#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:12:25 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242480 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132506.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_4132506 loop_ _publ_author_name 'Bowring, Miriam A.' 'Bradshaw, Liam R.' 'Parada, Giovanny A.' 'Pollock, Timothy P.' 'Fern\'andez-Ter\'an, Ricardo J' 'Kolmar, Scott S.' 'Mercado, Brandon Q.' 'Schlenker, Cody W.' 'Gamelin, Daniel R.' 'Mayer, James M.' _publ_section_title ; Activationless Multiple-Site Concerted Proton-Electron Tunneling. ; _journal_issue 24 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 7449 _journal_page_last 7452 _journal_paper_doi 10.1021/jacs.8b04455 _journal_volume 140 _journal_year 2018 _chemical_absolute_configuration unk _chemical_formula_moiety 'C26 H19 N O' _chemical_formula_sum 'C26 H19 N O' _chemical_formula_weight 361.42 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary SHELXT _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.7003(8) _cell_length_b 12.0897(6) _cell_length_c 8.2601(4) _cell_measurement_reflns_used 8953 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 66.2740 _cell_measurement_theta_min 3.6270 _cell_volume 1767.59(15) _computing_cell_refinement 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_molecular_graphics ; Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., OLEX2: A complete structure solution, refinement and analysis program (2009). J. Appl. Cryst., 42, 339-341. ; _computing_publication_material 'CIFTAB-2014/2 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 93(2) _diffrn_detector_area_resol_mean 22.2 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Rigaku Saturn 944+ CCD' _diffrn_measurement_method \w _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1761 _diffrn_reflns_av_unetI/netI 0.0535 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 59401 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.380 _diffrn_reflns_theta_max 67.380 _diffrn_reflns_theta_min 3.656 _diffrn_source 'microfocus rotating anode' _exptl_absorpt_coefficient_mu 0.640 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40060 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; 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. ; _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.358 _exptl_crystal_description Plate _exptl_crystal_F_000 760 _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.218 _refine_diff_density_min -0.234 _refine_diff_density_rms 0.050 _refine_ls_abs_structure_details ; Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.1(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 257 _refine_ls_number_reflns 3153 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.157 _refine_ls_R_factor_all 0.0772 _refine_ls_R_factor_gt 0.0679 _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^)+(0.0732P)^2^+0.5042P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1546 _refine_ls_wR_factor_ref 0.1598 _reflns_Friedel_coverage 0.850 _reflns_Friedel_fraction_full 0.986 _reflns_Friedel_fraction_max 0.986 _reflns_number_gt 2806 _reflns_number_total 3153 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04455_si_002.cif _cod_data_source_block 007b-17020 _cod_database_code 4132506 _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_min 0.975 _shelx_estimated_absorpt_t_max 0.994 _shelx_res_file ; 007b-17020.res created by SHELXL-2014/7 TITL 007b-17020 CELL 1.54184 17.7003 12.0897 8.2601 90 90 90 ZERR 4 0.0008 0.0006 0.0004 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC C H N O UNIT 104 76 4 4 DFIX 1 O1 H1 L.S. 10 SIZE 0.04 0.04 0.01 TEMP -180 HTAB O1 N1 MORE -1 CONF BOND $H ACTA WGHT 0.073200 0.504200 FVAR 0.54028 O1 4 0.586065 0.301442 0.684182 11.00000 0.02918 0.03244 = 0.05154 0.00918 0.00447 -0.00149 H1 2 0.636279 0.265614 0.713494 11.00000 0.07248 N1 3 0.726884 0.251818 0.698399 11.00000 0.03073 0.02478 = 0.03726 -0.00205 -0.00250 -0.00144 C1 1 0.606263 0.383357 0.576997 11.00000 0.02960 0.02401 = 0.03513 -0.00064 0.00327 -0.00024 C2 1 0.548468 0.446323 0.511400 11.00000 0.02342 0.03312 = 0.04674 -0.00204 0.00098 -0.00270 AFIX 43 H2 2 0.497589 0.431980 0.541406 11.00000 -1.20000 AFIX 0 C3 1 0.564565 0.530343 0.401942 11.00000 0.03055 0.02704 = 0.03855 -0.00428 -0.00184 0.00098 AFIX 43 H3 2 0.524359 0.571823 0.355914 11.00000 -1.20000 AFIX 0 C4 1 0.638813 0.554647 0.358704 11.00000 0.02165 0.02415 = 0.03346 -0.00395 -0.00065 -0.00285 C5 1 0.696188 0.489687 0.424990 11.00000 0.02056 0.02353 = 0.03653 -0.00768 -0.00199 -0.00178 AFIX 43 H5 2 0.746899 0.504731 0.394429 11.00000 -1.20000 AFIX 0 C6 1 0.682627 0.403205 0.534613 11.00000 0.02059 0.01841 = 0.04086 -0.00684 -0.00081 -0.00078 C7 1 0.745857 0.335605 0.598402 11.00000 0.02737 0.02100 = 0.03573 -0.00396 -0.00279 0.00039 C8 1 0.822142 0.354664 0.558976 11.00000 0.02889 0.02349 = 0.04002 -0.00050 0.00285 0.00067 AFIX 43 H8 2 0.835405 0.413961 0.489064 11.00000 -1.20000 AFIX 0 C9 1 0.877758 0.286836 0.622282 11.00000 0.02401 0.03488 = 0.04484 -0.00690 -0.00388 0.00259 AFIX 43 H9 2 0.929377 0.299247 0.596548 11.00000 -1.20000 AFIX 0 C10 1 0.857138 0.200131 0.724208 11.00000 0.03540 0.02824 = 0.04619 -0.00301 -0.00744 0.00394 AFIX 43 H10 2 0.894014 0.151354 0.767644 11.00000 -1.20000 AFIX 0 C11 1 0.781990 0.187348 0.759918 11.00000 0.03427 0.02532 = 0.04084 -0.00127 -0.00672 -0.00142 AFIX 43 H11 2 0.767957 0.129756 0.832153 11.00000 -1.20000 AFIX 0 C12 1 0.657598 0.648288 0.241370 11.00000 0.02685 0.02644 = 0.04086 0.00065 -0.00177 -0.00266 AFIX 23 H12A 2 0.693427 0.620864 0.158550 11.00000 -1.20000 H12B 2 0.610902 0.671951 0.185221 11.00000 -1.20000 AFIX 0 C13 1 0.692286 0.747258 0.328118 11.00000 0.02354 0.01879 = 0.03817 0.00468 -0.00043 0.00014 C14 1 0.771347 0.756675 0.342536 11.00000 0.02301 0.02561 = 0.03654 0.00478 -0.00108 -0.00094 C15 1 0.824186 0.682351 0.269705 11.00000 0.02790 0.02411 = 0.03681 0.00194 0.00207 -0.00229 AFIX 43 H15 2 0.805724 0.623025 0.205497 11.00000 -1.20000 AFIX 0 C16 1 0.900602 0.694010 0.289616 11.00000 0.03156 0.03116 = 0.03944 0.00034 0.00795 0.00451 AFIX 43 H16 2 0.933895 0.642931 0.239134 11.00000 -1.20000 AFIX 0 C17 1 0.930600 0.780915 0.384154 11.00000 0.02431 0.03486 = 0.04223 0.00415 0.00255 -0.00336 AFIX 43 H17 2 0.983649 0.787901 0.398303 11.00000 -1.20000 AFIX 0 C18 1 0.882494 0.854751 0.454954 11.00000 0.02115 0.02593 = 0.04100 0.00209 -0.00189 -0.00275 AFIX 43 H18 2 0.902749 0.913275 0.518248 11.00000 -1.20000 AFIX 0 C19 1 0.802893 0.846279 0.436372 11.00000 0.02507 0.02357 = 0.03615 0.00262 0.00034 -0.00005 C20 1 0.755051 0.922558 0.510928 11.00000 0.02810 0.01936 = 0.03695 0.00038 -0.00303 -0.00235 AFIX 43 H20 2 0.776206 0.979973 0.575043 11.00000 -1.20000 AFIX 0 C21 1 0.676387 0.916209 0.493158 11.00000 0.02312 0.02414 = 0.03668 0.00115 -0.00107 -0.00098 C22 1 0.628263 0.995430 0.567989 11.00000 0.02211 0.02246 = 0.04673 -0.00001 -0.00399 0.00053 AFIX 43 H22 2 0.649870 1.053009 0.631088 11.00000 -1.20000 AFIX 0 C23 1 0.551727 0.990264 0.550842 11.00000 0.03096 0.03071 = 0.04864 0.00050 0.00022 0.00761 AFIX 43 H23 2 0.520148 1.042996 0.602722 11.00000 -1.20000 AFIX 0 C24 1 0.519806 0.904752 0.454118 11.00000 0.02640 0.03042 = 0.04788 0.00222 -0.00178 0.00090 AFIX 43 H24 2 0.466580 0.902339 0.439763 11.00000 -1.20000 AFIX 0 C25 1 0.563255 0.826623 0.381877 11.00000 0.02273 0.02657 = 0.04326 0.00197 -0.00382 -0.00333 AFIX 43 H25 2 0.539939 0.770319 0.319105 11.00000 -1.20000 AFIX 0 C26 1 0.644033 0.827785 0.398919 11.00000 0.02613 0.02219 = 0.03230 0.00563 0.00033 -0.00025 HKLF 4 REM 007b-17020 REM R1 = 0.0679 for 2806 Fo > 4sig(Fo) and 0.0772 for all 3153 data REM 257 parameters refined using 2 restraints END WGHT 0.0732 0.5042 REM Highest difference peak 0.218, deepest hole -0.234, 1-sigma level 0.050 Q1 1 0.7355 0.7814 0.2618 11.00000 0.05 0.22 Q2 1 0.6856 0.2611 0.7617 11.00000 0.05 0.19 Q3 1 0.4898 0.4131 0.6230 11.00000 0.05 0.19 Q4 1 0.5094 0.6820 0.1785 11.00000 0.05 0.19 Q5 1 0.5334 0.5969 0.2477 11.00000 0.05 0.18 Q6 1 0.7749 0.7347 0.1580 11.00000 0.05 0.17 Q7 1 0.6486 0.3181 0.8377 11.00000 0.05 0.17 Q8 1 0.8407 0.8354 0.4954 11.00000 0.05 0.17 Q9 1 0.5925 0.9767 0.5111 11.00000 0.05 0.17 Q10 1 0.6047 0.8343 0.3340 11.00000 0.05 0.17 Q11 1 0.8638 0.7091 0.2241 11.00000 0.05 0.17 Q12 1 0.8481 0.4196 0.3887 11.00000 0.05 0.17 Q13 1 0.7025 0.1622 0.9158 11.00000 0.05 0.17 Q14 1 0.7476 0.4666 0.3167 11.00000 0.05 0.16 Q15 1 0.6529 0.2408 0.8895 11.00000 0.05 0.16 Q16 1 0.5303 0.3030 0.6288 11.00000 0.05 0.16 Q17 1 0.4437 0.8417 0.5096 11.00000 0.05 0.16 Q18 1 0.4544 0.8616 0.6206 11.00000 0.05 0.15 Q19 1 0.7290 0.7512 0.4071 11.00000 0.05 0.15 Q20 1 0.6486 0.3834 0.6132 11.00000 0.05 0.15 ; _shelx_res_checksum 41136 _shelx_hkl_file ; 0 0 -9 1.09 5.98 0 0 -9 -7.46 7.77 0 0 -9 11.38 10.27 0 0 -9 11.84 6.95 0 0 -8 6.14 10.00 0 0 -8 4.70 8.52 0 0 -8 3.87 8.78 0 0 -8 4.74 8.60 0 0 -8 18.96 8.95 0 0 -7 24.99 13.48 0 0 -7 10.45 8.54 0 0 -7 25.56 10.63 0 0 -7 -6.92 7.71 0 0 -7 7.45 7.98 0 0 -7 20.56 33.72 0 0 -7 11.57 11.19 0 0 -7 26.50 16.72 0 0 -6 457.65 43.17 0 0 -6 448.27 75.26 0 0 -6 469.41 77.09 0 0 -6 456.43 42.82 0 0 -6 439.00 75.15 0 0 -6 441.26 73.46 0 0 -6 358.72 40.80 0 0 -6 369.08 75.54 0 0 -6 490.50 76.56 0 0 -5 -15.97 14.45 0 0 -5 -0.42 4.29 0 0 -5 -1.40 12.94 0 0 -5 5.68 7.82 0 0 -5 12.42 16.54 0 0 -5 2.92 12.49 0 0 -5 -8.41 9.24 0 0 -5 8.20 9.38 0 0 -5 -3.32 10.65 0 0 -5 7.77 7.37 0 0 -5 -1.21 8.08 0 0 -5 4.16 10.81 0 0 -5 -0.08 11.30 0 0 -5 14.48 10.91 0 0 -5 -3.42 6.91 0 0 -4 24.68 13.90 0 0 -4 4.62 11.10 0 0 -4 1.56 6.50 0 0 -4 28.91 20.91 0 0 -4 5.93 7.07 0 0 -4 12.95 11.00 0 0 -4 15.54 16.52 0 0 -4 30.08 14.49 0 0 -4 5.56 10.84 0 0 -4 35.00 18.40 0 0 -3 1.09 7.86 0 0 -3 -7.10 13.63 0 0 -3 5.09 8.73 0 0 -3 -8.52 7.78 0 0 -3 11.30 10.07 0 0 -3 10.40 12.29 0 0 -2 975.00 61.29 0 0 -2 1121.18 63.34 0 0 -2 1100.15 62.39 0 0 -2 1084.93 61.08 0 0 -2 1103.65 63.62 0 0 -2 1058.36 59.45 0 0 -1 5.14 5.76 0 0 -1 -2.98 3.54 0 0 -1 -3.32 4.94 0 0 -1 3.90 6.74 0 0 -1 -0.23 3.83 0 0 -1 -1.41 3.58 0 0 1 -3.31 4.98 0 0 1 -3.21 4.32 0 0 1 4.48 3.11 0 0 1 0.36 4.70 0 0 1 1.68 3.11 0 0 2 1138.32 62.51 0 0 2 1021.43 61.48 0 0 2 1068.64 61.32 0 0 2 1072.06 65.28 0 0 2 1033.27 62.61 0 0 3 0.07 11.13 0 0 3 -3.34 7.96 0 0 3 1.32 8.86 0 0 3 -6.15 14.40 0 0 3 5.88 9.00 0 0 4 21.35 16.10 0 0 4 17.05 10.16 0 0 4 26.37 15.04 0 0 4 30.57 23.70 0 0 5 -9.31 16.67 0 0 5 19.11 13.01 0 0 5 -4.15 11.14 0 0 5 -3.82 6.54 0 0 5 2.69 12.64 0 0 5 -4.44 11.66 0 0 6 468.39 49.32 0 0 6 515.07 91.02 0 0 6 456.22 86.11 0 0 6 399.48 79.13 0 0 6 475.56 84.32 0 0 7 0.91 13.97 0 0 7 -15.45 16.26 0 0 7 9.57 12.12 0 0 8 -0.56 8.97 0 0 8 6.06 7.92 0 0 9 27.12 11.05 0 0 9 13.69 9.37 0 0 9 -3.66 7.89 0 1 -9 12.72 9.05 0 1 -9 0.34 5.43 0 -1 -9 -5.10 5.44 0 1 -9 6.06 8.53 0 -1 -9 0.01 7.58 0 -1 -9 1.89 4.31 0 1 -9 -5.22 10.41 0 -1 -9 3.57 4.52 0 -1 -8 13.21 11.66 0 1 -8 16.91 10.03 0 1 -8 12.61 6.89 0 -1 -8 22.32 12.43 0 -1 -8 4.31 9.66 0 1 -8 13.60 7.83 0 1 -8 18.10 12.38 0 -1 -8 -9.49 12.25 0 1 -8 20.87 15.11 0 -1 -8 20.19 12.85 0 -1 -7 31.39 30.21 0 1 -7 -0.43 7.29 0 -1 -7 -0.40 7.85 0 -1 -7 18.15 11.21 0 -1 -7 33.79 12.61 0 1 -7 4.19 9.14 0 1 -7 -19.93 14.90 0 1 -7 30.68 37.35 0 1 -7 -11.98 10.53 0 -1 -7 16.32 12.11 0 -1 -7 3.06 7.52 0 1 -7 5.70 8.01 0 1 -7 3.63 7.27 0 1 -7 -5.30 11.46 0 -1 -7 4.26 5.48 0 1 -6 52.77 17.08 0 1 -6 36.87 14.56 0 1 -6 21.36 11.91 0 1 -6 29.60 15.13 0 -1 -6 52.85 16.33 0 -1 -6 37.05 21.24 0 -1 -6 45.75 27.12 0 -1 -6 50.15 13.30 0 1 -6 41.92 14.64 0 1 -6 48.40 27.46 0 1 -6 22.18 10.87 0 1 -6 67.22 33.59 0 -1 -6 54.77 26.15 0 -1 -6 46.60 16.59 0 -1 -6 11.20 10.46 0 -1 -6 38.60 16.89 0 -1 -6 56.45 30.19 0 -1 -6 21.47 15.58 0 1 -6 50.02 29.46 0 1 -6 55.12 32.12 0 -1 -6 65.23 38.19 0 -1 -6 31.62 11.34 0 1 -6 19.85 18.70 0 1 -6 54.13 30.24 0 -1 -6 36.86 18.81 0 1 -6 61.77 31.38 0 -1 -6 31.62 14.48 0 1 -6 60.14 16.43 0 -1 -5 10.77 19.36 0 1 -5 3.55 4.06 0 -1 -5 -5.79 5.69 0 1 -5 -3.97 15.80 0 1 -5 -0.10 6.55 0 1 -5 -0.68 15.78 0 1 -5 -0.14 7.75 0 -1 -5 -7.00 10.63 0 1 -5 -4.04 14.65 0 1 -5 -2.99 8.83 0 -1 -5 1.47 11.77 0 1 -5 6.52 9.48 0 1 -5 5.19 8.24 0 1 -5 7.37 6.13 0 1 -5 1.77 10.37 0 1 -5 -7.40 12.42 0 -1 -5 7.00 6.65 0 1 -5 8.50 13.89 0 -1 -5 -5.48 4.42 0 -1 -5 -4.61 8.06 0 -1 -5 4.86 13.95 0 -1 -5 9.27 11.44 0 -1 -5 -8.35 5.71 0 -1 -5 11.53 11.83 0 -1 -5 -1.19 5.01 0 1 -5 7.85 7.61 0 -1 -5 -6.10 9.60 0 -1 -5 13.25 9.57 0 1 -4 157.13 20.08 0 -1 -4 94.66 19.92 0 -1 -4 198.90 41.28 0 -1 -4 101.69 21.07 0 -1 -4 53.02 19.22 0 1 -4 183.67 37.59 0 1 -4 155.68 38.82 0 1 -4 180.95 38.36 0 1 -4 176.78 23.30 0 -1 -4 166.57 20.89 0 -1 -4 212.74 41.38 0 -1 -4 132.79 33.42 0 1 -4 177.09 38.84 0 -1 -4 207.96 38.57 0 -1 -4 227.54 43.50 0 1 -4 197.19 39.05 0 -1 -4 180.79 37.05 0 1 -4 186.99 39.51 0 -1 -4 195.49 39.25 0 1 -3 -9.08 12.16 0 -1 -3 -17.00 12.76 0 1 -3 0.65 7.53 0 1 -3 17.92 15.28 0 -1 -3 -2.47 6.46 0 1 -3 0.12 7.29 0 1 -3 -2.15 10.26 0 -1 -3 1.89 6.86 0 -1 -3 0.84 6.86 0 -1 -3 7.50 9.23 0 -1 -3 -6.77 9.56 0 1 -3 3.87 12.76 0 -1 -3 -1.77 5.97 0 -1 -2 583.75 46.36 0 1 -2 663.31 51.58 0 1 -2 700.07 53.15 0 1 -2 676.25 52.99 0 -1 -2 646.60 48.16 0 -1 -2 679.90 48.68 0 1 -2 642.53 51.56 0 1 -2 652.83 50.95 0 -1 -2 670.23 49.18 0 -1 -2 649.43 48.39 0 1 -2 705.86 61.25 0 -1 -2 680.41 47.40 0 1 -2 670.67 53.77 0 -1 -2 657.68 49.29 0 1 -1 0.56 6.74 0 1 -1 5.50 6.59 0 1 -1 -1.74 6.14 0 1 -1 -0.65 4.88 0 -1 -1 -2.98 4.93 0 -1 -1 -3.16 4.56 0 -1 -1 -0.51 3.91 0 1 -1 -4.40 7.24 0 1 -1 0.42 4.55 0 -1 -1 7.20 5.12 0 -1 -1 -3.80 4.65 0 -1 -1 -2.89 4.25 0 -1 0 182.17 13.46 0 1 0 192.83 12.85 0 1 0 155.79 11.52 0 -1 0 183.24 12.87 0 1 0 166.95 11.94 0 -1 0 184.16 12.63 0 1 0 170.16 12.14 0 -1 0 186.07 13.72 0 1 0 167.30 11.71 0 -1 0 177.73 13.40 0 -1 0 183.83 13.69 0 -1 1 -9.86 8.94 0 1 1 2.65 3.30 0 1 1 -3.84 6.12 0 1 1 5.53 6.45 0 1 1 0.11 4.33 0 -1 1 7.49 5.81 0 1 1 2.34 4.88 0 -1 1 1.74 6.77 0 -1 1 1.69 5.77 0 1 2 674.09 47.94 0 -1 2 689.70 53.37 0 1 2 660.01 49.67 0 1 2 689.63 50.43 0 -1 2 635.41 55.17 0 -1 2 628.18 53.55 0 -1 2 650.00 53.24 0 1 2 693.35 49.92 0 -1 3 5.62 9.94 0 1 3 9.92 14.17 0 1 3 11.33 8.91 0 -1 3 -5.61 10.23 0 -1 3 0.44 7.83 0 1 3 17.66 13.61 0 -1 3 -13.15 10.99 0 -1 3 6.19 11.31 0 1 3 4.43 5.96 0 1 4 196.35 42.63 0 -1 4 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811.69 80.19 0 4 -2 756.48 78.64 0 4 -2 804.62 79.66 0 -4 -2 1051.48 71.82 0 4 -2 821.82 78.16 0 -4 -2 1047.62 80.11 0 -4 -2 994.41 76.02 0 -4 -2 1024.26 75.84 0 4 -2 834.77 78.60 0 -4 -2 1020.29 77.32 0 -4 -1 5.33 7.86 0 -4 -1 8.00 8.10 0 4 -1 -3.84 9.17 0 -4 -1 -4.05 5.28 0 -4 -1 14.67 11.62 0 4 -1 5.40 11.25 0 4 -1 -1.77 7.94 0 -4 -1 -3.03 7.68 0 4 -1 -3.23 6.88 0 -4 -1 -0.70 6.17 0 4 -1 4.45 10.48 0 4 -1 4.36 5.90 0 -4 0 52.06 21.71 0 4 0 82.18 18.42 0 4 0 79.12 20.29 0 -4 0 55.94 18.47 0 4 0 77.16 17.44 0 -4 0 62.00 21.08 0 4 0 80.08 20.43 0 -4 0 58.99 20.07 0 4 0 77.71 18.89 0 -4 0 69.15 19.94 0 -4 0 75.95 19.80 0 4 1 6.71 10.82 0 -4 1 -2.26 8.80 0 -4 1 -8.62 10.39 0 4 1 8.77 7.90 0 4 1 -4.89 7.53 0 -4 1 -6.39 7.77 0 -4 1 1.07 10.34 0 4 1 4.72 7.61 0 4 1 4.93 6.62 0 -4 1 3.80 7.48 0 -4 2 692.64 79.74 0 4 2 964.68 69.77 0 4 2 941.89 68.85 0 -4 2 774.78 80.33 0 4 2 1012.05 69.09 0 4 2 994.71 70.59 0 -4 2 772.84 86.08 0 -4 2 726.80 81.54 0 -4 2 671.97 79.07 0 -4 3 3.54 12.62 0 4 3 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7.13 11.58 0 5 7 12.08 10.28 0 -5 7 1.94 10.96 0 5 7 3.32 6.94 0 -5 7 12.65 14.14 0 5 8 5.33 5.18 0 -5 8 16.88 11.63 0 -5 8 22.93 16.14 0 -5 8 11.89 7.09 0 -5 8 9.00 9.37 0 5 8 -22.04 10.91 0 -5 9 -8.04 4.77 0 5 9 0.43 5.27 0 5 9 -2.50 4.60 0 -5 9 5.55 5.09 0 -5 9 5.57 4.63 0 6 -8 63.55 15.30 0 -6 -8 62.55 19.31 0 -6 -8 79.80 15.85 0 -6 -8 40.07 16.36 0 -6 -8 26.37 10.06 0 6 -8 69.37 18.12 0 6 -7 9.30 8.01 0 -6 -7 -0.05 10.54 0 6 -7 -14.66 9.12 0 6 -7 -0.99 6.62 0 -6 -7 4.53 9.99 0 6 -7 -6.98 8.39 0 6 -7 -3.25 7.09 0 -6 -7 2.96 7.28 0 -6 -7 3.60 10.16 0 -6 -7 1.23 11.66 0 6 -6 758.48 120.34 0 6 -6 794.08 120.25 0 6 -6 722.20 50.55 0 -6 -6 1357.74 77.99 0 6 -6 1018.07 131.97 0 -6 -6 736.17 58.67 0 -6 -6 1157.39 87.71 0 -6 -6 926.94 73.15 0 -6 -6 1407.52 78.78 0 6 -6 1010.04 129.33 0 -6 -6 1185.50 133.23 0 6 -6 904.34 70.35 0 6 -6 909.19 121.21 0 6 -6 824.14 53.95 0 6 -6 1058.30 136.66 0 6 -6 924.52 72.16 0 6 -6 911.71 70.44 0 -6 -6 1255.32 73.90 0 6 -5 4.52 6.75 0 6 -5 30.50 14.21 0 -6 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3 34.44 20.78 10 -3 3 7.47 10.18 10 3 3 27.86 10.45 10 -3 3 56.93 26.32 10 3 3 38.63 15.46 -10 3 3 32.50 30.70 10 -3 3 37.56 14.76 10 -3 3 46.34 38.48 10 -3 3 23.11 29.84 10 3 3 32.24 18.90 10 3 3 37.15 22.11 10 -3 4 42.81 17.27 10 3 4 36.06 19.46 10 -3 4 25.84 11.65 10 3 4 24.68 28.41 10 -3 4 42.17 34.78 10 3 4 39.08 15.95 10 -3 4 27.36 13.86 10 -3 4 26.15 9.03 10 3 4 23.87 10.81 10 3 4 39.32 15.28 10 -3 4 32.98 15.45 10 3 4 30.02 13.20 10 -3 4 57.44 36.92 10 -3 4 70.41 42.52 10 3 4 51.05 33.59 10 -3 4 40.83 13.80 10 3 4 35.39 15.38 10 3 4 45.45 28.09 10 -3 4 28.74 17.21 10 3 4 30.19 12.37 10 -3 4 45.83 21.54 10 -3 4 25.68 12.29 10 -3 4 36.02 49.67 10 3 4 48.61 30.30 10 3 4 54.11 36.83 10 3 5 79.26 42.09 10 3 5 46.20 18.25 10 -3 5 17.01 13.08 10 -3 5 34.09 12.72 10 -3 5 53.55 40.48 10 3 5 60.07 19.94 10 -3 5 37.20 17.81 10 3 5 37.47 12.58 10 -3 5 38.20 44.75 10 -3 5 28.22 44.90 10 3 5 55.26 28.70 10 -3 5 29.14 11.00 10 3 5 46.15 18.13 10 3 5 68.70 43.61 10 -3 5 28.53 17.68 10 3 5 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4 5 45.78 16.75 10 -4 5 17.47 14.31 -10 4 5 22.00 29.88 10 -4 5 58.08 48.28 10 4 6 28.30 15.95 10 -4 6 26.78 7.91 10 -4 6 12.60 10.10 10 4 6 0.54 8.35 10 -4 6 0.21 8.48 10 -4 6 22.95 10.77 10 4 6 26.13 17.60 10 -4 6 11.14 10.14 10 4 6 7.90 6.68 10 4 7 -1.08 9.48 10 -4 7 4.69 8.10 10 -4 7 13.63 7.58 10 4 7 14.89 9.35 -10 -4 7 5.37 8.82 10 -4 7 13.18 7.56 10 4 7 32.39 15.57 10 -4 7 16.22 10.27 10 4 7 35.50 13.31 -10 -4 8 13.22 7.30 10 -4 8 4.81 6.60 10 4 8 10.76 7.00 10 -4 8 6.95 5.95 10 4 8 12.31 9.90 10 -4 8 16.04 9.08 10 4 8 10.65 5.52 -10 4 8 12.32 8.57 10 4 8 30.50 11.63 -10 5 -7 15.01 6.82 10 -5 -7 15.12 9.46 -10 5 -7 -16.99 9.62 10 -5 -7 0.95 6.77 10 5 -7 9.92 12.54 10 5 -7 4.44 9.96 -10 5 -7 14.74 9.45 -10 -5 -7 15.17 8.80 10 -5 -7 12.80 12.01 -10 5 -7 -4.68 7.97 -10 -5 -7 9.76 5.57 10 5 -7 2.21 5.79 -10 -5 -7 0.05 6.91 10 5 -7 -5.34 6.17 10 -5 -7 -6.34 5.43 10 5 -7 2.67 6.54 -10 5 -6 4.83 7.80 10 -5 -6 14.28 7.04 -10 5 -6 14.87 13.27 10 -5 -6 14.64 12.52 -10 -5 -6 2.75 9.87 10 5 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44.50 10 8 0 126.43 24.88 -10 -8 1 316.67 57.78 10 -8 1 283.17 51.25 10 8 1 352.27 40.34 10 8 1 308.32 43.63 10 8 1 394.92 38.49 10 8 1 348.65 72.67 10 -8 1 233.07 37.10 10 8 1 375.85 71.71 10 8 1 411.89 75.87 10 8 1 356.25 38.99 10 -8 1 260.97 41.03 10 8 1 392.89 40.22 10 8 1 338.11 39.88 10 -8 1 213.79 40.84 -10 8 1 325.28 74.14 10 -8 1 257.05 34.58 -10 8 1 318.33 41.10 10 8 1 364.30 45.34 10 8 1 343.36 70.43 10 8 2 91.76 41.78 -10 -8 2 114.12 34.08 10 -8 2 95.33 29.16 10 -8 2 84.91 21.76 10 8 2 170.31 30.80 10 8 2 106.67 42.50 10 8 2 122.25 20.36 10 8 2 128.08 47.03 10 -8 2 66.78 22.26 10 -8 2 70.73 19.90 10 8 2 177.49 26.51 10 8 2 120.59 23.80 10 8 2 101.18 41.22 -10 -8 2 79.26 28.14 10 -8 2 90.91 30.40 -10 8 2 112.59 48.64 10 -8 2 40.91 12.93 10 8 2 166.74 30.49 10 -8 3 -5.27 9.30 10 -8 3 11.60 9.83 10 8 3 22.19 16.54 10 -8 3 -1.12 9.02 10 8 3 3.27 5.02 10 -8 3 11.12 10.40 10 8 3 7.93 12.38 10 -8 3 10.47 12.47 -10 -8 3 42.00 26.09 10 -8 3 34.60 19.28 10 8 3 22.32 12.31 10 -8 3 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15 2 -4 102.91 21.21 -15 2 -4 52.65 20.04 -15 -2 -4 83.07 24.39 -15 -2 -4 141.31 25.41 15 2 -4 116.91 24.89 15 2 -4 105.63 23.93 -15 2 -4 97.35 20.82 -15 -2 -4 86.22 26.92 -15 2 -3 5.80 11.75 15 -2 -3 -5.49 6.04 15 2 -3 2.04 8.92 15 -2 -3 6.92 8.40 15 2 -3 5.83 12.36 15 2 -3 0.15 8.36 15 2 -3 2.10 8.90 -15 2 -3 21.55 15.31 -15 -2 -3 4.76 10.95 15 2 -3 3.07 7.61 15 2 -3 17.89 15.18 15 -2 -3 19.36 10.66 15 2 -3 2.13 6.64 -15 -2 -3 15.76 11.85 15 -2 -3 3.13 7.20 -15 2 -2 146.52 29.96 15 2 -2 161.17 30.11 15 -2 -2 113.99 28.44 15 -2 -2 120.87 30.03 15 2 -2 87.72 22.30 15 2 -2 165.10 35.38 15 2 -2 109.39 25.16 15 -2 -2 104.74 23.34 15 2 -2 103.26 24.16 15 -2 -2 120.86 26.91 15 2 -2 132.20 24.47 15 2 -2 152.95 29.75 15 -2 -2 122.47 27.54 15 2 -2 137.95 28.22 -15 -2 -2 122.46 30.03 15 -2 -2 114.95 27.16 15 -2 -1 12.01 16.77 15 2 -1 18.31 7.59 15 -2 -1 11.10 17.28 15 2 -1 40.57 17.53 15 2 -1 60.18 21.99 15 2 -1 21.77 14.19 15 -2 -1 26.29 12.19 15 2 -1 4.57 6.67 15 -2 -1 24.07 12.12 15 -2 -1 41.67 14.55 15 2 -1 36.24 13.61 15 2 -1 27.35 13.09 15 -2 -1 2.57 8.53 15 2 -1 18.61 11.96 15 -2 -1 7.21 10.75 15 -2 0 244.06 44.58 15 2 0 280.08 43.49 15 -2 0 271.63 51.59 15 2 0 293.97 47.09 15 2 0 289.85 38.21 15 -2 0 242.68 38.06 15 2 0 271.81 39.50 15 -2 0 299.33 42.82 15 -2 0 204.27 28.87 15 2 0 218.45 30.52 15 2 0 274.22 36.15 15 -2 0 247.02 42.28 15 2 0 302.90 47.89 15 -2 0 220.22 41.09 15 -2 1 38.16 22.07 15 2 1 65.59 25.87 15 -2 1 33.45 20.01 15 2 1 47.85 19.28 15 -2 1 50.82 23.63 15 2 1 35.24 13.16 15 2 1 39.05 17.72 15 -2 1 19.99 14.70 15 -2 1 40.18 12.81 15 2 1 29.55 13.58 15 2 1 32.72 12.87 15 -2 1 55.39 21.88 15 2 1 43.14 20.49 15 -2 1 43.96 19.62 15 -2 2 120.62 32.43 15 2 2 158.97 34.54 15 -2 2 123.24 31.43 15 2 2 122.83 27.58 15 -2 2 121.75 21.93 15 2 2 128.52 24.38 15 -2 2 125.12 29.76 15 2 2 133.38 32.05 15 2 2 120.35 26.67 15 -2 2 99.40 21.44 15 2 2 164.43 28.25 15 2 2 187.53 40.58 15 -2 2 152.91 38.74 15 -2 2 133.26 33.73 15 -2 3 -9.76 14.97 15 2 3 -16.26 16.46 15 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11.97 -15 3 -5 51.13 17.58 -15 -3 -5 95.45 25.01 15 3 -5 78.40 21.34 15 3 -5 33.90 15.03 -15 3 -5 48.36 20.06 -15 -3 -5 47.84 17.36 -15 -3 -5 79.43 18.28 15 3 -5 45.91 14.96 15 3 -5 89.98 21.35 -15 3 -5 51.50 14.48 -15 -3 -5 108.12 27.40 15 3 -5 51.28 16.74 -15 3 -4 21.18 12.59 -15 -3 -4 -4.03 10.17 15 3 -4 17.48 9.46 15 3 -4 29.16 14.00 15 3 -4 20.86 12.00 -15 3 -4 -8.60 10.09 -15 -3 -4 34.42 17.48 15 -3 -4 -1.96 6.13 -15 -3 -4 19.00 8.67 15 3 -4 41.86 16.55 15 3 -4 31.63 13.82 -15 -3 -4 -7.10 10.72 15 3 -4 23.29 14.11 -15 3 -3 20.52 14.37 -15 -3 -3 44.13 22.38 15 -3 -3 14.92 10.91 15 -3 -3 5.94 10.42 15 -3 -3 12.73 15.01 15 3 -3 30.45 12.22 15 3 -3 6.46 10.84 15 3 -3 17.70 11.07 -15 3 -3 -10.10 15.73 15 -3 -3 0.69 9.28 15 3 -3 15.61 10.14 15 3 -3 -3.29 9.03 15 3 -3 16.20 11.12 -15 -3 -3 8.71 11.88 15 -3 -3 12.89 10.22 15 3 -3 34.63 14.15 -15 3 -2 28.73 16.79 15 -3 -2 25.46 14.97 15 -3 -2 15.40 12.35 15 -3 -2 5.65 9.75 15 3 -2 19.00 11.98 15 3 -2 27.42 15.69 15 3 -2 18.99 12.68 15 -3 -2 20.12 11.26 15 3 -2 20.04 11.73 15 -3 -2 14.09 10.59 15 3 -2 8.75 8.96 15 3 -2 8.35 8.60 15 -3 -2 11.23 11.25 15 3 -2 21.97 16.54 -15 -3 -2 29.96 16.33 15 -3 -2 5.27 9.41 -15 3 -1 21.92 13.73 15 -3 -1 4.87 11.61 15 -3 -1 2.19 8.58 15 -3 -1 0.08 9.50 15 3 -1 0.55 7.91 15 3 -1 7.25 10.06 15 3 -1 11.91 11.38 15 3 -1 7.19 9.06 15 -3 -1 12.68 10.66 15 3 -1 -5.70 8.43 15 -3 -1 16.44 12.89 15 3 -1 1.47 11.15 15 3 -1 17.21 9.36 15 -3 -1 18.60 14.00 15 3 -1 16.56 10.79 -15 -3 -1 1.56 13.03 15 -3 -1 -0.39 10.63 15 -3 0 88.46 30.22 15 3 0 98.46 28.66 15 -3 0 76.33 24.61 15 3 0 81.34 22.45 15 3 0 82.14 21.77 15 -3 0 33.69 9.44 15 3 0 73.03 17.69 15 3 0 70.06 21.86 15 -3 0 50.38 16.89 15 -3 0 72.19 17.36 15 3 0 71.02 19.21 15 3 0 53.91 17.36 15 -3 0 76.13 26.33 15 3 0 96.37 26.69 -15 -3 0 66.69 16.50 15 -3 0 35.02 19.61 15 -3 1 0.51 20.41 15 3 1 11.13 12.71 15 -3 1 0.93 9.45 15 3 1 17.74 15.12 15 3 1 0.97 8.58 15 -3 1 1.98 7.84 15 3 1 12.53 11.78 15 3 1 22.09 11.14 15 -3 1 -10.02 12.41 15 -3 1 7.80 7.64 15 3 1 3.47 5.98 15 3 1 8.74 9.38 15 -3 1 -3.68 15.32 15 3 1 14.86 15.35 15 -3 1 -5.01 9.20 15 -3 2 30.43 21.84 15 3 2 15.95 9.79 15 -3 2 27.77 19.51 15 3 2 19.42 11.34 15 -3 2 19.46 17.84 15 3 2 17.38 12.02 15 3 2 34.58 14.93 15 -3 2 24.10 11.29 15 3 2 28.98 16.99 15 3 2 27.54 14.30 15 -3 2 9.68 16.30 15 3 2 44.17 21.76 15 -3 2 5.13 10.20 15 -3 3 1.73 8.56 15 3 3 38.55 18.74 15 -3 3 18.51 17.07 15 3 3 29.72 13.44 15 -3 3 1.87 8.82 15 3 3 44.29 18.31 15 3 3 14.65 9.86 15 -3 3 10.91 8.76 15 3 3 44.18 16.09 15 3 3 18.72 11.19 15 -3 3 41.63 22.33 15 3 3 29.45 17.91 15 -3 3 24.56 12.97 15 -3 4 13.36 12.18 15 3 4 30.37 14.68 15 -3 4 16.21 13.27 15 -3 4 -10.89 13.85 15 -3 4 34.94 11.98 15 3 4 32.35 13.80 15 3 4 15.30 13.03 15 -3 4 0.12 11.34 15 3 4 21.10 18.69 15 3 4 3.88 9.34 15 3 4 9.02 7.51 15 -3 4 37.71 20.97 15 3 4 8.31 12.05 15 -3 5 37.57 13.92 15 3 5 83.34 20.07 15 -3 5 65.31 22.43 15 -3 5 62.73 14.69 15 3 5 52.11 15.28 15 3 5 60.42 17.69 15 3 5 85.74 19.57 15 -3 5 51.80 19.49 15 3 6 10.46 8.20 15 -3 6 17.52 10.70 15 -3 6 13.36 10.66 15 3 6 13.95 10.73 15 3 6 19.59 12.94 15 -3 6 12.77 9.42 15 3 6 17.35 9.01 -15 -4 -6 119.29 23.45 -15 4 -6 65.74 15.20 15 4 -6 94.91 18.19 15 4 -6 112.45 18.88 -15 4 -6 75.38 17.03 -15 -4 -6 137.88 20.45 15 4 -6 94.81 18.09 -15 -4 -6 82.85 20.71 -15 4 -5 50.95 16.10 -15 -4 -5 26.32 17.51 15 -4 -5 41.39 14.79 15 4 -5 28.69 10.31 15 4 -5 34.29 15.35 -15 4 -5 27.89 11.25 -15 -4 -5 57.33 15.21 15 4 -5 28.00 11.18 15 4 -5 49.29 17.20 -15 4 -5 24.36 10.77 -15 -4 -5 31.05 18.76 15 4 -5 35.69 12.83 -15 4 -4 18.68 13.93 -15 -4 -4 -4.29 12.49 15 -4 -4 2.37 6.72 15 4 -4 -4.89 11.85 15 4 -4 17.32 13.91 -15 4 -4 7.43 6.81 15 4 -4 10.20 11.29 15 -4 -4 17.57 10.43 -15 -4 -4 11.58 9.69 15 4 -4 21.22 10.72 15 4 -4 16.67 13.52 -15 -4 -4 13.96 17.39 15 -4 -4 15.16 10.32 15 4 -4 12.17 11.04 -15 4 -3 15.36 14.43 -15 -4 -3 39.20 24.22 15 -4 -3 62.19 19.32 15 -4 -3 17.99 12.07 15 -4 -3 30.71 13.93 15 4 -3 64.63 21.29 15 4 -3 9.18 8.95 15 4 -3 26.31 12.74 -15 4 -3 43.24 16.97 15 -4 -3 41.40 17.62 15 4 -3 35.03 14.18 15 4 -3 27.25 15.21 15 4 -3 30.00 9.73 -15 -4 -3 63.02 25.12 15 -4 -3 29.78 12.17 15 4 -3 68.63 20.93 -15 4 -2 27.17 11.21 -15 -4 -2 21.32 21.69 15 -4 -2 28.28 16.13 15 -4 -2 8.18 13.57 15 -4 -2 33.57 14.19 15 4 -2 43.72 16.60 15 4 -2 43.97 20.76 15 4 -2 21.91 10.99 15 4 -2 29.89 12.31 15 -4 -2 12.00 11.83 15 4 -2 7.89 6.61 15 4 -2 31.30 13.28 15 -4 -2 33.03 16.10 15 4 -2 38.04 16.30 -15 -4 -2 51.86 20.90 15 -4 -2 38.54 19.48 15 4 -2 38.34 15.28 -15 4 -1 1.46 10.05 15 -4 -1 43.35 18.51 15 -4 -1 -2.20 13.27 15 -4 -1 11.49 13.13 15 4 -1 5.13 12.59 15 4 -1 2.80 9.22 15 -4 -1 -10.05 8.42 15 4 -1 -13.95 11.69 15 4 -1 12.71 12.13 15 -4 -1 -3.06 10.11 15 4 -1 -5.03 9.44 15 4 -1 10.30 12.38 15 -4 -1 -1.13 9.02 15 4 -1 13.86 12.74 -15 -4 -1 8.38 12.88 15 -4 -1 6.74 18.00 15 -4 0 0.92 8.27 15 -4 0 19.03 17.40 15 -4 0 16.75 14.70 15 4 0 41.78 17.72 15 4 0 46.14 16.42 15 -4 0 27.28 13.28 15 4 0 39.13 13.60 15 4 0 40.87 19.63 15 -4 0 25.80 11.53 15 4 0 34.30 16.12 15 4 0 20.87 12.26 15 -4 0 17.14 8.32 15 4 0 43.79 25.14 15 -4 0 -4.46 8.18 15 -4 1 1.12 14.09 15 -4 1 2.43 7.37 15 4 1 1.62 12.36 15 4 1 20.67 13.04 15 -4 1 10.48 12.61 15 4 1 6.58 7.79 15 4 1 -3.42 11.52 15 -4 1 0.54 8.37 15 -4 1 9.39 8.44 15 4 1 25.01 13.34 15 4 1 -2.25 5.73 15 -4 1 -13.80 16.69 15 4 1 9.52 10.30 15 -4 1 -0.58 6.96 15 -4 2 34.30 20.10 15 4 2 26.78 10.02 15 -4 2 12.09 10.07 15 4 2 26.03 10.35 15 -4 2 51.51 21.47 15 4 2 19.68 11.72 15 4 2 34.13 14.37 15 -4 2 2.10 6.66 15 4 2 24.59 13.25 15 4 2 22.35 7.15 15 -4 2 6.93 9.95 15 4 2 38.05 20.09 15 -4 2 28.98 15.28 15 -4 3 18.47 16.93 15 4 3 20.65 13.83 15 -4 3 27.98 12.78 15 4 3 45.23 16.40 15 -4 3 16.68 16.57 15 4 3 32.01 16.12 15 4 3 56.24 22.51 15 -4 3 8.79 6.10 15 4 3 10.87 9.55 15 4 3 34.96 15.45 15 -4 3 26.16 21.95 15 4 3 66.21 23.83 15 -4 3 18.27 13.18 15 -4 4 5.71 6.64 15 -4 4 0.54 5.56 15 4 4 14.08 11.66 15 -4 4 -0.75 11.07 15 4 4 -6.74 8.19 15 4 4 15.60 11.34 15 -4 4 0.34 5.51 15 4 4 21.39 13.41 15 4 4 10.32 11.06 15 4 4 7.32 7.95 15 -4 4 25.65 17.81 15 4 5 46.15 13.57 15 -4 5 33.16 15.42 15 4 5 40.00 14.89 15 -4 5 15.60 10.64 15 4 5 31.33 13.34 15 4 5 37.61 14.53 15 4 5 63.43 17.25 15 -4 5 24.78 16.67 15 -4 6 97.29 21.30 15 4 6 102.20 18.99 15 -4 6 90.14 16.38 15 4 6 134.82 20.34 15 4 6 79.54 17.17 -15 5 -6 17.85 7.54 15 5 -6 21.01 8.27 15 -5 -5 19.92 9.34 -15 5 -5 12.69 10.45 -15 -5 -5 2.85 12.13 15 -5 -5 22.81 12.33 15 5 -5 6.40 6.45 15 5 -5 2.09 10.12 -15 5 -5 1.26 7.79 15 -5 -5 27.86 11.61 -15 -5 -5 16.74 9.72 15 5 -5 7.56 7.98 15 5 -5 9.71 9.09 -15 5 -5 16.00 9.37 -15 -5 -5 9.08 12.14 15 5 -5 9.37 6.84 15 -5 -4 30.50 12.38 -15 5 -4 21.54 14.40 -15 -5 -4 33.21 17.16 15 -5 -4 28.25 12.36 -15 -5 -4 27.74 21.04 15 -5 -4 24.98 12.50 15 5 -4 17.21 13.37 15 5 -4 8.40 9.69 -15 5 -4 14.53 8.83 15 5 -4 15.41 12.25 15 -5 -4 20.94 11.05 -15 -5 -4 18.69 10.38 15 5 -4 -8.51 6.70 15 5 -4 4.51 8.24 -15 -5 -4 24.50 16.74 15 -5 -4 6.06 7.14 15 5 -4 29.85 11.19 -15 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-3 -1 8.14 7.44 -19 -3 0 15.42 10.67 19 -3 0 5.76 12.02 19 3 0 11.72 15.68 19 -3 0 6.42 12.87 19 3 0 10.41 8.87 19 -3 0 -7.95 9.25 19 3 0 14.88 12.09 -19 3 0 27.94 12.97 19 3 0 6.89 7.98 19 3 0 14.65 10.80 19 -3 0 -9.42 13.01 19 3 0 2.57 8.98 19 -3 0 17.58 9.73 19 -3 1 25.39 14.19 19 3 1 16.81 18.19 19 -3 1 33.03 15.22 19 3 1 2.80 7.10 19 -3 1 7.19 9.69 19 3 1 0.74 7.56 19 3 1 1.30 5.91 19 3 1 30.99 11.05 19 -3 1 2.14 9.01 19 3 1 8.90 8.41 19 -3 1 11.04 9.17 19 -3 2 10.66 12.76 19 3 2 6.07 8.15 19 -3 2 6.28 9.16 19 3 2 7.60 7.46 19 -3 2 -4.69 8.46 19 3 2 8.00 11.97 19 -3 2 11.52 7.47 19 3 2 23.06 12.03 19 3 2 12.71 8.64 19 -3 2 -8.06 11.82 19 3 2 1.59 11.90 19 -3 3 8.27 9.48 19 -3 3 24.68 11.15 19 3 3 7.72 5.88 19 -3 3 25.67 11.93 19 3 3 30.99 15.02 19 -3 3 15.46 8.84 19 3 3 18.06 10.18 19 3 3 11.23 7.17 19 -3 3 14.01 10.33 19 3 3 2.84 5.90 -19 -4 -3 15.78 10.95 -19 -4 -3 19.66 12.10 -19 4 -3 10.57 7.58 19 4 -3 19.05 9.43 19 4 -3 8.69 5.02 -19 4 -3 17.66 9.67 -19 -4 -2 15.72 12.28 19 -4 -2 28.44 13.09 19 -4 -2 26.72 12.40 19 4 -2 29.70 10.83 19 4 -2 8.88 7.42 -19 4 -2 12.73 9.90 19 4 -2 4.51 5.20 19 4 -2 -1.54 7.39 19 4 -2 17.50 11.39 19 -4 -2 12.51 10.58 -19 -4 -1 -4.05 6.46 19 -4 -1 -5.51 9.76 19 -4 -1 -13.65 10.00 19 4 -1 16.60 10.56 19 4 -1 12.98 9.65 -19 4 -1 1.24 8.42 19 4 -1 -0.49 8.58 19 4 -1 -15.20 9.90 19 -4 -1 -8.92 8.25 19 4 -1 -3.49 8.35 19 -4 -1 -1.55 6.31 -19 -4 0 4.42 11.27 19 -4 0 -1.01 9.45 19 -4 0 -3.84 7.47 19 4 0 3.30 7.17 19 -4 0 3.14 5.85 19 4 0 9.17 9.35 -19 4 0 6.77 9.12 19 4 0 2.72 9.04 19 4 0 -0.27 6.42 19 -4 0 1.14 6.22 19 4 0 11.59 9.68 19 -4 0 17.05 7.76 19 -4 1 6.82 8.51 19 -4 1 -4.67 6.99 19 4 1 4.49 7.28 19 -4 1 0.73 6.10 19 4 1 -0.67 8.16 19 4 1 11.47 9.14 19 4 1 7.45 5.80 19 -4 1 -8.83 11.01 19 4 1 12.48 15.99 19 -4 1 1.78 7.02 19 -4 2 12.00 12.32 19 -4 2 16.43 12.72 19 4 2 15.70 9.92 19 -4 2 43.06 14.41 19 4 2 15.76 13.01 19 4 2 14.15 10.85 19 4 2 0.91 6.96 19 -4 2 2.04 7.49 19 4 2 4.18 13.49 19 -4 3 4.94 8.35 19 -4 3 6.52 5.37 19 4 3 11.07 6.68 19 -4 3 13.58 11.98 19 4 3 11.10 8.98 19 4 3 23.88 10.40 19 -4 3 9.85 9.90 -19 -5 -2 32.65 11.16 -19 -5 -2 43.38 20.19 19 -5 -2 29.86 11.90 19 5 -2 42.27 12.40 -19 5 -2 38.97 12.70 19 5 -2 31.38 10.18 19 5 -2 57.80 14.46 19 5 -2 45.99 13.27 19 -5 -2 24.10 10.43 -19 -5 -1 29.43 13.10 -19 -5 -1 14.60 15.40 19 -5 -1 10.31 8.33 19 -5 -1 -0.98 5.88 19 5 -1 -0.63 6.39 19 5 -1 9.02 7.18 -19 5 -1 12.09 10.59 19 5 -1 9.20 8.68 19 5 -1 6.87 8.41 19 -5 -1 1.98 6.61 19 5 -1 40.16 16.96 19 -5 -1 17.66 10.33 -19 -5 0 26.74 17.91 19 -5 0 3.47 7.56 19 -5 0 7.80 9.87 19 5 0 -3.36 7.31 19 5 0 7.39 10.57 -19 5 0 12.08 10.85 19 5 0 -4.82 8.27 19 5 0 7.16 8.05 19 -5 0 2.62 5.77 19 5 0 10.57 9.76 19 -5 0 13.66 9.40 -19 -5 1 9.72 17.47 19 -5 1 -0.64 6.48 19 -5 1 7.90 9.91 19 5 1 27.14 11.96 19 -5 1 14.59 10.51 19 5 1 32.71 15.46 19 5 1 7.32 6.12 19 5 1 6.31 8.04 19 -5 1 5.36 9.66 19 5 1 16.87 12.15 19 -5 1 11.71 10.21 19 -5 2 15.49 10.67 19 -5 2 11.55 8.06 19 5 2 36.00 10.84 19 -5 2 15.20 8.69 19 5 2 39.43 14.78 19 5 2 16.32 10.35 19 5 2 29.22 11.28 19 -5 2 18.60 12.33 19 5 2 46.63 18.04 -19 -6 -1 29.78 18.30 19 -6 -1 12.42 8.84 19 -6 -1 9.61 10.54 19 6 -1 17.88 7.48 -19 6 -1 23.49 9.87 19 6 -1 31.83 13.71 19 -6 -1 20.10 8.45 -19 -6 0 22.66 15.33 19 -6 0 5.21 6.20 19 -6 0 -17.84 9.30 19 6 0 19.24 10.55 -19 6 0 13.45 10.15 19 6 0 -0.08 8.04 19 6 0 -2.62 5.93 19 6 0 1.45 5.73 19 -6 0 2.28 8.13 19 6 0 5.07 8.85 19 -6 0 1.88 7.03 19 -6 1 16.83 10.15 19 -6 1 -4.07 6.47 19 6 1 37.03 12.90 19 6 1 44.75 14.58 19 6 1 24.76 12.42 19 6 1 34.32 11.54 19 -6 1 28.53 12.30 19 6 1 76.11 23.25 19 -6 1 5.24 6.56 -20 0 -3 13.09 8.53 -20 0 -3 5.29 5.86 20 0 -2 22.14 11.47 20 0 -2 15.76 10.31 20 0 -2 8.54 7.85 -20 0 -2 23.57 10.14 20 0 -1 22.37 10.45 20 0 -1 22.50 13.49 20 0 -1 16.66 11.20 20 0 -1 21.77 10.18 20 0 -1 27.14 12.36 -20 0 -1 36.76 13.96 20 0 0 -1.95 8.86 20 0 0 -0.91 5.80 20 0 0 3.73 6.57 20 0 0 -5.66 5.83 20 0 0 -5.42 7.25 20 0 1 11.71 8.51 20 0 1 19.58 11.47 20 0 1 26.47 13.25 20 0 1 29.24 9.84 20 0 1 45.36 19.61 20 0 2 8.18 12.01 20 0 2 16.90 12.43 20 0 2 6.53 6.74 20 0 2 -0.50 9.57 20 0 3 13.83 12.10 20 0 3 32.47 13.30 20 0 3 13.16 7.19 20 0 3 32.12 14.26 -20 1 -3 10.77 10.10 -20 -1 -3 3.93 5.67 -20 -1 -2 20.85 11.31 20 -1 -2 8.18 6.86 20 1 -2 1.41 5.95 20 -1 -2 9.67 8.40 20 1 -2 2.86 5.91 -20 1 -2 3.73 8.06 -20 -1 -2 26.14 12.73 20 -1 -1 -15.04 8.28 20 1 -1 15.53 9.57 20 -1 -1 8.16 8.22 20 -1 -1 -1.62 7.16 20 1 -1 9.38 6.09 20 1 -1 6.58 7.69 20 -1 -1 17.03 12.71 20 1 -1 7.67 8.91 -20 1 -1 9.83 7.34 -20 -1 -1 18.15 10.98 20 -1 0 19.41 11.55 20 1 0 20.41 13.88 20 -1 0 14.51 8.57 20 -1 0 27.06 14.78 20 1 0 18.81 9.94 20 -1 0 25.15 10.80 20 1 0 22.24 12.43 20 -1 0 17.99 12.83 20 1 0 20.35 12.98 -20 1 0 13.12 10.02 20 -1 1 15.30 13.03 20 1 1 0.02 8.75 20 -1 1 10.85 9.49 20 -1 1 4.31 6.01 20 1 1 2.15 10.22 20 -1 1 4.27 4.48 20 1 1 6.20 8.12 20 -1 1 -3.17 7.78 20 1 1 26.85 17.63 20 -1 2 11.83 12.26 20 1 2 11.70 12.79 20 -1 2 7.63 7.37 20 1 2 7.55 7.20 20 -1 2 21.06 13.07 20 1 2 8.95 9.22 20 -1 2 5.00 5.01 20 1 2 9.11 5.33 20 -1 2 11.97 10.51 20 1 2 2.37 12.19 20 -1 3 1.18 4.96 20 1 3 11.26 9.64 20 -1 3 14.79 6.90 20 1 3 -2.17 6.10 20 -1 3 1.50 6.13 -20 -2 -2 23.51 12.89 20 2 -2 18.57 11.76 20 2 -2 6.38 8.09 20 2 -2 2.87 6.54 -20 2 -2 2.01 7.07 -20 -2 -1 26.25 11.11 20 -2 -1 19.28 13.72 20 2 -1 27.24 14.73 20 -2 -1 17.90 9.02 20 -2 -1 10.45 7.87 20 2 -1 17.32 11.50 20 2 -1 7.52 5.41 20 -2 -1 8.28 8.74 20 2 -1 10.32 7.67 -20 2 -1 13.05 9.98 -20 -2 0 43.99 16.27 20 -2 0 31.36 15.35 20 2 0 36.33 16.18 20 -2 0 48.59 15.96 20 2 0 51.18 15.43 20 -2 0 37.76 13.84 20 2 0 46.90 16.50 20 2 0 29.94 11.10 20 -2 0 34.16 13.00 20 2 0 48.32 20.41 20 -2 1 5.55 10.69 20 2 1 23.52 17.15 20 -2 1 7.75 8.06 20 2 1 -4.76 5.05 20 -2 1 32.69 14.67 20 2 1 -1.99 11.18 20 -2 1 24.04 8.73 20 2 1 -7.02 5.24 20 -2 1 11.88 9.95 20 2 1 2.72 9.40 20 -2 2 0.75 5.86 20 2 2 4.25 7.09 20 -2 2 6.22 5.58 20 2 2 5.62 5.40 20 -2 2 -2.36 6.98 20 2 2 -4.49 7.89 20 -2 2 13.58 8.47 20 2 2 5.79 7.08 20 -2 2 -7.14 11.56 20 2 2 3.79 9.62 -20 -3 -2 14.40 11.62 20 3 -2 -4.74 5.19 20 3 -2 13.20 8.32 20 3 -2 10.54 10.91 -20 3 -2 21.45 8.40 -20 -3 -1 36.19 13.16 20 -3 -1 19.80 10.49 20 -3 -1 7.38 8.36 20 3 -1 19.69 9.57 20 3 -1 21.27 12.09 20 3 -1 21.94 8.47 20 -3 -1 23.56 10.75 20 3 -1 28.66 13.44 20 -3 -1 10.14 7.58 -20 -3 0 29.79 15.58 20 -3 0 29.75 14.35 20 3 0 13.17 10.88 20 -3 0 15.38 10.58 20 3 0 14.76 10.20 20 -3 0 5.16 5.62 20 3 0 22.67 12.12 20 3 0 18.91 9.67 20 3 0 12.87 8.18 20 -3 0 26.71 13.70 20 3 0 15.79 12.46 20 -3 1 14.42 11.35 20 3 1 42.88 20.48 20 -3 1 13.17 9.22 20 3 1 17.19 9.17 20 -3 1 21.04 10.67 20 3 1 17.88 13.69 20 3 1 20.67 9.25 20 3 1 23.64 11.08 20 -3 1 8.67 9.49 20 3 1 22.60 13.70 20 -3 2 3.68 10.47 20 -3 2 19.53 9.94 20 3 2 8.25 7.13 20 -3 2 9.74 10.45 20 3 2 14.39 11.03 20 3 2 22.71 11.02 20 -3 2 1.18 5.75 20 3 2 31.47 15.09 -20 -4 -1 11.70 11.34 -20 -4 -1 33.46 17.62 20 -4 -1 12.88 7.80 20 -4 -1 11.19 8.37 20 4 -1 5.09 5.49 20 4 -1 8.19 8.30 20 4 -1 -0.96 6.03 20 4 -1 18.62 10.92 -20 -4 0 25.64 17.31 20 -4 0 19.55 14.43 20 -4 0 4.30 4.70 20 4 0 19.84 8.32 20 4 0 16.30 9.14 20 4 0 5.39 6.58 20 4 0 5.45 6.51 20 -4 0 3.30 5.17 20 4 0 -4.88 8.68 20 -4 0 6.85 8.38 20 -4 1 4.39 6.17 20 -4 1 11.62 8.04 20 4 1 -5.87 7.38 20 -4 1 5.38 8.54 20 4 1 11.73 9.89 20 4 1 9.82 7.90 20 -4 1 -7.91 7.45 20 4 1 6.81 9.03 21 0 0 -19.46 10.57 21 0 0 1.11 7.85 21 0 0 8.40 10.54 21 0 1 2.53 8.22 21 -1 0 42.66 17.36 21 1 0 62.34 20.17 21 -1 0 40.77 12.94 21 -1 0 15.75 11.18 21 1 0 70.02 17.25 21 -1 0 61.80 18.97 21 1 0 82.05 21.40 0 0 0 0.00 0.00 TITL abs in Pca2(1) REM Pca2(1) (#29, found as P2(1)ca in -cba setting) CELL 1.54184 17.700270 12.089691 8.260058 90.0000 90.0000 90.0000 ZERR 8.00 0.000788 0.000575 0.000443 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y, z SYMM -x+1/2, y, z+1/2 SFAC C H N O UNIT 88.00 80.00 8.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 17197 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 O1 O 0.5861(2) 0.3014(3) 0.6842(5) 0.0377(10) Uani 1 1 d D . H1 H 0.636(2) 0.266(5) 0.713(10) 0.07(2) Uiso 1 1 d D . N1 N 0.7269(2) 0.2518(3) 0.6984(6) 0.0309(10) Uani 1 1 d . . C1 C 0.6063(3) 0.3834(4) 0.5770(6) 0.0296(12) Uani 1 1 d . . C2 C 0.5485(3) 0.4463(4) 0.5114(7) 0.0344(13) Uani 1 1 d . . H2 H 0.4976 0.4320 0.5414 0.041 Uiso 1 1 calc R U C3 C 0.5646(3) 0.5303(4) 0.4019(7) 0.0320(12) Uani 1 1 d . . H3 H 0.5244 0.5718 0.3559 0.038 Uiso 1 1 calc R U C4 C 0.6388(3) 0.5546(4) 0.3587(6) 0.0264(11) Uani 1 1 d . . C5 C 0.6962(3) 0.4897(4) 0.4250(6) 0.0269(11) Uani 1 1 d . . H5 H 0.7469 0.5047 0.3944 0.032 Uiso 1 1 calc R U C6 C 0.6826(3) 0.4032(4) 0.5346(7) 0.0266(11) Uani 1 1 d . . C7 C 0.7459(3) 0.3356(4) 0.5984(6) 0.0280(12) Uani 1 1 d . . C8 C 0.8221(3) 0.3547(4) 0.5590(6) 0.0308(12) Uani 1 1 d . . H8 H 0.8354 0.4140 0.4891 0.037 Uiso 1 1 calc R U C9 C 0.8778(3) 0.2868(5) 0.6223(7) 0.0346(13) Uani 1 1 d . . H9 H 0.9294 0.2992 0.5965 0.041 Uiso 1 1 calc R U C10 C 0.8571(3) 0.2001(4) 0.7242(7) 0.0366(14) Uani 1 1 d . . H10 H 0.8940 0.1514 0.7676 0.044 Uiso 1 1 calc R U C11 C 0.7820(3) 0.1873(4) 0.7599(7) 0.0335(13) Uani 1 1 d . . H11 H 0.7680 0.1298 0.8322 0.040 Uiso 1 1 calc R U C12 C 0.6576(3) 0.6483(4) 0.2414(7) 0.0314(12) Uani 1 1 d . . H12A H 0.6934 0.6209 0.1586 0.038 Uiso 1 1 calc R U H12B H 0.6109 0.6720 0.1852 0.038 Uiso 1 1 calc R U C13 C 0.6923(3) 0.7473(4) 0.3281(6) 0.0268(11) Uani 1 1 d . . C14 C 0.7713(3) 0.7567(4) 0.3425(7) 0.0284(12) Uani 1 1 d . . C15 C 0.8242(3) 0.6824(4) 0.2697(7) 0.0296(12) Uani 1 1 d . . H15 H 0.8057 0.6230 0.2055 0.036 Uiso 1 1 calc R U C16 C 0.9006(3) 0.6940(4) 0.2896(7) 0.0341(13) Uani 1 1 d . . H16 H 0.9339 0.6429 0.2391 0.041 Uiso 1 1 calc R U C17 C 0.9306(3) 0.7809(4) 0.3842(7) 0.0338(13) Uani 1 1 d . . H17 H 0.9836 0.7879 0.3983 0.041 Uiso 1 1 calc R U C18 C 0.8825(3) 0.8548(4) 0.4550(6) 0.0294(12) Uani 1 1 d . . H18 H 0.9027 0.9133 0.5182 0.035 Uiso 1 1 calc R U C19 C 0.8029(3) 0.8463(4) 0.4364(6) 0.0283(11) Uani 1 1 d . . C20 C 0.7551(3) 0.9226(4) 0.5109(7) 0.0281(11) Uani 1 1 d . . H20 H 0.7762 0.9800 0.5750 0.034 Uiso 1 1 calc R U C21 C 0.6764(3) 0.9162(4) 0.4932(7) 0.0280(12) Uani 1 1 d . . C22 C 0.6283(3) 0.9954(4) 0.5680(7) 0.0304(12) Uani 1 1 d . . H22 H 0.6499 1.0530 0.6311 0.037 Uiso 1 1 calc R U C23 C 0.5517(3) 0.9903(4) 0.5508(7) 0.0368(13) Uani 1 1 d . . H23 H 0.5201 1.0430 0.6027 0.044 Uiso 1 1 calc R U C24 C 0.5198(3) 0.9048(4) 0.4541(7) 0.0349(13) Uani 1 1 d . . H24 H 0.4666 0.9023 0.4398 0.042 Uiso 1 1 calc R U C25 C 0.5633(3) 0.8266(4) 0.3819(7) 0.0309(12) Uani 1 1 d . . H25 H 0.5399 0.7703 0.3191 0.037 Uiso 1 1 calc R U C26 C 0.6440(3) 0.8278(4) 0.3989(6) 0.0269(11) Uani 1 1 d . . 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 0.029(2) 0.032(2) 0.052(2) 0.0092(19) 0.0045(18) -0.0015(16) N1 0.031(2) 0.025(2) 0.037(2) -0.002(2) -0.003(2) -0.0014(18) C1 0.030(3) 0.024(3) 0.035(3) -0.001(2) 0.003(2) 0.000(2) C2 0.023(3) 0.033(3) 0.047(3) -0.002(3) 0.001(3) -0.003(2) C3 0.031(3) 0.027(3) 0.039(3) -0.004(3) -0.002(2) 0.001(2) C4 0.022(2) 0.024(2) 0.033(3) -0.004(2) -0.001(2) -0.0028(19) C5 0.021(3) 0.024(3) 0.037(3) -0.008(2) -0.002(2) -0.0018(19) C6 0.021(2) 0.018(2) 0.041(3) -0.007(2) -0.001(2) -0.0008(18) C7 0.027(3) 0.021(2) 0.036(3) -0.004(2) -0.003(2) 0.000(2) C8 0.029(3) 0.023(3) 0.040(3) 0.000(2) 0.003(2) 0.001(2) C9 0.024(3) 0.035(3) 0.045(3) -0.007(3) -0.004(2) 0.003(2) C10 0.035(3) 0.028(3) 0.046(4) -0.003(3) -0.007(3) 0.004(2) C11 0.034(3) 0.025(3) 0.041(3) -0.001(2) -0.007(3) -0.001(2) C12 0.027(3) 0.026(3) 0.041(3) 0.001(2) -0.002(2) -0.003(2) C13 0.024(2) 0.019(3) 0.038(3) 0.005(2) 0.000(2) 0.000(2) C14 0.023(3) 0.026(3) 0.037(3) 0.005(2) -0.001(2) -0.0009(19) C15 0.028(3) 0.024(3) 0.037(3) 0.002(2) 0.002(2) -0.002(2) C16 0.032(3) 0.031(3) 0.039(3) 0.000(2) 0.008(3) 0.005(2) C17 0.024(3) 0.035(3) 0.042(3) 0.004(3) 0.003(2) -0.003(2) C18 0.021(3) 0.026(3) 0.041(3) 0.002(2) -0.002(2) -0.003(2) C19 0.025(3) 0.024(3) 0.036(3) 0.003(2) 0.000(2) 0.000(2) C20 0.028(3) 0.019(2) 0.037(3) 0.000(2) -0.003(2) -0.002(2) C21 0.023(3) 0.024(3) 0.037(3) 0.001(2) -0.001(2) -0.001(2) C22 0.022(3) 0.022(3) 0.047(3) 0.000(2) -0.004(2) 0.001(2) C23 0.031(3) 0.031(3) 0.049(3) 0.001(3) 0.000(3) 0.008(2) C24 0.026(3) 0.030(3) 0.048(3) 0.002(3) -0.002(3) 0.001(2) C25 0.023(3) 0.027(3) 0.043(3) 0.002(2) -0.004(2) -0.003(2) C26 0.026(3) 0.022(2) 0.032(3) 0.006(2) 0.000(2) 0.000(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C1 O1 H1 103(4) C11 N1 C7 119.0(4) O1 C1 C2 117.1(5) O1 C1 C6 121.9(5) C2 C1 C6 121.0(5) C1 C2 C3 120.3(5) C1 C2 H2 119.8 C3 C2 H2 119.8 C2 C3 C4 121.0(5) C2 C3 H3 119.5 C4 C3 H3 119.5 C3 C4 C5 117.8(5) C3 C4 C12 121.6(4) C5 C4 C12 120.5(4) C4 C5 C6 123.2(5) C4 C5 H5 118.4 C6 C5 H5 118.4 C5 C6 C1 116.7(4) C5 C6 C7 120.7(4) C1 C6 C7 122.6(5) N1 C7 C8 120.2(5) N1 C7 C6 116.3(5) C8 C7 C6 123.5(5) C9 C8 C7 119.9(5) C9 C8 H8 120.1 C7 C8 H8 120.1 C8 C9 C10 119.2(5) C8 C9 H9 120.4 C10 C9 H9 120.4 C11 C10 C9 118.0(5) C11 C10 H10 121.0 C9 C10 H10 121.0 N1 C11 C10 123.8(5) N1 C11 H11 118.1 C10 C11 H11 118.1 C13 C12 C4 111.8(4) C13 C12 H12A 109.3 C4 C12 H12A 109.3 C13 C12 H12B 109.3 C4 C12 H12B 109.3 H12A C12 H12B 107.9 C14 C13 C26 120.4(5) C14 C13 C12 120.2(4) C26 C13 C12 119.3(4) C13 C14 C15 124.3(5) C13 C14 C19 119.3(5) C15 C14 C19 116.4(4) C16 C15 C14 122.1(5) C16 C15 H15 119.0 C14 C15 H15 119.0 C15 C16 C17 120.9(5) C15 C16 H16 119.5 C17 C16 H16 119.5 C18 C17 C16 119.3(5) C18 C17 H17 120.4 C16 C17 H17 120.4 C17 C18 C19 121.7(5) C17 C18 H18 119.2 C19 C18 H18 119.2 C20 C19 C18 120.4(5) C20 C19 C14 119.9(5) C18 C19 C14 119.7(5) C19 C20 C21 121.4(5) C19 C20 H20 119.3 C21 C20 H20 119.3 C20 C21 C22 120.8(5) C20 C21 C26 119.5(4) C22 C21 C26 119.7(4) C23 C22 C21 121.3(5) C23 C22 H22 119.4 C21 C22 H22 119.4 C22 C23 C24 119.1(5) C22 C23 H23 120.5 C24 C23 H23 120.5 C25 C24 C23 121.8(5) C25 C24 H24 119.1 C23 C24 H24 119.1 C24 C25 C26 121.0(5) C24 C25 H25 119.5 C26 C25 H25 119.5 C13 C26 C25 123.4(5) C13 C26 C21 119.5(4) C25 C26 C21 117.1(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.376(6) O1 H1 1.02(3) N1 C11 1.348(6) N1 C7 1.349(6) C1 C2 1.385(7) C1 C6 1.417(7) C2 C3 1.389(7) C2 H2 0.9500 C3 C4 1.393(7) C3 H3 0.9500 C4 C5 1.396(7) C4 C12 1.527(7) C5 C6 1.404(7) C5 H5 0.9500 C6 C7 1.483(7) C7 C8 1.408(7) C8 C9 1.384(7) C8 H8 0.9500 C9 C10 1.393(8) C9 H9 0.9500 C10 C11 1.371(8) C10 H10 0.9500 C11 H11 0.9500 C12 C13 1.524(7) C12 H12A 0.9900 C12 H12B 0.9900 C13 C14 1.409(7) C13 C26 1.421(7) C14 C15 1.430(7) C14 C19 1.444(7) C15 C16 1.370(7) C15 H15 0.9500 C16 C17 1.413(8) C16 H16 0.9500 C17 C18 1.365(7) C17 H17 0.9500 C18 C19 1.421(7) C18 H18 0.9500 C19 C20 1.395(7) C20 C21 1.402(7) C20 H20 0.9500 C21 C22 1.423(7) C21 C26 1.441(7) C22 C23 1.364(7) C22 H22 0.9500 C23 C24 1.423(8) C23 H23 0.9500 C24 C25 1.356(7) C24 H24 0.9500 C25 C26 1.437(7) C25 H25 0.9500 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1 H1 N1 1.02(3) 1.62(4) 2.566(5) 153(7) 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 O1 C1 C2 C3 -179.8(5) C6 C1 C2 C3 0.2(8) C1 C2 C3 C4 -1.4(8) C2 C3 C4 C5 1.9(7) C2 C3 C4 C12 -178.7(5) C3 C4 C5 C6 -1.3(7) C12 C4 C5 C6 179.4(4) C4 C5 C6 C1 0.1(7) C4 C5 C6 C7 178.8(5) O1 C1 C6 C5 -179.5(5) C2 C1 C6 C5 0.5(7) O1 C1 C6 C7 1.8(7) C2 C1 C6 C7 -178.2(5) C11 N1 C7 C8 0.2(7) C11 N1 C7 C6 179.9(5) C5 C6 C7 N1 -177.6(4) C1 C6 C7 N1 1.0(7) C5 C6 C7 C8 2.0(7) C1 C6 C7 C8 -179.4(5) N1 C7 C8 C9 0.4(8) C6 C7 C8 C9 -179.2(5) C7 C8 C9 C10 0.2(8) C8 C9 C10 C11 -1.3(8) C7 N1 C11 C10 -1.5(8) C9 C10 C11 N1 2.0(9) C3 C4 C12 C13 106.9(5) C5 C4 C12 C13 -73.7(6) C4 C12 C13 C14 92.5(6) C4 C12 C13 C26 -85.3(6) C26 C13 C14 C15 -177.3(5) C12 C13 C14 C15 4.9(8) C26 C13 C14 C19 2.8(7) C12 C13 C14 C19 -175.0(4) C13 C14 C15 C16 -178.9(5) C19 C14 C15 C16 1.0(8) C14 C15 C16 C17 0.1(8) C15 C16 C17 C18 -0.7(8) C16 C17 C18 C19 0.2(8) C17 C18 C19 C20 179.6(5) C17 C18 C19 C14 1.0(8) C13 C14 C19 C20 -0.3(7) C15 C14 C19 C20 179.8(5) C13 C14 C19 C18 178.4(5) C15 C14 C19 C18 -1.5(7) C18 C19 C20 C21 179.5(5) C14 C19 C20 C21 -1.8(8) C19 C20 C21 C22 -179.1(5) C19 C20 C21 C26 1.4(8) C20 C21 C22 C23 179.7(5) C26 C21 C22 C23 -0.8(8) C21 C22 C23 C24 -0.9(8) C22 C23 C24 C25 1.7(8) C23 C24 C25 C26 -0.7(8) C14 C13 C26 C25 176.6(5) C12 C13 C26 C25 -5.5(7) C14 C13 C26 C21 -3.3(7) C12 C13 C26 C21 174.6(5) C24 C25 C26 C13 179.0(5) C24 C25 C26 C21 -1.1(7) C20 C21 C26 C13 1.2(7) C22 C21 C26 C13 -178.3(5) C20 C21 C26 C25 -178.7(5) C22 C21 C26 C25 1.8(7)