#------------------------------------------------------------------------------ #$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101267.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101267 loop_ _publ_author_name 'Ogawa, K.' 'Harada, J.' 'Tomoda, S.' _publ_section_title ; Unusually short ethylene bond and large amplitude torsional motion of (E)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 240 _journal_page_last 248 _journal_paper_doi 10.1107/S010876819400950X _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C22 H24' _chemical_formula_sum 'C22 H24' _chemical_formula_weight 288.43 _chemical_melting_point 399.7 _chemical_name_systematic ' (E)-2,2,2',2'-tetramethyl-1,1'-biindanylidene' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.650(10) _cell_angle_beta 90.01(2) _cell_angle_gamma 103.860(10) _cell_formula_units_Z 4 _cell_length_a 10.703(2) _cell_length_b 15.902(2) _cell_length_c 10.302(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 47.1 _cell_measurement_theta_min 36.7 _cell_volume 1702.2(5) _computing_cell_refinement MSC/AFC _computing_data_collection ; Rigaku AFC6A, MSC/AFC Diffractometer Control Software ; _computing_data_reduction xtal_DIFDAT_ADDREF_SORTRF _computing_molecular_graphics xtal_ORTEP _computing_publication_material xtal_BONDLA_CIFIO _computing_structure_refinement xtal_CRYLSQ _computing_structure_solution 'SHELXS86 (Sheldrick)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC6A' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents .018 _diffrn_reflns_av_sigmaI/netI .038 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5400 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_reflns_theta_max 59.98 _diffrn_reflns_theta_min 2.86 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.44 _exptl_absorpt_correction_type none _exptl_absorpt_process_details 'Absorption correction not applied' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.125 _exptl_crystal_description rectangular _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max .366 _refine_diff_density_min -.441 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 _refine_ls_extinction_coef .00000 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.262 _refine_ls_goodness_of_fit_obs 1.642 _refine_ls_hydrogen_treatment 'no restraint' _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 589 _refine_ls_number_reflns 2677 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .141 _refine_ls_R_factor_obs .056 _refine_ls_shift/esd_max .003 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/(\s^2^(F)+0.0002F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .064 _refine_ls_wR_factor_obs .058 _reflns_number_observed 2677 _reflns_number_total 4982 _reflns_observed_criterion refl_observed_if_Inet_>2.000_sigma(Inet) _cod_data_source_file as0668.cif _cod_data_source_block 2inrt _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/(\s^2^(F)+0.0002F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall -P_1 _cod_database_code 2101267 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 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 C101 .03600 .03406 .04480 .00329 -.00189 .00076 C102 .04996 .03753 .04313 .00459 -.00212 -.00005 C103 .06431 .04853 .04554 .00816 -.00252 .00717 C104 .06849 .04792 .05217 .00784 .01164 .00860 C105 .06366 .04787 .07006 -.00683 .01058 -.00660 C106 .05426 .05896 .06123 -.00197 .00256 -.00763 C107 .04882 .04474 .04896 .00415 .00282 -.00138 C108 .04552 .03955 .04290 .00884 -.00045 -.00149 C109 .05053 .04094 .04818 .00923 .00676 -.00194 C110a .06633 .05772 .04915 .00551 -.01935 .00096 C110b .08174 .05795 .04747 .02028 .00775 .00101 C111 .03623 .03627 .03760 .00662 -.00332 -.00394 C112 .04369 .04254 .03838 .00493 -.00440 .00118 C113 .04235 .05631 .04645 .00837 .00391 .00495 C114 .05357 .04811 .05422 .00118 -.00456 .00978 C115 .06937 .04652 .06705 -.00701 -.01029 .01160 C116 .06779 .04640 .05695 .00358 -.01532 -.00371 C117 .06025 .04558 .04535 .00712 -.00139 -.00095 C118 .04435 .04404 .03971 .00777 -.00533 .00297 C119 .04327 .04470 .04323 .00426 -.00871 .00485 C120a .05849 .04876 .05154 .00764 .00374 -.01461 C120b .05104 .06570 .04903 .00743 -.01009 .00468 C201 .03690 .03644 .04253 .00356 .00173 -.00442 C202 .03572 .03853 .04231 .00291 -.00021 -.00242 C203 .05763 .04211 .04852 .01097 -.00395 -.00775 C204 .06941 .04412 .06167 .00468 -.01816 -.00291 C205 .06836 .05033 .07180 -.01871 -.01629 .01169 C206 .05165 .06369 .05922 -.00697 -.00309 .01551 C207 .04756 .04893 .04839 -.00127 -.00149 .00394 C208 .03983 .04245 .04428 .00448 -.00647 .00265 C209 .04942 .03966 .04770 .00351 -.00848 .00252 C210a .06523 .06283 .05658 .02250 -.00474 .00500 C210b .04699 .05908 .05447 .00136 .01620 -.00312 C211 .03651 .03630 .04956 .00615 .00764 -.00151 C212 .04277 .04125 .04368 .00431 .00646 -.00333 C213 .05125 .05385 .05071 .00495 -.00801 -.01214 C214 .05561 .04916 .06284 -.00175 .00016 -.01499 C215 .07630 .04628 .07269 -.00619 .01414 -.01075 C216 .07599 .04486 .06188 .00445 .01406 .00259 C217 .05298 .04776 .05393 .00205 .00424 -.00002 C218 .03977 .04508 .04765 .00571 .00468 -.00840 C219 .04491 .04236 .05462 .00405 .00952 -.00950 C220a .05523 .06585 .05092 .00987 .01112 -.00532 C220b .05765 .05779 .05122 .00551 -.00181 .00653 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type C101 .3438(4) .5874(3) .3327(4) .03915 Uani C102 .3077(4) .5838(3) .1858(4) .04454 Uani C103 .3249(6) .6822(3) .1569(5) .05365 Uani C104 .5153(5) .8068(3) .2367(5) .05716 Uani C105 .6115(5) .8317(4) .3295(6) .06401 Uani C106 .6246(5) .7781(3) .4283(6) .06085 Uani C107 .5393(5) .6970(3) .4391(5) .04872 Uani C108 .4395(4) .6715(3) .3499(4) .04290 Uani C109 .4313(4) .7254(3) .2471(4) .04686 Uani C110a .1685(6) .5358(4) .1527(6) .05932 Uani C110b .4045(7) .5507(4) .1033(6) .06178 Uani C111 .2901(4) .5310(3) .42542 .03708 Uani C112 .2781(4) .5496(3) .5733(4) .04245 Uani C113 .1438(5) .4896(3) .6046(5) .04892 Uani C114 .0546(5) .3318(3) .5191(5) .05376 Uani C115 .0649(5) .2722(4) .4230(6) .06444 Uani C116 .1533(5) .2934(3) .3241(5) .05879 Uani C117 .2297(5) .3778(3) .3155(5) .05135 Uani C118 .2158(4) .4400(3) .4074(4) .04316 Uani C119 .1322(4) .4161(3) .5105(4) .04477 Uani C120a .2763(6) .6438(3) .6090(6) .05393 Uani C120b .3805(6) .5193(4) .6527(6) .05634 Uani C201 .1575(4) .9148(3) .0809(4) .03955 Uani C202 .1931(4) .9143(3) -.0658(4) .03989 Uani C203 .1736(5) .8158(3) -.0923(5) .04965 Uani C204 -.0177(5) .6942(3) -.0103(6) .05994 Uani C205 -.1146(6) .6738(4) .0803(6) .06899 Uani C206 -.1285(5) .7297(4) .1773(6) .06160 Uani C207 -.0411(5) .8111(3) .1874(5) .05044 Uani C208 .0596(4) .8318(3) .0987(4) .04308 Uani C209 .0683(4) .7749(3) -.0015(4) .04679 Uani C210a .0955(6) .9469(4) -.1496(6) .06030 Uani C210b .3313(5) .9610(4) -.1005(6) .05546 Uani C211 .2132(4) .9727(3) .1731(4) .04124 Uani C212 .2264(4) .9588(3) .3208(4) .04357 Uani C213 .3658(5) 1.0129(3) .3461(5) .05333 Uani C214 .4615(5) 1.1684(3) .2612(6) .05842 Uani C215 .4497(6) 1.2277(4) .1676(6) .06872 Uani C216 .3592(6) 1.2074(3) .0693(6) .06259 Uani C217 .2781(5) 1.1236(3) .0616(5) .05326 Uani C218 .2916(4) 1.0620(3) .1522(4) .04499 Uani C219 .3797(4) 1.0866(3) .2540(5) .04846 Uani C220a .1327(6) .9982(4) .3983(6) .05816 Uani C220b .2159(6) .8647(4) .3636(6) .05692 Uani H1031 .242(5) .699(3) .177(5) .08000 Uiso H1032 .339(4) .690(3) .061(4) .06300 Uiso H104 .509(4) .842(3) .162(4) .06400 Uiso H105 .666(4) .890(3) .322(4) .04900 Uiso H106 .702(5) .802(3) .486(5) .08700 Uiso H107 .550(4) .663(3) .511(4) .04300 Uiso H1101a .100(5) .555(3) .215(5) .09400 Uiso H1102a .156(5) .472(4) .153(5) .10300 Uiso H1103a .152(4) .547(3) .062(5) .06700 Uiso H1101b .401(5) .490(3) .123(4) .07800 Uiso H1102b .494(6) .583(4) .113(5) .11600 Uiso H1103b .390(4) .555(3) .009(5) .07500 Uiso H1131 .074(4) .524(2) .594(3) .03800 Uiso H1132 .142(4) .475(3) .702(4) .06800 Uiso H114 -.012(4) .317(3) .599(4) .07300 Uiso H115 .009(5) .212(3) .432(5) .09700 Uiso H116 .165(4) .249(3) .252(4) .06800 Uiso H117 .290(4) .387(3) .242(4) .05200 Uiso H1201a .223(5) .669(3) .547(5) .10400 Uiso H1202a .365(6) .683(4) .604(5) .11300 Uiso H1203a .245(4) .650(3) .701(4) .05900 Uiso H1201b .464(6) .552(4) .634(5) .11100 Uiso H1202b .368(5) .454(4) .647(5) .11600 Uiso H1203b .364(4) .525(3) .752(5) .06500 Uiso H2031 .259(4) .797(2) -.072(3) .04000 Uiso H2032 .156(4) .802(3) -.188(5) .07600 Uiso H204 -.010(4) .654(3) -.079(4) .06600 Uiso H205 -.169(5) .618(3) .080(4) .07300 Uiso H206 -.200(4) .721(3) .238(4) .06700 Uiso H207 -.052(4) .853(3) .257(4) .06200 Uiso H2101a .095(5) 1.008(4) -.135(5) .09200 Uiso H2102a .008(6) .921(4) -.132(5) .11000 Uiso H2103a .114(4) .940(3) -.246(5) .07000 Uiso H2101b .399(4) .939(3) -.047(4) .06600 Uiso H2102b .337(5) 1.023(4) -.099(5) .10100 Uiso H2103b .349(3) .943(2) -.191(4) .03700 Uiso H2131 .431(4) .975(3) .324(4) .06000 Uiso H2132 .380(4) 1.029(3) .441(5) .07200 Uiso H214 .524(4) 1.185(3) .334(4) .06700 Uiso H215 .503(5) 1.284(3) .171(5) .08000 Uiso H216 .346(4) 1.249(3) .006(4) .07200 Uiso H217 .212(4) 1.111(2) -.009(4) .04800 Uiso H2201a .043(5) .966(3) .382(5) .09300 Uiso H2202a .142(4) 1.061(3) .384(4) .06800 Uiso H2203a .154(4) .998(3) .495(5) .06500 Uiso H2201b .271(4) .836(3) .306(4) .05900 Uiso H2202b .125(5) .832(3) .366(4) .07700 Uiso H2203b .243(4) .863(3) .455(4) .06100 Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .017 .009 'IntTabIV Tables 2.2B and 2.3.1' H 0 0 'IntTabIV Tables 2.2B and 2.3.1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 4 0 1 6 1 0 6 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C102 C101 C108 104.5(3) C102 C101 C111 127.5(3) C108 C101 C111 127.7(4) C101 C102 C103 101.0(3) C101 C102 C110a 115.5(4) C101 C102 C110b 111.5(4) C103 C102 C110a 108.7(4) C103 C102 C110b 107.9(4) C110a C102 C110b 111.5(4) C102 C103 C109 103.3(4) C102 C103 H1031 109(3) C102 C103 H1032 107(2) C109 C103 H1031 112(3) C109 C103 H1032 118(2) H1031 C103 H1032 107(4) C105 C104 C109 118.3(5) C105 C104 H104 122(2) C109 C104 H104 119(2) C104 C105 C106 121.3(5) C104 C105 H105 116(2) C106 C105 H105 122(2) C105 C106 C107 120.2(5) C105 C106 H106 113(3) C107 C106 H106 126(3) C106 C107 C108 119.8(5) C106 C107 H107 117(2) C108 C107 H107 123(2) C101 C108 C107 130.5(4) C101 C108 C109 109.9(4) C107 C108 C109 119.0(4) C103 C109 C104 128.6(5) C103 C109 C108 110.1(4) C104 C109 C108 121.3(4) C102 C110a H1101a 112(3) C102 C110a H1102a 112(3) C102 C110a H1103a 108(2) H1101a C110a H1102a 110(4) H1101a C110a H1103a 111(4) H1102a C110a H1103a 103(4) C102 C110b H1101b 111(3) C102 C110b H1102b 115(4) C102 C110b H1103b 113(3) H1101b C110b H1102b 107(5) H1101b C110b H1103b 108(4) H1102b C110b H1103b 102(4) C101 C111 C112 127.8(3) C101 C111 C118 127.5(3) C112 C111 C118 104.3(3) C111 C112 C113 101.4(3) C111 C112 C120a 115.2(4) C111 C112 C120b 111.4(4) C113 C112 C120a 108.8(4) C113 C112 C120b 108.4(4) C120a C112 C120b 111.0(4) C112 C113 C119 103.6(4) C112 C113 H1131 109(2) C112 C113 H1132 108(2) C119 C113 H1131 114(2) C119 C113 H1132 117(2) H1131 C113 H1132 104(3) C115 C114 C119 118.5(5) C115 C114 H114 123(2) C119 C114 H114 119(2) C114 C115 C116 121.3(5) C114 C115 H115 117(3) C116 C115 H115 122(3) C115 C116 C117 119.9(5) C115 C116 H116 123(2) C117 C116 H116 118(2) C116 C117 C118 119.5(5) C116 C117 H117 114(2) C118 C117 H117 126(2) C111 C118 C117 130.1(4) C111 C118 C119 109.8(3) C117 C118 C119 119.7(4) C113 C119 C114 128.4(4) C113 C119 C118 110.6(4) C114 C119 C118 120.9(4) C112 C120a H1201a 113(3) C112 C120a H1202a 111(4) C112 C120a H1203a 113(2) H1201a C120a H1202a 104(4) H1201a C120a H1203a 109(4) H1202a C120a H1203a 106(4) C112 C120b H1201b 112(4) C112 C120b H1202b 112(3) C112 C120b H1203b 111(3) H1201b C120b H1202b 115(5) H1201b C120b H1203b 109(4) H1202b C120b H1203b 98(4) C202 C201 C208 104.2(3) C202 C201 C211 127.6(3) C208 C201 C211 127.9(4) C201 C202 C203 101.0(3) C201 C202 C210a 111.1(4) C201 C202 C210b 115.9(4) C203 C202 C210a 108.0(4) C203 C202 C210b 109.3(4) C210a C202 C210b 110.8(4) C202 C203 C209 103.9(4) C202 C203 H2031 110(2) C202 C203 H2032 111(3) C209 C203 H2031 111(2) C209 C203 H2032 116(2) H2031 C203 H2032 106(3) C205 C204 C209 118.4(5) C205 C204 H204 121(2) C209 C204 H204 120(2) C204 C205 C206 122.3(5) C204 C205 H205 119(3) C206 C205 H205 118(3) C205 C206 C207 119.6(5) C205 C206 H206 125(3) C207 C206 H206 115(3) C206 C207 C208 118.8(5) C206 C207 H207 120(2) C208 C207 H207 121(2) C201 C208 C207 129.6(4) C201 C208 C209 109.7(4) C207 C208 C209 120.1(4) C203 C209 C204 129.1(5) C203 C209 C208 110.2(4) C204 C209 C208 120.7(4) C202 C210a H2101a 115(3) C202 C210a H2102a 115(4) C202 C210a H2103a 110(3) H2101a C210a H2102a 99(5) H2101a C210a H2103a 107(4) H2102a C210a H2103a 110(4) C202 C210b H2101b 112(2) C202 C210b H2102b 108(3) C202 C210b H2103b 108(2) H2101b C210b H2102b 117(4) H2101b C210b H2103b 102(3) H2102b C210b H2103b 109(4) C201 C211 C212 128.8(4) C201 C211 C218 126.9(4) C212 C211 C218 103.9(3) C211 C212 C213 100.8(3) C211 C212 C220a 111.1(4) C211 C212 C220b 116.2(4) C213 C212 C220a 109.2(4) C213 C212 C220b 109.0(4) C220a C212 C220b 110.0(4) C212 C213 C219 103.4(4) C212 C213 H2131 110(2) C212 C213 H2132 111(2) C219 C213 H2131 111(2) C219 C213 H2132 116(3) H2131 C213 H2132 106(4) C215 C214 C219 118.1(5) C215 C214 H214 121(3) C219 C214 H214 121(3) C214 C215 C216 121.9(5) C214 C215 H215 120(3) C216 C215 H215 118(3) C215 C216 C217 119.6(5) C215 C216 H216 123(3) C217 C216 H216 117(3) C216 C217 C218 119.4(5) C216 C217 H217 118(2) C218 C217 H217 123(2) C211 C218 C217 130.5(4) C211 C218 C219 109.8(4) C217 C218 C219 119.1(4) C213 C219 C214 129.1(4) C213 C219 C218 109.2(4) C214 C219 C218 121.7(5) C212 C220a H2201a 110(3) C212 C220a H2202a 114(3) C212 C220a H2203a 110(3) H2201a C220a H2202a 111(4) H2201a C220a H2203a 110(4) H2202a C220a H2203a 101(4) C212 C220b H2201b 110(2) C212 C220b H2202b 111(3) C212 C220b H2203b 110(2) H2201b C220b H2202b 113(4) H2201b C220b H2203b 110(4) H2202b C220b H2203b 102(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C101 C102 1.558(6) C101 C108 1.486(5) C101 C111 1.349(5) C102 C103 1.564(7) C102 C110a 1.539(7) C102 C110b 1.525(9) C103 C109 1.497(7) C103 H1031 1.00(5) C103 H1032 1.00(5) C104 C105 1.388(8) C104 C109 1.393(6) C104 H104 .96(5) C105 C106 1.364(8) C105 H105 .97(4) C106 C107 1.395(7) C106 H106 1.01(5) C107 C108 1.391(6) C107 H107 .95(4) C108 C109 1.387(7) C110a H1101a 1.07(6) C110a H1102a .99(6) C110a H1103a .98(5) C110b H1101b .98(5) C110b H1102b .97(6) C110b H1103b .99(5) C111 C112 1.560(4) C111 C118 1.485(5) C112 C113 1.559(6) C112 C120a 1.542(7) C112 C120b 1.537(8) C113 C119 1.491(7) C113 H1131 1.03(4) C113 H1132 1.03(5) C114 C115 1.385(8) C114 C119 1.401(6) C114 H114 1.08(5) C115 C116 1.380(8) C115 H115 1.01(5) C116 C117 1.399(7) C116 H116 1.05(5) C117 C118 1.395(7) C117 H117 .98(4) C118 C119 1.386(6) C120a H1201a 1.01(6) C120a H1202a 1.00(5) C120a H1203a 1.02(5) C120b H1201b .94(6) C120b H1202b 1.02(6) C120b H1203b 1.04(5) C201 C202 1.559(6) C201 C208 1.489(5) C201 C211 1.349(6) C202 C203 1.551(6) C202 C210a 1.541(8) C202 C210b 1.532(6) C203 C209 1.493(7) C203 H2031 1.05(4) C203 H2032 1.01(5) C204 C205 1.378(8) C204 C209 1.390(6) C204 H204 .96(5) C205 C206 1.362(9) C205 H205 .93(4) C206 C207 1.407(7) C206 H206 .98(5) C207 C208 1.393(6) C207 H207 1.00(4) C208 C209 1.383(6) C210a H2101a .98(6) C210a H2102a .95(6) C210a H2103a 1.02(5) C210b H2101b 1.04(5) C210b H2102b .98(6) C210b H2103b 1.00(4) C211 C212 1.551(6) C211 C218 1.484(6) C212 C213 1.554(6) C212 C220a 1.524(8) C212 C220b 1.543(7) C213 C219 1.494(7) C213 H2131 1.05(5) C213 H2132 1.01(5) C214 C215 1.383(8) C214 C219 1.385(6) C214 H214 .99(4) C215 C216 1.382(8) C215 H215 .94(5) C216 C217 1.406(7) C216 H216 .97(5) C217 C218 1.393(7) C217 H217 1.00(4) C218 C219 1.399(6) C220a H2201a .99(5) C220a H2202a .99(5) C220a H2203a 1.02(5) C220b H2201b 1.02(5) C220b H2202b .98(5) C220b H2203b .98(5) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C108 C101 C102 C103 -30.8(5) C108 C101 C102 C110a -147.7(4) C108 C101 C102 C110b 83.7(5) C111 C101 C102 C103 143.0(5) C111 C101 C102 C110a 26.0(7) C111 C101 C102 C110b -102.6(6) C102 C101 C108 C107 -152.5(5) C102 C101 C108 C109 18.7(5) C111 C101 C108 C107 33.8(8) C111 C101 C108 C109 -155.1(5) C102 C101 C111 C112 -151.0(5) C102 C101 C111 C118 21.2(8) C108 C101 C111 C112 21.3(8) C108 C101 C111 C118 -166.5(5) C101 C102 C103 C109 31.9(5) C101 C102 C103 H1031 -88(3) C101 C102 C103 H1032 157(3) C110a C102 C103 C109 153.7(4) C110a C102 C103 H1031 34(3) C110a C102 C103 H1032 -81(3) C110b C102 C103 C109 -85.2(5) C110b C102 C103 H1031 155(3) C110b C102 C103 H1032 40(3) C101 C102 C110a H1101a 47(3) C101 C102 C110a H1102a -78(3) C101 C102 C110a H1103a 169(3) C103 C102 C110a H1101a -66(3) C103 C102 C110a H1102a 169(3) C103 C102 C110a H1103a 57(3) C110b C102 C110a H1101a 175(3) C110b C102 C110a H1102a 50(3) C110b C102 C110a H1103a -62(3) C101 C102 C110b H1101b 66(3) C101 C102 C110b H1102b -56(4) C101 C102 C110b H1103b -173(3) C103 C102 C110b H1101b 176(3) C103 C102 C110b H1102b 54(4) C103 C102 C110b H1103b -63(3) C110a C102 C110b H1101b -65(3) C110a C102 C110b H1102b 173(4) C110a C102 C110b H1103b 57(3) C102 C103 C109 C104 156.7(5) C102 C103 C109 C108 -22.6(6) H1031 C103 C109 C104 -86(3) H1031 C103 C109 C108 94(3) H1032 C103 C109 C104 39(3) H1032 C103 C109 C108 -141(3) C109 C104 C105 C106 .3(9) C109 C104 C105 H105 -177(3) H104 C104 C105 C106 -175(3) H104 C104 C105 H105 8(5) C105 C104 C109 C103 -176.7(6) C105 C104 C109 C108 2.4(8) H104 C104 C109 C103 -1(3) H104 C104 C109 C108 178(3) C104 C105 C106 C107 -1.0(9) C104 C105 C106 H106 176(3) H105 C105 C106 C107 176(3) H105 C105 C106 H106 -7(5) C105 C106 C107 C108 -1.0(8) C105 C106 C107 H107 -178(3) H106 C106 C107 C108 -178(4) H106 C106 C107 H107 5(5) C106 C107 C108 C101 174.1(5) C106 C107 C108 C109 3.7(8) H107 C107 C108 C101 -9(3) H107 C107 C108 C109 -179(3) C101 C108 C109 C103 2.6(6) C101 C108 C109 C104 -176.7(5) C107 C108 C109 C103 174.9(5) C107 C108 C109 C104 -4.4(8) C101 C111 C112 C113 143.4(5) C101 C111 C112 C120a 26.2(7) C101 C111 C112 C120b -101.4(6) C118 C111 C112 C113 -30.2(5) C118 C111 C112 C120a -147.4(4) C118 C111 C112 C120b 84.9(4) C101 C111 C118 C117 33.9(8) C101 C111 C118 C119 -154.1(5) C112 C111 C118 C117 -152.4(5) C112 C111 C118 C119 19.6(5) C111 C112 C113 C119 30.1(5) C111 C112 C113 H1131 -92(2) C111 C112 C113 H1132 155(3) C120a C112 C113 C119 152.0(4) C120a C112 C113 H1131 30(2) C120a C112 C113 H1132 -83(3) C120b C112 C113 C119 -87.3(5) C120b C112 C113 H1131 151(2) C120b C112 C113 H1132 38(3) C111 C112 C120a H1201a 41(3) C111 C112 C120a H1202a -76(3) C111 C112 C120a H1203a 165(3) C113 C112 C120a H1201a -72(3) C113 C112 C120a H1202a 171(3) C113 C112 C120a H1203a 52(3) C120b C112 C120a H1201a 169(3) C120b C112 C120a H1202a 52(3) C120b C112 C120a H1203a -68(3) C111 C112 C120b H1201b 66(4) C111 C112 C120b H1202b -64(3) C111 C112 C120b H1203b -173(2) C113 C112 C120b H1201b 177(4) C113 C112 C120b H1202b 47(3) C113 C112 C120b H1203b -62(2) C120a C112 C120b H1201b -64(4) C120a C112 C120b H1202b 166(3) C120a C112 C120b H1203b 57(2) C112 C113 C119 C114 157.5(5) C112 C113 C119 C118 -20.0(5) H1131 C113 C119 C114 -84(2) H1131 C113 C119 C118 99(2) H1132 C113 C119 C114 38(3) H1132 C113 C119 C118 -139(3) C119 C114 C115 C116 3.1(9) C119 C114 C115 H115 179(4) H114 C114 C115 C116 -178(3) H114 C114 C115 H115 -2(5) C115 C114 C119 C113 -176.3(5) C115 C114 C119 C118 1.0(8) H114 C114 C119 C113 5(3) H114 C114 C119 C118 -178(3) C114 C115 C116 C117 -3.7(9) C114 C115 C116 H116 178(3) H115 C115 C116 C117 -180(4) H115 C115 C116 H116 2(5) C115 C116 C117 C118 .2(8) C115 C116 C117 H117 180(3) H116 C116 C117 C118 179(3) H116 C116 C117 H117 -2(4) C116 C117 C118 C111 175.2(5) C116 C117 C118 C119 3.9(8) H117 C117 C118 C111 -4(3) H117 C117 C118 C119 -175(3) C111 C118 C119 C113 .3(6) C111 C118 C119 C114 -177.4(4) C117 C118 C119 C113 173.3(5) C117 C118 C119 C114 -4.5(7) C208 C201 C202 C203 -31.0(4) C208 C201 C202 C210a 83.4(5) C208 C201 C202 C210b -148.9(4) C211 C201 C202 C203 142.5(5) C211 C201 C202 C210a -103.2(6) C211 C201 C202 C210b 24.5(7) C202 C201 C208 C207 -151.5(5) C202 C201 C208 C209 19.9(5) C211 C201 C208 C207 35.1(8) C211 C201 C208 C209 -153.5(5) C202 C201 C211 C212 -150.8(5) C202 C201 C211 C218 20.4(8) C208 C201 C211 C212 21.2(8) C208 C201 C211 C218 -167.7(5) C201 C202 C203 C209 31.2(5) C201 C202 C203 H2031 -88(2) C201 C202 C203 H2032 156(3) C210a C202 C203 C209 -85.5(5) C210a C202 C203 H2031 156(2) C210a C202 C203 H2032 39(3) C210b C202 C203 C209 153.9(4) C210b C202 C203 H2031 35(2) C210b C202 C203 H2032 -81(3) C201 C202 C210a H2101a 65(3) C201 C202 C210a H2102a -49(4) C201 C202 C210a H2103a -174(2) C203 C202 C210a H2101a 175(3) C203 C202 C210a H2102a 61(4) C203 C202 C210a H2103a -64(2) C210b C202 C210a H2101a -65(3) C210b C202 C210a H2102a -179(4) C210b C202 C210a H2103a 56(2) C201 C202 C210b H2101b 54(3) C201 C202 C210b H2102b -77(3) C201 C202 C210b H2103b 166(2) C203 C202 C210b H2101b -60(3) C203 C202 C210b H2102b 170(3) C203 C202 C210b H2103b 52(2) C210a C202 C210b H2101b -178(3) C210a C202 C210b H2102b 51(3) C210a C202 C210b H2103b -67(2) C202 C203 C209 C204 156.1(5) C202 C203 C209 C208 -20.9(5) H2031 C203 C209 C204 -86(2) H2031 C203 C209 C208 97(2) H2032 C203 C209 C204 35(3) H2032 C203 C209 C208 -142(3) C209 C204 C205 C206 -.1(9) C209 C204 C205 H205 -175(4) H204 C204 C205 C206 -179(3) H204 C204 C205 H205 6(5) C205 C204 C209 C203 -174.2(6) C205 C204 C209 C208 2.6(8) H204 C204 C209 C203 5(3) H204 C204 C209 C208 -179(3) C204 C205 C206 C207 .0(10) C204 C205 C206 H206 174(4) H205 C205 C206 C207 174(4) H205 C205 C206 H206 -11(5) C205 C206 C207 C208 -1.2(9) C205 C206 C207 H207 179(3) H206 C206 C207 C208 -176(3) H206 C206 C207 H207 4(4) C206 C207 C208 C201 174.3(5) C206 C207 C208 C209 3.6(8) H207 C207 C208 C201 -5(3) H207 C207 C208 C209 -176(3) C201 C208 C209 C203 .6(6) C201 C208 C209 C204 -176.7(5) C207 C208 C209 C203 173.0(5) C207 C208 C209 C204 -4.3(8) C201 C211 C212 C213 139.4(5) C201 C211 C212 C220a -105.0(6) C201 C211 C212 C220b 21.8(7) C218 C211 C212 C213 -33.3(5) C218 C211 C212 C220a 82.3(4) C218 C211 C212 C220b -150.9(4) C201 C211 C218 C217 37.2(8) C201 C211 C218 C219 -152.0(5) C212 C211 C218 C217 -149.9(5) C212 C211 C218 C219 20.9(5) C211 C212 C213 C219 34.1(5) C211 C212 C213 H2131 -84(2) C211 C212 C213 H2132 159(3) C220a C212 C213 C219 -83.0(5) C220a C212 C213 H2131 159(2) C220a C212 C213 H2132 42(3) C220b C212 C213 C219 156.8(4) C220b C212 C213 H2131 39(2) C220b C212 C213 H2132 -78(3) C211 C212 C220a H2201a 68(3) C211 C212 C220a H2202a -58(3) C211 C212 C220a H2203a -170(2) C213 C212 C220a H2201a 178(3) C213 C212 C220a H2202a 53(3) C213 C212 C220a H2203a -60(2) C220b C212 C220a H2201a -62(3) C220b C212 C220a H2202a 172(3) C220b C212 C220a H2203a 60(2) C211 C212 C220b H2201b 47(3) C211 C212 C220b H2202b -79(3) C211 C212 C220b H2203b 168(3) C213 C212 C220b H2201b -66(3) C213 C212 C220b H2202b 168(3) C213 C212 C220b H2203b 55(3) C220a C212 C220b H2201b 174(3) C220a C212 C220b H2202b 48(3) C220a C212 C220b H2203b -64(3) C212 C213 C219 C214 155.7(5) C212 C213 C219 C218 -23.2(5) H2131 C213 C219 C214 -87(2) H2131 C213 C219 C218 94(2) H2132 C213 C219 C214 34(3) H2132 C213 C219 C218 -145(3) C219 C214 C215 C216 .3(9) C219 C214 C215 H215 179(4) H214 C214 C215 C216 -177(3) H214 C214 C215 H215 2(5) C215 C214 C219 C213 -175.5(6) C215 C214 C219 C218 3.2(8) H214 C214 C219 C213 2(3) H214 C214 C219 C218 -180(3) C214 C215 C216 C217 -1.0(10) C214 C215 C216 H216 176(4) H215 C215 C216 C217 179(4) H215 C215 C216 H216 -3(5) C215 C216 C217 C218 -.9(9) C215 C216 C217 H217 178(3) H216 C216 C217 C218 -178(3) H216 C216 C217 H217 0(4) C216 C217 C218 C211 174.3(5) C216 C217 C218 C219 4.2(8) H217 C217 C218 C211 -5(3) H217 C217 C218 C219 -175(3) C211 C218 C219 C213 1.5(6) C211 C218 C219 C214 -177.5(5) C217 C218 C219 C213 173.5(5) C217 C218 C219 C214 -5.5(8)