 0.068(2) 0.066(3) 0.094(3) 0.008(2) 0.003(2) 0.008(2) C62 0.079(3) 0.076(3) 0.075(3) 0.001(2) 0.001(2) -.002(2) C63 0.082(3) 0.150(6) 0.120(5) -.032(4) -.021(3) -.004(4) C64 0.110(4) 0.086(4) 0.197(7) -.035(3) -.045(4) 0.030(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C4 1.738(3) . . ? S1 C7 1.731(3) . . ? S2 C12 1.730(3) . . ? S2 C15 1.742(3) . . ? S3 C32 1.736(3) . . ? S3 C35 1.722(3) . . ? S4 C40 1.731(3) . . ? S4 C43 1.736(3) . . ? O1 C57 1.359(4) . . ? O1 C63 1.449(6) . . ? O2 C59 1.377(4) . . ? O2 C64 1.397(6) . . ? N1 C1 1.127(4) . . ? N2 C19 1.144(4) . . ? N3 C20 1.140(4) . . ? N4 C8 1.377(3) . . ? N4 C11 1.390(3) . . ? N4 C21 1.437(3) . . ? N5 C27 1.140(4) . . ? N6 C28 1.135(4) . . ? N7 C18 1.132(4) . . ? N8 C29 1.133(4) . . ? N9 C47 1.136(4) . . ? N10 C48 1.135(4) . . ? N11 C36 1.387(3) . . ? N11 C39 1.375(4) . . ? N11 C49 1.430(3) . . ? N12 C55 1.128(4) . . ? N13 C56 1.149(4) . . ? N14 C46 1.128(4) . . ? C1 C2 1.437(4) . . ? C2 C3 1.368(4) . . ? C2 C19 1.434(4) . . ? C3 C4 1.427(4) . . ? C3 C20 1.442(4) . . ? C4 C5 1.383(4) . . ? C5 C6 1.381(4) . . ? C6 C7 1.388(4) . . ? C7 C8 1.433(4) . . ? C8 C9 1.392(4) . . ? C9 C10 1.376(4) . . ? C10 C11 1.387(4) . . ? C11 C12 1.430(4) . . ? C12 C13 1.392(4) . . ? C13 C14 1.382(4) . . ? C14 C15 1.382(4) . . ? C15 C16 1.432(4) . . ? C16 C17 1.366(4) . . ? C16 C27 1.440(4) . . ? C17 C18 1.436(4) . . ? C17 C28 1.433(4) . . ? C21 C22 1.373(4) . . ? C21 C26 1.380(5) . . ? C22 C23 1.375(5) . . ? C23 C24 1.381(9) . . ? C24 C25 1.329(9) . . ? C25 C26 1.384(6) . . ? C29 C30 1.441(4) . . ? C30 C31 1.369(4) . . ? C30 C47 1.422(4) . . ? C31 C32 1.429(4) . . ? C31 C48 1.445(4) . . ? C32 C33 1.378(4) . . ? C33 C34 1.389(4) . . ? C34 C35 1.386(4) . . ? C35 C36 1.439(4) . . ? C36 C37 1.389(4) . . ? C37 C38 1.382(4) . . ? C38 C39 1.391(4) . . ? C39 C40 1.451(4) . . ? C40 C41 1.379(4) . . ? C41 C42 1.384(4) . . ? C42 C43 1.390(4) . . ? C43 C44 1.424(4) . . ? C44 C45 1.370(4) . . ? C44 C55 1.459(4) . . ? C45 C46 1.428(4) . . ? C45 C56 1.433(4) . . ? C49 C50 1.381(4) . . ? C49 C54 1.365(4) . . ? C50 C51 1.429(6) . . ? C51 C52 1.329(7) . . ? C52 C53 1.378(6) . . ? C53 C54 1.375(4) . . ? C57 C58 1.418(6) . . ? C57 C62 1.354(5) . . ? C58 C59 1.363(5) . . ? C59 C60 1.379(5) . . ? C60 C61 1.394(5) . . ? C61 C62 1.377(5) . . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 S1 C7 92.34(13) . . . ? C12 S2 C15 91.95(13) . . . ? C32 S3 C35 91.95(14) . . . ? C40 S4 C43 92.08(14) . . . ? C57 O1 C63 115.5(4) . . . ? C59 O2 C64 116.8(3) . . . ? C8 N4 C11 109.3(2) . . . ? C8 N4 C21 125.6(2) . . . ? C11 N4 C21 125.1(2) . . . ? C36 N11 C39 108.7(2) . . . ? C36 N11 C49 125.7(2) . . . ? C39 N11 C49 125.4(2) . . . ? N1 C1 C2 177.9(4) . . . ? C1 C2 C3 123.0(3) . . . ? C1 C2 C19 116.6(3) . . . ? C3 C2 C19 120.4(3) . . . ? C2 C3 C4 129.2(3) . . . ? C2 C3 C20 115.3(3) . . . ? C4 C3 C20 115.5(3) . . . ? S1 C4 C3 125.8(2) . . . ? S1 C4 C5 110.0(2) . . . ? C3 C4 C5 124.1(3) . . . ? C4 C5 C6 113.7(3) . . . ? C5 C6 C7 114.1(3) . . . ? S1 C7 C6 109.9(2) . . . ? S1 C7 C8 126.0(2) . . . ? C6 C7 C8 124.1(3) . . . ? N4 C8 C7 126.0(2) . . . ? N4 C8 C9 106.9(2) . . . ? C7 C8 C9 127.1(3) . . . ? C8 C9 C10 108.3(2) . . . ? C9 C10 C11 108.5(2) . . . ? N4 C11 C10 106.9(2) . . . ? N4 C11 C12 126.0(2) . . . ? C10 C11 C12 127.0(2) . . . ? S2 C12 C11 124.8(2) . . . ? S2 C12 C13 110.3(2) . . . ? C11 C12 C13 124.9(3) . . . ? C12 C13 C14 113.7(3) . . . ? C13 C14 C15 113.7(3) . . . ? S2 C15 C14 110.3(2) . . . ? S2 C15 C16 123.3(2) . . . ? C14 C15 C16 126.1(3) . . . ? C15 C16 C17 129.2(3) . . . ? C15 C16 C27 114.3(3) . . . ? C17 C16 C27 116.4(3) . . . ? C16 C17 C18 124.2(3) . . . ? C16 C17 C28 120.3(3) . . . ? C18 C17 C28 115.5(3) . . . ? N7 C18 C17 177.8(4) . . . ? N2 C19 C2 177.2(3) . . . ? N3 C20 C3 178.3(4) . . . ? N4 C21 C22 119.7(3) . . . ? N4 C21 C26 118.5(3) . . . ? C22 C21 C26 121.8(3) . . . ? C21 C22 C23 117.8(4) . . . ? C22 C23 C24 121.2(5) . . . ? C23 C24 C25 119.6(4) . . . ? C24 C25 C26 121.9(5) . . . ? C21 C26 C25 117.8(4) . . . ? N5 C27 C16 178.6(4) . . . ? N6 C28 C17 178.6(4) . . . ? N8 C29 C30 178.4(4) . . . ? C29 C30 C31 123.4(3) . . . ? C29 C30 C47 115.4(3) . . . ? C31 C30 C47 121.1(3) . . . ? C30 C31 C32 129.3(3) . . . ? C30 C31 C48 116.1(3) . . . ? C32 C31 C48 114.6(3) . . . ? S3 C32 C31 123.8(2) . . . ? S3 C32 C33 110.5(2) . . . ? C31 C32 C33 125.5(3) . . . ? C32 C33 C34 113.5(3) . . . ? C33 C34 C35 113.2(3) . . . ? S3 C35 C34 110.8(2) . . . ? S3 C35 C36 124.9(2) . . . ? C34 C35 C36 124.3(3) . . . ? N11 C36 C35 125.9(3) . . . ? N11 C36 C37 107.5(2) . . . ? C35 C36 C37 126.7(3) . . . ? C36 C37 C38 108.0(2) . . . ? C37 C38 C39 108.2(3) . . . ? N11 C39 C38 107.6(2) . . . ? N11 C39 C40 125.8(2) . . . ? C38 C39 C40 126.6(3) . . . ? S4 C40 C39 124.9(2) . . . ? S4 C40 C41 110.5(2) . . . ? C39 C40 C41 124.5(3) . . . ? C40 C41 C42 113.9(3) . . . ? C41 C42 C43 113.4(3) . . . ? S4 C43 C42 110.1(2) . . . ? S4 C43 C44 125.5(2) . . . ? C42 C43 C44 124.3(3) . . . ? C43 C44 C45 129.1(3) . . . ? C43 C44 C55 116.0(3) . . . ? C45 C44 C55 114.9(3) . . . ? C44 C45 C46 123.0(3) . . . ? C44 C45 C56 120.2(3) . . . ? C46 C45 C56 116.8(3) . . . ? N14 C46 C45 178.0(4) . . . ? N9 C47 C30 178.8(4) . . . ? N10 C48 C31 179.0(4) . . . ? N11 C49 C50 120.0(3) . . . ? N11 C49 C54 119.5(3) . . . ? C50 C49 C54 120.5(3) . . . ? C49 C50 C51 117.0(4) . . . ? C50 C51 C52 121.3(4) . . . ? C51 C52 C53 121.0(4) . . . ? C52 C53 C54 118.8(4) . . . ? C49 C54 C53 121.3(3) . . . ? N12 C55 C44 179.6(4) . . . ? N13 C56 C45 177.7(4) . . . ? O1 C57 C58 112.9(3) . . . ? O1 C57 C62 127.6(4) . . . ? C58 C57 C62 119.4(3) . . . ? C57 C58 C59 118.8(3) . . . ? O2 C59 C58 115.0(3) . . . ? O2 C59 C60 121.7(3) . . . ? C58 C59 C60 123.3(4) . . . ? C59 C60 C61 115.9(3) . . . ? C60 C61 C62 122.7(4) . . . ? C57 C62 C61 119.9(4) . . . ? #==END data_complex_8 _database_code_CSD 205810 _chemical_name_common ; 1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p- dimethoxybenzene complex ; _exptl_crystal_description Plate _exptl_crystal_colour Gold-like _exptl_crystal_preparation 'crystallized from CHCl3' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _chemical_formula_sum 'C64 H32 N14 O2 S4' _chemical_formula_weight 1157.31 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_cell_setting Monoclinic _cell_length_a 9.829(5) _cell_length_b 27.691(10) _cell_length_c 12.488(7) _cell_angle_alpha 90.00 _cell_angle_beta 125.32(6) _cell_angle_gamma 90.00 _cell_volume 2773.(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 28.21 _cell_measurement_theta_max 30.02 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.386 _exptl_crystal_F_000 1188 _exptl_absorpt_coefficient_mu 2.07 _exptl_absorpt_correction_type none _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _diffrn_reflns_number 5012 _diffrn_reflns_theta_max 65.13 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_full 65.13 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_radiation_type ' CuK\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _reflns_d_resolution_low 2.63 _reflns_d_resolution_high 0.65 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _reflns_number_total 4904 _refine_ls_R_factor_all 0.064 _refine_ls_wR_factor_all 0.091 _refine_ls_goodness_of_fit_all 1.568 _reflns_number_gt 3358 _reflns_threshold_expression 'I> 3.00 sigma(I)' _refine_ls_R_factor_gt 0.045 _refine_ls_wR_factor_gt 0.088 _refine_ls_goodness_of_fit_gt 1.004 _refine_ls_number_reflns 3638 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_number_constraints 16 _refine_ls_wR_factor_ref 0.089 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_structure_factor_coef F^2^ _refine_special_details ; Refinement on F^2^. ; _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1 / ( s^2^(Fo^2^) + 0.10000 * Fo^2^) ; _refine_diff_density_max 0.32 _refine_diff_density_min -0.39 _refine_diff_density_rms 0.06 _refine_ls_extinction_method none _atom_type_scat_source 'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431' _computing_data_reduction 'maXus (Mackay etal., 1999)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_molecular_graphics 'Ortep (Johnson, 1976)' _computing_publication_material 'maXus (Mackay etal., 1999)' _computing_structure_refinement 'maXus (Mackay etal., 1999)' #_computing_structure_solution 'maXus (Mackay etal., 1999)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 0.01820 _diffrn_orient_matrix_UB_12 0.03353 _diffrn_orient_matrix_UB_13 0.03771 _diffrn_orient_matrix_UB_21 -0.09609 _diffrn_orient_matrix_UB_22 0.00529 _diffrn_orient_matrix_UB_23 -0.01109 _diffrn_orient_matrix_UB_31 0.00826 _diffrn_orient_matrix_UB_32 -0.01229 _diffrn_orient_matrix_UB_33 0.09736 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type S1 0.62122(9) 0.21743(2) 0.05750(7) 0.0615(3) 1.00 Uij S2 0.21731(9) 0.09408(2) 0.16663(7) 0.0623(3) 1.00 Uij O1 0.5763(4) -0.08189(10) 0.4198(3) 0.1146(18) 1.00 Uij N1 0.7329(5) 0.13828(12) -0.0764(4) 0.123(2) 1.00 Uij N2 1.0344(3) 0.23195(11) -0.1441(3) 0.0864(17) 1.00 Uij N3 0.9544(4) 0.34130(12) -0.0131(4) 0.119(2) 1.00 Uij N4 0.3763(3) 0.19391(8) 0.1484(2) 0.0541(11) 1.00 Uij N5 -0.0768(5) -0.00106(12) 0.3308(4) 0.119(2) 1.00 Uij N6 0.0806(4) -0.10515(11) 0.2305(3) 0.1041(19) 1.00 Uij N7 0.2714(4) -0.01018(11) 0.0703(3) 0.101(2) 1.00 Uij C1 0.7845(4) 0.17564(12) -0.0679(3) 0.0780(19) 1.00 Uij C2 0.8510(4) 0.22227(11) -0.0590(3) 0.0658(15) 1.00 Uij C3 0.8154(3) 0.26140(11) -0.0147(3) 0.0616(14) 1.00 Uij C4 0.7111(3) 0.26565(10) 0.0306(3) 0.0576(13) 1.00 Uij C5 0.6675(4) 0.30886(10) 0.0586(3) 0.0699(15) 1.00 Uij C6 0.5617(4) 0.30342(11) 0.0971(3) 0.0712(16) 1.00 Uij C7 0.5252(3) 0.25579(10) 0.1038(2) 0.0551(13) 1.00 Uij C8 0.4239(3) 0.24071(9) 0.1471(2) 0.0540(13) 1.00 Uij C9 0.3575(4) 0.26995(10) 0.1967(3) 0.0662(15) 1.00 Uij C10 0.2703(4) 0.24123(10) 0.2281(3) 0.0641(15) 1.00 Uij C11 0.2819(3) 0.19364(10) 0.1981(2) 0.0544(13) 1.00 Uij C12 0.2106(3) 0.15185(10) 0.2153(3) 0.0568(13) 1.00 Uij C13 0.1268(4) 0.15203(11) 0.2746(3) 0.0789(18) 1.00 Uij C14 0.0718(4) 0.10686(11) 0.2808(3) 0.0802(18) 1.00 Uij C15 0.1122(3) 0.07062(10) 0.2284(3) 0.0599(14) 1.00 Uij C16 0.0851(3) 0.02028(10) 0.2328(3) 0.0588(14) 1.00 Uij C17 0.1325(3) -0.01820(10) 0.1918(3) 0.0618(14) 1.00 Uij C18 0.2129(4) -0.01307(10) 0.1268(3) 0.0681(16) 1.00 Uij C19 0.9545(4) 0.22727(12) -0.1050(3) 0.0709(17) 1.00 Uij C20 0.8941(4) 0.30630(12) -0.0134(3) 0.0800(19) 1.00 Uij C21 0.4203(3) 0.15219(9) 0.1065(3) 0.0647(15) 1.00 Uij C22 0.3209(4) 0.13816(12) -0.0229(3) 0.088(2) 1.00 Uij C23 0.3647(8) 0.09771(17) -0.0601(6) 0.156(4) 1.00 Uij C24 0.5049(9) 0.07235(18) 0.0300(9) 0.196(6) 1.00 Uij C25 0.6022(7) 0.08598(17) 0.1585(8) 0.172(4) 1.00 Uij C26 0.5604(4) 0.12616(12) 0.1996(4) 0.096(2) 1.00 Uij C27 -0.0037(4) 0.00821(11) 0.2890(3) 0.0766(17) 1.00 Uij C28 0.1015(4) -0.06664(11) 0.2127(3) 0.0708(16) 1.00 Uij C29 0.5383(4) 0.04528(12) 0.4802(3) 0.0809(19) 1.00 Uij C30 0.5809(4) 0.00549(13) 0.4379(3) 0.0806(19) 1.00 Uij C31 0.5417(4) -0.04050(12) 0.4571(3) 0.0737(17) 1.00 Uij C32 0.6596(7) -0.07802(17) 0.3572(5) 0.142(4) 1.00 Uij H5 0.711709 0.338356 0.049977 0.065374 1.00 Uiso H6 0.521267 0.331294 0.116398 0.066940 1.00 Uiso H9 0.379020 0.304023 0.203392 0.062163 1.00 Uiso H10 0.214072 0.255314 0.262782 0.061740 1.00 Uiso H13 0.112930 0.181997 0.305854 0.075270 1.00 Uiso H14 0.012647 0.103289 0.320280 0.076858 1.00 Uiso H22 0.225965 0.158010 -0.083170 0.083705 1.00 Uiso H23 0.297555 0.086525 -0.149301 0.147699 1.00 Uiso H24 0.539117 0.044318 0.005988 0.181968 1.00 Uiso H25 0.698926 0.067362 0.221020 0.154637 1.00 Uiso H26 0.622977 0.137366 0.288674 0.086385 1.00 Uiso H30 0.635765 0.008642 0.394911 0.073658 1.00 Uiso H29 0.564392 0.077307 0.467898 0.072702 1.00 Uiso H32A 0.677015 -0.109771 0.336311 0.129966 1.00 Uiso H32B 0.765407 -0.062570 0.416320 0.129966 1.00 Uiso H32C 0.594275 -0.059314 0.278210 0.129966 1.00 Uiso 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 S1 0.0538(4) 0.0469(4) 0.0612(4) -.0013(2) 0.0404(3) -.0008(3) S2 0.0573(4) 0.0479(4) 0.0586(4) -.0001(3) 0.0406(3) 0.0004(3) O1 0.116(2) 0.0751(17) 0.1032(19) -.0127(15) 0.0698(18) -.0058(14) N1 0.127(3) 0.065(2) 0.133(3) -.0128(19) 0.100(3) -.0150(18) N2 0.0657(17) 0.0843(19) 0.0808(19) 0.0018(14) 0.0519(16) 0.0076(15) N3 0.096(2) 0.074(2) 0.142(3) -.0120(18) 0.085(2) 0.0087(19) N4 0.0469(12) 0.0457(11) 0.0494(11) 0.0001(9) 0.0320(10) -.0020(9) N5 0.101(2) 0.093(2) 0.124(3) 0.0008(19) 0.086(2) 0.022(2) N6 0.087(2) 0.0604(18) 0.111(2) -.0012(15) 0.052(2) 0.0100(16) N7 0.103(2) 0.0726(19) 0.092(2) 0.0003(16) 0.072(2) -.0043(15) C1 0.067(2) 0.068(2) 0.0742(19) -.0025(16) 0.0524(17) 0.0017(15) C2 0.0506(16) 0.0644(18) 0.0568(15) 0.0006(13) 0.0327(14) 0.0073(13) C3 0.0459(15) 0.0628(18) 0.0512(14) -.0015(13) 0.0276(13) 0.0060(12) C4 0.0443(14) 0.0546(15) 0.0507(14) -.0026(11) 0.0282(12) 0.0043(11) C5 0.0631(18) 0.0501(16) 0.0679(17) -.0061(13) 0.0430(15) 0.0023(13) C6 0.0680(19) 0.0495(16) 0.0683(17) -.0006(13) 0.0468(16) -.0031(13) C7 0.0467(14) 0.0500(14) 0.0466(13) 0.0015(11) 0.0287(12) -.0010(11) C8 0.0460(14) 0.0460(14) 0.0480(13) 0.0018(11) 0.0292(12) -.0033(10) C9 0.0616(17) 0.0466(14) 0.0633(16) -.0013(13) 0.0410(14) -.0080(12) C10 0.0565(16) 0.0543(16) 0.0594(15) 0.0002(12) 0.0416(14) -.0068(12) C11 0.0445(14) 0.0523(15) 0.0454(13) -.0001(11) 0.0278(12) -.0014(11) C12 0.0460(14) 0.0517(14) 0.0497(13) 0.0024(12) 0.0290(12) 0.0015(11) C13 0.073(2) 0.0565(17) 0.081(2) -.0002(15) 0.0593(18) -.0029(15) C14 0.071(2) 0.0638(18) 0.081(2) -.0003(15) 0.0590(18) 0.0024(15) C15 0.0460(15) 0.0550(16) 0.0553(15) 0.0008(12) 0.0316(13) 0.0048(12) C16 0.0418(14) 0.0564(16) 0.0522(14) 0.0015(11) 0.0243(12) 0.0094(12) C17 0.0479(15) 0.0554(16) 0.0540(15) 0.0004(12) 0.0265(13) 0.0039(12) C18 0.0614(18) 0.0504(16) 0.0600(17) 0.0012(13) 0.0326(15) -.0009(13) C19 0.0534(16) 0.0711(19) 0.0618(17) 0.0037(14) 0.0361(15) 0.0082(14) C20 0.0627(19) 0.067(2) 0.080(2) 0.0004(16) 0.0473(17) 0.0086(16) C21 0.0521(16) 0.0440(14) 0.0748(18) -.0003(12) 0.0466(15) -.0015(12) C22 0.081(2) 0.068(2) 0.086(2) -.0165(17) 0.065(2) -.0243(17) C23 0.163(5) 0.090(3) 0.176(5) -.046(3) 0.150(5) -.062(3) C24 0.178(6) 0.064(3) 0.289(9) -.012(3) 0.203(7) -.030(4) C25 0.106(4) 0.065(3) 0.278(8) 0.028(2) 0.145(5) 0.038(4) C26 0.0567(19) 0.0603(19) 0.127(3) 0.0120(15) 0.057(2) 0.0201(19) C27 0.0599(18) 0.0603(18) 0.078(2) 0.0026(14) 0.0438(17) 0.0119(15) C28 0.0542(18) 0.0568(19) 0.0657(18) 0.0006(14) 0.0281(15) 0.0047(14) C29 0.074(2) 0.068(2) 0.0607(18) -.0150(16) 0.0324(17) 0.0110(15) C30 0.073(2) 0.075(2) 0.0575(17) -.0158(17) 0.0342(17) 0.0035(15) C31 0.0623(19) 0.070(2) 0.0526(16) -.0050(15) 0.0252(15) 0.0057(14) C32 0.150(5) 0.092(3) 0.134(4) -.001(3) 0.105(4) -.008(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C4 1.738(3) . . ? S1 C7 1.728(3) . . ? S2 C12 1.726(3) . . ? S2 C15 1.734(3) . . ? O1 C31 1.352(5) . . ? O1 C32 1.426(6) . . ? N1 C1 1.130(5) . . ? N2 C19 1.147(4) . . ? N3 C20 1.135(5) . . ? N4 C8 1.381(4) . . ? N4 C11 1.383(4) . . ? N4 C21 1.434(4) . . ? N5 C27 1.134(5) . . ? N6 C28 1.132(5) . . ? N7 C18 1.142(4) . . ? C1 C2 1.422(5) . . ? C2 C3 1.352(5) . . ? C2 C19 1.435(5) . . ? C3 C4 1.433(4) . . ? C3 C20 1.460(5) . . ? C4 C5 1.383(4) . . ? C5 C6 1.384(5) . . ? C6 C7 1.382(4) . . ? C7 C8 1.443(4) . . ? C8 C9 1.390(4) . . ? C9 C10 1.382(4) . . ? C10 C11 1.392(4) . . ? C11 C12 1.432(4) . . ? C12 C13 1.390(4) . . ? C13 C14 1.383(5) . . ? C14 C15 1.376(5) . . ? C15 C16 1.426(4) . . ? C16 C17 1.375(5) . . ? C16 C27 1.441(5) . . ? C17 C18 1.430(5) . . ? C17 C28 1.433(5) . . ? C21 C22 1.373(5) . . ? C21 C26 1.384(5) . . ? C22 C23 1.379(6) . . ? C23 C24 1.366(10) . . ? C24 C25 1.363(10) . . ? C25 C26 1.383(7) . . ? C29 C30 1.387(6) . . ? C29 C31 1.400(5) . 2_656 ? C30 C31 1.391(5) . . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 S1 C7 91.70(14) . . . ? C12 S2 C15 92.11(14) . . . ? C31 O1 C32 117.6(3) . . . ? C8 N4 C11 109.3(2) . . . ? C8 N4 C21 125.2(2) . . . ? C11 N4 C21 125.5(2) . . . ? N1 C1 C2 178.6(4) . . . ? C1 C2 C3 122.9(3) . . . ? C1 C2 C19 117.1(3) . . . ? C3 C2 C19 119.9(3) . . . ? C2 C3 C4 129.9(3) . . . ? C2 C3 C20 115.2(3) . . . ? C4 C3 C20 114.9(3) . . . ? S1 C4 C3 124.9(2) . . . ? S1 C4 C5 110.4(2) . . . ? C3 C4 C5 124.6(3) . . . ? C4 C5 C6 113.5(3) . . . ? C5 C6 C7 113.5(3) . . . ? S1 C7 C6 110.8(2) . . . ? S1 C7 C8 125.2(2) . . . ? C6 C7 C8 123.9(3) . . . ? N4 C8 C7 126.0(3) . . . ? N4 C8 C9 107.0(3) . . . ? C7 C8 C9 127.0(3) . . . ? C8 C9 C10 108.6(3) . . . ? C9 C10 C11 107.9(3) . . . ? N4 C11 C10 107.2(3) . . . ? N4 C11 C12 125.8(3) . . . ? C10 C11 C12 127.0(3) . . . ? S2 C12 C11 125.1(2) . . . ? S2 C12 C13 110.2(2) . . . ? C11 C12 C13 124.7(3) . . . ? C12 C13 C14 113.5(3) . . . ? C13 C14 C15 113.8(3) . . . ? S2 C15 C14 110.4(2) . . . ? S2 C15 C16 123.8(2) . . . ? C14 C15 C16 125.6(3) . . . ? C15 C16 C17 129.2(3) . . . ? C15 C16 C27 115.1(3) . . . ? C17 C16 C27 115.7(3) . . . ? C16 C17 C18 123.5(3) . . . ? C16 C17 C28 120.3(3) . . . ? C18 C17 C28 116.2(3) . . . ? N7 C18 C17 176.9(4) . . . ? N2 C19 C2 178.4(4) . . . ? N3 C20 C3 179.5(4) . . . ? N4 C21 C22 119.6(3) . . . ? N4 C21 C26 118.5(3) . . . ? C22 C21 C26 121.9(3) . . . ? C21 C22 C23 118.4(5) . . . ? C22 C23 C24 120.3(6) . . . ? C23 C24 C25 120.9(5) . . . ? C24 C25 C26 120.2(6) . . . ? C21 C26 C25 118.2(5) . . . ? N5 C27 C16 178.6(4) . . . ? N6 C28 C17 178.5(4) . . . ? C30 C29 C31 121.9(3) . . 2_656 ? C29 C30 C31 119.1(4) . . . ? O1 C31 C29 116.5(3) . . 2_656 ? O1 C31 C30 124.5(4) . . . ? C29 C31 C30 119.0(4) 2_656 . . ? #==END data_complex_9 _database_code_CSD 205811 _chemical_name_common ;1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/indene complex ; _exptl_crystal_description Plate _exptl_crystal_colour Gold-like _exptl_crystal_preparation 'crystallized from CHCl3' _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.40 _chemical_formula_sum 'C65 H30 N14 S4' _chemical_formula_weight 1135.31 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_cell_setting Monoclinic _cell_length_a 10.168(6) _cell_length_b 27.708(12) _cell_length_c 11.785(11) _cell_angle_alpha 90.00 _cell_angle_beta 124.03(9) _cell_angle_gamma 90.00 _cell_volume 2752.(3) _cell_measurement_reflns_used 20 _cell_measurement_theta_min 28.27 _cell_measurement_theta_max 29.99 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.370 _exptl_crystal_F_000 1180 _exptl_absorpt_coefficient_mu 2.07 _exptl_absorpt_correction_type none _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _diffrn_reflns_number 5659 _diffrn_reflns_theta_max 70.07 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_full 70.07 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_radiation_type ' CuK\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _reflns_d_resolution_low 2.63 _reflns_d_resolution_high 0.64 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _reflns_number_total 5488 _refine_ls_R_factor_all 0.079 _refine_ls_wR_factor_all 0.213 _refine_ls_goodness_of_fit_all 1.428 _reflns_number_gt 4023 _reflns_threshold_expression 'I> 3.00 sigma(I)' _refine_ls_R_factor_gt 0.064 _refine_ls_wR_factor_gt 0.212 _refine_ls_goodness_of_fit_gt 1.011 _refine_ls_number_reflns 4288 _refine_ls_number_parameters 354 _refine_ls_number_restraints 0 _refine_ls_number_constraints 11 _refine_ls_wR_factor_ref 0.212 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_structure_factor_coef F^2^ _refine_special_details ; Refinement on F^2^. ; _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ; w = 1 / ( s^2^(Fo^2^) + 0.12000 * Fo^2^) ; _refine_diff_density_max 1.22 _refine_diff_density_min -0.60 _refine_diff_density_rms 0.10 _refine_ls_extinction_method none _atom_type_scat_source 'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431' _computing_data_reduction 'maXus (Mackay etal., 1999)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_molecular_graphics 'Ortep (Johnson, 1976)' _computing_publication_material 'maXus (Mackay etal., 1999)' _computing_structure_refinement 'maXus (Mackay etal., 1999)' #_computing_structure_solution 'maXus (Mackay etal., 1999)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _diffrn_orient_matrix_type X=UH _diffrn_orient_matrix_UB_11 0.08237 _diffrn_orient_matrix_UB_12 0.02106 _diffrn_orient_matrix_UB_13 0.04018 _diffrn_orient_matrix_UB_21 -0.05068 _diffrn_orient_matrix_UB_22 0.02756 _diffrn_orient_matrix_UB_23 -0.05847 _diffrn_orient_matrix_UB_31 -0.03360 _diffrn_orient_matrix_UB_32 0.00997 _diffrn_orient_matrix_UB_33 0.07705 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type S1 0.89922(9) 0.21725(3) 0.47116(8) 0.0609(4) 1.00 Uij S2 1.28700(9) 0.09334(3) 0.34705(8) 0.0639(4) 1.00 Uij N4 1.1429(3) 0.19328(8) 0.3803(2) 0.0537(11) 1.00 Uij N7 1.2162(5) -0.01146(12) 0.4228(4) 0.105(2) 1.00 Uij N1 0.7799(6) 0.13791(13) 0.6020(6) 0.146(3) 1.00 Uij N6 1.4104(5) -0.10378(12) 0.2524(5) 0.104(2) 1.00 Uij N5 1.5972(5) 0.00415(14) 0.1857(5) 0.114(2) 1.00 Uij N3 0.5770(5) 0.34169(15) 0.5440(5) 0.130(3) 1.00 Uij N2 0.4874(4) 0.23160(12) 0.6739(3) 0.0841(18) 1.00 Uij C1 0.7280(5) 0.17510(14) 0.5915(4) 0.089(2) 1.00 Uij C2 0.6671(4) 0.22226(12) 0.5854(4) 0.0675(17) 1.00 Uij C3 0.7067(4) 0.26165(12) 0.5425(3) 0.0635(16) 1.00 Uij C4 0.8115(4) 0.26546(11) 0.4979(3) 0.0617(15) 1.00 Uij C5 0.8575(5) 0.30859(12) 0.4707(4) 0.0771(18) 1.00 Uij C6 0.9603(5) 0.30297(12) 0.4311(4) 0.0804(19) 1.00 Uij C7 0.9969(4) 0.25509(10) 0.4260(3) 0.0568(14) 1.00 Uij C8 1.0976(4) 0.24026(10) 0.3827(3) 0.0566(14) 1.00 Uij C9 1.1642(4) 0.26944(11) 0.3320(3) 0.0660(16) 1.00 Uij C10 1.2486(4) 0.24118(11) 0.2990(3) 0.0651(16) 1.00 Uij C11 1.2361(3) 0.19346(10) 0.3290(3) 0.0564(14) 1.00 Uij C12 1.3054(3) 0.15202(11) 0.3093(3) 0.0584(14) 1.00 Uij C13 1.3945(5) 0.15375(13) 0.2531(4) 0.085(2) 1.00 Uij C14 1.4476(4) 0.10888(13) 0.2430(4) 0.082(2) 1.00 Uij C15 1.3975(4) 0.07168(11) 0.2880(3) 0.0621(15) 1.00 Uij C16 1.4233(3) 0.02143(11) 0.2772(3) 0.0611(15) 1.00 Uij C17 1.3673(4) -0.01789(12) 0.3077(3) 0.0635(15) 1.00 Uij C18 1.2808(4) -0.01404(11) 0.3701(4) 0.0710(17) 1.00 Uij C19 0.5662(4) 0.22678(13) 0.6330(4) 0.0714(18) 1.00 Uij C20 0.6344(5) 0.30664(13) 0.5438(4) 0.083(2) 1.00 Uij C21 1.1087(3) 0.15232(10) 0.4345(3) 0.0614(15) 1.00 Uij C22 1.2106(4) 0.14134(11) 0.5718(4) 0.0693(17) 1.00 Uij C23 1.1804(6) 0.10257(16) 0.6267(5) 0.104(3) 1.00 Uij C24 1.0479(7) 0.07501(15) 0.5436(7) 0.124(3) 1.00 Uij C25 0.9478(6) 0.08436(15) 0.4081(7) 0.112(3) 1.00 Uij C26 0.9774(4) 0.12435(13) 0.3494(4) 0.080(2) 1.00 Uij C27 1.5185(4) 0.01145(12) 0.2235(4) 0.0785(19) 1.00 Uij C28 1.3935(4) -0.06564(12) 0.2785(4) 0.0731(18) 1.00 Uij C29 0.8497(9) -0.0229(3) 0.0874(7) 0.0972(18) 0.75 Uiso C30 0.8699(8) 0.0184(3) 0.0683(7) 0.121(2) 1.00 Uiso C31 0.9786(6) 0.02340(19) 0.0107(5) 0.0935(13) 1.00 Uiso C32 1.0295(11) 0.0605(3) -0.0262(9) 0.157(3) 1.00 Uiso C33 1.1042(11) 0.0551(4) -0.0675(9) 0.121(3) 0.75 Uiso H5 0.817383 0.338526 0.480578 0.072902 1.00 Uiso H6 0.999181 0.330880 0.410407 0.076564 1.00 Uiso H9 1.146244 0.303647 0.325136 0.063405 1.00 Uiso H10 1.302183 0.255705 0.261617 0.063372 1.00 Uiso H13 1.413319 0.184116 0.225352 0.082286 1.00 Uiso H14 1.512075 0.106303 0.207265 0.079739 1.00 Uiso H25 0.856615 0.064336 0.351237 0.104932 1.00 Uiso H24 1.021844 0.047739 0.577652 0.117678 1.00 Uiso H23 1.250335 0.095058 0.722351 0.098498 1.00 Uiso H22 1.301897 0.161458 0.627758 0.066973 1.00 Uiso H26 0.912368 0.133473 0.254665 0.075646 1.00 Uiso 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 S1 0.0556(4) 0.0421(4) 0.0657(5) 0.0019(3) 0.0441(4) 0.0001(3) S2 0.0591(5) 0.0440(4) 0.0696(5) -.0003(3) 0.0487(4) 0.0001(3) N4 0.0491(12) 0.0401(12) 0.0533(12) -.0003(9) 0.0347(11) 0.0018(9) N7 0.105(3) 0.0616(19) 0.118(3) -.0095(17) 0.086(2) 0.0002(17) N1 0.162(4) 0.055(2) 0.180(4) 0.012(2) 0.141(4) 0.009(2) N6 0.087(2) 0.0584(19) 0.124(3) 0.0024(17) 0.066(2) -.0115(19) N5 0.094(2) 0.089(2) 0.129(3) 0.003(2) 0.088(2) -.014(2) N3 0.119(3) 0.077(2) 0.152(4) 0.022(2) 0.103(3) -.001(2) N2 0.0684(18) 0.0722(19) 0.087(2) -.0024(14) 0.0564(17) -.0118(15) C1 0.086(2) 0.059(2) 0.098(3) 0.0010(17) 0.074(2) 0.0010(18) C2 0.0576(18) 0.0535(17) 0.0693(19) -.0019(13) 0.0439(16) -.0080(14) C3 0.0515(16) 0.0562(17) 0.0613(17) 0.0034(13) 0.0369(15) -.0073(13) C4 0.0554(16) 0.0497(16) 0.0586(16) 0.0060(13) 0.0375(14) -.0014(13) C5 0.075(2) 0.0461(17) 0.083(2) 0.0058(15) 0.0543(19) -.0018(15) C6 0.084(2) 0.0429(15) 0.088(2) 0.0035(15) 0.064(2) 0.0021(15) C7 0.0528(16) 0.0438(14) 0.0529(15) -.0009(12) 0.0336(14) 0.0024(11) C8 0.0540(16) 0.0413(14) 0.0545(15) 0.0016(11) 0.0361(14) 0.0029(11) C9 0.0647(19) 0.0433(14) 0.0673(18) 0.0033(13) 0.0459(16) 0.0079(13) C10 0.0607(18) 0.0492(16) 0.0652(17) -.0007(13) 0.0455(16) 0.0075(13) C11 0.0513(15) 0.0464(15) 0.0533(15) -.0007(12) 0.0363(13) 0.0022(12) C12 0.0511(15) 0.0456(15) 0.0590(16) -.0014(12) 0.0378(14) 0.0010(12) C13 0.077(2) 0.0539(18) 0.101(3) -.0017(16) 0.072(2) 0.0049(17) C14 0.071(2) 0.0569(18) 0.096(2) -.0025(15) 0.068(2) -.0009(17) C15 0.0498(16) 0.0513(17) 0.0654(18) -.0023(12) 0.0404(15) -.0043(13) C16 0.0490(15) 0.0508(16) 0.0627(17) -.0003(12) 0.0371(14) -.0037(13) C17 0.0495(15) 0.0526(17) 0.0650(18) 0.0004(13) 0.0353(15) -.0036(13) C18 0.0618(19) 0.0464(16) 0.079(2) -.0062(14) 0.0464(18) -.0042(14) C19 0.0579(18) 0.0622(19) 0.071(2) -.0071(15) 0.0438(17) -.0096(15) C20 0.075(2) 0.057(2) 0.091(2) 0.0045(16) 0.060(2) -.0042(17) C21 0.0524(15) 0.0376(13) 0.0753(19) -.0017(11) 0.0483(15) 0.0002(12) C22 0.0629(18) 0.0519(17) 0.0711(19) 0.0036(14) 0.0479(17) 0.0091(14) C23 0.102(3) 0.068(2) 0.111(3) 0.013(2) 0.082(3) 0.030(2) C24 0.115(4) 0.061(2) 0.162(5) 0.002(2) 0.114(4) 0.018(3) C25 0.083(3) 0.057(2) 0.160(5) -.0252(19) 0.090(3) -.026(3) C26 0.0591(19) 0.0560(18) 0.097(3) -.0095(15) 0.051(2) -.0167(18) C27 0.066(2) 0.0541(18) 0.091(2) -.0002(15) 0.057(2) -.0044(16) C28 0.0574(18) 0.0526(19) 0.081(2) 0.0004(14) 0.0422(18) -.0053(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C4 1.731(4) . . ? S1 C7 1.720(4) . . ? S2 C12 1.724(4) . . ? S2 C15 1.727(4) . . ? N4 C8 1.386(5) . . ? N4 C11 1.380(5) . . ? N4 C21 1.437(5) . . ? N7 C18 1.130(7) . . ? N1 C1 1.133(7) . . ? N6 C28 1.140(7) . . ? N5 C27 1.138(7) . . ? N3 C20 1.133(7) . . ? N2 C19 1.151(6) . . ? C1 C2 1.431(7) . . ? C2 C3 1.355(7) . . ? C2 C19 1.424(6) . . ? C3 C4 1.431(6) . . ? C3 C20 1.452(6) . . ? C4 C5 1.386(7) . . ? C5 C6 1.371(7) . . ? C6 C7 1.388(6) . . ? C7 C8 1.437(6) . . ? C8 C9 1.387(6) . . ? C9 C10 1.369(6) . . ? C10 C11 1.393(6) . . ? C11 C12 1.433(6) . . ? C12 C13 1.390(6) . . ? C13 C14 1.387(7) . . ? C14 C15 1.380(6) . . ? C15 C16 1.435(6) . . ? C16 C17 1.368(6) . . ? C16 C27 1.449(6) . . ? C17 C18 1.432(6) . . ? C17 C28 1.429(7) . . ? C21 C22 1.382(7) . . ? C21 C26 1.374(6) . . ? C22 C23 1.375(7) . . ? C23 C24 1.371(11) . . ? C24 C25 1.354(11) . . ? C25 C26 1.425(9) . . ? C29 C30 1.206(14) . . ? C29 C32 2.03(2) . 2_755 ? C29 C33 1.09(2) . 2_755 ? C30 C31 1.594(12) . . ? C30 C33 2.05(2) . 2_755 ? C31 C31 1.43(2) . 2_755 ? C31 C32 1.33(2) . . ? C32 C33 1.12(2) . . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 S1 C7 91.8(2) . . . ? C12 S2 C15 92.0(2) . . . ? C8 N4 C11 108.8(3) . . . ? C8 N4 C21 124.5(3) . . . ? C11 N4 C21 126.4(3) . . . ? N1 C1 C2 177.2(7) . . . ? C1 C2 C3 122.9(4) . . . ? C1 C2 C19 116.6(5) . . . ? C3 C2 C19 120.4(4) . . . ? C2 C3 C4 129.3(4) . . . ? C2 C3 C20 115.4(4) . . . ? C4 C3 C20 115.2(4) . . . ? S1 C4 C3 125.1(4) . . . ? S1 C4 C5 110.4(3) . . . ? C3 C4 C5 124.5(4) . . . ? C4 C5 C6 113.7(4) . . . ? C5 C6 C7 113.4(4) . . . ? S1 C7 C6 110.8(3) . . . ? S1 C7 C8 125.8(3) . . . ? C6 C7 C8 123.4(4) . . . ? N4 C8 C7 125.9(4) . . . ? N4 C8 C9 106.9(4) . . . ? C7 C8 C9 127.1(4) . . . ? C8 C9 C10 108.9(4) . . . ? C9 C10 C11 108.1(4) . . . ? N4 C11 C10 107.3(4) . . . ? N4 C11 C12 126.1(4) . . . ? C10 C11 C12 126.6(4) . . . ? S2 C12 C11 125.4(3) . . . ? S2 C12 C13 110.5(3) . . . ? C11 C12 C13 124.1(4) . . . ? C12 C13 C14 113.5(4) . . . ? C13 C14 C15 113.1(4) . . . ? S2 C15 C14 111.0(3) . . . ? S2 C15 C16 124.4(3) . . . ? C14 C15 C16 124.4(4) . . . ? C15 C16 C17 128.7(4) . . . ? C15 C16 C27 115.1(4) . . . ? C17 C16 C27 116.2(4) . . . ? C16 C17 C18 122.8(4) . . . ? C16 C17 C28 120.9(4) . . . ? C18 C17 C28 116.3(4) . . . ? N7 C18 C17 178.0(6) . . . ? N2 C19 C2 177.9(5) . . . ? N3 C20 C3 179.5(7) . . . ? N4 C21 C22 119.0(4) . . . ? N4 C21 C26 119.9(4) . . . ? C22 C21 C26 121.1(4) . . . ? C21 C22 C23 120.3(5) . . . ? C22 C23 C24 119.2(6) . . . ? C23 C24 C25 121.7(5) . . . ? C24 C25 C26 119.8(6) . . . ? C21 C26 C25 117.8(6) . . . ? N5 C27 C16 177.7(7) . . . ? N6 C28 C17 178.2(6) . . . ? C30 C29 C32 102.8(9) . . 2_755 ? C30 C29 C33 126.7(15) . . 2_755 ? C29 C30 C31 113.1(10) . . . ? C30 C31 C31 110.3(9) . . 2_755 ? C30 C31 C32 134.1(9) . . . ? C31 C31 C32 115.5(11) 2_755 . . ? C29 C32 C31 98.2(9) 2_755 . . ? C31 C32 C33 121.(2) . . . ? C29 C33 C31 100.8(12) 2_755 . . ? C29 C33 C32 133.(2) 2_755 . . ? C30 C33 C32 104.8(13) 2_755 . . ? #==END