#------------------------------------------------------------------------------ #$Date: 2024-07-28 01:10:41 +0300 (Sun, 28 Jul 2024) $ #$Revision: 293569 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572203.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_1572203 loop_ _publ_author_name 'Zhu, Yulei' 'Jia, Jie' 'Song, Xiangyu' 'Gong, Chunyu' 'Xia, Ying' _publ_section_title ; Double Strain-Release Enables Formal C--O/C--F and C--N/C--F Ring-Opening Metathesis ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03624G _journal_year 2024 _chemical_formula_moiety 'C30 H27 F2 N' _chemical_formula_sum 'C30 H27 F2 N' _chemical_formula_weight 439.52 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-03-19 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-04-11 deposited with the CCDC. 2024-07-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.072(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.2817(6) _cell_length_b 12.1775(11) _cell_length_c 24.094(2) _cell_measurement_reflns_used 4430 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 22.36 _cell_measurement_theta_min 2.38 _cell_volume 2423.8(3) _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 297.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _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 0.0724 _diffrn_reflns_av_unetI/netI 0.0474 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 30065 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.501 _diffrn_reflns_theta_min 2.381 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6929 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0953 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9293. 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 1.204 _exptl_crystal_description needle _exptl_crystal_F_000 928 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.223 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.031 _refine_ls_extinction_coef 0.0122(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 5558 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.1264 _refine_ls_R_factor_gt 0.0566 _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^)+(0.0581P)^2^+0.6569P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1308 _refine_ls_wR_factor_ref 0.1694 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2837 _reflns_number_total 5558 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03624g2.cif _cod_data_source_block mo_xy_jj_1_0ma_a _cod_original_cell_volume 2423.8(4) _cod_database_code 1572203 _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 0.966 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Rigid bond restraints C27, F28 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints C27 \\sim F28: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A 4.a Ternary CH refined with riding coordinates: C5(H5) 4.b Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C25(H25A,H25B), C27(H27A,H27B) 4.c Aromatic/amide H refined with riding coordinates: C1(H1), C28(H28), C3(H3), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C29(H29), C30(H30) 4.d X=CH2 refined with riding coordinates: C2(H2A,H2B) ; _shelx_res_file ; mo_xy_jj_1_0ma_a.res created by SHELXL-2014/7 TITL mo_xy_jj_1_0ma_a.res in P2(1)/n CELL 0.71073 8.2817 12.1775 24.0942 90 94.072 90 ZERR 4 0.0006 0.0011 0.0023 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F N UNIT 120 108 8 4 DELU C27 F28 SIMU 0.04 0.08 1.7 C27 F28 L.S. 8 PLAN 4 0 0 SIZE 0.11 0.13 0.43 TEMP 23.85 CONF HTAB BOND $H fmap 2 acta MORE -1 REM REM REM WGHT 0.058100 0.656900 EXTI 0.012159 FVAR 0.56498 F1 3 0.523797 0.522506 0.661180 11.00000 0.08516 0.10614 = 0.10683 -0.03610 -0.02815 0.03522 C2 1 0.392549 0.870100 0.506692 11.00000 0.10631 0.10937 = 0.12358 0.05104 0.00084 -0.00742 AFIX 93 H2A 2 0.422218 0.874748 0.470256 11.00000 -1.20000 H2B 2 0.342994 0.929527 0.522777 11.00000 -1.20000 AFIX 0 N1 4 0.294804 0.666662 0.606376 11.00000 0.04651 0.06542 = 0.05554 0.00845 0.00154 -0.00071 C1 1 -0.059112 0.332265 0.582116 11.00000 0.11473 0.07971 = 0.07792 -0.01478 0.02184 -0.02816 AFIX 43 H1 2 -0.099308 0.260976 0.582465 11.00000 -1.20000 AFIX 0 C28 1 0.102670 0.350440 0.576598 11.00000 0.09967 0.06964 = 0.09715 -0.00813 0.01581 -0.00221 AFIX 43 H28 2 0.172148 0.291281 0.572963 11.00000 -1.20000 AFIX 0 C3 1 0.162394 0.456213 0.576435 11.00000 0.07101 0.06848 = 0.08619 -0.00428 0.01510 -0.00113 AFIX 43 H3 2 0.272265 0.467389 0.572877 11.00000 -1.20000 AFIX 0 C4 1 0.062099 0.545930 0.581456 11.00000 0.05495 0.06639 = 0.05174 0.00044 0.00226 -0.00230 C5 1 0.130578 0.661602 0.578261 11.00000 0.04743 0.06867 = 0.05294 0.00511 -0.00060 0.00263 AFIX 13 H5 2 0.145795 0.673633 0.538756 11.00000 -1.20000 AFIX 0 C6 1 0.302757 0.642780 0.665890 11.00000 0.05261 0.07602 = 0.05791 0.00540 0.00219 0.00318 AFIX 23 H6A 2 0.227810 0.583873 0.672670 11.00000 -1.20000 H6B 2 0.269229 0.707269 0.685718 11.00000 -1.20000 AFIX 0 C7 1 0.467664 0.610461 0.687843 11.00000 0.05735 0.06821 = 0.05865 0.00181 0.00406 0.00889 C8 1 0.556080 0.655321 0.728851 11.00000 0.05943 0.07607 = 0.06191 -0.00160 -0.00066 0.01068 AFIX 43 H8 2 0.507171 0.714982 0.744961 11.00000 -1.20000 AFIX 0 C9 1 0.717260 0.629563 0.754221 11.00000 0.06048 0.07392 = 0.05629 0.00585 -0.00047 0.00437 C10 1 0.813769 0.546954 0.737164 11.00000 0.06027 0.06683 = 0.06083 0.00915 -0.00080 -0.00202 AFIX 43 H10 2 0.774482 0.500651 0.708624 11.00000 -1.20000 AFIX 0 C11 1 0.972900 0.529979 0.761972 11.00000 0.05992 0.06913 = 0.07070 0.02287 0.00234 -0.00156 C12 1 1.075528 0.448802 0.742819 11.00000 0.07156 0.07344 = 0.09834 0.02420 0.00645 0.00779 AFIX 43 H12 2 1.039482 0.403546 0.713409 11.00000 -1.20000 AFIX 0 C13 1 1.227983 0.436126 0.767230 11.00000 0.07018 0.09382 = 0.12863 0.04354 0.00873 0.01506 AFIX 43 H13 2 1.295060 0.382122 0.754171 11.00000 -1.20000 AFIX 0 C14 1 1.284786 0.502344 0.811191 11.00000 0.07026 0.11897 = 0.13431 0.04267 -0.01814 0.00144 AFIX 43 H14 2 1.388512 0.491634 0.827717 11.00000 -1.20000 AFIX 0 C15 1 -0.195567 0.920148 0.619333 11.00000 0.06466 0.08360 = 0.12650 -0.00931 0.00246 0.01816 AFIX 43 H15 2 -0.267144 0.975772 0.627449 11.00000 -1.20000 AFIX 0 C16 1 -0.155347 0.840576 0.657573 11.00000 0.05682 0.07923 = 0.09539 -0.00884 0.01251 0.00185 AFIX 43 H16 2 -0.198453 0.842499 0.692165 11.00000 -1.20000 AFIX 0 C17 1 -0.051172 0.757274 0.645286 11.00000 0.05214 0.06780 = 0.07601 0.00263 0.00793 0.00146 AFIX 43 H17 2 -0.025274 0.703277 0.671729 11.00000 -1.20000 AFIX 0 C18 1 0.015782 0.752471 0.594202 11.00000 0.04396 0.06428 = 0.06663 0.00522 -0.00184 0.00009 C19 1 -0.160009 0.419175 0.587060 11.00000 0.07508 0.09837 = 0.08383 -0.01725 0.01166 -0.02710 AFIX 43 H19 2 -0.269692 0.407524 0.590787 11.00000 -1.20000 AFIX 0 C20 1 -0.099558 0.524716 0.586545 11.00000 0.05929 0.08058 = 0.07906 -0.00845 -0.00069 -0.00601 AFIX 43 H20 2 -0.170183 0.583389 0.589733 11.00000 -1.20000 AFIX 0 C21 1 0.780504 0.697354 0.798165 11.00000 0.08171 0.09146 = 0.07218 -0.01266 -0.01310 0.01206 AFIX 43 H21 2 0.716607 0.754021 0.810377 11.00000 -1.20000 AFIX 0 C22 1 0.930055 0.682911 0.823039 11.00000 0.09476 0.10408 = 0.08016 -0.01508 -0.02576 -0.00016 AFIX 43 H22 2 0.966680 0.729017 0.852025 11.00000 -1.20000 AFIX 0 C23 1 1.030467 0.599360 0.805681 11.00000 0.07002 0.08537 = 0.07452 0.01656 -0.01218 -0.00578 C24 1 1.190501 0.581878 0.829975 11.00000 0.08247 0.11791 = 0.10992 0.02254 -0.03131 -0.00611 AFIX 43 H24 2 1.230144 0.626240 0.859269 11.00000 -1.20000 AFIX 0 C25 1 0.381326 0.768277 0.594936 11.00000 0.05411 0.06907 = 0.08207 0.00979 -0.00164 -0.00576 AFIX 23 H25A 2 0.481023 0.770869 0.618598 11.00000 -1.20000 H25B 2 0.315512 0.830453 0.604469 11.00000 -1.20000 AFIX 0 C26 1 0.420860 0.778881 0.535665 11.00000 0.04963 0.09173 = 0.08440 0.02537 0.00169 -0.00717 C27 1 0.498682 0.682079 0.512723 11.00000 0.09155 0.14985 = 0.08602 0.03556 0.03096 0.03084 AFIX 23 H27A 2 0.600096 0.667647 0.534135 11.00000 -1.20000 H27B 2 0.429278 0.618561 0.515923 11.00000 -1.20000 AFIX 0 F28 3 0.528235 0.697660 0.457274 11.00000 0.11411 0.22245 = 0.10691 0.02150 0.04228 0.01407 C29 1 -0.025405 0.834082 0.556271 11.00000 0.07090 0.08605 = 0.07817 0.01548 -0.00189 0.01841 AFIX 43 H29 2 0.017592 0.833075 0.521651 11.00000 -1.20000 AFIX 0 C30 1 -0.129756 0.917460 0.568945 11.00000 0.09232 0.09240 = 0.10386 0.02128 -0.00646 0.03199 AFIX 43 H30 2 -0.155442 0.972277 0.542927 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_xy_jj_1_0ma_a.res in P2(1)/n REM R1 = 0.0566 for 2837 Fo > 4sig(Fo) and 0.1264 for all 5558 data REM 299 parameters refined using 7 restraints END WGHT 0.0581 0.6588 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.223, deepest hole -0.214, 1-sigma level 0.031 Q1 1 0.5612 0.8380 0.4606 11.00000 0.05 0.22 Q2 1 0.5201 0.8335 0.5075 11.00000 0.05 0.18 Q3 1 0.5773 0.5774 0.6518 11.00000 0.05 0.15 Q4 1 1.2246 0.6678 0.8564 11.00000 0.05 0.14 ; _shelx_res_checksum 7658 _shelx_hkl_file ; -2 0 0 1798.62 53.09 2 0 0 1875.91 52.79 -3 0 0 1.80 2.30 -4 0 0 583.74 23.70 4 0 0 617.04 22.70 -5 0 0 -0.10 0.40 -5 0 0 1.00 0.50 -6 0 0 44.30 2.60 -6 0 0 47.60 2.50 -7 0 0 1.40 0.90 -7 0 0 1.90 1.00 -8 0 0 23.80 2.50 -8 0 0 21.50 2.30 -9 0 0 3.00 1.50 -9 0 0 2.20 1.30 -10 0 0 1.00 2.00 -10 -1 0 -2.00 1.50 -9 -1 0 9.20 1.80 -8 -1 0 20.90 2.00 -8 -1 0 22.30 2.20 -7 -1 0 1.90 0.80 -7 -1 0 1.10 0.70 -6 -1 0 3.80 0.70 -6 -1 0 4.90 0.60 3 1 0 393.16 14.30 3 1 0 407.16 14.60 2 1 0 2087.59 59.89 2 1 0 2075.19 59.19 -1 -1 0 780.12 21.00 -1 -1 0 817.92 21.00 -1 1 0 792.12 21.90 -1 1 0 805.02 22.00 1 -1 0 812.62 21.90 1 -1 0 821.22 21.90 -2 1 0 2016.10 63.79 2 -1 0 1994.60 63.49 -3 1 0 399.26 11.60 -3 1 0 380.86 11.50 -4 1 0 83.39 3.80 -4 1 0 87.39 3.80 -5 1 0 380.36 11.90 -5 1 0 375.96 12.20 -6 1 0 6.60 1.40 -6 1 0 4.50 1.30 -7 1 0 2.60 1.20 -7 1 0 1.20 1.30 -8 1 0 21.90 3.20 -8 1 0 18.50 2.60 -9 1 0 4.80 1.80 -9 1 0 2.20 1.90 -10 1 0 -1.70 1.70 -10 1 0 2.10 2.20 -10 -2 0 -2.30 1.20 -10 -2 0 0.20 1.30 -9 -2 0 3.30 1.20 -9 -2 0 1.50 1.00 -8 -2 0 5.40 1.30 -7 -2 0 66.59 3.20 -6 -2 0 2.20 0.60 4 2 0 -0.70 2.50 4 2 0 4.40 3.10 -3 -2 0 150.48 4.50 -3 -2 0 156.88 4.60 -2 -2 0 1344.37 34.80 -2 -2 0 1262.97 34.60 1 2 0 204.38 6.70 1 2 0 211.18 6.60 -1 -2 0 199.58 6.80 -1 -2 0 214.38 7.10 0 2 0 2.00 0.80 0 -2 0 1.30 0.80 0 -2 0 0.30 0.70 -1 2 0 201.98 7.20 -1 2 0 202.28 7.50 1 -2 0 210.88 7.40 1 -2 0 206.28 7.40 -2 2 0 1264.77 35.50 -2 2 0 1285.87 35.30 2 -2 0 1287.17 35.10 -3 2 0 159.38 6.30 -3 2 0 155.38 6.50 3 -2 0 152.08 5.30 3 -2 0 159.38 5.30 -4 2 0 3.80 1.30 -4 2 0 0.10 0.90 -5 2 0 119.19 5.70 -5 2 0 109.59 5.70 -6 2 0 4.30 1.60 -6 2 0 3.10 1.50 -7 2 0 72.39 5.10 -7 2 0 76.09 4.80 -8 2 0 5.30 1.90 -8 2 0 1.40 1.70 -9 2 0 1.40 1.70 -9 2 0 -1.50 2.00 -10 2 0 -2.20 1.80 -10 2 0 -3.30 2.00 -10 -3 0 1.70 1.30 -10 -3 0 -2.50 1.60 -9 -3 0 7.40 1.80 -9 -3 0 4.10 1.50 -8 -3 0 1.10 1.10 -8 -3 0 2.30 1.00 -7 -3 0 9.10 1.50 -7 -3 0 5.60 1.30 -6 -3 0 4.80 1.10 -6 -3 0 2.70 1.50 -5 -3 0 377.26 11.20 -5 -3 0 365.06 11.30 -4 -3 0 87.99 3.70 -4 -3 0 84.99 3.80 -3 -3 0 7.70 1.30 2 3 0 58.59 2.70 2 3 0 57.29 2.60 -2 -3 0 56.09 3.10 -2 -3 0 65.89 3.50 1 3 0 397.86 12.20 1 3 0 370.76 12.40 -1 -3 0 395.06 12.50 -1 -3 0 395.56 12.80 0 3 0 1.90 1.10 0 3 0 -0.30 0.70 0 -3 0 0.80 1.00 0 -3 0 1.20 0.90 -1 3 0 379.96 13.20 -1 3 0 400.26 13.00 1 -3 0 372.56 12.80 1 -3 0 394.26 13.20 -2 3 0 57.29 3.80 -2 3 0 58.79 4.00 2 -3 0 55.59 3.60 2 -3 0 60.29 3.80 -3 3 0 5.90 1.70 -3 3 0 6.60 1.80 3 -3 0 6.10 1.50 3 -3 0 5.60 1.40 -4 3 0 90.29 5.20 -4 3 0 90.59 5.40 4 -3 0 82.89 3.70 4 -3 0 80.69 3.60 -5 3 0 386.56 14.40 -5 3 0 387.06 14.00 -6 3 0 6.00 2.10 -7 3 0 11.00 2.50 -7 3 0 6.90 2.40 -8 3 0 2.00 2.00 -8 3 0 0.50 1.60 -9 3 0 0.30 2.00 -9 3 0 6.80 2.60 -10 3 0 2.20 2.20 -10 -4 0 1.50 1.60 -10 -4 0 2.10 1.90 -9 -4 0 2.00 1.50 -9 -4 0 -2.40 1.30 -8 -4 0 2.30 1.40 -8 -4 0 -1.80 1.20 -7 -4 0 1.80 1.40 -7 -4 0 2.70 1.30 -6 -4 0 7.50 1.70 -6 -4 0 8.10 1.80 -5 -4 0 21.70 2.30 -5 -4 0 18.30 2.40 -4 -4 0 50.59 3.40 -4 -4 0 50.59 3.30 -3 -4 0 100.59 5.20 -3 -4 0 102.49 5.00 2 4 0 548.55 17.20 2 4 0 556.64 16.90 -2 -4 0 582.04 18.30 -2 -4 0 584.34 17.90 1 4 0 11.60 1.90 1 4 0 13.40 2.20 -1 -4 0 8.40 1.80 -1 -4 0 14.10 2.50 0 4 0 77.09 4.60 0 4 0 83.89 5.10 0 -4 0 82.59 5.20 0 -4 0 86.89 4.90 -1 4 0 11.00 2.10 -1 4 0 10.40 2.30 1 -4 0 8.50 2.10 1 -4 0 10.90 2.10 -2 4 0 602.64 19.00 -2 4 0 551.94 19.20 2 -4 0 574.74 19.00 2 -4 0 548.95 18.60 -3 4 0 95.69 5.70 -3 4 0 99.89 6.10 3 -4 0 93.59 5.50 3 -4 0 98.09 5.60 -4 4 0 54.29 4.70 4 -4 0 56.69 3.90 4 -4 0 54.99 3.80 -5 4 0 16.10 3.00 -5 4 0 20.30 3.60 5 -4 0 15.70 1.40 5 -4 0 16.90 1.40 -6 4 0 10.80 2.70 -6 4 0 6.60 2.50 -7 4 0 3.00 2.00 -7 4 0 3.60 2.20 -8 4 0 3.50 2.20 -8 4 0 -3.60 1.90 -9 4 0 3.30 2.60 -9 4 0 4.30 2.20 -10 4 0 4.50 2.60 -10 4 0 3.40 3.40 -10 -5 0 -1.20 2.00 -10 -5 0 -1.10 1.90 -9 -5 0 -2.00 1.60 -9 -5 0 0.40 1.90 -8 -5 0 3.60 1.90 -8 -5 0 10.20 2.40 -7 -5 0 7.00 2.30 -7 -5 0 12.70 2.30 -6 -5 0 19.40 2.90 -6 -5 0 12.50 2.50 -5 -5 0 112.99 6.00 -5 -5 0 107.69 6.20 -4 -5 0 18.90 2.80 -4 -5 0 15.70 2.70 3 5 0 137.69 5.20 3 5 0 135.39 5.40 -3 -5 0 131.29 7.00 -3 -5 0 123.59 6.50 2 5 0 142.99 6.50 2 5 0 161.38 7.20 -2 -5 0 147.29 7.70 -2 -5 0 156.88 7.40 1 5 0 22.50 3.00 1 5 0 19.50 3.00 -1 -5 0 13.70 2.90 -1 -5 0 16.40 2.80 0 5 0 -1.00 1.00 0 5 0 -0.30 0.90 0 -5 0 0.70 1.20 0 -5 0 -0.40 1.10 -1 5 0 18.30 3.40 -1 5 0 19.80 3.30 1 -5 0 18.30 3.00 1 -5 0 18.60 3.10 -2 5 0 146.49 7.70 -2 5 0 147.39 8.20 2 -5 0 143.69 8.00 2 -5 0 137.09 7.50 -3 5 0 131.89 8.00 -3 5 0 154.88 8.00 3 -5 0 129.09 7.30 3 -5 0 140.09 7.70 -4 5 0 17.10 3.20 -4 5 0 15.30 3.30 4 -5 0 15.60 2.80 4 -5 0 18.10 3.10 -5 5 0 121.39 7.60 -5 5 0 120.99 7.90 5 -5 0 110.39 6.00 5 -5 0 118.09 6.10 -6 5 0 14.50 3.80 -6 5 0 14.30 3.60 -7 5 0 13.30 3.60 -7 5 0 8.10 2.90 -8 5 0 -1.20 2.40 -8 5 0 5.40 2.80 -9 5 0 2.30 2.50 -9 5 0 -3.60 2.80 -10 5 0 0.40 3.60 -10 5 0 1.10 2.60 -9 -6 0 3.60 2.00 -9 -6 0 -1.40 2.10 -8 -6 0 -1.10 1.60 -8 -6 0 -4.50 1.50 -7 -6 0 14.70 3.10 -7 -6 0 14.00 3.10 -6 -6 0 2.20 1.60 -6 -6 0 0.50 1.60 -5 -6 0 12.50 2.70 -5 -6 0 7.20 2.50 -4 -6 0 10.10 2.50 -4 -6 0 11.90 2.80 3 6 0 73.09 4.10 3 6 0 66.59 4.30 -3 -6 0 65.89 5.00 -3 -6 0 65.69 5.40 2 6 0 15.90 2.70 2 6 0 18.70 2.70 -2 -6 0 16.90 3.40 -2 -6 0 18.10 3.10 1 6 0 431.06 16.90 1 6 0 400.46 15.60 -1 -6 0 412.16 16.30 -1 -6 0 408.96 15.70 0 6 0 248.58 10.80 0 6 0 242.48 11.40 0 -6 0 262.67 11.50 0 -6 0 251.67 11.80 -1 6 0 384.66 16.20 -1 6 0 415.16 15.70 1 -6 0 394.96 15.90 1 -6 0 435.46 16.60 -2 6 0 9.20 2.70 -2 6 0 13.00 2.90 2 -6 0 17.40 3.50 2 -6 0 16.20 3.10 -3 6 0 66.19 6.00 -3 6 0 58.79 5.30 3 -6 0 68.69 5.50 3 -6 0 80.19 6.20 -4 6 0 15.20 3.40 -4 6 0 12.90 3.50 4 -6 0 6.80 2.30 4 -6 0 12.10 3.00 -5 6 0 10.10 3.10 -5 6 0 16.70 4.00 5 -6 0 9.80 2.70 5 -6 0 9.40 2.50 -6 6 0 -2.50 2.30 -6 6 0 2.40 2.50 6 -6 0 1.90 1.40 6 -6 0 1.30 1.30 -7 6 0 13.20 3.60 -7 6 0 14.70 4.20 -8 6 0 0.40 3.00 -8 6 0 0.70 2.30 -9 6 0 5.50 3.00 -9 6 0 8.30 4.00 -9 -7 0 -1.60 2.30 -9 -7 0 1.70 2.70 -8 -7 0 3.40 2.40 -8 -7 0 -2.30 2.00 -7 -7 0 15.00 3.30 -7 -7 0 17.40 3.70 -6 -7 0 7.80 2.70 -6 -7 0 2.50 2.10 -5 -7 0 122.09 7.70 -5 -7 0 128.89 8.40 -4 -7 0 157.18 8.70 -4 -7 0 143.59 8.80 3 7 0 37.20 3.60 3 7 0 39.60 3.40 -3 -7 0 41.50 4.50 -3 -7 0 53.09 5.10 2 7 0 15.00 2.70 2 7 0 21.50 3.50 -2 -7 0 11.80 3.20 -2 -7 0 15.10 3.30 1 7 0 138.29 7.70 1 7 0 127.19 8.00 -1 -7 0 133.99 8.10 -1 -7 0 125.49 8.40 0 7 0 0.00 0.90 0 7 0 -0.60 1.30 0 -7 0 1.10 1.80 0 -7 0 -0.50 1.30 -1 7 0 128.39 8.60 -1 7 0 138.89 8.20 1 -7 0 133.49 8.40 1 -7 0 125.59 8.50 -2 7 0 20.50 4.10 -2 7 0 16.80 3.50 2 -7 0 21.60 3.80 2 -7 0 14.90 3.70 -3 7 0 45.50 5.30 -3 7 0 43.10 5.00 3 -7 0 39.40 5.40 3 -7 0 42.80 5.90 -4 7 0 162.88 12.10 -4 7 0 154.58 9.60 4 -7 0 162.48 9.60 4 -7 0 160.58 9.70 -5 7 0 139.89 9.30 -5 7 0 144.29 10.10 5 -7 0 137.69 8.50 5 -7 0 139.39 8.50 -6 7 0 1.10 2.30 -6 7 0 -1.20 2.40 6 -7 0 7.70 2.40 6 -7 0 3.60 2.00 -7 7 0 28.00 5.60 -7 7 0 22.00 4.60 -8 7 0 1.10 2.80 -8 7 0 -3.40 3.20 -9 7 0 3.30 3.10 -9 7 0 7.90 4.10 -9 -8 0 -5.00 2.90 -9 -8 0 4.50 3.40 -8 -8 0 6.70 3.30 -8 -8 0 11.10 3.50 -7 -8 0 5.10 2.90 -6 -8 0 2.70 2.30 -6 -8 0 0.30 1.90 -5 -8 0 2.50 2.70 -5 -8 0 14.10 3.60 4 8 0 11.30 2.20 -4 -8 0 6.80 2.80 -4 -8 0 10.80 3.20 3 8 0 20.50 3.20 3 8 0 25.70 3.80 -3 -8 0 25.30 4.50 -3 -8 0 20.20 4.50 2 8 0 51.49 4.90 2 8 0 56.69 4.90 -2 -8 0 56.59 6.10 -2 -8 0 55.29 5.50 1 8 0 7.50 2.60 1 8 0 3.90 2.00 -1 -8 0 8.00 2.70 -1 -8 0 10.20 3.40 0 8 0 23.40 4.40 0 8 0 29.80 4.50 0 -8 0 31.50 5.00 0 -8 0 30.60 5.20 -1 8 0 9.90 2.90 -1 8 0 1.40 2.00 1 -8 0 4.70 2.40 1 -8 0 5.50 2.70 -2 8 0 47.60 5.10 -2 8 0 65.99 6.50 2 -8 0 41.20 6.10 2 -8 0 50.49 7.50 -3 8 0 16.40 4.10 -3 8 0 18.20 4.00 3 -8 0 33.50 5.50 3 -8 0 24.50 5.50 -4 8 0 14.50 3.90 -4 8 0 8.00 3.50 4 -8 0 7.40 2.80 4 -8 0 13.60 3.70 -5 8 0 9.20 3.20 -5 8 0 18.10 4.50 5 -8 0 10.90 3.40 5 -8 0 9.90 3.00 -6 8 0 -0.40 2.30 -6 8 0 -0.10 2.70 6 -8 0 1.10 1.90 -7 8 0 7.70 4.30 -7 8 0 5.70 3.70 7 -8 0 5.10 1.80 7 -8 0 3.70 1.60 -8 8 0 7.30 3.50 -8 8 0 9.40 4.50 -9 8 0 4.10 3.70 -9 8 0 -1.90 4.50 -8 -9 0 0.50 2.90 -8 -9 0 0.90 3.00 -7 -9 0 -1.60 2.50 -7 -9 0 0.10 2.60 -6 -9 0 2.40 2.30 -6 -9 0 3.30 3.20 -5 -9 0 2.10 2.50 -5 -9 0 0.50 2.10 4 9 0 0.00 1.40 4 9 0 -0.20 1.20 -4 -9 0 2.90 2.40 -4 -9 0 -0.70 2.30 3 9 0 -0.40 1.50 3 9 0 2.90 1.90 -3 -9 0 2.30 2.50 -3 -9 0 2.50 2.50 2 9 0 25.50 4.30 2 9 0 27.90 4.40 -2 -9 0 15.40 4.20 -2 -9 0 30.30 5.20 1 9 0 17.90 3.90 -1 -9 0 12.40 4.10 -1 -9 0 19.00 4.30 0 9 0 0.30 2.00 0 9 0 0.70 1.80 0 -9 0 -1.00 2.00 0 -9 0 -1.50 1.20 -1 9 0 20.40 4.10 -1 9 0 10.40 3.40 1 -9 0 18.20 4.40 1 -9 0 19.20 4.30 -2 9 0 25.30 5.20 -2 9 0 31.70 5.40 2 -9 0 21.80 4.80 2 -9 0 20.50 4.80 -3 9 0 1.10 2.30 -3 9 0 1.40 2.30 3 -9 0 1.40 2.30 3 -9 0 0.00 1.90 -4 9 0 1.80 2.40 -4 9 0 -2.30 2.10 4 -9 0 -1.90 2.00 4 -9 0 -1.60 1.80 -5 9 0 4.20 2.50 -5 9 0 -0.20 2.70 5 -9 0 2.30 2.70 5 -9 0 0.10 2.40 -6 9 0 5.80 3.00 -6 9 0 9.00 4.30 6 -9 0 2.10 2.40 6 -9 0 3.70 3.00 -7 9 0 5.30 4.10 -7 9 0 1.10 2.70 7 -9 0 0.30 3.10 7 -9 0 3.90 2.40 -8 9 0 1.60 4.90 -8 9 0 1.50 3.40 -8 -10 0 0.20 4.10 -8 -10 0 -7.80 3.10 -7 -10 0 2.10 3.30 -7 -10 0 4.30 3.40 -6 -10 0 3.40 2.80 -6 -10 0 0.40 2.90 -5 -10 0 5.80 3.70 -5 -10 0 13.30 3.70 4 10 0 7.70 2.60 4 10 0 7.10 2.10 -4 -10 0 5.40 2.80 -4 -10 0 7.30 3.70 3 10 0 10.80 3.10 3 10 0 12.70 3.10 -3 -10 0 14.00 4.00 -3 -10 0 12.90 4.00 2 10 0 -0.80 2.00 2 10 0 -0.10 1.80 -2 -10 0 -1.70 2.10 -2 -10 0 6.00 3.60 1 10 0 113.39 9.10 1 10 0 131.09 8.80 -1 -10 0 118.69 10.00 -1 -10 0 110.69 9.20 0 10 0 153.88 11.10 0 10 0 181.08 10.90 0 -10 0 164.88 11.90 0 -10 0 178.28 11.50 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5.40 -1 11 0 22.90 4.90 1 -11 0 29.40 6.30 1 -11 0 16.30 4.70 -2 11 0 1.90 2.60 2 -11 0 1.00 2.60 2 -11 0 0.70 2.00 -3 11 0 2.60 2.50 3 -11 0 4.80 3.10 3 -11 0 4.30 3.50 -4 11 0 7.40 3.40 -4 11 0 13.20 4.40 4 -11 0 8.50 4.00 4 -11 0 11.20 4.10 -5 11 0 1.00 3.30 -5 11 0 3.70 3.30 5 -11 0 1.60 3.00 5 -11 0 8.40 3.90 -6 11 0 3.30 3.60 -6 11 0 1.70 3.60 6 -11 0 4.40 3.50 6 -11 0 -3.10 3.20 -7 11 0 1.20 3.20 7 -11 0 5.20 3.30 7 -11 0 5.70 4.20 -6 -12 0 8.20 4.10 -6 -12 0 9.40 4.80 5 12 0 2.10 1.50 -5 -12 0 0.10 3.70 4 12 0 3.50 2.20 -4 -12 0 0.30 2.60 3 12 0 3.80 2.80 3 12 0 -0.10 2.10 -3 -12 0 0.20 2.80 -3 -12 0 3.00 3.10 2 12 0 4.50 2.70 2 12 0 -3.90 2.50 -2 -12 0 -0.20 3.40 -2 -12 0 -0.70 3.00 1 12 0 0.00 2.40 1 12 0 -0.40 3.20 -1 -12 0 4.40 3.20 -1 -12 0 1.20 2.20 0 12 0 22.60 5.30 0 12 0 21.20 5.60 0 -12 0 32.40 6.90 -1 12 0 -2.00 2.30 1 -12 0 -1.80 3.00 -2 12 0 3.10 3.40 2 -12 0 4.70 3.60 -3 12 0 -1.40 2.40 3 -12 0 1.60 3.10 -4 12 0 -2.90 2.30 -4 12 0 -5.10 3.10 4 -12 0 -4.30 2.50 -5 12 0 1.50 3.20 5 -12 0 0.40 3.40 -6 12 0 2.50 3.60 6 -12 0 4.70 4.10 -6 -13 0 12.30 5.30 5 13 0 1.10 2.00 -5 -13 0 6.80 4.40 -5 -13 0 -0.90 4.30 4 13 0 -2.00 2.00 4 13 0 3.90 3.10 -4 -13 0 3.40 4.20 3 13 0 -2.00 2.30 3 13 0 -0.70 3.30 -3 -13 0 3.00 3.20 -3 -13 0 0.80 3.60 2 13 0 2.60 3.10 -2 -13 0 -2.90 3.80 -2 -13 0 2.10 3.80 1 13 0 7.40 3.30 -1 -13 0 5.60 3.80 -1 -13 0 14.90 4.90 0 13 0 -2.70 2.50 0 -13 0 0.40 3.10 -1 13 0 6.70 4.00 -1 13 0 3.60 4.10 1 -13 0 2.20 3.60 1 -13 0 5.40 4.10 -2 13 0 -0.20 2.60 -2 13 0 -2.60 3.10 2 -13 0 -1.90 3.60 2 -13 0 11.70 5.00 -3 13 0 -2.60 2.70 3 -13 0 -1.70 3.30 3 -13 0 0.40 3.30 -4 13 0 0.70 2.60 4 -13 0 6.90 3.90 4 -13 0 -0.80 3.90 -5 13 0 6.00 3.70 5 -13 0 6.70 5.10 5 -13 0 6.00 4.70 -6 13 0 -0.50 3.90 6 -13 0 -2.30 4.20 6 -13 0 0.70 5.00 4 14 0 6.90 3.70 4 14 0 -1.00 2.60 -4 -14 0 2.20 4.30 3 14 0 1.80 4.00 -3 -14 0 4.20 4.10 2 14 0 15.20 4.50 -2 -14 0 6.20 4.50 1 14 0 6.10 4.20 1 14 0 10.00 3.60 -1 -14 0 14.40 5.50 0 14 0 7.30 4.40 0 14 0 2.70 3.20 0 -14 0 10.10 5.10 -1 14 0 12.60 4.50 1 -14 0 9.90 4.80 -2 14 0 9.90 4.90 2 -14 0 4.50 4.90 -3 14 0 2.80 3.50 3 -14 0 0.70 3.80 -4 14 0 1.80 3.70 4 -14 0 1.60 3.70 3 15 0 -2.70 3.20 -3 -15 0 -1.00 4.30 2 15 0 3.30 3.50 2 15 0 6.10 5.30 -2 -15 0 0.20 5.00 1 15 0 6.60 3.80 0 15 0 1.20 3.40 0 -15 0 -1.40 3.80 -1 15 0 1.10 3.30 -3 15 0 -1.20 3.30 -3 15 -1 -0.60 3.40 -2 15 -1 1.60 4.20 -1 15 -1 -4.00 3.00 0 15 -1 -2.30 3.00 1 15 -1 -2.20 2.60 -2 -15 1 -0.70 4.90 2 15 -1 5.70 5.30 2 15 -1 9.20 4.10 -3 -15 1 1.20 4.10 3 15 -1 -4.10 3.10 4 -14 1 1.80 3.70 -4 14 -1 0.90 3.40 3 -14 1 -1.80 3.20 -3 14 -1 9.10 3.90 2 -14 1 -1.80 3.90 -2 14 -1 2.30 3.60 1 -14 1 2.00 4.00 -1 14 -1 4.40 3.80 0 -14 1 -3.50 3.60 0 14 -1 -0.40 3.10 0 14 -1 1.20 4.00 -1 -14 1 2.30 4.10 1 14 -1 1.60 2.90 1 14 -1 5.20 3.80 -2 -14 1 1.10 3.90 2 14 -1 -3.90 4.00 2 14 -1 -2.50 2.90 -3 -14 1 3.00 4.00 3 14 -1 3.60 3.80 -4 -14 1 -5.00 3.00 4 14 -1 1.40 3.00 5 14 -1 -1.10 2.20 6 -13 1 4.50 4.90 6 -13 1 0.40 5.30 -6 13 -1 0.30 4.30 5 -13 1 -4.10 4.60 5 -13 1 -0.20 4.10 -5 13 -1 -2.10 3.40 4 -13 1 7.40 4.10 4 -13 1 1.80 4.50 -4 13 -1 2.10 3.00 3 -13 1 5.00 4.30 3 -13 1 1.60 3.50 -3 13 -1 -0.40 2.90 2 -13 1 3.50 3.90 2 -13 1 9.30 5.30 -2 13 -1 15.60 6.20 -2 13 -1 12.60 4.40 1 -13 1 9.00 4.40 1 -13 1 1.90 3.70 -1 13 -1 3.70 3.40 -1 13 -1 7.10 4.20 0 -13 1 6.00 3.90 0 -13 1 7.80 4.20 0 13 -1 1.00 3.20 -1 -13 1 12.00 4.50 -1 -13 1 0.40 3.30 1 13 -1 9.20 3.80 -2 -13 1 5.40 4.40 -2 -13 1 -2.10 3.80 2 13 -1 -0.10 2.80 -3 -13 1 2.20 4.20 -3 -13 1 0.20 3.10 3 13 -1 -1.90 2.70 3 13 -1 -0.40 2.30 -4 -13 1 -5.00 3.50 -4 -13 1 4.50 3.90 4 13 -1 -1.20 2.60 -5 -13 1 -3.20 4.50 -5 -13 1 0.20 3.60 5 13 -1 -2.30 1.80 -6 -13 1 -0.70 3.90 6 -12 1 -2.30 3.40 -6 12 -1 5.90 3.80 5 -12 1 -2.60 3.10 -5 12 -1 2.50 3.20 4 -12 1 0.60 3.10 -4 12 -1 2.30 3.30 -4 12 -1 -5.60 3.10 3 -12 1 14.20 5.00 -3 12 -1 7.40 3.80 2 -12 1 2.70 3.70 -2 12 -1 5.60 3.40 1 -12 1 -1.40 3.10 -1 12 -1 8.90 3.80 0 -12 1 23.50 6.00 0 12 -1 30.10 6.50 0 12 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165.28 8.90 -1 -7 3 17.30 3.40 -1 -7 3 16.80 3.80 1 7 -3 16.10 3.00 1 7 -3 24.60 4.10 -2 -7 3 91.19 6.40 -2 -7 3 92.09 7.00 2 7 -3 92.59 5.80 2 7 -3 93.89 6.40 -3 -7 3 5.20 2.30 -3 -7 3 4.20 2.10 3 7 -3 5.80 1.90 -4 -7 3 33.60 3.70 -4 -7 3 33.90 4.80 4 7 -3 25.60 1.70 -5 -7 3 92.69 6.90 -5 -7 3 79.79 6.00 -6 -7 3 19.20 3.30 -6 -7 3 30.90 4.70 -7 -7 3 -1.20 1.50 -7 -7 3 0.00 1.90 -8 -7 3 0.50 2.10 -8 -7 3 2.40 2.10 -9 -7 3 0.40 2.50 -9 -7 3 1.90 2.50 -9 6 -3 3.40 3.70 -9 6 -3 0.20 2.30 -8 6 -3 2.90 3.10 -8 6 -3 -0.90 2.20 -7 6 -3 18.20 4.40 -7 6 -3 17.70 4.10 6 -6 3 114.09 6.50 6 -6 3 118.99 6.70 -6 6 -3 120.99 9.20 -6 6 -3 116.89 8.60 5 -6 3 6.90 2.40 5 -6 3 5.10 2.30 -5 6 -3 2.40 2.60 -5 6 -3 2.00 2.70 4 -6 3 0.50 1.70 4 -6 3 -1.90 1.40 -4 6 -3 0.70 1.60 -4 6 -3 2.00 1.90 3 -6 3 64.29 5.30 3 -6 3 52.99 5.20 -3 6 -3 53.69 5.00 -3 6 -3 54.79 5.60 2 -6 3 2.80 1.90 2 -6 3 1.50 1.60 -2 6 -3 1.00 1.60 -2 6 -3 1.90 1.80 1 -6 3 173.38 9.60 1 -6 3 179.68 9.20 -1 6 -3 179.78 9.80 -1 6 -3 163.38 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2.00 -7 -7 8 8.60 3.10 -8 -7 8 3.60 2.50 -8 -7 8 2.50 2.10 -9 -7 8 6.90 2.60 -9 -7 8 1.10 2.70 -9 6 -8 3.80 3.30 -9 6 -8 0.00 4.50 -8 6 -8 5.00 3.20 -8 6 -8 -0.10 3.50 7 -6 8 0.00 1.40 7 -6 8 -1.50 1.30 -7 6 -8 1.40 3.20 -7 6 -8 0.10 2.20 6 -6 8 5.90 2.60 6 -6 8 14.70 3.20 -6 6 -8 9.50 3.70 -6 6 -8 12.40 3.80 5 -6 8 13.80 3.40 5 -6 8 10.50 3.40 -5 6 -8 9.50 3.30 -5 6 -8 12.60 4.10 4 -6 8 30.10 5.30 4 -6 8 42.20 4.90 -4 6 -8 35.90 5.30 -4 6 -8 30.40 5.40 3 -6 8 18.50 4.10 3 -6 8 31.00 4.60 -3 6 -8 30.10 4.70 -3 6 -8 28.70 5.90 2 -6 8 23.50 3.90 2 -6 8 20.10 3.90 -2 6 -8 22.80 4.30 -2 6 -8 19.70 3.70 1 -6 8 1.70 1.70 1 -6 8 0.10 1.70 -1 6 -8 0.50 1.30 -1 6 -8 0.50 1.10 0 -6 8 96.69 6.50 0 -6 8 87.39 6.90 0 6 -8 94.79 6.40 0 6 -8 79.99 6.60 -1 -6 8 136.79 7.90 -1 -6 8 146.89 9.00 1 6 -8 118.79 7.90 -2 -6 8 4.00 2.30 -2 -6 8 8.90 2.50 2 6 -8 7.50 2.50 -3 -6 8 6.80 2.20 -3 -6 8 5.70 2.60 3 6 -8 7.00 1.70 3 6 -8 6.90 2.00 -4 -6 8 38.30 4.60 -4 -6 8 33.70 3.70 -5 -6 8 19.00 3.20 -5 -6 8 16.30 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4 -29 1.90 4.20 -2 3 -29 -0.10 3.50 -1 3 -29 3.40 4.10 0 3 -29 -1.70 3.30 -1 -3 29 7.40 4.50 1 3 -29 -2.90 2.90 2 3 -29 -2.50 4.80 2 3 -29 -1.70 3.40 3 3 -29 4.20 4.20 3 3 -29 9.30 5.30 -4 -3 29 2.70 5.00 4 3 -29 -0.10 4.40 3 -2 29 -5.60 5.00 -3 2 -29 -1.80 4.20 2 -2 29 -3.50 3.90 -2 2 -29 -5.10 3.30 1 -2 29 8.30 5.00 -1 2 -29 9.40 4.20 0 -2 29 -4.40 4.40 0 2 -29 -0.50 3.70 -1 -2 29 -5.90 3.20 1 2 -29 7.60 3.60 -2 -2 29 -1.10 4.20 2 2 -29 -1.90 4.70 2 2 -29 0.10 3.30 -3 -2 29 0.00 4.50 3 2 -29 2.70 4.00 3 2 -29 -11.70 4.40 4 2 -29 1.40 4.40 3 -1 29 8.40 5.60 -3 1 -29 -3.90 3.50 2 -1 29 13.20 5.50 -2 1 -29 16.00 6.20 1 -1 29 -2.20 3.80 -1 1 -29 2.20 4.20 0 -1 29 -3.40 4.50 0 1 -29 4.00 3.90 -1 -1 29 10.50 5.00 1 1 -29 -1.50 3.80 -2 -1 29 9.30 4.80 2 1 -29 3.20 3.60 2 1 -29 2.60 3.80 -3 -1 29 -1.40 3.70 3 1 -29 -2.70 3.70 3 1 -29 -0.20 4.60 4 1 -29 2.70 4.70 3 0 29 1.90 4.30 -3 0 -29 -3.90 3.60 2 0 29 10.70 5.40 -2 0 -29 -2.90 4.30 1 0 29 -1.80 4.20 -1 0 -29 -1.80 3.70 0 0 29 -2.10 3.60 0 0 -29 -1.20 3.70 -1 0 29 4.70 4.90 1 0 -29 0.20 3.20 -2 0 29 1.40 4.10 2 0 -29 -6.00 3.30 2 0 -29 -0.50 4.20 -3 0 29 10.00 5.50 3 0 -29 6.30 4.70 3 0 -29 0.00 3.00 4 0 -29 0.30 3.60 3 1 29 3.00 5.20 -3 -1 -29 4.30 4.40 2 1 29 1.70 4.20 -2 -1 -29 4.30 4.20 1 1 29 5.90 5.50 -1 -1 -29 3.70 4.30 0 1 29 1.30 4.20 0 -1 -29 -0.80 3.00 -1 1 29 8.20 5.10 1 -1 -29 -4.10 3.00 -2 1 29 -10.90 3.60 2 -1 -29 0.40 3.80 2 -1 -29 -0.30 4.10 -3 1 29 -2.90 4.30 3 -1 -29 2.10 4.70 3 -1 -29 -6.40 3.60 4 -1 -29 2.90 4.20 3 2 29 1.80 4.60 -3 -2 -29 -2.30 4.00 2 2 29 10.20 5.50 -2 -2 -29 -0.80 4.50 1 2 29 6.20 4.30 -1 -2 -29 0.60 3.70 0 2 29 0.40 4.00 0 -2 -29 3.50 3.70 -1 2 29 3.40 4.30 1 -2 -29 -2.20 2.90 -2 2 29 4.80 4.90 2 -2 -29 4.60 3.90 2 -2 -29 3.70 5.40 3 -2 -29 5.60 4.00 3 -2 -29 1.80 5.10 -4 2 29 1.90 4.40 4 -2 -29 0.70 4.20 4 -2 -29 -1.50 6.50 2 3 29 -9.00 4.10 -2 -3 -29 0.10 4.10 1 3 29 -0.30 4.90 0 3 29 -1.10 5.10 0 -3 -29 4.20 4.30 -1 3 29 -0.70 4.90 1 -3 -29 -1.80 4.10 2 -3 -29 -0.70 3.30 -3 3 29 4.20 4.70 3 -3 -29 -4.90 3.90 3 -3 -29 3.80 5.60 -4 3 29 -0.20 4.80 4 -3 -29 -3.80 3.60 4 -3 -29 -2.50 4.50 -2 -4 -29 -2.30 4.10 -1 -4 -29 5.10 4.80 0 4 29 1.50 4.90 0 -4 -29 -0.30 4.00 -1 4 29 5.40 6.10 1 -4 -29 5.00 4.30 -2 4 29 -0.80 4.00 2 -4 -29 1.90 3.70 -3 4 29 10.00 5.90 3 -4 -29 -1.90 3.90 1 5 29 5.30 5.00 -1 -5 -29 5.30 5.20 0 5 29 -2.70 4.00 0 -5 -29 6.60 4.70 -1 5 29 -0.50 4.40 1 -5 -29 -4.10 3.30 -2 5 29 1.20 4.10 2 -5 -29 7.80 4.50 0 -4 30 -5.50 4.50 -1 -4 30 1.40 4.50 1 4 -30 -3.40 3.80 -2 -4 30 -4.60 4.70 2 4 -30 -4.60 3.30 1 -3 30 2.60 5.20 -1 3 -30 -0.60 3.40 0 -3 30 3.10 4.90 -1 -3 30 5.50 4.40 1 3 -30 -2.20 3.80 -2 -3 30 8.60 4.90 2 3 -30 1.80 3.40 3 3 -30 1.20 4.30 -2 2 -30 2.90 4.30 1 -2 30 -5.20 4.40 -1 2 -30 -1.70 3.20 0 -2 30 -2.90 4.30 0 2 -30 7.00 3.90 -1 -2 30 2.30 4.60 1 2 -30 2.20 4.00 -2 -2 30 9.50 5.00 2 2 -30 -1.50 3.50 -3 -2 30 -4.90 4.00 3 2 -30 3.20 5.30 3 2 -30 7.70 4.60 2 -1 30 -2.50 4.40 -2 1 -30 2.60 4.60 1 -1 30 7.10 5.40 -1 1 -30 1.50 4.60 0 -1 30 -5.10 4.50 0 1 -30 -0.40 3.90 -1 -1 30 -4.90 4.00 1 1 -30 2.10 3.60 -2 -1 30 -2.80 4.90 2 1 -30 -1.90 3.20 -3 -1 30 7.70 5.50 3 1 -30 3.30 4.50 3 1 -30 14.90 5.90 2 0 30 14.10 6.50 -2 0 -30 2.40 4.10 1 0 30 12.00 6.40 -1 0 -30 -0.90 4.20 0 0 30 -2.40 4.60 0 0 -30 8.40 4.60 -1 0 30 1.80 5.30 1 0 -30 -4.10 3.40 -2 0 30 7.60 5.30 2 0 -30 -1.80 3.10 -3 0 30 1.50 4.30 3 0 -30 -6.80 4.90 3 0 -30 -0.50 4.10 2 1 30 9.30 4.90 -2 -1 -30 6.70 4.70 1 1 30 12.00 6.90 -1 -1 -30 5.80 4.70 0 1 30 -1.10 5.10 0 -1 -30 -0.60 3.70 -1 1 30 11.80 5.70 1 -1 -30 2.80 3.40 -2 1 30 6.20 4.90 2 -1 -30 -2.00 3.80 -3 1 30 5.80 5.30 3 -1 -30 -6.00 5.40 3 -1 -30 -3.20 3.50 -2 -2 -30 5.20 4.70 1 2 30 2.00 5.10 -1 -2 -30 -1.40 3.90 0 2 30 6.30 5.10 0 -2 -30 -0.80 3.70 -1 2 30 0.90 4.50 1 -2 -30 1.70 3.80 -2 2 30 -0.40 4.40 2 -2 -30 -4.00 3.30 -3 2 30 -0.90 5.10 3 -2 -30 1.30 4.70 3 -2 -30 -5.70 5.10 1 3 30 1.20 4.60 -1 -3 -30 -2.20 3.70 0 3 30 3.50 5.20 -1 3 30 8.20 5.30 1 -3 -30 9.50 4.80 -2 3 30 -9.10 3.90 2 -3 -30 -3.70 4.20 3 -3 -30 -5.40 4.20 0 4 30 10.60 5.50 0 -4 -30 1.10 4.20 -1 4 30 -0.60 4.20 1 -4 -30 -13.00 4.80 -2 4 30 -8.60 4.10 2 -4 -30 -5.30 4.00 -1 -2 31 -1.50 4.50 1 2 -31 -0.50 3.80 0 -1 31 5.90 5.10 0 1 -31 7.10 5.50 -1 -1 31 1.00 4.80 1 1 -31 4.00 3.50 -2 -1 31 10.50 6.30 2 1 -31 -1.30 3.60 0 0 31 1.80 4.70 0 0 -31 1.00 3.60 -1 0 31 -4.90 4.50 1 0 -31 3.40 3.60 -2 0 31 13.30 5.80 2 0 -31 -8.70 3.70 0 1 31 -3.30 4.70 0 -1 -31 4.50 4.70 -1 1 31 -8.30 4.40 1 -1 -31 2.60 4.40 -2 1 31 3.40 5.20 2 -1 -31 -0.40 4.40 -1 2 31 -0.20 4.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 80996 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.52380(18) 0.52251(14) 0.66118(7) 0.1010(6) Uani 1 1 d . . . . . C2 C 0.3925(4) 0.8701(3) 0.50669(15) 0.1134(11) Uani 1 1 d . . . . . H2A H 0.4222 0.8747 0.4703 0.136 Uiso 1 1 calc R U . . . H2B H 0.3430 0.9295 0.5228 0.136 Uiso 1 1 calc R U . . . N1 N 0.29480(19) 0.66666(14) 0.60638(7) 0.0559(5) Uani 1 1 d . . . . . C1 C -0.0591(4) 0.3323(2) 0.58212(11) 0.0901(9) Uani 1 1 d . . . . . H1 H -0.0993 0.2610 0.5825 0.108 Uiso 1 1 calc R U . . . C28 C 0.1027(4) 0.3504(2) 0.57660(12) 0.0884(8) Uani 1 1 d . . . . . H28 H 0.1721 0.2913 0.5730 0.106 Uiso 1 1 calc R U . . . C3 C 0.1624(3) 0.4562(2) 0.57643(11) 0.0748(7) Uani 1 1 d . . . . . H3 H 0.2723 0.4674 0.5729 0.090 Uiso 1 1 calc R U . . . C4 C 0.0621(3) 0.54593(18) 0.58146(9) 0.0578(5) Uani 1 1 d . . . . . C5 C 0.1306(2) 0.66160(17) 0.57826(9) 0.0565(5) Uani 1 1 d . . . . . H5 H 0.1458 0.6736 0.5388 0.068 Uiso 1 1 calc R U . . . C6 C 0.3028(3) 0.6428(2) 0.66589(9) 0.0623(6) Uani 1 1 d . . . . . H6A H 0.2278 0.5839 0.6727 0.075 Uiso 1 1 calc R U . . . H6B H 0.2692 0.7073 0.6857 0.075 Uiso 1 1 calc R U . . . C7 C 0.4677(3) 0.61046(19) 0.68784(9) 0.0614(6) Uani 1 1 d . . . . . C8 C 0.5561(3) 0.6553(2) 0.72885(10) 0.0660(6) Uani 1 1 d . . . . . H8 H 0.5072 0.7150 0.7450 0.079 Uiso 1 1 calc R U . . . C9 C 0.7173(3) 0.6296(2) 0.75422(9) 0.0638(6) Uani 1 1 d . . . . . C10 C 0.8138(3) 0.54695(19) 0.73716(9) 0.0629(6) Uani 1 1 d . . . . . H10 H 0.7745 0.5007 0.7086 0.075 Uiso 1 1 calc R U . . . C11 C 0.9729(3) 0.5300(2) 0.76197(10) 0.0667(6) Uani 1 1 d . . . . . C12 C 1.0755(3) 0.4488(2) 0.74282(12) 0.0811(8) Uani 1 1 d . . . . . H12 H 1.0395 0.4035 0.7134 0.097 Uiso 1 1 calc R U . . . C13 C 1.2280(3) 0.4361(3) 0.76723(15) 0.0975(10) Uani 1 1 d . . . . . H13 H 1.2951 0.3821 0.7542 0.117 Uiso 1 1 calc R U . . . C14 C 1.2848(4) 0.5023(3) 0.81119(17) 0.1091(11) Uani 1 1 d . . . . . H14 H 1.3885 0.4916 0.8277 0.131 Uiso 1 1 calc R U . . . C15 C -0.1956(3) 0.9201(2) 0.61933(15) 0.0918(9) Uani 1 1 d . . . . . H15 H -0.2671 0.9758 0.6274 0.110 Uiso 1 1 calc R U . . . C16 C -0.1553(3) 0.8406(2) 0.65757(12) 0.0768(7) Uani 1 1 d . . . . . H16 H -0.1985 0.8425 0.6922 0.092 Uiso 1 1 calc R U . . . C17 C -0.0512(2) 0.75727(19) 0.64529(10) 0.0652(6) Uani 1 1 d . . . . . H17 H -0.0253 0.7033 0.6717 0.078 Uiso 1 1 calc R U . . . C18 C 0.0158(2) 0.75247(18) 0.59420(9) 0.0586(6) Uani 1 1 d . . . . . C19 C -0.1600(3) 0.4192(3) 0.58706(11) 0.0855(8) Uani 1 1 d . . . . . H19 H -0.2697 0.4075 0.5908 0.103 Uiso 1 1 calc R U . . . C20 C -0.0996(3) 0.5247(2) 0.58654(10) 0.0732(7) Uani 1 1 d . . . . . H20 H -0.1702 0.5834 0.5897 0.088 Uiso 1 1 calc R U . . . C21 C 0.7805(3) 0.6974(2) 0.79817(11) 0.0827(8) Uani 1 1 d . . . . . H21 H 0.7166 0.7540 0.8104 0.099 Uiso 1 1 calc R U . . . C22 C 0.9301(4) 0.6829(3) 0.82304(12) 0.0945(9) Uani 1 1 d . . . . . H22 H 0.9667 0.7290 0.8520 0.113 Uiso 1 1 calc R U . . . C23 C 1.0305(3) 0.5994(2) 0.80568(11) 0.0775(7) Uani 1 1 d . . . . . C24 C 1.1905(4) 0.5819(3) 0.82997(14) 0.1052(10) Uani 1 1 d . . . . . H24 H 1.2301 0.6262 0.8593 0.126 Uiso 1 1 calc R U . . . C25 C 0.3813(3) 0.7683(2) 0.59494(10) 0.0687(6) Uani 1 1 d . . . . . H25A H 0.4810 0.7709 0.6186 0.082 Uiso 1 1 calc R U . . . H25B H 0.3155 0.8305 0.6045 0.082 Uiso 1 1 calc R U . . . C26 C 0.4209(3) 0.7789(2) 0.53567(11) 0.0754(7) Uani 1 1 d . . . . . C27 C 0.4987(4) 0.6821(3) 0.51272(12) 0.1080(11) Uani 1 1 d . U . . . H27A H 0.6001 0.6676 0.5341 0.130 Uiso 1 1 calc R U . . . H27B H 0.4293 0.6186 0.5159 0.130 Uiso 1 1 calc R U . . . F28 F 0.5282(2) 0.6977(2) 0.45727(8) 0.1462(8) Uani 1 1 d . U . . . C29 C -0.0254(3) 0.8341(2) 0.55627(11) 0.0787(7) Uani 1 1 d . . . . . H29 H 0.0176 0.8331 0.5217 0.094 Uiso 1 1 calc R U . . . C30 C -0.1298(4) 0.9175(2) 0.56894(14) 0.0968(9) Uani 1 1 d . . . . . H30 H -0.1554 0.9723 0.5429 0.116 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 F1 0.0852(10) 0.1061(12) 0.1068(12) -0.0361(10) -0.0281(8) 0.0352(9) C2 0.106(2) 0.109(2) 0.124(3) 0.051(2) 0.0008(19) -0.0074(19) N1 0.0465(9) 0.0654(11) 0.0555(11) 0.0085(9) 0.0015(8) -0.0007(8) C1 0.115(2) 0.0797(19) 0.0779(18) -0.0148(15) 0.0218(16) -0.0282(18) C28 0.100(2) 0.0696(18) 0.097(2) -0.0081(15) 0.0158(17) -0.0022(15) C3 0.0710(15) 0.0685(16) 0.0862(18) -0.0043(14) 0.0151(13) -0.0011(13) C4 0.0550(12) 0.0664(14) 0.0517(12) 0.0004(11) 0.0023(9) -0.0023(11) C5 0.0474(11) 0.0687(14) 0.0529(12) 0.0051(11) -0.0006(9) 0.0026(10) C6 0.0526(12) 0.0760(16) 0.0579(14) 0.0054(11) 0.0022(10) 0.0032(11) C7 0.0573(13) 0.0682(15) 0.0586(13) 0.0018(12) 0.0041(10) 0.0089(11) C8 0.0594(13) 0.0761(16) 0.0619(14) -0.0016(12) -0.0007(11) 0.0107(12) C9 0.0605(13) 0.0739(15) 0.0563(14) 0.0058(11) -0.0005(10) 0.0044(12) C10 0.0603(13) 0.0668(15) 0.0608(13) 0.0091(11) -0.0008(11) -0.0020(11) C11 0.0599(14) 0.0691(15) 0.0707(15) 0.0229(13) 0.0023(11) -0.0016(12) C12 0.0716(16) 0.0734(17) 0.098(2) 0.0242(15) 0.0065(14) 0.0078(13) C13 0.0702(18) 0.094(2) 0.129(3) 0.044(2) 0.0087(18) 0.0151(16) C14 0.0703(19) 0.119(3) 0.134(3) 0.043(2) -0.018(2) 0.0014(19) C15 0.0647(16) 0.084(2) 0.127(3) -0.0093(19) 0.0025(17) 0.0182(14) C16 0.0568(14) 0.0792(18) 0.0954(19) -0.0088(15) 0.0125(13) 0.0019(13) C17 0.0521(12) 0.0678(15) 0.0760(16) 0.0026(12) 0.0079(11) 0.0015(11) C18 0.0440(11) 0.0643(14) 0.0666(14) 0.0052(11) -0.0018(10) 0.0001(10) C19 0.0751(17) 0.098(2) 0.0838(19) -0.0172(16) 0.0117(14) -0.0271(17) C20 0.0593(14) 0.0806(18) 0.0791(17) -0.0085(14) -0.0007(12) -0.0060(12) C21 0.0817(18) 0.0915(19) 0.0722(17) -0.0127(14) -0.0131(14) 0.0121(14) C22 0.095(2) 0.104(2) 0.0802(19) -0.0151(17) -0.0258(15) -0.0002(18) C23 0.0700(16) 0.0854(18) 0.0745(17) 0.0166(15) -0.0122(13) -0.0058(14) C24 0.082(2) 0.118(3) 0.110(2) 0.023(2) -0.0313(18) -0.0061(19) C25 0.0541(12) 0.0691(15) 0.0821(17) 0.0098(13) -0.0016(11) -0.0058(11) C26 0.0496(13) 0.0917(19) 0.0844(18) 0.0254(15) 0.0017(12) -0.0072(12) C27 0.092(2) 0.150(3) 0.086(2) 0.036(2) 0.0310(17) 0.031(2) F28 0.1141(14) 0.222(2) 0.1069(14) 0.0215(15) 0.0423(12) 0.0141(15) C29 0.0709(15) 0.0860(18) 0.0782(17) 0.0155(14) -0.0019(13) 0.0184(14) C30 0.092(2) 0.092(2) 0.104(2) 0.0213(18) -0.0065(18) 0.0320(17) 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' F F 0.0171 0.0103 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag H2A C2 H2B 120.0 . . ? C26 C2 H2A 120.0 . . ? C26 C2 H2B 120.0 . . ? C6 N1 C5 114.71(16) . . ? C6 N1 C25 111.36(18) . . ? C25 N1 C5 113.30(16) . . ? C28 C1 H1 120.2 . . ? C19 C1 H1 120.2 . . ? C19 C1 C28 119.5(3) . . ? C1 C28 H28 119.9 . . ? C1 C28 C3 120.2(3) . . ? C3 C28 H28 119.9 . . ? C28 C3 H3 119.3 . . ? C28 C3 C4 121.3(2) . . ? C4 C3 H3 119.3 . . ? C3 C4 C5 119.89(19) . . ? C20 C4 C3 117.0(2) . . ? C20 C4 C5 123.1(2) . . ? N1 C5 C4 110.46(16) . . ? N1 C5 H5 105.2 . . ? N1 C5 C18 115.10(17) . . ? C4 C5 H5 105.2 . . ? C4 C5 C18 114.66(17) . . ? C18 C5 H5 105.2 . . ? N1 C6 H6A 109.1 . . ? N1 C6 H6B 109.1 . . ? N1 C6 C7 112.30(18) . . ? H6A C6 H6B 107.9 . . ? C7 C6 H6A 109.1 . . ? C7 C6 H6B 109.1 . . ? F1 C7 C6 112.4(2) . . ? C8 C7 F1 119.9(2) . . ? C8 C7 C6 127.7(2) . . ? C7 C8 H8 113.9 . . ? C7 C8 C9 132.2(2) . . ? C9 C8 H8 113.9 . . ? C10 C9 C8 124.6(2) . . ? C10 C9 C21 117.5(2) . . ? C21 C9 C8 117.8(2) . . ? C9 C10 H10 119.2 . . ? C9 C10 C11 121.7(2) . . ? C11 C10 H10 119.2 . . ? C12 C11 C10 121.9(2) . . ? C12 C11 C23 119.2(2) . . ? C23 C11 C10 118.8(2) . . ? C11 C12 H12 119.9 . . ? C13 C12 C11 120.1(3) . . ? C13 C12 H12 119.9 . . ? C12 C13 H13 119.4 . . ? C12 C13 C14 121.2(3) . . ? C14 C13 H13 119.4 . . ? C13 C14 H14 119.9 . . ? C24 C14 C13 120.2(3) . . ? C24 C14 H14 119.9 . . ? C16 C15 H15 120.3 . . ? C16 C15 C30 119.4(3) . . ? C30 C15 H15 120.3 . . ? C15 C16 H16 119.8 . . ? C15 C16 C17 120.4(3) . . ? C17 C16 H16 119.8 . . ? C16 C17 H17 119.4 . . ? C16 C17 C18 121.2(2) . . ? C18 C17 H17 119.4 . . ? C17 C18 C5 123.3(2) . . ? C29 C18 C5 119.1(2) . . ? C29 C18 C17 117.6(2) . . ? C1 C19 H19 120.0 . . ? C1 C19 C20 119.9(3) . . ? C20 C19 H19 120.0 . . ? C4 C20 C19 122.1(3) . . ? C4 C20 H20 119.0 . . ? C19 C20 H20 119.0 . . ? C9 C21 H21 118.8 . . ? C22 C21 C9 122.4(3) . . ? C22 C21 H21 118.8 . . ? C21 C22 H22 119.7 . . ? C21 C22 C23 120.6(3) . . ? C23 C22 H22 119.7 . . ? C11 C23 C24 118.2(3) . . ? C22 C23 C11 119.0(2) . . ? C22 C23 C24 122.8(3) . . ? C14 C24 C23 121.0(3) . . ? C14 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? N1 C25 H25A 108.9 . . ? N1 C25 H25B 108.9 . . ? N1 C25 C26 113.3(2) . . ? H25A C25 H25B 107.7 . . ? C26 C25 H25A 108.9 . . ? C26 C25 H25B 108.9 . . ? C2 C26 C25 122.3(3) . . ? C2 C26 C27 122.7(3) . . ? C27 C26 C25 115.0(2) . . ? C26 C27 H27A 109.4 . . ? C26 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? F28 C27 C26 111.4(3) . . ? F28 C27 H27A 109.4 . . ? F28 C27 H27B 109.4 . . ? C18 C29 H29 119.6 . . ? C18 C29 C30 120.9(3) . . ? C30 C29 H29 119.6 . . ? C15 C30 C29 120.6(3) . . ? C15 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? 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 F1 C7 1.349(3) . ? C2 H2A 0.9300 . ? C2 H2B 0.9300 . ? C2 C26 1.324(4) . ? N1 C5 1.477(2) . ? N1 C6 1.460(3) . ? N1 C25 1.466(3) . ? C1 H1 0.9300 . ? C1 C28 1.374(4) . ? C1 C19 1.359(4) . ? C28 H28 0.9300 . ? C28 C3 1.380(3) . ? C3 H3 0.9300 . ? C3 C4 1.383(3) . ? C4 C5 1.522(3) . ? C4 C20 1.377(3) . ? C5 H5 0.9800 . ? C5 C18 1.526(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C7 1.482(3) . ? C7 C8 1.307(3) . ? C8 H8 0.9300 . ? C8 C9 1.462(3) . ? C9 C10 1.366(3) . ? C9 C21 1.414(3) . ? C10 H10 0.9300 . ? C10 C11 1.423(3) . ? C11 C12 1.403(3) . ? C11 C23 1.407(4) . ? C12 H12 0.9300 . ? C12 C13 1.363(4) . ? C13 H13 0.9300 . ? C13 C14 1.387(5) . ? C14 H14 0.9300 . ? C14 C24 1.343(5) . ? C15 H15 0.9300 . ? C15 C16 1.362(4) . ? C15 C30 1.366(4) . ? C16 H16 0.9300 . ? C16 C17 1.377(3) . ? C17 H17 0.9300 . ? C17 C18 1.387(3) . ? C18 C29 1.377(3) . ? C19 H19 0.9300 . ? C19 C20 1.380(3) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C21 C22 1.349(3) . ? C22 H22 0.9300 . ? C22 C23 1.397(4) . ? C23 C24 1.426(4) . ? C24 H24 0.9300 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 C26 1.493(3) . ? C26 C27 1.470(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C27 F28 1.388(3) . ? C29 H29 0.9300 . ? C29 C30 1.381(4) . ? C30 H30 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 F1 C7 C8 C9 0.6(4) . . . . ? C2 C26 C27 F28 -3.4(4) . . . . ? N1 C5 C18 C17 -72.4(3) . . . . ? N1 C5 C18 C29 108.0(2) . . . . ? N1 C6 C7 F1 -57.4(3) . . . . ? N1 C6 C7 C8 124.1(3) . . . . ? N1 C25 C26 C2 132.6(3) . . . . ? N1 C25 C26 C27 -49.5(3) . . . . ? C1 C28 C3 C4 -0.4(4) . . . . ? C1 C19 C20 C4 -0.4(4) . . . . ? C28 C1 C19 C20 0.0(4) . . . . ? C28 C3 C4 C5 -177.0(2) . . . . ? C28 C3 C4 C20 -0.1(4) . . . . ? C3 C4 C5 N1 -38.0(3) . . . . ? C3 C4 C5 C18 -170.0(2) . . . . ? C3 C4 C20 C19 0.4(4) . . . . ? C4 C5 C18 C17 57.4(3) . . . . ? C4 C5 C18 C29 -122.2(2) . . . . ? C5 N1 C6 C7 159.84(19) . . . . ? C5 N1 C25 C26 -66.6(2) . . . . ? C5 C4 C20 C19 177.3(2) . . . . ? C5 C18 C29 C30 179.6(2) . . . . ? C6 N1 C5 C4 -62.8(2) . . . . ? C6 N1 C5 C18 69.0(2) . . . . ? C6 N1 C25 C26 162.28(18) . . . . ? C6 C7 C8 C9 179.0(2) . . . . ? C7 C8 C9 C10 1.2(4) . . . . ? C7 C8 C9 C21 178.7(3) . . . . ? C8 C9 C10 C11 176.8(2) . . . . ? C8 C9 C21 C22 -177.7(3) . . . . ? C9 C10 C11 C12 -176.8(2) . . . . ? C9 C10 C11 C23 0.9(3) . . . . ? C9 C21 C22 C23 0.5(5) . . . . ? C10 C9 C21 C22 0.0(4) . . . . ? C10 C11 C12 C13 179.1(2) . . . . ? C10 C11 C23 C22 -0.4(4) . . . . ? C10 C11 C23 C24 -179.6(2) . . . . ? C11 C12 C13 C14 0.1(4) . . . . ? C11 C23 C24 C14 0.9(4) . . . . ? C12 C11 C23 C22 177.4(2) . . . . ? C12 C11 C23 C24 -1.9(4) . . . . ? C12 C13 C14 C24 -1.1(5) . . . . ? C13 C14 C24 C23 0.6(5) . . . . ? C15 C16 C17 C18 0.4(4) . . . . ? C16 C15 C30 C29 1.1(5) . . . . ? C16 C17 C18 C5 -179.5(2) . . . . ? C16 C17 C18 C29 0.1(3) . . . . ? C17 C18 C29 C30 0.0(4) . . . . ? C18 C29 C30 C15 -0.6(5) . . . . ? C19 C1 C28 C3 0.4(4) . . . . ? C20 C4 C5 N1 145.3(2) . . . . ? C20 C4 C5 C18 13.3(3) . . . . ? C21 C9 C10 C11 -0.8(3) . . . . ? C21 C22 C23 C11 -0.3(4) . . . . ? C21 C22 C23 C24 178.9(3) . . . . ? C22 C23 C24 C14 -178.3(3) . . . . ? C23 C11 C12 C13 1.4(4) . . . . ? C25 N1 C5 C4 167.81(17) . . . . ? C25 N1 C5 C18 -60.4(2) . . . . ? C25 N1 C6 C7 -69.8(2) . . . . ? C25 C26 C27 F28 178.7(2) . . . . ? C30 C15 C16 C17 -0.9(4) . . . . ?