#------------------------------------------------------------------------------ #$Date: 2024-06-07 01:20:04 +0300 (Fri, 07 Jun 2024) $ #$Revision: 292239 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571796.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_1571796 loop_ _publ_author_name 'Li, Qian' 'Yu, Zhiqian' 'Liu, Qianhui' 'Guo, Yusong' 'Fu, Zhangyi' 'Yang, Yudong' 'Bin, Zhengyang' 'Wu, Di' 'Lan, Jingbo' _publ_section_title ; Crafting 1,4-diaryl spirobifluorene hosts in OLEDs via interannular C−H arylation: synergistic effects of molecular linearity and orthogonality ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02178A _journal_year 2024 _chemical_formula_moiety 'C49 H32' _chemical_formula_sum 'C49 H32' _chemical_formula_weight 620.74 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-05-25 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2023-10-24 deposited with the CCDC. 2024-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90.4010(10) _cell_angle_beta 90.1470(10) _cell_angle_gamma 99.5750(10) _cell_formula_units_Z 2 _cell_length_a 10.5749(4) _cell_length_b 12.4865(5) _cell_length_c 12.8313(5) _cell_measurement_reflns_used 7538 _cell_measurement_temperature 302(2) _cell_measurement_theta_max 27.313 _cell_measurement_theta_min 2.284 _cell_volume 1670.63(11) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 302.0 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _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 0.0912 _diffrn_reflns_av_unetI/netI 0.0818 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 28738 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.516 _diffrn_reflns_theta_min 1.953 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5250 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1480 before and 0.0900 after correction. The Ratio of minimum to maximum transmission is 0.7041. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.234 _exptl_crystal_description plate _exptl_crystal_F_000 652 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.194 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.036 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 442 _refine_ls_number_reflns 7628 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.1014 _refine_ls_R_factor_gt 0.0582 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.2030P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1395 _refine_ls_wR_factor_ref 0.1653 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4791 _reflns_number_total 7628 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02178a2.cif _cod_data_source_block mo_lq_spiro_x_0m_a _cod_database_code 1571796 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.991 _shelx_estimated_absorpt_t_min 0.971 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C49(H49), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48) ; _shelx_res_file ; mo_lq_spiro_x_0m_a.res created by SHELXL-2014/7 TITL mo_LQ_SPIRO_X_0m_a.res in P-1 CELL 0.71073 10.5749 12.4865 12.8313 90.401 90.147 99.575 ZERR 2 0.0004 0.0005 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H UNIT 98 64 L.S. 4 PLAN 5 0 0 SIZE 0.13 0.3 0.42 TEMP 28.85 CONF HTAB BOND $H fmap 2 acta MORE -1 REM REM REM WGHT 0.066100 0.203000 FVAR 1.33584 C1 1 0.737509 0.471253 0.195354 11.00000 0.03838 0.03751 = 0.04301 0.00506 0.00184 0.00062 C49 1 0.881707 0.784056 -0.072027 11.00000 0.07680 0.06369 = 0.06944 0.02620 0.00885 -0.00155 AFIX 43 H49 2 0.920124 0.836021 -0.118777 11.00000 -1.20000 AFIX 0 C2 1 0.804319 0.812581 0.005074 11.00000 0.09315 0.04445 = 0.08524 0.01825 0.00903 0.01057 AFIX 43 H2 2 0.791492 0.884236 0.011392 11.00000 -1.20000 AFIX 0 C3 1 0.744913 0.735015 0.073862 11.00000 0.07396 0.05379 = 0.06153 0.01019 0.00944 0.01454 AFIX 43 H3 2 0.692596 0.755189 0.126111 11.00000 -1.20000 AFIX 0 C4 1 0.762567 0.628335 0.065634 11.00000 0.04591 0.04361 = 0.04492 0.00953 -0.00353 0.00280 C5 1 0.685397 0.541293 0.129014 11.00000 0.04298 0.04368 = 0.04384 0.00920 0.00049 0.00167 C6 1 0.552832 0.524800 0.118524 11.00000 0.04681 0.06203 = 0.05800 0.02157 -0.00289 0.00710 AFIX 43 H6 2 0.515081 0.574471 0.080722 11.00000 -1.20000 AFIX 0 C7 1 0.474943 0.436405 0.162760 11.00000 0.03723 0.07241 = 0.05820 0.01981 -0.00422 0.00121 AFIX 43 H7 2 0.386674 0.427125 0.152607 11.00000 -1.20000 AFIX 0 C8 1 0.526946 0.361582 0.221992 11.00000 0.03796 0.05070 = 0.04226 0.00628 0.00130 -0.00150 C9 1 0.439575 0.262905 0.260069 11.00000 0.03664 0.05228 = 0.04351 0.00760 -0.00113 -0.00304 C10 1 0.432895 0.164909 0.207364 11.00000 0.04075 0.05971 = 0.04499 0.00491 0.00330 -0.00259 AFIX 43 H10 2 0.489762 0.158876 0.153307 11.00000 -1.20000 AFIX 0 C11 1 0.341798 0.074854 0.234297 11.00000 0.04648 0.05051 = 0.04447 0.00409 0.00042 0.00064 C12 1 0.329389 -0.028480 0.173933 11.00000 0.06071 0.05223 = 0.04335 0.00657 0.00405 0.00014 C13 1 0.209268 -0.090243 0.155204 11.00000 0.07144 0.05904 = 0.06163 -0.00189 0.00856 -0.01095 AFIX 43 H13 2 0.136281 -0.066454 0.180425 11.00000 -1.20000 AFIX 0 C14 1 0.197283 -0.186494 0.099562 11.00000 0.10409 0.06258 = 0.07209 -0.00174 -0.00236 -0.01878 AFIX 43 H14 2 0.116275 -0.226756 0.087660 11.00000 -1.20000 AFIX 0 C15 1 0.304173 -0.223670 0.061381 11.00000 0.13071 0.06436 = 0.06647 -0.00733 -0.00175 0.01120 AFIX 43 H15 2 0.295954 -0.289252 0.025162 11.00000 -1.20000 AFIX 0 C16 1 0.902635 0.679000 -0.080400 11.00000 0.06316 0.06361 = 0.06059 0.00881 0.01541 -0.00067 AFIX 43 H16 2 0.956500 0.659752 -0.131944 11.00000 -1.20000 AFIX 0 C17 1 0.843181 0.601522 -0.011718 11.00000 0.05643 0.04815 = 0.05948 0.00818 0.00881 0.00397 AFIX 43 H17 2 0.857657 0.530284 -0.017662 11.00000 -1.20000 AFIX 0 C18 1 0.868041 0.476632 0.237242 11.00000 0.04079 0.03719 = 0.04746 0.00404 0.00007 0.00247 C19 1 0.982187 0.547302 0.218245 11.00000 0.04219 0.04115 = 0.06469 0.00933 0.00149 -0.00194 AFIX 43 H19 2 0.985707 0.600105 0.167093 11.00000 -1.20000 AFIX 0 C20 1 1.089476 0.537992 0.276039 11.00000 0.03906 0.05281 = 0.08374 0.00797 -0.00536 -0.00694 AFIX 43 H20 2 1.166192 0.584152 0.262987 11.00000 -1.20000 AFIX 0 C21 1 1.084634 0.460897 0.353240 11.00000 0.04452 0.06195 = 0.08617 0.01236 -0.01741 0.00075 AFIX 43 H21 2 1.157568 0.456936 0.392715 11.00000 -1.20000 AFIX 0 C22 1 0.972245 0.389305 0.372576 11.00000 0.05025 0.05414 = 0.06995 0.01712 -0.01197 0.00244 AFIX 43 H22 2 0.969372 0.336920 0.424071 11.00000 -1.20000 AFIX 0 C23 1 0.865161 0.397379 0.314040 11.00000 0.03949 0.03889 = 0.05225 0.00568 -0.00196 0.00100 C24 1 0.732832 0.326932 0.319972 11.00000 0.04045 0.04054 = 0.04681 0.00858 -0.00203 0.00091 C25 1 0.674908 0.319561 0.429267 11.00000 0.03940 0.05412 = 0.04846 0.01179 -0.00607 -0.00231 C26 1 0.655840 0.212368 0.463800 11.00000 0.04470 0.06456 = 0.06166 0.02490 -0.00852 -0.00441 C27 1 0.696797 0.143610 0.382520 11.00000 0.04917 0.04370 = 0.08118 0.01969 -0.01389 -0.00325 C28 1 0.700290 0.032801 0.378120 11.00000 0.07759 0.04759 = 0.11789 0.02490 -0.02151 -0.00177 AFIX 43 H28 2 0.670109 -0.011485 0.433736 11.00000 -1.20000 AFIX 0 C29 1 0.748084 -0.010554 0.292041 11.00000 0.09595 0.04444 = 0.15471 -0.00148 -0.03290 0.01247 AFIX 43 H29 2 0.750892 -0.084573 0.289483 11.00000 -1.20000 AFIX 0 C30 1 0.792671 0.054278 0.208057 11.00000 0.08840 0.06229 = 0.11887 -0.02477 -0.01331 0.01610 AFIX 43 H30 2 0.825447 0.023424 0.150017 11.00000 -1.20000 AFIX 0 C31 1 0.788702 0.164537 0.210072 11.00000 0.06366 0.05481 = 0.08200 -0.00596 -0.00577 0.00723 AFIX 43 H31 2 0.817884 0.208085 0.153701 11.00000 -1.20000 AFIX 0 C32 1 0.740819 0.208272 0.296961 11.00000 0.04373 0.04315 = 0.06310 0.00753 -0.00788 0.00048 C33 1 0.605931 0.188231 0.562953 11.00000 0.06187 0.09482 = 0.07316 0.04241 -0.00426 -0.00868 AFIX 43 H33 2 0.593885 0.117309 0.587337 11.00000 -1.20000 AFIX 0 C34 1 0.574800 0.270683 0.624123 11.00000 0.06568 0.13685 = 0.05555 0.02735 0.00518 -0.00469 AFIX 43 H34 2 0.541911 0.255109 0.690472 11.00000 -1.20000 AFIX 0 C35 1 0.591478 0.376177 0.588835 11.00000 0.06243 0.11657 = 0.05548 -0.00521 -0.00037 0.00178 AFIX 43 H35 2 0.568495 0.430675 0.630965 11.00000 -1.20000 AFIX 0 C36 1 0.642450 0.401359 0.490650 11.00000 0.05319 0.07245 = 0.05326 0.00211 -0.00363 0.00232 AFIX 43 H36 2 0.654427 0.472487 0.466822 11.00000 -1.20000 AFIX 0 C37 1 0.657552 0.383252 0.242143 11.00000 0.03902 0.03977 = 0.04145 0.00478 0.00120 0.00135 C38 1 0.356864 0.271150 0.341757 11.00000 0.04307 0.04880 = 0.05190 0.00324 0.00228 -0.00054 AFIX 43 H38 2 0.360995 0.337138 0.376727 11.00000 -1.20000 AFIX 0 C39 1 0.267092 0.182144 0.372810 11.00000 0.04003 0.04952 = 0.04759 0.00666 0.00367 0.00218 C40 1 0.181556 0.192711 0.462141 11.00000 0.04619 0.04390 = 0.05329 0.01108 0.00810 0.00552 C41 1 0.225169 0.258027 0.546973 11.00000 0.05632 0.05411 = 0.05903 0.00049 0.00855 0.00266 AFIX 43 H41 2 0.309386 0.294397 0.548130 11.00000 -1.20000 AFIX 0 C42 1 0.145547 0.269810 0.629547 11.00000 0.08134 0.06504 = 0.06293 -0.00194 0.01598 0.01085 AFIX 43 H42 2 0.176094 0.314063 0.685821 11.00000 -1.20000 AFIX 0 C43 1 0.020478 0.216022 0.628878 11.00000 0.08157 0.06345 = 0.07252 0.01438 0.03405 0.01945 AFIX 43 H43 2 -0.033466 0.224310 0.684429 11.00000 -1.20000 AFIX 0 C44 1 -0.023723 0.150748 0.546598 11.00000 0.05181 0.05594 = 0.07756 0.02089 0.01967 0.00752 AFIX 43 H44 2 -0.107749 0.113944 0.546591 11.00000 -1.20000 AFIX 0 C45 1 0.055243 0.138745 0.463112 11.00000 0.04911 0.04902 = 0.06129 0.01163 0.00860 0.00313 AFIX 43 H45 2 0.023783 0.094315 0.407204 11.00000 -1.20000 AFIX 0 C46 1 0.260598 0.086089 0.317570 11.00000 0.04704 0.04882 = 0.04983 0.00844 0.00555 -0.00328 AFIX 43 H46 2 0.199899 0.026806 0.336609 11.00000 -1.20000 AFIX 0 C47 1 0.435825 -0.065726 0.133573 11.00000 0.06985 0.07490 = 0.05892 -0.00295 0.00224 0.01332 AFIX 43 H47 2 0.517034 -0.025309 0.144161 11.00000 -1.20000 AFIX 0 C48 1 0.422787 -0.162069 0.077854 11.00000 0.10494 0.08307 = 0.06535 -0.01003 0.00038 0.03251 AFIX 43 H48 2 0.495284 -0.185480 0.051174 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_LQ_SPIRO_X_0m_a.res in P-1 REM R1 = 0.0582 for 4791 Fo > 4sig(Fo) and 0.1014 for all 7628 data REM 442 parameters refined using 0 restraints END WGHT 0.0660 0.2030 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.194, deepest hole -0.212, 1-sigma level 0.036 Q1 1 0.8002 0.3574 0.3209 11.00000 0.05 0.19 Q2 1 0.5780 0.4680 0.0624 11.00000 0.05 0.19 Q3 1 0.8183 0.4589 0.1797 11.00000 0.05 0.17 Q4 1 0.7724 0.5996 0.0206 11.00000 0.05 0.15 Q5 1 0.0992 -0.0547 0.1559 11.00000 0.05 0.15 ; _shelx_res_checksum 92010 _shelx_hkl_file ; 1 0 0 433.66 41.80 3 0 0 527.05 50.69 4 0 0 537.25 47.70 4 0 0 495.75 51.09 5 0 0 10.60 4.70 5 0 0 4.80 1.10 5 0 0 5.10 1.70 6 0 0 28.50 7.90 7 0 0 156.78 15.90 7 0 0 136.49 20.10 7 0 0 166.88 16.60 8 0 0 3.50 2.30 8 0 0 7.90 3.30 8 0 0 14.50 7.80 9 0 0 380.56 36.30 9 0 0 374.86 37.50 9 0 0 363.66 43.20 10 0 0 192.78 20.20 10 0 0 141.49 26.20 10 0 0 170.98 18.90 11 0 0 7.00 5.30 11 0 0 21.10 11.70 12 0 0 31.10 8.90 12 0 0 71.19 17.70 12 0 0 39.20 9.30 13 0 0 50.19 11.00 13 0 0 60.29 11.30 13 0 0 29.10 16.00 13 -1 0 36.80 10.80 13 -1 0 48.10 11.80 13 -1 0 76.79 19.40 12 -1 0 -2.40 5.30 12 -1 0 -3.60 8.40 12 -1 0 10.70 6.70 11 -1 0 59.99 11.20 11 -1 0 40.60 15.20 11 -1 0 59.99 10.50 10 -1 0 -7.30 3.60 10 -1 0 2.80 4.30 10 -1 0 3.80 7.80 9 -1 0 5.10 3.70 9 -1 0 14.10 5.00 9 -1 0 1.60 5.20 8 -1 0 345.07 40.00 8 -1 0 340.07 34.10 8 -1 0 368.56 35.10 7 -1 0 143.79 20.70 7 -1 0 165.78 16.90 7 -1 0 153.78 16.10 6 -1 0 74.39 8.80 6 -1 0 69.39 12.90 5 -1 0 1710.33 153.98 5 -1 0 1669.73 154.28 4 -1 0 366.46 33.70 4 -1 0 356.56 33.90 3 -1 0 122.39 12.10 3 -1 0 126.39 12.20 2 -1 0 208.08 19.80 2 -1 0 180.08 19.70 -2 1 0 201.58 19.40 -2 1 0 245.08 19.50 1 -1 0 1321.67 116.59 1 -1 0 1175.68 116.49 -1 1 0 1222.48 116.49 -1 1 0 1399.56 116.49 -1 -1 0 122.09 12.70 -1 -1 0 148.99 12.60 1 1 0 113.79 12.70 1 1 0 136.59 13.00 1 1 0 144.59 12.60 -3 -1 0 149.49 19.00 3 1 0 177.48 19.30 3 1 0 193.18 17.30 3 1 0 199.88 17.40 4 1 0 1771.52 173.78 4 1 0 1924.71 170.88 4 1 0 1935.81 171.08 5 1 0 281.57 34.80 5 1 0 376.36 31.70 5 1 0 334.77 32.00 6 1 0 18.40 6.50 6 1 0 26.90 4.40 7 1 0 -0.50 2.00 7 1 0 2.80 1.50 7 1 0 -1.40 3.40 8 1 0 157.28 15.30 8 1 0 147.09 21.20 8 1 0 144.89 16.40 9 1 0 51.29 13.30 9 1 0 39.30 7.60 9 1 0 43.40 6.30 10 1 0 60.49 9.90 10 1 0 47.50 13.90 10 1 0 58.19 8.50 11 1 0 -0.20 7.60 11 1 0 15.30 5.00 12 1 0 22.20 7.30 12 1 0 34.90 11.90 12 1 0 31.90 8.20 13 1 0 1.90 6.80 13 1 0 6.80 6.50 13 1 0 13.90 11.40 13 -2 0 42.20 15.30 13 -2 0 20.70 9.90 13 -2 0 26.80 10.80 12 -2 0 23.60 8.20 12 -2 0 30.70 13.40 12 -2 0 19.70 8.40 11 -2 0 52.49 16.50 11 -2 0 61.19 12.10 11 -2 0 72.99 12.30 10 -2 0 -3.30 4.40 10 -2 0 -3.20 6.60 9 -2 0 138.79 17.90 9 -2 0 138.19 24.30 9 -2 0 168.88 18.00 8 -2 0 23.40 6.20 8 -2 0 15.60 8.60 8 -2 0 34.40 6.70 7 -2 0 16.30 4.60 7 -2 0 12.50 6.30 7 -2 0 16.70 4.50 6 -2 0 12.50 3.70 6 -2 0 12.00 3.60 5 -2 0 1183.48 107.99 5 -2 0 1152.88 107.89 4 -2 0 623.44 56.59 4 -2 0 582.94 56.59 3 -2 0 335.67 34.00 3 -2 0 341.17 33.80 -3 2 0 382.76 33.50 2 -2 0 72.99 7.90 -2 2 0 60.59 7.50 -2 2 0 66.49 8.00 1 -2 0 1.50 1.30 -1 2 0 -1.40 0.90 0 -2 0 2418.06 214.28 0 2 0 2281.77 214.88 -1 -2 0 574.44 47.70 -1 -2 0 525.95 47.30 -1 -2 0 452.65 47.50 1 2 0 546.05 47.40 1 2 0 451.65 47.60 -2 -2 0 1109.79 112.09 -2 -2 0 1116.39 112.99 -2 -2 0 1359.16 111.99 2 2 0 1356.26 112.19 2 2 0 1144.99 112.49 2 2 0 1278.07 112.99 -3 -2 0 218.08 25.70 3 2 0 283.87 24.40 3 2 0 265.47 24.80 3 2 0 247.38 25.70 4 2 0 678.53 63.89 4 2 0 675.03 65.69 4 2 0 711.63 63.69 -5 -2 0 538.85 61.39 5 2 0 703.43 58.89 6 2 0 219.28 26.30 6 2 0 250.27 23.20 6 2 0 231.08 23.20 7 2 0 0.80 2.20 7 2 0 3.00 4.40 8 2 0 35.40 6.10 8 2 0 36.70 10.70 8 2 0 27.00 4.70 9 2 0 88.69 17.10 9 2 0 94.69 10.30 9 2 0 78.39 11.10 10 2 0 24.30 10.10 10 2 0 40.60 7.70 10 2 0 48.00 7.30 11 2 0 23.80 11.30 11 2 0 55.89 9.20 11 2 0 41.00 7.90 12 2 0 35.20 8.50 12 2 0 34.00 13.40 12 2 0 37.80 8.30 13 2 0 19.20 12.70 13 2 0 29.90 9.70 13 2 0 26.20 7.70 13 -3 0 35.00 11.90 13 -3 0 46.40 18.30 13 -3 0 43.70 14.70 12 -3 0 5.70 10.80 12 -3 0 13.90 7.80 12 -3 0 1.90 7.00 11 -3 0 81.59 14.20 11 -3 0 75.19 13.80 11 -3 0 95.39 20.80 10 -3 0 147.99 19.40 10 -3 0 139.29 26.50 10 -3 0 156.28 19.20 9 -3 0 8.10 5.30 9 -3 0 -1.80 4.40 9 -3 0 4.60 6.40 8 -3 0 93.29 18.20 8 -3 0 114.29 14.10 8 -3 0 97.99 13.60 7 -3 0 31.30 7.10 7 -3 0 34.00 7.40 6 -3 0 46.10 8.20 6 -3 0 38.40 7.70 5 -3 0 17.40 4.80 5 -3 0 25.50 5.60 -5 3 0 21.40 2.70 -5 3 0 21.00 3.00 4 -3 0 167.38 19.40 4 -3 0 175.98 19.30 -4 3 0 172.08 18.50 -4 3 0 214.58 18.60 3 -3 0 3.10 2.10 3 -3 0 5.90 2.50 -3 3 0 7.20 2.50 -3 3 0 6.50 2.50 2 -3 0 2429.36 228.78 2 -3 0 2472.35 228.78 -2 3 0 2704.43 228.78 -2 3 0 2403.56 228.68 -1 -3 0 71.49 8.70 -1 -3 0 82.99 8.20 -1 -3 0 64.59 8.00 1 3 0 61.99 8.50 1 3 0 76.39 8.20 1 3 0 67.79 8.20 -2 -3 0 4.10 2.60 -2 -3 0 7.10 2.60 -2 -3 0 5.50 2.00 2 3 0 8.20 2.80 2 3 0 3.80 2.40 2 3 0 7.10 2.10 -3 -3 0 1332.67 116.59 -3 -3 0 1175.58 118.39 -3 -3 0 1129.99 116.79 3 3 0 1333.57 117.19 3 3 0 1230.08 117.79 3 3 0 1469.25 118.49 -4 -3 0 667.53 74.49 4 3 0 810.82 73.49 4 3 0 828.12 74.49 4 3 0 825.62 72.79 -5 -3 0 524.65 60.49 5 3 0 658.43 58.79 5 3 0 676.83 58.19 5 3 0 604.14 60.29 -6 -3 0 186.88 24.70 6 3 0 195.78 24.20 6 3 0 223.78 21.80 6 3 0 246.48 22.40 -7 -3 0 78.29 15.70 7 3 0 99.19 15.00 7 3 0 112.59 11.90 7 3 0 104.49 12.10 8 3 0 12.10 3.90 8 3 0 23.90 8.30 9 3 0 20.20 4.30 9 3 0 2.20 6.20 9 3 0 14.40 4.50 10 3 0 3.30 3.90 10 3 0 2.40 6.40 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8.80 11 -5 0 12.80 10.80 10 -5 0 15.50 6.60 10 -5 0 2.00 8.20 10 -5 0 12.70 7.80 9 -5 0 58.19 11.40 9 -5 0 34.90 10.20 8 -5 0 8.40 6.00 8 -5 0 17.00 7.00 7 -5 0 190.38 22.50 7 -5 0 169.58 21.50 -7 5 0 186.98 17.90 6 -5 0 423.96 44.00 6 -5 0 410.76 43.80 -6 5 0 446.36 42.00 5 -5 0 663.23 69.19 5 -5 0 642.14 68.89 -5 5 0 843.12 68.09 -5 5 0 691.73 68.19 4 -5 0 6.10 4.10 4 -5 0 7.30 4.20 -4 5 0 7.60 3.70 -4 5 0 3.10 3.00 3 -5 0 21.30 5.90 3 -5 0 25.60 7.00 -3 5 0 29.20 6.60 -3 5 0 22.90 6.10 2 -5 0 1561.14 144.19 2 -5 0 1456.05 144.39 -2 5 0 1654.43 144.39 -2 5 0 1531.35 144.29 1 -5 0 497.65 49.60 1 -5 0 441.56 47.90 1 -5 0 530.05 49.10 -1 5 0 522.95 49.40 -1 5 0 530.75 49.60 0 -5 0 3517.65 298.67 0 -5 0 3265.17 297.77 0 -5 0 2958.40 299.17 0 5 0 3350.06 299.07 0 5 0 3233.48 299.27 -1 -5 0 398.16 37.30 -1 -5 0 321.67 38.30 -1 -5 0 407.46 37.80 1 5 0 372.06 38.10 1 5 0 407.56 37.70 1 5 0 396.56 38.90 -2 -5 0 210.38 21.10 -2 -5 0 196.98 21.20 -2 -5 0 176.78 21.90 2 5 0 212.18 21.60 2 5 0 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148.49 18.40 -8 -8 0 32.40 11.80 8 8 0 27.40 9.90 8 8 0 25.60 8.30 8 8 0 33.20 8.80 -9 -8 0 16.20 11.50 9 8 0 12.50 7.40 9 8 0 12.60 7.30 -10 -8 0 -3.10 14.20 10 8 0 4.20 6.70 10 8 0 13.90 8.50 10 8 0 1.70 7.00 12 -9 0 22.70 13.90 12 -9 0 -6.40 10.90 11 -9 0 -4.60 12.40 11 -9 0 14.70 10.70 10 -9 0 118.99 22.90 10 -9 0 143.99 25.30 9 -9 0 0.10 7.90 9 -9 0 7.20 10.20 -9 9 0 8.80 4.50 8 -9 0 4.20 8.50 8 -9 0 7.30 7.90 -8 9 0 6.20 6.70 -8 9 0 -1.50 4.30 7 -9 0 44.90 12.40 7 -9 0 49.70 13.10 -7 9 0 42.10 10.80 -7 9 0 53.39 11.10 6 -9 0 69.19 14.20 6 -9 0 49.50 12.90 -6 9 0 45.70 11.60 5 -9 0 135.99 22.00 5 -9 0 111.19 21.20 -5 9 0 156.08 19.70 -5 9 0 131.09 19.10 4 -9 0 31.00 8.80 4 -9 0 6.00 5.70 -4 9 0 25.60 8.40 -4 9 0 17.40 8.20 3 -9 0 237.38 31.30 3 -9 0 304.87 31.40 -3 9 0 264.17 30.90 -3 9 0 246.88 30.90 2 -9 0 -2.60 4.80 2 -9 0 -1.90 4.20 -2 9 0 0.90 4.50 -2 9 0 -1.00 4.60 1 -9 0 70.09 11.90 1 -9 0 36.60 11.50 1 -9 0 75.49 13.40 -1 9 0 62.09 13.10 -1 9 0 67.29 13.80 0 -9 0 354.16 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51.19 13.30 -2 10 -7 149.69 21.00 2 -10 7 141.19 24.60 -3 10 -7 25.10 9.40 -3 10 -7 30.50 11.30 3 -10 7 33.30 10.70 3 -10 7 9.70 8.50 3 -10 7 23.00 9.40 -4 10 -7 251.67 27.90 -4 10 -7 204.08 28.80 4 -10 7 207.88 29.10 4 -10 7 226.78 28.70 4 -10 7 226.78 28.60 -5 10 -7 19.60 8.10 -5 10 -7 23.60 10.20 5 -10 7 38.20 12.00 5 -10 7 17.70 9.30 5 -10 7 3.80 10.00 -6 10 -7 3.00 7.40 -6 10 -7 23.30 7.70 6 -10 7 1.70 7.70 6 -10 7 1.70 7.40 6 -10 7 28.80 11.10 -7 10 -7 9.90 8.10 7 -10 7 9.20 9.10 7 -10 7 12.30 9.40 -8 10 -7 11.20 7.50 -8 10 -7 19.30 6.90 8 -10 7 53.29 13.70 8 -10 7 8.90 11.50 8 -10 7 45.30 13.20 9 -10 7 -14.70 9.10 9 -10 7 5.70 9.00 10 -10 7 14.40 12.30 10 -10 7 52.89 14.90 8 9 -7 23.60 10.00 -8 -9 7 13.00 8.60 -8 -9 7 1.10 13.00 7 9 -7 64.19 15.30 7 9 -7 53.29 15.00 -7 -9 7 42.10 12.10 -7 -9 7 60.89 13.90 6 9 -7 6.80 8.40 6 9 -7 0.60 7.80 6 9 -7 12.90 8.00 -6 -9 7 13.00 12.20 -6 -9 7 1.10 8.60 -6 -9 7 4.70 7.60 5 9 -7 4.90 7.30 5 9 -7 -1.80 7.30 5 9 -7 -16.20 5.90 -5 -9 7 -11.00 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23.70 10.60 6 7 -9 24.60 10.30 -6 -7 9 37.80 11.10 -6 -7 9 20.60 13.60 -6 -7 9 12.10 11.20 5 7 -9 62.69 14.80 5 7 -9 35.00 11.70 5 7 -9 40.80 12.50 -5 -7 9 34.40 12.40 -5 -7 9 71.99 15.40 4 7 -9 25.40 10.00 4 7 -9 6.60 6.30 4 7 -9 9.90 7.40 -4 -7 9 4.80 8.30 3 7 -9 0.10 6.50 3 7 -9 13.60 7.70 -3 -7 9 -5.30 5.90 -3 -7 9 -2.10 7.00 -3 -7 9 3.60 7.20 2 7 -9 -2.70 4.90 2 7 -9 7.20 6.30 -2 -7 9 9.80 7.80 -2 -7 9 -10.20 7.10 -2 -7 9 -3.60 5.90 1 7 -9 753.22 74.89 1 7 -9 773.02 75.29 1 7 -9 673.83 73.89 -1 -7 9 698.43 74.29 -1 -7 9 897.91 76.99 -1 -7 9 663.13 74.59 0 7 -9 207.38 26.70 0 7 -9 194.08 26.60 0 7 -9 213.58 27.10 0 -7 9 235.38 28.20 0 -7 9 223.68 27.90 -1 7 -9 294.97 33.90 -1 7 -9 331.97 35.20 -1 7 -9 227.98 32.30 1 -7 9 349.67 35.70 1 -7 9 266.07 33.30 1 -7 9 322.57 34.40 -2 7 -9 3.90 6.30 -2 7 -9 -6.20 4.80 2 -7 9 -3.70 4.40 2 -7 9 1.30 5.30 -3 7 -9 76.39 14.30 -3 7 -9 90.49 15.90 3 -7 9 87.59 15.60 3 -7 9 80.09 15.20 -4 7 -9 38.40 10.40 -4 7 -9 40.50 10.60 4 -7 9 65.79 12.90 4 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26.10 -3 -6 9 42.70 13.10 -3 -6 9 63.29 13.70 -3 -6 9 41.70 12.60 2 6 -9 -8.10 9.90 2 6 -9 3.20 5.70 2 6 -9 12.90 8.00 -2 -6 9 -1.00 6.90 -2 -6 9 1.10 6.70 1 6 -9 59.99 13.30 1 6 -9 52.99 12.90 1 6 -9 45.90 11.80 -1 -6 9 49.00 12.90 -1 -6 9 25.40 10.70 0 6 -9 655.03 67.19 0 6 -9 750.62 68.09 0 6 -9 622.04 66.49 0 -6 9 662.13 65.79 0 -6 9 653.33 67.39 0 -6 9 648.64 67.09 -1 6 -9 291.77 31.80 -1 6 -9 233.48 30.00 -1 6 -9 272.07 31.20 1 -6 9 293.27 31.60 1 -6 9 266.87 30.00 1 -6 9 262.27 31.50 -2 6 -9 29.00 9.00 2 -6 9 27.20 8.50 2 -6 9 21.10 7.90 2 -6 9 20.80 7.00 -3 6 -9 143.09 18.80 -3 6 -9 116.49 17.80 3 -6 9 146.39 18.50 3 -6 9 119.49 18.20 3 -6 9 163.28 19.70 -4 6 -9 74.59 13.60 -4 6 -9 72.89 13.70 4 -6 9 76.79 13.40 4 -6 9 90.39 15.10 4 -6 9 72.99 14.30 -5 6 -9 -2.30 4.00 -5 6 -9 2.90 4.90 5 -6 9 0.40 4.60 5 -6 9 -4.80 5.10 5 -6 9 -1.00 5.30 -6 6 -9 1.70 4.20 6 -6 9 6.20 5.90 6 -6 9 11.30 5.60 6 -6 9 12.20 6.80 7 -6 9 15.40 7.20 7 -6 9 8.00 6.50 8 -6 9 1.60 6.60 8 -6 9 -3.10 6.50 9 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283.07 30.00 -1 -5 9 272.17 31.60 0 5 -9 216.88 25.30 0 5 -9 177.78 24.60 0 5 -9 205.28 24.60 0 -5 9 211.68 24.00 0 -5 9 201.78 25.30 0 -5 9 202.38 25.20 -1 5 -9 503.95 52.09 -1 5 -9 610.34 53.99 -1 5 -9 495.25 52.89 1 -5 9 560.64 52.29 1 -5 9 524.05 52.99 1 -5 9 411.66 51.79 -2 5 -9 464.65 44.80 -2 5 -9 338.37 43.30 2 -5 9 446.36 44.70 2 -5 9 406.26 43.20 2 -5 9 467.75 44.40 -3 5 -9 58.09 12.90 -3 5 -9 93.19 14.70 3 -5 9 103.99 14.10 3 -5 9 70.69 12.80 3 -5 9 83.29 14.70 -4 5 -9 8.80 5.80 -4 5 -9 20.70 6.80 4 -5 9 16.90 6.50 4 -5 9 12.60 6.00 4 -5 9 13.40 6.30 -5 5 -9 28.90 7.50 -5 5 -9 17.50 5.60 5 -5 9 15.60 6.70 5 -5 9 23.60 7.30 5 -5 9 22.70 7.50 -6 5 -9 226.48 24.70 -6 5 -9 230.88 25.00 6 -5 9 293.57 29.30 6 -5 9 266.57 27.60 6 -5 9 246.28 27.90 7 -5 9 2.90 4.80 7 -5 9 9.40 6.00 7 -5 9 1.50 5.00 8 -5 9 144.99 18.90 8 -5 9 153.68 20.20 8 -5 9 166.38 21.50 9 -5 9 -5.70 6.10 9 -5 9 3.10 7.30 10 -5 9 63.29 13.60 10 -5 9 56.59 12.70 10 -5 9 57.29 14.20 11 -5 9 -7.10 8.20 11 -5 9 -4.20 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223.08 30.40 0 5 -10 30.20 8.50 0 5 -10 10.40 6.00 0 5 -10 2.50 6.70 0 -5 10 15.80 8.30 0 -5 10 11.50 6.50 0 -5 10 1.10 6.70 -1 5 -10 73.89 14.10 -1 5 -10 86.79 15.30 -1 5 -10 77.79 15.90 1 -5 10 84.59 15.40 1 -5 10 90.29 16.20 1 -5 10 92.89 15.00 -2 5 -10 9.90 6.10 -2 5 -10 3.30 5.60 2 -5 10 4.50 4.70 2 -5 10 1.10 5.00 2 -5 10 -3.40 4.20 -3 5 -10 170.08 25.20 -3 5 -10 234.48 26.00 3 -5 10 199.38 25.30 3 -5 10 244.08 25.50 3 -5 10 210.88 25.10 -4 5 -10 182.08 23.00 4 -5 10 200.08 23.30 4 -5 10 195.78 24.10 4 -5 10 204.28 23.80 -5 5 -10 -6.80 5.10 -5 5 -10 2.70 4.70 5 -5 10 7.80 5.70 5 -5 10 14.80 6.40 5 -5 10 15.60 6.60 -6 5 -10 21.70 6.30 -6 5 -10 31.90 6.10 6 -5 10 33.70 9.10 6 -5 10 31.50 8.40 6 -5 10 45.80 10.10 7 -5 10 1.50 6.50 7 -5 10 2.00 4.70 7 -5 10 3.00 6.00 8 -5 10 20.10 7.30 8 -5 10 19.10 8.20 8 -5 10 23.10 8.50 9 -5 10 21.80 8.10 9 -5 10 -3.80 5.40 9 -5 10 -2.40 7.40 10 -5 10 -3.00 8.80 10 -5 10 10.10 8.20 9 4 -10 15.90 11.00 9 4 -10 20.40 16.60 -9 -4 10 -19.30 10.70 -9 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-15 -9.30 8.90 3 0 -15 4.60 8.80 -3 0 15 -0.10 8.00 -3 0 15 10.90 10.30 2 0 -15 -13.60 8.90 2 0 -15 -1.30 8.30 -2 0 15 -5.30 8.90 -2 0 15 -9.60 7.60 1 0 -15 34.10 11.40 1 0 -15 11.00 14.70 1 0 -15 -0.40 6.80 -1 0 15 -2.40 7.30 -1 0 15 7.60 9.80 0 0 -15 -1.20 14.10 0 0 -15 -5.80 8.60 0 0 -15 -0.50 5.70 0 0 15 -6.60 7.40 0 0 15 8.40 7.80 -1 0 -15 15.20 10.60 -1 0 -15 7.10 5.70 1 0 15 11.40 9.50 1 0 15 14.50 8.20 -2 0 -15 16.70 12.10 2 0 15 10.90 10.00 2 0 15 3.00 6.70 -3 0 -15 31.00 9.70 -3 0 -15 20.50 12.90 3 0 15 13.00 10.80 3 0 15 19.10 7.80 -4 0 -15 8.20 6.70 4 0 15 19.10 11.10 4 0 15 7.40 5.50 5 0 15 4.90 4.30 5 0 15 13.60 10.50 6 -1 -15 -10.20 12.20 6 -1 -15 14.20 11.00 5 -1 -15 -20.10 8.80 5 -1 -15 -4.50 10.00 -5 1 15 5.90 12.00 4 -1 -15 5.80 10.30 4 -1 -15 16.40 12.40 -4 1 15 4.40 11.50 -4 1 15 9.70 10.40 3 -1 -15 -1.30 7.80 3 -1 -15 -11.10 8.40 -3 1 15 3.90 8.40 -3 1 15 3.00 8.70 2 -1 -15 -10.00 7.30 2 -1 -15 2.90 6.70 -2 1 15 0.20 9.50 -2 1 15 7.90 8.90 1 -1 -15 0.10 5.80 1 -1 -15 -2.80 8.60 1 -1 -15 13.80 13.90 -1 1 15 -12.20 6.40 -1 1 15 -3.10 8.20 0 -1 -15 12.70 14.20 0 -1 -15 10.20 8.60 0 -1 -15 -1.70 5.30 0 1 15 -4.20 6.30 0 1 15 -1.40 8.60 -1 -1 -15 5.00 4.50 -1 -1 -15 10.20 9.50 1 1 15 1.80 5.90 1 1 15 14.90 10.20 -2 -1 -15 40.40 15.50 -2 -1 -15 57.19 12.90 2 1 15 28.10 8.50 2 1 15 42.30 13.80 -3 -1 -15 3.70 7.20 -3 -1 -15 15.20 12.20 3 1 15 -7.40 10.20 -4 -1 -15 12.10 9.50 -4 -1 -15 1.60 6.10 4 1 15 15.80 11.40 5 1 15 -8.50 9.70 5 -2 -15 -3.40 9.10 5 -2 -15 -4.10 10.40 4 -2 -15 -2.40 8.40 4 -2 -15 -2.70 11.80 -4 2 15 8.10 10.20 3 -2 -15 -8.00 9.10 3 -2 -15 -1.20 8.90 -3 2 15 -6.40 8.00 2 -2 -15 6.90 6.90 2 -2 -15 9.90 9.60 -2 2 15 3.80 11.00 1 -2 -15 19.60 10.60 1 -2 -15 -1.50 15.00 1 -2 -15 13.00 6.50 -1 2 15 -4.70 10.90 0 -2 -15 -2.80 4.90 0 -2 -15 -5.20 7.60 0 -2 -15 7.90 13.10 0 2 15 15.00 9.90 -1 -2 -15 9.80 10.00 1 2 15 29.10 13.10 -2 -2 -15 19.40 14.00 -2 -2 -15 48.00 11.70 2 2 15 36.70 15.10 -3 -2 -15 14.90 8.00 -3 -2 -15 32.80 12.60 3 2 15 -4.70 11.40 -4 -2 -15 40.10 11.70 -4 -2 -15 52.09 9.50 4 2 15 74.39 19.30 5 2 15 26.30 14.00 5 -3 -15 -3.30 9.80 5 -3 -15 -3.50 10.10 -5 3 15 28.60 15.00 4 -3 -15 43.90 13.70 4 -3 -15 60.19 16.90 3 -3 -15 27.10 10.30 3 -3 -15 11.70 11.90 -3 3 15 35.80 13.60 2 -3 -15 12.30 11.10 2 -3 -15 26.20 9.10 -2 3 15 22.00 11.90 1 -3 -15 22.60 11.50 1 -3 -15 38.70 9.20 1 -3 -15 21.20 17.20 -1 3 15 8.80 11.30 0 -3 -15 1.80 7.40 0 -3 -15 1.00 15.20 0 -3 -15 -5.70 3.90 0 3 15 -14.10 10.00 -1 -3 -15 0.90 9.40 1 3 15 -6.80 11.70 -2 -3 -15 57.49 14.40 -2 -3 -15 49.20 16.60 2 3 15 50.69 18.90 -3 -3 -15 -8.50 10.90 -3 -3 -15 3.50 6.90 3 3 15 12.50 11.30 -4 -3 -15 17.00 8.00 -4 -3 -15 19.00 7.90 4 3 15 21.40 13.70 5 -4 -15 0.90 12.40 5 -4 -15 -1.10 8.70 -5 4 15 18.40 12.40 4 -4 -15 37.80 12.60 -4 4 15 14.50 14.60 3 -4 -15 10.30 11.70 3 -4 -15 3.10 7.20 2 -4 -15 4.80 6.50 2 -4 -15 22.80 13.00 -2 4 15 16.90 12.40 1 -4 -15 39.40 8.60 1 -4 -15 20.20 19.40 1 -4 -15 26.80 12.60 -1 4 15 44.00 16.40 0 -4 -15 3.70 4.10 0 -4 -15 16.10 15.10 0 -4 -15 1.40 8.80 0 4 15 4.30 10.70 -1 -4 -15 6.30 9.30 1 4 15 1.10 12.20 -2 -4 -15 3.10 9.00 -2 -4 -15 14.60 13.00 2 4 15 -13.80 9.30 -3 -4 -15 23.90 12.30 -3 -4 -15 11.50 8.00 3 4 15 14.60 12.70 -4 -4 -15 -15.20 6.50 4 4 15 -13.80 11.00 4 -5 -15 -6.50 9.00 4 -5 -15 18.50 11.40 -4 5 15 9.50 11.80 3 -5 -15 15.60 14.30 3 -5 -15 16.90 10.00 -3 5 15 36.70 15.00 2 -5 -15 1.70 6.40 2 -5 -15 -5.60 9.40 -2 5 15 20.10 14.10 1 -5 -15 -5.40 10.20 1 -5 -15 0.10 4.90 0 -5 -15 18.70 16.90 0 -5 -15 2.90 3.10 0 -5 -15 -3.80 9.90 -1 -5 -15 17.80 22.80 -1 -5 -15 26.40 11.00 1 5 15 -7.00 14.50 -2 -5 -15 36.10 15.70 -2 -5 -15 -0.40 8.90 2 5 15 0.20 15.70 -3 -5 -15 23.90 8.80 -3 -5 -15 28.40 12.70 3 5 15 16.00 15.80 3 -6 -15 2.40 8.50 3 -6 -15 -26.30 10.70 -3 6 15 -30.40 10.40 2 -6 -15 -5.40 6.10 2 -6 -15 21.80 13.80 -2 6 15 3.30 11.70 1 -6 -15 7.50 4.80 1 -6 -15 9.30 12.40 -1 6 15 1.40 11.20 0 -6 -15 -7.90 10.50 0 -6 -15 -4.40 16.50 0 6 15 -26.10 11.60 -1 -6 -15 -16.30 17.10 -1 -6 -15 2.40 10.40 1 6 15 21.00 15.50 -2 -6 -15 -11.10 14.00 -2 -6 -15 1.90 13.30 2 6 15 6.60 15.70 1 -7 -15 3.00 12.90 1 4 -16 13.00 12.70 1 4 -16 24.00 11.40 -1 -4 16 15.10 11.90 0 4 -16 -1.60 8.30 0 4 -16 13.40 12.40 0 -4 16 -3.90 10.40 0 -4 16 -8.90 8.00 -1 4 -16 -6.90 10.40 1 -4 16 1.50 9.50 1 -4 16 0.30 10.60 -2 4 -16 13.00 18.10 -2 4 -16 6.80 11.90 2 -4 16 14.00 11.40 2 -4 16 -23.80 18.50 2 3 -16 14.20 12.30 2 3 -16 21.00 11.10 -2 -3 16 18.10 10.30 1 3 -16 5.60 11.20 1 3 -16 0.70 11.20 -1 -3 16 18.80 12.00 -1 -3 16 4.90 10.00 0 3 -16 3.10 8.80 0 3 -16 2.10 8.30 0 -3 16 4.50 11.40 0 -3 16 -11.00 8.30 -1 3 -16 26.30 13.00 1 -3 16 8.20 11.30 1 -3 16 30.20 13.00 -2 3 -16 40.80 13.40 -2 3 -16 25.00 15.90 2 -3 16 25.10 11.80 2 -3 16 18.60 10.70 -3 3 -16 1.20 9.80 3 -3 16 11.20 10.00 3 -3 16 4.80 9.80 3 2 -16 12.60 13.00 3 2 -16 -7.50 10.20 -3 -2 16 16.80 10.40 2 2 -16 -2.40 9.00 2 2 -16 -3.80 12.10 -2 -2 16 -2.90 8.10 -2 -2 16 11.90 12.70 1 2 -16 28.70 11.50 1 2 -16 18.30 12.10 -1 -2 16 29.90 14.80 -1 -2 16 55.59 14.20 0 2 -16 -0.30 9.80 0 2 -16 5.30 7.80 0 -2 16 0.00 9.60 0 -2 16 15.70 10.50 -1 2 -16 -27.50 16.30 -1 2 -16 -1.10 10.20 1 -2 16 16.20 12.30 1 -2 16 -0.10 8.60 -2 2 -16 -23.60 14.70 -2 2 -16 10.70 10.90 2 -2 16 12.80 9.10 2 -2 16 4.10 10.90 -3 2 -16 -4.60 11.10 3 -2 16 4.20 7.90 3 -2 16 -7.40 12.40 3 1 -16 8.60 11.70 3 1 -16 6.10 10.30 -3 -1 16 12.30 10.70 -3 -1 16 -11.00 11.80 2 1 -16 -1.10 10.10 2 1 -16 37.70 12.10 -2 -1 16 10.70 11.00 -2 -1 16 28.60 12.50 1 1 -16 -0.60 8.20 1 1 -16 -0.10 9.10 -1 -1 16 -14.40 7.90 -1 -1 16 -4.30 9.80 0 1 -16 -6.60 7.40 0 1 -16 17.50 11.10 0 -1 16 7.10 8.90 0 -1 16 5.50 11.50 -1 1 -16 13.20 10.60 -1 1 -16 11.30 16.20 1 -1 16 -1.30 8.40 -2 1 -16 56.99 14.10 2 -1 16 27.50 10.40 -3 1 -16 18.90 13.30 -3 1 -16 22.60 10.90 3 -1 16 14.30 8.50 3 0 -16 114.89 20.40 3 0 -16 74.29 22.80 -3 0 16 122.09 24.20 -3 0 16 68.69 19.60 2 0 -16 3.60 10.80 2 0 -16 16.10 9.90 -2 0 16 23.30 11.80 -2 0 16 3.90 11.30 1 0 -16 -10.30 9.10 -1 0 16 13.00 10.20 -1 0 16 -14.90 8.40 0 0 -16 37.40 14.90 0 0 -16 41.90 11.00 0 0 16 35.70 12.10 -1 0 -16 41.50 17.80 -1 0 -16 11.30 9.90 1 0 16 7.60 8.30 -2 0 -16 74.39 16.40 -3 0 -16 20.20 14.30 -3 0 -16 15.60 10.00 3 0 16 -1.70 6.40 3 -1 -16 -6.40 8.90 -3 1 16 6.90 12.50 2 -1 -16 23.80 11.10 2 -1 -16 8.80 11.50 -2 1 16 15.20 10.90 -2 1 16 26.40 13.20 1 -1 -16 25.50 11.70 1 -1 -16 13.80 8.60 -1 1 16 3.40 10.30 -1 1 16 18.30 11.10 0 -1 -16 0.90 6.10 0 -1 -16 24.20 20.70 0 -1 -16 5.30 11.10 0 1 16 9.10 9.20 0 1 16 23.00 13.40 -1 -1 -16 3.40 9.20 -1 -1 -16 -7.50 15.70 -2 -1 -16 11.10 9.70 -3 -1 -16 35.90 16.20 -3 -1 -16 34.30 11.30 3 -2 -16 77.09 16.40 -3 2 16 30.90 15.30 2 -2 -16 8.60 8.50 2 -2 -16 1.90 10.30 -2 2 16 -0.10 9.40 1 -2 -16 7.40 11.30 -1 2 16 6.20 11.00 0 -2 -16 -3.00 5.20 0 -2 -16 -8.60 10.70 0 -2 -16 20.50 16.00 0 2 16 -4.80 11.10 -1 -2 -16 -21.40 15.30 -1 -2 -16 4.40 10.20 1 2 16 -9.30 11.80 -2 -2 -16 32.80 11.90 2 2 16 18.20 14.80 -3 -2 -16 9.70 9.00 -3 -2 -16 -12.10 13.10 3 2 16 24.50 14.90 3 -3 -16 0.80 8.60 3 -3 -16 7.10 12.90 -3 3 16 27.70 14.00 2 -3 -16 -11.50 6.40 2 -3 -16 9.70 11.90 -2 3 16 -4.60 10.30 1 -3 -16 -8.30 5.70 1 -3 -16 3.50 9.90 -1 3 16 -13.60 10.60 0 -3 -16 21.20 11.10 0 -3 -16 2.70 5.10 0 -3 -16 28.10 21.10 0 3 16 -19.50 10.00 -1 -3 -16 -1.90 9.70 -1 -3 -16 5.30 16.80 1 3 16 12.00 13.80 -2 -3 -16 27.50 11.40 2 3 16 -2.20 13.90 2 -4 -16 33.60 16.30 2 -4 -16 44.30 11.50 -2 4 16 15.20 13.40 1 -4 -16 7.90 13.00 1 -4 -16 25.10 8.00 -1 4 16 54.19 17.70 0 -4 -16 -4.60 11.50 0 -4 -16 2.60 5.50 0 4 16 13.10 12.40 -1 -4 -16 8.70 11.50 1 4 16 -19.40 11.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 26141 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.73751(15) 0.47125(13) 0.19535(12) 0.0403(4) Uani 1 1 d . . . . . C49 C 0.8817(2) 0.78406(19) -0.07203(18) 0.0713(6) Uani 1 1 d . . . . . H49 H 0.9201 0.8360 -0.1188 0.086 Uiso 1 1 calc R U . . . C2 C 0.8043(2) 0.81258(17) 0.00507(19) 0.0743(6) Uani 1 1 d . . . . . H2 H 0.7915 0.8842 0.0114 0.089 Uiso 1 1 calc R U . . . C3 C 0.7449(2) 0.73502(16) 0.07386(16) 0.0626(5) Uani 1 1 d . . . . . H3 H 0.6926 0.7552 0.1261 0.075 Uiso 1 1 calc R U . . . C4 C 0.76257(16) 0.62833(14) 0.06563(13) 0.0453(4) Uani 1 1 d . . . . . C5 C 0.68540(16) 0.54129(14) 0.12901(13) 0.0441(4) Uani 1 1 d . . . . . C6 C 0.55283(18) 0.52480(16) 0.11852(14) 0.0557(5) Uani 1 1 d . . . . . H6 H 0.5151 0.5745 0.0807 0.067 Uiso 1 1 calc R U . . . C7 C 0.47494(17) 0.43641(17) 0.16276(14) 0.0568(5) Uani 1 1 d . . . . . H7 H 0.3867 0.4271 0.1526 0.068 Uiso 1 1 calc R U . . . C8 C 0.52695(16) 0.36158(14) 0.22199(13) 0.0446(4) Uani 1 1 d . . . . . C9 C 0.43958(16) 0.26291(14) 0.26007(13) 0.0453(4) Uani 1 1 d . . . . . C10 C 0.43289(17) 0.16491(15) 0.20736(14) 0.0497(4) Uani 1 1 d . . . . . H10 H 0.4898 0.1589 0.1533 0.060 Uiso 1 1 calc R U . . . C11 C 0.34180(17) 0.07485(15) 0.23430(13) 0.0480(4) Uani 1 1 d . . . . . C12 C 0.32939(19) -0.02848(15) 0.17393(14) 0.0531(5) Uani 1 1 d . . . . . C13 C 0.2093(2) -0.09024(17) 0.15520(16) 0.0665(6) Uani 1 1 d . . . . . H13 H 0.1363 -0.0665 0.1804 0.080 Uiso 1 1 calc R U . . . C14 C 0.1973(3) -0.18649(19) 0.09956(18) 0.0833(8) Uani 1 1 d . . . . . H14 H 0.1163 -0.2268 0.0877 0.100 Uiso 1 1 calc R U . . . C15 C 0.3042(3) -0.2237(2) 0.06138(19) 0.0878(8) Uani 1 1 d . . . . . H15 H 0.2960 -0.2893 0.0252 0.105 Uiso 1 1 calc R U . . . C16 C 0.9026(2) 0.67900(17) -0.08040(16) 0.0637(5) Uani 1 1 d . . . . . H16 H 0.9565 0.6598 -0.1319 0.076 Uiso 1 1 calc R U . . . C17 C 0.84318(19) 0.60152(16) -0.01172(15) 0.0552(5) Uani 1 1 d . . . . . H17 H 0.8577 0.5303 -0.0177 0.066 Uiso 1 1 calc R U . . . C18 C 0.86804(16) 0.47663(13) 0.23724(13) 0.0423(4) Uani 1 1 d . . . . . C19 C 0.98219(16) 0.54730(14) 0.21825(15) 0.0503(4) Uani 1 1 d . . . . . H19 H 0.9857 0.6001 0.1671 0.060 Uiso 1 1 calc R U . . . C20 C 1.08948(18) 0.53799(16) 0.27604(17) 0.0602(5) Uani 1 1 d . . . . . H20 H 1.1662 0.5842 0.2630 0.072 Uiso 1 1 calc R U . . . C21 C 1.08463(19) 0.46090(17) 0.35324(17) 0.0651(6) Uani 1 1 d . . . . . H21 H 1.1576 0.4569 0.3927 0.078 Uiso 1 1 calc R U . . . C22 C 0.97225(18) 0.38930(16) 0.37258(16) 0.0588(5) Uani 1 1 d . . . . . H22 H 0.9694 0.3369 0.4241 0.071 Uiso 1 1 calc R U . . . C23 C 0.86516(16) 0.39738(13) 0.31404(13) 0.0442(4) Uani 1 1 d . . . . . C24 C 0.73283(16) 0.32693(13) 0.31997(13) 0.0432(4) Uani 1 1 d . . . . . C25 C 0.67491(16) 0.31956(15) 0.42927(14) 0.0484(4) Uani 1 1 d . . . . . C26 C 0.65584(18) 0.21237(17) 0.46380(16) 0.0584(5) Uani 1 1 d . . . . . C27 C 0.69680(18) 0.14361(15) 0.38252(17) 0.0592(5) Uani 1 1 d . . . . . C28 C 0.7003(2) 0.03280(19) 0.3781(2) 0.0823(8) Uani 1 1 d . . . . . H28 H 0.6701 -0.0115 0.4337 0.099 Uiso 1 1 calc R U . . . C29 C 0.7481(3) -0.0106(2) 0.2920(3) 0.0983(9) Uani 1 1 d . . . . . H29 H 0.7509 -0.0846 0.2895 0.118 Uiso 1 1 calc R U . . . C30 C 0.7927(3) 0.0543(2) 0.2081(2) 0.0896(8) Uani 1 1 d . . . . . H30 H 0.8254 0.0234 0.1500 0.108 Uiso 1 1 calc R U . . . C31 C 0.7887(2) 0.16454(17) 0.21007(19) 0.0672(6) Uani 1 1 d . . . . . H31 H 0.8179 0.2081 0.1537 0.081 Uiso 1 1 calc R U . . . C32 C 0.74082(17) 0.20827(15) 0.29696(15) 0.0507(5) Uani 1 1 d . . . . . C33 C 0.6059(2) 0.1882(2) 0.56295(19) 0.0789(7) Uani 1 1 d . . . . . H33 H 0.5939 0.1173 0.5873 0.095 Uiso 1 1 calc R U . . . C34 C 0.5748(2) 0.2707(3) 0.62412(19) 0.0883(8) Uani 1 1 d . . . . . H34 H 0.5419 0.2551 0.6905 0.106 Uiso 1 1 calc R U . . . C35 C 0.5915(2) 0.3762(2) 0.58884(17) 0.0797(7) Uani 1 1 d . . . . . H35 H 0.5685 0.4307 0.6310 0.096 Uiso 1 1 calc R U . . . C36 C 0.64245(19) 0.40136(19) 0.49065(15) 0.0606(5) Uani 1 1 d . . . . . H36 H 0.6544 0.4725 0.4668 0.073 Uiso 1 1 calc R U . . . C37 C 0.65755(15) 0.38325(13) 0.24214(12) 0.0407(4) Uani 1 1 d . . . . . C38 C 0.35686(17) 0.27115(15) 0.34176(14) 0.0488(4) Uani 1 1 d . . . . . H38 H 0.3610 0.3371 0.3767 0.059 Uiso 1 1 calc R U . . . C39 C 0.26709(16) 0.18214(14) 0.37281(13) 0.0463(4) Uani 1 1 d . . . . . C40 C 0.18156(17) 0.19271(14) 0.46214(14) 0.0480(4) Uani 1 1 d . . . . . C41 C 0.2252(2) 0.25803(16) 0.54697(15) 0.0572(5) Uani 1 1 d . . . . . H41 H 0.3094 0.2944 0.5481 0.069 Uiso 1 1 calc R U . . . C42 C 0.1455(2) 0.26981(18) 0.62955(17) 0.0699(6) Uani 1 1 d . . . . . H42 H 0.1761 0.3141 0.6858 0.084 Uiso 1 1 calc R U . . . C43 C 0.0205(2) 0.21602(18) 0.62888(18) 0.0715(6) Uani 1 1 d . . . . . H43 H -0.0335 0.2243 0.6844 0.086 Uiso 1 1 calc R U . . . C44 C -0.02372(19) 0.15075(17) 0.54660(17) 0.0618(5) Uani 1 1 d . . . . . H44 H -0.1077 0.1139 0.5466 0.074 Uiso 1 1 calc R U . . . C45 C 0.05524(18) 0.13875(15) 0.46311(15) 0.0536(5) Uani 1 1 d . . . . . H45 H 0.0238 0.0943 0.4072 0.064 Uiso 1 1 calc R U . . . C46 C 0.26060(17) 0.08609(15) 0.31757(14) 0.0498(4) Uani 1 1 d . . . . . H46 H 0.1999 0.0268 0.3366 0.060 Uiso 1 1 calc R U . . . C47 C 0.4358(2) -0.06573(19) 0.13357(16) 0.0678(6) Uani 1 1 d . . . . . H47 H 0.5170 -0.0253 0.1442 0.081 Uiso 1 1 calc R U . . . C48 C 0.4228(3) -0.1621(2) 0.07785(18) 0.0826(7) Uani 1 1 d . . . . . H48 H 0.4953 -0.1855 0.0512 0.099 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 C1 0.0384(8) 0.0375(9) 0.0430(9) 0.0051(7) 0.0018(7) 0.0006(7) C49 0.0768(15) 0.0637(14) 0.0694(14) 0.0262(11) 0.0088(11) -0.0015(11) C2 0.0931(17) 0.0445(12) 0.0852(16) 0.0183(11) 0.0090(13) 0.0106(11) C3 0.0740(14) 0.0538(12) 0.0615(12) 0.0102(10) 0.0094(10) 0.0145(10) C4 0.0459(10) 0.0436(10) 0.0449(9) 0.0095(7) -0.0035(7) 0.0028(7) C5 0.0430(9) 0.0437(9) 0.0438(9) 0.0092(7) 0.0005(7) 0.0017(7) C6 0.0468(10) 0.0620(12) 0.0580(11) 0.0216(9) -0.0029(8) 0.0071(9) C7 0.0372(9) 0.0724(13) 0.0582(11) 0.0198(10) -0.0042(8) 0.0012(9) C8 0.0380(9) 0.0507(10) 0.0423(9) 0.0063(8) 0.0013(7) -0.0015(7) C9 0.0366(9) 0.0523(11) 0.0435(9) 0.0076(8) -0.0011(7) -0.0030(7) C10 0.0407(9) 0.0597(12) 0.0450(9) 0.0049(8) 0.0033(7) -0.0026(8) C11 0.0465(10) 0.0505(10) 0.0445(9) 0.0041(8) 0.0004(8) 0.0006(8) C12 0.0607(12) 0.0522(11) 0.0434(9) 0.0066(8) 0.0041(8) 0.0001(9) C13 0.0714(14) 0.0590(13) 0.0616(12) -0.0019(10) 0.0086(10) -0.0109(10) C14 0.104(2) 0.0626(15) 0.0721(15) -0.0017(12) -0.0024(14) -0.0188(14) C15 0.131(3) 0.0644(15) 0.0665(15) -0.0073(12) -0.0017(16) 0.0112(16) C16 0.0632(13) 0.0636(14) 0.0606(12) 0.0088(10) 0.0154(10) -0.0007(10) C17 0.0564(11) 0.0481(11) 0.0595(11) 0.0082(9) 0.0088(9) 0.0040(8) C18 0.0408(9) 0.0372(9) 0.0475(9) 0.0040(7) 0.0001(7) 0.0025(7) C19 0.0422(9) 0.0412(10) 0.0647(11) 0.0093(8) 0.0015(8) -0.0019(7) C20 0.0391(10) 0.0528(11) 0.0837(14) 0.0080(10) -0.0054(9) -0.0069(8) C21 0.0445(11) 0.0620(13) 0.0862(15) 0.0124(11) -0.0174(10) 0.0008(9) C22 0.0502(11) 0.0541(11) 0.0700(12) 0.0171(9) -0.0120(9) 0.0024(9) C23 0.0395(9) 0.0389(9) 0.0522(10) 0.0057(7) -0.0020(7) 0.0010(7) C24 0.0404(9) 0.0405(9) 0.0468(9) 0.0086(7) -0.0020(7) 0.0009(7) C25 0.0394(9) 0.0541(11) 0.0485(10) 0.0118(8) -0.0061(7) -0.0023(8) C26 0.0447(10) 0.0646(13) 0.0617(12) 0.0249(10) -0.0085(9) -0.0044(9) C27 0.0492(11) 0.0437(11) 0.0812(14) 0.0197(10) -0.0139(10) -0.0033(8) C28 0.0776(16) 0.0476(13) 0.118(2) 0.0249(14) -0.0215(15) -0.0018(11) C29 0.096(2) 0.0444(14) 0.155(3) -0.0015(17) -0.033(2) 0.0125(13) C30 0.0884(19) 0.0623(16) 0.119(2) -0.0248(16) -0.0133(16) 0.0161(13) C31 0.0637(13) 0.0548(13) 0.0820(15) -0.0060(11) -0.0058(11) 0.0072(10) C32 0.0437(10) 0.0432(10) 0.0631(11) 0.0075(9) -0.0079(8) 0.0005(8) C33 0.0619(14) 0.0948(19) 0.0732(15) 0.0424(14) -0.0043(11) -0.0087(13) C34 0.0657(15) 0.137(3) 0.0555(14) 0.0273(16) 0.0052(11) -0.0047(15) C35 0.0624(14) 0.117(2) 0.0555(13) -0.0052(13) -0.0004(10) 0.0018(13) C36 0.0532(11) 0.0725(14) 0.0533(11) 0.0021(10) -0.0036(9) 0.0023(10) C37 0.0390(9) 0.0398(9) 0.0415(8) 0.0048(7) 0.0012(7) 0.0014(7) C38 0.0431(10) 0.0488(10) 0.0519(10) 0.0032(8) 0.0023(8) -0.0005(8) C39 0.0400(9) 0.0495(10) 0.0476(9) 0.0067(8) 0.0037(7) 0.0022(7) C40 0.0462(10) 0.0439(10) 0.0533(10) 0.0111(8) 0.0081(8) 0.0055(8) C41 0.0563(11) 0.0541(11) 0.0590(11) 0.0005(9) 0.0086(9) 0.0027(9) C42 0.0813(16) 0.0650(14) 0.0629(13) -0.0019(10) 0.0160(11) 0.0108(11) C43 0.0816(16) 0.0635(14) 0.0725(14) 0.0144(12) 0.0340(12) 0.0195(12) C44 0.0518(11) 0.0559(12) 0.0776(14) 0.0209(11) 0.0197(10) 0.0075(9) C45 0.0491(10) 0.0490(11) 0.0613(11) 0.0116(9) 0.0086(9) 0.0031(8) C46 0.0470(10) 0.0488(10) 0.0498(10) 0.0084(8) 0.0056(8) -0.0033(8) C47 0.0698(14) 0.0749(15) 0.0589(12) -0.0029(11) 0.0022(10) 0.0133(11) C48 0.105(2) 0.0831(18) 0.0653(14) -0.0100(13) 0.0004(14) 0.0325(15) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 C1 C18 131.06(14) . . ? C5 C1 C37 120.28(15) . . ? C37 C1 C18 108.38(14) . . ? C2 C49 H49 120.0 . . ? C2 C49 C16 120.03(19) . . ? C16 C49 H49 120.0 . . ? C49 C2 H2 119.9 . . ? C49 C2 C3 120.2(2) . . ? C3 C2 H2 119.9 . . ? C2 C3 H3 119.6 . . ? C4 C3 C2 120.7(2) . . ? C4 C3 H3 119.6 . . ? C3 C4 C5 121.27(17) . . ? C3 C4 C17 118.13(17) . . ? C17 C4 C5 120.18(16) . . ? C1 C5 C4 124.55(15) . . ? C6 C5 C1 117.18(15) . . ? C6 C5 C4 118.20(15) . . ? C5 C6 H6 119.0 . . ? C7 C6 C5 121.99(17) . . ? C7 C6 H6 119.0 . . ? C6 C7 H7 119.5 . . ? C6 C7 C8 120.97(17) . . ? C8 C7 H7 119.5 . . ? C7 C8 C9 118.54(15) . . ? C37 C8 C7 117.53(15) . . ? C37 C8 C9 123.93(15) . . ? C10 C9 C8 119.99(15) . . ? C38 C9 C8 120.26(16) . . ? C38 C9 C10 119.49(15) . . ? C9 C10 H10 119.5 . . ? C9 C10 C11 120.95(16) . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 121.05(16) . . ? C46 C11 C10 117.89(17) . . ? C46 C11 C12 121.03(15) . . ? C13 C12 C11 120.48(18) . . ? C47 C12 C11 121.56(18) . . ? C47 C12 C13 117.96(19) . . ? C12 C13 H13 119.7 . . ? C14 C13 C12 120.7(2) . . ? C14 C13 H13 119.7 . . ? C13 C14 H14 119.6 . . ? C13 C14 C15 120.8(2) . . ? C15 C14 H14 119.6 . . ? C14 C15 H15 120.6 . . ? C48 C15 C14 118.8(2) . . ? C48 C15 H15 120.6 . . ? C49 C16 H16 120.2 . . ? C49 C16 C17 119.7(2) . . ? C17 C16 H16 120.2 . . ? C4 C17 C16 121.15(19) . . ? C4 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C19 C18 C1 132.06(15) . . ? C19 C18 C23 119.42(16) . . ? C23 C18 C1 108.38(14) . . ? C18 C19 H19 120.4 . . ? C20 C19 C18 119.23(17) . . ? C20 C19 H19 120.4 . . ? C19 C20 H20 119.6 . . ? C19 C20 C21 120.78(17) . . ? C21 C20 H20 119.6 . . ? C20 C21 H21 119.6 . . ? C20 C21 C22 120.77(18) . . ? C22 C21 H21 119.6 . . ? C21 C22 H22 120.7 . . ? C23 C22 C21 118.64(18) . . ? C23 C22 H22 120.7 . . ? C18 C23 C24 110.96(14) . . ? C22 C23 C18 121.14(15) . . ? C22 C23 C24 127.90(15) . . ? C23 C24 C25 113.96(14) . . ? C32 C24 C23 110.84(14) . . ? C32 C24 C25 101.52(13) . . ? C37 C24 C23 101.33(12) . . ? C37 C24 C25 113.40(14) . . ? C37 C24 C32 116.33(14) . . ? C26 C25 C24 110.39(17) . . ? C36 C25 C24 128.66(16) . . ? C36 C25 C26 120.94(18) . . ? C25 C26 C27 108.90(16) . . ? C33 C26 C25 119.6(2) . . ? C33 C26 C27 131.5(2) . . ? C28 C27 C26 132.0(2) . . ? C28 C27 C32 119.0(2) . . ? C32 C27 C26 108.95(17) . . ? C27 C28 H28 120.1 . . ? C29 C28 C27 119.7(2) . . ? C29 C28 H28 120.1 . . ? C28 C29 H29 119.6 . . ? C28 C29 C30 120.9(2) . . ? C30 C29 H29 119.6 . . ? C29 C30 H30 119.8 . . ? C31 C30 C29 120.5(3) . . ? C31 C30 H30 119.8 . . ? C30 C31 H31 120.7 . . ? C32 C31 C30 118.6(2) . . ? C32 C31 H31 120.7 . . ? C27 C32 C24 110.22(17) . . ? C31 C32 C24 128.45(17) . . ? C31 C32 C27 121.25(19) . . ? C26 C33 H33 120.5 . . ? C34 C33 C26 119.1(2) . . ? C34 C33 H33 120.5 . . ? C33 C34 H34 119.4 . . ? C33 C34 C35 121.1(2) . . ? C35 C34 H34 119.4 . . ? C34 C35 H35 119.9 . . ? C34 C35 C36 120.3(3) . . ? C36 C35 H35 119.9 . . ? C25 C36 C35 119.0(2) . . ? C25 C36 H36 120.5 . . ? C35 C36 H36 120.5 . . ? C1 C37 C24 110.67(14) . . ? C8 C37 C1 121.49(15) . . ? C8 C37 C24 127.64(14) . . ? C9 C38 H38 119.4 . . ? C9 C38 C39 121.19(17) . . ? C39 C38 H38 119.4 . . ? C38 C39 C40 120.01(16) . . ? C46 C39 C38 118.14(16) . . ? C46 C39 C40 121.85(15) . . ? C41 C40 C39 120.58(16) . . ? C41 C40 C45 118.13(17) . . ? C45 C40 C39 121.29(17) . . ? C40 C41 H41 119.5 . . ? C42 C41 C40 120.94(19) . . ? C42 C41 H41 119.5 . . ? C41 C42 H42 120.0 . . ? C41 C42 C43 120.1(2) . . ? C43 C42 H42 120.0 . . ? C42 C43 H43 120.1 . . ? C44 C43 C42 119.8(2) . . ? C44 C43 H43 120.1 . . ? C43 C44 H44 119.7 . . ? C43 C44 C45 120.58(19) . . ? C45 C44 H44 119.7 . . ? C40 C45 H45 119.8 . . ? C44 C45 C40 120.47(19) . . ? C44 C45 H45 119.8 . . ? C11 C46 H46 118.8 . . ? C39 C46 C11 122.30(16) . . ? C39 C46 H46 118.8 . . ? C12 C47 H47 119.6 . . ? C48 C47 C12 120.9(2) . . ? C48 C47 H47 119.6 . . ? C15 C48 C47 120.8(3) . . ? C15 C48 H48 119.6 . . ? C47 C48 H48 119.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.401(2) . ? C1 C18 1.471(2) . ? C1 C37 1.409(2) . ? C49 H49 0.9300 . ? C49 C2 1.368(3) . ? C49 C16 1.370(3) . ? C2 H2 0.9300 . ? C2 C3 1.387(3) . ? C3 H3 0.9300 . ? C3 C4 1.379(3) . ? C4 C5 1.493(2) . ? C4 C17 1.385(3) . ? C5 C6 1.389(2) . ? C6 H6 0.9300 . ? C6 C7 1.388(2) . ? C7 H7 0.9300 . ? C7 C8 1.390(3) . ? C8 C9 1.498(2) . ? C8 C37 1.386(2) . ? C9 C10 1.385(3) . ? C9 C38 1.381(2) . ? C10 H10 0.9300 . ? C10 C11 1.400(2) . ? C11 C12 1.487(3) . ? C11 C46 1.393(2) . ? C12 C13 1.391(3) . ? C12 C47 1.387(3) . ? C13 H13 0.9300 . ? C13 C14 1.381(3) . ? C14 H14 0.9300 . ? C14 C15 1.381(4) . ? C15 H15 0.9300 . ? C15 C48 1.373(4) . ? C16 H16 0.9300 . ? C16 C17 1.386(3) . ? C17 H17 0.9300 . ? C18 C19 1.395(2) . ? C18 C23 1.398(2) . ? C19 H19 0.9300 . ? C19 C20 1.375(3) . ? C20 H20 0.9300 . ? C20 C21 1.381(3) . ? C21 H21 0.9300 . ? C21 C22 1.387(3) . ? C22 H22 0.9300 . ? C22 C23 1.375(2) . ? C23 C24 1.526(2) . ? C24 C25 1.529(2) . ? C24 C32 1.525(3) . ? C24 C37 1.522(2) . ? C25 C26 1.396(3) . ? C25 C36 1.374(3) . ? C26 C27 1.458(3) . ? C26 C33 1.394(3) . ? C27 C28 1.391(3) . ? C27 C32 1.401(3) . ? C28 H28 0.9300 . ? C28 C29 1.362(4) . ? C29 H29 0.9300 . ? C29 C30 1.388(4) . ? C30 H30 0.9300 . ? C30 C31 1.384(3) . ? C31 H31 0.9300 . ? C31 C32 1.373(3) . ? C33 H33 0.9300 . ? C33 C34 1.374(4) . ? C34 H34 0.9300 . ? C34 C35 1.379(4) . ? C35 H35 0.9300 . ? C35 C36 1.389(3) . ? C36 H36 0.9300 . ? C38 H38 0.9300 . ? C38 C39 1.397(2) . ? C39 C40 1.481(2) . ? C39 C46 1.381(3) . ? C40 C41 1.387(3) . ? C40 C45 1.393(2) . ? C41 H41 0.9300 . ? C41 C42 1.377(3) . ? C42 H42 0.9300 . ? C42 C43 1.380(3) . ? C43 H43 0.9300 . ? C43 C44 1.362(3) . ? C44 H44 0.9300 . ? C44 C45 1.382(3) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 H47 0.9300 . ? C47 C48 1.382(3) . ? C48 H48 0.9300 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C5 C6 C7 -6.5(3) . . . . ? C1 C18 C19 C20 174.68(19) . . . . ? C1 C18 C23 C22 -174.87(17) . . . . ? C1 C18 C23 C24 5.5(2) . . . . ? C49 C2 C3 C4 -0.1(4) . . . . ? C49 C16 C17 C4 0.0(3) . . . . ? C2 C49 C16 C17 1.2(4) . . . . ? C2 C3 C4 C5 -171.29(19) . . . . ? C2 C3 C4 C17 1.3(3) . . . . ? C3 C4 C5 C1 -124.3(2) . . . . ? C3 C4 C5 C6 58.7(2) . . . . ? C3 C4 C17 C16 -1.3(3) . . . . ? C4 C5 C6 C7 170.72(18) . . . . ? C5 C1 C18 C19 -5.8(3) . . . . ? C5 C1 C18 C23 169.74(18) . . . . ? C5 C1 C37 C8 1.8(3) . . . . ? C5 C1 C37 C24 -173.52(15) . . . . ? C5 C4 C17 C16 171.42(18) . . . . ? C5 C6 C7 C8 1.6(3) . . . . ? C6 C7 C8 C9 -174.85(18) . . . . ? C6 C7 C8 C37 5.1(3) . . . . ? C7 C8 C9 C10 99.2(2) . . . . ? C7 C8 C9 C38 -74.8(2) . . . . ? C7 C8 C37 C1 -6.8(3) . . . . ? C7 C8 C37 C24 167.75(17) . . . . ? C8 C9 C10 C11 -172.74(16) . . . . ? C8 C9 C38 C39 174.57(16) . . . . ? C9 C8 C37 C1 173.19(16) . . . . ? C9 C8 C37 C24 -12.3(3) . . . . ? C9 C10 C11 C12 176.41(16) . . . . ? C9 C10 C11 C46 -1.8(3) . . . . ? C9 C38 C39 C40 178.66(16) . . . . ? C9 C38 C39 C46 -1.8(3) . . . . ? C10 C9 C38 C39 0.5(3) . . . . ? C10 C11 C12 C13 -142.31(19) . . . . ? C10 C11 C12 C47 36.9(3) . . . . ? C10 C11 C46 C39 0.4(3) . . . . ? C11 C12 C13 C14 -179.73(19) . . . . ? C11 C12 C47 C48 179.83(19) . . . . ? C12 C11 C46 C39 -177.81(17) . . . . ? C12 C13 C14 C15 0.1(3) . . . . ? C12 C47 C48 C15 -0.3(4) . . . . ? C13 C12 C47 C48 -1.0(3) . . . . ? C13 C14 C15 C48 -1.3(4) . . . . ? C14 C15 C48 C47 1.4(4) . . . . ? C16 C49 C2 C3 -1.2(4) . . . . ? C17 C4 C5 C1 63.3(2) . . . . ? C17 C4 C5 C6 -113.7(2) . . . . ? C18 C1 C5 C4 14.6(3) . . . . ? C18 C1 C5 C6 -168.42(18) . . . . ? C18 C1 C37 C8 176.43(15) . . . . ? C18 C1 C37 C24 1.08(19) . . . . ? C18 C19 C20 C21 -1.0(3) . . . . ? C18 C23 C24 C25 -126.76(16) . . . . ? C18 C23 C24 C32 119.48(16) . . . . ? C18 C23 C24 C37 -4.60(18) . . . . ? C19 C18 C23 C22 1.3(3) . . . . ? C19 C18 C23 C24 -178.33(16) . . . . ? C19 C20 C21 C22 1.6(3) . . . . ? C20 C21 C22 C23 -0.7(3) . . . . ? C21 C22 C23 C18 -0.7(3) . . . . ? C21 C22 C23 C24 178.83(19) . . . . ? C22 C23 C24 C25 53.6(3) . . . . ? C22 C23 C24 C32 -60.1(2) . . . . ? C22 C23 C24 C37 175.79(19) . . . . ? C23 C18 C19 C20 -0.4(3) . . . . ? C23 C24 C25 C26 -117.98(16) . . . . ? C23 C24 C25 C36 62.3(2) . . . . ? C23 C24 C32 C27 119.98(16) . . . . ? C23 C24 C32 C31 -56.8(2) . . . . ? C23 C24 C37 C1 2.00(18) . . . . ? C23 C24 C37 C8 -172.99(17) . . . . ? C24 C25 C26 C27 -0.6(2) . . . . ? C24 C25 C26 C33 178.75(17) . . . . ? C24 C25 C36 C35 -179.51(17) . . . . ? C25 C24 C32 C27 -1.42(18) . . . . ? C25 C24 C32 C31 -178.17(19) . . . . ? C25 C24 C37 C1 124.55(15) . . . . ? C25 C24 C37 C8 -50.4(2) . . . . ? C25 C26 C27 C28 178.6(2) . . . . ? C25 C26 C27 C32 -0.3(2) . . . . ? C25 C26 C33 C34 0.9(3) . . . . ? C26 C25 C36 C35 0.8(3) . . . . ? C26 C27 C28 C29 -177.8(2) . . . . ? C26 C27 C32 C24 1.1(2) . . . . ? C26 C27 C32 C31 178.16(17) . . . . ? C26 C33 C34 C35 0.3(4) . . . . ? C27 C26 C33 C34 -179.9(2) . . . . ? C27 C28 C29 C30 -0.5(4) . . . . ? C28 C27 C32 C24 -177.96(17) . . . . ? C28 C27 C32 C31 -0.9(3) . . . . ? C28 C29 C30 C31 -0.3(4) . . . . ? C29 C30 C31 C32 0.5(4) . . . . ? C30 C31 C32 C24 176.58(19) . . . . ? C30 C31 C32 C27 0.1(3) . . . . ? C32 C24 C25 C26 1.22(18) . . . . ? C32 C24 C25 C36 -178.49(17) . . . . ? C32 C24 C37 C1 -118.26(16) . . . . ? C32 C24 C37 C8 66.7(2) . . . . ? C32 C27 C28 C29 1.1(3) . . . . ? C33 C26 C27 C28 -0.7(4) . . . . ? C33 C26 C27 C32 -179.6(2) . . . . ? C33 C34 C35 C36 -1.1(4) . . . . ? C34 C35 C36 C25 0.5(3) . . . . ? C36 C25 C26 C27 179.11(16) . . . . ? C36 C25 C26 C33 -1.5(3) . . . . ? C37 C1 C5 C4 -172.24(16) . . . . ? C37 C1 C5 C6 4.8(3) . . . . ? C37 C1 C18 C19 -179.59(19) . . . . ? C37 C1 C18 C23 -4.1(2) . . . . ? C37 C8 C9 C10 -80.7(2) . . . . ? C37 C8 C9 C38 105.2(2) . . . . ? C37 C24 C25 C26 126.77(15) . . . . ? C37 C24 C25 C36 -52.9(2) . . . . ? C37 C24 C32 C27 -124.99(16) . . . . ? C37 C24 C32 C31 58.3(2) . . . . ? C38 C9 C10 C11 1.3(3) . . . . ? C38 C39 C40 C41 -35.2(3) . . . . ? C38 C39 C40 C45 144.11(18) . . . . ? C38 C39 C46 C11 1.4(3) . . . . ? C39 C40 C41 C42 178.84(18) . . . . ? C39 C40 C45 C44 -179.13(17) . . . . ? C40 C39 C46 C11 -179.11(17) . . . . ? C40 C41 C42 C43 0.2(3) . . . . ? C41 C40 C45 C44 0.2(3) . . . . ? C41 C42 C43 C44 0.4(3) . . . . ? C42 C43 C44 C45 -0.7(3) . . . . ? C43 C44 C45 C40 0.4(3) . . . . ? C45 C40 C41 C42 -0.4(3) . . . . ? C46 C11 C12 C13 35.8(3) . . . . ? C46 C11 C12 C47 -145.01(19) . . . . ? C46 C39 C40 C41 145.37(19) . . . . ? C46 C39 C40 C45 -35.4(3) . . . . ? C47 C12 C13 C14 1.1(3) . . . . ?