#------------------------------------------------------------------------------ #$Date: 2018-01-04 00:26:55 +0200 (Thu, 04 Jan 2018) $ #$Revision: 204693 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514339.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_4514339 loop_ _publ_author_name 'Korvorapun, Korkit' 'Kaplaneris, Nikolaos' 'Rogge, Torben' 'Warratz, Svenja' 'St\"uckl, A. Claudia' 'Ackermann, Lutz' _publ_section_title ; Sequential meta-/ortho-C--H Functionalizations by One-Pot Ruthenium(II/III) Catalysis ; _journal_name_full 'ACS Catalysis' _journal_page_first 886 _journal_paper_doi 10.1021/acscatal.7b03648 _journal_year 2018 _chemical_formula_moiety 'C17 H21 N3 O' _chemical_formula_sum 'C17 H21 N3 O' _chemical_formula_weight 283.37 _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-07-31 _audit_creation_method ; Olex2 1.2 (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370) ; _cell_angle_alpha 90 _cell_angle_beta 108.079(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.0808(7) _cell_length_b 9.7488(6) _cell_length_c 15.9224(12) _cell_measurement_reflns_used 5666 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.82 _cell_measurement_theta_min 2.85 _cell_volume 1487.53(18) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.01 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.996 _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 0.0270 _diffrn_reflns_av_unetI/netI 0.0240 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 18332 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.522 _diffrn_reflns_theta_min 2.485 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_T_max 0.9983 _exptl_absorpt_correction_T_min 0.9403 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1539 before and 0.0862 after correction. The Ratio of minimum to maximum transmission is 0.5426. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.265 _exptl_crystal_description plate _exptl_crystal_F_000 608 _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.516 _exptl_crystal_size_min 0.182 _refine_diff_density_max 0.437 _refine_diff_density_min -0.292 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 4530 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0395 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.4955P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1026 _refine_ls_wR_factor_ref 0.1064 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4121 _reflns_number_total 4530 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs7b03648_si_004.cif _cod_data_source_block mo_0087_cg_0m _cod_database_code 4514339 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.985 _shelx_estimated_absorpt_t_min 0.958 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C11(H11) 2.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C16(H16A,H16B) 2.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10) 2.d Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C) ; _shelx_res_file ; TITL mo_0087_cg_0m_a.res in P2(1)/n mo_0087_cg_0m.res created by SHELXL-2016/6 at 17:55:33 on 31-Jul-2017 REM Old TITL mo_0087_CG_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.186, Rweak 0.025, Alpha 0.050, Orientation as input REM Formula found by SHELXT: C17 N3 O CELL 0.71073 10.0808 9.7488 15.9224 90 108.079 90 ZERR 4 0.0007 0.0006 0.0012 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 68 84 12 4 L.S. 4 PLAN 20 SIZE 0.182 0.516 0.54 TEMP -173.14 BOND $H list 4 fmap 2 acta OMIT 0 2 3 REM REM REM WGHT 0.053400 0.495500 FVAR 0.91419 O1 4 0.137371 0.750268 0.432572 11.00000 0.02062 0.01480 = 0.01677 -0.00287 0.00558 0.00087 N1 3 0.718245 0.809517 0.338473 11.00000 0.01399 0.01969 = 0.01771 -0.00396 0.00654 -0.00278 N2 3 0.563170 0.909659 0.408362 11.00000 0.01429 0.01445 = 0.01403 -0.00219 0.00328 0.00024 N3 3 0.217913 0.534617 0.465730 11.00000 0.01470 0.01412 = 0.01219 -0.00053 0.00443 -0.00059 C1 1 0.594406 0.820717 0.352883 11.00000 0.01272 0.01226 = 0.01064 0.00076 0.00288 -0.00015 C2 1 0.817443 0.897826 0.382284 11.00000 0.01454 0.02317 = 0.01928 -0.00366 0.00639 -0.00438 AFIX 43 H2 2 0.906745 0.892557 0.374127 11.00000 -1.20000 AFIX 0 C3 1 0.795023 0.996499 0.438995 11.00000 0.01602 0.01834 = 0.01603 -0.00217 0.00295 -0.00388 AFIX 43 H3 2 0.865329 1.060410 0.468239 11.00000 -1.20000 AFIX 0 C4 1 0.664357 0.996926 0.450766 11.00000 0.01646 0.01579 = 0.01523 -0.00299 0.00330 -0.00073 AFIX 43 H4 2 0.645956 1.061564 0.490405 11.00000 -1.20000 AFIX 0 C5 1 0.482152 0.726430 0.302818 11.00000 0.01187 0.01156 = 0.01121 0.00002 0.00266 0.00025 C6 1 0.361848 0.710863 0.327950 11.00000 0.01303 0.01189 = 0.01116 -0.00071 0.00389 0.00026 AFIX 43 H6 2 0.353256 0.760411 0.377377 11.00000 -1.20000 AFIX 0 C7 1 0.254204 0.623704 0.281582 11.00000 0.01251 0.01099 = 0.01125 0.00036 0.00303 0.00005 C8 1 0.266917 0.554179 0.207900 11.00000 0.01466 0.01379 = 0.01338 -0.00263 0.00289 -0.00070 AFIX 43 H8 2 0.193363 0.496492 0.174672 11.00000 -1.20000 AFIX 0 C9 1 0.386658 0.568737 0.182712 11.00000 0.01650 0.01733 = 0.01305 -0.00366 0.00476 0.00112 AFIX 43 H9 2 0.394402 0.520374 0.132646 11.00000 -1.20000 AFIX 0 C10 1 0.494981 0.653398 0.230161 11.00000 0.01421 0.01586 = 0.01346 -0.00109 0.00511 0.00128 AFIX 43 H10 2 0.577176 0.661578 0.213333 11.00000 -1.20000 AFIX 0 C11 1 0.122857 0.605292 0.308519 11.00000 0.01308 0.01383 = 0.01179 -0.00142 0.00389 -0.00199 AFIX 13 H11 2 0.091193 0.507901 0.297250 11.00000 -1.20000 AFIX 0 C12 1 0.005572 0.699135 0.254227 11.00000 0.01332 0.02267 = 0.01488 0.00034 0.00287 0.00075 AFIX 137 H12A 2 -0.078612 0.683431 0.271282 11.00000 -1.50000 H12B 2 -0.014212 0.678870 0.191243 11.00000 -1.50000 H12C 2 0.034526 0.795125 0.265433 11.00000 -1.50000 AFIX 0 C13 1 0.157188 0.634369 0.407414 11.00000 0.01120 0.01426 = 0.01296 -0.00072 0.00446 -0.00209 C14 1 0.234443 0.390630 0.444030 11.00000 0.01869 0.01302 = 0.01809 0.00023 0.00483 -0.00113 AFIX 23 H14A 2 0.164285 0.368714 0.386624 11.00000 -1.20000 H14B 2 0.215346 0.331472 0.489491 11.00000 -1.20000 AFIX 0 C15 1 0.378852 0.357020 0.438576 11.00000 0.02229 0.01677 = 0.02118 0.00154 0.00797 0.00398 AFIX 137 H15A 2 0.395932 0.410050 0.390665 11.00000 -1.50000 H15B 2 0.384403 0.258835 0.426894 11.00000 -1.50000 H15C 2 0.449285 0.380516 0.494655 11.00000 -1.50000 AFIX 0 C16 1 0.266267 0.569936 0.560191 11.00000 0.01607 0.02236 = 0.01211 -0.00091 0.00378 -0.00096 AFIX 23 H16A 2 0.301878 0.665262 0.567077 11.00000 -1.20000 H16B 2 0.344490 0.508632 0.591073 11.00000 -1.20000 AFIX 0 C17 1 0.151669 0.557245 0.603201 11.00000 0.02495 0.04064 = 0.01760 -0.00211 0.01172 -0.00328 AFIX 137 H17A 2 0.074813 0.619312 0.573804 11.00000 -1.50000 H17B 2 0.189013 0.581648 0.665854 11.00000 -1.50000 H17C 2 0.117287 0.462593 0.597679 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_0087_cg_0m_a.res in P2(1)/n REM R1 = 0.0395 for 4121 Fo > 4sig(Fo) and 0.0432 for all 4530 data REM 193 parameters refined using 0 restraints END WGHT 0.0534 0.4955 REM Highest difference peak 0.437, deepest hole -0.292, 1-sigma level 0.058 Q1 1 0.1397 0.6219 0.3581 11.00000 0.05 0.44 Q2 1 0.4182 0.7222 0.3154 11.00000 0.05 0.39 Q3 1 0.3140 0.6589 0.3099 11.00000 0.05 0.36 Q4 1 0.4942 0.6844 0.2745 11.00000 0.05 0.34 Q5 1 0.5365 0.7724 0.3280 11.00000 0.05 0.34 Q6 1 0.7990 0.9561 0.4040 11.00000 0.05 0.34 Q7 1 0.2570 0.6008 0.2424 11.00000 0.05 0.34 Q8 1 0.1829 0.5820 0.4396 11.00000 0.05 0.33 Q9 1 0.0662 0.6534 0.2860 11.00000 0.05 0.33 Q10 1 0.7626 0.8607 0.3608 11.00000 0.05 0.31 Q11 1 0.1931 0.6158 0.2967 11.00000 0.05 0.29 Q12 1 0.6590 0.8248 0.3491 11.00000 0.05 0.28 Q13 1 0.3328 0.5592 0.2030 11.00000 0.05 0.27 Q14 1 0.5801 0.8665 0.3835 11.00000 0.05 0.27 Q15 1 0.4472 0.6099 0.2135 11.00000 0.05 0.26 Q16 1 0.3077 0.3767 0.4391 11.00000 0.05 0.26 Q17 1 0.2377 0.5511 0.5079 11.00000 0.05 0.25 Q18 1 0.7371 0.9867 0.4539 11.00000 0.05 0.24 Q19 1 0.2108 0.5653 0.5845 11.00000 0.05 0.23 Q20 1 0.2230 0.4698 0.4540 11.00000 0.05 0.20 ; _shelx_res_checksum 197 _shelx_hkl_file ; -3 0 0 0.44118 0.19167 3 3 0 0 0.40815 0.16749 3 3 0 0 0.09404 0.13228 4 -3 0 0 0.02617 0.20108 4 4 0 0 25.4766 1.30161 4 4 0 0 23.4453 1.02303 3 -4 0 0 22.9954 1.40179 4 -4 0 0 24.4975 1.18559 3 -5 0 0 5.55886 0.92942 4 5 0 0 4.52362 0.47334 3 -6 0 0 45.8177 2.04796 3 -6 0 0 45.6418 2.50421 4 6 0 0 44.2964 1.71673 3 6 0 0 42.3872 2.10069 4 -7 0 0 9.75058 1.01052 3 7 0 0 8.75440 0.76093 3 -7 0 0 8.19206 1.30156 4 -8 0 0 1532.95 37.9990 3 -8 0 0 1559.54 39.4149 4 -9 0 0 1.01492 0.81564 4 -10 0 0 1.71004 1.08727 4 -11 0 0 -0.7518 0.80372 4 -12 0 0 19.1985 2.94351 4 -13 0 0 -1.2736 0.99025 4 -1 -1 0 487.788 11.7613 4 -1 -1 0 504.880 11.5546 3 1 -1 0 478.026 11.9019 3 -1 -1 0 499.768 11.5256 2 1 -1 0 496.120 11.6857 4 -1 1 0 460.195 11.6612 4 -1 1 0 469.651 11.9037 5 -1 1 0 489.952 11.9557 3 1 1 0 478.559 11.5608 2 1 1 0 482.923 11.7328 4 -2 -1 0 2813.20 101.211 1 2 -1 0 2839.17 102.846 1 -2 1 0 2864.10 101.417 1 2 1 0 2731.09 101.609 1 -3 -1 0 352.928 9.37264 4 3 -1 0 356.065 9.15895 4 3 -1 0 362.844 9.23678 3 -3 1 0 352.268 9.29969 4 3 1 0 355.451 9.22991 4 -3 1 0 364.401 9.46423 3 -4 -1 0 74.6983 2.14606 3 4 -1 0 72.8181 2.59657 4 4 -1 0 73.0010 2.56841 3 -4 -1 0 70.7883 2.82407 4 -4 1 0 76.8504 2.80266 3 4 1 0 72.4032 2.64271 4 -4 1 0 74.9021 2.80734 4 -5 -1 0 10.9614 1.13085 4 5 -1 0 11.3730 0.92688 4 5 -1 0 10.6116 0.84608 3 -5 -1 0 11.0957 0.69208 3 -5 1 0 11.4783 1.05594 3 -5 1 0 9.80064 1.04411 4 5 1 0 9.02968 0.88587 4 -6 -1 0 340.764 9.83117 4 -6 -1 0 327.775 8.49964 3 6 -1 0 310.038 9.05781 4 6 -1 0 331.306 8.88120 3 -6 1 0 333.058 9.39584 3 6 1 0 324.489 9.22916 4 -6 1 0 328.422 9.65710 4 -7 -1 0 4.20012 1.08935 4 7 -1 0 4.71217 0.81215 4 7 -1 0 3.54571 0.68248 3 7 1 0 3.95349 0.78390 2 -7 1 0 3.71435 0.87830 3 -7 1 0 2.67904 0.83957 4 8 -1 0 15.9335 1.22788 3 -8 -1 0 20.8661 2.96927 4 -8 1 0 15.4960 1.78845 4 -8 1 0 17.2486 1.57436 3 8 1 0 14.3497 1.31898 2 -9 -1 0 278.830 9.58763 4 9 -1 0 260.269 7.67031 3 -9 1 0 268.443 9.33546 4 -9 1 0 268.478 8.53722 3 -10 -1 0 5.09608 1.60871 4 -10 1 0 4.82241 1.37466 4 -11 -1 0 20.2922 2.96596 4 -11 1 0 21.1212 2.84991 4 -12 -1 0 29.3011 3.15393 4 -12 1 0 31.2979 3.14579 4 -13 -1 0 95.6934 6.09724 4 0 -2 0 393.617 9.83387 3 0 -2 0 405.966 9.81866 5 0 2 0 362.108 9.69866 5 0 2 0 393.665 9.90241 3 2 -2 0 5957.19 179.087 1 -2 -2 0 6493.27 179.459 1 2 2 0 5106.99 173.435 1 -3 -2 0 0.81269 0.31095 4 3 -2 0 0.04107 0.23349 3 3 -2 0 0.07244 0.19587 4 -3 2 0 -0.0200 0.20104 3 -3 2 0 0.10335 0.21577 4 3 2 0 0.18549 0.11657 2 3 2 0 0.46153 0.19012 4 4 -2 0 41.7702 1.93200 3 -4 -2 0 42.2175 2.03529 4 4 -2 0 39.9177 1.72722 4 4 2 0 39.2432 1.80939 4 -4 2 0 41.7701 2.12189 3 4 2 0 39.8615 1.51194 2 -4 2 0 38.6155 1.85410 4 5 -2 0 64.5699 2.50731 4 5 -2 0 62.5761 2.63209 3 -5 -2 0 63.1154 2.88416 4 -5 2 0 65.3470 2.94097 3 5 2 0 66.3945 2.30264 2 -5 2 0 60.5684 2.71403 4 6 -2 0 394.952 10.7072 3 -6 -2 0 392.968 11.3433 4 6 -2 0 394.607 10.6196 4 6 2 0 390.084 10.8198 4 -6 2 0 375.999 11.0525 4 -6 2 0 394.196 11.2878 3 6 2 0 394.274 10.3283 2 7 -2 0 2.92321 0.69964 3 7 -2 0 3.16617 0.80935 4 -7 -2 0 2.60222 0.85576 4 -7 2 0 3.00509 0.91045 4 -7 2 0 3.17387 0.91150 3 7 2 0 2.35477 0.56843 2 8 -2 0 368.502 10.5101 4 8 -2 0 366.333 10.3278 3 -8 -2 0 374.380 11.6968 4 -8 2 0 368.600 11.3383 4 -8 2 0 379.775 11.2642 3 8 2 0 349.381 11.1515 2 9 -2 0 35.4757 2.05020 3 -9 -2 0 32.6998 2.87479 4 -9 2 0 35.6228 2.77664 4 9 2 0 34.9503 2.08694 2 -9 2 0 38.2673 2.66083 3 -10 -2 0 28.4776 2.76598 4 -10 2 0 29.4044 2.66547 4 -10 2 0 26.5780 2.33187 3 -11 -2 0 15.2939 2.55874 4 -11 2 0 17.3296 2.44214 4 -12 2 0 2.14088 1.27645 4 -13 -2 0 13.6738 2.69414 4 -13 2 0 18.1355 2.87370 4 0 -3 0 0.10944 0.19056 5 0 -3 0 1.18470 0.31130 3 0 3 0 0.37740 0.25475 3 1 -3 0 30.9609 1.55840 5 -1 -3 0 30.3234 1.44046 2 -1 -3 0 31.8251 1.27988 4 -1 -3 0 33.0129 1.47255 5 1 -3 0 32.4359 1.59290 3 1 3 0 29.5015 1.43906 3 1 3 0 31.2514 1.41456 5 -1 3 0 30.7206 1.52260 5 -1 3 0 31.1089 1.66791 3 -2 -3 0 66.8276 2.46192 5 -2 -3 0 67.1913 2.03694 2 -2 -3 0 69.6894 2.40474 4 -2 -3 0 70.3783 2.17566 3 2 -3 0 69.2673 2.21805 4 2 -3 0 65.8820 2.64380 5 2 3 0 64.5918 2.22078 2 -2 3 0 63.6335 2.63245 5 2 3 0 65.9211 2.27912 4 2 3 0 66.2814 2.26661 3 -2 3 0 67.0045 2.80914 3 -3 -3 0 10.2909 0.89485 4 3 -3 0 10.6421 0.97492 3 -3 -3 0 10.6886 0.54242 3 -3 -3 0 11.1568 0.56925 2 3 -3 0 11.0191 0.88089 4 -3 3 0 9.75053 1.05398 5 3 3 0 10.7788 0.69773 2 3 3 0 10.3925 0.81885 4 4 -3 0 583.666 15.5128 3 -4 -3 0 609.424 15.5049 4 4 -3 0 581.686 14.9044 4 -4 3 0 575.375 15.0373 4 -4 3 0 596.186 15.9019 5 4 3 0 580.740 15.1243 4 4 3 0 597.858 14.6146 2 -4 3 0 603.974 15.9551 3 5 -3 0 2.33749 0.53236 4 5 -3 0 1.84537 0.48076 3 -5 -3 0 3.12543 0.77402 4 5 3 0 1.40004 0.40459 4 -5 3 0 3.56101 0.73845 4 -5 3 0 3.09918 0.79336 3 5 3 0 3.41466 0.51443 2 6 -3 0 55.2426 2.40288 4 6 -3 0 55.2151 2.66853 3 -6 -3 0 56.8689 3.00343 4 -6 3 0 57.4799 2.76456 4 -6 3 0 52.2200 3.01075 3 6 3 0 55.1286 2.15270 2 -7 -3 0 465.721 13.6573 4 7 -3 0 425.196 12.2089 3 7 -3 0 434.074 11.8721 4 -7 3 0 450.856 13.1232 3 -7 3 0 411.652 12.4206 4 7 3 0 448.073 11.5761 2 8 -3 0 345.985 10.3746 4 -8 -3 0 383.393 11.9361 4 -8 3 0 383.976 11.3958 4 8 3 0 377.044 10.2229 2 -8 3 0 372.555 11.7154 3 -9 -3 0 91.9076 4.92619 4 -9 3 0 91.3448 4.66532 3 9 3 0 92.3633 3.61959 2 -9 3 0 95.0317 4.56044 4 -10 -3 0 55.8472 3.97713 4 -10 3 0 52.5793 3.61108 3 -10 3 0 64.8436 3.81421 4 -11 -3 0 1.21676 0.99329 4 -11 3 0 -0.2730 0.66874 3 -11 3 0 0.04144 0.75012 4 -12 -3 0 1.67463 1.29713 4 -12 3 0 0.56799 0.82232 4 -13 -3 0 -0.0520 1.04898 4 -13 3 0 2.72960 1.34222 4 0 -4 0 199.596 5.98419 5 0 -4 0 199.366 5.95882 3 0 4 0 199.967 5.81962 5 0 4 0 199.612 6.17562 3 -1 -4 0 1301.06 31.8716 2 -1 -4 0 1295.86 31.2873 4 1 -4 0 1326.25 32.0399 5 -1 -4 0 1265.91 31.7395 5 -1 -4 0 1331.68 31.6482 3 -1 4 0 1278.15 32.2387 3 1 4 0 1289.75 31.8552 3 -1 4 0 1284.66 31.8034 5 1 4 0 1299.00 31.6285 5 2 -4 0 12.1298 1.07811 3 -2 -4 0 9.41939 0.83858 4 2 -4 0 10.1612 1.01030 5 -2 -4 0 9.75951 0.91354 5 -2 -4 0 11.3291 0.82155 3 -2 -4 0 10.0318 0.76274 2 2 4 0 10.0804 0.92442 3 -2 4 0 12.0659 1.12746 5 -2 4 0 11.7553 1.20683 3 -3 -4 0 35.3419 1.40146 3 3 -4 0 32.8336 1.54044 4 -3 -4 0 34.9514 1.81317 4 -3 -4 0 37.3766 1.89479 5 3 -4 0 34.0089 1.97969 3 -3 -4 0 33.9428 1.21465 2 3 4 0 34.4910 1.52002 2 -3 4 0 31.9026 2.00121 5 -3 4 0 36.1444 2.25226 3 4 -4 0 27.2546 1.41791 4 -4 -4 0 28.1929 1.76876 4 4 4 0 28.1166 1.35179 2 -4 4 0 26.4646 1.92925 5 -4 4 0 28.0659 2.07112 3 4 4 0 28.0194 1.56803 4 5 -4 0 21.4270 1.63030 3 5 -4 0 19.2278 1.22809 4 5 4 0 17.9145 1.37677 4 -5 4 0 19.2184 1.77532 5 -5 4 0 19.1079 1.84923 3 -6 -4 0 465.160 13.0908 4 6 -4 0 449.263 13.4709 3 6 -4 0 448.507 11.9346 4 -6 4 0 441.073 12.2695 4 6 4 0 451.414 11.7029 2 -6 4 0 453.366 13.4776 5 -6 4 0 434.918 13.4008 3 7 -4 0 46.4414 2.26421 4 -7 -4 0 51.5736 3.15304 4 -7 4 0 49.4879 3.31658 5 -7 4 0 48.3484 2.67193 4 7 4 0 46.5712 2.12201 2 -7 4 0 44.2490 3.09430 3 -8 -4 0 20.8819 2.21783 4 8 -4 0 21.9306 1.53557 4 -8 4 0 21.8758 1.87976 4 -8 4 0 21.1686 2.24930 3 8 4 0 20.4645 1.44962 2 -9 -4 0 -0.0975 0.64394 4 -9 4 0 -0.3446 0.46956 4 -9 4 0 0.51082 0.79522 3 9 4 0 0.04842 0.47397 2 -10 -4 0 22.8493 3.06370 4 -10 4 0 27.7652 2.74606 3 -10 4 0 21.9850 2.22874 4 10 4 0 20.9330 1.67568 2 -11 -4 0 34.4109 3.85340 4 -11 4 0 33.8715 3.08154 3 -11 4 0 36.2759 2.95950 4 -12 -4 0 71.9412 5.16426 4 -12 4 0 73.3405 4.45978 4 -13 -4 0 33.7772 3.89158 4 -13 4 0 29.9865 3.01792 4 -13 4 0 32.2991 3.89422 5 0 -5 0 0.26888 0.20903 4 0 -5 0 0.33688 0.27129 3 0 -5 0 0.00409 0.25146 5 0 5 0 0.42330 0.42461 3 0 5 0 0.17236 0.32876 5 -1 -5 0 7.00577 1.04599 2 -1 -5 0 7.50963 0.88914 5 -1 -5 0 10.0509 0.92413 3 -1 -5 0 8.89957 0.78267 4 1 -5 0 8.40903 1.20168 5 -1 5 0 5.41336 0.81116 5 1 5 0 8.54930 0.92230 5 -1 5 0 6.19349 1.09481 3 1 5 0 7.52489 1.09922 3 -2 -5 0 91.7561 3.18703 3 2 -5 0 83.4327 3.64117 3 -2 -5 0 89.0717 3.20273 4 -2 -5 0 86.3512 3.44522 5 -2 -5 0 84.0440 3.16071 2 2 -5 0 91.0905 3.71426 5 2 5 0 90.9569 3.46813 3 -2 5 0 92.6128 3.63456 5 -2 5 0 87.9430 3.97035 3 -3 -5 0 41.7835 1.55710 2 3 -5 0 41.6832 1.82521 4 -3 -5 0 40.2782 2.08940 4 -3 -5 0 40.4074 2.19077 5 -3 -5 0 41.9831 1.77559 3 3 5 0 40.9484 1.98726 3 -3 5 0 41.5797 2.67670 3 -3 5 0 39.9152 2.36604 5 -4 -5 0 68.9844 3.12091 5 -4 -5 0 66.8096 2.42610 3 -4 -5 0 66.7672 2.06116 2 -4 -5 0 72.0956 3.12643 4 4 -5 0 64.5866 3.17718 3 4 -5 0 68.5026 2.58585 4 -4 5 0 62.6145 3.28863 5 -4 5 0 69.3629 3.68374 3 5 -5 0 137.200 4.39106 4 -5 -5 0 137.023 5.16301 4 5 5 0 131.592 4.17635 2 -5 5 0 143.038 5.63478 5 -5 5 0 137.711 5.82457 3 -6 -5 0 37.0892 2.52985 4 6 -5 0 32.4024 1.74635 4 -6 5 0 32.5744 2.62982 5 -6 5 0 31.2579 2.68830 3 -7 -5 0 57.3426 3.48835 4 7 -5 0 59.9172 2.56166 4 -7 5 0 52.3746 3.62680 3 7 5 0 58.5111 2.45379 2 -7 5 0 63.5023 4.60286 5 -8 -5 0 57.1442 3.70104 4 8 -5 0 63.3312 2.75869 4 -8 5 0 58.4799 3.96359 3 8 5 0 55.8175 2.55326 2 -8 5 0 60.3874 4.01262 5 9 -5 0 63.6975 3.15135 4 -9 -5 0 64.7442 4.21458 4 -9 5 0 62.6968 4.37060 5 -9 5 0 58.7073 4.20055 3 9 5 0 64.1757 2.84539 2 -10 -5 0 44.3810 3.64921 4 10 5 0 42.2110 2.40657 2 -10 5 0 47.5758 3.94579 5 -10 5 0 42.3864 3.56030 3 -11 -5 0 160.596 7.82721 4 -11 5 0 152.066 7.85587 5 -11 5 0 144.713 7.17531 3 -12 -5 0 39.1795 3.82717 4 -12 5 0 35.2211 4.01722 5 -12 5 0 33.7230 3.43942 3 0 -6 0 194.812 6.43803 3 0 -6 0 200.481 6.65830 5 0 -6 0 212.500 5.75036 4 0 6 0 193.770 6.85543 3 0 6 0 198.676 6.31727 5 1 -6 0 998.464 26.3357 3 1 -6 0 1044.73 26.6117 5 -1 -6 0 1047.65 26.6002 2 -1 -6 0 1026.03 25.4581 4 -1 -6 0 1003.24 25.9641 3 1 6 0 1061.23 26.0516 5 -1 6 0 1051.06 26.1769 5 1 6 0 1036.79 26.5772 3 -1 6 0 1019.37 26.9754 3 2 -6 0 1.86723 0.51569 3 -2 -6 0 1.99804 0.52781 4 -2 -6 0 3.34952 0.68930 3 2 -6 0 2.16830 0.69274 5 -2 -6 0 4.25571 0.80490 2 -2 -6 0 4.18358 0.84536 5 2 6 0 3.00237 0.83027 3 -2 6 0 1.91987 0.70276 3 -2 6 0 4.06484 0.91669 5 3 -6 0 158.476 4.87933 4 -3 -6 0 152.439 4.84077 3 3 -6 0 155.340 5.91388 5 -3 -6 0 157.205 5.23757 2 -3 -6 0 158.763 5.30198 4 -3 -6 0 146.097 5.46147 5 3 6 0 162.077 5.32281 3 -3 6 0 158.753 5.74228 5 -4 -6 0 124.518 3.83581 3 -4 -6 0 123.931 4.70355 4 -4 -6 0 126.228 3.46356 2 4 -6 0 119.530 4.06671 4 -4 6 0 124.442 5.11099 5 -5 -6 0 106.119 3.34414 3 -5 -6 0 101.285 4.38175 4 5 -6 0 98.3910 3.51329 4 -5 6 0 97.8463 5.04966 3 -5 6 0 97.1736 4.65981 5 6 -6 0 116.790 4.00637 4 -6 -6 0 117.005 5.11026 4 -6 6 0 119.812 5.46396 5 -6 6 0 118.406 5.82129 3 -7 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39.5642 2.13751 4 2 -7 0 39.3393 2.65965 5 -2 7 0 40.2947 2.46567 5 -2 7 0 38.9065 2.91856 3 2 7 0 42.1721 2.61298 3 -3 -7 0 272.658 7.97663 3 3 -7 0 269.494 9.07922 5 -3 -7 0 281.957 7.75067 2 -3 -7 0 278.696 8.41169 4 -3 7 0 280.638 10.9261 3 -3 7 0 271.298 8.82558 5 3 7 0 268.032 8.51246 3 -4 -7 0 142.401 6.27726 4 -4 -7 0 127.375 4.20875 3 4 -7 0 126.343 4.33414 4 -4 -7 0 130.608 3.70911 2 -4 7 0 128.574 6.06682 3 -4 7 0 129.836 5.40958 5 -5 -7 0 17.9090 1.05263 3 -5 -7 0 17.8115 1.86557 4 5 -7 0 15.4594 1.22509 4 -5 7 0 18.1834 2.06450 5 -6 -7 0 395.702 12.1364 4 6 -7 0 374.707 10.3694 4 -6 7 0 379.420 13.1932 3 -6 7 0 386.846 12.4821 5 7 -7 0 50.2771 2.25490 4 -7 -7 0 49.6804 3.45542 4 -7 7 0 48.4730 3.92167 3 -7 7 0 51.4305 3.70519 5 -8 -7 0 147.475 6.70781 4 8 -7 0 143.697 4.70373 4 -8 7 0 147.884 7.34346 3 -8 7 0 142.838 6.84009 5 9 -7 0 32.8333 1.78481 4 -9 -7 0 32.5834 3.19080 4 -9 7 0 36.5194 3.63580 3 -9 7 0 29.6464 3.18436 5 -10 -7 0 0.60093 1.15425 4 -10 7 0 0.75435 1.20985 5 -10 7 0 -0.3561 1.03925 3 -11 -7 0 34.8970 3.67471 4 -11 7 0 34.2258 4.49946 3 -11 7 0 22.9638 3.39971 5 0 -8 0 57.9656 3.76254 2 0 -8 0 75.2100 2.83494 4 0 8 0 62.5963 3.18277 5 0 8 0 62.5886 3.76881 3 -1 -8 0 8.75324 1.56112 2 -1 -8 0 13.1805 1.22460 4 1 -8 0 12.9551 1.05568 4 -1 8 0 10.0489 1.39113 5 -1 8 0 9.59739 1.94579 3 1 8 0 9.25564 1.59178 3 1 8 0 10.7746 1.51533 5 -2 -8 0 58.0082 3.15461 2 -2 -8 0 60.8157 2.92998 4 -2 -8 0 61.6881 2.99438 3 -2 8 0 63.7763 3.32307 5 -2 8 0 63.1970 4.02020 3 2 8 0 68.7504 3.67327 3 -3 -8 0 446.870 12.0477 2 -3 -8 0 431.092 12.2451 3 -3 8 0 461.691 14.5907 3 -3 8 0 445.283 13.2155 5 -4 -8 0 122.119 3.64903 2 4 -8 0 114.003 4.12183 4 -4 -8 0 117.701 4.90677 4 -4 -8 0 110.916 4.07456 3 -4 8 0 116.838 6.06142 3 -4 8 0 134.475 7.91993 5 -5 -8 0 34.4793 2.62184 4 5 -8 0 32.4160 1.73761 4 -5 -8 0 31.6195 1.63017 3 -5 8 0 34.4232 3.24227 3 -5 8 0 32.2920 2.71600 5 6 -8 0 187.221 5.75315 4 -6 -8 0 191.111 7.42336 4 -6 8 0 195.217 7.74116 5 -6 8 0 188.060 8.51326 3 -7 -8 0 4.24768 1.24441 4 7 -8 0 5.99955 0.78243 4 -7 8 0 3.33886 1.48080 3 -7 8 0 6.68756 1.76655 5 -8 -8 0 4.81979 1.64569 4 8 -8 0 3.44024 0.60486 4 -8 8 0 4.10713 1.31115 5 -8 8 0 3.50147 1.65344 3 -9 -8 0 42.5208 3.70228 4 -9 8 0 44.6519 3.73833 5 -9 8 0 34.8679 4.89986 3 -10 -8 0 97.0228 5.91712 4 -10 8 0 98.1894 6.44582 3 -10 8 0 92.3711 5.88401 5 -11 -8 0 14.9854 2.68778 4 -11 8 0 16.9097 3.04016 3 -11 8 0 13.6238 2.55417 5 0 -9 0 0.47693 0.45929 4 0 -9 0 0.50371 0.58641 2 0 9 0 0.19415 0.53966 5 0 9 0 0.34714 0.83227 3 -1 -9 0 -0.0092 0.46931 4 1 -9 0 0.05065 0.75481 2 -1 -9 0 0.98840 0.80694 2 1 -9 0 0.49886 0.49051 4 -1 9 0 0.73828 0.63179 5 -1 9 0 0.49236 0.94893 3 1 9 0 0.71868 0.98529 3 -2 -9 0 194.240 7.35915 4 2 -9 0 197.054 5.87034 4 -2 -9 0 195.091 7.03823 2 -2 9 0 206.612 8.46906 3 -2 9 0 196.060 7.10294 5 2 9 0 200.980 7.66031 3 -3 -9 0 1.97563 0.86102 4 3 -9 0 1.19932 0.40301 4 -3 -9 0 1.69585 0.67652 2 -3 9 0 2.59028 1.15074 3 -3 9 0 2.21368 0.89936 5 -4 -9 0 207.348 5.73692 2 -4 -9 0 196.434 6.47519 3 4 -9 0 208.158 6.49374 4 -4 -9 0 211.521 7.46796 4 -4 9 0 210.489 7.77761 5 -4 9 0 202.774 8.89736 3 -5 -9 0 14.3953 2.09442 4 5 -9 0 13.1624 1.21378 4 -5 -9 0 12.8865 1.11161 3 -5 9 0 12.2162 2.50900 3 -5 9 0 15.6648 2.24457 5 -6 -9 0 220.060 8.21796 4 6 -9 0 193.091 6.01297 4 -6 9 0 206.355 9.40217 3 -6 9 0 208.894 8.23878 5 -7 -9 0 4.40211 1.26065 4 7 -9 0 6.27200 0.71759 4 -7 9 0 6.13267 1.57508 5 -7 9 0 2.54763 1.61966 3 -8 -9 0 28.9489 3.04470 4 -8 9 0 21.1667 3.31749 3 -8 9 0 21.9672 3.05217 5 -9 -9 0 22.5129 3.11068 4 -9 9 0 27.7847 4.10765 3 -9 9 0 21.3404 3.15125 5 -10 -9 0 29.4289 3.92166 4 -10 9 0 29.1736 3.24564 5 -10 9 0 34.8872 4.00216 3 0 -10 0 56.1501 2.81253 4 0 -10 0 63.0748 4.27335 2 0 10 0 59.4347 3.42106 5 0 10 0 57.0138 4.12277 3 1 -10 0 0.24692 0.52876 4 -1 -10 0 -0.1784 0.77505 2 1 -10 0 -1.6724 0.63725 2 -1 -10 0 0.65720 0.61022 4 -1 10 0 1.42938 0.78315 5 -1 10 0 -0.3899 0.88938 3 1 10 0 1.71543 0.98817 3 -2 -10 0 5.71575 1.20484 4 -2 -10 0 4.86004 1.15827 2 2 -10 0 6.41367 0.92744 4 2 -10 0 4.20461 1.60166 2 -2 10 0 5.02539 1.17526 5 -2 10 0 4.35843 1.45744 3 2 10 0 6.96128 1.70350 3 3 -10 0 32.9153 1.71619 4 -3 -10 0 29.7500 2.05554 2 -3 -10 0 34.9205 2.54293 4 -3 10 0 31.6114 3.43862 3 -3 10 0 33.1202 2.64831 5 -4 -10 0 11.8274 1.87917 4 4 -10 0 11.5123 1.31423 4 4 -10 0 12.1175 0.98529 4 -4 10 0 8.16245 2.04275 3 -4 10 0 11.1124 1.73126 5 -5 -10 0 31.7165 2.77850 4 -5 -10 0 28.2543 1.79425 3 5 -10 0 29.5637 1.44725 4 5 -10 0 30.1772 1.73544 4 -5 10 0 31.4874 3.63432 3 -5 10 0 33.2493 2.85037 5 -6 -10 0 0.15209 0.83039 4 -6 10 0 -0.8774 0.73249 5 -6 10 0 0.37976 1.54202 3 -7 -10 0 108.827 6.12441 4 -7 10 0 122.997 7.38681 3 -7 10 0 124.234 6.19624 5 -8 -10 0 117.702 6.40642 4 -8 10 0 109.687 7.23373 3 -8 10 0 124.084 6.43023 5 -9 -10 0 67.0681 4.99788 4 -9 10 0 60.9392 4.54861 5 -9 10 0 66.3845 5.53678 3 0 -11 0 -0.2914 0.56794 4 0 -11 0 1.98151 1.06638 2 0 11 0 0.25985 1.08771 3 0 11 0 0.86344 0.75919 5 1 -11 0 307.369 9.05754 4 -1 -11 0 304.778 10.9262 2 -1 -11 0 301.291 9.51932 4 1 -11 0 306.873 12.1501 2 -1 11 0 301.104 11.8026 3 1 11 0 312.633 11.5002 3 -1 11 0 306.369 10.1779 5 2 -11 0 17.3680 3.10432 2 -2 -11 0 18.0800 1.92741 2 2 -11 0 17.4215 1.41644 4 -2 -11 0 20.8185 2.01804 4 -2 11 0 15.8338 2.07482 5 -2 11 0 26.0493 3.74287 3 -3 -11 0 46.8474 3.08694 4 3 -11 0 39.7987 4.35027 2 3 -11 0 41.4578 2.52632 4 3 -11 0 47.2940 2.16072 4 -3 -11 0 43.5075 2.50956 2 -3 11 0 41.7930 4.13517 3 -3 11 0 39.9392 3.04974 5 -4 -11 0 4.48567 1.18829 4 4 -11 0 6.04556 0.97148 4 4 -11 0 6.02950 0.79960 4 -4 11 0 3.43089 1.52829 3 -4 11 0 6.64576 1.44549 5 5 -11 0 33.3846 1.57293 4 -5 -11 0 34.3988 3.00272 4 -5 11 0 39.2500 3.14158 5 -5 11 0 33.1650 3.84843 3 -6 -11 0 60.4768 4.18408 4 -6 11 0 56.0863 3.94192 5 -6 11 0 49.6966 4.75861 3 -7 -11 0 2.39177 1.21477 4 -7 11 0 5.86875 2.22923 3 -7 11 0 4.51138 1.40219 5 -8 -11 0 74.5304 5.10267 4 -8 11 0 75.2115 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2 -9 20.5043 1.96216 2 -3 -2 9 164.434 5.90697 2 -3 -2 9 162.547 5.62625 5 -3 2 9 158.707 5.25875 4 -3 2 9 162.068 5.38103 2 3 2 -9 168.169 5.35933 5 2 -2 -9 513.956 14.4278 2 2 -2 -9 520.437 13.0045 5 -2 -2 9 522.067 14.5024 5 -2 -2 9 540.714 15.0578 2 2 2 -9 534.555 14.2803 5 -2 2 9 547.647 14.0218 2 -2 2 9 517.997 14.1422 4 -1 -2 9 637.299 17.8841 2 -1 -2 9 647.504 17.2372 5 1 -2 -9 640.774 16.1761 5 1 -2 -9 620.062 17.1248 2 1 2 -9 662.063 17.1502 5 1 2 -9 604.251 18.2715 2 -1 2 9 617.796 16.8569 4 -1 2 9 655.658 16.4648 2 0 -2 9 167.222 6.58455 2 0 -2 9 157.881 5.98938 4 0 -2 -9 155.925 5.80771 2 0 -2 -9 168.406 5.90087 4 0 2 9 148.423 5.55321 4 0 2 9 167.273 5.20861 2 0 2 -9 183.252 6.14382 5 0 2 -9 145.813 6.56450 2 1 -2 9 126.685 5.26770 4 -1 -2 -9 124.813 5.10736 4 -1 -2 -9 119.763 4.91896 2 1 -2 9 124.841 5.69587 2 1 2 9 127.133 4.34130 2 1 2 9 120.990 4.80610 4 -1 2 -9 111.529 5.62732 2 -1 2 -9 126.529 5.18704 5 2 -2 9 9.00606 1.83054 2 -2 -2 -9 7.95702 1.34790 2 -2 -2 -9 9.05572 1.46917 4 2 2 9 9.43329 1.08026 2 -2 2 -9 7.67399 1.43014 5 -3 -2 -9 4.65724 1.47503 4 3 -2 9 4.88162 1.35627 2 3 2 9 5.68644 1.01814 2 -3 2 -9 2.69219 0.97971 5 -4 -2 -9 992.879 27.3308 4 4 -2 9 972.257 28.3796 2 4 2 9 989.733 25.8002 2 -4 2 -9 1030.48 27.5802 5 5 -2 9 -0.5191 0.68027 2 -5 -2 -9 1.33905 0.99098 4 -5 2 -9 1.56285 1.05463 5 5 2 9 0.35510 0.62555 2 -5 2 -9 0.26069 0.86918 4 6 -2 9 61.5188 4.74909 2 -6 -2 -9 63.6707 4.41773 4 6 2 9 62.8263 3.53740 2 6 2 9 61.7983 3.01731 3 -6 2 -9 60.7893 4.21382 4 -6 2 -9 59.8392 4.38712 5 -7 -2 -9 106.150 6.08668 4 7 -2 9 102.335 6.45853 2 -7 2 -9 97.3889 5.98394 5 -7 2 -9 100.919 5.77710 4 7 2 9 101.600 4.90713 2 7 2 9 98.1840 3.86008 3 8 -2 9 25.4711 3.74996 2 -8 -2 -9 31.3501 4.03962 4 -8 2 -9 31.3772 3.51554 5 -8 2 -9 25.4957 3.34621 4 8 2 9 31.0554 1.68734 3 8 2 9 24.1084 2.49796 2 9 -2 9 96.4055 6.66645 2 -9 -2 -9 104.713 6.52906 4 9 2 9 91.9548 4.97705 2 -9 2 -9 96.6103 6.23129 4 -9 2 -9 95.7113 6.43892 5 10 -2 9 1.42944 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2 -8 2 20 2.04733 1.19755 3 -7 -2 20 10.1290 2.12570 2 -7 2 20 11.4773 1.98938 2 -6 -2 20 46.6024 3.85518 2 -6 2 20 54.6704 3.92129 2 -5 -2 20 2.74494 1.36093 2 5 2 -20 4.79667 1.11766 5 -5 2 20 3.81090 1.74099 2 -4 -2 20 215.828 8.87254 2 4 2 -20 202.530 7.41443 5 -4 2 20 208.472 8.28028 2 -3 -2 20 132.260 6.61614 2 -3 2 20 125.367 5.94489 2 3 2 -20 121.118 5.52159 5 2 -2 -20 0.65687 0.62952 5 -2 -2 20 1.14085 1.05366 2 -2 2 20 0.06223 0.87388 2 2 2 -20 0.06180 0.85993 5 -1 -2 20 123.252 6.54659 2 1 -2 -20 107.707 5.06307 5 1 2 -20 109.259 5.67298 5 -1 2 20 109.594 5.37133 2 0 -2 20 17.1046 2.90353 2 0 -2 -20 18.2935 2.18433 5 0 2 -20 19.6274 2.97583 5 0 2 20 16.8858 2.20146 2 1 -2 20 106.820 6.29294 2 -1 -2 -20 94.4566 5.26145 5 -1 2 -20 89.3733 6.73545 5 1 2 20 104.498 5.12945 2 -2 -2 -20 225.380 9.26757 5 2 -2 20 211.984 9.77161 2 -2 2 -20 209.547 9.67649 5 2 2 20 225.740 8.33691 2 -9 -3 20 26.9098 3.17711 2 -9 3 20 29.1123 3.20687 3 -8 -3 20 18.9363 2.85577 2 -8 3 20 19.6318 2.88206 3 -7 -3 20 28.5475 3.09601 2 -7 3 20 25.6107 2.93313 3 -6 -3 20 4.01840 1.57279 2 -6 3 20 4.70674 1.49079 2 6 3 -20 2.53765 1.00675 5 -6 3 20 4.26924 1.39789 3 -5 -3 20 15.9061 2.42979 2 -5 3 20 15.4628 3.51060 2 5 3 -20 21.1933 2.11865 5 -4 -3 20 16.1288 2.59057 2 -4 3 20 16.1564 2.47124 2 4 3 -20 16.8382 2.18942 5 -3 -3 20 105.574 6.03389 2 -3 3 20 102.594 5.20484 2 3 3 -20 90.8994 4.93201 5 -2 -3 20 325.649 12.1483 2 2 3 -20 303.749 10.8823 5 -2 3 20 297.310 10.4508 2 -1 -3 20 -0.1492 1.14458 2 -1 3 20 -0.4505 0.76341 2 1 3 -20 -0.6327 1.02209 5 0 -3 -20 200.665 7.57448 5 0 -3 20 206.452 9.56007 2 0 3 -20 234.163 13.0924 5 0 3 20 201.348 7.73538 2 -1 -3 -20 184.811 7.70563 5 1 -3 20 196.411 9.41017 2 1 3 20 202.763 7.45423 2 -1 3 -20 180.960 8.70550 5 -9 -4 20 33.2293 3.49471 2 -9 4 20 40.2715 3.81398 3 -8 -4 20 74.9541 5.06106 2 -8 4 20 79.2165 5.09601 3 -7 -4 20 29.3549 3.18687 2 -7 4 20 30.5023 3.26733 3 -6 -4 20 264.328 10.4933 2 -6 4 20 268.739 10.2895 3 6 4 -20 254.627 9.06287 5 -5 -4 20 4.39463 1.65439 2 -5 4 20 0.64420 1.17067 3 5 4 -20 1.64472 1.05873 5 -4 -4 20 51.2938 4.27283 2 4 4 -20 56.0502 3.66108 5 -4 4 20 48.1832 3.87582 3 -4 4 20 51.3838 3.67812 2 -3 -4 20 27.1438 3.20371 2 3 4 -20 22.5550 2.85569 5 -3 4 20 22.4847 3.06351 3 -3 4 20 17.1789 2.38058 2 -2 -4 20 48.9069 4.33211 2 2 4 -20 44.0381 3.63549 5 -2 4 20 48.4216 3.34651 2 -1 -4 20 7.19627 1.77857 2 1 4 -20 8.00036 2.22224 5 -1 4 20 5.24136 1.41240 2 0 -4 20 0.04057 1.26214 2 0 4 20 2.66904 1.07874 2 0 4 -20 3.12125 1.37697 5 -1 -4 -20 20.2573 2.44629 5 1 -4 20 21.2148 3.67391 2 -1 4 -20 22.5212 3.26550 5 1 4 20 16.3211 1.99121 2 -8 -5 20 8.97682 2.20276 2 -8 5 20 7.60142 2.12699 3 -7 -5 20 15.6701 2.80883 2 -7 5 20 15.6057 2.69309 3 -6 -5 20 -0.2769 1.27272 2 -6 5 20 -0.2402 1.12674 3 6 5 -20 0.14827 0.89301 5 -5 -5 20 -0.1768 1.06352 2 5 5 -20 -0.4461 0.86621 5 -5 5 20 -1.8661 0.82884 3 -4 -5 20 440.311 15.4832 2 4 5 -20 429.074 15.5424 5 -4 5 20 430.351 14.5687 3 -3 -5 20 7.80348 1.97518 2 3 5 -20 8.23323 2.03240 5 -3 5 20 7.06775 1.82607 3 -2 -5 20 12.6204 2.61164 2 -2 5 20 14.5043 2.33422 3 2 5 -20 15.6447 2.48988 5 -1 -5 20 3.32456 1.77883 2 1 5 -20 5.59676 1.57612 5 -1 5 20 3.96684 1.45574 3 0 -5 20 12.2929 2.71064 2 0 -5 -20 10.3673 2.34278 5 0 5 -20 10.7655 2.27106 5 0 5 20 10.9589 2.01056 3 -6 -6 20 11.2705 2.53090 2 -6 6 20 8.95057 2.19884 3 6 6 -20 9.68246 1.89942 5 -5 -6 20 250.406 10.5017 2 -5 6 20 232.108 9.83591 3 5 6 -20 238.860 9.30462 5 -4 -6 20 306.362 12.4549 2 -4 6 20 318.740 11.8132 3 4 6 -20 313.559 11.3367 5 -3 -6 20 42.6446 4.34391 2 3 6 -20 34.8240 3.36926 5 -3 6 20 41.5244 3.55580 3 -2 -6 20 0.85096 1.28075 2 -2 6 20 2.09599 1.32407 3 2 6 -20 1.27831 1.20693 5 -9 0 21 33.8451 3.47946 2 -8 0 21 -0.3889 0.99045 2 -7 0 21 65.9462 4.56473 2 -6 0 21 -0.8404 0.89672 2 -5 0 21 11.4538 2.02499 2 4 0 -21 -0.3713 0.67087 5 -4 0 21 0.45222 0.99015 2 3 0 -21 87.2085 4.01800 5 -3 0 21 90.1936 5.17896 2 2 0 -21 0.39065 0.81780 5 -2 0 21 -0.2093 0.98376 2 1 0 -21 157.792 6.69213 5 -1 0 21 163.006 7.34628 2 0 0 21 6.85236 1.71927 2 0 0 -21 7.35833 1.73123 5 -1 0 -21 145.692 7.17788 5 1 0 21 153.807 7.15913 2 -9 -1 21 2.07365 1.34517 2 -9 1 21 -0.4724 1.12511 3 -8 -1 21 18.3730 2.74941 2 -8 1 21 19.8930 2.74295 2 -7 -1 21 325.921 11.9598 2 -7 1 21 318.156 11.7919 2 -6 -1 21 9.23429 1.93033 2 -6 1 21 8.23849 1.82476 2 -5 -1 21 24.5348 2.93260 2 -5 1 21 23.7575 2.71574 2 5 1 -21 19.0863 1.77169 5 4 -1 -21 9.44739 1.07590 5 -4 -1 21 8.66552 2.05960 2 -4 1 21 11.1651 2.05466 2 4 1 -21 9.59115 1.51233 5 -3 -1 21 10.7396 2.25328 2 3 -1 -21 12.1770 1.48438 5 3 1 -21 11.2319 1.85300 5 -3 1 21 11.2676 1.98671 2 -2 -1 21 14.7564 2.44116 2 2 -1 -21 15.8075 1.85036 5 2 1 -21 20.3569 2.14026 5 -2 1 21 18.7293 2.54615 2 1 -1 -21 15.6064 2.13704 5 -1 -1 21 14.2156 2.48303 2 -1 1 21 12.7607 2.09680 2 1 1 -21 18.5175 2.51390 5 0 -1 21 -1.2599 0.88295 2 0 1 -21 0.05819 1.08310 5 0 1 21 -1.3877 0.90062 2 -1 -1 -21 33.6421 3.35395 5 1 -1 21 42.0155 3.83427 2 1 1 21 42.9214 3.44732 2 -1 1 -21 44.7707 3.91760 5 -9 -2 21 26.6949 3.17667 2 -8 -2 21 21.5138 3.02756 2 -8 2 21 25.4807 2.98640 3 -7 -2 21 52.8454 4.17986 2 -7 2 21 59.8382 4.30275 2 -6 -2 21 28.3089 3.16913 2 -6 2 21 34.3598 3.31171 2 -5 -2 21 89.3958 5.39325 2 5 2 -21 81.5284 4.04430 5 -5 2 21 89.9133 5.12100 2 -4 -2 21 18.3531 2.96241 2 4 2 -21 16.3197 1.93851 5 -4 2 21 20.0879 2.51921 2 -3 -2 21 1.19950 1.17828 2 3 2 -21 -0.3051 0.79331 5 -3 2 21 0.49986 0.85359 2 2 -2 -21 135.306 5.14186 5 -2 -2 21 152.584 7.44675 2 2 2 -21 153.541 6.60141 5 -2 2 21 149.263 8.21962 2 -1 -2 21 52.5170 4.29333 2 1 -2 -21 47.2885 3.04946 5 1 2 -21 50.1298 3.79219 5 0 -2 -21 249.081 8.91732 5 0 -2 21 237.908 10.2634 2 -8 -3 21 71.0547 4.91809 2 -8 3 21 68.0406 4.74963 3 -7 -3 21 9.78167 2.26756 2 -7 3 21 11.9735 2.28460 3 -6 -3 21 46.6737 4.00137 2 -6 3 21 49.6728 3.88706 2 -6 3 21 54.3477 4.12418 3 -5 -3 21 444.845 14.7304 2 5 3 -21 388.372 12.5721 5 -5 3 21 416.938 13.8793 2 -4 -3 21 0.44421 1.29938 2 -4 3 21 -0.0233 0.82211 2 4 3 -21 2.19671 1.00771 5 -3 -3 21 91.7150 5.79511 2 -3 3 21 94.9521 5.87204 2 3 3 -21 91.5186 4.87956 5 -2 -3 21 0.58588 1.22862 2 -2 3 21 0.50459 1.02595 2 2 3 -21 0.65338 0.96381 5 1 -3 -21 52.7749 2.96369 5 -1 -3 21 61.1109 4.82449 2 1 3 -21 58.7035 5.63681 5 -1 3 21 56.0455 3.69262 2 0 -3 -21 7.81249 1.51102 5 0 -3 21 6.24634 1.81640 2 0 3 21 4.04026 1.39755 2 0 3 -21 4.07877 1.49473 5 -7 -4 21 124.967 6.72489 2 -7 4 21 116.215 6.49300 3 -6 -4 21 122.268 6.69861 2 -6 4 21 124.681 6.53030 3 6 4 -21 116.099 5.40305 5 -5 -4 21 2.77522 1.46136 2 -5 4 21 5.25372 1.78571 3 5 4 -21 4.47706 1.39099 5 -4 -4 21 3.07008 1.50160 2 -4 4 21 1.44910 1.22891 3 -4 4 21 3.24403 1.21671 2 4 4 -21 3.15680 1.15982 5 -3 -4 21 22.6328 3.47347 2 -3 4 21 20.7341 4.32760 2 3 4 -21 16.1836 2.80997 5 -3 4 21 14.1353 2.42762 3 -2 -4 21 3.75776 1.66376 2 -2 4 21 4.21548 1.25949 2 2 4 -21 2.10295 1.22917 5 -1 -4 21 0.82907 1.35800 2 1 4 -21 -1.6753 1.00000 5 -1 4 21 1.04504 0.99669 2 6 5 -21 0.57773 1.29818 5 -5 -5 21 -0.6718 0.93557 2 5 5 -21 2.66244 1.26660 5 -5 5 21 2.21827 1.33598 3 -4 -5 21 263.767 11.1748 2 -4 5 21 280.533 10.8196 3 4 5 -21 263.642 9.93993 5 -3 -5 21 85.0757 5.91246 2 -3 5 21 77.7788 5.06252 3 3 5 -21 92.6882 5.22255 5 -7 0 22 -1.3259 0.86016 2 -6 0 22 86.4965 5.36517 2 -5 0 22 0.52200 1.08005 2 -4 0 22 140.523 6.84761 2 -3 0 22 -0.1409 0.87663 2 3 0 -22 0.10278 0.82748 5 -2 0 22 -0.1068 0.90003 2 2 0 -22 -0.2427 0.84128 5 -1 0 22 -1.1777 0.99323 2 1 0 -22 0.43295 1.02762 5 -7 -1 22 16.2966 2.57893 2 -7 1 22 16.2452 2.60496 2 -6 -1 22 51.6892 4.19229 2 -6 1 22 50.6029 4.03616 2 -5 -1 22 37.0022 3.52856 2 5 1 -22 32.9123 2.29397 5 -5 1 22 46.6229 3.74560 2 -4 -1 22 -0.9762 0.96309 2 4 1 -22 1.30806 0.87179 5 -4 1 22 0.44428 1.02507 2 3 -1 -22 228.934 7.20539 5 -3 -1 22 231.490 9.49356 2 3 1 -22 222.580 8.02462 5 -3 1 22 227.874 9.13050 2 -2 -1 22 93.2415 5.56488 2 2 -1 -22 87.2673 4.03947 5 -2 1 22 86.1590 5.07872 2 2 1 -22 85.1447 4.56288 5 1 -1 -22 22.3368 2.20731 5 1 1 -22 18.1942 2.52750 5 -7 -2 22 12.2229 2.48861 2 -7 2 22 9.77758 2.07981 2 -6 -2 22 11.1657 2.33341 2 -6 2 22 10.2040 1.98527 2 -5 -2 22 139.545 7.09520 2 5 2 -22 135.254 5.49797 5 -5 2 22 131.779 6.60814 2 -4 -2 22 92.9177 5.65777 2 -4 2 22 91.5119 5.22999 2 4 2 -22 85.6440 4.37665 5 -3 -2 22 71.0040 4.93326 2 -3 2 22 68.8422 4.43099 2 3 2 -22 69.5883 4.03023 5 -2 -2 22 99.8269 5.96727 2 2 -2 -22 91.9288 4.11065 5 2 2 -22 97.5238 5.09607 5 -2 2 22 107.237 5.43621 2 -6 -3 22 27.0590 3.38492 2 -6 3 22 29.2145 3.16731 2 -6 3 22 34.3581 3.44512 3 -5 -3 22 105.902 6.25514 2 -5 3 22 110.953 5.91083 2 5 3 -22 101.834 4.89909 5 -4 -3 22 302.044 11.6603 2 -4 3 22 298.483 10.8393 2 4 3 -22 278.369 9.94198 5 -3 -3 22 95.9797 5.97124 2 -3 3 22 90.1495 5.04781 2 3 3 -22 90.5828 4.93627 5 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_max 0.9983 _exptl_absorpt_correction_T_min 0.9403 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71063 10.080 9.744 15.916 90.007 108.081 89.997 ) ; _shelx_hkl_checksum 31971 _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 O1 O 0.13737(7) 0.75027(6) 0.43257(4) 0.01745(14) Uani 1 1 d . N1 N 0.71824(8) 0.80952(8) 0.33847(5) 0.01676(15) Uani 1 1 d . N2 N 0.56317(7) 0.90966(7) 0.40836(5) 0.01451(14) Uani 1 1 d . N3 N 0.21791(7) 0.53462(7) 0.46573(5) 0.01361(14) Uani 1 1 d . C1 C 0.59441(8) 0.82072(8) 0.35288(5) 0.01204(15) Uani 1 1 d . C2 C 0.81744(9) 0.89783(10) 0.38228(6) 0.01874(17) Uani 1 1 d . H2 H 0.906745 0.892557 0.374127 0.022 Uiso 1 1 calc R C3 C 0.79502(9) 0.99650(9) 0.43899(6) 0.01726(17) Uani 1 1 d . H3 H 0.865329 1.060410 0.468239 0.021 Uiso 1 1 calc R C4 C 0.66436(9) 0.99693(9) 0.45077(6) 0.01619(16) Uani 1 1 d . H4 H 0.645956 1.061564 0.490405 0.019 Uiso 1 1 calc R C5 C 0.48215(8) 0.72643(8) 0.30282(5) 0.01176(14) Uani 1 1 d . C6 C 0.36185(8) 0.71086(8) 0.32795(5) 0.01200(15) Uani 1 1 d . H6 H 0.353256 0.760411 0.377377 0.014 Uiso 1 1 calc R C7 C 0.25420(8) 0.62370(8) 0.28158(5) 0.01173(15) Uani 1 1 d . C8 C 0.26692(9) 0.55418(8) 0.20790(5) 0.01428(16) Uani 1 1 d . H8 H 0.193363 0.496492 0.174672 0.017 Uiso 1 1 calc R C9 C 0.38666(9) 0.56874(9) 0.18271(5) 0.01559(16) Uani 1 1 d . H9 H 0.394402 0.520374 0.132646 0.019 Uiso 1 1 calc R C10 C 0.49498(9) 0.65340(9) 0.23016(5) 0.01433(16) Uani 1 1 d . H10 H 0.577176 0.661578 0.213333 0.017 Uiso 1 1 calc R C11 C 0.12286(8) 0.60529(8) 0.30852(5) 0.01289(15) Uani 1 1 d . H11 H 0.091193 0.507901 0.297250 0.015 Uiso 1 1 calc R C12 C 0.00557(9) 0.69914(10) 0.25423(6) 0.01730(17) Uani 1 1 d . H12A H -0.078612 0.683431 0.271282 0.026 Uiso 1 1 calc GR H12B H -0.014212 0.678870 0.191243 0.026 Uiso 1 1 calc GR H12C H 0.034526 0.795125 0.265433 0.026 Uiso 1 1 calc GR C13 C 0.15719(8) 0.63437(8) 0.40741(5) 0.01265(15) Uani 1 1 d . C14 C 0.23444(9) 0.39063(9) 0.44403(6) 0.01680(16) Uani 1 1 d . H14A H 0.164285 0.368714 0.386624 0.020 Uiso 1 1 calc R H14B H 0.215346 0.331472 0.489491 0.020 Uiso 1 1 calc R C15 C 0.37885(10) 0.35702(9) 0.43858(6) 0.01980(18) Uani 1 1 d . H15A H 0.395932 0.410050 0.390665 0.030 Uiso 1 1 calc GR H15B H 0.384403 0.258835 0.426894 0.030 Uiso 1 1 calc GR H15C H 0.449285 0.380516 0.494655 0.030 Uiso 1 1 calc GR C16 C 0.26627(9) 0.56994(10) 0.56019(5) 0.01698(17) Uani 1 1 d . H16A H 0.301878 0.665262 0.567077 0.020 Uiso 1 1 calc R H16B H 0.344490 0.508632 0.591073 0.020 Uiso 1 1 calc R C17 C 0.15167(11) 0.55725(12) 0.60320(7) 0.0266(2) Uani 1 1 d . H17A H 0.074813 0.619312 0.573804 0.040 Uiso 1 1 calc GR H17B H 0.189013 0.581648 0.665854 0.040 Uiso 1 1 calc GR H17C H 0.117287 0.462593 0.597679 0.040 Uiso 1 1 calc GR 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 O1 0.0206(3) 0.0148(3) 0.0168(3) -0.0029(2) 0.0056(2) 0.0009(2) N1 0.0140(3) 0.0197(3) 0.0177(3) -0.0040(3) 0.0065(3) -0.0028(3) N2 0.0143(3) 0.0145(3) 0.0140(3) -0.0022(2) 0.0033(2) 0.0002(2) N3 0.0147(3) 0.0141(3) 0.0122(3) -0.0005(2) 0.0044(2) -0.0006(2) C1 0.0127(3) 0.0123(3) 0.0106(3) 0.0008(3) 0.0029(3) -0.0001(3) C2 0.0145(4) 0.0232(4) 0.0193(4) -0.0037(3) 0.0064(3) -0.0044(3) C3 0.0160(4) 0.0183(4) 0.0160(4) -0.0022(3) 0.0030(3) -0.0039(3) C4 0.0165(4) 0.0158(4) 0.0152(4) -0.0030(3) 0.0033(3) -0.0007(3) C5 0.0119(3) 0.0116(3) 0.0112(3) 0.0000(3) 0.0027(3) 0.0003(3) C6 0.0130(3) 0.0119(3) 0.0112(3) -0.0007(3) 0.0039(3) 0.0003(3) C7 0.0125(3) 0.0110(3) 0.0113(3) 0.0004(3) 0.0030(3) 0.0000(3) C8 0.0147(4) 0.0138(3) 0.0134(3) -0.0026(3) 0.0029(3) -0.0007(3) C9 0.0165(4) 0.0173(4) 0.0131(3) -0.0037(3) 0.0048(3) 0.0011(3) C10 0.0142(3) 0.0159(4) 0.0135(3) -0.0011(3) 0.0051(3) 0.0013(3) C11 0.0131(3) 0.0138(3) 0.0118(3) -0.0014(3) 0.0039(3) -0.0020(3) C12 0.0133(3) 0.0227(4) 0.0149(4) 0.0003(3) 0.0029(3) 0.0007(3) C13 0.0112(3) 0.0143(3) 0.0130(3) -0.0007(3) 0.0045(3) -0.0021(3) C14 0.0187(4) 0.0130(3) 0.0181(4) 0.0002(3) 0.0048(3) -0.0011(3) C15 0.0223(4) 0.0168(4) 0.0212(4) 0.0015(3) 0.0080(3) 0.0040(3) C16 0.0161(4) 0.0224(4) 0.0121(3) -0.0009(3) 0.0038(3) -0.0010(3) C17 0.0249(5) 0.0406(6) 0.0176(4) -0.0021(4) 0.0117(4) -0.0033(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C2 N1 C1 116.25(7) C4 N2 C1 116.39(7) C13 N3 C14 125.90(7) C13 N3 C16 118.00(7) C14 N3 C16 116.03(7) N1 C1 N2 125.83(7) N1 C1 C5 116.91(7) N2 C1 C5 117.26(7) N1 C2 H2 118.7 N1 C2 C3 122.64(8) C3 C2 H2 118.7 C2 C3 H3 121.8 C2 C3 C4 116.37(8) C4 C3 H3 121.8 N2 C4 C3 122.47(8) N2 C4 H4 118.8 C3 C4 H4 118.8 C6 C5 C1 119.88(7) C10 C5 C1 120.60(7) C10 C5 C6 119.52(7) C5 C6 H6 119.5 C7 C6 C5 121.05(7) C7 C6 H6 119.5 C6 C7 C11 121.59(7) C8 C7 C6 118.79(7) C8 C7 C11 119.62(7) C7 C8 H8 119.8 C9 C8 C7 120.46(7) C9 C8 H8 119.8 C8 C9 H9 119.7 C10 C9 C8 120.60(7) C10 C9 H9 119.7 C5 C10 H10 120.2 C9 C10 C5 119.56(7) C9 C10 H10 120.2 C7 C11 H11 108.6 C7 C11 C12 110.89(7) C7 C11 C13 109.21(6) C12 C11 H11 108.6 C13 C11 H11 108.6 C13 C11 C12 111.01(7) C11 C12 H12A 109.5 C11 C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 O1 C13 N3 121.27(8) O1 C13 C11 119.69(7) N3 C13 C11 118.87(7) N3 C14 H14A 108.8 N3 C14 H14B 108.8 N3 C14 C15 113.59(7) H14A C14 H14B 107.7 C15 C14 H14A 108.8 C15 C14 H14B 108.8 C14 C15 H15A 109.5 C14 C15 H15B 109.5 C14 C15 H15C 109.5 H15A C15 H15B 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 N3 C16 H16A 109.1 N3 C16 H16B 109.1 N3 C16 C17 112.62(7) H16A C16 H16B 107.8 C17 C16 H16A 109.1 C17 C16 H16B 109.1 C16 C17 H17A 109.5 C16 C17 H17B 109.5 C16 C17 H17C 109.5 H17A C17 H17B 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C13 1.2356(10) N1 C1 1.3419(10) N1 C2 1.3397(11) N2 C1 1.3431(10) N2 C4 1.3389(11) N3 C13 1.3527(11) N3 C14 1.4674(11) N3 C16 1.4708(11) C1 C5 1.4836(11) C2 H2 0.9500 C2 C3 1.3851(12) C3 H3 0.9500 C3 C4 1.3869(12) C4 H4 0.9500 C5 C6 1.3983(11) C5 C10 1.3982(11) C6 H6 0.9500 C6 C7 1.3955(11) C7 C8 1.3948(11) C7 C11 1.5238(11) C8 H8 0.9500 C8 C9 1.3923(11) C9 H9 0.9500 C9 C10 1.3901(12) C10 H10 0.9500 C11 H11 1.0000 C11 C12 1.5323(12) C11 C13 1.5302(11) C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C14 H14A 0.9900 C14 H14B 0.9900 C14 C15 1.5207(12) C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 H16A 0.9900 C16 H16B 0.9900 C16 C17 1.5198(13) C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800