#------------------------------------------------------------------------------ #$Date: 2021-11-06 01:12:47 +0200 (Sat, 06 Nov 2021) $ #$Revision: 270329 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565130.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_1565130 loop_ _publ_author_name 'He, Weiying' 'Beattie, D. Dawson' 'Zhou, Hao' 'Bowes, Eric G.' 'Schafer, Laurel L.' 'Love, Jennifer' 'Kennepohl, Pierre' _publ_section_title ; Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03578A _journal_year 2021 _chemical_formula_moiety 'C17 H17 N O2' _chemical_formula_sum 'C17 H17 N O2' _chemical_formula_weight 267.31 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary intrinsic _audit_block_doi 10.5517/ccdc.csd.cc23456n _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2019-08-03 deposited with the CCDC. 2021-10-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.984(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.2558(13) _cell_length_b 7.4638(6) _cell_length_c 11.6496(10) _cell_measurement_reflns_used 2019 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 22.32 _cell_measurement_theta_min 3.01 _cell_volume 1382.6(2) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2005)' _computing_data_collection 'APEX3 V2016.5-0 (Bruker, 2016)' _computing_data_reduction ; SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) ; _computing_molecular_graphics 'SHELXLE v932 (Hubschle, 2011)' _computing_publication_material 'XCIF V2014-2 (Bruker, 2014)' _computing_structure_refinement 'SHELX-2018-3 (Sheldrick, 2015)' _computing_structure_solution 'SHELX-2014-5 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'Bruker APEX DUO/ApexII CCD' _diffrn_measurement_method 'profile data from \f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0790 _diffrn_reflns_av_unetI/netI 0.0504 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 18777 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.340 _diffrn_reflns_theta_min 2.562 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_T_max 0.99583 _exptl_absorpt_correction_T_min 0.99273 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 568 _exptl_crystal_size_max 0.154 _exptl_crystal_size_mid 0.134 _exptl_crystal_size_min 0.068 _refine_diff_density_max 0.149 _refine_diff_density_min -0.229 _refine_diff_density_rms 0.044 _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 181 _refine_ls_number_reflns 2527 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0438 _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^)+(0.0410P)^2^+0.2390P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.0952 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1742 _reflns_number_total 2527 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03578a2.cif _cod_data_source_block 14_a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1565130 _shelx_shelxl_version_number 2017/1 _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_min 0.987 _shelx_estimated_absorpt_t_max 0.994 _shelx_res_file ; TITL 14_a.res in P2(1)/c 14_a.res created by SHELXL-2017/1 at 13:49:24 on 16-May-2019 REM Old TITL 14 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.139, Rweak 0.008, Alpha 0.024, Orientation as input REM Formula found by SHELXT: C17 N O2 CELL 0.71073 16.2558 7.4638 11.6496 90.000 101.984 90.000 ZERR 4.000 0.0013 0.0006 0.0010 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O UNIT 68 68 4 8 TEMP -173.000 SIZE 0.068 0.134 0.154 L.S. 20 BOND $H LIST 4 ACTA CONF OMIT 1 0 0 FMAP 2 PLAN 20 WGHT 0.041000 0.239000 FVAR 0.59583 O1 4 0.110120 0.680319 0.700042 11.00000 0.01874 0.02549 = 0.01505 -0.00144 0.00406 0.00160 O2 4 0.005379 0.759613 0.479327 11.00000 0.01902 0.02983 = 0.01626 0.00005 0.00238 0.00127 N1 3 0.227589 0.719859 0.621903 11.00000 0.01900 0.02111 = 0.01688 -0.00064 0.00149 0.00164 C1 1 0.140865 0.663495 0.593768 11.00000 0.01971 0.02108 = 0.01638 -0.00296 0.00495 0.00011 AFIX 13 H1 2 0.135725 0.537359 0.564203 11.00000 -1.20000 AFIX 0 C2 1 0.021290 0.643833 0.676789 11.00000 0.01793 0.02629 = 0.01992 0.00036 0.00606 -0.00090 AFIX 23 H2A 2 0.000109 0.656284 0.750165 11.00000 -1.20000 H2B 2 0.010942 0.519173 0.648427 11.00000 -1.20000 AFIX 0 C3 1 -0.024987 0.771478 0.585975 11.00000 0.02051 0.02509 = 0.02108 -0.00248 0.00631 0.00241 AFIX 23 H3A 2 -0.085808 0.743234 0.569830 11.00000 -1.20000 H3B 2 -0.017572 0.895436 0.616620 11.00000 -1.20000 AFIX 0 C4 1 0.093796 0.792050 0.502582 11.00000 0.01682 0.02733 = 0.01837 0.00025 0.00245 -0.00066 AFIX 23 H4A 2 0.104981 0.916584 0.530776 11.00000 -1.20000 H4B 2 0.114611 0.778876 0.428968 11.00000 -1.20000 AFIX 0 C5 1 0.281824 0.643051 0.572395 11.00000 0.02104 0.01734 = 0.01089 0.00277 0.00170 0.00226 C6 1 0.264287 0.483667 0.492212 11.00000 0.01536 0.01913 = 0.01663 0.00018 0.00617 -0.00008 C7 1 0.229021 0.501851 0.373222 11.00000 0.01984 0.02173 = 0.01974 0.00179 0.00615 0.00230 AFIX 43 H7 2 0.215605 0.617524 0.340658 11.00000 -1.20000 AFIX 0 C8 1 0.213409 0.351100 0.302003 11.00000 0.02248 0.03469 = 0.01586 -0.00544 0.00447 -0.00030 AFIX 43 H8 2 0.189828 0.364243 0.220719 11.00000 -1.20000 AFIX 0 C9 1 0.232013 0.182111 0.348815 11.00000 0.02211 0.02564 = 0.03057 -0.01331 0.00998 -0.00430 AFIX 43 H9 2 0.220299 0.079310 0.300073 11.00000 -1.20000 AFIX 0 C10 1 0.267714 0.162952 0.466746 11.00000 0.02303 0.01772 = 0.03402 0.00115 0.01015 -0.00063 AFIX 43 H10 2 0.280867 0.046864 0.498767 11.00000 -1.20000 AFIX 0 C11 1 0.284398 0.312721 0.538495 11.00000 0.01790 0.02146 = 0.01905 0.00250 0.00494 0.00165 AFIX 43 H11 2 0.309539 0.298943 0.619226 11.00000 -1.20000 AFIX 0 C12 1 0.368909 0.717148 0.596863 11.00000 0.01843 0.01461 = 0.01576 0.00320 0.00094 0.00364 C13 1 0.424538 0.679836 0.523977 11.00000 0.02235 0.01653 = 0.01755 -0.00112 0.00269 0.00080 AFIX 43 H13 2 0.408036 0.600470 0.459554 11.00000 -1.20000 AFIX 0 C14 1 0.503777 0.757147 0.544283 11.00000 0.02333 0.02319 = 0.02489 0.00430 0.00960 0.00171 AFIX 43 H14 2 0.540920 0.731550 0.493315 11.00000 -1.20000 AFIX 0 C15 1 0.528986 0.871605 0.638641 11.00000 0.01938 0.02028 = 0.02786 0.00253 0.00129 -0.00211 AFIX 43 H15 2 0.583421 0.924000 0.652864 11.00000 -1.20000 AFIX 0 C16 1 0.474283 0.909079 0.712056 11.00000 0.02548 0.02656 = 0.02278 -0.00817 0.00072 -0.00088 AFIX 43 H16 2 0.491596 0.986800 0.777172 11.00000 -1.20000 AFIX 0 C17 1 0.394834 0.834659 0.691607 11.00000 0.02145 0.02714 = 0.02027 -0.00351 0.00495 0.00121 AFIX 43 H17 2 0.357534 0.863064 0.741846 11.00000 -1.20000 AFIX 0 HKLF 4 REM 14_a.res in P2(1)/c REM R1 = 0.0438 for 1742 Fo > 4sig(Fo) and 0.0794 for all 2527 data REM 181 parameters refined using 0 restraints END WGHT 0.0410 0.2390 REM Highest difference peak 0.149, deepest hole -0.229, 1-sigma level 0.044 Q1 1 0.2011 0.7839 0.3421 11.00000 0.05 0.15 Q2 1 -0.1013 0.7097 0.5251 11.00000 0.05 0.15 Q3 1 0.1132 0.5307 0.6633 11.00000 0.05 0.15 Q4 1 0.3542 0.5794 0.4372 11.00000 0.05 0.14 Q5 1 0.0220 0.3470 0.6658 11.00000 0.05 0.14 Q6 1 0.1132 0.5118 0.5848 11.00000 0.05 0.14 Q7 1 0.5857 1.0618 0.5961 11.00000 0.05 0.14 Q8 1 0.1385 0.9067 0.3575 11.00000 0.05 0.14 Q9 1 0.1196 0.7231 0.5370 11.00000 0.05 0.13 Q10 1 0.4024 0.6735 0.5795 11.00000 0.05 0.13 Q11 1 0.1411 0.4473 0.4059 11.00000 0.05 0.13 Q12 1 -0.0221 0.6211 0.4459 11.00000 0.05 0.13 Q13 1 0.3355 0.0210 0.5156 11.00000 0.05 0.13 Q14 1 0.2418 0.2208 0.5021 11.00000 0.05 0.13 Q15 1 0.4158 0.8773 0.4811 11.00000 0.05 0.13 Q16 1 0.2632 0.2610 0.6933 11.00000 0.05 0.13 Q17 1 0.1006 0.7906 0.3280 11.00000 0.05 0.13 Q18 1 0.0209 0.7190 0.8112 11.00000 0.05 0.12 Q19 1 0.3495 0.7658 0.7959 11.00000 0.05 0.12 Q20 1 0.0189 0.7488 0.7872 11.00000 0.05 0.12 ; _shelx_res_checksum 72044 _shelx_hkl_file ; 0 0 1 -1.10 1.20 0 0 1 -1.20 0.60 0 0 1 1.30 0.60 0 0 -1 -0.40 0.50 0 0 -1 0.10 0.60 0 0 -1 -1.00 0.90 0 0 -1 -0.10 0.30 0 0 1 0.30 0.40 0 0 2 2412.66 83.29 0 0 2 2405.26 82.89 0 0 2 2452.05 82.69 0 0 2 2427.26 82.99 0 0 -2 2448.96 82.99 0 0 -2 2424.76 82.69 0 0 -2 2391.86 83.29 0 0 -2 2342.67 82.99 0 0 3 0.00 3.60 0 0 -3 -6.80 3.10 0 0 3 -4.60 6.10 0 0 3 -1.30 4.30 0 0 -3 -1.60 4.20 0 0 4 106.89 8.80 0 0 -4 95.19 6.00 0 0 4 90.09 7.30 0 0 -4 98.29 7.00 0 0 4 98.79 6.20 0 0 5 -4.70 5.20 0 0 -5 4.50 3.90 0 0 5 -0.70 6.20 0 0 -5 -2.40 4.90 0 0 5 0.80 4.00 0 0 6 505.75 20.10 0 0 -6 513.05 21.40 0 0 6 519.85 23.60 0 0 -6 509.55 20.00 0 0 6 531.25 21.70 0 0 7 -0.50 7.50 0 0 7 6.10 6.00 0 0 -7 -8.80 5.40 0 0 -7 -5.80 4.10 0 0 7 8.30 4.50 0 0 8 1.00 6.70 0 0 -8 -2.20 4.50 0 0 -8 -5.40 6.20 0 0 8 -4.00 7.60 0 0 8 1.70 4.50 0 0 9 -2.10 5.00 0 0 9 -3.90 6.90 0 0 -9 -9.70 6.60 0 0 -9 -0.40 5.10 0 0 9 -5.80 8.10 0 0 10 294.07 15.00 0 0 10 274.87 21.70 0 0 -10 285.27 15.40 0 0 10 302.47 17.90 0 0 -10 307.07 18.70 0 0 11 0.50 12.90 0 0 -11 -7.70 9.70 0 0 11 11.50 9.00 0 0 12 51.19 16.00 0 0 -12 10.30 11.50 0 0 12 28.70 10.00 0 0 13 -8.20 10.30 0 0 -13 5.70 12.10 0 0 13 35.70 16.20 0 1 0 1.80 2.40 0 1 0 3.80 2.10 0 1 0 0.10 1.80 0 1 0 3.20 1.90 0 -1 0 2.70 2.20 0 -1 0 0.70 2.00 0 -1 0 4.00 2.70 0 -1 0 2.50 2.40 0 1 1 804.02 27.80 0 1 -1 807.02 28.10 0 1 1 826.32 28.50 0 1 1 791.32 27.40 0 1 -1 785.02 28.20 0 1 -1 809.52 27.60 0 1 -1 775.92 28.10 0 1 1 805.82 27.90 0 1 -1 798.02 28.20 0 -1 -1 819.92 27.50 0 -1 -1 757.12 28.30 0 -1 1 813.72 28.40 0 -1 1 802.72 28.30 0 -1 1 780.42 27.60 0 -1 -1 801.92 27.80 0 -1 -1 781.42 27.90 0 -1 1 808.92 28.40 0 -1 1 767.62 28.10 0 -1 1 794.12 28.20 0 1 -2 9567.04 334.37 0 1 -2 9891.81 334.17 0 1 2 9999.00 334.47 0 1 -2 9738.93 333.97 0 1 2 9386.66 333.77 0 1 2 9882.81 333.87 0 -1 2 9965.50 334.37 0 -1 -2 9687.33 333.87 0 -1 2 9909.21 334.27 0 -1 2 9902.81 333.97 0 -1 -2 9686.23 334.27 0 -1 2 9956.20 334.37 0 1 3 24.90 6.00 0 1 -3 7.90 4.70 0 1 3 11.80 4.60 0 -1 -3 9.00 1.80 0 -1 -3 6.40 1.90 0 -1 3 15.80 5.10 0 -1 -3 5.10 4.40 0 -1 3 11.20 5.30 0 -1 3 -3.50 5.30 0 -1 -3 12.10 3.90 0 1 4 144.09 6.50 0 1 -4 145.49 10.10 0 1 4 152.68 11.70 0 1 4 150.98 9.40 0 -1 -4 143.59 6.60 0 -1 -4 137.99 6.50 0 -1 4 142.79 10.20 0 -1 4 151.28 9.70 0 -1 4 143.89 11.10 0 -1 -4 161.28 9.30 0 1 -5 20.90 5.40 0 1 5 14.80 5.40 0 1 -5 31.50 6.50 0 1 5 31.70 8.30 0 1 5 21.20 3.10 0 -1 5 7.70 7.00 0 -1 -5 17.20 3.00 0 -1 5 18.70 6.00 0 -1 5 18.20 5.60 0 -1 -5 18.70 3.10 0 -1 -5 15.40 5.00 0 1 6 57.99 4.40 0 1 -6 61.29 7.40 0 1 6 57.29 6.80 0 1 -6 53.39 6.60 0 1 6 67.29 9.70 0 -1 6 58.99 7.80 0 -1 6 44.70 7.80 0 -1 6 51.49 7.00 0 -1 -6 58.89 4.50 0 -1 -6 71.19 6.70 0 1 -7 -7.00 6.10 0 1 -7 0.10 4.90 0 1 7 -8.10 5.30 0 1 7 4.20 3.30 0 1 7 1.70 7.20 0 -1 -7 -2.30 3.20 0 -1 7 7.50 5.40 0 -1 7 -1.40 6.40 0 -1 -7 1.20 5.30 0 -1 7 4.90 7.10 0 1 -8 195.28 13.90 0 1 8 188.78 15.00 0 1 -8 212.48 12.70 0 1 8 204.28 13.50 0 -1 -8 212.48 13.00 0 -1 8 207.48 12.80 0 -1 -8 185.98 10.00 0 -1 8 211.68 15.90 0 -1 8 222.78 14.20 0 1 9 -1.70 6.50 0 1 9 4.60 9.70 0 1 -9 -1.60 7.40 0 1 -9 2.80 6.20 0 -1 -9 4.20 4.20 0 -1 -9 3.90 6.80 0 -1 9 -2.10 8.70 0 -1 9 16.10 6.40 0 -1 9 -12.60 6.90 0 1 10 23.40 11.80 0 1 -10 40.20 10.50 0 1 10 32.70 8.40 0 1 -10 38.10 8.00 0 -1 10 32.10 7.40 0 -1 10 40.70 11.80 0 -1 10 33.80 9.40 0 -1 -10 16.50 9.10 0 1 11 43.70 14.20 0 1 -11 44.40 11.70 0 1 11 39.90 9.20 0 1 -11 29.20 9.10 0 -1 11 35.50 10.40 0 -1 -11 31.30 11.00 0 -1 11 74.29 15.10 0 -1 11 47.30 8.20 0 1 12 37.60 10.30 0 1 -12 43.10 13.10 0 1 12 55.29 16.60 0 -1 12 43.50 11.50 0 -1 -12 43.90 12.30 0 -1 12 52.69 15.80 0 1 13 11.00 10.50 0 1 13 16.80 14.90 0 1 -13 3.10 12.50 0 -1 13 -17.70 12.10 0 -1 -13 9.10 11.30 0 -1 13 11.10 15.50 0 2 0 8099.19 276.47 0 2 0 7263.47 276.17 0 -2 0 8280.07 276.07 0 -2 0 8268.97 275.87 0 -2 0 8284.27 275.97 0 -2 0 8292.97 276.27 0 2 1 26.60 5.60 0 2 1 24.30 4.10 0 2 1 17.50 3.20 0 2 -1 22.90 3.90 0 2 -1 20.10 4.60 0 2 1 18.80 4.00 0 2 1 18.80 3.40 0 -2 1 16.10 5.10 0 -2 -1 15.60 3.60 0 -2 -1 15.40 4.30 0 -2 1 7.30 5.10 0 -2 -1 19.10 5.20 0 -2 -1 17.90 3.80 0 -2 -1 22.80 4.00 0 -2 1 19.40 5.20 0 -2 1 25.40 4.90 0 2 -2 1211.58 42.60 0 2 2 1205.38 42.20 0 2 2 1232.38 44.20 0 2 2 1158.78 43.20 0 2 2 1256.97 43.00 0 2 2 1228.78 42.10 0 2 -2 1235.48 43.50 0 -2 -2 1227.48 42.20 0 -2 -2 1183.98 43.40 0 -2 2 1219.68 43.70 0 -2 2 1232.98 43.80 0 -2 2 1262.17 44.00 0 -2 -2 1216.08 42.90 0 2 3 10.10 4.00 0 2 3 35.20 6.70 0 2 -3 -2.80 4.90 0 2 -3 2.70 2.60 0 -2 3 4.90 5.80 0 -2 3 7.80 5.60 0 -2 3 -2.50 5.50 0 -2 3 2.70 2.40 0 -2 -3 7.20 4.00 0 2 -4 15.50 6.00 0 2 4 27.70 5.10 0 2 4 19.40 6.60 0 -2 4 30.00 2.90 0 -2 4 21.00 6.40 0 -2 -4 39.80 4.90 0 -2 4 45.10 7.00 0 -2 4 22.10 6.70 0 2 -5 39.20 6.20 0 2 5 27.70 7.40 0 2 5 36.50 5.70 0 2 -5 25.50 6.10 0 -2 5 24.40 6.90 0 -2 5 30.00 2.90 0 -2 5 24.80 6.80 0 -2 5 14.80 5.60 0 -2 -5 44.00 5.40 0 2 6 5.00 5.30 0 2 -6 13.10 6.40 0 2 6 -9.20 7.60 0 2 -6 -4.50 5.60 0 -2 6 -1.90 2.40 0 -2 6 -6.20 5.70 0 -2 -6 3.00 4.60 0 -2 6 -13.40 6.60 0 -2 6 3.50 6.50 0 2 -7 15.30 6.40 0 2 7 24.90 6.20 0 2 -7 10.90 7.20 0 2 7 16.50 9.10 0 -2 7 12.60 7.30 0 -2 7 11.00 6.50 0 -2 7 13.80 3.00 0 -2 -7 12.30 5.40 0 -2 7 10.40 6.70 0 2 8 48.60 7.40 0 2 -8 28.70 7.40 0 2 -8 38.70 8.40 0 2 8 53.49 10.00 0 -2 8 30.80 7.80 0 -2 -8 35.30 6.60 0 -2 8 36.30 9.20 0 -2 8 31.80 7.40 0 2 -9 261.77 17.00 0 2 9 257.17 18.80 0 2 9 271.37 15.60 0 2 -9 265.87 16.70 0 -2 9 246.18 16.40 0 -2 9 285.87 19.40 0 -2 9 264.37 16.90 0 -2 -9 279.57 15.80 0 2 -10 45.30 11.20 0 2 10 59.69 14.10 0 2 -10 35.30 9.60 0 2 10 40.90 8.50 0 -2 10 65.09 11.20 0 -2 10 58.89 12.90 0 -2 -10 43.60 9.70 0 -2 10 47.50 8.80 0 2 -11 23.30 12.40 0 2 11 9.60 14.70 0 2 11 10.20 8.10 0 2 -11 14.80 10.20 0 -2 11 -7.20 9.90 0 -2 11 -1.10 8.10 0 -2 -11 1.50 9.50 0 -2 11 18.20 14.20 0 2 -12 6.20 12.40 0 2 12 -9.80 8.20 0 2 -12 -10.20 10.30 0 2 12 -15.20 15.20 0 -2 12 28.20 14.90 0 -2 12 -1.60 8.10 0 -2 -12 0.10 10.80 0 -2 12 -4.60 12.40 0 2 -13 39.40 14.20 0 2 13 57.89 15.90 0 -2 13 56.69 15.50 0 -2 13 45.60 16.50 0 -2 -13 52.29 12.50 0 3 0 3.30 4.20 0 3 0 -3.10 4.30 0 3 0 -4.30 5.10 0 -3 0 -9.00 4.60 0 -3 0 -2.30 4.60 0 -3 0 7.50 4.40 0 -3 0 -6.10 4.80 0 3 1 -7.70 4.00 0 3 -1 2.30 4.00 0 3 1 5.20 3.90 0 3 1 -3.20 5.30 0 3 -1 2.60 4.30 0 -3 1 -5.00 5.00 0 -3 1 1.80 4.80 0 -3 -1 -2.00 4.10 0 -3 -1 2.70 5.30 0 -3 -1 5.70 4.80 0 -3 -1 3.90 4.10 0 -3 1 2.60 5.50 0 -3 1 -2.80 5.00 0 3 -2 21.70 5.30 0 3 2 26.90 6.70 0 3 -2 22.40 4.30 0 3 2 25.70 4.60 0 3 2 20.80 3.50 0 3 2 22.20 3.50 0 -3 -2 28.10 3.70 0 -3 2 31.30 6.00 0 -3 2 30.90 6.00 0 -3 -2 28.50 4.60 0 -3 2 30.10 6.60 0 -3 2 30.20 5.70 0 3 -3 81.99 7.60 0 3 3 70.69 5.90 0 3 3 68.59 4.70 0 3 -3 62.69 5.00 0 3 3 72.09 4.60 0 3 3 73.99 8.10 0 -3 3 74.39 7.60 0 -3 3 63.79 7.40 0 -3 -3 76.89 6.00 0 -3 3 80.89 8.40 0 3 4 149.69 11.10 0 3 -4 127.79 6.90 0 3 4 130.79 8.70 0 3 -4 144.59 10.00 0 3 -4 111.59 8.80 0 -3 4 121.49 9.50 0 -3 -4 128.89 8.90 0 -3 4 131.39 9.90 0 -3 4 151.98 10.70 0 3 -5 6.30 5.60 0 3 5 9.90 5.10 0 3 5 11.50 7.00 0 3 -5 7.70 6.50 0 -3 5 8.40 6.30 0 -3 -5 9.30 4.70 0 -3 5 0.70 7.20 0 -3 5 7.10 6.50 0 3 6 141.99 10.40 0 3 -6 125.69 10.50 0 3 -6 145.19 10.90 0 3 6 143.59 12.60 0 -3 6 135.49 10.80 0 -3 6 149.79 11.30 0 -3 6 119.49 10.70 0 -3 -6 143.39 9.90 0 3 7 520.15 25.70 0 3 7 508.45 21.90 0 3 -7 498.85 23.70 0 -3 7 545.65 24.80 0 -3 7 513.95 24.20 0 -3 7 549.74 24.60 0 -3 -7 517.15 21.90 0 3 -8 44.30 8.60 0 3 -8 45.00 9.30 0 3 8 28.60 9.80 0 3 8 35.80 7.40 0 -3 -8 44.30 7.10 0 -3 8 67.29 10.50 0 -3 8 37.20 9.50 0 -3 8 40.40 8.90 0 3 9 13.80 6.90 0 3 -9 7.90 9.40 0 3 -9 23.00 9.60 0 3 9 -6.10 9.90 0 -3 9 6.20 8.40 0 -3 9 7.30 10.60 0 -3 -9 11.40 7.20 0 -3 9 17.30 9.50 0 3 -10 19.90 11.10 0 3 -10 27.10 11.10 0 3 10 22.50 7.60 0 3 10 25.80 13.90 0 -3 10 16.60 9.40 0 -3 -10 4.10 8.40 0 -3 10 3.60 11.60 0 -3 10 -3.30 8.80 0 3 -11 36.90 13.00 0 3 -11 33.50 12.20 0 3 11 27.90 8.80 0 3 11 35.80 14.30 0 -3 11 52.79 13.70 0 -3 11 40.90 10.50 0 -3 11 35.90 14.50 0 -3 -11 30.80 9.80 0 3 12 1.60 16.70 0 3 -12 5.90 12.50 0 3 -12 8.00 11.40 0 -3 12 -20.80 13.30 0 -3 12 8.40 10.10 0 -3 12 -9.30 13.10 0 4 0 22.10 5.50 0 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37.40 12.60 0 -4 11 72.29 15.80 0 -4 11 92.79 16.60 0 4 -12 -16.20 12.70 0 4 12 -2.90 15.00 0 4 -12 0.90 13.20 0 -4 12 -0.80 15.00 0 -4 12 -10.90 11.30 0 -4 12 4.10 14.90 0 5 0 4.80 5.20 0 5 0 -10.40 5.30 0 5 0 -3.80 6.10 0 5 0 7.40 5.00 0 5 0 6.00 5.30 0 -5 0 9.80 6.60 0 -5 0 -1.90 5.70 0 -5 0 -5.80 5.30 0 -5 0 -4.50 5.60 0 5 1 205.78 11.50 0 5 -1 197.88 12.80 0 5 -1 197.28 11.40 0 5 -1 194.88 12.70 0 5 1 212.88 11.50 0 5 -1 190.68 12.00 0 5 1 204.38 13.40 0 -5 -1 203.08 11.70 0 -5 1 199.38 12.90 0 -5 1 185.78 13.00 0 -5 1 186.68 13.00 0 -5 -1 202.28 13.90 0 -5 1 185.68 13.80 0 -5 -1 198.98 12.00 0 -5 -1 191.48 11.90 0 5 -2 168.88 12.70 0 5 2 189.38 13.80 0 5 2 171.08 10.30 0 5 2 167.18 11.30 0 5 -2 178.68 11.60 0 -5 -2 181.68 10.40 0 -5 -2 190.88 11.20 0 -5 2 187.58 13.80 0 -5 2 166.48 12.80 0 -5 2 177.88 13.00 0 -5 2 194.78 12.50 0 5 3 100.49 7.90 0 5 -3 90.49 7.60 0 5 3 92.29 10.40 0 5 -3 96.69 8.50 0 5 3 95.39 6.50 0 5 -3 82.99 9.70 0 -5 3 89.19 9.00 0 -5 3 97.69 9.60 0 -5 3 85.09 9.40 0 -5 -3 81.29 6.40 0 -5 3 104.99 10.70 0 -5 -3 100.49 8.00 0 5 4 95.89 8.00 0 5 4 113.09 11.80 0 5 -4 66.59 9.30 0 5 -4 114.19 11.10 0 5 4 101.09 7.00 0 5 -4 101.49 7.60 0 -5 4 98.19 10.30 0 -5 4 116.79 11.70 0 -5 4 102.89 10.40 0 -5 -4 119.29 8.30 0 5 -5 3.80 7.10 0 5 5 9.40 5.60 0 5 5 17.70 9.40 0 5 -5 18.50 8.00 0 5 -5 4.70 4.20 0 -5 5 13.60 9.00 0 -5 5 -11.10 7.10 0 -5 5 -2.60 8.20 0 -5 -5 4.20 5.70 0 5 6 104.09 9.00 0 5 -6 92.09 10.70 0 5 6 110.09 13.40 0 5 -6 80.99 10.40 0 -5 6 106.89 11.60 0 -5 6 97.69 11.90 0 -5 6 83.99 11.40 0 -5 -6 102.69 8.70 0 5 7 4.20 11.10 0 5 -7 21.50 8.90 0 5 7 -4.90 6.40 0 5 -7 3.00 9.80 0 -5 7 1.90 10.20 0 -5 7 7.90 10.50 0 -5 -7 3.40 6.40 0 -5 7 -11.20 8.90 0 5 -8 15.70 10.20 0 5 -8 18.80 11.90 0 5 8 17.60 12.20 0 -5 8 -2.20 10.60 0 -5 8 5.20 10.70 0 -5 8 11.60 11.70 0 5 9 60.89 14.40 0 5 -9 115.39 14.60 0 5 -9 126.19 15.30 0 -5 9 89.09 14.70 0 -5 9 72.29 14.40 0 -5 9 117.59 16.30 0 5 -10 -0.30 13.00 0 5 10 -14.20 14.00 0 5 -10 38.30 13.20 0 -5 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4.20 6.10 0 -6 3 8.20 8.20 0 -6 3 -4.70 8.60 0 -6 3 7.40 8.60 0 6 4 9.20 9.00 0 6 -4 2.10 7.40 0 6 -4 -0.80 5.50 0 6 4 -1.50 5.90 0 6 -4 0.70 8.30 0 -6 4 9.00 8.60 0 -6 -4 0.30 6.30 0 -6 4 8.00 9.60 0 -6 4 -2.10 9.30 0 6 -5 16.90 8.30 0 6 5 31.20 7.10 0 6 5 19.40 10.00 0 6 -5 19.80 9.10 0 -6 -5 24.50 7.30 0 -6 5 18.00 11.40 0 -6 5 10.80 10.40 0 -6 5 20.20 10.50 0 6 6 35.10 11.20 0 6 -6 51.99 10.10 0 6 -6 61.59 11.80 0 -6 6 66.09 12.40 0 -6 6 72.79 13.20 0 -6 6 53.79 13.20 0 6 7 19.20 12.70 0 6 -7 20.20 10.40 0 6 -7 45.50 12.50 0 -6 7 26.60 13.40 0 -6 7 23.20 12.90 0 -6 7 25.70 12.50 0 6 8 8.10 13.70 0 6 -8 19.90 13.60 0 6 -8 2.10 11.10 0 -6 8 -5.00 13.30 0 -6 8 21.70 12.50 0 -6 8 17.60 14.20 0 6 -9 53.19 14.40 0 6 -9 21.50 12.40 0 6 9 11.20 14.50 0 -6 9 13.70 14.80 0 -6 9 31.00 13.70 0 -6 9 31.00 13.80 0 6 -10 13.40 14.50 0 6 10 24.80 16.20 0 6 -10 20.70 13.50 0 -6 10 19.30 15.10 0 -6 10 14.90 14.10 0 -6 10 4.40 14.00 0 7 0 9.90 7.10 0 7 0 -4.40 6.30 0 7 0 -5.60 7.90 0 7 0 -0.80 6.90 0 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64.99 10.90 4 4 9 16.30 10.90 4 4 9 10.60 11.90 -4 4 -9 35.40 11.80 -4 4 -9 -2.40 11.60 4 -4 9 38.80 14.70 4 -4 9 7.30 12.00 -4 -4 -9 23.60 10.60 4 4 10 8.90 13.80 4 4 10 6.90 11.00 -4 4 -10 -22.00 12.40 -4 4 -10 -17.10 11.80 -4 -4 -10 -13.10 11.10 4 -4 10 10.00 15.10 4 -4 10 -9.80 13.10 4 4 11 3.90 14.60 4 4 11 -0.50 10.80 -4 4 -11 -5.30 13.50 -4 4 -11 -24.30 12.70 4 -4 11 11.50 15.00 4 -4 11 30.60 14.40 -4 -4 -11 4.80 11.70 4 5 -11 36.90 13.20 -4 5 11 49.99 11.70 4 5 -11 27.70 14.30 -4 5 11 22.50 16.80 -4 -5 11 17.30 14.70 -4 -5 11 33.50 14.30 -4 5 10 2.90 9.80 4 5 -10 4.30 11.30 -4 5 10 31.00 16.80 -4 -5 10 3.30 15.10 -4 -5 10 25.70 13.70 4 5 -9 -1.20 11.10 -4 5 9 10.60 9.50 -4 5 9 70.09 16.80 -4 -5 9 16.70 10.70 -4 -5 9 36.00 14.60 -4 -5 9 15.50 12.40 -4 5 8 122.69 16.50 -4 5 8 111.79 12.10 4 5 -8 117.99 12.80 -4 -5 8 107.19 12.10 -4 -5 8 132.39 16.00 -4 -5 8 102.89 14.00 -4 5 7 85.39 11.00 4 5 -7 95.79 11.60 -4 5 7 87.19 13.80 -4 -5 7 92.99 12.90 -4 -5 7 83.79 11.70 -4 -5 7 96.39 10.50 4 5 -6 5.20 5.80 -4 5 6 -6.30 9.80 -4 5 6 -2.40 7.70 4 5 -6 -5.70 7.10 -4 -5 6 11.40 8.40 -4 -5 6 -0.30 6.60 -4 -5 6 -0.30 8.60 -4 -5 6 1.00 8.50 -4 5 5 10.50 4.50 4 5 -5 22.00 8.10 -4 5 5 13.20 7.80 4 5 -5 11.20 6.00 -4 5 5 -0.40 9.50 -4 -5 5 7.60 7.70 -4 -5 5 11.80 5.90 -4 -5 5 10.70 8.10 -4 -5 5 -11.70 8.20 -4 5 4 47.90 9.40 4 5 -4 67.29 8.80 -4 5 4 42.40 5.70 4 5 -4 66.79 7.60 -4 5 4 64.39 4.80 -4 5 4 70.59 8.80 -4 -5 4 56.19 7.00 -4 -5 4 55.29 9.10 -4 -5 4 49.80 8.90 -4 -5 4 43.60 8.90 4 5 -3 14.80 6.00 -4 5 3 10.10 3.70 4 5 -3 5.20 7.00 -4 5 3 7.70 4.90 -4 5 3 22.90 9.10 -4 5 3 30.10 7.60 -4 -5 3 14.80 7.70 -4 -5 3 12.50 7.70 -4 -5 3 4.90 5.00 4 -5 -3 4.50 3.80 4 -5 -3 16.80 8.10 -4 -5 3 7.80 6.40 -4 5 2 89.69 11.30 -4 5 2 85.49 6.00 -4 5 2 69.49 7.20 4 5 -2 81.79 7.70 -4 5 2 71.69 9.40 4 5 -2 77.79 8.80 -4 -5 2 90.59 9.50 -4 -5 2 73.49 7.90 4 -5 -2 71.79 10.00 -4 -5 2 70.59 7.20 -4 -5 2 83.39 9.30 4 5 -1 0.40 5.20 4 5 -1 1.60 6.90 -4 5 1 1.60 8.00 -4 5 1 10.10 4.60 -4 5 1 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55.79 8.20 4 5 5 11.20 9.10 -4 5 -5 11.90 8.70 -4 5 -5 8.50 7.80 4 5 5 17.50 8.30 4 -5 5 9.50 8.90 -4 -5 -5 20.50 7.70 4 -5 5 10.90 10.10 4 5 6 13.60 10.10 -4 5 -6 6.70 9.00 4 5 6 2.90 9.50 -4 5 -6 8.60 8.50 4 -5 6 3.90 9.60 4 -5 6 16.60 10.50 -4 -5 -6 8.90 8.90 -4 5 -7 38.60 11.90 4 5 7 84.49 13.10 4 5 7 82.89 13.40 -4 5 -7 98.79 11.70 4 -5 7 97.59 14.60 -4 -5 -7 91.89 11.40 4 -5 7 88.09 15.40 -4 5 -8 6.90 12.70 -4 5 -8 29.20 11.60 4 5 8 21.10 11.80 4 5 8 5.30 11.70 -4 -5 -8 21.70 10.20 4 -5 8 4.80 13.40 4 -5 8 26.30 13.20 4 5 9 48.30 12.80 -4 5 -9 48.60 14.60 4 5 9 51.99 13.70 -4 5 -9 72.79 14.10 4 -5 9 35.40 14.50 4 -5 9 72.19 16.40 -4 -5 -9 71.09 12.20 4 5 10 26.60 12.20 -4 5 -10 -11.80 12.30 -4 5 -10 -6.90 13.30 4 5 10 -1.60 13.80 4 -5 10 -0.10 15.50 4 -5 10 16.20 14.40 -4 -5 -10 0.50 11.20 4 6 -10 35.10 15.30 -4 6 10 85.19 18.80 4 6 -10 49.30 14.00 -4 -6 10 53.49 17.00 -4 -6 10 64.49 16.30 4 6 -9 102.49 15.00 -4 6 9 124.89 13.40 4 6 -9 108.59 16.10 -4 6 9 119.89 17.90 -4 -6 9 101.79 16.60 -4 -6 9 90.99 17.80 4 6 -8 -3.20 11.20 -4 6 8 1.50 8.90 -4 6 8 -9.90 13.40 -4 -6 8 -5.90 13.20 -4 -6 8 -11.50 12.50 -4 6 7 -0.50 13.00 4 6 -7 -0.30 10.10 -4 6 7 4.90 8.50 -4 -6 7 7.10 13.00 -4 -6 7 1.70 12.80 -4 6 6 13.70 8.80 -4 6 6 12.20 10.30 4 6 -6 15.60 8.70 -4 -6 6 11.10 11.50 -4 -6 6 13.40 12.00 -4 -6 6 5.50 11.10 4 6 -5 -5.60 7.80 4 6 -5 -3.50 6.10 -4 6 5 -21.00 9.90 -4 6 5 5.10 8.10 -4 -6 5 -0.10 10.60 -4 -6 5 2.10 7.30 -4 -6 5 8.40 10.30 -4 -6 5 15.30 10.90 4 6 -4 65.19 9.80 4 6 -4 76.29 9.20 -4 6 4 60.59 11.50 -4 6 4 74.29 10.10 -4 -6 4 72.39 11.80 -4 -6 4 78.59 12.20 -4 -6 4 85.19 11.70 -4 -6 4 71.99 8.90 -4 6 3 0.20 7.40 -4 6 3 8.70 9.30 4 6 -3 12.60 7.50 4 6 -3 12.90 6.50 -4 6 3 -12.30 5.00 4 6 -3 5.50 7.00 -4 -6 3 0.10 8.90 -4 -6 3 5.30 7.90 4 -6 -3 4.30 9.30 -4 -6 3 3.90 8.80 -4 -6 3 5.90 6.60 -4 6 2 97.59 11.80 -4 6 2 97.89 7.50 4 6 -2 82.49 10.30 -4 6 2 79.49 10.40 4 6 -2 95.99 10.50 4 6 -2 93.69 9.40 -4 6 2 112.19 9.40 -4 -6 2 101.49 9.80 4 -6 -2 84.59 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2.20 4.90 -6 0 -2 33.10 5.90 6 0 2 39.90 4.70 6 0 2 41.80 5.40 6 0 2 32.50 6.40 -6 0 -2 30.70 4.50 -6 0 -2 49.30 6.20 6 0 3 1.50 4.00 -6 0 -3 2.80 5.20 6 0 3 -6.90 5.80 -6 0 -3 -4.20 5.20 -6 0 -3 -0.90 4.10 6 0 3 1.40 4.30 6 0 4 -0.10 4.00 -6 0 -4 10.50 6.20 -6 0 -4 1.20 5.00 6 0 4 2.80 6.70 6 0 4 1.00 4.20 6 0 5 -3.60 4.50 -6 0 -5 4.30 6.20 6 0 5 -3.90 4.10 6 0 5 2.90 6.40 -6 0 -5 -3.80 4.80 6 0 6 -0.20 7.50 -6 0 -6 9.10 7.00 6 0 6 13.50 4.70 6 0 6 5.20 5.20 -6 0 -6 14.80 6.00 6 0 7 9.30 5.70 6 0 7 -1.30 8.20 -6 0 -7 -1.90 6.10 -6 0 -7 0.50 7.10 6 0 7 -0.30 4.70 -6 0 -8 172.08 12.10 -6 0 -8 156.08 13.20 6 0 8 173.98 12.40 6 0 8 156.98 14.30 -6 0 -9 5.00 7.90 6 0 9 3.30 6.70 -6 0 -9 -4.60 10.10 6 0 9 11.00 10.40 6 0 10 18.10 7.70 -6 0 -10 32.70 12.20 6 0 10 30.60 13.30 -6 0 -11 12.50 13.10 6 0 11 18.50 15.40 6 0 12 3.30 15.60 -6 0 -12 2.80 13.30 -6 1 13 22.60 14.10 -6 1 13 6.40 12.80 6 1 -13 1.40 11.40 -6 -1 13 11.80 13.40 -6 -1 13 2.30 13.50 -6 1 12 -10.10 11.10 6 1 -12 -6.50 10.10 -6 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13.90 -7 -7 6 19.60 14.10 7 7 -5 258.47 17.80 -7 7 5 274.47 20.00 7 7 -5 316.77 20.60 -7 7 5 259.97 23.10 -7 -7 5 267.07 19.40 -7 -7 5 271.67 21.40 -7 -7 5 203.18 19.90 -7 7 4 117.39 14.60 7 7 -4 105.69 12.30 7 7 -4 77.99 12.90 -7 7 4 113.69 17.30 -7 -7 4 94.79 13.40 -7 -7 4 104.49 15.40 -7 -7 4 98.89 16.30 -7 7 3 7.00 10.90 7 7 -3 2.90 10.20 7 7 -3 10.20 9.90 -7 7 3 14.20 10.80 -7 7 3 6.70 13.10 -7 -7 3 3.00 12.80 -7 -7 3 -7.90 11.40 7 -7 -3 -5.20 12.80 7 7 -2 20.00 10.20 -7 7 2 12.90 10.80 -7 7 2 4.60 13.00 -7 7 2 10.00 7.70 -7 -7 2 -0.50 11.40 -7 -7 2 2.30 11.30 7 -7 -2 0.40 13.00 -7 7 1 149.39 16.50 7 7 -1 151.38 15.50 -7 7 1 174.58 17.10 -7 7 1 150.18 12.90 -7 -7 1 150.58 14.90 -7 -7 1 161.18 16.40 7 -7 -1 199.18 19.80 -7 7 0 24.70 12.90 -7 7 0 -1.00 11.60 7 7 0 0.70 11.00 -7 7 0 10.50 9.10 7 -7 0 16.10 13.80 -7 -7 0 2.10 11.00 -7 -7 0 3.40 10.20 -7 7 -1 15.70 12.80 7 7 1 2.20 11.70 -7 7 -1 4.90 9.60 7 -7 1 -17.30 13.00 7 -7 1 -3.20 13.10 -7 -7 -1 -2.20 11.30 -7 7 -2 121.49 14.60 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8.90 -8 -4 -4 9.80 6.30 8 -4 4 30.70 9.50 8 -4 4 18.00 9.00 8 4 5 15.60 8.20 8 4 5 12.30 10.30 -8 4 -5 9.20 10.10 -8 4 -5 4.10 10.30 -8 4 -5 2.90 8.20 -8 -4 -5 18.80 9.70 8 -4 5 -3.10 9.10 8 -4 5 14.10 9.00 -8 4 -6 -11.90 9.00 -8 4 -6 -5.20 11.10 -8 4 -6 8.20 11.90 8 4 6 13.40 9.30 8 4 6 -0.70 10.10 -8 -4 -6 7.50 10.70 8 -4 6 -0.80 8.80 8 -4 6 3.20 12.40 -8 4 -7 18.90 11.20 -8 4 -7 25.00 13.00 8 4 7 24.50 11.20 8 4 7 17.30 9.60 8 -4 7 6.90 10.50 -8 -4 -7 6.30 11.80 8 -4 7 -2.80 13.40 -8 4 -8 9.00 12.50 -8 4 -8 -2.70 13.70 8 4 8 19.50 10.90 8 4 8 9.80 11.80 8 -4 8 3.50 11.90 -8 -4 -8 4.90 12.60 8 -4 8 20.10 14.00 8 4 9 16.80 12.30 -8 4 -9 24.30 14.70 8 4 9 -7.10 11.60 -8 4 -9 31.90 13.70 8 -4 9 19.40 13.20 8 -4 9 8.60 16.30 -8 -4 -9 18.00 12.60 -8 5 11 -1.30 17.60 8 5 -11 -2.90 12.80 -8 5 11 3.20 13.20 -8 -5 11 -18.60 14.10 -8 -5 11 -4.30 13.90 -8 5 10 92.99 18.70 -8 5 10 63.59 14.10 8 5 -10 30.10 13.10 -8 -5 10 69.79 15.80 -8 -5 10 66.59 16.50 -8 5 9 168.38 17.50 8 5 -9 175.48 17.40 -8 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7.10 9.50 -11 -4 -1 8.50 8.90 -11 -4 -1 5.40 8.80 11 -4 1 -3.40 8.50 -11 4 -2 40.70 9.90 -11 4 -2 47.70 7.90 11 4 2 41.40 11.00 -11 4 -2 55.89 11.90 11 -4 2 52.29 11.20 -11 -4 -2 50.19 9.90 -11 -4 -2 56.29 10.70 11 4 3 128.59 14.10 -11 4 -3 135.49 15.20 -11 4 -3 130.79 14.40 -11 4 -3 146.09 11.80 -11 -4 -3 127.79 12.00 11 -4 3 154.48 14.20 11 -4 3 119.59 14.20 -11 -4 -3 181.98 15.60 -11 4 -4 89.19 13.80 -11 4 -4 62.49 14.00 11 4 4 101.99 14.30 -11 4 -4 94.59 10.70 11 -4 4 88.19 14.50 -11 -4 -4 85.69 14.00 11 -4 4 91.19 12.20 -11 4 -5 39.60 13.50 11 4 5 25.30 11.30 -11 4 -5 29.50 9.40 -11 4 -5 30.00 12.70 11 -4 5 46.50 11.90 11 -4 5 24.30 14.00 -11 -4 -5 45.00 12.90 -11 4 -6 123.69 17.20 -11 4 -6 123.39 14.20 11 4 6 163.88 16.10 -11 4 -6 125.19 16.80 -11 -4 -6 119.89 16.10 11 -4 6 142.39 15.80 11 -4 6 151.08 18.70 11 4 7 61.09 18.60 11 4 7 59.29 13.70 -11 4 -7 62.79 13.20 -11 4 -7 47.80 14.40 -11 4 -7 43.50 16.00 11 -4 7 58.79 13.60 -11 -4 -7 70.19 15.30 11 -4 7 34.60 16.20 -11 5 10 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3 55.19 12.20 -15 -3 3 82.69 11.80 15 -3 -3 60.09 11.20 -15 -3 3 83.29 14.80 15 3 -2 183.38 17.50 -15 3 2 151.58 15.20 -15 3 2 154.98 15.20 -15 3 2 152.08 16.60 15 -3 -2 179.38 14.50 -15 -3 2 134.79 16.00 -15 -3 2 176.88 14.70 -15 3 1 11.50 12.40 -15 3 1 7.20 11.70 15 3 -1 2.60 11.90 -15 -3 1 -2.90 11.60 -15 -3 1 7.70 9.60 15 -3 -1 -4.00 9.00 -15 3 0 23.30 12.50 -15 3 0 -11.90 11.10 15 3 0 -8.10 11.50 15 -3 0 14.10 9.60 -15 -3 0 20.00 11.00 -15 -3 0 17.30 12.10 -15 3 -1 42.60 12.90 -15 3 -1 59.59 13.80 15 3 1 68.19 13.20 15 -3 1 66.89 11.40 -15 -3 -1 62.69 12.40 -15 -3 -1 85.79 14.30 -15 3 -2 106.79 11.10 -15 3 -2 98.69 15.70 15 3 2 103.29 15.10 -15 3 -2 70.19 14.40 -15 -3 -2 73.99 14.20 -15 -3 -2 67.99 13.80 15 -3 2 99.19 13.80 -15 3 -3 138.99 15.90 -15 3 -3 122.99 17.00 -15 3 -3 149.69 13.00 15 3 3 146.09 16.50 -15 -3 -3 149.19 17.10 15 -3 3 125.09 15.80 -15 -3 -3 134.69 15.40 -15 3 -4 21.70 13.00 15 3 4 5.10 12.50 -15 3 -4 24.70 15.10 -15 3 -4 24.70 9.70 -15 -3 -4 11.80 13.60 15 -3 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3 8.30 10.80 -17 3 7 -7.60 10.80 17 3 -7 -6.60 10.60 -17 3 7 2.50 14.30 -17 -3 7 9.50 15.70 -17 -3 7 -4.30 10.50 -17 3 6 11.60 15.00 -17 3 6 -1.80 11.60 -17 -3 6 11.70 15.70 -17 -3 6 -7.40 10.30 -17 3 5 48.90 15.60 -17 3 5 27.50 11.50 -17 3 5 56.59 13.10 17 -3 -5 34.50 10.50 -17 -3 5 36.40 14.40 -17 -3 5 33.10 11.60 17 3 -4 18.40 13.60 -17 3 4 19.50 11.10 -17 3 4 33.10 13.30 -17 3 4 46.90 15.10 -17 -3 4 11.40 14.90 17 -3 -4 24.70 10.20 -17 -3 4 39.20 11.10 -17 3 3 70.39 13.00 -17 3 3 107.99 17.10 -17 3 3 110.59 16.30 17 3 -3 82.39 16.70 17 -3 -3 102.19 12.70 -17 -3 3 132.69 17.60 -17 -3 3 74.09 13.20 17 3 -2 33.80 14.40 -17 3 2 20.90 11.20 -17 3 2 52.19 14.00 -17 3 2 26.90 14.30 17 -3 -2 44.70 11.20 -17 -3 2 44.00 15.20 -17 -3 2 24.20 11.50 -17 3 1 23.20 13.50 -17 3 1 34.70 13.70 17 3 -1 16.40 13.80 -17 -3 1 20.90 12.20 -17 -3 1 6.80 13.30 17 -3 -1 28.80 10.70 -17 3 0 -20.90 12.50 -17 3 0 -1.10 13.30 17 3 0 1.70 12.90 17 -3 0 -9.10 10.10 -17 -3 0 3.40 12.60 -17 -3 0 2.30 12.80 -17 3 -1 15.20 13.40 17 3 1 3.20 13.20 -17 3 -1 -2.70 13.80 -17 -3 -1 1.40 12.20 17 -3 1 21.90 11.40 -17 -3 -1 9.40 13.70 -17 3 -2 0.30 13.40 17 3 2 8.70 13.70 -17 3 -2 -0.90 13.90 -17 -3 -2 11.90 12.90 -17 -3 -2 -4.80 13.40 17 -3 2 -7.30 11.20 -17 4 5 8.70 15.50 17 4 -5 -10.50 14.80 -17 4 5 -3.30 11.70 -17 4 5 7.50 12.30 -17 -4 5 -20.00 13.70 17 -4 -5 8.20 11.30 -17 -4 5 11.10 12.90 -17 4 4 -32.50 14.80 -17 4 4 9.60 12.60 -17 4 4 20.90 12.80 17 4 -4 -1.10 14.90 -17 -4 4 -12.50 14.00 17 -4 -4 3.90 11.00 -17 -4 4 -10.90 11.70 -17 4 3 20.10 15.30 -17 4 3 13.40 12.40 17 4 -3 -3.00 13.50 -17 4 3 25.10 12.50 -17 -4 3 6.90 14.40 17 -4 -3 7.00 11.50 -17 -4 3 13.50 12.70 -17 4 2 43.60 15.70 -17 4 2 0.40 13.00 17 4 -2 10.70 14.40 -17 4 2 5.30 11.90 17 -4 -2 10.60 11.60 -17 -4 2 27.30 14.70 -17 -4 2 13.80 13.20 17 4 -1 17.60 13.40 -17 4 1 24.40 15.20 -17 4 1 7.00 13.10 -17 -4 1 -0.70 12.80 17 -4 -1 19.60 12.10 -17 -4 1 25.60 14.40 -17 4 0 8.60 14.10 -17 4 0 12.50 14.00 17 4 0 5.70 14.10 -17 -4 0 6.90 12.80 -17 -4 0 9.40 13.20 17 -4 0 3.40 12.10 -18 0 8 14.30 14.10 -18 0 8 29.20 14.30 -18 0 7 -13.40 13.50 -18 0 7 20.30 14.20 -18 0 6 194.88 20.30 -18 0 6 199.38 19.10 -18 0 5 -13.00 14.00 -18 0 5 -5.90 12.40 -18 0 4 -3.90 11.80 -18 0 4 21.20 14.90 -18 0 3 -3.50 12.90 -18 0 3 -0.40 12.50 -18 0 2 -4.30 8.00 -18 0 2 1.20 13.00 -18 0 1 -3.40 13.00 -18 0 1 0.60 8.30 -18 0 0 38.40 9.90 -18 0 0 4.90 14.10 -18 0 -1 4.50 14.20 -18 0 -1 -10.50 9.60 -18 0 -2 -7.90 10.40 -18 0 -2 -7.50 13.50 -18 1 7 -16.70 13.40 -18 1 7 28.00 14.50 -18 -1 7 -16.70 13.90 -18 -1 7 13.80 13.20 -18 1 6 -3.60 13.80 -18 1 6 1.00 13.10 -18 -1 6 12.10 12.80 -18 -1 6 8.50 15.00 -18 1 5 3.90 13.90 -18 1 5 -17.80 11.80 -18 -1 5 18.50 12.40 -18 -1 5 -0.90 14.60 -18 1 4 64.09 14.50 -18 1 4 52.39 14.20 -18 -1 4 59.99 10.20 -18 -1 4 74.29 17.30 -18 1 3 22.80 13.90 -18 1 3 13.70 12.80 -18 -1 3 25.00 9.00 -18 -1 3 16.60 13.60 -18 1 2 10.40 12.60 -18 1 2 -2.10 12.80 -18 -1 2 -5.40 14.60 -18 -1 2 8.20 8.70 -18 1 1 11.50 14.00 -18 -1 1 18.70 9.60 -18 -1 1 -7.80 13.20 -18 1 0 -8.10 13.00 -18 1 0 14.40 14.10 -18 -1 0 -15.10 13.30 -18 -1 0 10.10 9.90 -18 1 -1 -26.10 14.50 18 1 1 -1.20 12.90 -18 1 -1 7.20 8.80 -18 -1 -1 0.00 13.90 -18 -1 -1 6.80 10.60 -18 1 -2 10.10 15.30 -18 1 -2 -4.10 9.70 18 1 2 4.20 13.10 -18 -1 -2 -0.30 11.90 -18 -1 -2 13.40 13.70 -18 2 7 22.60 15.80 -18 2 7 22.10 13.10 -18 -2 7 10.70 14.70 -18 -2 7 10.60 15.40 -18 2 6 19.30 15.70 -18 2 6 19.90 12.70 -18 -2 6 21.40 14.50 -18 -2 6 17.90 9.90 -18 2 5 12.90 13.10 -18 2 5 -10.60 13.60 -18 -2 5 -14.80 13.30 -18 -2 5 26.30 9.90 -18 2 4 4.90 12.80 -18 2 4 48.30 14.90 -18 -2 4 18.50 14.70 -18 -2 4 5.10 10.10 -18 2 3 3.10 13.10 -18 2 3 30.30 13.90 -18 -2 3 10.00 14.90 -18 -2 3 3.20 9.80 -18 2 2 2.00 12.80 18 2 -2 -8.50 13.60 -18 2 2 6.10 13.70 -18 -2 2 7.20 9.90 -18 -2 2 22.40 15.40 18 2 -1 20.50 14.50 -18 2 1 12.70 14.70 -18 2 1 6.20 13.40 -18 -2 1 -1.60 14.40 -18 -2 1 4.40 10.70 18 2 0 17.60 14.30 -18 2 0 31.70 13.40 -18 2 0 18.90 14.40 -18 -2 0 31.50 14.40 -18 -2 0 19.80 11.90 -18 2 -1 -1.80 14.20 18 2 1 15.70 14.30 -18 -2 -1 6.50 11.50 -18 -2 -1 8.50 14.20 -18 3 5 2.80 12.80 -18 3 5 -3.20 15.00 -18 -3 5 19.40 15.80 -18 -3 5 25.30 11.30 -18 3 4 62.59 16.50 -18 3 4 41.00 14.20 -18 -3 4 31.00 15.70 -18 -3 4 41.80 12.10 18 3 -3 -8.60 14.10 -18 3 3 -12.70 12.70 -18 3 3 -6.80 14.00 -18 -3 3 -10.60 11.30 18 -3 -3 -8.10 10.80 -18 -3 3 12.00 14.70 -18 3 2 42.40 15.50 -18 3 2 0.20 11.30 18 3 -2 3.20 13.90 -18 3 2 9.40 13.50 -18 -3 2 15.70 14.80 18 -3 -2 17.70 10.80 -18 -3 2 9.80 12.10 18 3 -1 17.60 15.10 -18 3 1 -13.50 13.70 -18 3 1 3.50 13.70 -18 -3 1 18.40 12.30 -18 -3 1 16.40 14.20 18 -3 -1 1.70 10.60 -18 3 0 0.10 13.70 18 3 0 -0.30 14.40 -18 3 0 -10.10 13.80 18 -3 0 20.20 11.30 -18 -3 0 44.00 15.00 -18 -3 0 18.40 12.90 -19 0 6 62.99 15.80 -19 0 6 70.09 16.20 -19 0 5 3.00 15.30 -19 0 5 -7.20 12.50 -19 0 4 63.59 16.50 -19 0 3 -11.20 13.20 -19 0 2 11.80 14.10 -19 0 1 -1.60 10.60 -19 0 1 -1.70 14.20 -19 0 0 3.00 14.80 -19 0 0 19.40 9.90 -19 1 5 60.99 15.90 -19 1 5 23.60 14.30 -19 -1 5 53.19 16.70 -19 1 4 4.30 12.80 -19 1 4 -20.30 13.50 -19 -1 4 7.40 15.80 -19 1 3 -6.30 13.60 -19 1 3 -9.60 12.90 -19 -1 3 11.30 15.10 -19 -1 3 5.10 9.60 -19 1 2 -31.40 13.30 -19 -1 2 12.90 9.70 -19 -1 2 -3.40 14.60 -19 1 1 -31.10 13.50 -19 -1 1 23.00 14.60 -19 -1 1 1.90 10.30 -19 1 0 8.50 15.30 -19 -1 0 6.30 13.90 -19 -1 0 -3.50 9.90 -19 2 4 -28.60 14.20 -19 2 4 4.40 13.80 -19 -2 4 16.30 10.90 -19 -2 4 19.50 16.00 -19 2 3 15.70 13.90 -19 2 3 -4.90 13.50 -19 -2 3 5.30 10.60 -19 -2 3 0.90 15.40 -19 2 2 21.30 14.40 -19 2 2 -6.80 13.10 -19 -2 2 5.30 14.50 -19 -2 2 -7.10 10.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 39388 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.11012(7) 0.68032(15) 0.70004(10) 0.0197(3) Uani 1 1 d . . . . . O2 O 0.00538(7) 0.75961(16) 0.47933(10) 0.0219(3) Uani 1 1 d . . . . . N1 N 0.22759(9) 0.71986(19) 0.62190(13) 0.0193(4) Uani 1 1 d . . . . . C1 C 0.14086(10) 0.6635(2) 0.59377(15) 0.0189(4) Uani 1 1 d . . . . . H1 H 0.135725 0.537359 0.564203 0.023 Uiso 1 1 calc R U . . . C2 C 0.02129(11) 0.6438(2) 0.67679(16) 0.0211(4) Uani 1 1 d . . . . . H2A H 0.000109 0.656284 0.750165 0.025 Uiso 1 1 calc R U . . . H2B H 0.010942 0.519173 0.648427 0.025 Uiso 1 1 calc R U . . . C3 C -0.02499(11) 0.7715(2) 0.58597(16) 0.0219(4) Uani 1 1 d . . . . . H3A H -0.085808 0.743234 0.569830 0.026 Uiso 1 1 calc R U . . . H3B H -0.017572 0.895436 0.616620 0.026 Uiso 1 1 calc R U . . . C4 C 0.09380(10) 0.7920(2) 0.50258(16) 0.0210(4) Uani 1 1 d . . . . . H4A H 0.104981 0.916584 0.530776 0.025 Uiso 1 1 calc R U . . . H4B H 0.114611 0.778876 0.428968 0.025 Uiso 1 1 calc R U . . . C5 C 0.28182(11) 0.6431(2) 0.57239(15) 0.0167(4) Uani 1 1 d . . . . . C6 C 0.26429(10) 0.4837(2) 0.49221(15) 0.0166(4) Uani 1 1 d . . . . . C7 C 0.22902(11) 0.5019(2) 0.37322(16) 0.0201(4) Uani 1 1 d . . . . . H7 H 0.215605 0.617524 0.340658 0.024 Uiso 1 1 calc R U . . . C8 C 0.21341(11) 0.3511(3) 0.30200(16) 0.0243(5) Uani 1 1 d . . . . . H8 H 0.189828 0.364243 0.220719 0.029 Uiso 1 1 calc R U . . . C9 C 0.23201(11) 0.1821(2) 0.34881(17) 0.0255(5) Uani 1 1 d . . . . . H9 H 0.220299 0.079310 0.300073 0.031 Uiso 1 1 calc R U . . . C10 C 0.26771(11) 0.1630(2) 0.46675(17) 0.0243(5) Uani 1 1 d . . . . . H10 H 0.280867 0.046864 0.498767 0.029 Uiso 1 1 calc R U . . . C11 C 0.28440(11) 0.3127(2) 0.53850(16) 0.0193(4) Uani 1 1 d . . . . . H11 H 0.309539 0.298943 0.619226 0.023 Uiso 1 1 calc R U . . . C12 C 0.36891(11) 0.7171(2) 0.59686(15) 0.0166(4) Uani 1 1 d . . . . . C13 C 0.42454(11) 0.6798(2) 0.52398(16) 0.0190(4) Uani 1 1 d . . . . . H13 H 0.408036 0.600470 0.459554 0.023 Uiso 1 1 calc R U . . . C14 C 0.50378(11) 0.7571(2) 0.54428(16) 0.0231(4) Uani 1 1 d . . . . . H14 H 0.540920 0.731550 0.493315 0.028 Uiso 1 1 calc R U . . . C15 C 0.52899(12) 0.8716(2) 0.63864(17) 0.0230(4) Uani 1 1 d . . . . . H15 H 0.583421 0.924000 0.652864 0.028 Uiso 1 1 calc R U . . . C16 C 0.47428(12) 0.9091(3) 0.71206(17) 0.0256(5) Uani 1 1 d . . . . . H16 H 0.491596 0.986800 0.777172 0.031 Uiso 1 1 calc R U . . . C17 C 0.39483(11) 0.8347(2) 0.69161(16) 0.0229(4) Uani 1 1 d . . . . . H17 H 0.357534 0.863064 0.741846 0.027 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 O1 0.0187(7) 0.0255(7) 0.0151(7) -0.0014(5) 0.0041(5) 0.0016(5) O2 0.0190(7) 0.0298(7) 0.0163(7) 0.0001(6) 0.0024(5) 0.0013(6) N1 0.0190(8) 0.0211(8) 0.0169(8) -0.0006(7) 0.0015(7) 0.0016(7) C1 0.0197(10) 0.0211(10) 0.0164(10) -0.0030(8) 0.0050(8) 0.0001(8) C2 0.0179(10) 0.0263(10) 0.0199(10) 0.0004(8) 0.0061(8) -0.0009(8) C3 0.0205(10) 0.0251(10) 0.0211(11) -0.0025(8) 0.0063(8) 0.0024(8) C4 0.0168(10) 0.0273(11) 0.0184(10) 0.0002(8) 0.0025(8) -0.0007(8) C5 0.0210(10) 0.0173(9) 0.0109(9) 0.0028(7) 0.0017(8) 0.0023(8) C6 0.0154(10) 0.0191(10) 0.0166(10) 0.0002(7) 0.0062(8) -0.0001(7) C7 0.0198(10) 0.0217(10) 0.0197(11) 0.0018(8) 0.0062(8) 0.0023(8) C8 0.0225(11) 0.0347(12) 0.0159(10) -0.0054(9) 0.0045(8) -0.0003(9) C9 0.0221(10) 0.0256(11) 0.0306(12) -0.0133(9) 0.0100(9) -0.0043(9) C10 0.0230(11) 0.0177(10) 0.0340(12) 0.0012(9) 0.0102(9) -0.0006(8) C11 0.0179(10) 0.0215(10) 0.0190(10) 0.0025(8) 0.0049(8) 0.0016(8) C12 0.0184(9) 0.0146(9) 0.0158(10) 0.0032(7) 0.0009(8) 0.0036(7) C13 0.0223(10) 0.0165(9) 0.0176(10) -0.0011(8) 0.0027(8) 0.0008(8) C14 0.0233(11) 0.0232(10) 0.0249(11) 0.0043(9) 0.0096(9) 0.0017(8) C15 0.0194(10) 0.0203(10) 0.0279(11) 0.0025(8) 0.0013(9) -0.0021(8) C16 0.0255(11) 0.0266(11) 0.0228(11) -0.0082(9) 0.0007(9) -0.0009(9) C17 0.0214(10) 0.0271(11) 0.0203(10) -0.0035(9) 0.0049(8) 0.0012(8) 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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 1.00 1.00 0.0230 0.00 1.00 -1.00 0.0430 0.00 1.00 0.00 0.0300 1.00 -1.00 -1.00 0.0630 1.00 1.00 -1.00 0.0500 -2.00 -2.00 -1.00 0.0310 2.00 0.00 1.00 0.0200 -2.00 0.00 -1.00 0.0620 -2.00 2.00 1.00 0.0310 -2.00 0.00 1.00 0.0270 1.00 0.00 -1.00 0.0760 -1.00 0.00 2.00 0.0100 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 C1 O1 C2 109.70(13) . . ? C4 O2 C3 109.87(13) . . ? C5 N1 C1 119.83(15) . . ? O1 C1 N1 106.13(13) . . ? O1 C1 C4 109.51(14) . . ? N1 C1 C4 107.58(14) . . ? O1 C1 H1 111.1 . . ? N1 C1 H1 111.1 . . ? C4 C1 H1 111.1 . . ? O1 C2 C3 110.39(14) . . ? O1 C2 H2A 109.6 . . ? C3 C2 H2A 109.6 . . ? O1 C2 H2B 109.6 . . ? C3 C2 H2B 109.6 . . ? H2A C2 H2B 108.1 . . ? O2 C3 C2 111.04(14) . . ? O2 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? O2 C3 H3B 109.4 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? O2 C4 C1 111.57(14) . . ? O2 C4 H4A 109.3 . . ? C1 C4 H4A 109.3 . . ? O2 C4 H4B 109.3 . . ? C1 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? N1 C5 C12 117.49(15) . . ? N1 C5 C6 124.97(16) . . ? C12 C5 C6 117.54(15) . . ? C7 C6 C11 119.22(16) . . ? C7 C6 C5 121.83(15) . . ? C11 C6 C5 118.95(15) . . ? C8 C7 C6 120.12(17) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C9 C8 C7 120.35(17) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C8 C9 C10 119.89(17) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C9 C10 C11 120.26(17) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C10 C11 C6 120.14(17) . . ? C10 C11 H11 119.9 . . ? C6 C11 H11 119.9 . . ? C13 C12 C17 118.54(16) . . ? C13 C12 C5 121.38(15) . . ? C17 C12 C5 120.00(16) . . ? C14 C13 C12 120.75(17) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C15 C14 C13 120.23(18) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 119.52(17) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C17 C16 C15 120.67(18) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C12 120.28(17) . . ? C16 C17 H17 119.9 . . ? C12 C17 H17 119.9 . . ? 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 O1 C1 1.434(2) . ? O1 C2 1.439(2) . ? O2 C4 1.427(2) . ? O2 C3 1.432(2) . ? N1 C5 1.284(2) . ? N1 C1 1.442(2) . ? C1 C4 1.516(2) . ? C1 H1 1.0000 . ? C2 C3 1.504(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C12 1.491(2) . ? C5 C6 1.503(2) . ? C6 C7 1.392(2) . ? C6 C11 1.397(2) . ? C7 C8 1.390(2) . ? C7 H7 0.9500 . ? C8 C9 1.382(3) . ? C8 H8 0.9500 . ? C9 C10 1.383(3) . ? C9 H9 0.9500 . ? C10 C11 1.388(2) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.391(2) . ? C12 C17 1.404(2) . ? C13 C14 1.386(2) . ? C13 H13 0.9500 . ? C14 C15 1.385(3) . ? C14 H14 0.9500 . ? C15 C16 1.384(3) . ? C15 H15 0.9500 . ? C16 C17 1.380(2) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? 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 C2 O1 C1 N1 174.21(12) . . . . ? C2 O1 C1 C4 58.35(17) . . . . ? C5 N1 C1 O1 145.11(15) . . . . ? C5 N1 C1 C4 -97.73(18) . . . . ? C1 O1 C2 C3 -58.87(18) . . . . ? C4 O2 C3 C2 -56.45(18) . . . . ? O1 C2 C3 O2 58.02(19) . . . . ? C3 O2 C4 C1 56.77(18) . . . . ? O1 C1 C4 O2 -58.19(18) . . . . ? N1 C1 C4 O2 -173.12(14) . . . . ? C1 N1 C5 C12 174.83(14) . . . . ? C1 N1 C5 C6 -5.5(3) . . . . ? N1 C5 C6 C7 83.6(2) . . . . ? C12 C5 C6 C7 -96.8(2) . . . . ? N1 C5 C6 C11 -96.8(2) . . . . ? C12 C5 C6 C11 82.9(2) . . . . ? C11 C6 C7 C8 0.6(3) . . . . ? C5 C6 C7 C8 -179.72(16) . . . . ? C6 C7 C8 C9 0.6(3) . . . . ? C7 C8 C9 C10 -1.1(3) . . . . ? C8 C9 C10 C11 0.5(3) . . . . ? C9 C10 C11 C6 0.8(3) . . . . ? C7 C6 C11 C10 -1.3(3) . . . . ? C5 C6 C11 C10 179.04(16) . . . . ? N1 C5 C12 C13 -161.19(16) . . . . ? C6 C5 C12 C13 19.1(2) . . . . ? N1 C5 C12 C17 15.5(2) . . . . ? C6 C5 C12 C17 -164.24(15) . . . . ? C17 C12 C13 C14 -0.1(2) . . . . ? C5 C12 C13 C14 176.59(15) . . . . ? C12 C13 C14 C15 0.7(3) . . . . ? C13 C14 C15 C16 -0.4(3) . . . . ? C14 C15 C16 C17 -0.5(3) . . . . ? C15 C16 C17 C12 1.1(3) . . . . ? C13 C12 C17 C16 -0.8(3) . . . . ? C5 C12 C17 C16 -177.53(16) . . . . ?