#------------------------------------------------------------------------------ #$Date: 2020-02-04 02:36:53 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247506 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557215.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_1557215 loop_ _publ_author_name 'Li, Ye-Xin' 'Chen, You-Gui' 'Yu, Zhen-Feng' 'Yang, Xiao-Feng' 'Nie, Yong' 'Cui, Yu' 'Sun, Guo-Xin' _publ_section_title ; Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.9b11180 _journal_year 2020 _chemical_formula_sum 'C29 H21 N' _chemical_formula_weight 383.47 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 90.172(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5332(10) _cell_length_b 11.857(2) _cell_length_c 31.179(6) _cell_measurement_reflns_used 3927 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.46 _cell_measurement_theta_min 2.61 _cell_volume 2045.6(6) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _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 0.0436 _diffrn_reflns_av_unetI/netI 0.0409 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 18605 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.497 _diffrn_reflns_theta_min 1.837 _exptl_absorpt_coefficient_mu 0.072 _exptl_crystal_colour rodlike _exptl_crystal_density_diffrn 1.245 _exptl_crystal_description white _exptl_crystal_F_000 808 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.160 _refine_diff_density_min -0.154 _refine_diff_density_rms 0.037 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 271 _refine_ls_number_reflns 4660 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0500 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1423 _refine_ls_wR_factor_ref 0.1664 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3117 _reflns_number_total 4660 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp9b11180_si_004.cif _cod_data_source_block YZF3733_0m_a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557215 _shelx_shelxl_version_number 2016/6 _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_res_file ; TITL YZF3733_0m_a.res in P2(1)/c YZF3733_0m_a.res created by SHELXL-2016/6 at 10:16:19 on 28-Feb-2019 REM Old TITL YZF3733_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.156, Rweak 0.005, Alpha 0.025, Orientation as input REM Formula found by SHELXT: C30 CELL 0.71073 5.5332 11.8573 31.1787 90.000 90.172 90.000 ZERR 4.000 0.0010 0.0021 0.0056 0.000 0.003 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N UNIT 116 84 4 ACTA TEMP 23.000 L.S. 10 BOND $H LIST 4 FMAP 2 PLAN 20 WGHT 0.100000 FVAR 0.64531 N1 3 0.438615 0.250657 0.549137 11.00000 0.06335 0.09373 = 0.05660 0.01719 -0.00922 0.00777 C1 1 0.388191 0.902562 0.313224 11.00000 0.03740 0.03383 = 0.03420 0.00931 -0.00415 -0.00158 C2 1 0.546314 0.898336 0.277779 11.00000 0.03871 0.03921 = 0.03321 0.01101 -0.00405 0.00185 C3 1 0.531195 0.813320 0.245720 11.00000 0.04887 0.05431 = 0.03854 0.00444 -0.00095 -0.00288 AFIX 43 H3 2 0.410589 0.758904 0.247485 11.00000 -1.20000 AFIX 0 C4 1 0.689636 0.810151 0.212583 11.00000 0.06170 0.07236 = 0.03710 -0.00175 0.00178 0.00471 AFIX 43 H4 2 0.675984 0.753663 0.192025 11.00000 -1.20000 AFIX 0 C5 1 0.874040 0.891083 0.208921 11.00000 0.05540 0.08560 = 0.03827 0.01315 0.01102 0.00638 AFIX 43 H5 2 0.980223 0.888182 0.185882 11.00000 -1.20000 AFIX 0 C6 1 0.897603 0.972834 0.238647 11.00000 0.04735 0.06591 = 0.04467 0.01999 0.00478 -0.00339 AFIX 43 H6 2 1.020952 1.025626 0.235985 11.00000 -1.20000 AFIX 0 C7 1 0.736185 0.979642 0.274148 11.00000 0.04019 0.04561 = 0.03870 0.01635 -0.00062 0.00108 C8 1 0.765963 1.060653 0.305892 11.00000 0.04203 0.04365 = 0.05307 0.01163 -0.00179 -0.00983 AFIX 43 H8 2 0.893667 1.111349 0.303866 11.00000 -1.20000 AFIX 0 C9 1 0.610424 1.067875 0.340476 11.00000 0.04300 0.03593 = 0.04515 0.00728 -0.00469 -0.00339 C10 1 0.638826 1.152022 0.372751 11.00000 0.05650 0.04509 = 0.06527 -0.00299 -0.00430 -0.01203 AFIX 43 H10 2 0.770559 1.200617 0.371546 11.00000 -1.20000 AFIX 0 C11 1 0.479354 1.162527 0.404829 11.00000 0.07353 0.05199 = 0.05726 -0.01511 -0.00063 -0.00652 AFIX 43 H11 2 0.501975 1.217706 0.425656 11.00000 -1.20000 AFIX 0 C12 1 0.278057 1.090355 0.407063 11.00000 0.06388 0.05434 = 0.04805 -0.00610 0.00932 -0.00301 AFIX 43 H12 2 0.165381 1.099873 0.428837 11.00000 -1.20000 AFIX 0 C13 1 0.246591 1.006901 0.377736 11.00000 0.04809 0.04238 = 0.04478 0.00196 0.00389 -0.00358 AFIX 43 H13 2 0.112581 0.959927 0.379898 11.00000 -1.20000 AFIX 0 C14 1 0.413550 0.989669 0.343836 11.00000 0.03864 0.03477 = 0.03761 0.00862 -0.00332 -0.00018 C15 1 0.203416 0.813858 0.318595 11.00000 0.03785 0.03885 = 0.03420 0.00236 -0.00187 -0.00311 AFIX 43 H15 2 0.098025 0.800217 0.295889 11.00000 -1.20000 AFIX 0 C16 1 0.178821 0.752430 0.353911 11.00000 0.03979 0.03592 = 0.03597 0.00249 -0.00176 -0.00351 AFIX 43 H16 2 0.283642 0.768585 0.376459 11.00000 -1.20000 AFIX 0 C17 1 0.003138 0.661624 0.361018 11.00000 0.03654 0.03343 = 0.03075 -0.00006 0.00245 -0.00022 C18 1 0.045185 0.585348 0.394004 11.00000 0.03977 0.03904 = 0.03057 0.00042 -0.00174 -0.00506 AFIX 43 H18 2 0.180733 0.594769 0.411345 11.00000 -1.20000 AFIX 0 C19 1 -0.110268 0.494817 0.401906 11.00000 0.04298 0.03591 = 0.03151 -0.00180 0.00524 -0.00298 C20 1 -0.315159 0.484585 0.376119 11.00000 0.03971 0.04058 = 0.04577 -0.00097 0.00367 -0.00776 AFIX 43 H20 2 -0.422837 0.425722 0.380903 11.00000 -1.20000 AFIX 0 C21 1 -0.360450 0.560665 0.343561 11.00000 0.03690 0.04638 = 0.04630 -0.00059 -0.00507 -0.00242 AFIX 43 H21 2 -0.497857 0.552526 0.326591 11.00000 -1.20000 AFIX 0 C22 1 -0.203722 0.648384 0.336065 11.00000 0.04045 0.03842 = 0.03724 0.00453 -0.00108 0.00334 AFIX 43 H22 2 -0.236290 0.699325 0.314116 11.00000 -1.20000 AFIX 0 C23 1 -0.064992 0.411543 0.435562 11.00000 0.05063 0.04259 = 0.03808 0.00456 0.00262 -0.01231 AFIX 43 H23 2 -0.183747 0.356869 0.439136 11.00000 -1.20000 AFIX 0 C24 1 0.121687 0.404270 0.461298 11.00000 0.05081 0.04308 = 0.04299 0.00359 0.00298 -0.01162 AFIX 43 H24 2 0.239812 0.459427 0.458160 11.00000 -1.20000 AFIX 0 C25 1 0.165963 0.318987 0.494559 11.00000 0.04754 0.04586 = 0.03195 0.00005 0.00376 0.00117 C26 1 0.010768 0.231345 0.503751 11.00000 0.05494 0.05808 = 0.04186 0.00997 -0.00173 -0.00582 AFIX 43 H26 2 -0.133396 0.223911 0.488602 11.00000 -1.20000 AFIX 0 C27 1 0.068619 0.155434 0.535091 11.00000 0.07305 0.06954 = 0.05628 0.02475 0.00426 -0.00780 AFIX 43 H27 2 -0.035680 0.096452 0.541667 11.00000 -1.20000 AFIX 0 C28 1 0.283619 0.167780 0.556720 11.00000 0.07828 0.08567 = 0.05214 0.02703 0.00260 0.01470 AFIX 43 H28 2 0.322528 0.115256 0.577790 11.00000 -1.20000 AFIX 0 C29 1 0.375155 0.322777 0.518709 11.00000 0.05612 0.06783 = 0.05208 0.00828 -0.00627 -0.00470 AFIX 43 H29 2 0.481687 0.381570 0.513079 11.00000 -1.20000 AFIX 0 HKLF 4 REM YZF3733_0m_a.res in P2(1)/c REM R1 = 0.0500 for 3117 Fo > 4sig(Fo) and 0.0824 for all 4660 data REM 271 parameters refined using 0 restraints END WGHT 0.0684 0.2772 REM Highest difference peak 0.160, deepest hole -0.154, 1-sigma level 0.037 Q1 1 0.2133 0.1330 0.5321 11.00000 0.05 0.16 Q2 1 0.5641 1.0002 0.3480 11.00000 0.05 0.16 Q3 1 -0.0044 0.5212 0.3896 11.00000 0.05 0.16 Q4 1 0.5870 0.9656 0.2700 11.00000 0.05 0.16 Q5 1 0.3459 0.8477 0.3205 11.00000 0.05 0.15 Q6 1 0.4306 0.9298 0.3318 11.00000 0.05 0.15 Q7 1 0.2641 0.8878 0.3126 11.00000 0.05 0.15 Q8 1 0.1749 0.7591 0.2873 11.00000 0.05 0.14 Q9 1 0.6901 0.9159 0.2823 11.00000 0.05 0.14 Q10 1 -0.1591 0.6857 0.3581 11.00000 0.05 0.14 Q11 1 0.4484 0.1781 0.5412 11.00000 0.05 0.13 Q12 1 0.0570 0.3059 0.5076 11.00000 0.05 0.13 Q13 1 0.1257 0.8182 0.3434 11.00000 0.05 0.13 Q14 1 0.3343 0.0647 0.5633 11.00000 0.05 0.13 Q15 1 -0.1724 0.2677 0.4992 11.00000 0.05 0.13 Q16 1 0.3608 0.7397 0.3714 11.00000 0.05 0.13 Q17 1 0.8360 1.1626 0.3734 11.00000 0.05 0.13 Q18 1 0.0979 0.7031 0.3529 11.00000 0.05 0.13 Q19 1 -0.0554 0.6280 0.3413 11.00000 0.05 0.13 Q20 1 0.4727 1.0622 0.3354 11.00000 0.05 0.13 ; _shelx_res_checksum 6745 _shelx_hkl_file ; 1 0 0 0.40 0.50 1 0 0 0.60 0.50 1 0 0 -0.30 0.40 2 0 0 1.60 0.90 2 0 0 3.40 1.00 2 0 0 3.60 1.10 3 0 0 7.00 1.80 3 0 0 6.50 1.50 3 0 0 5.10 1.40 4 0 0 3.70 1.60 4 0 0 3.00 1.70 4 0 0 3.60 1.70 5 0 0 23.10 4.00 5 0 0 26.70 4.00 5 0 0 26.30 3.50 6 0 0 4.80 2.90 1 -1 0 1082.09 43.90 1 -1 0 1056.89 44.30 1 -1 0 1059.49 44.20 -1 -1 0 1086.79 44.20 1 1 0 1014.10 44.20 1 1 0 977.30 43.90 2 -1 0 148.79 7.00 2 -1 0 153.48 7.30 2 -1 0 142.89 7.50 2 1 0 152.18 7.50 2 1 0 149.49 7.40 3 -1 0 58.99 4.00 3 -1 0 61.39 4.40 3 -1 0 59.99 3.70 3 1 0 55.29 4.00 3 1 0 64.19 4.40 4 -1 0 -0.90 1.10 4 -1 0 0.20 1.40 4 -1 0 -0.30 1.10 4 1 0 0.00 1.30 4 1 0 1.60 1.40 4 1 0 0.30 1.00 5 -1 0 4.30 2.80 5 -1 0 9.90 3.00 -5 1 0 10.80 2.80 5 1 0 10.30 2.90 5 1 0 9.00 2.20 -5 1 0 11.50 2.60 5 1 0 6.90 2.50 6 -1 0 86.49 8.10 -6 1 0 101.99 7.20 -6 1 0 104.39 7.50 6 1 0 90.89 7.70 0 -2 0 260.27 11.70 0 2 0 281.07 11.60 -1 -2 0 65.39 3.40 1 -2 0 68.09 3.60 -1 2 0 63.29 3.40 1 2 0 68.69 3.20 1 2 0 65.79 3.60 2 -2 0 268.37 12.90 -2 -2 0 271.47 12.70 2 -2 0 278.07 12.70 2 -2 0 270.37 12.10 2 2 0 290.37 12.30 2 2 0 272.07 12.80 -3 -2 0 137.89 7.60 3 -2 0 143.39 7.00 3 -2 0 142.89 7.60 3 -2 0 136.59 7.90 3 2 0 135.79 7.10 3 2 0 144.99 7.70 -4 -2 0 78.99 5.70 4 -2 0 86.29 6.10 4 -2 0 79.99 5.10 -4 2 0 80.19 5.40 4 2 0 78.59 5.80 4 2 0 78.89 5.10 -4 2 0 88.79 5.80 5 -2 0 97.79 7.50 -5 -2 0 97.19 7.10 -5 2 0 97.79 6.60 -5 2 0 96.29 6.90 5 2 0 89.19 7.10 6 -2 0 144.09 10.40 -6 -2 0 136.69 9.90 -6 2 0 140.69 9.10 -6 2 0 156.88 9.70 6 2 0 142.99 9.90 0 -3 0 0.00 0.50 0 3 0 0.90 0.60 0 3 0 0.70 0.50 1 -3 0 95.09 5.00 -1 -3 0 101.49 4.90 -1 3 0 92.39 4.90 1 3 0 101.69 5.10 -1 3 0 97.29 4.90 1 3 0 97.49 4.50 -2 -3 0 760.12 31.90 2 -3 0 748.83 32.30 -2 3 0 732.13 31.10 -2 3 0 709.43 31.80 -2 3 0 735.63 32.00 2 3 0 734.43 32.20 2 3 0 736.73 31.50 -3 -3 0 234.68 11.70 3 -3 0 241.58 12.20 -3 3 0 245.88 11.60 3 3 0 233.08 11.90 -3 3 0 245.78 10.80 3 3 0 227.18 11.10 -3 3 0 232.18 11.60 4 -3 0 22.30 3.60 -4 -3 0 22.60 3.20 4 3 0 20.00 2.60 4 3 0 18.90 3.20 -4 3 0 21.20 3.20 -4 3 0 21.40 3.00 5 -3 0 49.70 5.90 -5 -3 0 41.90 5.00 -5 3 0 49.99 5.40 5 3 0 42.50 5.40 -5 3 0 48.40 4.90 6 -3 0 53.09 6.90 -6 -3 0 32.40 5.10 -6 3 0 38.90 5.30 -6 3 0 35.30 4.70 6 3 0 43.80 6.00 7 -3 0 -0.30 3.30 -7 3 0 -2.90 2.70 7 3 0 2.80 3.80 -7 3 0 -0.50 2.70 0 -4 0 47.10 2.80 0 4 0 51.09 2.80 0 4 0 47.40 2.70 1 -4 0 57.99 3.50 -1 -4 0 56.69 3.30 -1 4 0 54.19 3.30 -1 4 0 56.59 3.30 1 4 0 54.19 3.50 -1 4 0 54.69 2.70 1 4 0 56.79 2.90 2 -4 0 234.48 11.60 -2 -4 0 235.08 11.10 2 4 0 233.88 10.70 -2 4 0 227.38 11.20 -2 4 0 237.18 11.10 2 4 0 241.78 11.50 -3 -4 0 0.30 1.10 3 -4 0 -0.50 1.10 -3 4 0 1.40 1.30 -3 4 0 -1.80 1.10 3 4 0 1.00 0.90 -3 4 0 -0.50 0.60 3 4 0 -0.40 1.30 -4 -4 0 3.10 1.70 4 -4 0 1.40 1.90 -4 4 0 2.10 1.80 4 4 0 2.30 2.10 -4 4 0 6.80 2.30 5 -4 0 0.60 2.20 -5 -4 0 1.80 2.10 5 4 0 7.40 2.90 -5 4 0 4.70 2.30 -5 4 0 4.80 2.50 6 -4 0 8.10 3.50 -6 -4 0 -0.30 2.40 6 4 0 5.10 3.40 -6 4 0 5.50 2.60 -6 4 0 7.50 3.10 0 -5 0 0.20 0.70 0 5 0 -0.10 0.70 0 5 0 -0.50 0.60 -1 -5 0 468.45 20.50 1 -5 0 421.76 20.60 1 5 0 470.25 20.10 -1 5 0 461.85 19.80 -1 5 0 477.35 20.60 1 5 0 474.45 20.80 -1 5 0 486.95 20.50 -2 -5 0 142.39 7.20 2 -5 0 134.29 7.60 -2 5 0 142.89 7.20 -2 5 0 136.59 7.30 2 5 0 136.09 7.60 2 5 0 134.99 6.70 -3 -5 0 -1.10 1.00 3 -5 0 0.60 1.40 3 5 0 0.00 0.90 3 5 0 0.20 1.50 -3 5 0 1.40 1.50 -3 5 0 -0.90 1.20 4 -5 0 38.80 5.00 -4 -5 0 34.00 3.80 4 5 0 35.80 4.70 -4 5 0 32.60 4.00 -4 5 0 35.80 4.30 5 -5 0 3.30 2.80 -5 -5 0 0.80 1.90 -5 5 0 -0.30 2.00 5 5 0 6.40 2.80 -5 5 0 2.70 2.10 6 -5 0 3.40 3.70 -6 5 0 1.40 2.80 -6 5 0 3.70 2.60 6 5 0 17.80 4.40 0 -6 0 142.79 7.40 0 6 0 140.29 7.10 0 6 0 155.58 7.20 -1 -6 0 11.10 1.80 1 -6 0 12.40 1.90 1 6 0 12.60 2.00 -1 6 0 10.30 1.20 1 6 0 10.20 1.30 -1 6 0 8.80 1.60 -1 6 0 10.50 1.60 2 -6 0 201.28 10.50 -2 -6 0 188.88 9.80 -2 6 0 200.68 9.90 -2 6 0 194.88 10.00 2 6 0 206.08 9.40 2 6 0 205.08 10.40 -3 -6 0 1.10 1.50 3 -6 0 1.10 1.70 3 6 0 2.40 1.80 -3 6 0 5.70 1.80 -3 6 0 1.80 1.40 -4 -6 0 20.80 3.20 4 -6 0 31.00 4.50 4 6 0 32.60 4.50 -4 6 0 25.60 3.70 -4 6 0 22.40 3.30 5 -6 0 2.60 2.90 -5 -6 0 6.70 2.40 -5 6 0 9.50 2.80 -5 6 0 5.80 2.90 5 6 0 7.20 3.30 6 -6 0 3.80 3.50 -6 6 0 7.60 3.00 6 6 0 5.70 3.70 -6 6 0 8.40 3.30 0 -7 0 0.10 1.00 0 7 0 0.00 0.80 0 7 0 0.70 0.90 1 -7 0 107.19 6.20 -1 -7 0 102.09 5.90 1 7 0 114.09 6.20 -1 7 0 93.89 5.10 -1 7 0 111.69 6.00 1 7 0 106.79 5.40 -2 -7 0 -0.90 1.10 2 -7 0 -1.80 1.10 2 7 0 0.60 0.80 -2 7 0 -0.50 1.10 -2 7 0 1.90 1.40 2 7 0 0.50 1.50 3 -7 0 -0.80 1.30 -3 -7 0 -1.00 1.30 -3 7 0 2.60 1.50 3 7 0 3.40 2.10 -3 7 0 0.10 1.50 4 -7 0 19.30 3.80 -4 -7 0 15.60 2.80 -4 7 0 15.90 3.00 4 7 0 12.50 3.50 -4 7 0 11.20 2.80 -5 -7 0 0.70 1.90 5 -7 0 1.40 2.60 -5 7 0 -0.60 2.20 5 7 0 2.20 2.80 -5 7 0 1.80 2.20 6 -7 0 24.00 5.90 6 7 0 13.30 4.30 -6 7 0 21.40 4.50 -6 7 0 11.10 3.40 0 -8 0 2.60 1.30 0 8 0 4.00 1.30 0 8 0 2.80 1.20 1 -8 0 28.60 3.20 -1 -8 0 32.50 3.30 -1 8 0 34.00 3.30 1 8 0 29.90 2.60 1 8 0 27.10 3.30 -2 -8 0 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6 -4 54.39 4.00 -2 6 -4 46.30 2.80 -3 -6 -4 4.00 1.40 3 -6 4 4.10 1.70 -3 6 -4 4.70 1.80 3 6 4 6.70 2.20 -3 6 -4 1.90 1.70 3 6 4 3.30 1.40 -4 -6 -4 66.69 4.80 4 -6 4 65.49 6.00 4 6 4 54.39 6.00 -4 6 -4 58.29 5.30 -4 6 -4 59.49 5.10 5 -6 4 -1.10 2.30 5 6 4 -0.20 2.40 -5 6 -4 1.40 2.40 -5 6 -4 3.70 2.30 6 -6 4 1.00 3.10 -6 6 -4 1.40 2.50 -6 6 -4 4.50 3.30 6 6 4 0.30 3.30 -6 -7 4 -0.50 2.40 6 -7 -4 3.30 3.70 -6 7 4 -2.00 2.50 6 7 -4 1.70 3.10 -6 7 4 -1.90 2.20 5 -7 -4 0.00 3.10 -5 -7 4 1.50 2.10 -5 7 4 1.40 2.30 -5 7 4 2.60 2.00 5 7 -4 -1.10 2.50 4 -7 -4 42.70 5.80 -4 -7 4 50.39 4.70 4 7 -4 49.20 6.20 -4 7 4 51.69 5.00 -4 7 4 48.90 5.10 -3 -7 4 28.70 3.50 3 -7 -4 18.20 3.30 3 7 -4 36.50 4.40 -3 7 4 24.90 3.20 -3 7 4 20.90 2.80 2 -7 -4 7.10 2.10 -2 -7 4 8.40 1.90 -2 7 4 7.80 1.90 2 7 -4 4.60 1.90 -1 -7 4 150.38 7.80 1 -7 -4 150.18 8.00 1 7 -4 155.08 8.00 -1 7 4 139.39 6.70 -1 7 4 148.79 7.60 1 7 -4 133.99 6.80 0 -7 4 27.10 2.50 0 -7 -4 32.90 2.80 0 7 -4 27.80 2.50 0 7 4 23.90 2.50 0 7 4 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11.40 2.60 -4 -3 -6 13.40 2.30 4 -3 6 12.90 2.80 4 3 6 7.90 2.40 4 3 6 11.80 2.50 -4 3 -6 10.90 2.00 5 -3 6 2.60 2.20 5 -3 6 2.00 2.00 5 3 6 -1.20 2.10 5 3 6 -2.20 1.70 -6 3 -6 31.40 5.50 -6 3 -6 23.70 4.10 6 3 6 27.70 4.80 -6 -4 6 11.00 3.70 6 -4 -6 9.00 4.10 -6 4 6 9.20 2.70 -6 4 6 8.10 3.20 6 4 -6 4.10 3.20 -5 -4 6 -1.90 2.00 5 -4 -6 -1.10 2.40 -5 4 6 -2.60 1.30 5 4 -6 0.20 2.20 -5 4 6 -1.60 1.60 -4 -4 6 23.70 3.50 4 -4 -6 21.60 4.00 -4 4 6 20.50 2.80 -4 4 6 25.90 3.30 4 4 -6 21.60 3.80 -3 -4 6 1.70 1.40 3 -4 -6 -0.70 1.10 3 4 -6 0.20 1.40 -3 4 6 3.30 1.40 -3 4 6 0.80 1.10 -2 -4 6 21.90 2.50 2 -4 -6 21.30 2.90 -2 4 6 21.30 2.40 2 4 -6 21.10 2.60 1 -4 -6 92.19 5.20 1 -4 -6 87.59 4.10 -1 -4 6 95.59 5.00 1 4 -6 82.79 5.00 -1 4 6 86.19 4.80 0 -4 -6 0.50 0.70 0 -4 6 -0.60 0.70 0 4 -6 0.10 0.80 0 4 -6 1.00 0.80 0 4 -6 1.80 0.70 0 4 6 0.40 0.60 1 -4 6 489.95 20.70 1 -4 6 466.65 20.90 -1 -4 -6 471.45 20.40 1 4 6 463.55 20.70 1 4 6 451.95 20.90 -1 4 -6 486.65 20.50 2 -4 6 108.09 6.00 -2 -4 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5.20 2 -2 10 93.49 5.80 -2 -2 -10 102.09 5.70 -2 -2 -10 97.69 4.50 2 2 10 95.39 5.90 -2 2 -10 109.19 5.60 3 -2 10 3.30 1.70 -3 -2 -10 5.00 1.80 -3 -2 -10 3.60 1.00 3 -2 10 4.10 1.40 3 2 10 4.80 1.70 -3 2 -10 5.60 1.50 -4 -2 -10 41.10 4.40 4 -2 10 32.80 3.80 4 -2 10 39.80 4.70 -4 2 -10 37.80 3.70 4 2 10 27.80 4.00 5 -2 10 2.60 2.60 -5 -2 -10 5.40 2.70 -5 2 -10 4.20 2.10 5 2 10 3.60 2.40 -6 -2 -10 20.80 4.40 6 -2 10 13.90 4.10 6 2 10 15.20 4.00 6 -3 -10 11.60 4.30 -6 -3 10 8.60 3.40 6 3 -10 6.60 3.40 5 -3 -10 22.40 4.90 -5 -3 10 19.30 4.00 -5 3 10 20.30 3.10 5 3 -10 13.90 3.50 -4 -3 10 128.89 8.40 4 -3 -10 138.99 9.00 4 3 -10 120.29 8.10 -4 3 10 118.89 7.10 3 -3 -10 5.80 1.30 3 -3 -10 8.10 2.40 -3 -3 10 4.70 1.90 3 3 -10 7.50 2.10 -3 3 10 8.40 1.70 2 -3 -10 250.57 12.50 2 -3 -10 251.97 11.20 -2 -3 10 250.07 12.30 -2 3 10 249.58 11.60 2 3 -10 240.18 12.10 -1 -3 10 326.47 14.20 1 -3 -10 342.57 14.60 1 -3 -10 339.37 15.40 -1 -3 10 308.47 15.10 1 3 -10 343.87 15.30 -1 3 10 333.77 15.00 0 -3 10 34.80 2.40 0 -3 -10 34.60 2.50 0 -3 10 38.90 2.50 0 -3 -10 35.60 2.50 0 3 10 35.00 2.60 0 3 -10 40.10 2.90 1 -3 10 195.68 9.00 -1 -3 -10 184.78 8.90 -1 -3 -10 180.48 8.10 -1 3 -10 177.78 8.70 1 3 10 173.48 8.90 2 -3 10 55.59 3.50 -2 -3 -10 58.39 4.00 2 -3 10 57.29 4.20 -2 -3 -10 56.19 2.90 2 3 10 53.59 4.10 -2 3 -10 53.49 3.60 -3 -3 -10 10.30 1.40 3 -3 10 8.20 2.00 3 -3 10 9.60 1.90 3 3 10 12.00 2.50 -3 3 -10 11.10 1.90 4 -3 10 47.10 5.20 4 -3 10 45.80 4.20 -4 3 -10 42.50 3.80 4 3 10 46.00 5.10 5 -3 10 5.20 3.00 -5 -3 -10 2.10 2.60 5 3 10 9.60 2.90 -6 -3 -10 52.39 6.50 6 -3 10 48.60 6.70 -6 -4 10 2.50 2.90 6 -4 -10 -2.10 3.00 6 4 -10 1.20 3.10 -6 4 10 -2.00 2.20 -5 -4 10 4.10 2.80 5 -4 -10 5.20 3.30 -5 4 10 7.60 2.40 5 4 -10 6.70 3.10 -4 -4 10 64.89 5.90 4 -4 -10 68.69 6.40 4 4 -10 64.39 5.90 -4 4 10 71.29 5.10 -3 -4 10 10.80 2.40 3 -4 -10 6.30 2.20 3 4 -10 8.70 2.30 -3 4 10 4.00 1.60 -2 -4 10 12.40 2.20 2 -4 -10 10.10 2.30 2 -4 -10 15.40 1.30 2 4 -10 9.70 2.10 -2 4 10 13.90 2.00 1 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3 5 -10 2.00 1.80 -2 -5 10 236.58 11.80 2 -5 -10 236.18 12.30 -2 5 10 236.88 11.40 2 5 -10 234.18 12.00 1 -5 -10 0.60 0.80 -1 -5 10 1.80 1.10 1 -5 -10 -0.10 1.20 -1 5 10 0.90 1.00 1 5 -10 0.90 0.60 1 5 -10 1.30 0.60 1 5 -10 0.30 1.20 0 -5 10 62.49 3.70 0 -5 10 68.89 4.00 0 -5 -10 57.29 3.80 0 5 10 59.89 3.90 0 5 -10 65.59 4.20 -1 -5 -10 10.30 1.40 -1 -5 -10 13.00 1.90 1 -5 10 9.70 1.80 1 -5 10 10.20 1.60 -1 5 -10 10.30 1.70 1 5 10 11.70 1.80 -2 -5 -10 114.89 5.80 2 -5 10 128.29 7.10 2 -5 10 107.29 6.40 2 5 10 122.09 6.80 2 5 10 120.89 7.00 -2 5 -10 113.29 6.20 3 -5 10 60.29 4.50 3 -5 10 53.19 4.90 -3 -5 -10 50.39 3.80 -3 5 -10 53.99 3.90 3 5 10 51.39 4.50 3 5 10 56.39 4.90 4 -5 10 1.20 2.20 4 -5 10 -0.60 1.80 4 5 10 3.70 2.30 4 5 10 -1.50 1.70 5 -5 10 12.10 3.70 5 5 10 6.20 3.20 -6 -5 -10 -5.00 3.40 -6 5 -10 4.40 2.80 -6 5 -10 -0.90 3.20 -6 -6 10 13.50 4.10 6 -6 -10 26.10 6.10 6 6 -10 22.70 5.40 -6 6 10 16.40 4.20 -5 -6 10 19.00 3.90 5 -6 -10 34.50 6.00 -5 6 10 20.30 3.80 5 6 -10 24.80 4.70 -4 -6 10 26.30 3.90 4 -6 -10 20.40 4.20 -4 6 10 18.60 3.30 4 6 -10 19.90 4.10 -3 -6 10 17.30 2.90 3 -6 -10 23.40 4.00 3 6 -10 15.00 3.10 -3 6 10 22.50 3.10 -2 -6 10 18.10 2.60 2 -6 -10 18.60 3.10 -2 6 10 20.20 2.70 2 6 -10 19.30 3.20 1 -6 -10 3.60 1.50 -1 -6 10 1.70 1.40 1 -6 -10 2.10 0.90 -1 6 10 1.20 1.30 1 6 -10 -0.20 1.30 1 6 -10 1.70 1.20 0 -6 -10 7.10 1.50 0 -6 -10 5.50 1.30 0 -6 10 7.10 1.50 0 6 -10 5.60 1.40 0 6 -10 5.10 1.60 0 6 -10 3.90 1.20 0 6 10 8.10 1.60 1 -6 10 230.18 11.20 1 -6 10 237.88 11.00 -1 -6 -10 217.38 10.50 1 6 10 227.18 11.10 -1 6 -10 232.28 11.00 1 6 10 218.78 11.10 -2 -6 -10 23.40 2.20 2 -6 10 29.00 3.50 2 -6 10 26.50 3.00 2 6 10 20.50 3.10 2 6 10 19.60 2.80 -2 6 -10 20.00 2.30 3 -6 10 333.27 16.70 3 -6 10 330.77 16.50 3 6 10 340.77 16.70 3 6 10 322.47 16.30 4 -6 10 276.17 14.60 4 -6 10 269.77 14.70 4 6 10 253.17 14.20 4 6 10 275.17 14.60 -5 6 -10 -0.80 2.20 -5 6 -10 -0.10 2.70 5 6 10 -4.20 2.40 -6 6 -10 -1.20 2.70 6 6 10 -4.70 2.70 -6 6 -10 2.60 3.50 -6 -7 10 3.60 3.00 6 -7 -10 5.20 4.30 6 7 -10 3.00 3.60 -6 7 10 0.40 2.90 -5 -7 10 5.60 2.70 5 -7 -10 5.00 3.60 5 7 -10 5.00 3.40 -5 7 10 4.70 2.90 4 -7 -10 1.10 2.70 -4 -7 10 2.60 2.10 -4 7 10 3.90 2.20 4 7 -10 0.70 2.60 3 -7 -10 2.00 2.10 -3 -7 10 4.00 2.00 3 7 -10 -0.30 2.30 -3 7 10 6.60 2.30 2 -7 -10 124.39 7.80 -2 -7 10 126.79 7.40 2 7 -10 123.89 7.80 -2 7 10 115.49 7.00 -1 -7 10 77.59 5.10 1 -7 -10 72.39 5.20 1 7 -10 71.89 5.20 -1 7 10 70.39 4.90 0 -7 -10 150.88 7.90 0 -7 -10 136.69 7.40 0 -7 10 150.38 8.00 0 7 -10 154.68 7.40 0 7 -10 160.68 7.50 0 7 -10 152.38 8.10 0 7 10 142.29 7.90 -1 -7 -10 17.40 2.20 1 -7 10 15.50 2.40 -1 7 -10 15.60 2.40 1 7 10 11.20 2.30 -1 7 -10 10.70 2.10 -1 7 -10 13.50 2.10 1 7 10 19.10 2.60 -2 -7 -10 28.10 2.80 2 -7 10 27.90 3.40 -2 7 -10 30.90 3.30 2 7 10 35.80 3.80 -2 7 -10 24.40 2.80 2 7 10 30.00 3.80 -2 7 -10 24.00 3.40 3 -7 10 101.09 6.90 3 7 10 95.79 6.60 3 7 10 98.29 7.00 -3 7 -10 101.79 6.90 -3 7 -10 87.59 6.40 4 -7 10 34.80 4.80 4 7 10 22.80 4.30 -4 7 -10 34.10 4.80 -4 7 -10 30.30 4.20 5 -7 10 1.10 2.60 -5 7 -10 -1.50 2.00 -5 7 -10 -0.80 2.50 5 7 10 -1.60 2.70 -6 7 -10 -1.90 2.90 6 7 10 -3.50 3.10 -6 7 -10 -2.00 3.10 -5 -8 10 8.20 3.20 5 -8 -10 11.90 4.40 -5 8 10 19.90 4.20 5 8 -10 16.30 4.40 -4 -8 10 1.70 2.20 4 -8 -10 5.00 3.10 4 8 -10 2.30 2.90 -4 8 10 5.40 2.60 3 -8 -10 111.09 8.40 -3 -8 10 119.29 7.70 3 8 -10 103.29 7.90 -3 8 10 116.89 7.30 2 -8 -10 1.40 1.80 -2 -8 10 -0.70 1.50 2 8 -10 0.20 1.90 -2 8 10 2.80 1.80 -1 -8 10 13.10 2.50 1 -8 -10 9.10 2.40 -1 8 10 11.50 2.40 1 8 -10 8.80 2.40 0 -8 -10 16.00 2.60 0 -8 -10 16.80 2.30 0 -8 10 17.40 2.60 0 8 -10 20.20 2.30 0 8 10 22.20 2.90 0 8 -10 15.50 2.60 0 8 -10 19.40 2.20 1 -8 10 0.60 1.40 -1 -8 -10 3.70 1.40 1 8 10 2.00 1.40 -1 8 -10 2.60 1.40 -1 8 -10 4.80 1.70 1 8 10 4.20 1.80 -1 8 -10 5.20 1.80 -2 -8 -10 250.97 11.60 2 -8 10 249.48 12.40 2 8 10 240.68 12.60 2 8 10 221.58 12.10 -2 8 -10 224.68 12.20 -2 8 -10 226.88 12.00 3 -8 10 11.90 3.00 3 8 10 11.00 2.80 -3 8 -10 8.90 2.80 3 8 10 8.80 2.90 -3 8 -10 10.50 2.70 4 -8 10 62.39 6.80 -4 8 -10 49.90 5.90 4 8 10 45.00 6.00 -4 8 -10 42.70 5.30 5 -8 10 14.80 4.30 -5 8 -10 9.60 3.60 -5 8 -10 10.00 3.40 5 8 10 15.30 4.20 -5 -9 10 1.40 2.80 5 -9 -10 -2.30 3.10 -5 9 10 -0.40 2.80 5 9 -10 4.90 3.50 -4 -9 10 16.10 3.60 4 -9 -10 8.80 3.70 -4 9 10 10.90 3.40 4 9 -10 14.30 3.90 -3 -9 10 9.00 2.70 3 -9 -10 16.80 4.00 -3 9 10 11.70 2.90 3 9 -10 10.20 3.30 2 -9 -10 0.70 2.10 -2 -9 10 1.50 1.90 2 9 -10 2.40 2.30 -2 9 10 0.30 1.90 -1 -9 10 16.30 2.80 1 -9 -10 23.40 3.50 1 9 -10 24.60 3.60 -1 9 10 20.70 3.20 0 -9 10 0.80 1.60 0 -9 -10 1.00 1.60 0 9 10 0.40 1.40 0 9 -10 3.40 1.80 -1 -9 -10 2.20 1.50 1 -9 10 1.10 1.70 -1 9 -10 0.10 1.30 1 9 10 -0.60 1.60 -1 9 -10 0.10 1.40 -1 9 -10 0.90 1.50 1 9 10 -0.40 1.20 -2 -9 -10 2.30 1.60 2 -9 10 1.90 1.70 -2 9 -10 0.10 1.90 -2 9 -10 3.30 2.00 2 9 10 1.70 2.20 2 9 10 1.80 1.60 3 -9 10 4.60 2.50 -3 9 -10 6.60 2.80 -3 9 -10 2.20 2.30 3 9 10 4.20 2.80 4 -9 10 -0.40 2.40 -4 9 -10 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1.70 5 2 11 -1.30 2.10 -6 -2 -11 3.60 3.20 6 -2 11 0.20 2.80 6 2 11 0.20 2.50 6 -3 -11 4.00 3.60 -6 -3 11 1.90 2.90 6 3 -11 0.30 2.90 -5 -3 11 1.50 2.30 5 -3 -11 0.40 2.60 -5 3 11 1.10 1.90 5 3 -11 3.50 2.50 -4 -3 11 203.48 11.90 4 -3 -11 218.68 12.60 4 3 -11 209.88 11.60 -4 3 11 211.58 10.80 -3 -3 11 20.40 2.90 3 -3 -11 26.10 2.50 3 -3 -11 16.50 3.00 3 3 -11 29.30 3.60 -3 3 11 20.80 2.60 -2 -3 11 780.82 36.20 2 -3 -11 878.11 36.80 2 -3 -11 854.51 35.30 2 3 -11 798.92 36.20 -2 3 11 811.62 35.60 1 -3 -11 457.15 20.90 1 -3 -11 474.05 20.10 -1 -3 11 461.55 19.90 -1 -3 11 477.55 20.70 1 3 -11 449.06 20.80 -1 3 11 462.35 20.50 0 -3 11 138.99 6.30 0 -3 -11 122.69 6.30 0 -3 11 117.89 6.20 0 -3 -11 127.29 6.30 0 3 -11 129.19 6.60 0 3 11 125.39 6.50 1 -3 11 238.28 10.90 -1 -3 -11 228.28 10.70 -1 -3 -11 233.78 9.80 1 -3 11 202.28 10.10 1 3 11 216.58 10.70 -1 3 -11 229.68 10.60 2 -3 11 186.98 9.40 -2 -3 -11 202.78 10.00 2 -3 11 216.08 10.30 -2 -3 -11 203.58 8.70 2 3 11 189.68 10.00 -2 3 -11 184.88 9.50 3 -3 11 2.30 1.30 -3 -3 -11 3.50 1.90 3 -3 11 5.70 2.00 3 3 11 2.30 1.50 -3 3 -11 3.50 1.50 4 -3 11 16.70 3.50 4 -3 11 19.50 3.00 -4 -3 -11 19.70 3.50 -4 3 -11 18.80 2.70 4 3 11 19.60 3.50 5 -3 11 15.40 3.80 -5 -3 -11 13.30 3.60 5 3 11 13.20 3.30 6 -3 11 1.00 2.90 -6 -3 -11 1.00 3.10 -6 -4 11 2.40 2.90 6 -4 -11 3.80 3.70 -6 4 11 -2.60 2.40 6 4 -11 3.30 3.70 5 -4 -11 7.10 3.30 -5 -4 11 6.10 3.20 5 4 -11 14.30 3.90 -5 4 11 4.70 2.40 -4 -4 11 99.99 7.30 4 -4 -11 99.09 7.70 -4 4 11 101.89 6.30 4 4 -11 85.79 6.90 3 -4 -11 0.90 1.80 -3 -4 11 -1.00 1.40 -3 4 11 4.20 1.60 3 4 -11 2.30 1.60 2 -4 -11 324.47 13.80 -2 -4 11 316.87 15.00 2 -4 -11 338.07 15.60 -2 4 11 299.27 14.50 2 4 -11 287.97 15.00 1 -4 -11 1914.71 78.99 -1 -4 11 1752.22 77.59 -1 -4 11 1835.02 78.69 1 -4 -11 1895.21 77.99 -1 4 11 1850.11 78.49 1 4 -11 1877.81 78.99 0 -4 11 73.59 4.20 0 -4 -11 71.89 4.20 0 -4 11 67.09 4.00 0 4 -11 70.09 4.40 0 4 11 77.79 4.40 -1 -4 -11 461.45 20.00 1 -4 11 452.65 20.10 1 -4 11 432.66 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11.30 2.00 0 -6 11 31.40 2.80 0 -6 -11 29.90 2.70 0 -6 -11 27.00 2.50 0 6 -11 31.40 2.80 0 6 -11 31.40 2.70 0 6 -11 29.00 3.10 0 6 11 25.30 2.70 1 -6 11 156.18 7.90 -1 -6 -11 145.09 7.80 1 -6 11 150.28 7.70 -1 -6 -11 143.19 7.30 1 6 11 138.39 7.80 -1 6 -11 151.08 7.80 -2 -6 -11 5.80 1.40 2 -6 11 3.90 1.80 2 -6 11 8.10 1.80 -2 6 -11 6.50 1.70 2 6 11 3.40 1.60 2 6 11 4.20 1.90 3 -6 11 359.66 17.90 3 -6 11 368.76 18.40 3 6 11 384.66 18.30 3 6 11 361.06 18.10 4 -6 11 5.60 2.90 4 -6 11 -0.30 1.80 4 6 11 5.10 2.40 4 6 11 6.80 2.80 5 6 11 2.70 2.90 -6 -6 -11 4.90 4.20 -6 6 -11 3.50 4.00 -6 6 -11 2.70 3.10 -6 -7 11 33.50 5.60 6 -7 -11 31.60 6.70 6 7 -11 29.40 6.20 -6 7 11 26.00 5.10 5 -7 -11 3.90 3.40 -5 -7 11 2.30 2.70 -5 7 11 2.00 2.60 5 7 -11 -3.00 2.50 -4 -7 11 47.80 5.60 4 -7 -11 48.40 6.30 -4 7 11 46.70 5.10 4 7 -11 50.59 6.10 -3 -7 11 6.00 2.30 3 -7 -11 5.20 2.60 -3 7 11 6.20 2.20 3 7 -11 -0.60 2.20 -2 -7 11 12.20 2.50 2 -7 -11 16.00 3.00 -2 7 11 12.80 2.30 2 7 -11 19.60 3.30 -1 -7 11 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2.90 2 -5 -22 15.10 3.40 2 5 -22 14.40 3.40 -2 5 22 16.70 3.00 1 -5 -22 41.30 4.40 -1 -5 22 40.50 4.30 1 5 -22 37.20 4.90 -1 5 22 38.80 4.50 0 -5 22 18.80 2.70 0 -5 22 18.00 2.70 0 -5 -22 24.60 3.20 0 5 -22 24.20 3.60 0 5 22 18.90 3.20 1 -5 22 104.09 6.00 -1 -5 -22 104.59 6.90 1 -5 22 103.39 7.00 1 5 22 129.89 7.60 -1 5 -22 102.29 7.10 -2 -5 -22 0.90 2.10 2 -5 22 0.00 1.90 -2 5 -22 -0.90 1.90 2 5 22 -0.30 1.80 -3 -5 -22 6.00 3.00 3 -5 22 8.10 3.10 -3 5 -22 8.50 2.80 3 5 22 7.70 3.10 4 -5 22 2.40 3.10 -4 -5 -22 1.30 3.00 4 5 22 1.40 3.00 -4 5 -22 -0.40 2.80 5 -5 22 27.50 6.20 -5 -5 -22 33.80 6.00 5 5 22 32.90 6.10 -5 -6 22 -1.20 2.80 5 -6 -22 1.50 3.70 5 6 -22 0.60 3.50 -5 6 22 -3.60 2.60 -4 -6 22 1.20 2.70 4 -6 -22 2.30 3.00 4 6 -22 2.40 3.10 -4 6 22 -1.00 2.40 3 -6 -22 1.80 2.80 -3 -6 22 5.50 2.90 -3 6 22 6.20 2.50 3 6 -22 5.10 3.20 2 -6 -22 1.20 2.30 -2 -6 22 0.40 2.10 -2 6 22 0.30 2.00 2 6 -22 -1.70 2.30 1 -6 -22 86.89 6.40 -1 -6 22 91.69 6.20 1 6 -22 86.99 6.90 -1 6 22 83.79 6.30 0 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-2 -36 4.60 4.60 3 2 36 2.90 4.30 -3 2 -36 8.60 4.80 2 3 -36 10.00 4.10 1 -3 -36 0.30 2.70 -1 3 36 1.60 3.10 1 3 -36 1.10 2.90 0 -3 -36 55.09 6.60 0 3 36 43.80 6.70 0 3 -36 55.29 6.80 -1 -3 -36 24.30 5.30 -1 3 -36 25.40 5.00 1 3 36 29.90 5.60 2 -3 36 17.50 4.60 -2 -3 -36 12.40 5.00 -2 3 -36 13.00 4.60 2 3 36 22.40 5.90 2 4 -36 1.90 3.40 -2 4 36 0.60 3.20 1 -4 -36 -0.50 2.40 -1 4 36 -0.80 3.40 1 4 -36 1.30 3.10 0 -4 -36 13.90 4.10 0 4 36 4.50 3.70 0 4 -36 13.60 4.30 -1 -4 -36 -1.20 4.30 1 4 36 -1.50 3.50 -1 4 -36 4.40 3.20 2 -4 36 3.80 3.30 -2 -4 -36 -9.50 3.70 -2 4 -36 3.90 3.60 2 4 36 4.10 4.70 -2 5 36 3.30 3.40 2 5 -36 4.10 3.80 1 5 -36 27.60 5.30 -1 5 36 11.50 3.80 0 -5 -36 -2.80 3.00 0 5 -36 4.70 3.80 0 5 36 -5.00 3.10 -1 -5 -36 -2.10 4.00 1 5 36 -1.30 3.90 -1 5 -36 2.70 3.30 -2 -5 -36 -2.80 4.30 2 5 36 13.90 5.00 -2 5 -36 10.20 4.20 1 6 -36 14.40 4.70 -1 6 36 12.80 5.00 0 6 -36 2.10 3.80 0 6 36 10.60 4.40 -1 -6 -36 2.20 4.30 1 6 36 0.00 4.00 -1 6 -36 10.30 3.90 0 7 36 1.10 4.20 2 0 -37 -1.80 2.50 1 0 -37 6.00 3.10 0 0 -37 -2.30 2.80 0 0 37 2.20 3.00 -1 0 -37 -3.50 3.10 1 0 37 -0.20 3.00 2 0 37 3.10 3.80 -2 0 -37 -3.30 3.90 2 -1 -37 12.90 3.60 2 1 -37 8.90 3.70 1 -1 -37 15.30 4.00 1 1 -37 10.40 4.00 0 -1 -37 2.50 3.20 0 1 -37 -0.70 2.80 0 1 37 4.10 3.20 1 -1 37 26.90 5.20 -1 -1 -37 35.50 5.40 -1 1 -37 21.30 5.10 1 1 37 30.00 5.70 -2 -1 -37 10.20 5.10 2 -1 37 14.50 4.50 2 1 37 24.00 5.80 -2 1 -37 13.40 4.60 2 -2 -37 2.40 2.80 2 2 -37 0.00 3.30 1 -2 -37 1.40 2.80 1 2 -37 2.30 3.30 -1 2 37 3.60 3.30 0 -2 -37 8.50 3.90 0 2 -37 9.40 3.90 0 2 37 1.00 3.30 -1 -2 -37 37.40 6.30 1 -2 37 31.40 5.20 1 2 37 31.40 6.20 -1 2 -37 36.70 5.90 2 -2 37 42.80 6.80 -2 -2 -37 30.70 6.20 2 2 37 22.20 5.80 -2 2 -37 39.60 6.40 2 3 -37 -0.30 3.10 1 -3 -37 4.30 2.90 1 3 -37 4.00 3.20 -1 3 37 0.60 3.10 0 -3 -37 8.20 3.80 0 3 37 12.10 4.50 0 3 -37 17.70 4.30 -1 -3 -37 8.80 4.50 -1 3 -37 0.60 3.50 1 3 37 7.80 4.50 2 -3 37 13.90 4.30 -2 -3 -37 15.50 5.20 2 3 37 17.30 5.40 -2 3 -37 15.10 4.80 2 4 -37 2.10 3.40 -2 4 37 4.40 3.80 -1 4 37 8.20 4.00 1 4 -37 7.40 3.70 0 -4 -37 -1.00 2.90 0 4 -37 2.20 3.40 0 4 37 2.80 3.70 -1 -4 -37 1.50 4.10 1 4 37 4.10 4.20 -1 4 -37 2.50 3.60 2 -4 37 6.60 3.80 -2 -4 -37 11.70 5.50 -2 4 -37 10.70 4.50 2 4 37 5.60 5.00 1 5 -37 40.90 6.50 -1 5 37 40.60 6.80 0 -5 -37 19.80 4.60 0 5 37 30.70 6.10 0 5 -37 23.50 5.40 -1 -5 -37 0.80 4.20 1 5 37 6.40 4.40 -1 5 -37 11.20 4.40 0 6 -37 0.10 3.10 0 6 37 -4.40 3.50 2 0 -38 12.20 3.90 1 0 -38 3.70 3.40 0 0 38 0.10 3.50 0 0 -38 9.30 3.70 -1 0 -38 -2.20 3.40 1 0 38 -1.60 2.90 2 0 38 0.30 3.80 -2 0 -38 -6.90 3.60 2 -1 -38 -0.40 2.70 2 1 -38 1.20 2.90 1 -1 -38 3.60 3.20 1 1 -38 4.90 3.20 0 -1 -38 5.20 3.40 0 1 38 -1.10 3.10 0 1 -38 -2.00 2.80 -1 -1 -38 2.50 3.60 1 -1 38 6.40 3.70 1 1 38 10.00 4.10 -1 1 -38 17.80 4.50 -2 -1 -38 11.80 4.90 2 -1 38 18.00 5.20 -2 1 -38 6.30 4.30 2 1 38 15.00 5.30 2 -2 -38 12.20 4.40 2 2 -38 3.00 3.40 1 -2 -38 9.40 3.40 -1 2 38 -0.20 3.80 1 2 -38 6.70 3.50 0 -2 -38 -5.20 2.80 0 2 -38 -0.80 3.10 0 2 38 0.10 3.40 1 -2 38 -0.10 3.40 -1 -2 -38 3.10 3.90 -1 2 -38 3.40 3.60 1 2 38 -1.30 3.70 2 -2 38 33.90 6.20 -2 -2 -38 27.00 6.00 -2 2 -38 33.30 6.00 2 2 38 38.70 7.30 2 3 -38 11.90 4.60 1 -3 -38 1.00 2.90 -1 3 38 1.30 3.20 1 3 -38 2.70 3.30 0 -3 -38 9.40 4.00 0 3 38 10.20 4.50 0 3 -38 8.30 3.80 -1 -3 -38 18.80 5.30 1 3 38 17.80 5.60 -1 3 -38 25.60 5.40 2 3 38 2.50 4.50 1 4 -38 7.30 3.70 -1 4 38 13.20 4.90 0 -4 -38 2.40 3.50 0 4 -38 4.30 3.40 0 4 38 -0.20 3.70 -1 -4 -38 -2.40 4.00 -1 4 -38 6.40 4.00 1 4 38 -0.10 4.10 0 -5 -38 12.80 4.20 0 5 -38 10.20 4.00 0 5 38 22.10 5.30 1 0 -39 2.00 2.90 0 0 -39 3.60 3.20 1 0 39 2.30 3.50 -1 0 -39 0.40 3.30 1 -1 -39 19.60 4.50 1 1 -39 19.10 4.60 0 -1 -39 6.30 3.50 0 1 39 1.40 3.40 0 1 -39 2.60 3.20 -1 -1 -39 2.90 3.90 1 -1 39 -0.70 3.10 -1 1 -39 1.30 3.60 1 1 39 4.60 4.10 1 -2 -39 2.40 3.00 1 2 -39 2.30 3.40 0 -2 -39 6.20 3.50 0 2 39 6.20 4.00 0 2 -39 8.40 3.90 -1 -2 -39 2.90 3.90 -1 2 -39 -0.60 3.30 1 2 39 0.70 3.60 1 -3 -39 5.30 3.10 1 3 -39 7.40 3.50 -1 3 39 3.20 3.60 0 -3 -39 13.70 4.40 0 3 -39 15.60 4.50 0 3 39 12.70 4.90 -1 -3 -39 -2.30 3.40 1 3 39 -3.70 3.60 -1 3 -39 7.40 4.00 0 -4 -39 14.20 4.50 0 4 39 20.30 5.70 0 4 -39 17.10 4.70 1 0 -40 22.50 4.90 0 0 -40 2.70 3.60 -1 0 -40 5.00 3.80 1 0 40 5.20 3.80 0 -1 -40 5.80 3.70 0 1 40 2.30 3.90 0 1 -40 6.10 3.60 0 -2 -40 -0.30 3.10 0 2 -40 -1.60 3.00 0 2 40 4.00 4.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 78876 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp N1 N 0.4386(3) 0.25066(16) 0.54914(5) 0.0712(5) Uani 1 1 d . . C1 C 0.3882(3) 0.90256(11) 0.31322(5) 0.0351(3) Uani 1 1 d . . C2 C 0.5463(3) 0.89834(12) 0.27778(5) 0.0371(4) Uani 1 1 d . . C3 C 0.5312(3) 0.81332(14) 0.24572(5) 0.0472(4) Uani 1 1 d . . H3 H 0.410589 0.758904 0.247485 0.057 Uiso 1 1 calc R U C4 C 0.6896(3) 0.81015(17) 0.21258(6) 0.0570(5) Uani 1 1 d . . H4 H 0.675984 0.753663 0.192025 0.068 Uiso 1 1 calc R U C5 C 0.8740(3) 0.89108(18) 0.20892(6) 0.0597(5) Uani 1 1 d . . H5 H 0.980223 0.888182 0.185882 0.072 Uiso 1 1 calc R U C6 C 0.8976(3) 0.97283(16) 0.23865(6) 0.0526(5) Uani 1 1 d . . H6 H 1.020952 1.025626 0.235985 0.063 Uiso 1 1 calc R U C7 C 0.7362(3) 0.97964(13) 0.27415(5) 0.0415(4) Uani 1 1 d . . C8 C 0.7660(3) 1.06065(13) 0.30589(5) 0.0463(4) Uani 1 1 d . . H8 H 0.893667 1.111349 0.303866 0.056 Uiso 1 1 calc R U C9 C 0.6104(3) 1.06788(12) 0.34048(5) 0.0414(4) Uani 1 1 d . . C10 C 0.6388(3) 1.15202(15) 0.37275(6) 0.0556(5) Uani 1 1 d . . H10 H 0.770559 1.200617 0.371546 0.067 Uiso 1 1 calc R U C11 C 0.4794(4) 1.16253(16) 0.40483(6) 0.0609(5) Uani 1 1 d . . H11 H 0.501975 1.217706 0.425656 0.073 Uiso 1 1 calc R U C12 C 0.2781(3) 1.09035(15) 0.40706(6) 0.0554(5) Uani 1 1 d . . H12 H 0.165381 1.099873 0.428837 0.066 Uiso 1 1 calc R U C13 C 0.2466(3) 1.00690(13) 0.37774(5) 0.0451(4) Uani 1 1 d . . H13 H 0.112581 0.959927 0.379898 0.054 Uiso 1 1 calc R U C14 C 0.4136(3) 0.98967(12) 0.34384(5) 0.0370(4) Uani 1 1 d . . C15 C 0.2034(3) 0.81386(12) 0.31859(5) 0.0370(4) Uani 1 1 d . . H15 H 0.098025 0.800217 0.295889 0.044 Uiso 1 1 calc R U C16 C 0.1788(3) 0.75243(11) 0.35391(5) 0.0372(4) Uani 1 1 d . . H16 H 0.283642 0.768585 0.376459 0.045 Uiso 1 1 calc R U C17 C 0.0031(3) 0.66162(11) 0.36102(4) 0.0336(3) Uani 1 1 d . . C18 C 0.0452(3) 0.58535(12) 0.39400(5) 0.0365(4) Uani 1 1 d . . H18 H 0.180733 0.594769 0.411345 0.044 Uiso 1 1 calc R U C19 C -0.1103(3) 0.49482(12) 0.40191(5) 0.0368(4) Uani 1 1 d . . C20 C -0.3152(3) 0.48458(13) 0.37612(5) 0.0420(4) Uani 1 1 d . . H20 H -0.422837 0.425722 0.380903 0.050 Uiso 1 1 calc R U C21 C -0.3605(3) 0.56067(13) 0.34356(5) 0.0432(4) Uani 1 1 d . . H21 H -0.497857 0.552526 0.326591 0.052 Uiso 1 1 calc R U C22 C -0.2037(3) 0.64838(12) 0.33607(5) 0.0387(4) Uani 1 1 d . . H22 H -0.236290 0.699325 0.314116 0.046 Uiso 1 1 calc R U C23 C -0.0650(3) 0.41154(13) 0.43556(5) 0.0438(4) Uani 1 1 d . . H23 H -0.183747 0.356869 0.439136 0.053 Uiso 1 1 calc R U C24 C 0.1217(3) 0.40427(13) 0.46130(5) 0.0456(4) Uani 1 1 d . . H24 H 0.239812 0.459427 0.458160 0.055 Uiso 1 1 calc R U C25 C 0.1660(3) 0.31899(13) 0.49456(5) 0.0418(4) Uani 1 1 d . . C26 C 0.0108(3) 0.23135(15) 0.50375(5) 0.0516(4) Uani 1 1 d . . H26 H -0.133396 0.223911 0.488602 0.062 Uiso 1 1 calc R U C27 C 0.0686(4) 0.15543(17) 0.53509(6) 0.0663(6) Uani 1 1 d . . H27 H -0.035680 0.096452 0.541667 0.080 Uiso 1 1 calc R U C28 C 0.2836(4) 0.1678(2) 0.55672(6) 0.0720(6) Uani 1 1 d . . H28 H 0.322528 0.115256 0.577790 0.086 Uiso 1 1 calc R U C29 C 0.3752(3) 0.32278(17) 0.51871(6) 0.0587(5) Uani 1 1 d . . H29 H 0.481687 0.381570 0.513079 0.070 Uiso 1 1 calc R U 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 N1 0.0634(11) 0.0937(13) 0.0566(10) 0.0172(9) -0.0092(8) 0.0078(9) C1 0.0374(8) 0.0338(8) 0.0342(8) 0.0093(6) -0.0041(6) -0.0016(6) C2 0.0387(8) 0.0392(8) 0.0332(8) 0.0110(6) -0.0041(6) 0.0018(6) C3 0.0489(9) 0.0543(10) 0.0385(9) 0.0044(7) -0.0009(7) -0.0029(8) C4 0.0617(11) 0.0724(12) 0.0371(9) -0.0018(8) 0.0018(8) 0.0047(10) C5 0.0554(11) 0.0856(14) 0.0383(10) 0.0132(9) 0.0110(8) 0.0064(10) C6 0.0473(10) 0.0659(11) 0.0447(10) 0.0200(9) 0.0048(8) -0.0034(8) C7 0.0402(8) 0.0456(9) 0.0387(9) 0.0164(7) -0.0006(7) 0.0011(7) C8 0.0420(9) 0.0436(9) 0.0531(10) 0.0116(8) -0.0018(8) -0.0098(7) C9 0.0430(9) 0.0359(8) 0.0451(9) 0.0073(7) -0.0047(7) -0.0034(6) C10 0.0565(11) 0.0451(10) 0.0653(12) -0.0030(8) -0.0043(9) -0.0120(8) C11 0.0735(13) 0.0520(11) 0.0573(12) -0.0151(9) -0.0006(10) -0.0065(9) C12 0.0639(12) 0.0543(11) 0.0480(10) -0.0061(8) 0.0093(9) -0.0030(9) C13 0.0481(9) 0.0424(9) 0.0448(10) 0.0020(7) 0.0039(7) -0.0036(7) C14 0.0386(8) 0.0348(8) 0.0376(8) 0.0086(6) -0.0033(6) -0.0002(6) C15 0.0379(8) 0.0389(8) 0.0342(8) 0.0024(6) -0.0019(6) -0.0031(6) C16 0.0398(8) 0.0359(8) 0.0360(8) 0.0025(6) -0.0018(6) -0.0035(6) C17 0.0365(8) 0.0334(8) 0.0308(8) -0.0001(6) 0.0024(6) -0.0002(6) C18 0.0398(8) 0.0390(8) 0.0306(8) 0.0004(6) -0.0017(6) -0.0051(6) C19 0.0430(8) 0.0359(8) 0.0315(8) -0.0018(6) 0.0052(6) -0.0030(6) C20 0.0397(8) 0.0406(8) 0.0458(9) -0.0010(7) 0.0037(7) -0.0078(7) C21 0.0369(9) 0.0464(9) 0.0463(9) -0.0006(7) -0.0051(7) -0.0024(7) C22 0.0404(8) 0.0384(8) 0.0372(8) 0.0045(7) -0.0011(7) 0.0033(6) C23 0.0506(9) 0.0426(8) 0.0381(9) 0.0046(7) 0.0026(7) -0.0123(7) C24 0.0508(10) 0.0431(9) 0.0430(9) 0.0036(7) 0.0030(8) -0.0116(7) C25 0.0475(9) 0.0459(9) 0.0320(8) 0.0001(7) 0.0038(7) 0.0012(7) C26 0.0549(10) 0.0581(10) 0.0419(10) 0.0100(8) -0.0017(8) -0.0058(8) C27 0.0730(13) 0.0695(13) 0.0563(12) 0.0247(10) 0.0043(10) -0.0078(10) C28 0.0783(15) 0.0857(15) 0.0521(12) 0.0270(11) 0.0026(11) 0.0147(12) C29 0.0561(11) 0.0678(12) 0.0521(11) 0.0083(9) -0.0063(9) -0.0047(9) 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' N N 0.0061 0.0033 '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 C29 N1 C28 115.86(17) C2 C1 C14 119.60(13) C2 C1 C15 119.61(13) C14 C1 C15 120.76(13) C1 C2 C3 122.68(14) C1 C2 C7 119.65(14) C3 C2 C7 117.63(14) C4 C3 C2 121.19(16) C4 C3 H3 119.4 C2 C3 H3 119.4 C3 C4 C5 120.90(17) C3 C4 H4 119.5 C5 C4 H4 119.5 C6 C5 C4 120.27(16) C6 C5 H5 119.9 C4 C5 H5 119.9 C5 C6 C7 120.99(17) C5 C6 H6 119.5 C7 C6 H6 119.5 C8 C7 C6 121.26(15) C8 C7 C2 119.69(14) C6 C7 C2 119.00(15) C9 C8 C7 121.68(14) C9 C8 H8 119.2 C7 C8 H8 119.2 C8 C9 C10 121.72(15) C8 C9 C14 119.40(14) C10 C9 C14 118.88(15) C11 C10 C9 121.33(16) C11 C10 H10 119.3 C9 C10 H10 119.3 C10 C11 C12 120.21(16) C10 C11 H11 119.9 C12 C11 H11 119.9 C13 C12 C11 120.66(16) C13 C12 H12 119.7 C11 C12 H12 119.7 C12 C13 C14 121.56(15) C12 C13 H13 119.2 C14 C13 H13 119.2 C1 C14 C13 122.97(14) C1 C14 C9 119.80(14) C13 C14 C9 117.19(14) C16 C15 C1 123.89(14) C16 C15 H15 118.1 C1 C15 H15 118.1 C15 C16 C17 126.67(14) C15 C16 H16 116.7 C17 C16 H16 116.7 C18 C17 C22 118.46(13) C18 C17 C16 118.68(13) C22 C17 C16 122.86(13) C17 C18 C19 121.93(14) C17 C18 H18 119.0 C19 C18 H18 119.0 C20 C19 C18 117.73(13) C20 C19 C23 119.53(13) C18 C19 C23 122.75(14) C21 C20 C19 120.87(14) C21 C20 H20 119.6 C19 C20 H20 119.6 C22 C21 C20 120.41(14) C22 C21 H21 119.8 C20 C21 H21 119.8 C21 C22 C17 120.58(14) C21 C22 H22 119.7 C17 C22 H22 119.7 C24 C23 C19 128.15(15) C24 C23 H23 115.9 C19 C23 H23 115.9 C23 C24 C25 127.44(15) C23 C24 H24 116.3 C25 C24 H24 116.3 C26 C25 C29 115.67(15) C26 C25 C24 124.27(15) C29 C25 C24 120.06(15) C27 C26 C25 120.04(17) C27 C26 H26 120.0 C25 C26 H26 120.0 C26 C27 C28 118.80(19) C26 C27 H27 120.6 C28 C27 H27 120.6 N1 C28 C27 123.44(18) N1 C28 H28 118.3 C27 C28 H28 118.3 N1 C29 C25 126.18(18) N1 C29 H29 116.9 C25 C29 H29 116.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C29 1.324(2) N1 C28 1.326(3) C1 C2 1.413(2) C1 C14 1.413(2) C1 C15 1.4767(19) C2 C3 1.422(2) C2 C7 1.431(2) C3 C4 1.358(2) C3 H3 0.9300 C4 C5 1.406(3) C4 H4 0.9300 C5 C6 1.347(3) C5 H5 0.9300 C6 C7 1.427(2) C6 H6 0.9300 C7 C8 1.389(2) C8 C9 1.384(2) C8 H8 0.9300 C9 C10 1.425(2) C9 C14 1.435(2) C10 C11 1.342(3) C10 H10 0.9300 C11 C12 1.407(2) C11 H11 0.9300 C12 C13 1.358(2) C12 H12 0.9300 C13 C14 1.421(2) C13 H13 0.9300 C15 C16 1.3276(19) C15 H15 0.9300 C16 C17 1.4679(19) C16 H16 0.9300 C17 C18 1.3887(19) C17 C22 1.391(2) C18 C19 1.3979(19) C18 H18 0.9300 C19 C20 1.393(2) C19 C23 1.462(2) C20 C21 1.380(2) C20 H20 0.9300 C21 C22 1.375(2) C21 H21 0.9300 C22 H22 0.9300 C23 C24 1.309(2) C23 H23 0.9300 C24 C25 1.469(2) C24 H24 0.9300 C25 C26 1.379(2) C25 C29 1.380(2) C26 C27 1.366(2) C26 H26 0.9300 C27 C28 1.374(3) C27 H27 0.9300 C28 H28 0.9300 C29 H29 0.9300