data_global _journal_coden_Cambridge 177 loop_ _publ_author_name 'Shinji Toyota' 'Taku Iida' 'Chinatsu Kunizane' 'Naoki Tanifuji' 'Yukihiro Yoshida' _publ_contact_author_name 'Prof Shinji Toyota' _publ_contact_author_address ; Department of Chemistry Okayama University of Science RIdaicho 1-1 Okayama 700-0005 JAPAN ; _publ_contact_author_email ' stoyo@chem.ous.ac.jp ' _publ_contact_author_fax ' +81-86-256-9457 ' _publ_contact_author_phone ' +81-86-256-9457 ' _publ_requested_journal 'Organic & Biomolecular Chemistry' _publ_section_title ; Rotational isomerism involving an acetylenic carbon IV: synthesis and structure of bis(1,1';3',1 ; #------------------------------------------------------------------------------ data_test _database_code_CSD 205343 _audit_creation_date 2003-05-08 _audit_creation_method 'by CrystalStructure v3.10' _audit_update_record ? #======================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H34 ' _chemical_formula_moiety 'C42 H34 ' _chemical_formula_weight 538.73 _chemical_melting_point 225-227 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 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 #------------------------------------------------------------------------------ _cell_length_a 10.5516(6) _cell_length_b 26.343(2) _cell_length_c 11.8322(9) _cell_angle_alpha 90 _cell_angle_beta 101.243(5) _cell_angle_gamma 90 _cell_volume 3225.7(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2305 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 25.0 _cell_measurement_temperature 213.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.109 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144.00 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.96 _exptl_absorpt_correction_T_max 1.05 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K€a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_measurement_method €w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 10208 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.8171 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.8161 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 13 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6120 _reflns_number_gt 4149 _reflns_threshold_expression F^2^>2.0€s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1520 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6097 _refine_ls_number_parameters 414 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0016Fo^2^ + 1.0000€s^2^(Fo) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.28 _refine_diff_density_min -0.21 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 455.4(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3920(1) 0.17564(7) 0.8823(2) 0.0542(6) Uani 1.00 1 d . . . C2 C 0.3993(1) 0.14651(7) 0.9819(2) 0.0527(5) Uani 1.00 1 d . . . C3 C 0.4561(2) 0.16568(8) 1.0894(2) 0.0643(6) Uani 1.00 1 d . . . C4 C 0.5072(2) 0.21443(9) 1.1027(3) 0.0748(8) Uani 1.00 1 d . . . C5 C 0.4979(2) 0.24357(9) 1.0053(3) 0.0844(9) Uani 1.00 1 d . . . C6 C 0.4425(2) 0.22500(8) 0.8960(2) 0.0723(7) Uani 1.00 1 d . . . C7 C 0.3396(2) 0.15558(7) 0.7650(2) 0.0533(6) Uani 1.00 1 d . . . C8 C 0.2185(1) 0.13039(6) 0.7363(1) 0.0450(5) Uani 1.00 1 d . . . C9 C 0.1740(2) 0.11255(7) 0.6227(2) 0.0550(6) Uani 1.00 1 d . . . C10 C 0.2498(3) 0.1210(1) 0.5397(2) 0.0823(9) Uani 1.00 1 d . . . C11 C 0.3671(3) 0.1457(1) 0.5680(3) 0.093(1) Uani 1.00 1 d . . . C12 C 0.4114(2) 0.16230(9) 0.6788(2) 0.0785(8) Uani 1.00 1 d . . . C13 C 0.0465(2) 0.08669(7) 0.5883(2) 0.0525(6) Uani 1.00 1 d . . . C14 C 0.0115(2) 0.04584(7) 0.6510(2) 0.0544(6) Uani 1.00 1 d . . . C15 C -0.1088(2) 0.02376(8) 0.6199(2) 0.0646(6) Uani 1.00 1 d . . . C16 C -0.1978(2) 0.04086(8) 0.5258(2) 0.0719(7) Uani 1.00 1 d . . . C17 C -0.1619(2) 0.08014(9) 0.4620(2) 0.0746(7) Uani 1.00 1 d . . . C18 C -0.0415(2) 0.10273(8) 0.4924(2) 0.0673(7) Uani 1.00 1 d . . . C19 C 0.5694(2) 0.2346(1) 1.2194(3) 0.114(1) Uani 1.00 1 d . . . C20 C -0.3315(3) 0.0183(1) 0.4959(3) 0.117(1) Uani 1.00 1 d . . . C21 C 0.1370(1) 0.12627(5) 0.8204(1) 0.0361(4) Uani 1.00 1 d . . . C22 C 0.1656(2) 0.02431(7) 1.0244(2) 0.0537(6) Uani 1.00 1 d . . . C23 C 0.2749(2) -0.00625(8) 1.0483(2) 0.0710(7) Uani 1.00 1 d . . . C24 C 0.3715(2) 0.00261(9) 1.1428(2) 0.0770(8) Uani 1.00 1 d . . . C25 C 0.3572(2) 0.04308(9) 1.2132(2) 0.0719(7) Uani 1.00 1 d . . . C26 C 0.2478(2) 0.07348(8) 1.1914(2) 0.0577(6) Uani 1.00 1 d . . . C27 C 0.1498(2) 0.06439(6) 1.0971(1) 0.0445(5) Uani 1.00 1 d . . . C28 C 0.0290(1) 0.09516(7) 1.0774(1) 0.0454(5) Uani 1.00 1 d . . . C29 C -0.0146(1) 0.12141(6) 0.9728(1) 0.0369(4) Uani 1.00 1 d . . . C30 C -0.1318(1) 0.14930(6) 0.9567(1) 0.0423(5) Uani 1.00 1 d . . . C31 C -0.1998(2) 0.15069(8) 1.0467(2) 0.0640(7) Uani 1.00 1 d . . . C32 C -0.1553(2) 0.1260(1) 1.1495(2) 0.0807(8) Uani 1.00 1 d . . . C33 C -0.0423(2) 0.09818(8) 1.1648(2) 0.0656(7) Uani 1.00 1 d . . . C34 C -0.1825(1) 0.17846(6) 0.8500(1) 0.0406(5) Uani 1.00 1 d . . . C35 C -0.1972(1) 0.15659(7) 0.7411(1) 0.0469(5) Uani 1.00 1 d . . . C36 C -0.2520(2) 0.18404(8) 0.6439(2) 0.0573(6) Uani 1.00 1 d . . . C37 C -0.2933(1) 0.23400(8) 0.6513(2) 0.0586(6) Uani 1.00 1 d . . . C38 C -0.2769(2) 0.25567(8) 0.7593(2) 0.0625(6) Uani 1.00 1 d . . . C39 C -0.2233(2) 0.22838(7) 0.8578(2) 0.0523(5) Uani 1.00 1 d . . . C40 C 0.4901(3) -0.0319(1) 1.1688(3) 0.138(1) Uani 1.00 1 d . . . C41 C -0.3562(2) 0.2632(1) 0.5452(2) 0.0934(9) Uani 1.00 1 d . . . C42 C 0.0654(1) 0.12331(5) 0.8873(1) 0.0342(4) Uani 1.00 1 d . . . H1 H 0.3649(1) 0.11307(7) 0.9759(2) 0.064(1) Uiso 1.00 1 c . . . H2 H 0.4605(2) 0.14509(8) 1.1559(2) 0.078(1) Uiso 1.00 1 c . . . H3 H 0.5300(2) 0.27735(9) 1.0122(3) 0.102(1) Uiso 1.00 1 c . . . H4 H 0.4390(2) 0.24593(8) 0.8300(2) 0.089(1) Uiso 1.00 1 c . . . H5 H 0.2200(3) 0.1093(1) 0.4632(2) 0.104(1) Uiso 1.00 1 c . . . H6 H 0.4174(3) 0.1512(1) 0.5107(3) 0.121(2) Uiso 1.00 1 c . . . H7 H 0.4928(2) 0.17887(9) 0.6973(2) 0.100(1) Uiso 1.00 1 c . . . H8 H 0.0714(2) 0.03336(7) 0.7156(2) 0.065(1) Uiso 1.00 1 c . . . H9 H -0.1300(2) -0.00417(8) 0.6634(2) 0.076(1) Uiso 1.00 1 c . . . H10 H -0.2201(2) 0.09184(9) 0.3955(2) 0.086(1) Uiso 1.00 1 c . . . H11 H -0.0175(2) 0.12942(8) 0.4468(2) 0.081(1) Uiso 1.00 1 c . . . H12 H 0.6402(2) 0.2134(1) 1.2513(3) 0.135(2) Uiso 1.00 1 c . . . H13 H 0.5993(2) 0.2682(1) 1.2129(3) 0.135(2) Uiso 1.00 1 c . . . H14 H 0.5077(2) 0.2343(1) 1.2682(3) 0.135(2) Uiso 1.00 1 c . . . H15 H -0.3937(3) 0.0441(1) 0.4992(3) 0.132(2) Uiso 1.00 1 c . . . H16 H -0.3446(3) 0.0047(1) 0.4201(3) 0.132(2) Uiso 1.00 1 c . . . H17 H -0.3403(3) -0.0079(1) 0.5489(3) 0.132(2) Uiso 1.00 1 c . . . H18 H 0.1005(2) 0.01782(7) 0.9584(2) 0.064(1) Uiso 1.00 1 c . . . H19 H 0.2840(2) -0.03366(8) 0.9984(2) 0.086(1) Uiso 1.00 1 c . . . H20 H 0.4228(2) 0.05003(9) 1.2786(2) 0.084(1) Uiso 1.00 1 c . . . H21 H 0.2396(2) 0.10118(8) 1.2409(2) 0.068(1) Uiso 1.00 1 c . . . H22 H -0.2790(2) 0.16884(8) 1.0358(2) 0.080(1) Uiso 1.00 1 c . . . H23 H -0.2027(2) 0.1284(1) 1.2098(2) 0.102(1) Uiso 1.00 1 c . . . H24 H -0.0121(2) 0.08112(8) 1.2356(2) 0.081(1) Uiso 1.00 1 c . . . H25 H -0.1695(1) 0.12264(7) 0.7339(1) 0.056(1) Uiso 1.00 1 c . . . H26 H -0.2616(2) 0.16861(8) 0.5702(2) 0.068(1) Uiso 1.00 1 c . . . H27 H -0.3031(2) 0.28986(8) 0.7661(2) 0.075(1) Uiso 1.00 1 c . . . H28 H -0.2140(2) 0.24377(7) 0.9315(2) 0.064(1) Uiso 1.00 1 c . . . H29 H 0.4932(3) -0.0474(1) 1.2417(3) 0.164(2) Uiso 1.00 1 c . . . H30 H 0.4838(3) -0.0574(1) 1.1112(3) 0.164(2) Uiso 1.00 1 c . . . H31 H 0.5664(3) -0.0126(1) 1.1703(3) 0.164(2) Uiso 1.00 1 c . . . H32 H -0.3080(2) 0.2931(1) 0.5379(2) 0.111(1) Uiso 1.00 1 c . . . H33 H -0.3586(2) 0.2424(1) 0.4792(2) 0.111(1) Uiso 1.00 1 c . . . H34 H -0.4417(2) 0.2722(1) 0.5514(2) 0.110(1) Uiso 1.00 1 c . . . 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 C1 0.0322(8) 0.046(1) 0.089(2) -0.0012(7) 0.0250(9) -0.005(1) C2 0.0380(8) 0.048(1) 0.075(1) -0.0042(7) 0.0186(8) -0.0108(9) C3 0.0411(9) 0.070(1) 0.083(2) -0.0019(8) 0.0142(9) -0.020(1) C4 0.037(1) 0.069(1) 0.118(2) -0.0002(9) 0.016(1) -0.037(1) C5 0.045(1) 0.051(1) 0.159(3) -0.0100(9) 0.024(1) -0.033(2) C6 0.048(1) 0.051(1) 0.123(2) -0.0039(8) 0.027(1) 0.001(1) C7 0.0461(9) 0.048(1) 0.073(1) 0.0003(7) 0.0307(9) 0.0050(9) C8 0.0466(9) 0.0423(9) 0.052(1) 0.0010(7) 0.0256(8) 0.0036(7) C9 0.068(1) 0.057(1) 0.047(1) -0.0001(9) 0.0284(9) 0.0024(8) C10 0.102(2) 0.096(2) 0.064(2) -0.008(1) 0.051(1) -0.000(1) C11 0.101(2) 0.111(2) 0.090(2) -0.012(2) 0.072(2) 0.006(2) C12 0.063(1) 0.082(2) 0.105(2) -0.009(1) 0.054(1) 0.009(1) C13 0.070(1) 0.056(1) 0.036(1) -0.0016(8) 0.0199(9) -0.0026(8) C14 0.068(1) 0.050(1) 0.043(1) 0.0006(8) 0.0078(9) 0.0019(8) C15 0.081(1) 0.049(1) 0.059(1) -0.0114(9) 0.003(1) 0.0052(9) C16 0.086(1) 0.062(1) 0.059(1) -0.010(1) -0.008(1) -0.002(1) C17 0.102(2) 0.072(1) 0.041(1) -0.004(1) -0.007(1) 0.002(1) C18 0.103(2) 0.064(1) 0.036(1) -0.008(1) 0.015(1) 0.0045(9) C19 0.054(1) 0.128(2) 0.154(3) -0.007(1) 0.007(1) -0.081(2) C20 0.106(2) 0.109(2) 0.114(2) -0.038(2) -0.036(2) 0.017(2) C21 0.0344(7) 0.0365(8) 0.0389(9) -0.0007(6) 0.0106(6) 0.0010(6) C22 0.057(1) 0.053(1) 0.051(1) 0.0057(8) 0.0109(9) -0.0014(8) C23 0.085(1) 0.060(1) 0.070(2) 0.026(1) 0.020(1) -0.000(1) C24 0.076(1) 0.081(2) 0.074(2) 0.039(1) 0.014(1) 0.015(1) C25 0.064(1) 0.089(2) 0.057(1) 0.023(1) -0.002(1) 0.011(1) C26 0.064(1) 0.062(1) 0.044(1) 0.0141(9) 0.0037(9) 0.0033(9) C27 0.0491(9) 0.0471(9) 0.039(1) 0.0081(7) 0.0129(7) 0.0090(7) C28 0.0474(9) 0.053(1) 0.038(1) 0.0086(7) 0.0146(7) 0.0055(7) C29 0.0360(7) 0.0421(9) 0.0346(9) 0.0025(6) 0.0118(6) 0.0019(6) C30 0.0377(8) 0.0485(9) 0.044(1) 0.0055(6) 0.0150(7) 0.0059(7) C31 0.057(1) 0.083(1) 0.061(1) 0.027(1) 0.032(1) 0.018(1) C32 0.086(2) 0.112(2) 0.058(1) 0.043(1) 0.048(1) 0.029(1) C33 0.076(1) 0.083(1) 0.045(1) 0.028(1) 0.028(1) 0.020(1) C34 0.0302(7) 0.0471(9) 0.047(1) 0.0028(6) 0.0128(7) 0.0097(7) C35 0.0371(8) 0.055(1) 0.049(1) 0.0054(7) 0.0091(7) 0.0068(8) C36 0.0413(9) 0.081(1) 0.049(1) 0.0027(8) 0.0064(8) 0.015(1) C37 0.0318(8) 0.074(1) 0.070(2) 0.0015(8) 0.0093(8) 0.035(1) C38 0.046(1) 0.050(1) 0.092(2) 0.0063(8) 0.015(1) 0.022(1) C39 0.0458(9) 0.050(1) 0.063(1) 0.0050(7) 0.0133(8) 0.0056(9) C40 0.128(3) 0.160(3) 0.122(3) 0.101(2) 0.013(2) 0.018(2) C41 0.056(1) 0.118(2) 0.101(2) 0.004(1) 0.003(1) 0.064(2) C42 0.0308(7) 0.0364(8) 0.0356(9) -0.0006(5) 0.0069(6) 0.0007(6) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ORTEPIII #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; 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 . 1.396(3) yes C1 . C6 . 1.402(3) yes C1 . C7 . 1.487(3) yes C2 . C3 . 1.391(3) yes C2 . H1 . 0.950(3) no C3 . C4 . 1.390(3) yes C3 . H2 . 0.950(3) no C4 . C5 . 1.372(3) yes C4 . C19 . 1.505(3) yes C5 . C6 . 1.400(3) yes C5 . H3 . 0.950(3) no C6 . H4 . 0.950(4) no C7 . C8 . 1.421(2) yes C7 . C12 . 1.395(3) yes C8 . C9 . 1.414(3) yes C8 . C21 . 1.440(2) yes C9 . C10 . 1.400(2) yes C9 . C13 . 1.492(3) yes C10 . C11 . 1.379(4) yes C10 . H5 . 0.950(4) no C11 . C12 . 1.376(3) yes C11 . H6 . 0.950(4) no C12 . H7 . 0.950(3) no C13 . C14 . 1.398(2) yes C13 . C18 . 1.385(3) yes C14 . C15 . 1.379(3) yes C14 . H8 . 0.950(3) no C15 . C16 . 1.384(3) yes C15 . H9 . 0.950(3) no C16 . C17 . 1.377(3) yes C16 . C20 . 1.508(3) yes C17 . C18 . 1.386(3) yes C17 . H10 . 0.950(4) no C18 . H11 . 0.950(3) no C19 . H12 . 0.950(4) no C19 . H13 . 0.950(4) no C19 . H14 . 0.950(3) no C20 . H15 . 0.950(4) no C20 . H16 . 0.950(5) no C20 . H17 . 0.950(4) no C21 . C42 . 1.199(2) yes C22 . C23 . 1.390(3) yes C22 . C27 . 1.392(2) yes C22 . H18 . 0.950(4) no C23 . C24 . 1.378(3) yes C23 . H19 . 0.950(3) no C24 . C25 . 1.379(3) yes C24 . C40 . 1.529(3) yes C25 . C26 . 1.387(3) yes C25 . H20 . 0.950(4) no C26 . C27 . 1.386(2) yes C26 . H21 . 0.950(3) no C27 . C28 . 1.490(2) yes C28 . C29 . 1.414(2) yes C28 . C33 . 1.395(2) yes C29 . C30 . 1.418(2) yes C29 . C42 . 1.4396(19) yes C30 . C31 . 1.395(2) yes C30 . C34 . 1.486(2) yes C31 . C32 . 1.379(3) yes C31 . H22 . 0.950(3) no C32 . C33 . 1.382(3) yes C32 . H23 . 0.950(3) no C33 . H24 . 0.950(3) no C34 . C35 . 1.392(2) yes C34 . C39 . 1.393(2) yes C35 . C36 . 1.385(2) yes C35 . H25 . 0.950(3) no C36 . C37 . 1.394(3) yes C36 . H26 . 0.950(3) no C37 . C38 . 1.380(3) yes C37 . C41 . 1.511(3) yes C38 . C39 . 1.392(3) yes C38 . H27 . 0.950(3) no C39 . H28 . 0.950(3) no C40 . H29 . 0.950(5) no C40 . H30 . 0.950(5) no C40 . H31 . 0.950(5) no C41 . H32 . 0.950(4) no C41 . H33 . 0.950(4) no C41 . H34 . 0.950(3) no C22 . H18 . 0.95001(7) no C5 . H3 . 0.94991(7) no C34 . C35 . 1.392(2) yes C35 . C36 . 1.385(2) yes C35 . H25 . 0.94992(7) no C10 . H5 . 0.94998(7) no C15 . C16 . 1.384(3) yes H15 . H16 . 1.55135(8) no C16 . C17 . 1.377(3) yes C26 . C27 . 1.386(2) yes C36 . C37 . 1.394(3) yes H16 . H17 . 1.55131(11) no C14 . C15 . 1.379(3) yes C20 . H17 . 0.94991(5) no C21 . C42 . 1.199(2) yes C24 . C40 . 1.529(3) yes C29 . C42 . 1.4396(19) yes C40 . H29 . 0.95000(6) no C41 . H32 . 0.95008(6) no C8 . C9 . 1.414(3) yes C19 . H12 . 0.94996(5) no C28 . C33 . 1.395(2) yes C29 . C30 . 1.418(2) yes C32 . C33 . 1.382(3) yes C37 . C41 . 1.511(3) yes C41 . H34 . 0.95001(5) no C21 . C42 . 1.199(2) yes H12 . H13 . 1.55121(12) no C19 . H14 . 0.95004(6) no C41 . H33 . 0.94989(6) no C41 . H34 . 0.95001(5) no 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 . C6 . 117.1(2) yes C2 . C1 . C7 . 122.79(16) yes C6 . C1 . C7 . 120.05(19) yes C1 . C2 . C3 . 121.01(18) yes C1 . C2 . H1 . 119.3(2) no C3 . C2 . H1 . 119.7(2) no C2 . C3 . C4 . 121.8(2) yes C2 . C3 . H2 . 119.6(2) no C4 . C3 . H2 . 118.6(2) no C3 . C4 . C5 . 117.3(2) yes C3 . C4 . C19 . 121.3(3) yes C5 . C4 . C19 . 121.4(2) yes C4 . C5 . C6 . 121.9(2) yes C4 . C5 . H3 . 119.1(3) no C6 . C5 . H3 . 119.0(3) no C1 . C6 . C5 . 120.8(2) yes C1 . C6 . H4 . 119.3(3) no C5 . C6 . H4 . 119.9(3) no C1 . C7 . C8 . 122.84(14) yes C1 . C7 . C12 . 118.74(17) yes C8 . C7 . C12 . 118.41(19) yes C7 . C8 . C9 . 119.90(15) yes C7 . C8 . C21 . 120.00(16) yes C9 . C8 . C21 . 119.95(14) yes C8 . C9 . C10 . 118.98(18) yes C8 . C9 . C13 . 121.70(14) yes C10 . C9 . C13 . 119.29(18) yes C9 . C10 . C11 . 120.9(2) yes C9 . C10 . H5 . 119.2(3) no C11 . C10 . H5 . 119.9(3) no C10 . C11 . C12 . 120.25(19) yes C10 . C11 . H6 . 119.9(3) no C12 . C11 . H6 . 119.8(3) no C7 . C12 . C11 . 121.6(2) yes C7 . C12 . H7 . 119.0(3) no C11 . C12 . H7 . 119.4(3) no C9 . C13 . C14 . 121.64(18) yes C9 . C13 . C18 . 120.60(17) yes C14 . C13 . C18 . 117.76(18) yes C13 . C14 . C15 . 120.52(18) yes C13 . C14 . H8 . 119.3(2) no C15 . C14 . H8 . 120.2(2) no C14 . C15 . C16 . 121.49(19) yes C14 . C15 . H9 . 118.9(2) no C16 . C15 . H9 . 119.6(2) no C15 . C16 . C17 . 118.0(2) yes C15 . C16 . C20 . 121.2(2) yes C17 . C16 . C20 . 120.8(2) yes C16 . C17 . C18 . 121.1(2) yes C16 . C17 . H10 . 119.7(3) no C18 . C17 . H10 . 119.2(3) no C13 . C18 . C17 . 121.03(19) yes C13 . C18 . H11 . 118.8(2) no C17 . C18 . H11 . 120.2(3) no C4 . C19 . H12 . 109.0(3) no C4 . C19 . H13 . 110.3(3) no H12 . C19 . H13 . 109.5(4) no C4 . C19 . H14 . 109.1(3) no H12 . C19 . H14 . 109.5(4) no H13 . C19 . H14 . 109.5(4) no C16 . C20 . H15 . 109.4(3) no C16 . C20 . H16 . 109.2(3) no H15 . C20 . H16 . 109.5(4) no C16 . C20 . H17 . 109.8(3) no H15 . C20 . H17 . 109.5(4) no H16 . C20 . H17 . 109.5(4) no C8 . C21 . C42 . 177.61(16) yes C23 . C22 . C27 . 120.53(19) yes C23 . C22 . H18 . 120.1(2) no C27 . C22 . H18 . 119.4(2) no C22 . C23 . C24 . 121.3(2) yes C22 . C23 . H19 . 119.6(3) no C24 . C23 . H19 . 119.0(3) no C23 . C24 . C25 . 118.03(18) yes C23 . C24 . C40 . 120.6(2) yes C25 . C24 . C40 . 121.4(2) yes C24 . C25 . C26 . 121.3(2) yes C24 . C25 . H20 . 119.5(3) no C26 . C25 . H20 . 119.2(3) no C25 . C26 . C27 . 120.87(19) yes C25 . C26 . H21 . 120.1(2) no C27 . C26 . H21 . 119.1(2) no C22 . C27 . C26 . 117.91(16) yes C22 . C27 . C28 . 121.14(16) yes C26 . C27 . C28 . 120.89(16) yes C27 . C28 . C29 . 121.75(13) yes C27 . C28 . C33 . 118.89(15) yes C29 . C28 . C33 . 119.37(15) yes C28 . C29 . C30 . 119.82(13) yes C28 . C29 . C42 . 119.74(13) yes C30 . C29 . C42 . 120.22(14) yes C29 . C30 . C31 . 118.40(15) yes C29 . C30 . C34 . 122.79(13) yes C31 . C30 . C34 . 118.77(14) yes C30 . C31 . C32 . 121.58(16) yes C30 . C31 . H22 . 118.7(2) no C32 . C31 . H22 . 119.7(2) no C31 . C32 . C33 . 120.14(17) yes C31 . C32 . H23 . 119.5(3) no C33 . C32 . H23 . 120.3(3) no C28 . C33 . C32 . 120.66(18) yes C28 . C33 . H24 . 119.5(2) no C32 . C33 . H24 . 119.9(2) no C30 . C34 . C35 . 121.97(15) yes C30 . C34 . C39 . 119.79(16) yes C35 . C34 . C39 . 118.15(16) yes C34 . C35 . C36 . 120.34(17) yes C34 . C35 . H25 . 119.4(2) no C36 . C35 . H25 . 120.2(2) no C35 . C36 . C37 . 121.73(19) yes C35 . C36 . H26 . 119.4(2) no C37 . C36 . H26 . 118.8(2) no C36 . C37 . C38 . 117.64(17) yes C36 . C37 . C41 . 121.4(2) yes C38 . C37 . C41 . 121.0(2) yes C37 . C38 . C39 . 121.28(18) yes C37 . C38 . H27 . 119.0(2) no C39 . C38 . H27 . 119.7(2) no C34 . C39 . C38 . 120.84(18) yes C34 . C39 . H28 . 119.1(2) no C38 . C39 . H28 . 120.1(2) no C24 . C40 . H29 . 108.6(4) no C24 . C40 . H30 . 109.7(4) no H29 . C40 . H30 . 109.5(4) no C24 . C40 . H31 . 110.1(4) no H29 . C40 . H31 . 109.5(4) no H30 . C40 . H31 . 109.5(4) no C37 . C41 . H32 . 109.9(3) no C37 . C41 . H33 . 109.0(3) no H32 . C41 . H33 . 109.5(3) no C37 . C41 . H34 . 109.5(3) no H32 . C41 . H34 . 109.5(3) no H33 . C41 . H34 . 109.5(3) no C21 . C42 . C29 . 176.46(15) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 . C1 . C2 . C3 . -1.0(3) yes C7 . C1 . C2 . C3 . 176.1(2) yes C2 . C1 . C6 . C5 . 0.3(3) yes C7 . C1 . C6 . C5 . -176.8(2) yes C2 . C1 . C7 . C8 . 50.4(3) yes C2 . C1 . C7 . C12 . -130.4(2) yes C6 . C1 . C7 . C8 . -132.6(2) yes C6 . C1 . C7 . C12 . 46.5(3) yes C1 . C2 . C3 . C4 . 0.4(3) yes C2 . C3 . C4 . C5 . 0.9(3) yes C2 . C3 . C4 . C19 . -179.5(2) yes C3 . C4 . C5 . C6 . -1.6(3) yes C19 . C4 . C5 . C6 . 178.8(2) yes C4 . C5 . C6 . C1 . 1.1(4) yes C1 . C7 . C8 . C9 . 179.6(2) yes C1 . C7 . C8 . C21 . 4.0(3) yes C12 . C7 . C8 . C9 . 0.4(3) yes C12 . C7 . C8 . C21 . -175.1(2) yes C1 . C7 . C12 . C11 . -178.5(2) yes C8 . C7 . C12 . C11 . 0.6(3) yes C7 . C8 . C9 . C10 . -1.2(3) yes C7 . C8 . C9 . C13 . -178.9(2) yes C21 . C8 . C9 . C10 . 174.3(2) yes C21 . C8 . C9 . C13 . -3.4(2) yes C8 . C9 . C10 . C11 . 1.0(3) yes C13 . C9 . C10 . C11 . 178.8(2) yes C8 . C9 . C13 . C14 . -51.5(3) yes C8 . C9 . C13 . C18 . 128.4(2) yes C10 . C9 . C13 . C14 . 130.8(2) yes C10 . C9 . C13 . C18 . -49.3(3) yes C9 . C10 . C11 . C12 . 0.1(4) yes C10 . C11 . C12 . C7 . -0.9(4) yes C9 . C13 . C14 . C15 . 177.7(2) yes C18 . C13 . C14 . C15 . -2.3(3) yes C9 . C13 . C18 . C17 . -177.7(2) yes C14 . C13 . C18 . C17 . 2.2(3) yes C13 . C14 . C15 . C16 . 0.5(3) yes C14 . C15 . C16 . C17 . 1.4(3) yes C14 . C15 . C16 . C20 . -176.8(2) yes C15 . C16 . C17 . C18 . -1.5(3) yes C20 . C16 . C17 . C18 . 176.8(2) yes C16 . C17 . C18 . C13 . -0.4(3) yes C27 . C22 . C23 . C24 . -1.1(3) yes C23 . C22 . C27 . C26 . 1.7(3) yes C23 . C22 . C27 . C28 . -175.6(2) yes C22 . C23 . C24 . C25 . -0.4(3) yes C22 . C23 . C24 . C40 . 179.1(2) yes C23 . C24 . C25 . C26 . 1.3(3) yes C40 . C24 . C25 . C26 . -178.2(3) yes C24 . C25 . C26 . C27 . -0.7(3) yes C25 . C26 . C27 . C22 . -0.8(3) yes C25 . C26 . C27 . C28 . 176.5(2) yes C22 . C27 . C28 . C29 . -58.2(3) yes C22 . C27 . C28 . C33 . 122.1(2) yes C26 . C27 . C28 . C29 . 124.6(2) yes C26 . C27 . C28 . C33 . -55.1(3) yes C27 . C28 . C29 . C30 . 178.6(1) yes C27 . C28 . C29 . C42 . -6.8(2) yes C33 . C28 . C29 . C30 . -1.7(3) yes C33 . C28 . C29 . C42 . 172.9(2) yes C27 . C28 . C33 . C32 . -179.5(2) yes C29 . C28 . C33 . C32 . 0.8(3) yes C28 . C29 . C30 . C31 . 1.2(2) yes C28 . C29 . C30 . C34 . 179.0(2) yes C42 . C29 . C30 . C31 . -173.4(2) yes C42 . C29 . C30 . C34 . 4.4(2) yes C29 . C30 . C31 . C32 . 0.3(3) yes C34 . C30 . C31 . C32 . -177.6(2) yes C29 . C30 . C34 . C35 . 51.9(2) yes C29 . C30 . C34 . C39 . -131.6(2) yes C31 . C30 . C34 . C35 . -130.3(2) yes C31 . C30 . C34 . C39 . 46.2(3) yes C30 . C31 . C32 . C33 . -1.3(3) yes C31 . C32 . C33 . C28 . 0.7(3) yes C30 . C34 . C35 . C36 . 176.1(2) yes C39 . C34 . C35 . C36 . -0.4(3) yes C30 . C34 . C39 . C38 . -176.9(2) yes C35 . C34 . C39 . C38 . -0.3(3) yes C34 . C35 . C36 . C37 . 0.4(3) yes C35 . C36 . C37 . C38 . 0.4(3) yes C35 . C36 . C37 . C41 . -178.4(2) yes C36 . C37 . C38 . C39 . -1.2(3) yes C41 . C37 . C38 . C39 . 177.6(2) yes C37 . C38 . C39 . C34 . 1.1(3) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag C1 . C2 . 1.396(3) yes C1 . C6 . 1.402(3) yes C1 . C7 . 1.487(3) yes C2 . C3 . 1.391(3) yes C2 . H1 . 0.950(3) no C3 . C4 . 1.390(3) yes C3 . H2 . 0.950(3) no C4 . C5 . 1.372(3) yes C4 . C19 . 1.505(3) yes C5 . C6 . 1.400(3) yes C5 . H3 . 0.950(3) no C6 . H4 . 0.950(4) no C7 . C8 . 1.421(2) yes C7 . C12 . 1.395(3) yes C8 . C9 . 1.414(3) yes C8 . C21 . 1.440(2) yes C9 . C10 . 1.400(2) yes C9 . C13 . 1.492(3) yes C10 . C11 . 1.379(4) yes C10 . H5 . 0.950(4) no C11 . C12 . 1.376(3) yes C11 . H6 . 0.950(4) no C12 . H7 . 0.950(3) no C13 . C14 . 1.398(2) yes C13 . C18 . 1.385(3) yes C14 . C15 . 1.379(3) yes C14 . H8 . 0.950(3) no C15 . C16 . 1.384(3) yes C15 . H9 . 0.950(3) no C16 . C17 . 1.377(3) yes C16 . C20 . 1.508(3) yes C17 . C18 . 1.386(3) yes C17 . H10 . 0.950(4) no C18 . H11 . 0.950(3) no C19 . H12 . 0.950(4) no C19 . H13 . 0.950(4) no C19 . H14 . 0.950(3) no C20 . H15 . 0.950(4) no C20 . H16 . 0.950(5) no C20 . H17 . 0.950(4) no C21 . C42 . 1.199(2) yes C22 . C23 . 1.390(3) yes C22 . C27 . 1.392(2) yes C22 . H18 . 0.950(4) no C23 . C24 . 1.378(3) yes C23 . H19 . 0.950(3) no C24 . C25 . 1.379(3) yes C24 . C40 . 1.529(3) yes C25 . C26 . 1.387(3) yes C25 . H20 . 0.950(4) no C26 . C27 . 1.386(2) yes C26 . H21 . 0.950(3) no C27 . C28 . 1.490(2) yes C28 . C29 . 1.414(2) yes C28 . C33 . 1.395(2) yes C29 . C30 . 1.418(2) yes C29 . C42 . 1.4396(19) yes C30 . C31 . 1.395(2) yes C30 . C34 . 1.486(2) yes C31 . C32 . 1.379(3) yes C31 . H22 . 0.950(3) no C32 . C33 . 1.382(3) yes C32 . H23 . 0.950(3) no C33 . H24 . 0.950(3) no C34 . C35 . 1.392(2) yes C34 . C39 . 1.393(2) yes C35 . C36 . 1.385(2) yes C35 . H25 . 0.950(3) no C36 . C37 . 1.394(3) yes C36 . H26 . 0.950(3) no C37 . C38 . 1.380(3) yes C37 . C41 . 1.511(3) yes C38 . C39 . 1.392(3) yes C38 . H27 . 0.950(3) no C39 . H28 . 0.950(3) no C40 . H29 . 0.950(5) no C40 . H30 . 0.950(5) no C40 . H31 . 0.950(5) no C41 . H32 . 0.950(4) no C41 . H33 . 0.950(4) no C41 . H34 . 0.950(3) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================