#------------------------------------------------------------------------------ #$Date: 2014-01-30 13:13:43 +0200 (Thu, 30 Jan 2014) $ #$Revision: 99298 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/93/2019366.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the Crystal Eye server at # http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the # Peter Murray-Rust laboratory. # # 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_2019366 loop_ _publ_author_name 'Luger, Peter' 'Messerschmidt, Marc' 'Scheins, Stephan' 'Wagner, Armin' _publ_contact_author ; Prof. Dr. Peter Luger Institut f\"ur Chemie Kristallographie Freie Universit\"at Berlin Takustr. 6 14195 Berlin Germany ; _publ_section_title ; High-resolution synchrotron data collection for charge-density work at 100 and 20 K ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section A Foundations of Crystallography' _journal_page_first 390 _journal_page_last 396 _journal_paper_doi 10.1107/S0108767304014825 _journal_volume 60 _journal_year 2004 _chemical_formula_moiety 'C33 H26' _chemical_formula_sum 'C33 H26' _chemical_formula_weight 422.54 _chemical_name_common 2,4,6,8-tertaphenylbarbaralane _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_type_scat_source 'International Tables Vol. IV Tables 2.2B and 2.3.1' _cell_angle_alpha 90.000 _cell_angle_beta 119.45(3) _cell_angle_gamma 90.000 _cell_formula_units_Z 8 _cell_length_a 26.232(5) _cell_length_b 10.399(2) _cell_length_c 19.618(4) _cell_measurement_reflns_used 18180 _cell_measurement_temperature 110 _cell_measurement_theta_max 61.441 _cell_measurement_theta_min 9.805 _cell_volume 4660(2) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction 'SAINT (Siemens, 1996)' _computing_molecular_graphics 'Koritsanszky et al, (1995)' _computing_publication_material 'Koritsanszky et al, (1995)' _computing_structure_refinement 'Koritsanszky et al, (1995)' _diffrn_measured_fraction_theta_full 0.963 _diffrn_measured_fraction_theta_max 0.886 _diffrn_measurement_device ; Bruker SMART 1000 CCD Detector at DESY HASYLAB beamline F1 on kappa-axis diffractometer ; _diffrn_measurement_method '\w and \f' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.56 _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_limit_h_max 60 _diffrn_reflns_limit_h_min -59 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 62291 _diffrn_reflns_theta_full 19.7 _diffrn_reflns_theta_max 40.51 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.04 _exptl_absorpt_correction_T_max 0.0 _exptl_absorpt_correction_T_min 0.0 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.2045 _exptl_crystal_description prism _exptl_crystal_F_000 1792 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.31 _refine_diff_density_min -0.37 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.86 _refine_ls_hydrogen_treatment mixed _refine_ls_number_parameters 584 _refine_ls_number_reflns 19554 _refine_ls_R_factor_gt 0.032 _refine_ls_shift/su_max 0.003 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_ref 0.046 _reflns_number_gt 17873 _reflns_number_total 27038 _reflns_threshold_expression 'I > 3 \s(I)' _[local]_cod_data_source_file xc5002sup1.cif _[local]_cod_data_source_block BARB _[local]_cod_cif_authors_sg_H-M C2/c _cod_original_cell_volume 4659(2) _cod_database_code 2019366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2-Y,-Z 7 1/2-X,1/2+Y,1/2-Z 8 1/2+X,1/2-Y,1/2+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 C(1) 0.01751(8) 0.01871(9) 0.02317(11) 0.00086(8) 0.00776(8) 0.00751(8) C(2) 0.01470(8) 0.01933(9) 0.02157(10) 0.00122(7) 0.00718(8) 0.00616(8) C(3) 0.01528(8) 0.02033(9) 0.02143(10) 0.00061(7) 0.00773(7) 0.00588(8) C(4) 0.01591(9) 0.02051(10) 0.02037(11) -0.00063(8) 0.00742(8) 0.00536(9) C(5) 0.01629(8) 0.02431(11) 0.02307(11) -0.00219(8) 0.00724(9) 0.00754(9) C(6) 0.01473(9) 0.02786(12) 0.02274(12) 0.00278(9) 0.00865(9) 0.00984(10) C(7) 0.01576(8) 0.02394(10) 0.02378(11) 0.00398(8) 0.00930(8) 0.00802(9) C(8) 0.01557(8) 0.01978(9) 0.02260(11) 0.00219(8) 0.00803(8) 0.00661(8) C(9) 0.02020(10) 0.02080(10) 0.02630(10) -0.00280(10) 0.00840(10) 0.00720(10) C(10) 0.01481(8) 0.02037(9) 0.02111(10) 0.00159(6) 0.00723(7) 0.00410(8) C(11) 0.01740(9) 0.02234(10) 0.03268(13) -0.00077(8) 0.00941(8) 0.00522(10) C(12) 0.01828(9) 0.02795(12) 0.03548(15) -0.00377(9) 0.01033(10) 0.00065(11) C(13) 0.01577(9) 0.03515(15) 0.02640(12) -0.00063(9) 0.00693(8) -0.00155(12) C(14) 0.01640(8) 0.03547(14) 0.02047(10) 0.00492(9) 0.00629(7) 0.00467(10) C(15) 0.01657(8) 0.02683(11) 0.02033(10) 0.00410(8) 0.00746(7) 0.00632(8) C(16) 0.01709(8) 0.01847(8) 0.01909(10) 0.00019(6) 0.00826(7) 0.00203(7) C(17) 0.01670(8) 0.02572(10) 0.01726(9) -0.00067(7) 0.00693(7) 0.00123(8) C(18) 0.01976(9) 0.02722(11) 0.01599(9) -0.00048(8) 0.00654(7) -0.00022(8) C(19) 0.02570(10) 0.02930(10) 0.01740(10) -0.00080(10) 0.01030(10) -0.00040(10) C(20) 0.02580(10) 0.03500(10) 0.02270(10) 0.00130(10) 0.01470(10) 0.00190(10) C(21) 0.02048(9) 0.02766(11) 0.02310(11) 0.00238(8) 0.01215(8) 0.00257(9) C(22) 0.0160 0.0242 0.0182 0.0035 0.0092 0.0050 C(23) 0.0151 0.0338 0.0193 0.0015 0.0072 0.0021 C(24) 0.0164 0.0514 0.0210 0.0067 0.0079 0.0039 C(25) 0.0226 0.0498 0.0215 0.0151 0.0122 0.0096 C(26) 0.0280 0.0341 0.0268 0.0151 0.0167 0.0116 C(27) 0.0214 0.0242 0.0230 0.0067 0.0127 0.0071 C(28) 0.01723(8) 0.02156(9) 0.02228(11) 0.00181(7) 0.00955(8) 0.00587(8) C(29) 0.02370(10) 0.02330(10) 0.02790(10) -0.00110(10) 0.01140(10) 0.00420(10) C(30) 0.02900(10) 0.03150(10) 0.0315(2) -0.00590(10) 0.01500(10) -0.00250(10) C(31) 0.03290(10) 0.0426(2) 0.02550(10) -0.00500(10) 0.01450(10) -0.00170(10) C(32) 0.0412(2) 0.0389(2) 0.02250(10) -0.00130(10) 0.01510(10) 0.00590(10) C(33) 0.03310(10) 0.02710(10) 0.02310(10) -0.00020(10) 0.01410(10) 0.00700(10) C(40) 0.0156 0.0464 0.0195 0.0091 0.0099 0.0146 C(41) 0.0154 0.0764 0.0183 -0.0024 0.0069 0.0031 C(42) 0.0148 0.1266 0.0174 0.0085 0.0063 0.0035 C(43) 0.0259 0.1248 0.0185 0.0369 0.0123 0.0217 C(44) 0.0422 0.0815 0.0367 0.0423 0.0279 0.0344 C(45) 0.0321 0.0478 0.0324 0.0233 0.0221 0.0215 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 C(1) 0.212770(10) 0.80011(3) 0.13314(2) 0.022 1.0000 C(2) 0.181290(10) 0.70648(3) 0.15790(2) 0.021 1.0000 C(3) 0.209640(10) 0.67505(3) 0.24147(2) 0.021 1.0000 C(4) 0.266890(10) 0.69715(3) 0.29230(2) 0.021 1.0000 C(5) 0.303860(10) 0.74984(3) 0.25864(2) 0.024 1.0000 C(6) 0.315620(10) 0.63599(4) 0.22000(2) 0.024 1.0000 C(7) 0.271060(10) 0.59627(3) 0.15079(2) 0.023 1.0000 C(8) 0.214960(10) 0.66391(3) 0.10917(2) 0.022 1.0000 C(9) 0.26902(2) 0.85433(4) 0.19787(2) 0.026 1.0000 C(10) 0.116190(10) 0.69444(3) 0.11397(2) 0.021 1.0000 C(11) 0.089280(10) 0.58831(3) 0.12711(2) 0.027 1.0000 C(12) 0.028630(10) 0.57666(3) 0.08928(2) 0.031 1.0000 C(13) -0.006460(10) 0.67036(4) 0.03612(2) 0.029 1.0000 C(14) 0.019670(10) 0.77480(4) 0.02158(2) 0.027 1.0000 C(15) 0.080380(10) 0.78702(3) 0.06031(2) 0.024 1.0000 C(16) 0.293820(10) 0.66145(2) 0.37572(2) 0.020 1.0000 C(17) 0.353940(10) 0.63653(3) 0.42031(2) 0.022 1.0000 C(18) 0.379030(10) 0.59735(3) 0.49808(2) 0.023 1.0000 C(19) 0.344720(10) 0.58261(3) 0.53358(2) 0.026 1.0000 C(20) 0.284960(10) 0.60902(4) 0.49023(2) 0.030 1.0000 C(21) 0.260010(10) 0.64833(3) 0.41274(2) 0.026 1.0000 C(22) 0.37176 0.56094 0.25410 0.021 0.5000 C(23) 0.42476 0.62599 0.29655 0.025 0.5000 C(24) 0.47805 0.56100 0.32718 0.032 0.5000 C(25) 0.47897 0.42914 0.31604 0.033 0.5000 C(26) 0.42669 0.36290 0.27523 0.032 0.5000 C(27) 0.37370 0.42779 0.24438 0.025 0.5000 C(28) 0.176420(10) 0.62218(3) 0.02652(2) 0.022 1.0000 C(29) 0.157490(10) 0.49441(3) 0.01020(2) 0.028 1.0000 C(30) 0.123340(10) 0.45211(4) -0.06664(2) 0.034 1.0000 C(31) 0.10694(2) 0.53777(4) -0.12854(2) 0.037 1.0000 C(32) 0.12555(2) 0.66506(4) -0.11284(2) 0.038 1.0000 C(33) 0.160370(10) 0.70649(3) -0.03590(2) 0.031 1.0000 C(40) 0.37401 0.58163 0.25976 0.029 0.5000 C(41) 0.42559 0.65504 0.29900 0.039 0.5000 C(42) 0.48025 0.59698 0.32802 0.055 0.5000 C(43) 0.48452 0.46480 0.31911 0.058 0.5000 C(44) 0.43365 0.39079 0.28183 0.056 0.5000 C(45) 0.37920 0.44874 0.25334 0.039 0.5000 H(1) 0.18604 0.86514 0.08600 0.042 1.0000 H(3) 0.18223 0.62938 0.26122 0.034 1.0000 H(5) 0.34349 0.79174 0.30484 0.040 1.0000 H(7) 0.27700 0.51447 0.12147 0.043 1.0000 H(9A) 0.25875 0.93019 0.22680 0.041 1.0000 H(9B) 0.29535 0.89055 0.17367 0.045 1.0000 H(11) 0.11642 0.51522 0.16803 0.054 1.0000 H(12) 0.00892 0.49439 0.10095 0.055 1.0000 H(13) -0.05359 0.66183 0.00598 0.052 1.0000 H(14) -0.00604 0.85001 -0.01882 0.051 1.0000 H(15) 0.09985 0.86928 0.04828 0.048 1.0000 H(17) 0.38104 0.64434 0.39321 0.043 1.0000 H(18) 0.42545 0.57749 0.52919 0.049 1.0000 H(19) 0.36412 0.55269 0.59399 0.048 1.0000 H(20) 0.25702 0.59887 0.51601 0.054 1.0000 H(21) 0.21383 0.67064 0.38051 0.050 1.0000 H(23) 0.42473 0.72862 0.30636 0.032 0.5000 H(24) 0.51874 0.61242 0.36023 0.035 0.5000 H(25) 0.52050 0.37866 0.33824 0.030 0.5000 H(26) 0.42674 0.26101 0.26691 0.035 0.5000 H(27) 0.33319 0.37615 0.21298 0.032 0.5000 H(29) 0.17003 0.42824 0.05832 0.052 1.0000 H(30) 0.11005 0.35235 -0.07636 0.057 1.0000 H(31) 0.08053 0.50600 -0.18834 0.061 1.0000 H(32) 0.11508 0.73370 -0.15926 0.068 1.0000 H(33) 0.17516 0.80515 -0.02429 0.058 1.0000 H(41) 0.42256 0.75730 0.30587 0.036 0.5000 H(42) 0.51966 0.65327 0.35738 0.034 0.5000 H(43) 0.52690 0.42147 0.34196 0.035 0.5000 H(44) 0.43747 0.28600 0.27531 0.030 0.5000 H(45) 0.34016 0.38919 0.22608 0.036 0.5000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(2) C(1) C(8) 1_555 1_555 1_555 66.57(2) yes C(2) C(1) C(9) 1_555 1_555 1_555 115.87(3) yes C(8) C(1) C(9) 1_555 1_555 1_555 116.41(3) yes C(1) C(2) C(3) 1_555 1_555 1_555 116.65(2) yes C(1) C(2) C(8) 1_555 1_555 1_555 56.682(18) yes C(1) C(2) C(10) 1_555 1_555 1_555 121.47(2) yes C(3) C(2) C(8) 1_555 1_555 1_555 117.81(2) yes C(3) C(2) C(10) 1_555 1_555 1_555 115.75(2) yes C(8) C(2) C(10) 1_555 1_555 1_555 115.44(2) yes C(2) C(3) C(4) 1_555 1_555 1_555 123.74(3) yes C(3) C(4) C(5) 1_555 1_555 1_555 117.10(3) yes C(3) C(4) C(16) 1_555 1_555 1_555 121.82(3) yes C(5) C(4) C(16) 1_555 1_555 1_555 120.87(2) yes C(4) C(5) C(6) 1_555 1_555 1_555 105.43(3) yes C(4) C(5) C(9) 1_555 1_555 1_555 109.19(2) yes C(6) C(5) C(9) 1_555 1_555 1_555 110.70(3) yes C(5) C(6) C(7) 1_555 1_555 1_555 116.96(3) yes C(5) C(6) C(22) 1_555 1_555 1_555 125.36(3) yes C(5) C(6) C(40) 1_555 1_555 1_555 117.16(3) yes C(7) C(6) C(22) 1_555 1_555 1_555 117.63(3) yes C(7) C(6) C(40) 1_555 1_555 1_555 125.87(3) yes C(6) C(7) C(8) 1_555 1_555 1_555 123.36(3) yes C(1) C(8) C(2) 1_555 1_555 1_555 56.751(18) yes C(1) C(8) C(7) 1_555 1_555 1_555 117.44(3) yes C(1) C(8) C(28) 1_555 1_555 1_555 120.29(2) yes C(2) C(8) C(7) 1_555 1_555 1_555 118.91(2) yes C(2) C(8) C(28) 1_555 1_555 1_555 115.97(2) yes C(7) C(8) C(28) 1_555 1_555 1_555 115.11(3) yes C(1) C(9) C(5) 1_555 1_555 1_555 110.60(3) yes C(2) C(10) C(11) 1_555 1_555 1_555 119.80(2) yes C(2) C(10) C(15) 1_555 1_555 1_555 122.20(2) yes C(11) C(10) C(15) 1_555 1_555 1_555 118.00(3) yes C(10) C(11) C(12) 1_555 1_555 1_555 121.20(3) yes C(11) C(12) C(13) 1_555 1_555 1_555 120.00(3) yes C(12) C(13) C(14) 1_555 1_555 1_555 119.36(3) yes C(13) C(14) C(15) 1_555 1_555 1_555 120.50(3) yes C(10) C(15) C(14) 1_555 1_555 1_555 120.93(3) yes C(4) C(16) C(17) 1_555 1_555 1_555 121.13(2) yes C(4) C(16) C(21) 1_555 1_555 1_555 121.27(2) yes C(17) C(16) C(21) 1_555 1_555 1_555 117.58(3) yes C(16) C(17) C(18) 1_555 1_555 1_555 121.25(3) yes C(17) C(18) C(19) 1_555 1_555 1_555 120.46(3) yes C(18) C(19) C(20) 1_555 1_555 1_555 118.89(3) yes C(19) C(20) C(21) 1_555 1_555 1_555 120.59(3) yes C(16) C(21) C(20) 1_555 1_555 1_555 121.21(3) yes C(6) C(22) C(23) 1_555 1_555 1_555 119.012(14) yes C(6) C(22) C(27) 1_555 1_555 1_555 123.070(14) yes C(6) C(22) C(41) 1_555 1_555 1_555 109.733(14) yes C(23) C(22) C(27) 1_555 1_555 1_555 117.91 yes C(27) C(22) C(41) 1_555 1_555 1_555 127.18 yes C(22) C(23) C(24) 1_555 1_555 1_555 121.05 yes C(22) C(23) C(42) 1_555 1_555 1_555 136.21 yes C(22) C(23) H(41) 1_555 1_555 1_555 117.64 yes C(24) C(23) C(40) 1_555 1_555 1_555 128.87 yes C(24) C(23) H(41) 1_555 1_555 1_555 121.30 yes C(40) C(23) C(42) 1_555 1_555 1_555 144.17 yes C(40) C(23) H(41) 1_555 1_555 1_555 109.83 yes C(42) C(23) H(41) 1_555 1_555 1_555 105.94 yes C(23) C(24) C(25) 1_555 1_555 1_555 120.07 yes C(23) C(24) H(42) 1_555 1_555 1_555 105.50 yes C(25) C(24) C(41) 1_555 1_555 1_555 130.26 yes C(25) C(24) H(42) 1_555 1_555 1_555 134.13 yes C(41) C(24) H(42) 1_555 1_555 1_555 95.30 yes C(24) C(25) C(26) 1_555 1_555 1_555 119.52 yes C(24) C(25) H(44) 1_555 1_555 1_555 147.04 yes C(26) C(25) C(42) 1_555 1_555 1_555 121.28 yes C(42) C(25) H(44) 1_555 1_555 1_555 148.74 yes C(25) C(26) C(27) 1_555 1_555 1_555 120.35 yes C(25) C(26) C(45) 1_555 1_555 1_555 109.59 yes C(27) C(26) C(43) 1_555 1_555 1_555 111.81 yes C(43) C(26) C(45) 1_555 1_555 1_555 101.18 yes C(22) C(27) C(26) 1_555 1_555 1_555 121.08 yes C(22) C(27) C(44) 1_555 1_555 1_555 107.55 yes C(26) C(27) C(40) 1_555 1_555 1_555 118.97 yes C(40) C(27) C(44) 1_555 1_555 1_555 105.46 yes C(8) C(28) C(29) 1_555 1_555 1_555 119.95(3) yes C(8) C(28) C(33) 1_555 1_555 1_555 121.52(3) yes C(29) C(28) C(33) 1_555 1_555 1_555 118.48(3) yes C(28) C(29) C(30) 1_555 1_555 1_555 120.96(3) yes C(29) C(30) C(31) 1_555 1_555 1_555 120.01(4) yes C(30) C(31) C(32) 1_555 1_555 1_555 119.40(4) yes C(31) C(32) C(33) 1_555 1_555 1_555 120.36(4) yes C(28) C(33) C(32) 1_555 1_555 1_555 120.77(3) yes C(6) C(40) C(23) 1_555 1_555 1_555 135.323(15) yes C(6) C(40) C(27) 1_555 1_555 1_555 112.096(15) yes C(6) C(40) C(41) 1_555 1_555 1_555 124.074(15) yes C(6) C(40) C(45) 1_555 1_555 1_555 117.414(15) yes C(23) C(40) C(27) 1_555 1_555 1_555 112.14 yes C(23) C(40) C(45) 1_555 1_555 1_555 107.05 yes C(27) C(40) C(41) 1_555 1_555 1_555 123.39 yes C(41) C(40) C(45) 1_555 1_555 1_555 118.33 yes C(22) C(41) C(24) 1_555 1_555 1_555 101.59 yes C(22) C(41) C(42) 1_555 1_555 1_555 114.63 yes C(24) C(41) C(40) 1_555 1_555 1_555 107.38 yes C(40) C(41) C(42) 1_555 1_555 1_555 120.51 yes C(23) C(42) C(25) 1_555 1_555 1_555 102.84 yes C(23) C(42) C(43) 1_555 1_555 1_555 107.89 yes C(25) C(42) C(41) 1_555 1_555 1_555 115.28 yes C(41) C(42) C(43) 1_555 1_555 1_555 120.32 yes C(26) C(43) C(42) 1_555 1_555 1_555 124.82 yes C(26) C(43) H(24) 1_555 1_555 1_555 154.65 yes C(26) C(43) H(25) 1_555 1_555 1_555 93.51 yes C(42) C(43) C(44) 1_555 1_555 1_555 119.56 yes C(42) C(43) H(25) 1_555 1_555 1_555 141.45 yes C(44) C(43) H(24) 1_555 1_555 1_555 149.47 yes C(44) C(43) H(25) 1_555 1_555 1_555 98.76 yes H(24) C(43) H(25) 1_555 1_555 1_555 110.88 yes C(27) C(44) C(43) 1_555 1_555 1_555 130.59 yes C(27) C(44) H(26) 1_555 1_555 1_555 99.15 yes C(43) C(44) C(45) 1_555 1_555 1_555 120.04 yes C(43) C(44) H(26) 1_555 1_555 1_555 130.18 yes C(45) C(44) H(26) 1_555 1_555 1_555 109.79 yes C(26) C(45) C(40) 1_555 1_555 1_555 134.78 yes C(26) C(45) H(27) 1_555 1_555 1_555 103.40 yes C(40) C(45) C(44) 1_555 1_555 1_555 121.20 yes C(40) C(45) H(27) 1_555 1_555 1_555 121.46 yes C(44) C(45) H(27) 1_555 1_555 1_555 116.93 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1_555 1_555 1.5035(4) yes C(1) C(8) 1_555 1_555 1.5023(4) yes C(1) C(9) 1_555 1_555 1.5049(5) yes C(2) C(3) 1_555 1_555 1.4658(4) yes C(2) C(8) 1_555 1_555 1.6495(5) yes C(2) C(10) 1_555 1_555 1.4924(4) yes C(3) C(4) 1_555 1_555 1.3529(4) yes C(4) C(5) 1_555 1_555 1.5186(4) yes C(4) C(16) 1_555 1_555 1.4760(4) yes C(5) C(6) 1_555 1_555 1.5170(5) yes C(5) C(9) 1_555 1_555 1.5381(5) yes C(6) C(7) 1_555 1_555 1.3491(5) yes C(6) C(22) 1_555 1_555 1.5022(3) yes C(6) C(40) 1_555 1_555 1.4487(3) yes C(7) C(8) 1_555 1_555 1.4646(4) yes C(8) C(28) 1_555 1_555 1.4925(4) yes C(10) C(11) 1_555 1_555 1.4006(4) yes C(10) C(15) 1_555 1_555 1.3946(4) yes C(11) C(12) 1_555 1_555 1.3912(4) yes C(12) C(13) 1_555 1_555 1.3930(5) yes C(13) C(14) 1_555 1_555 1.3868(5) yes C(14) C(15) 1_555 1_555 1.3927(4) yes C(16) C(17) 1_555 1_555 1.4010(3) yes C(16) C(21) 1_555 1_555 1.4022(4) yes C(17) C(18) 1_555 1_555 1.3927(4) yes C(18) C(19) 1_555 1_555 1.3911(4) yes C(19) C(20) 1_555 1_555 1.3947(4) yes C(20) C(21) 1_555 1_555 1.3885(4) yes C(22) C(23) 1_555 1_555 1.394700 yes C(22) C(27) 1_555 1_555 1.401944 yes C(23) C(24) 1_555 1_555 1.395048 yes C(24) C(25) 1_555 1_555 1.390596 yes C(24) C(41) 1_555 1_555 1.551685 yes C(25) C(26) 1_555 1_555 1.384398 yes C(26) C(27) 1_555 1_555 1.387936 yes C(28) C(29) 1_555 1_555 1.3993(4) yes C(28) C(33) 1_555 1_555 1.3923(4) yes C(29) C(30) 1_555 1_555 1.3930(5) yes C(30) C(31) 1_555 1_555 1.3926(6) yes C(31) C(32) 1_555 1_555 1.3918(6) yes C(32) C(33) 1_555 1_555 1.3937(5) yes C(40) C(41) 1_555 1_555 1.407801 yes C(40) C(45) 1_555 1_555 1.400372 yes C(41) C(42) 1_555 1_555 1.393549 yes C(42) C(43) 1_555 1_555 1.396994 yes C(43) C(44) 1_555 1_555 1.395704 yes C(44) C(45) 1_555 1_555 1.389406 yes H(9A) H(9B) 1_555 1_555 1.778491 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C(2) C(1) C(8) C(2) 1_555 1_555 1_555 1_555 0.00(10) yes C(8) C(1) C(2) C(3) 1_555 1_555 1_555 1_555 107.20(10) yes C(2) C(1) C(8) C(7) 1_555 1_555 1_555 1_555 -108.10(10) yes C(8) C(1) C(2) C(8) 1_555 1_555 1_555 1_555 0.00(10) yes C(8) C(1) C(2) C(10) 1_555 1_555 1_555 1_555 -101.60(10) yes C(2) C(1) C(8) C(28) 1_555 1_555 1_555 1_555 102.90(10) yes C(9) C(1) C(2) C(3) 1_555 1_555 1_555 1_555 -2.00(10) yes C(2) C(1) C(9) C(5) 1_555 1_555 1_555 1_555 39.50(10) yes C(9) C(1) C(2) C(8) 1_555 1_555 1_555 1_555 -109.20(10) yes C(9) C(1) C(2) C(10) 1_555 1_555 1_555 1_555 149.30(10) yes C(9) C(1) C(8) C(2) 1_555 1_555 1_555 1_555 108.40(10) yes C(8) C(1) C(9) C(5) 1_555 1_555 1_555 1_555 -35.90(10) yes C(9) C(1) C(8) C(7) 1_555 1_555 1_555 1_555 0.30(10) yes C(9) C(1) C(8) C(28) 1_555 1_555 1_555 1_555 -148.70(10) yes C(1) C(2) C(3) C(4) 1_555 1_555 1_555 1_555 -17.70(10) yes C(1) C(2) C(8) C(1) 1_555 1_555 1_555 1_555 0.00(10) yes C(1) C(2) C(8) C(7) 1_555 1_555 1_555 1_555 105.50(10) yes C(1) C(2) C(8) C(28) 1_555 1_555 1_555 1_555 -110.60(10) yes C(1) C(2) C(10) C(11) 1_555 1_555 1_555 1_555 165.60(10) yes C(1) C(2) C(10) C(15) 1_555 1_555 1_555 1_555 -15.40(10) yes C(3) C(2) C(8) C(1) 1_555 1_555 1_555 1_555 -105.10(10) yes C(8) C(2) C(3) C(4) 1_555 1_555 1_555 1_555 46.80(10) yes C(3) C(2) C(8) C(7) 1_555 1_555 1_555 1_555 0.40(10) yes C(3) C(2) C(8) C(28) 1_555 1_555 1_555 1_555 144.30(10) yes C(10) C(2) C(3) C(4) 1_555 1_555 1_555 1_555 -170.60(10) yes C(3) C(2) C(10) C(11) 1_555 1_555 1_555 1_555 -42.90(10) yes C(3) C(2) C(10) C(15) 1_555 1_555 1_555 1_555 136.20(10) yes C(10) C(2) C(8) C(1) 1_555 1_555 1_555 1_555 112.30(10) yes C(10) C(2) C(8) C(7) 1_555 1_555 1_555 1_555 -142.20(10) yes C(8) C(2) C(10) C(11) 1_555 1_555 1_555 1_555 100.60(10) yes C(8) C(2) C(10) C(15) 1_555 1_555 1_555 1_555 -80.40(10) yes C(10) C(2) C(8) C(28) 1_555 1_555 1_555 1_555 1.70(10) yes C(2) C(3) C(4) C(5) 1_555 1_555 1_555 1_555 -3.90(10) yes C(2) C(3) C(4) C(16) 1_555 1_555 1_555 1_555 -178.70(10) yes C(3) C(4) C(5) C(6) 1_555 1_555 1_555 1_555 -76.70(10) yes C(3) C(4) C(5) C(9) 1_555 1_555 1_555 1_555 42.20(10) yes C(3) C(4) C(16) C(17) 1_555 1_555 1_555 1_555 154.60(10) yes C(3) C(4) C(16) C(21) 1_555 1_555 1_555 1_555 -23.90(10) yes C(16) C(4) C(5) C(6) 1_555 1_555 1_555 1_555 98.10(10) yes C(16) C(4) C(5) C(9) 1_555 1_555 1_555 1_555 -142.90(10) yes C(5) C(4) C(16) C(17) 1_555 1_555 1_555 1_555 -20.00(10) yes C(5) C(4) C(16) C(21) 1_555 1_555 1_555 1_555 161.50(10) yes C(4) C(5) C(6) C(7) 1_555 1_555 1_555 1_555 75.40(10) yes C(4) C(5) C(6) C(22) 1_555 1_555 1_555 1_555 -101.80(10) yes C(4) C(5) C(6) C(40) 1_555 1_555 1_555 1_555 -106.00(10) yes C(4) C(5) C(9) C(1) 1_555 1_555 1_555 1_555 -59.10(10) yes C(6) C(5) C(9) C(1) 1_555 1_555 1_555 1_555 56.60(10) yes C(9) C(5) C(6) C(7) 1_555 1_555 1_555 1_555 -42.50(10) yes C(9) C(5) C(6) C(22) 1_555 1_555 1_555 1_555 140.20(10) yes C(9) C(5) C(6) C(40) 1_555 1_555 1_555 1_555 136.10(10) yes C(5) C(6) C(7) C(8) 1_555 1_555 1_555 1_555 5.50(10) yes C(5) C(6) C(22) C(23) 1_555 1_555 1_555 1_555 -37.00(10) yes C(5) C(6) C(22) C(27) 1_555 1_555 1_555 1_555 144.00(10) yes C(5) C(6) C(22) C(41) 1_555 1_555 1_555 1_555 -37.20(10) yes C(5) C(6) C(40) C(23) 1_555 1_555 1_555 1_555 -39.80(10) yes C(5) C(6) C(40) C(27) 1_555 1_555 1_555 1_555 148.70(10) yes C(5) C(6) C(40) C(41) 1_555 1_555 1_555 1_555 -38.70(10) yes C(5) C(6) C(40) C(45) 1_555 1_555 1_555 1_555 146.40(10) yes C(22) C(6) C(7) C(8) 1_555 1_555 1_555 1_555 -177.00(10) yes C(7) C(6) C(22) C(23) 1_555 1_555 1_555 1_555 145.80(10) yes C(7) C(6) C(22) C(27) 1_555 1_555 1_555 1_555 -33.20(10) yes C(7) C(6) C(22) C(41) 1_555 1_555 1_555 1_555 145.50(10) yes C(40) C(6) C(7) C(8) 1_555 1_555 1_555 1_555 -172.90(10) yes C(7) C(6) C(40) C(23) 1_555 1_555 1_555 1_555 138.70(10) yes C(7) C(6) C(40) C(27) 1_555 1_555 1_555 1_555 -32.80(10) yes C(7) C(6) C(40) C(41) 1_555 1_555 1_555 1_555 139.80(10) yes C(7) C(6) C(40) C(45) 1_555 1_555 1_555 1_555 -35.20(10) yes C(40) C(6) C(22) C(23) 1_555 1_555 1_555 1_555 -12.50(10) yes C(22) C(6) C(40) C(23) 1_555 1_555 1_555 1_555 162.60(10) yes C(40) C(6) C(22) C(27) 1_555 1_555 1_555 1_555 168.50(10) yes C(22) C(6) C(40) C(27) 1_555 1_555 1_555 1_555 -8.90(10) yes C(40) C(6) C(22) C(41) 1_555 1_555 1_555 1_555 -12.70(10) yes C(22) C(6) C(40) C(41) 1_555 1_555 1_555 1_555 163.70(10) yes C(22) C(6) C(40) C(45) 1_555 1_555 1_555 1_555 -11.30(10) yes C(6) C(7) C(8) C(1) 1_555 1_555 1_555 1_555 16.80(10) yes C(6) C(7) C(8) C(2) 1_555 1_555 1_555 1_555 -48.40(10) yes C(6) C(7) C(8) C(28) 1_555 1_555 1_555 1_555 167.40(10) yes C(1) C(8) C(28) C(29) 1_555 1_555 1_555 1_555 -150.50(10) yes C(1) C(8) C(28) C(33) 1_555 1_555 1_555 1_555 32.10(10) yes C(2) C(8) C(28) C(29) 1_555 1_555 1_555 1_555 -85.40(10) yes C(2) C(8) C(28) C(33) 1_555 1_555 1_555 1_555 97.20(10) yes C(7) C(8) C(28) C(29) 1_555 1_555 1_555 1_555 59.80(10) yes C(7) C(8) C(28) C(33) 1_555 1_555 1_555 1_555 -117.60(10) yes C(2) C(10) C(11) C(12) 1_555 1_555 1_555 1_555 177.60(10) yes C(2) C(10) C(15) C(14) 1_555 1_555 1_555 1_555 -178.40(10) yes C(15) C(10) C(11) C(12) 1_555 1_555 1_555 1_555 -1.50(10) yes C(11) C(10) C(15) C(14) 1_555 1_555 1_555 1_555 0.60(10) yes C(10) C(11) C(12) C(13) 1_555 1_555 1_555 1_555 1.20(10) yes C(11) C(12) C(13) C(14) 1_555 1_555 1_555 1_555 -0.10(10) yes C(12) C(13) C(14) C(15) 1_555 1_555 1_555 1_555 -0.70(10) yes C(13) C(14) C(15) C(10) 1_555 1_555 1_555 1_555 0.50(10) yes C(4) C(16) C(17) C(18) 1_555 1_555 1_555 1_555 -177.10(10) yes C(4) C(16) C(21) C(20) 1_555 1_555 1_555 1_555 177.00(10) yes C(21) C(16) C(17) C(18) 1_555 1_555 1_555 1_555 1.40(10) yes C(17) C(16) C(21) C(20) 1_555 1_555 1_555 1_555 -1.50(10) yes C(16) C(17) C(18) C(19) 1_555 1_555 1_555 1_555 -0.30(10) yes C(17) C(18) C(19) C(20) 1_555 1_555 1_555 1_555 -0.70(10) yes C(18) C(19) C(20) C(21) 1_555 1_555 1_555 1_555 0.50(10) yes C(19) C(20) C(21) C(16) 1_555 1_555 1_555 1_555 0.60(10) yes C(6) C(22) C(23) C(24) 1_555 1_555 1_555 1_555 -177.90(10) yes C(6) C(22) C(23) C(40) 1_555 1_555 1_555 1_555 16.10(10) yes C(6) C(22) C(23) C(42) 1_555 1_555 1_555 1_555 -173.00(10) yes C(6) C(22) C(23) H(41) 1_555 1_555 1_555 1_555 0.90(10) yes C(6) C(22) C(27) C(26) 1_555 1_555 1_555 1_555 178.30(10) yes C(6) C(22) C(27) C(40) 1_555 1_555 1_555 1_555 -143.60(10) yes C(6) C(22) C(27) C(44) 1_555 1_555 1_555 1_555 177.90(10) yes C(6) C(22) C(41) C(24) 1_555 1_555 1_555 1_555 -178.60(10) yes C(6) C(22) C(41) C(40) 1_555 1_555 1_555 1_555 19.40(10) yes C(6) C(22) C(41) C(42) 1_555 1_555 1_555 1_555 -175.30(10) yes C(27) C(22) C(23) C(24) 1_555 1_555 1_555 1_555 1.1 yes C(23) C(22) C(27) C(26) 1_555 1_555 1_555 1_555 -0.7 yes C(27) C(22) C(23) C(40) 1_555 1_555 1_555 1_555 -164.9 yes C(23) C(22) C(27) C(40) 1_555 1_555 1_555 1_555 37.4 yes C(27) C(22) C(23) C(42) 1_555 1_555 1_555 1_555 6.1 yes C(23) C(22) C(27) C(44) 1_555 1_555 1_555 1_555 -1.1 yes C(27) C(22) C(23) H(41) 1_555 1_555 1_555 1_555 179.9 yes C(41) C(22) C(23) C(24) 1_555 1_555 1_555 1_555 -176.5 yes C(23) C(22) C(41) C(24) 1_555 1_555 1_555 1_555 2.8 yes C(41) C(22) C(23) C(40) 1_555 1_555 1_555 1_555 17.5 yes C(23) C(22) C(41) C(40) 1_555 1_555 1_555 1_555 -159.3 yes C(41) C(22) C(23) C(42) 1_555 1_555 1_555 1_555 -171.6 yes C(23) C(22) C(41) C(42) 1_555 1_555 1_555 1_555 6.0 yes C(41) C(22) C(23) H(41) 1_555 1_555 1_555 1_555 2.3 yes C(27) C(22) C(41) C(24) 1_555 1_555 1_555 1_555 0.1 yes C(41) C(22) C(27) C(26) 1_555 1_555 1_555 1_555 -0.3 yes C(41) C(22) C(27) C(40) 1_555 1_555 1_555 1_555 37.9 yes C(27) C(22) C(41) C(40) 1_555 1_555 1_555 1_555 -161.9 yes C(27) C(22) C(41) C(42) 1_555 1_555 1_555 1_555 3.4 yes C(41) C(22) C(27) C(44) 1_555 1_555 1_555 1_555 -0.6 yes C(22) C(23) C(24) C(25) 1_555 1_555 1_555 1_555 -0.4 yes C(22) C(23) C(24) C(41) 1_555 1_555 1_555 1_555 176.7 yes C(22) C(23) C(24) H(42) 1_555 1_555 1_555 1_555 174.1 yes C(22) C(23) C(40) C(6) 1_555 1_555 1_555 1_555 -159.10(10) yes C(22) C(23) C(40) C(27) 1_555 1_555 1_555 1_555 12.4 yes C(22) C(23) C(40) C(41) 1_555 1_555 1_555 1_555 -163.8 yes C(22) C(23) C(40) C(45) 1_555 1_555 1_555 1_555 15.2 yes C(22) C(23) C(42) C(25) 1_555 1_555 1_555 1_555 -7.2 yes C(22) C(23) C(42) C(41) 1_555 1_555 1_555 1_555 172.8 yes C(22) C(23) C(42) C(43) 1_555 1_555 1_555 1_555 -5.0 yes C(24) C(23) C(40) C(6) 1_555 1_555 1_555 1_555 -174.50(10) yes C(40) C(23) C(24) C(25) 1_555 1_555 1_555 1_555 2.1 yes C(24) C(23) C(40) C(27) 1_555 1_555 1_555 1_555 -3.0 yes C(40) C(23) C(24) C(41) 1_555 1_555 1_555 1_555 179.2 yes C(24) C(23) C(40) C(41) 1_555 1_555 1_555 1_555 -179.2 yes C(24) C(23) C(40) C(45) 1_555 1_555 1_555 1_555 -0.3 yes C(40) C(23) C(24) H(42) 1_555 1_555 1_555 1_555 176.6 yes C(42) C(23) C(24) C(25) 1_555 1_555 1_555 1_555 -167.7 yes C(24) C(23) C(42) C(25) 1_555 1_555 1_555 1_555 8.6 yes C(42) C(23) C(24) C(41) 1_555 1_555 1_555 1_555 9.4 yes C(24) C(23) C(42) C(41) 1_555 1_555 1_555 1_555 -171.4 yes C(24) C(23) C(42) C(43) 1_555 1_555 1_555 1_555 10.8 yes C(42) C(23) C(24) H(42) 1_555 1_555 1_555 1_555 6.8 yes H(41) C(23) C(24) C(25) 1_555 1_555 1_555 1_555 -179.2 yes H(41) C(23) C(24) C(41) 1_555 1_555 1_555 1_555 -2.0 yes H(41) C(23) C(24) H(42) 1_555 1_555 1_555 1_555 -4.7 yes C(42) C(23) C(40) C(6) 1_555 1_555 1_555 1_555 -169.90(10) yes C(40) C(23) C(42) C(25) 1_555 1_555 1_555 1_555 -5.0 yes C(42) C(23) C(40) C(27) 1_555 1_555 1_555 1_555 1.6 yes C(42) C(23) C(40) C(41) 1_555 1_555 1_555 1_555 -174.5 yes C(40) C(23) C(42) C(41) 1_555 1_555 1_555 1_555 175.0 yes C(40) C(23) C(42) C(43) 1_555 1_555 1_555 1_555 -2.8 yes C(42) C(23) C(40) C(45) 1_555 1_555 1_555 1_555 4.4 yes H(41) C(23) C(40) C(6) 1_555 1_555 1_555 1_555 6.60(10) yes H(41) C(23) C(40) C(27) 1_555 1_555 1_555 1_555 178.1 yes H(41) C(23) C(40) C(41) 1_555 1_555 1_555 1_555 1.9 yes H(41) C(23) C(40) C(45) 1_555 1_555 1_555 1_555 -179.1 yes H(41) C(23) C(42) C(25) 1_555 1_555 1_555 1_555 178.4 yes H(41) C(23) C(42) C(41) 1_555 1_555 1_555 1_555 -1.5 yes H(41) C(23) C(42) C(43) 1_555 1_555 1_555 1_555 -179.3 yes C(23) C(24) C(25) C(26) 1_555 1_555 1_555 1_555 -0.8 yes C(23) C(24) C(25) C(42) 1_555 1_555 1_555 1_555 125.8 yes C(23) C(24) C(25) H(44) 1_555 1_555 1_555 1_555 -0.5 yes C(23) C(24) C(41) C(22) 1_555 1_555 1_555 1_555 -2.5 yes C(23) C(24) C(41) C(40) 1_555 1_555 1_555 1_555 -0.6 yes C(23) C(24) C(41) C(42) 1_555 1_555 1_555 1_555 -169.7 yes C(25) C(24) C(41) C(22) 1_555 1_555 1_555 1_555 0.7 yes C(41) C(24) C(25) C(26) 1_555 1_555 1_555 1_555 -1.4 yes C(25) C(24) C(41) C(40) 1_555 1_555 1_555 1_555 2.7 yes C(41) C(24) C(25) C(42) 1_555 1_555 1_555 1_555 125.1 yes C(25) C(24) C(41) C(42) 1_555 1_555 1_555 1_555 -166.4 yes C(41) C(24) C(25) H(44) 1_555 1_555 1_555 1_555 -1.1 yes H(42) C(24) C(25) C(26) 1_555 1_555 1_555 1_555 -173.4 yes H(42) C(24) C(25) C(42) 1_555 1_555 1_555 1_555 -46.8 yes H(42) C(24) C(25) H(44) 1_555 1_555 1_555 1_555 -173.1 yes H(42) C(24) C(41) C(22) 1_555 1_555 1_555 1_555 174.9 yes H(42) C(24) C(41) C(40) 1_555 1_555 1_555 1_555 176.9 yes H(42) C(24) C(41) C(42) 1_555 1_555 1_555 1_555 7.7 yes C(24) C(25) C(26) C(27) 1_555 1_555 1_555 1_555 1.2 yes C(24) C(25) C(26) C(43) 1_555 1_555 1_555 1_555 16.4 yes C(24) C(25) C(26) C(45) 1_555 1_555 1_555 1_555 -1.8 yes C(24) C(25) C(42) C(23) 1_555 1_555 1_555 1_555 -50.2 yes C(24) C(25) C(42) C(41) 1_555 1_555 1_555 1_555 -50.2 yes C(24) C(25) C(42) C(43) 1_555 1_555 1_555 1_555 152.5 yes C(26) C(25) C(42) C(23) 1_555 1_555 1_555 1_555 4.6 yes C(42) C(25) C(26) C(27) 1_555 1_555 1_555 1_555 -1.7 yes C(26) C(25) C(42) C(41) 1_555 1_555 1_555 1_555 4.6 yes C(42) C(25) C(26) C(43) 1_555 1_555 1_555 1_555 13.6 yes C(26) C(25) C(42) C(43) 1_555 1_555 1_555 1_555 -152.7 yes C(42) C(25) C(26) C(45) 1_555 1_555 1_555 1_555 -4.6 yes H(44) C(25) C(26) C(27) 1_555 1_555 1_555 1_555 -178.5 yes H(44) C(25) C(26) C(43) 1_555 1_555 1_555 1_555 -163.2 yes H(44) C(25) C(26) C(45) 1_555 1_555 1_555 1_555 178.6 yes H(44) C(25) C(42) C(23) 1_555 1_555 1_555 1_555 7.5 yes H(44) C(25) C(42) C(41) 1_555 1_555 1_555 1_555 7.5 yes H(44) C(25) C(42) C(43) 1_555 1_555 1_555 1_555 -149.8 yes C(25) C(26) C(27) C(22) 1_555 1_555 1_555 1_555 -0.4 yes C(25) C(26) C(27) C(40) 1_555 1_555 1_555 1_555 -2.3 yes C(25) C(26) C(27) C(44) 1_555 1_555 1_555 1_555 1.2 yes C(25) C(26) C(43) C(42) 1_555 1_555 1_555 1_555 -162.0 yes C(25) C(26) C(43) C(44) 1_555 1_555 1_555 1_555 -162.4 yes C(25) C(26) C(43) H(24) 1_555 1_555 1_555 1_555 -150.8 yes C(25) C(26) C(43) H(25) 1_555 1_555 1_555 1_555 13.6 yes C(25) C(26) C(45) C(40) 1_555 1_555 1_555 1_555 4.5 yes C(25) C(26) C(45) C(44) 1_555 1_555 1_555 1_555 2.8 yes C(25) C(26) C(45) H(27) 1_555 1_555 1_555 1_555 177.4 yes C(43) C(26) C(27) C(22) 1_555 1_555 1_555 1_555 -2.9 yes C(43) C(26) C(27) C(40) 1_555 1_555 1_555 1_555 -4.8 yes C(27) C(26) C(43) C(42) 1_555 1_555 1_555 1_555 3.8 yes C(43) C(26) C(27) C(44) 1_555 1_555 1_555 1_555 -1.3 yes C(27) C(26) C(43) C(44) 1_555 1_555 1_555 1_555 3.5 yes C(27) C(26) C(43) H(24) 1_555 1_555 1_555 1_555 15.0 yes C(27) C(26) C(43) H(25) 1_555 1_555 1_555 1_555 179.4 yes C(45) C(26) C(27) C(22) 1_555 1_555 1_555 1_555 14.2 yes C(45) C(26) C(27) C(40) 1_555 1_555 1_555 1_555 12.4 yes C(27) C(26) C(45) C(40) 1_555 1_555 1_555 1_555 -162.1 yes C(45) C(26) C(27) C(44) 1_555 1_555 1_555 1_555 15.8 yes C(27) C(26) C(45) C(44) 1_555 1_555 1_555 1_555 -163.9 yes C(27) C(26) C(45) H(27) 1_555 1_555 1_555 1_555 10.8 yes C(43) C(26) C(45) C(40) 1_555 1_555 1_555 1_555 1.7 yes C(45) C(26) C(43) C(42) 1_555 1_555 1_555 1_555 0.5 yes C(45) C(26) C(43) C(44) 1_555 1_555 1_555 1_555 0.1 yes C(43) C(26) C(45) C(44) 1_555 1_555 1_555 1_555 -0.1 yes C(45) C(26) C(43) H(24) 1_555 1_555 1_555 1_555 11.7 yes C(45) C(26) C(43) H(25) 1_555 1_555 1_555 1_555 176.1 yes C(43) C(26) C(45) H(27) 1_555 1_555 1_555 1_555 174.6 yes C(22) C(27) C(40) C(6) 1_555 1_555 1_555 1_555 33.80(10) yes C(22) C(27) C(40) C(23) 1_555 1_555 1_555 1_555 -139.7 yes C(22) C(27) C(40) C(41) 1_555 1_555 1_555 1_555 -138.8 yes C(22) C(27) C(40) C(45) 1_555 1_555 1_555 1_555 -167.5 yes C(22) C(27) C(44) C(43) 1_555 1_555 1_555 1_555 -3.4 yes C(22) C(27) C(44) C(45) 1_555 1_555 1_555 1_555 14.8 yes C(22) C(27) C(44) H(26) 1_555 1_555 1_555 1_555 179.6 yes C(26) C(27) C(40) C(6) 1_555 1_555 1_555 1_555 176.60(10) yes C(26) C(27) C(40) C(23) 1_555 1_555 1_555 1_555 3.1 yes C(26) C(27) C(40) C(41) 1_555 1_555 1_555 1_555 4.0 yes C(26) C(27) C(40) C(45) 1_555 1_555 1_555 1_555 -24.7 yes C(26) C(27) C(44) C(43) 1_555 1_555 1_555 1_555 178.0 yes C(26) C(27) C(44) C(45) 1_555 1_555 1_555 1_555 -163.8 yes C(26) C(27) C(44) H(26) 1_555 1_555 1_555 1_555 1.0 yes C(44) C(27) C(40) C(6) 1_555 1_555 1_555 1_555 175.80(10) yes C(44) C(27) C(40) C(23) 1_555 1_555 1_555 1_555 2.3 yes C(44) C(27) C(40) C(41) 1_555 1_555 1_555 1_555 3.1 yes C(40) C(27) C(44) C(43) 1_555 1_555 1_555 1_555 -5.1 yes C(44) C(27) C(40) C(45) 1_555 1_555 1_555 1_555 -25.5 yes C(40) C(27) C(44) C(45) 1_555 1_555 1_555 1_555 13.1 yes C(40) C(27) C(44) H(26) 1_555 1_555 1_555 1_555 177.9 yes C(8) C(28) C(29) C(30) 1_555 1_555 1_555 1_555 -177.50(10) yes C(8) C(28) C(33) C(32) 1_555 1_555 1_555 1_555 178.40(10) yes C(33) C(28) C(29) C(30) 1_555 1_555 1_555 1_555 0.00(10) yes C(29) C(28) C(33) C(32) 1_555 1_555 1_555 1_555 0.90(10) yes C(28) C(29) C(30) C(31) 1_555 1_555 1_555 1_555 -0.80(10) yes C(29) C(30) C(31) C(32) 1_555 1_555 1_555 1_555 0.70(10) yes C(30) C(31) C(32) C(33) 1_555 1_555 1_555 1_555 0.10(10) yes C(31) C(32) C(33) C(28) 1_555 1_555 1_555 1_555 -1.00(10) yes C(6) C(40) C(41) C(22) 1_555 1_555 1_555 1_555 -157.00(10) yes C(6) C(40) C(41) C(24) 1_555 1_555 1_555 1_555 -175.40(10) yes C(6) C(40) C(41) C(42) 1_555 1_555 1_555 1_555 -172.50(10) yes C(6) C(40) C(45) C(26) 1_555 1_555 1_555 1_555 172.00(10) yes C(6) C(40) C(45) C(44) 1_555 1_555 1_555 1_555 172.50(10) yes C(6) C(40) C(45) H(27) 1_555 1_555 1_555 1_555 0.10(10) yes C(23) C(40) C(41) C(22) 1_555 1_555 1_555 1_555 19.0 yes C(23) C(40) C(41) C(24) 1_555 1_555 1_555 1_555 0.6 yes C(23) C(40) C(41) C(42) 1_555 1_555 1_555 1_555 3.5 yes C(23) C(40) C(45) C(26) 1_555 1_555 1_555 1_555 -3.4 yes C(23) C(40) C(45) C(44) 1_555 1_555 1_555 1_555 -3.0 yes C(23) C(40) C(45) H(27) 1_555 1_555 1_555 1_555 -175.4 yes C(27) C(40) C(41) C(22) 1_555 1_555 1_555 1_555 14.8 yes C(27) C(40) C(41) C(24) 1_555 1_555 1_555 1_555 -3.7 yes C(27) C(40) C(41) C(42) 1_555 1_555 1_555 1_555 -0.8 yes C(27) C(40) C(45) C(26) 1_555 1_555 1_555 1_555 149.7 yes C(27) C(40) C(45) C(44) 1_555 1_555 1_555 1_555 150.2 yes C(27) C(40) C(45) H(27) 1_555 1_555 1_555 1_555 -22.2 yes C(45) C(40) C(41) C(22) 1_555 1_555 1_555 1_555 17.9 yes C(45) C(40) C(41) C(24) 1_555 1_555 1_555 1_555 -0.5 yes C(41) C(40) C(45) C(26) 1_555 1_555 1_555 1_555 -3.2 yes C(45) C(40) C(41) C(42) 1_555 1_555 1_555 1_555 2.4 yes C(41) C(40) C(45) C(44) 1_555 1_555 1_555 1_555 -2.7 yes C(41) C(40) C(45) H(27) 1_555 1_555 1_555 1_555 -175.2 yes C(22) C(41) C(42) C(23) 1_555 1_555 1_555 1_555 -4.8 yes C(22) C(41) C(42) C(25) 1_555 1_555 1_555 1_555 -4.8 yes C(22) C(41) C(42) C(43) 1_555 1_555 1_555 1_555 -2.4 yes C(24) C(41) C(42) C(23) 1_555 1_555 1_555 1_555 9.0 yes C(24) C(41) C(42) C(25) 1_555 1_555 1_555 1_555 9.0 yes C(24) C(41) C(42) C(43) 1_555 1_555 1_555 1_555 11.4 yes C(40) C(41) C(42) C(23) 1_555 1_555 1_555 1_555 -3.0 yes C(40) C(41) C(42) C(25) 1_555 1_555 1_555 1_555 -3.0 yes C(40) C(41) C(42) C(43) 1_555 1_555 1_555 1_555 -0.6 yes C(23) C(42) C(43) C(26) 1_555 1_555 1_555 1_555 -0.3 yes C(23) C(42) C(43) C(44) 1_555 1_555 1_555 1_555 -0.3 yes C(23) C(42) C(43) H(24) 1_555 1_555 1_555 1_555 -170.9 yes C(23) C(42) C(43) H(25) 1_555 1_555 1_555 1_555 -173.3 yes C(25) C(42) C(43) C(26) 1_555 1_555 1_555 1_555 23.0 yes C(25) C(42) C(43) C(44) 1_555 1_555 1_555 1_555 23.0 yes C(25) C(42) C(43) H(24) 1_555 1_555 1_555 1_555 -147.6 yes C(25) C(42) C(43) H(25) 1_555 1_555 1_555 1_555 -150.0 yes C(41) C(42) C(43) C(26) 1_555 1_555 1_555 1_555 -0.9 yes C(41) C(42) C(43) C(44) 1_555 1_555 1_555 1_555 -0.9 yes C(41) C(42) C(43) H(24) 1_555 1_555 1_555 1_555 -171.5 yes C(41) C(42) C(43) H(25) 1_555 1_555 1_555 1_555 -173.8 yes C(26) C(43) C(44) C(27) 1_555 1_555 1_555 1_555 -175.9 yes C(26) C(43) C(44) C(45) 1_555 1_555 1_555 1_555 -179.8 yes C(26) C(43) C(44) H(26) 1_555 1_555 1_555 1_555 0.3 yes C(42) C(43) C(44) C(27) 1_555 1_555 1_555 1_555 4.4 yes C(42) C(43) C(44) C(45) 1_555 1_555 1_555 1_555 0.5 yes C(42) C(43) C(44) H(26) 1_555 1_555 1_555 1_555 -179.4 yes H(24) C(43) C(44) C(27) 1_555 1_555 1_555 1_555 13.8 yes H(24) C(43) C(44) C(45) 1_555 1_555 1_555 1_555 9.9 yes H(24) C(43) C(44) H(26) 1_555 1_555 1_555 1_555 -170.0 yes H(25) C(43) C(44) C(27) 1_555 1_555 1_555 1_555 -180.0 yes H(25) C(43) C(44) C(45) 1_555 1_555 1_555 1_555 176.1 yes H(25) C(43) C(44) H(26) 1_555 1_555 1_555 1_555 -3.9 yes C(27) C(44) C(45) C(26) 1_555 1_555 1_555 1_555 15.8 yes C(27) C(44) C(45) C(40) 1_555 1_555 1_555 1_555 -162.8 yes C(27) C(44) C(45) H(27) 1_555 1_555 1_555 1_555 10.0 yes C(43) C(44) C(45) C(26) 1_555 1_555 1_555 1_555 179.9 yes C(43) C(44) C(45) C(40) 1_555 1_555 1_555 1_555 1.3 yes C(43) C(44) C(45) H(27) 1_555 1_555 1_555 1_555 174.1 yes H(26) C(44) C(45) C(26) 1_555 1_555 1_555 1_555 -0.2 yes H(26) C(44) C(45) C(40) 1_555 1_555 1_555 1_555 -178.7 yes H(26) C(44) C(45) H(27) 1_555 1_555 1_555 1_555 -6.0 yes