#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:22:29 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258861 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705319.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_7705319 loop_ _publ_author_name 'Leszczy\'nska, Kinga I' 'Deglmann, Peter' 'Pr\"asang, Carsten' 'Huch, Volker' 'Zimmer, Michael' 'Schweinfurth, David' 'Scheschkewitz, David' _publ_section_title ; Pentamethylcyclopentadienyl-substituted hypersilylsilylene: reversible and irreversible activation of C[double bond, length as m-dash]C double bonds and dihydrogen. ; _journal_issue 38 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13218 _journal_page_last 13225 _journal_paper_doi 10.1039/d0dt02943b _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C21 H46 Si5' _chemical_formula_sum 'C21 H46 Si5' _chemical_formula_weight 439.03 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2020-05-07 deposited with the CCDC. 2020-08-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.274(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.5450(4) _cell_length_b 14.1726(6) _cell_length_c 10.4229(4) _cell_measurement_reflns_used 9956 _cell_measurement_temperature 142(2) _cell_measurement_theta_max 34.14 _cell_measurement_theta_min 2.47 _cell_volume 1372.31(10) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 142(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0205 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 22047 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 34.279 _diffrn_reflns_theta_min 2.008 _exptl_absorpt_coefficient_mu 0.265 _exptl_absorpt_correction_T_max 0.7467 _exptl_absorpt_correction_T_min 0.7229 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.062 _exptl_crystal_description block _exptl_crystal_F_000 484 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.449 _exptl_crystal_size_mid 0.341 _exptl_crystal_size_min 0.210 _refine_diff_density_max 0.453 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 221 _refine_ls_number_reflns 5843 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0269 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.1850P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0744 _refine_ls_wR_factor_ref 0.0790 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4978 _reflns_number_total 5843 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02943b2.cif _cod_data_source_block sh4047 _cod_depositor_comments 'Adding full bibliography for 7705318--7705321.cif.' _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 7705319 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.890 _shelx_estimated_absorpt_t_max 0.946 _shelxl_version_number 2014/6 _shelx_res_file ; TITL sh4047 in P2(1)/m CELL 0.71073 9.54500 14.17260 10.42290 90.0000 103.2737 90.0000 ZERR 2.00 0.00040 0.00060 0.00040 0.0000 0.0020 0.0000 LATT 1 SYMM -X, 0.5+Y, -Z SFAC C H Si UNIT 42 92 10 ACTA LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 4 BOND $H FMAP 2 PLAN -5 SIZE 0.21 0.341 0.449 TEMP -130.500 WGHT 0.040700 0.185000 FVAR 0.79183 SI1 3 0.888087 0.250000 0.437425 10.50000 0.01170 0.02492 = 0.01631 0.00000 0.00180 0.00000 SI2 3 0.749802 0.250000 0.219693 10.50000 0.01287 0.01512 = 0.01570 0.00000 0.00242 0.00000 SI3 3 0.498008 0.250000 0.193200 10.50000 0.01294 0.02746 = 0.01928 0.00000 0.00101 0.00000 SI4 3 0.817774 0.112739 0.121917 11.00000 0.02181 0.01756 = 0.02206 -0.00310 0.00443 0.00155 C1 1 1.069533 0.195766 0.459911 11.00000 0.02120 0.09988 = 0.02689 -0.00195 0.00285 0.02493 C2 1 0.819170 0.250000 0.595754 10.50000 0.01535 0.01974 = 0.01582 0.00000 0.00182 0.00000 C3 1 0.722325 0.166697 0.601094 11.00000 0.02189 0.02207 = 0.01876 0.00152 0.00357 -0.00327 C4 1 0.591668 0.198297 0.611194 11.00000 0.01860 0.03585 = 0.01835 0.00068 0.00298 -0.00539 C5 1 0.947210 0.250000 0.717281 10.50000 0.02119 0.03522 = 0.01855 0.00000 -0.00230 0.00000 C6 1 0.773792 0.067059 0.603789 11.00000 0.04322 0.02113 = 0.04005 0.00322 0.01354 -0.00202 C7 1 0.463463 0.141057 0.624552 11.00000 0.02587 0.06033 = 0.03350 0.00018 0.00870 -0.01707 C8 1 0.441598 0.141377 0.269604 11.00000 0.02473 0.04032 = 0.03503 0.00303 0.00352 -0.01298 C9 1 0.400565 0.250000 0.014836 10.50000 0.02341 0.06036 = 0.02443 0.00000 -0.00426 0.00000 C10 1 0.693339 0.090183 -0.041849 11.00000 0.03787 0.04376 = 0.03289 -0.01790 -0.00133 0.00287 C11 1 1.005016 0.121828 0.094305 11.00000 0.02843 0.03610 = 0.03777 -0.00599 0.01389 0.00604 C12 1 0.809732 0.008184 0.229466 11.00000 0.04744 0.02083 = 0.05145 0.00740 0.01819 0.00602 H1 2 1.096299 0.167089 0.386362 11.00000 0.06382 H2 2 1.111328 0.168985 0.540265 11.00000 0.05134 H3 2 0.911574 0.250000 0.798518 10.50000 0.02841 H4 2 1.007867 0.194329 0.719650 11.00000 0.03399 H5 2 0.383085 0.153243 0.554261 11.00000 0.04862 H6 2 0.484744 0.075271 0.620564 11.00000 0.06170 H7 2 0.440105 0.152692 0.707974 11.00000 0.05439 H8 2 0.811764 0.054493 0.538348 11.00000 0.07616 H9 2 0.700012 0.021162 0.606058 11.00000 0.08171 H10 2 0.842678 0.054717 0.680593 11.00000 0.07533 H11 2 0.459854 0.087019 0.217691 11.00000 0.06228 H12 2 0.494514 0.134543 0.358367 11.00000 0.04753 H13 2 0.346857 0.144667 0.269458 11.00000 0.07042 H14 2 0.420921 0.200990 -0.028438 11.00000 0.08186 H15 2 0.304029 0.250000 0.011758 10.50000 0.05504 H16 2 0.601219 0.077564 -0.030703 11.00000 0.05611 H17 2 0.727791 0.035324 -0.082584 11.00000 0.07354 H18 2 0.684589 0.141449 -0.098951 11.00000 0.05708 H19 2 1.070069 0.144054 0.163926 11.00000 0.05964 H20 2 1.006501 0.156513 0.021776 11.00000 0.07266 H21 2 1.034581 0.065940 0.075645 11.00000 0.09375 H22 2 0.830234 -0.044895 0.184454 11.00000 0.06257 H23 2 0.877541 0.015424 0.311659 11.00000 0.05341 H24 2 0.720086 0.000029 0.243338 11.00000 0.06348 HKLF 4 REM sh4047 in P2(1)/m REM R1 = 0.0269 for 4978 Fo > 4sig(Fo) and 0.0349 for all 5843 data REM 221 parameters refined using 0 restraints END WGHT 0.0407 0.1850 REM Highest difference peak 0.453, deepest hole -0.253, 1-sigma level 0.044 Q1 1 0.6549 0.1796 0.6030 11.00000 0.05 0.45 Q2 1 0.5863 0.2500 0.5965 10.50000 0.05 0.43 Q3 1 0.7766 0.2082 0.5956 11.00000 0.05 0.38 Q4 1 0.7530 0.1005 0.0327 11.00000 0.05 0.33 Q5 1 0.9231 0.1192 0.1050 11.00000 0.05 0.33 ; _shelx_res_checksum 97339 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.88809(3) 0.2500 0.43743(3) 0.01787(6) Uani 1 2 d S T P . . Si2 Si 0.74980(3) 0.2500 0.21969(3) 0.01470(6) Uani 1 2 d S T P . . Si3 Si 0.49801(3) 0.2500 0.19320(3) 0.02033(6) Uani 1 2 d S T P . . Si4 Si 0.81777(2) 0.11274(2) 0.12192(2) 0.02058(5) Uani 1 1 d . . . . . C1 C 1.06953(10) 0.19577(11) 0.45991(10) 0.0498(3) Uani 1 1 d . . . . . C2 C 0.81917(10) 0.2500 0.59575(9) 0.01725(16) Uani 1 2 d S T P . . C3 C 0.72233(8) 0.16670(5) 0.60109(7) 0.02108(13) Uani 1 1 d . . . . . C4 C 0.59167(8) 0.19830(6) 0.61119(7) 0.02447(15) Uani 1 1 d . . . . . C5 C 0.94721(12) 0.2500 0.71728(11) 0.0261(2) Uani 1 2 d S T P . . C6 C 0.77379(12) 0.06706(7) 0.60379(11) 0.03415(19) Uani 1 1 d . . . . . C7 C 0.46346(11) 0.14106(10) 0.62455(10) 0.0396(2) Uani 1 1 d . . . . . C8 C 0.44160(10) 0.14138(8) 0.26960(10) 0.03390(19) Uani 1 1 d . . . . . C9 C 0.40057(15) 0.2500 0.01484(13) 0.0376(3) Uani 1 2 d S T P . . C10 C 0.69334(12) 0.09018(9) -0.04185(10) 0.0397(2) Uani 1 1 d . . . . . C11 C 1.00502(10) 0.12183(8) 0.09431(11) 0.03308(19) Uani 1 1 d . . . . . C12 C 0.80973(13) 0.00818(7) 0.22947(12) 0.0388(2) Uani 1 1 d . . . . . H1 H 1.0963(16) 0.1671(11) 0.3864(16) 0.064(4) Uiso 1 1 d . . . . . H2 H 1.1113(15) 0.1690(10) 0.5403(14) 0.051(4) Uiso 1 1 d . . . . . H3 H 0.9116(17) 0.2500 0.7985(16) 0.028(4) Uiso 1 2 d S . P . . H4 H 1.0079(13) 0.1943(8) 0.7196(11) 0.034(3) Uiso 1 1 d . . . . . H5 H 0.3831(15) 0.1532(10) 0.5543(14) 0.049(4) Uiso 1 1 d . . . . . H6 H 0.4847(17) 0.0753(12) 0.6206(15) 0.062(4) Uiso 1 1 d . . . . . H7 H 0.4401(15) 0.1527(10) 0.7080(15) 0.054(4) Uiso 1 1 d . . . . . H8 H 0.8118(19) 0.0545(12) 0.5383(16) 0.076(5) Uiso 1 1 d . . . . . H9 H 0.7000(19) 0.0212(13) 0.6061(17) 0.082(5) Uiso 1 1 d . . . . . H10 H 0.8427(19) 0.0547(12) 0.6806(17) 0.075(5) Uiso 1 1 d . . . . . H11 H 0.4599(16) 0.0870(11) 0.2177(15) 0.062(4) Uiso 1 1 d . . . . . H12 H 0.4945(15) 0.1345(10) 0.3584(14) 0.048(4) Uiso 1 1 d . . . . . H13 H 0.3469(18) 0.1447(12) 0.2695(16) 0.070(5) Uiso 1 1 d . . . . . H14 H 0.4209(19) 0.2010(12) -0.0284(17) 0.082(6) Uiso 1 1 d . . . . . H15 H 0.304(2) 0.2500 0.012(2) 0.055(6) Uiso 1 2 d S . P . . H16 H 0.6012(17) 0.0776(11) -0.0307(14) 0.056(4) Uiso 1 1 d . . . . . H17 H 0.7278(18) 0.0353(12) -0.0826(16) 0.074(5) Uiso 1 1 d . . . . . H18 H 0.6846(16) 0.1414(12) -0.0990(15) 0.057(4) Uiso 1 1 d . . . . . H19 H 1.0701(17) 0.1441(11) 0.1639(16) 0.060(4) Uiso 1 1 d . . . . . H20 H 1.0065(18) 0.1565(13) 0.0218(17) 0.073(5) Uiso 1 1 d . . . . . H21 H 1.035(2) 0.0659(15) 0.0756(18) 0.094(6) Uiso 1 1 d . . . . . H22 H 0.8302(17) -0.0449(12) 0.1845(15) 0.063(4) Uiso 1 1 d . . . . . H23 H 0.8775(15) 0.0154(11) 0.3117(14) 0.053(4) Uiso 1 1 d . . . . . H24 H 0.7201(17) 0.0000(11) 0.2433(16) 0.063(4) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.01170(11) 0.02492(14) 0.01631(12) 0.000 0.00180(8) 0.000 Si2 0.01287(11) 0.01512(12) 0.01570(11) 0.000 0.00242(8) 0.000 Si3 0.01294(12) 0.02746(15) 0.01928(13) 0.000 0.00101(9) 0.000 Si4 0.02181(10) 0.01756(10) 0.02206(10) -0.00310(7) 0.00443(7) 0.00155(7) C1 0.0212(4) 0.0999(10) 0.0269(4) -0.0019(5) 0.0028(3) 0.0249(5) C2 0.0153(4) 0.0197(4) 0.0158(4) 0.000 0.0018(3) 0.000 C3 0.0219(3) 0.0221(3) 0.0188(3) 0.0015(2) 0.0036(2) -0.0033(2) C4 0.0186(3) 0.0358(4) 0.0183(3) 0.0007(3) 0.0030(2) -0.0054(3) C5 0.0212(5) 0.0352(6) 0.0185(4) 0.000 -0.0023(3) 0.000 C6 0.0432(5) 0.0211(4) 0.0400(5) 0.0032(3) 0.0135(4) -0.0020(3) C7 0.0259(4) 0.0603(7) 0.0335(4) 0.0002(4) 0.0087(3) -0.0171(4) C8 0.0247(4) 0.0403(5) 0.0350(4) 0.0030(4) 0.0035(3) -0.0130(4) C9 0.0234(6) 0.0604(10) 0.0244(6) 0.000 -0.0043(4) 0.000 C10 0.0379(5) 0.0438(6) 0.0329(5) -0.0179(4) -0.0013(4) 0.0029(4) C11 0.0284(4) 0.0361(5) 0.0378(5) -0.0060(4) 0.0139(3) 0.0060(3) C12 0.0474(6) 0.0208(4) 0.0515(6) 0.0074(4) 0.0182(5) 0.0060(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle_publ_flag C1 Si1 C1 48.82(10) . 4_565 ? C1 Si1 C2 112.72(4) . . ? C1 Si1 C2 112.72(4) 4_565 . ? C1 Si1 Si2 114.98(3) . . ? C1 Si1 Si2 114.97(3) 4_565 . ? C2 Si1 Si2 127.28(3) . . ? Si1 Si2 Si4 105.578(10) . 4_565 ? Si1 Si2 Si4 105.578(10) . . ? Si4 Si2 Si4 111.368(14) 4_565 . ? Si1 Si2 Si3 116.436(14) . . ? Si4 Si2 Si3 108.923(10) 4_565 . ? Si4 Si2 Si3 108.923(10) . . ? C8 Si3 C8 110.96(7) 4_565 . ? C8 Si3 C9 107.23(4) 4_565 . ? C8 Si3 C9 107.23(4) . . ? C8 Si3 Si2 109.65(3) 4_565 . ? C8 Si3 Si2 109.64(3) . . ? C9 Si3 Si2 112.09(5) . . ? C10 Si4 C12 107.87(6) . . ? C10 Si4 C11 107.41(5) . . ? C12 Si4 C11 108.51(5) . . ? C10 Si4 Si2 110.85(4) . . ? C12 Si4 Si2 109.98(4) . . ? C11 Si4 Si2 112.08(3) . . ? C1 C1 Si1 65.59(5) 4_565 . ? C1 C1 H1 115.2(10) 4_565 . ? Si1 C1 H1 119.3(9) . . ? C1 C1 H2 114.3(9) 4_565 . ? Si1 C1 H2 118.7(9) . . ? H1 C1 H2 114.5(13) . . ? C3 C2 C3 103.02(8) . 4_565 ? C3 C2 C5 110.23(6) . . ? C3 C2 C5 110.23(6) 4_565 . ? C3 C2 Si1 111.54(5) . . ? C3 C2 Si1 111.54(5) 4_565 . ? C5 C2 Si1 110.09(7) . . ? C4 C3 C6 128.12(8) . . ? C4 C3 C2 109.13(7) . . ? C6 C3 C2 122.63(7) . . ? C3 C4 C4 109.35(5) . 4_565 ? C3 C4 C7 127.92(9) . . ? C4 C4 C7 122.71(6) 4_565 . ? C2 C5 H3 110.0(9) . . ? C2 C5 H4 112.0(7) . . ? H3 C5 H4 107.4(8) . . ? C3 C6 H8 112.2(12) . . ? C3 C6 H9 113.6(10) . . ? H8 C6 H9 108.8(15) . . ? C3 C6 H10 111.0(11) . . ? H8 C6 H10 107.5(15) . . ? H9 C6 H10 103.2(14) . . ? C4 C7 H5 111.3(8) . . ? C4 C7 H6 109.7(9) . . ? H5 C7 H6 106.6(12) . . ? C4 C7 H7 110.8(9) . . ? H5 C7 H7 110.7(12) . . ? H6 C7 H7 107.6(12) . . ? Si3 C8 H11 107.9(9) . . ? Si3 C8 H12 111.0(8) . . ? H11 C8 H12 109.6(12) . . ? Si3 C8 H13 110.0(11) . . ? H11 C8 H13 110.1(13) . . ? H12 C8 H13 108.3(13) . . ? Si3 C9 H14 113.1(12) . . ? Si3 C9 H15 107.5(13) . . ? H14 C9 H15 108.9(13) . . ? Si4 C10 H16 109.8(9) . . ? Si4 C10 H17 109.0(10) . . ? H16 C10 H17 108.8(13) . . ? Si4 C10 H18 113.3(9) . . ? H16 C10 H18 106.3(12) . . ? H17 C10 H18 109.4(13) . . ? Si4 C11 H19 114.0(10) . . ? Si4 C11 H20 111.3(11) . . ? H19 C11 H20 110.2(14) . . ? Si4 C11 H21 109.7(13) . . ? H19 C11 H21 107.3(15) . . ? H20 C11 H21 103.8(15) . . ? Si4 C12 H22 107.2(9) . . ? Si4 C12 H23 109.9(9) . . ? H22 C12 H23 111.2(12) . . ? Si4 C12 H24 111.5(10) . . ? H22 C12 H24 107.0(13) . . ? H23 C12 H24 109.9(13) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C1 1.8598(9) . ? Si1 C1 1.8598(9) 4_565 ? Si1 C2 1.9117(10) . ? Si1 Si2 2.3488(4) . ? Si2 Si4 2.3553(3) 4_565 ? Si2 Si4 2.3553(3) . ? Si2 Si3 2.3554(4) . ? Si3 C8 1.8684(10) 4_565 ? Si3 C8 1.8684(10) . ? Si3 C9 1.8781(13) . ? Si4 C10 1.8696(10) . ? Si4 C12 1.8702(10) . ? Si4 C11 1.8788(9) . ? C1 C1 1.537(3) 4_565 ? C1 H1 0.953(16) . ? C1 H2 0.923(14) . ? C2 C3 1.5083(9) . ? C2 C3 1.5083(9) 4_565 ? C2 C5 1.5451(14) . ? C3 C4 1.3518(11) . ? C3 C6 1.4933(12) . ? C4 C4 1.4655(18) 4_565 ? C4 C7 1.5011(12) . ? C5 H3 0.982(16) . ? C5 H4 0.976(11) . ? C6 H8 0.861(18) . ? C6 H9 0.963(19) . ? C6 H10 0.928(17) . ? C7 H5 0.947(14) . ? C7 H6 0.957(16) . ? C7 H7 0.960(15) . ? C8 H11 0.980(16) . ? C8 H12 0.952(14) . ? C8 H13 0.905(16) . ? C9 H14 0.874(17) . ? C9 H15 0.91(2) . ? C10 H16 0.930(15) . ? C10 H17 0.978(17) . ? C10 H18 0.931(16) . ? C11 H19 0.897(16) . ? C11 H20 0.905(18) . ? C11 H21 0.88(2) . ? C12 H22 0.931(16) . ? C12 H23 0.953(14) . ? C12 H24 0.907(16) . ?