#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000675.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000675 loop_ _publ_author_name 'Roswitha Zeis' 'Celine Besnard' 'Theo Siegrist' 'Carl Schlockermann' 'Xiaoliu Chi' 'Christian Kloc' _publ_section_title ; Field Effect Studies on Rubrene and Impurities of Rubrene ; _journal_issue 2 _journal_name_full 'Chem. Mater.' _journal_page_first 244 _journal_page_last 248 _journal_volume 18 _journal_year 2006 _chemical_absolute_configuration . _chemical_compound_source ? _chemical_formula_moiety 'C42 H30' _chemical_formula_sum 'C42 H30' _chemical_formula_weight 534.70 _chemical_melting_point ? _chemical_name_systematic ? _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall ? _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 04-12-14 _audit_creation_method CRYSTALS_ver_12.39 _cell_angle_alpha 90 _cell_angle_beta 91.30(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.981(3) _cell_length_b 10.090(2) _cell_length_c 22.939(5) _cell_measurement_reflns_used 0 _cell_measurement_temperature 293 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 3003.7(10) _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_molecular_graphics 'CAMERON (Watkin et al 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al 2003)' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type Unknown _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3775 _diffrn_reflns_theta_full 22.197 _diffrn_reflns_theta_max 22.197 _diffrn_reflns_theta_min 1.776 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_type none _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.182 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 1128 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.38 _refine_diff_density_min -0.35 _refine_ls_extinction_coef 4478.684 _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 1.1574 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 380 _refine_ls_number_reflns 2392 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1146 _refine_ls_R_factor_gt 0.0684 _refine_ls_shift/su_max 0.000410 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.30 0.962 0.926 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0771 _refine_ls_wR_factor_gt 0.0642 _refine_ls_wR_factor_ref 0.0642 _reflns_limit_h_max 13 _reflns_limit_h_min -13 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 24 _reflns_limit_l_min 0 _reflns_number_gt 2392 _reflns_number_total 3775 _reflns_threshold_expression I>2.00u(I) loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens C1 C 0.3077(2) 0.2463(3) 0.92454(12) 0.0508 1.0000 Uani . . . . . . C2 C 0.3839(2) 0.2652(3) 0.88645(12) 0.0494 1.0000 Uani . . . . . . C3 C 0.4662(2) 0.2612(3) 0.93356(12) 0.0479 1.0000 Uani . . . . . . C4 C 0.3793(2) 0.2419(3) 0.97631(12) 0.0496 1.0000 Uani . . . . . . C5 C 0.5692(2) 0.2722(3) 0.93177(12) 0.0476 1.0000 Uani . . . . . . C6 C 0.3641(2) 0.2293(3) 1.03386(13) 0.0516 1.0000 Uani . . . . . . C7 C 0.3810(2) 0.2901(3) 0.82356(12) 0.0524 1.0000 Uani . . . . . . C8 C 0.3236(2) 0.2078(3) 0.78631(13) 0.0586 1.0000 Uani . . . . . . C9 C 0.3164(3) 0.2347(4) 0.72764(15) 0.0741 1.0000 Uani . . . . . . C10 C 0.3658(3) 0.3442(5) 0.70535(14) 0.0781 1.0000 Uani . . . . . . C11 C 0.4227(3) 0.4257(4) 0.74125(16) 0.0751 1.0000 Uani . . . . . . C12 C 0.4316(3) 0.3988(3) 0.80036(14) 0.0631 1.0000 Uani . . . . . . C13 C 0.1958(2) 0.2291(3) 0.91412(13) 0.0554 1.0000 Uani . . . . . . C14 C 0.1424(3) 0.1268(4) 0.94011(15) 0.0709 1.0000 Uani . . . . . . C15 C 0.0385(3) 0.1076(5) 0.92798(18) 0.0908 1.0000 Uani . . . . . . C16 C -0.0122(3) 0.1901(6) 0.8898(2) 0.0946 1.0000 Uani . . . . . . C17 C 0.0393(3) 0.2940(5) 0.86385(18) 0.0853 1.0000 Uani . . . . . . C18 C 0.1422(2) 0.3125(3) 0.87532(16) 0.0675 1.0000 Uani . . . . . . C19 C 0.2585(2) 0.2459(3) 1.05611(12) 0.0536 1.0000 Uani . . . . . . C20 C 0.2183(3) 0.1556(4) 1.09577(14) 0.0671 1.0000 Uani . . . . . . C21 C 0.1249(3) 0.1771(5) 1.12046(16) 0.0856 1.0000 Uani . . . . . . C22 C 0.0685(3) 0.2887(6) 1.10670(19) 0.0943 1.0000 Uani . . . . . . C23 C 0.1054(3) 0.3790(5) 1.06693(18) 0.0827 1.0000 Uani . . . . . . C24 C 0.2006(2) 0.3580(3) 1.04203(14) 0.0631 1.0000 Uani . . . . . . C25 C 0.4450(2) 0.2006(3) 1.07899(12) 0.0494 1.0000 Uani . . . . . . C26 C 0.5267(2) 0.1153(3) 1.06972(14) 0.0583 1.0000 Uani . . . . . . C27 C 0.5970(3) 0.0856(3) 1.11379(17) 0.0690 1.0000 Uani . . . . . . C28 C 0.5875(3) 0.1401(4) 1.16823(18) 0.0744 1.0000 Uani . . . . . . C29 C 0.5077(3) 0.2264(4) 1.17860(14) 0.0716 1.0000 Uani . . . . . . C30 C 0.4373(2) 0.2581(3) 1.13435(13) 0.0592 1.0000 Uani . . . . . . C31 C 0.6401(2) 0.2944(3) 0.98251(12) 0.0473 1.0000 Uani . . . . . . C32 C 0.7373(2) 0.2353(3) 0.98345(13) 0.0582 1.0000 Uani . . . . . . C33 C 0.8081(2) 0.2616(4) 1.02806(15) 0.0673 1.0000 Uani . . . . . . C34 C 0.7825(3) 0.3470(3) 1.07226(14) 0.0623 1.0000 Uani . . . . . . C35 C 0.6872(3) 0.4046(3) 1.07203(13) 0.0562 1.0000 Uani . . . . . . C36 C 0.6168(2) 0.3802(3) 1.02807(13) 0.0493 1.0000 Uani . . . . . . C37 C 0.6202(2) 0.2663(3) 0.87442(13) 0.0523 1.0000 Uani . . . . . . C38 C 0.6905(3) 0.3625(4) 0.85871(15) 0.0775 1.0000 Uani . . . . . . C39 C 0.7385(3) 0.3541(6) 0.8061(2) 0.1084 1.0000 Uani . . . . . . C40 C 0.7163(4) 0.2519(8) 0.7683(2) 0.1240 1.0000 Uani . . . . . . C41 C 0.6483(4) 0.1555(6) 0.78372(19) 0.1081 1.0000 Uani . . . . . . C42 C 0.6007(3) 0.1623(4) 0.83633(15) 0.0702 1.0000 Uani . . . . . . H81 H 0.2874 0.1288 0.8024 0.0700 1.0000 Uiso . . . . . . H91 H 0.2755 0.1750 0.7011 0.0885 1.0000 Uiso . . . . . . H101 H 0.3598 0.3641 0.6627 0.0936 1.0000 Uiso . . . . . . H111 H 0.4580 0.5050 0.7248 0.0902 1.0000 Uiso . . . . . . H121 H 0.4744 0.4575 0.8263 0.0755 1.0000 Uiso . . . . . . H141 H 0.1794 0.0661 0.9680 0.0849 1.0000 Uiso . . . . . . H151 H 0.0007 0.0337 0.9471 0.1089 1.0000 Uiso . . . . . . H161 H -0.0869 0.1753 0.8805 0.1133 1.0000 Uiso . . . . . . H171 H 0.0014 0.3555 0.8368 0.1019 1.0000 Uiso . . . . . . H181 H 0.1795 0.3863 0.8558 0.0808 1.0000 Uiso . . . . . . H201 H 0.2584 0.0740 1.1062 0.0803 1.0000 Uiso . . . . . . H211 H 0.0974 0.1112 1.1487 0.1028 1.0000 Uiso . . . . . . H221 H 0.0009 0.3046 1.1255 0.1132 1.0000 Uiso . . . . . . H231 H 0.0637 0.4590 1.0561 0.0992 1.0000 Uiso . . . . . . H241 H 0.2278 0.4240 1.0137 0.0756 1.0000 Uiso . . . . . . H261 H 0.5349 0.0746 1.0304 0.0697 1.0000 Uiso . . . . . . H271 H 0.6553 0.0239 1.1060 0.0825 1.0000 Uiso . . . . . . H281 H 0.6383 0.1174 1.2001 0.0886 1.0000 Uiso . . . . . . H291 H 0.5004 0.2662 1.2182 0.0856 1.0000 Uiso . . . . . . H301 H 0.3806 0.3225 1.1420 0.0708 1.0000 Uiso . . . . . . H321 H 0.7561 0.1730 0.9515 0.0697 1.0000 Uiso . . . . . . H331 H 0.8775 0.2188 1.0282 0.0805 1.0000 Uiso . . . . . . H341 H 0.8335 0.3668 1.1044 0.0744 1.0000 Uiso . . . . . . H351 H 0.6687 0.4655 1.1045 0.0671 1.0000 Uiso . . . . . . H361 H 0.5479 0.4244 1.0286 0.0591 1.0000 Uiso . . . . . . H381 H 0.7062 0.4380 0.8857 0.0930 1.0000 Uiso . . . . . . H391 H 0.7900 0.4230 0.7953 0.1302 1.0000 Uiso . . . . . . H401 H 0.7498 0.2481 0.7295 0.1492 1.0000 Uiso . . . . . . H411 H 0.6332 0.0799 0.7566 0.1300 1.0000 Uiso . . . . . . H421 H 0.5513 0.0911 0.8474 0.0842 1.0000 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0522(17) 0.0456(18) 0.0547(18) -0.0024(14) 0.0015(14) 0.0005(14) C2 0.0635(18) 0.0365(16) 0.0482(16) -0.0028(13) -0.0009(14) -0.0028(14) C3 0.0515(17) 0.0407(17) 0.0515(16) -0.0046(13) -0.0002(13) 0.0001(14) C4 0.0542(17) 0.0394(16) 0.0549(19) -0.0016(14) -0.0023(14) -0.0011(14) C5 0.0531(19) 0.0390(17) 0.0506(16) 0.0008(13) 0.0007(14) 0.0048(14) C6 0.0591(18) 0.0448(18) 0.0510(18) -0.0029(14) -0.0004(14) -0.0070(15) C7 0.0576(17) 0.0528(19) 0.0464(16) -0.0044(15) -0.0054(14) 0.0063(15) C8 0.0652(19) 0.057(2) 0.0530(19) -0.0027(15) -0.0056(16) 0.0022(16) C9 0.076(2) 0.085(3) 0.060(2) -0.012(2) -0.0125(18) 0.008(2) C10 0.089(3) 0.094(3) 0.051(2) 0.003(2) -0.004(2) 0.020(2) C11 0.081(2) 0.078(3) 0.066(2) 0.011(2) 0.0079(19) 0.006(2) C12 0.069(2) 0.059(2) 0.061(2) 0.0010(16) -0.0022(16) 0.0004(17) C13 0.0472(17) 0.065(2) 0.0535(18) -0.0086(16) -0.0020(14) -0.0009(16) C14 0.066(2) 0.076(2) 0.070(2) -0.0033(19) -0.0024(18) -0.0156(19) C15 0.073(2) 0.121(4) 0.079(3) -0.007(2) 0.003(2) -0.041(3) C16 0.054(2) 0.130(4) 0.100(3) -0.029(3) -0.005(2) -0.009(3) C17 0.072(3) 0.090(3) 0.093(3) -0.015(2) -0.018(2) 0.010(2) C18 0.0516(19) 0.069(2) 0.081(2) -0.0087(19) -0.0072(17) 0.0015(17) C19 0.0522(17) 0.0580(19) 0.0504(17) -0.0011(15) -0.0014(14) -0.0117(16) C20 0.062(2) 0.080(2) 0.060(2) 0.0057(18) 0.0014(17) -0.0144(18) C21 0.063(2) 0.127(4) 0.068(2) 0.006(2) 0.0095(19) -0.027(3) C22 0.050(2) 0.155(5) 0.079(3) -0.013(3) 0.0074(19) -0.012(3) C23 0.067(2) 0.099(3) 0.082(3) -0.009(2) -0.001(2) 0.013(2) C24 0.0540(19) 0.071(2) 0.064(2) -0.0007(18) 0.0014(16) -0.0001(17) C25 0.0541(17) 0.0435(17) 0.0504(18) 0.0050(13) -0.0036(14) -0.0051(14) C26 0.068(2) 0.0415(18) 0.065(2) 0.0031(14) -0.0078(17) -0.0054(16) C27 0.066(2) 0.0461(19) 0.094(3) 0.0109(19) -0.012(2) -0.0022(17) C28 0.078(2) 0.058(2) 0.086(3) 0.015(2) -0.032(2) -0.009(2) C29 0.083(2) 0.073(2) 0.058(2) -0.0010(18) -0.0165(18) -0.014(2) C30 0.0645(19) 0.059(2) 0.0539(18) -0.0003(16) -0.0050(15) -0.0022(17) C31 0.0482(16) 0.0450(17) 0.0483(17) 0.0023(13) -0.0056(13) -0.0023(14) C32 0.0569(19) 0.057(2) 0.0601(18) -0.0053(16) -0.0051(15) 0.0041(16) C33 0.058(2) 0.077(2) 0.067(2) 0.0052(19) -0.0102(17) 0.0099(18) C34 0.066(2) 0.063(2) 0.0569(19) 0.0022(17) -0.0147(16) -0.0047(18) C35 0.074(2) 0.0398(18) 0.0539(18) -0.0017(14) -0.0057(16) -0.0025(16) C36 0.0506(17) 0.0439(17) 0.0533(18) 0.0068(14) 0.0007(14) -0.0014(14) C37 0.0498(16) 0.0520(19) 0.0550(17) 0.0053(15) -0.0008(14) -0.0003(15) C38 0.069(2) 0.093(3) 0.071(2) 0.016(2) 0.0039(19) -0.013(2) C39 0.084(3) 0.153(5) 0.089(3) 0.047(3) 0.016(3) -0.011(3) C40 0.104(4) 0.205(7) 0.064(3) 0.023(4) 0.027(3) 0.035(4) C41 0.114(3) 0.145(4) 0.066(3) -0.025(3) 0.018(3) 0.016(3) C42 0.075(2) 0.073(2) 0.063(2) -0.0082(19) 0.0030(17) 0.0043(19) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . C4 . 93.8(2) yes C2 . C1 . C13 . 130.2(3) yes C4 . C1 . C13 . 135.9(3) yes C1 . C2 . C3 . 92.9(2) yes C1 . C2 . C7 . 131.3(3) yes C3 . C2 . C7 . 135.6(3) yes C2 . C3 . C4 . 86.7(2) yes C2 . C3 . C5 . 131.9(3) yes C4 . C3 . C5 . 141.4(3) yes C3 . C4 . C1 . 86.6(2) yes C3 . C4 . C6 . 140.5(3) yes C1 . C4 . C6 . 132.9(3) yes C3 . C5 . C31 . 126.0(3) yes C3 . C5 . C37 . 119.1(3) yes C31 . C5 . C37 . 114.8(2) yes C4 . C6 . C19 . 119.0(3) yes C4 . C6 . C25 . 125.8(3) yes C19 . C6 . C25 . 115.2(3) yes C2 . C7 . C8 . 120.2(3) yes C2 . C7 . C12 . 120.7(3) yes C8 . C7 . C12 . 119.1(3) yes C7 . C8 . C9 . 120.4(3) yes C7 . C8 . H81 . 119.802 no C9 . C8 . H81 . 119.810 no C8 . C9 . C10 . 119.9(3) yes C8 . C9 . H91 . 120.049 no C10 . C9 . H91 . 120.042 no C9 . C10 . C11 . 120.5(3) yes C9 . C10 . H101 . 119.762 no C11 . C10 . H101 . 119.781 no C10 . C11 . C12 . 120.2(4) yes C10 . C11 . H111 . 119.916 no C12 . C11 . H111 . 119.895 no C7 . C12 . C11 . 120.0(3) yes C7 . C12 . H121 . 120.004 no C11 . C12 . H121 . 120.005 no C1 . C13 . C14 . 121.1(3) yes C1 . C13 . C18 . 120.3(3) yes C14 . C13 . C18 . 118.5(3) yes C13 . C14 . C15 . 120.8(4) yes C13 . C14 . H141 . 119.624 no C15 . C14 . H141 . 119.599 no C14 . C15 . C16 . 119.8(4) yes C14 . C15 . H151 . 120.117 no C16 . C15 . H151 . 120.121 no C15 . C16 . C17 . 120.4(3) yes C15 . C16 . H161 . 119.790 no C17 . C16 . H161 . 119.772 no C16 . C17 . C18 . 119.9(4) yes C16 . C17 . H171 . 120.065 no C18 . C17 . H171 . 119.991 no C13 . C18 . C17 . 120.6(4) yes C13 . C18 . H181 . 119.676 no C17 . C18 . H181 . 119.717 no C6 . C19 . C20 . 120.8(3) yes C6 . C19 . C24 . 120.7(3) yes C20 . C19 . C24 . 118.3(3) yes C19 . C20 . C21 . 120.9(4) yes C19 . C20 . H201 . 119.540 no C21 . C20 . H201 . 119.532 no C20 . C21 . C22 . 120.5(4) yes C20 . C21 . H211 . 119.764 no C22 . C21 . H211 . 119.785 no C21 . C22 . C23 . 120.0(3) yes C21 . C22 . H221 . 119.967 no C23 . C22 . H221 . 119.987 no C22 . C23 . C24 . 119.7(4) yes C22 . C23 . H231 . 120.153 no C24 . C23 . H231 . 120.164 no C19 . C24 . C23 . 120.6(3) yes C19 . C24 . H241 . 119.704 no C23 . C24 . H241 . 119.680 no C6 . C25 . C26 . 123.0(3) yes C6 . C25 . C30 . 119.1(3) yes C26 . C25 . C30 . 117.8(3) yes C25 . C26 . C27 . 121.2(3) yes C25 . C26 . H261 . 119.407 no C27 . C26 . H261 . 119.368 no C26 . C27 . C28 . 120.6(3) yes C26 . C27 . H271 . 119.731 no C28 . C27 . H271 . 119.716 no C27 . C28 . C29 . 119.5(3) yes C27 . C28 . H281 . 120.218 no C29 . C28 . H281 . 120.241 no C28 . C29 . C30 . 120.3(3) yes C28 . C29 . H291 . 119.843 no C30 . C29 . H291 . 119.825 no C25 . C30 . C29 . 120.5(3) yes C25 . C30 . H301 . 119.745 no C29 . C30 . H301 . 119.738 no C5 . C31 . C32 . 119.5(3) yes C5 . C31 . C36 . 122.7(3) yes C32 . C31 . C36 . 117.7(3) yes C31 . C32 . C33 . 120.9(3) yes C31 . C32 . H321 . 119.548 no C33 . C32 . H321 . 119.557 no C32 . C33 . C34 . 119.8(3) yes C32 . C33 . H331 . 120.106 no C34 . C33 . H331 . 120.071 no C33 . C34 . C35 . 119.8(3) yes C33 . C34 . H341 . 120.117 no C35 . C34 . H341 . 120.106 no C34 . C35 . C36 . 121.1(3) yes C34 . C35 . H351 . 119.461 no C36 . C35 . H351 . 119.472 no C31 . C36 . C35 . 120.7(3) yes C31 . C36 . H361 . 119.634 no C35 . C36 . H361 . 119.633 no C5 . C37 . C38 . 120.7(3) yes C5 . C37 . C42 . 120.7(3) yes C38 . C37 . C42 . 118.6(3) yes C37 . C38 . C39 . 120.0(4) yes C37 . C38 . H381 . 119.994 no C39 . C38 . H381 . 119.975 no C38 . C39 . C40 . 120.6(5) yes C38 . C39 . H391 . 119.730 no C40 . C39 . H391 . 119.696 no C39 . C40 . C41 . 119.8(4) yes C39 . C40 . H401 . 120.093 no C41 . C40 . H401 . 120.069 no C40 . C41 . C42 . 120.0(5) yes C40 . C41 . H411 . 120.015 no C42 . C41 . H411 . 119.982 no C37 . C42 . C41 . 121.0(4) yes C37 . C42 . H421 . 119.524 no C41 . C42 . H421 . 119.523 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.348(4) yes C1 . C4 . 1.492(4) yes C1 . C13 . 1.478(4) yes C2 . C3 . 1.503(4) yes C2 . C7 . 1.464(4) yes C3 . C4 . 1.524(4) yes C3 . C5 . 1.343(4) yes C4 . C6 . 1.345(4) yes C5 . C31 . 1.484(4) yes C5 . C37 . 1.487(4) yes C6 . C19 . 1.483(4) yes C6 . C25 . 1.486(4) yes C7 . C8 . 1.395(4) yes C7 . C12 . 1.390(4) yes C8 . C9 . 1.374(5) yes C8 . H81 . 1.000 no C9 . C10 . 1.382(6) yes C9 . H91 . 1.000 no C10 . C11 . 1.369(5) yes C10 . H101 . 1.000 no C11 . C12 . 1.385(5) yes C11 . H111 . 1.000 no C12 . H121 . 1.000 no C13 . C14 . 1.386(5) yes C13 . C18 . 1.398(5) yes C14 . C15 . 1.385(5) yes C14 . H141 . 1.000 no C15 . C16 . 1.366(6) yes C15 . H151 . 1.000 no C16 . C17 . 1.385(6) yes C16 . H161 . 1.000 no C17 . C18 . 1.369(5) yes C17 . H171 . 1.000 no C18 . H181 . 1.000 no C19 . C20 . 1.397(4) yes C19 . C24 . 1.391(4) yes C20 . C21 . 1.367(5) yes C20 . H201 . 1.000 no C21 . C22 . 1.376(6) yes C21 . H211 . 1.000 no C22 . C23 . 1.382(6) yes C22 . H221 . 1.000 no C23 . C24 . 1.390(5) yes C23 . H231 . 1.000 no C24 . H241 . 1.000 no C25 . C26 . 1.387(4) yes C25 . C30 . 1.402(4) yes C26 . C27 . 1.379(5) yes C26 . H261 . 1.000 no C27 . C28 . 1.373(5) yes C27 . H271 . 1.000 no C28 . C29 . 1.379(5) yes C28 . H281 . 1.000 no C29 . C30 . 1.388(5) yes C29 . H291 . 1.000 no C30 . H301 . 1.000 no C31 . C32 . 1.395(4) yes C31 . C36 . 1.396(4) yes C32 . C33 . 1.386(4) yes C32 . H321 . 1.000 no C33 . C34 . 1.376(5) yes C33 . H331 . 1.000 no C34 . C35 . 1.366(5) yes C34 . H341 . 1.000 no C35 . C36 . 1.368(4) yes C35 . H351 . 1.000 no C36 . H361 . 1.000 no C37 . C38 . 1.385(5) yes C37 . C42 . 1.385(5) yes C38 . C39 . 1.372(6) yes C38 . H381 . 1.000 no C39 . C40 . 1.375(8) yes C39 . H391 . 1.000 no C40 . C41 . 1.365(8) yes C40 . H401 . 1.000 no C41 . C42 . 1.370(6) yes C41 . H411 . 1.000 no C42 . H421 . 1.000 no