#------------------------------------------------------------------------------ #$Date: 2019-06-12 12:40:06 +0300 (Wed, 12 Jun 2019) $ #$Revision: 215893 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551375.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_1551375 loop_ _publ_author_name 'Max J. Kory' 'Michael Worle' 'Thomas Weber' 'Payam Payamyar' 'Stan W. van de Poll' 'Julia Dshemuchadse' 'Nils Trapp' 'Dieter Schluter' _publ_section_title ; Gram-scale synthesis of two-dimensional polymer crystals and their structure analysis by X-ray diffraction ; _journal_name_full 'Nature Chemistry' _journal_page_first 779 _journal_page_last 784 _journal_paper_doi 10.1038/nchem.2007 _journal_volume 6 _journal_year 2014 _chemical_absolute_configuration unk _chemical_formula_moiety '1.5(C96 H48 N12 O12), 4(C6 H4.01 N2)' _chemical_formula_sum 'C168 H88 N26 O18' _chemical_formula_weight 2758.64 _chemical_name_systematic poly(1,5,10-(1,8)trianthracena-2,4,5,8,9,11-hexaoxa-3,7(1,3,5)ditriazinabicyclo[3.3.3]undecaphane) _space_group_crystal_system trigonal _space_group_IT_number 146 _space_group_name_Hall 'R 3' _space_group_name_H-M_alt 'R 3 :H' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 19.4976(6) _cell_length_b 19.4976(6) _cell_length_c 29.0508(16) _cell_measurement_reflns_used 5284 _cell_measurement_temperature 99.99 _cell_measurement_theta_max 63.472 _cell_measurement_theta_min 3.027 _cell_volume 9564.3(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics OLEX2 _computing_publication_material OLEX2 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 99.99 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 8.33 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device 'kappa-stage diffractometer' _diffrn_measurement_device_type 'D8 ApexII Dual Source with Cu-radiation' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'double mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0393 _diffrn_reflns_av_unetI/netI 0.0441 _diffrn_reflns_Laue_measured_fraction_full 0.960 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 18657 _diffrn_reflns_point_group_measured_fraction_full 0.876 _diffrn_reflns_point_group_measured_fraction_max 0.889 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 67.002 _diffrn_reflns_theta_min 3.027 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.788 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.5819 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0827 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.7730. The \l/2 correction factor is 0.0000. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_meas . _exptl_crystal_description prism _exptl_crystal_F_000 4266 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.562 _refine_diff_density_min -0.318 _refine_diff_density_rms 0.097 _refine_ls_abs_structure_details ; Flack x determined using 1822 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.17(15) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 580 _refine_ls_number_reflns 6751 _refine_ls_number_restraints 28 _refine_ls_restrained_S_all 1.163 _refine_ls_R_factor_all 0.1256 _refine_ls_R_factor_gt 0.0987 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2715 _refine_ls_wR_factor_ref 0.3055 _reflns_Friedel_coverage 0.824 _reflns_Friedel_fraction_full 0.791 _reflns_Friedel_fraction_max 0.803 _reflns_number_gt 4672 _reflns_number_total 6751 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nchem.2007-s4.cif _cod_data_source_block 3 _cod_original_cell_volume 9564.2(8) _cod_original_sg_symbol_H-M 'R 3' _cod_database_code 1551375 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.940 _shelx_estimated_absorpt_t_min 0.925 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Shared sites {N3, N3C} {C17, C17C} {C18, C18C} {N19, C23C} {C20, C20C} {C21, C21C} {C22, C22C} {C23, N19C} {N3A, N3D} {C17A, C17D} {C18A, C18D} {N19A, C23D} {C20A, C20D} {C21A, C21D} {C22A, C22D} {C23A, N19D} {N3B, N3E} {C17B, C17E} {C18B, C18E} {N19B, C23E} {C20B, C20E} {C21B, C21E} {C22B, C22E} {C23B, N19E} 3. Restrained planarity N3A, C17A, C18A, N19A, C20A, C21A, C22A, C23A with sigma of 0.1 N3A, C17A, C18A, N19A, C20A, C21A, C22A, C23A with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uiso(C17B) = Uiso(C18B) = Uiso(N19B) = Uiso(C20B) = Uiso(C21B) = Uiso(C22B) = Uiso(C23B) = Uiso(C17E) = Uiso(C18E) = Uiso(C23E) = Uiso(C20E) = Uiso(C21E) = Uiso(C22E) = Uiso(N19E) = Uiso(N3B) = Uiso(N3E) Uiso(N3) = Uiso(C17) = Uiso(C18) = Uiso(N19) = Uiso(C20) = Uiso(C21) = Uiso(C22) = Uiso(C23) = Uiso(N3C) = Uiso(C17C) = Uiso(C18C) = Uiso(C23C) = Uiso(C20C) = Uiso(C21C) = Uiso(C22C) = Uiso(N19C) = Uiso(N3A) = Uiso(C17A) = Uiso(C18A) = Uiso(N19A) = Uiso(C20A) = Uiso(C21A) = Uiso(C22A) = Uiso(C23A) = Uiso(N3D) = Uiso(C17D) = Uiso(C18D) = Uiso(C23D) = Uiso(C20D) = Uiso(C21D) = Uiso(C22D) = Uiso(N19D) 5. Same fragment restrains {N3B, C17B, C18B, N19B, C20B, C21B, C22B, C23B} as {N3, C17, C18, N19, C20, C21, C22, C23} 6. Others Sof(H21D)=0.505*(1-FVAR(2)) Sof(N3A)=Sof(C17A)=Sof(C18A)=Sof(N19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)= Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(N3D)=Sof(C17D)=Sof(C18D)= Sof(N19D)=Sof(C20D)=Sof(H20D)=Sof(C21D)=Sof(C22D)=Sof(H22D)=Sof(C23D)= Sof(H23D)=0.5*(1-FVAR(2)) Sof(N3)=Sof(C17)=Sof(C18)=Sof(N19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)= Sof(H22)=Sof(C23)=Sof(H23)=Sof(N3C)=Sof(C17C)=Sof(C18C)=Sof(N19C)=Sof(C20C)= Sof(H20C)=Sof(C21C)=Sof(H21C)=Sof(C22C)=Sof(H22C)=Sof(C23C)=Sof(H23C)=0.5* FVAR(2) Sof(H21)=0.505*FVAR(2) Fixed Sof: N3B(0.16667) C17B(0.16667) C18B(0.16667) N19B(0.16667) C20B(0.16667) H20B(0.16667) C21B(0.16667) H21B(0.16667) C22B(0.16667) H22B(0.16667) C23B(0.16667) H23B(0.16667) N3E(0.16667) C17E(0.16667) C18E(0.16667) N19E(0.16667) C20E(0.16667) H20E(0.16667) C21E(0.16667) H21E(0.16667) C22E(0.16667) H22E(0.16667) C23E(0.16667) H23E(0.16667) 7.a Ternary CH refined with riding coordinates: C6(H6), C6A(H6A), C13(H13), C13A(H13A) 7.b Aromatic/amide H refined with riding coordinates: C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C8(H8), C8A(H8A), C9(H9), C9A(H9A), C10(H10), C10A(H10A), C2B(H2B), C3B(H3B), C4B(H4B), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C13B(H13B), C20(H20), C21(H21), C22(H22), C23(H23), C20C(H20C), C21C(H21C), C22C(H22C), C23C(H23C), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C20D(H20D), C21D(H21D), C22D(H22D), C23D(H23D), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C20E(H20E), C21E(H21E), C22E(H22E), C23E(H23E) 7.c Fitted hexagon refined as free rotating group: C18(N19,C20,C21,C22,C23), C18A(N19A,C20A,C21A,C22A,C23A), C18B(N19B,C20B,C21B, C22B,C23B) ; _shelx_res_file ; TITL cu_sc180713_0m in R3 CELL 1.54178 19.4976 19.4976 29.0508 90 90 120 ZERR 3 0.0006 0.0006 0.0016 0 0 0 LATT -3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H N O UNIT 504.00036 264.00024 78.00012 54 FLAT N3A > C23A FLAT N3A > C23A EADP C17B C18B N19B C20B C21B C22B C23B C17E C18E C23E C20E C21E C22E N19E = N3B N3E EADP N3 C17 C18 N19 C20 C21 C22 C23 N3C C17C C18C C23C C20C C21C C22C N19C = N3A C17A C18A N19A C20A C21A C22A C23A N3D C17D C18D C23D C20D C21D C22D N19D EXYZ N3 N3C EXYZ C17 C17C EXYZ C18 C18C EXYZ N19 C23C EXYZ C20 C20C EXYZ C21 C21C EXYZ C22 C22C EXYZ C23 N19C EXYZ N3A N3D EXYZ C17A C17D EXYZ C18A C18D EXYZ N19A C23D EXYZ C20A C20D EXYZ C21A C21D EXYZ C22A C22D EXYZ C23A N19D EXYZ N3B N3E EXYZ C17B C17E EXYZ C18B C18E EXYZ N19B C23E EXYZ C20B C20E EXYZ C21B C21E EXYZ C22B C22E EXYZ C23B N19E L.S. 12 PLAN 50 SIZE 0.08 0.09 0.1 TEMP -173.16 REM Best SHELXD solution FINAL CC 65.87 REM Fragments: 97 1 rem SAME 0.01 0.02 N3B > C23B fmap 2 acta REM D:/SMoCC_Strukturen/sc180713/work_old/cu_sc180713_0m.hkl WGHT 0.200000 FVAR 0.14187 0.55030 O1 4 0.431005 0.611799 0.205069 11.00000 0.03537 0.04040 = 0.14067 0.01018 0.01446 0.02068 O1A 4 0.554378 0.369047 0.200311 11.00000 0.03206 0.02686 = 0.15815 0.00074 -0.00349 0.01706 O2 4 0.445171 0.629846 0.369938 11.00000 0.03886 0.05168 = 0.14965 0.00293 0.00199 0.02680 O2A 4 0.568858 0.387522 0.365885 11.00000 0.05437 0.04679 = 0.13363 0.00655 0.00005 0.02847 N1 3 0.301794 0.585888 0.205848 11.00000 0.03551 0.03729 = 0.10675 0.00403 0.00215 0.01746 N1A 3 0.686871 0.411430 0.199522 11.00000 0.02306 0.02427 = 0.14355 0.00613 0.00491 0.00695 N2 3 0.412839 0.723854 0.369748 11.00000 0.04627 0.04237 = 0.10630 0.00314 0.00808 0.01930 N2A 3 0.697326 0.414266 0.365134 11.00000 0.05052 0.04672 = 0.11546 -0.00287 0.00701 0.02412 C1 1 0.402631 0.529669 0.208595 11.00000 0.04024 0.03815 = 0.12673 0.00128 0.00927 0.01974 C1A 1 0.573669 0.449339 0.199018 11.00000 0.03098 0.03982 = 0.14662 -0.00288 0.00088 0.01488 C2 1 0.364584 0.478678 0.170610 11.00000 0.05842 0.06517 = 0.11694 0.00534 0.00592 0.03469 AFIX 43 H2 2 0.351729 0.497643 0.143719 11.00000 -1.20000 AFIX 0 C2A 1 0.594625 0.488360 0.157506 11.00000 0.05455 0.05053 = 0.12987 0.01740 0.02806 0.02799 AFIX 43 H2A 2 0.598813 0.463195 0.130511 11.00000 -1.20000 AFIX 0 C3 1 0.346764 0.400700 0.173830 11.00000 0.06202 0.06084 = 0.12912 -0.01306 -0.00735 0.03341 AFIX 43 H3 2 0.321553 0.365517 0.148829 11.00000 -1.20000 AFIX 0 C3A 1 0.609624 0.566627 0.156352 11.00000 0.06884 0.05875 = 0.16264 0.02884 0.03866 0.03893 AFIX 43 H3A 2 0.624934 0.595726 0.128369 11.00000 -1.20000 AFIX 0 C4 1 0.364948 0.374325 0.212218 11.00000 0.03613 0.03847 = 0.17149 -0.01828 0.00619 0.01943 AFIX 43 H4 2 0.351841 0.320444 0.213768 11.00000 -1.20000 AFIX 0 C4A 1 0.602198 0.600384 0.195192 11.00000 0.04169 0.03794 = 0.16656 0.00757 0.00843 0.01676 AFIX 43 H4A 2 0.614517 0.654056 0.194088 11.00000 -1.20000 AFIX 0 C5 1 0.403600 0.425252 0.250925 11.00000 0.04221 0.03800 = 0.14282 0.00020 -0.00454 0.02217 C5A 1 0.577222 0.559788 0.236823 11.00000 0.03637 0.03067 = 0.14327 0.00100 -0.00192 0.01753 C6 1 0.436797 0.403361 0.290386 11.00000 0.03611 0.04641 = 0.13933 -0.00681 -0.00454 0.02558 AFIX 13 H6 2 0.410065 0.344315 0.292266 11.00000 -1.20000 AFIX 0 C6A 1 0.561401 0.592208 0.280619 11.00000 0.04852 0.02202 = 0.15522 0.00025 0.00511 0.01479 AFIX 13 H6A 2 0.589049 0.651218 0.277980 11.00000 -1.20000 AFIX 0 C7 1 0.418003 0.434777 0.334267 11.00000 0.04843 0.04694 = 0.16066 0.00267 -0.01287 0.02298 C7A 1 0.593072 0.572332 0.320980 11.00000 0.03817 0.03911 = 0.14544 -0.00605 -0.01514 0.02041 C8 1 0.393964 0.395234 0.374651 11.00000 0.04869 0.05866 = 0.15462 0.02522 0.01933 0.03136 AFIX 43 H8 2 0.383656 0.342250 0.376383 11.00000 -1.20000 AFIX 0 C8A 1 0.629012 0.621698 0.356217 11.00000 0.04803 0.05205 = 0.15681 -0.02578 -0.01764 0.03305 AFIX 43 H8A 2 0.640559 0.675062 0.354185 11.00000 -1.20000 AFIX 0 C9 1 0.384148 0.430300 0.413298 11.00000 0.05592 0.07262 = 0.13620 0.02716 0.01906 0.03126 AFIX 43 H9 2 0.366438 0.401171 0.441195 11.00000 -1.20000 AFIX 0 C9A 1 0.649975 0.595759 0.396260 11.00000 0.07095 0.06593 = 0.15153 -0.03226 -0.01269 0.04468 AFIX 43 H9A 2 0.675248 0.631296 0.421107 11.00000 -1.20000 AFIX 0 C10 1 0.400387 0.509816 0.411623 11.00000 0.06849 0.07299 = 0.15082 0.00532 0.00946 0.04720 AFIX 43 H10 2 0.394220 0.534816 0.438105 11.00000 -1.20000 AFIX 0 C10A 1 0.633400 0.517666 0.399176 11.00000 0.07098 0.07036 = 0.13854 -0.01106 -0.00005 0.04360 AFIX 43 H10A 2 0.647007 0.498553 0.425714 11.00000 -1.20000 AFIX 0 C11 1 0.424626 0.548349 0.371591 11.00000 0.04139 0.05135 = 0.13876 0.01787 0.00358 0.02850 C11A 1 0.596776 0.469686 0.362310 11.00000 0.04231 0.04684 = 0.12621 -0.00988 0.00246 0.02285 C12 1 0.435520 0.515310 0.331731 11.00000 0.04909 0.04694 = 0.14087 -0.00543 -0.01273 0.03606 C12A 1 0.577666 0.493329 0.322686 11.00000 0.04010 0.04374 = 0.12856 -0.00703 -0.00535 0.02523 C13 1 0.467591 0.559949 0.286701 11.00000 0.04429 0.04365 = 0.14186 -0.00715 -0.00310 0.03003 AFIX 13 H13 2 0.458656 0.606177 0.286227 11.00000 -1.20000 AFIX 0 C13A 1 0.532618 0.439269 0.285220 11.00000 0.03894 0.03680 = 0.14530 0.01392 0.00528 0.02116 AFIX 13 H13A 2 0.542707 0.393792 0.286118 11.00000 -1.20000 AFIX 0 C14 1 0.421205 0.504693 0.247770 11.00000 0.03845 0.03378 = 0.13458 -0.00428 -0.01390 0.01828 C14A 1 0.562730 0.481303 0.239173 11.00000 0.03999 0.03411 = 0.14816 -0.00632 -0.01706 0.01552 C15 1 0.378985 0.636735 0.206537 11.00000 0.03801 0.03501 = 0.09666 -0.00210 0.00067 0.01629 C15A 1 0.612561 0.353330 0.199538 11.00000 0.02759 0.03087 = 0.11181 -0.00241 -0.00392 0.01119 C16 1 0.384946 0.646797 0.369906 11.00000 0.04816 0.05204 = 0.11021 0.00314 0.01194 0.03272 C16A 1 0.621361 0.361257 0.365789 11.00000 0.04969 0.05328 = 0.09574 0.00925 0.00361 0.03165 O1B 4 0.537457 0.341489 0.482131 11.00000 0.05643 0.05684 = 0.14803 0.00613 -0.00916 0.02999 O2B 4 0.543107 0.353945 0.649748 11.00000 0.05409 0.05916 = 0.13514 0.00426 -0.00034 0.03078 N1B 3 0.669419 0.404651 0.482954 11.00000 0.05607 0.06694 = 0.11439 0.00651 0.00032 0.03005 N2B 3 0.674697 0.407104 0.647565 11.00000 0.05140 0.06905 = 0.11835 0.00063 -0.00173 0.03449 C1B 1 0.462131 0.274125 0.483289 11.00000 0.06235 0.06104 = 0.13193 -0.00700 -0.01215 0.03706 C2B 1 0.424605 0.241374 0.443053 11.00000 0.07931 0.09255 = 0.13193 -0.01346 -0.01752 0.05128 AFIX 43 H2B 2 0.449649 0.263622 0.414507 11.00000 -1.20000 AFIX 0 C3B 1 0.348195 0.174102 0.443949 11.00000 0.09089 0.10407 = 0.19197 -0.05095 -0.05104 0.05848 AFIX 43 H3B 2 0.322753 0.149693 0.415857 11.00000 -1.20000 AFIX 0 C4B 1 0.312452 0.145330 0.482477 11.00000 0.07203 0.05869 = 0.20327 -0.03514 -0.04478 0.04518 AFIX 43 H4B 2 0.260415 0.100789 0.482431 11.00000 -1.20000 AFIX 0 C5B 1 0.350355 0.179798 0.525381 11.00000 0.04852 0.05190 = 0.18320 -0.00657 -0.01155 0.03221 C6B 1 0.310077 0.153163 0.569252 11.00000 0.04568 0.05373 = 0.17866 0.00256 0.00230 0.02924 AFIX 43 H6B 2 0.256493 0.111519 0.569364 11.00000 -1.20000 AFIX 0 C7B 1 0.346131 0.185658 0.611115 11.00000 0.06149 0.04728 = 0.18134 0.01093 0.00154 0.03087 C8B 1 0.308119 0.165649 0.653207 11.00000 0.06844 0.05731 = 0.20471 0.02479 0.03268 0.03256 AFIX 43 H8B 2 0.253971 0.125437 0.654249 11.00000 -1.20000 AFIX 0 C9B 1 0.344436 0.200592 0.692618 11.00000 0.08665 0.07647 = 0.19354 0.03511 0.05115 0.05572 AFIX 43 H9B 2 0.317416 0.183381 0.721194 11.00000 -1.20000 AFIX 0 C10B 1 0.424165 0.263923 0.690956 11.00000 0.07124 0.06550 = 0.17561 0.00412 0.00985 0.04036 AFIX 43 H10B 2 0.449324 0.290995 0.718541 11.00000 -1.20000 AFIX 0 C11B 1 0.464974 0.286417 0.650748 11.00000 0.05672 0.06726 = 0.13371 0.02441 0.01885 0.03639 C12B 1 0.428001 0.252927 0.609892 11.00000 0.05054 0.05289 = 0.11595 0.00462 -0.00774 0.02477 C13B 1 0.466123 0.280212 0.567562 11.00000 0.04878 0.04916 = 0.13326 0.00155 -0.00791 0.02925 AFIX 43 H13B 2 0.519043 0.323164 0.566690 11.00000 -1.20000 AFIX 0 C14B 1 0.427610 0.245345 0.527056 11.00000 0.05179 0.05687 = 0.13879 0.00065 -0.00342 0.03446 C15B 1 0.602481 0.334737 0.482546 11.00000 0.07037 0.05519 = 0.10054 0.00115 -0.00665 0.02443 C16B 1 0.606028 0.340666 0.648183 11.00000 0.05187 0.07233 = 0.08546 -0.00197 -0.00250 0.02907 SAME 0.01 0.02 N3B > C23B PART 1 N3 3 0.646433 0.527191 0.711068 20.50000 0.11371 C17 1 0.619024 0.524938 0.679671 20.50000 0.11371 AFIX 66 C18 1 0.579062 0.526004 0.638914 20.50000 0.11371 N19 3 0.515276 0.538297 0.644857 20.50000 0.11371 C20 1 0.475836 0.544776 0.606717 20.50000 0.11371 AFIX 43 H20 2 0.432241 0.553178 0.610779 20.50000 -1.20000 AFIX 65 C21 1 0.500181 0.538961 0.562634 20.50000 0.11371 AFIX 43 H21 2 0.473226 0.543388 0.536567 20.50500 -1.20000 AFIX 65 C22 1 0.563967 0.526667 0.556690 20.50000 0.11371 AFIX 43 H22 2 0.580606 0.522692 0.526560 20.50000 -1.20000 AFIX 65 C23 1 0.603408 0.520188 0.594829 20.50000 0.11371 AFIX 43 H23 2 0.647003 0.511786 0.590767 20.50000 -1.20000 AFIX 0 PART 0 PART 3 N3C 3 0.646433 0.527191 0.711068 20.50000 0.11371 C17C 1 0.619024 0.524938 0.679671 20.50000 0.11371 C18C 1 0.579062 0.526004 0.638914 20.50000 0.11371 N19C 3 0.603408 0.520188 0.594829 20.50000 0.11371 C20C 1 0.475836 0.544776 0.606717 20.50000 0.11371 AFIX 43 H20C 2 0.432241 0.553178 0.610779 20.50000 -1.20000 AFIX 0 C21C 1 0.500181 0.538961 0.562634 20.50000 0.11371 AFIX 43 H21C 2 0.473226 0.543388 0.536567 20.50000 -1.20000 AFIX 0 C22C 1 0.563967 0.526667 0.556690 20.50000 0.11371 AFIX 43 H22C 2 0.580606 0.522692 0.526560 20.50000 -1.20000 AFIX 0 C23C 1 0.515276 0.538297 0.644857 20.50000 0.11371 AFIX 43 H23C 2 0.498637 0.542272 0.674986 20.50000 -1.20000 AFIX 0 PART 0 PART 2 N3A 3 0.484974 0.475329 0.685694 -20.50000 0.11371 C17A 1 0.502508 0.492904 0.651833 -20.50000 0.11371 AFIX 66 C18A 1 0.534238 0.520796 0.605385 -20.50000 0.11371 N19A 3 0.479566 0.528034 0.578162 -20.50000 0.11371 C20A 1 0.486522 0.529942 0.530498 -20.50000 0.11371 AFIX 43 H20A 2 0.449156 0.534888 0.511892 -20.50000 -1.20000 AFIX 65 C21A 1 0.548149 0.524612 0.510056 -20.50000 0.11371 AFIX 43 H21A 2 0.552902 0.525916 0.477480 -20.50000 -1.20000 AFIX 65 C22A 1 0.602821 0.517375 0.537280 -20.50000 0.11371 AFIX 43 H22A 2 0.644940 0.513732 0.523309 -20.50000 -1.20000 AFIX 65 C23A 1 0.595866 0.515467 0.584944 -20.50000 0.11371 AFIX 43 H23A 2 0.633232 0.510520 0.603550 -20.50000 -1.20000 AFIX 0 PART 0 PART 4 N3D 3 0.484974 0.475329 0.685694 -20.50000 0.11371 C17D 1 0.502508 0.492904 0.651833 -20.50000 0.11371 C18D 1 0.534238 0.520796 0.605385 -20.50000 0.11371 N19D 3 0.595866 0.515467 0.584944 -20.50000 0.11371 C20D 1 0.486522 0.529942 0.530498 -20.50000 0.11371 AFIX 43 H20D 2 0.449156 0.534888 0.511892 -20.50000 -1.20000 AFIX 0 C21D 1 0.548149 0.524612 0.510056 -20.50000 0.11371 AFIX 43 H21D 2 0.552902 0.525916 0.477480 -20.50500 -1.20000 AFIX 0 C22D 1 0.602821 0.517375 0.537280 -20.50000 0.11371 AFIX 43 H22D 2 0.644940 0.513732 0.523309 -20.50000 -1.20000 AFIX 0 C23D 1 0.479566 0.528034 0.578162 -20.50000 0.11371 AFIX 43 H23D 2 0.437447 0.531676 0.592132 -20.50000 -1.20000 AFIX 0 PART 0 PART -1 N3B 3 0.685879 0.533991 0.752589 10.16667 0.13724 C17B 1 0.689699 0.482504 0.756447 10.16667 0.13724 AFIX 66 C18B 1 0.690638 0.409786 0.754828 10.16667 0.13724 N19B 3 0.763826 0.413976 0.757427 10.16667 0.13724 C20B 1 0.767803 0.345049 0.761743 10.16667 0.13724 AFIX 43 H20B 2 0.817824 0.347913 0.763520 10.16667 -1.20000 AFIX 65 C21B 1 0.698593 0.271931 0.763460 10.16667 0.13724 AFIX 43 H21B 2 0.701312 0.224822 0.766410 10.16667 -1.20000 AFIX 65 C22B 1 0.625405 0.267739 0.760861 10.16667 0.13724 AFIX 43 H22B 2 0.578103 0.217766 0.762034 10.16667 -1.20000 AFIX 65 C23B 1 0.621426 0.336666 0.756545 10.16667 0.13724 AFIX 43 H23B 2 0.571405 0.333802 0.754768 10.16667 -1.20000 AFIX 0 PART 0 PART -2 N3E 3 0.685879 0.533991 0.752589 10.16667 0.13724 C17E 1 0.689699 0.482504 0.756447 10.16667 0.13724 C18E 1 0.690638 0.409786 0.754828 10.16667 0.13724 N19E 3 0.621426 0.336666 0.756545 10.16667 0.13724 C20E 1 0.767803 0.345049 0.761743 10.16667 0.13724 AFIX 43 H20E 2 0.817824 0.347913 0.763520 10.16667 -1.20000 AFIX 0 C21E 1 0.698593 0.271931 0.763460 10.16667 0.13724 AFIX 43 H21E 2 0.701312 0.224822 0.766410 10.16667 -1.20000 AFIX 0 C22E 1 0.625405 0.267739 0.760861 10.16667 0.13724 AFIX 43 H22E 2 0.578103 0.217766 0.762034 10.16667 -1.20000 AFIX 0 C23E 1 0.763826 0.413976 0.757427 10.16667 0.13724 AFIX 43 H23E 2 0.811128 0.463949 0.756253 10.16667 -1.20000 AFIX 0 HKLF 4 REM cu_sc180713_0m in R3 REM R1 = 0.0987 for 4672 Fo > 4sig(Fo) and 0.1256 for all 6751 data REM 580 parameters refined using 28 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.562, deepest hole -0.318, 1-sigma level 0.097 Q1 1 0.4206 0.5421 0.3137 11.00000 0.05 0.56 Q2 1 0.6102 0.6111 0.2523 11.00000 0.05 0.53 Q3 1 0.4700 0.5415 0.6260 11.00000 0.05 0.52 Q4 1 0.3853 0.3839 0.3189 11.00000 0.05 0.51 Q5 1 0.5777 0.4583 0.2606 11.00000 0.05 0.49 Q6 1 0.2668 0.1336 0.6062 11.00000 0.05 0.49 Q7 1 0.5891 0.5322 0.6141 11.00000 0.05 0.47 Q8 1 0.6031 0.5837 0.2802 11.00000 0.05 0.43 Q9 1 0.5513 0.3598 0.1592 11.00000 0.05 0.41 Q10 1 0.4184 0.5197 0.2941 11.00000 0.05 0.41 Q11 1 0.3988 0.4167 0.2915 11.00000 0.05 0.40 Q12 1 0.5852 0.4871 0.2851 11.00000 0.05 0.40 Q13 1 0.6313 0.5253 0.5626 11.00000 0.05 0.39 Q14 1 0.6110 0.5729 0.2147 11.00000 0.05 0.39 Q15 1 0.5892 0.4791 0.2113 11.00000 0.05 0.38 Q16 1 0.4098 0.5176 0.3582 11.00000 0.05 0.38 Q17 1 0.6062 0.5822 0.3662 11.00000 0.05 0.38 Q18 1 0.5778 0.4498 0.1672 11.00000 0.05 0.38 Q19 1 0.5084 0.5274 0.5443 11.00000 0.05 0.38 Q20 1 0.4033 0.4411 0.4532 11.00000 0.05 0.38 Q21 1 0.4352 0.6209 0.1671 11.00000 0.05 0.36 Q22 1 0.5764 0.3626 0.2322 11.00000 0.05 0.36 Q23 1 0.6024 0.5576 0.1197 11.00000 0.05 0.36 Q24 1 0.3475 0.1909 0.6516 11.00000 0.05 0.36 Q25 1 0.3027 0.5964 0.1709 11.00000 0.05 0.35 Q26 1 0.5825 0.4757 0.1214 11.00000 0.05 0.35 Q27 1 0.4468 0.6378 0.4103 11.00000 0.05 0.35 Q28 1 0.4250 0.5552 0.4046 11.00000 0.05 0.34 Q29 1 0.5128 0.5365 0.6045 11.00000 0.05 0.33 Q30 1 0.3116 0.1656 0.6905 11.00000 0.05 0.32 Q31 1 0.4098 0.7215 0.4082 11.00000 0.05 0.32 Q32 1 0.5676 0.3830 0.4063 11.00000 0.05 0.32 Q33 1 0.6074 0.5232 0.6606 11.00000 0.05 0.32 Q34 1 0.6942 0.4122 0.4027 11.00000 0.05 0.32 Q35 1 0.6865 0.4125 0.1590 11.00000 0.05 0.31 Q36 1 0.3830 0.4094 0.2071 11.00000 0.05 0.31 Q37 1 0.4134 0.4222 0.3750 11.00000 0.05 0.31 Q38 1 0.3214 0.1602 0.5157 11.00000 0.05 0.30 Q39 1 0.5986 0.5932 0.1629 11.00000 0.05 0.30 Q40 1 0.4385 0.2378 0.4823 11.00000 0.05 0.29 Q41 1 0.3452 0.1701 0.3910 11.00000 0.05 0.29 Q42 1 0.4330 0.2832 0.5557 11.00000 0.05 0.29 Q43 1 0.3737 0.6355 0.1683 11.00000 0.05 0.29 Q44 1 0.6802 0.4073 0.5254 11.00000 0.05 0.28 Q45 1 0.6517 0.3773 0.6877 11.00000 0.05 0.27 Q46 1 0.3446 0.2009 0.7359 11.00000 0.05 0.27 Q47 1 0.6805 0.4008 0.3245 11.00000 0.05 0.27 Q48 1 0.5942 0.5064 0.3777 11.00000 0.05 0.27 Q49 1 0.5961 0.3441 0.7002 11.00000 0.05 0.27 Q50 1 0.3880 0.4228 0.3565 11.00000 0.05 0.27 ; _shelx_res_checksum 14394 _shelx_hkl_file ; 1 -2 0 854.872 48.259 2 1 1 0 861.874 46.525 4 -2 1 0 922.313 77.812 11 -1 2 0 910.801 48.259 2 -1 -1 0 885.001 46.523 4 -1 2 0 934.939 46.561 4 -1 -1 0 855.426 48.225 2 -1 -1 0 898.990 49.583 3 -3 3 0 611.171 33.283 2 0 -3 0 611.519 34.187 3 0 -3 0 606.369 33.361 2 -3 3 0 657.939 32.105 4 -3 3 0 623.511 53.691 11 0 3 0 631.001 32.162 4 0 3 0 598.614 33.348 2 3 -3 0 586.439 33.323 2 -3 0 0 610.034 34.254 3 -3 0 0 594.526 53.719 11 2 2 0 6081.49 342.72 2 2 -4 0 6062.34 342.79 2 2 2 0 6426.65 330.75 4 -4 2 0 6402.87 552.82 11 -2 4 0 6567.51 330.92 4 -2 -2 0 6248.56 342.72 2 -2 4 0 6595.28 342.79 2 -2 -2 0 6511.61 330.74 4 -2 -2 0 6150.26 552.73 11 -2 -2 0 6308.19 352.32 3 4 -5 0 6508.99 362.05 2 1 4 0 6560.12 362.04 2 1 4 0 6950.93 349.39 4 -5 1 0 6920.75 583.91 11 -1 -4 0 6500.13 362.04 2 -1 -4 0 6540.74 372.08 3 -4 5 0 6574.97 361.99 2 -4 5 0 6411.81 481.88 1 -1 -4 0 6583.32 349.36 4 -4 5 0 7109.27 583.79 11 -4 5 0 6935.96 349.35 4 -5 4 0 2688.75 137.73 4 1 -5 0 2579.50 146.75 3 4 1 0 2447.19 137.77 4 -5 4 0 2524.78 190.20 1 -5 4 0 2589.89 142.78 2 1 -5 0 2681.15 142.97 2 -5 4 0 2761.52 230.44 11 -4 -1 0 2729.37 230.44 11 -4 -1 0 2629.42 146.89 3 5 -4 0 2605.31 142.87 2 -1 5 0 2716.49 137.92 4 -1 5 0 2708.84 142.95 2 3 3 0 765.568 37.150 4 3 3 0 668.195 38.503 2 -6 3 0 749.485 62.189 11 3 -6 0 716.551 38.661 2 -6 3 0 666.804 51.258 1 -3 -3 0 742.272 37.062 4 -3 -3 0 711.750 62.020 11 -3 -3 0 673.996 38.468 2 -3 -3 0 685.884 39.592 3 -3 6 0 718.028 37.201 4 -3 6 0 720.721 38.602 2 -3 6 0 672.090 51.253 1 -6 6 0 343.305 25.359 1 6 0 0 304.874 18.111 4 0 -6 0 360.435 19.169 2 0 -6 0 339.089 19.416 3 -6 6 0 355.667 30.595 11 0 -6 0 343.562 18.374 4 -6 6 0 335.460 18.930 2 -6 6 0 370.224 18.219 4 -6 0 0 352.306 30.705 11 0 6 0 350.009 18.388 4 0 6 0 347.163 19.132 2 6 -6 0 348.661 19.105 2 5 -7 0 174.843 9.598 2 -7 2 0 161.905 12.370 1 2 5 0 169.314 9.483 2 2 5 0 163.349 9.029 4 -7 2 0 160.828 15.145 11 -5 7 0 163.152 14.810 11 -2 -5 0 164.594 8.957 4 -5 7 0 169.057 9.397 2 -2 -5 0 163.370 9.570 3 -2 -5 0 163.243 9.428 2 -5 7 0 166.411 8.983 4 -5 7 0 165.751 12.488 1 -7 5 0 394.290 25.087 2 2 -7 0 478.215 24.519 4 2 -7 0 478.451 25.521 2 -7 5 0 467.902 33.760 1 -7 5 0 478.561 40.885 11 5 2 0 468.752 24.331 4 -5 -2 0 447.138 40.785 11 -2 7 0 480.199 25.465 2 -2 7 0 474.197 24.490 4 -5 -2 0 464.645 26.081 3 1 7 0 116.789 7.103 2 1 7 0 124.021 6.753 4 -8 1 0 109.512 11.194 11 7 -8 0 114.628 7.130 2 -7 8 0 119.562 6.873 2 -7 8 0 119.703 6.508 4 -7 8 0 112.419 10.918 11 -1 -7 0 123.694 7.134 2 -7 8 0 124.881 9.320 1 -1 -7 0 115.606 6.661 4 4 -8 0 682.067 37.150 2 4 4 0 678.414 35.637 4 -8 4 0 653.892 49.190 1 -8 4 0 706.924 59.712 11 -4 -4 0 647.382 36.870 2 -4 -4 0 665.366 38.004 3 -4 8 0 707.593 35.710 4 1 -8 0 2076.46 110.78 2 -8 7 0 1950.48 110.45 2 -8 7 0 1979.04 147.28 1 1 -8 0 2101.11 106.83 4 -8 7 0 2129.36 178.43 11 -1 8 0 1999.75 110.74 2 -7 -1 0 1993.23 178.42 11 -1 8 0 2085.77 106.83 4 -9 3 0 33.0357 4.3505 11 6 -9 0 33.3887 3.0599 2 -9 3 0 34.0009 3.3622 1 3 6 0 32.4139 2.5317 4 6 -9 0 30.1065 2.6872 4 3 6 0 29.6242 2.8261 2 -6 9 0 26.5183 3.4761 1 -3 -6 0 30.9442 2.3145 4 -6 9 0 29.4244 2.4013 4 -3 -6 0 29.2026 2.7542 2 -6 9 0 31.2048 2.7105 2 3 -9 0 3832.21 210.30 2 3 -9 0 3950.19 202.89 4 -9 6 0 3860.40 338.96 11 -9 6 0 3781.35 279.74 1 -3 9 0 3970.66 202.86 4 -9 9 0 490.686 36.068 1 0 -9 0 484.564 26.120 4 -9 9 0 472.907 26.870 2 -9 9 0 481.418 43.486 11 0 -9 0 520.042 27.252 2 -9 0 0 493.983 43.675 11 9 -9 0 479.458 26.099 4 0 9 0 504.581 26.165 4 0 9 0 496.281 27.206 2 -10 2 0 2066.06 167.39 11 8 -10 0 1816.04 103.81 2 2 8 0 1821.94 103.77 2 8 -10 0 1948.92 100.14 4 2 8 0 1986.37 100.13 4 -2 -8 0 1906.71 100.01 4 -8 10 0 1865.34 138.04 1 -8 10 0 1846.50 103.61 2 -2 -8 0 1923.37 103.75 2 -10 5 0 196.485 17.680 11 -10 5 0 188.448 14.482 1 5 5 0 193.441 10.470 4 5 -10 0 205.820 10.674 4 5 -10 0 185.926 11.172 2 -5 10 0 187.297 10.973 2 -5 10 0 190.847 10.521 4 -5 -5 0 184.749 10.720 2 2 -10 0 392.934 21.220 2 -10 8 0 374.506 27.920 1 2 -10 0 380.439 20.311 4 -10 8 0 379.986 33.790 11 -2 10 0 371.486 20.272 4 -8 -2 0 369.835 33.784 11 1 10 0 366.068 20.361 4 -11 1 0 367.111 34.040 11 10 -11 0 379.711 20.377 4 -10 11 0 395.049 28.078 1 -10 11 0 387.123 20.869 2 -1 -10 0 376.020 21.192 2 -1 -10 0 372.594 20.281 4 -11 4 0 166.126 14.120 1 7 -11 0 192.019 10.490 4 4 7 0 190.217 10.374 4 -11 4 0 214.417 17.532 11 7 -11 0 183.149 11.027 2 -4 -7 0 184.927 10.695 2 -7 11 0 183.333 10.746 2 -7 11 0 186.322 10.298 4 -11 7 0 160.403 12.274 1 -11 7 0 155.608 14.920 11 4 -11 0 168.311 9.615 2 4 -11 0 161.542 9.033 4 -4 11 0 159.254 9.331 2 -4 11 0 150.142 8.917 4 1 -11 0 488.928 26.783 2 -11 10 0 469.977 35.370 1 1 -11 0 474.752 25.672 4 -1 11 0 489.903 25.708 4 -1 11 0 475.712 26.628 2 -12 3 0 310.583 24.778 11 -12 3 0 236.647 14.120 5 3 9 0 274.272 14.692 4 9 -12 0 266.557 14.749 4 -3 -9 0 267.288 15.229 2 -9 12 0 265.837 15.104 2 6 -12 0 128.208 7.365 4 -12 6 0 126.477 12.127 11 6 -12 0 129.986 7.907 2 -12 6 0 119.310 9.821 1 -6 12 0 122.832 7.173 4 -6 12 0 122.133 7.550 2 -12 9 0 6.15506 2.40624 1 -12 9 0 2.85841 2.66426 11 3 -12 0 3.58325 1.68539 4 3 -12 0 3.35033 2.16047 2 -3 12 0 3.52555 1.83574 2 -9 -3 0 2.80923 1.16951 5 -3 12 0 5.35959 1.64804 4 0 -12 0 131.933 7.482 4 0 -12 0 126.449 7.961 2 0 12 0 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136.362 7.724 2 -1 -7 -3 128.692 7.189 4 -7 8 -3 130.605 7.052 4 -7 8 -3 107.727 11.772 11 -7 8 -3 132.507 7.430 2 -1 -7 -3 125.998 7.551 3 7 -8 3 124.199 7.224 4 1 7 3 132.952 7.253 4 -8 1 3 132.107 9.826 1 1 7 3 122.814 7.633 2 7 -8 3 129.339 7.706 2 -7 11 -3 56.0148 3.9284 2 -4 -7 -3 54.3967 3.9109 3 -7 11 -3 55.6449 3.6337 4 -4 -7 -3 53.7371 3.8822 2 -11 4 3 54.7076 5.0291 1 4 7 3 55.2271 3.7360 4 7 -11 3 52.2761 3.8345 4 7 -11 3 53.0450 4.3194 2 -7 14 -3 18.4228 2.5329 2 -7 -7 -3 18.7603 2.0031 9 -7 14 -3 18.9599 2.3346 4 -14 7 3 19.0544 1.8101 12 7 -14 3 22.7900 2.6235 4 7 -14 3 22.6860 3.1587 2 -14 7 3 23.5395 3.4639 1 -5 13 -3 46.8320 3.6134 2 -5 13 -3 40.2646 3.2760 4 5 -13 3 42.3539 3.4452 4 5 -13 3 42.9758 3.9604 2 -13 8 3 46.7707 4.6202 1 -2 10 -3 30.4578 2.5708 4 -8 -2 -3 24.5255 4.1037 11 -8 -2 -3 27.1974 2.8188 3 -2 10 -3 30.9639 2.9143 2 2 -10 3 32.5262 3.1421 2 -10 8 3 28.3509 3.5077 1 2 -10 3 24.6617 2.5472 4 -8 1 -3 136.180 7.935 3 7 -8 -3 126.875 7.828 2 1 7 -3 132.487 7.422 4 -8 1 -3 111.161 12.294 11 1 7 -3 126.958 7.707 2 -1 -7 3 139.671 7.832 2 -7 8 3 132.543 7.173 4 -1 -7 3 131.494 7.352 4 -7 8 3 136.180 7.568 2 -7 8 3 138.529 10.253 1 -8 4 -3 131.410 9.366 1 4 -8 -3 124.624 7.421 2 -8 4 -3 103.800 11.469 11 4 4 -3 106.631 6.721 4 -4 8 3 125.145 6.850 4 -4 -4 3 125.645 6.993 2 -4 8 3 126.562 7.238 2 -4 8 3 127.357 9.391 1 -8 7 -3 20.0312 3.5358 11 -8 7 -3 22.0087 1.9990 2 -8 7 -3 21.3528 3.0043 1 1 -8 -3 23.0158 2.7057 2 1 -8 -3 23.5546 2.0016 3 8 -7 3 22.8592 2.1825 4 -1 8 3 22.3768 2.5451 2 -1 8 3 22.4474 2.2526 4 -8 10 -3 19.6144 2.0316 4 -8 10 -3 20.5815 2.3548 2 -2 -8 -3 23.7053 2.3333 3 -2 -8 -3 21.6569 2.1867 4 -2 -8 -3 24.2436 2.6771 2 2 8 3 23.1776 2.3319 4 8 -10 3 23.0866 2.8299 2 -10 2 3 27.7171 3.0906 1 2 8 3 23.7017 2.6478 2 8 -10 3 21.9267 2.4511 4 -8 13 -3 7.97870 1.68719 4 -8 13 -3 12.3804 2.0356 2 -13 5 3 8.88463 1.42737 5 8 -13 3 13.4839 2.6101 2 8 -13 3 8.65208 1.95071 4 5 8 3 11.8517 1.9144 4 -13 5 3 10.5048 2.5860 1 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4 0 -9 -3 5.63740 2.10197 2 -9 9 -3 6.24980 1.46636 2 0 9 3 6.64645 2.00566 2 9 -9 3 5.76732 1.67719 4 0 9 3 6.92741 1.63508 4 -9 12 -3 54.3534 4.0145 2 -3 -9 -3 58.9360 4.2530 2 9 -12 3 51.3460 3.9794 4 3 9 3 62.7524 3.9897 4 -6 -9 -3 15.7823 1.8827 9 -9 15 -3 18.9507 2.5255 2 -15 6 3 17.2216 1.7757 12 9 -15 3 17.8798 3.1586 2 -9 -9 -3 1.69723 1.48794 5 -9 -9 -3 -0.0045 1.4889 9 -18 9 3 2.30698 1.58517 12 9 -18 3 1.72349 1.87241 10 -10 -7 -3 64.0024 4.0227 5 -10 -7 -3 72.2486 4.5220 9 7 -17 3 63.1858 4.7651 10 -17 10 3 48.4274 5.9192 1 -17 10 3 68.4777 4.1714 12 -10 -4 -3 42.6980 3.4075 9 -4 14 -3 44.3500 3.5845 2 -10 -4 -3 40.3508 2.8529 5 -14 10 3 45.8903 4.5924 1 -14 10 3 41.7282 3.0908 12 4 -14 3 43.8003 3.9478 2 4 -14 3 33.2887 3.4947 10 -10 -1 -3 131.350 13.792 11 -1 11 -3 138.476 8.703 2 -1 11 -3 151.845 8.387 4 1 -11 3 155.226 8.924 2 1 -11 3 142.622 8.340 4 -11 10 3 154.836 11.541 1 2 8 -3 114.575 7.334 2 2 8 -3 125.776 7.113 4 -10 2 -3 112.329 11.863 11 -2 -8 3 113.418 6.925 4 -8 10 3 134.376 7.265 2 -2 -8 3 119.889 7.430 2 -8 10 3 141.046 9.851 1 -10 5 -3 74.7205 6.3419 1 -10 5 -3 75.4328 7.9714 11 5 -10 -3 78.1193 5.3502 2 5 5 -3 71.8389 4.5822 4 -5 10 3 84.3138 6.4805 1 -5 -5 3 75.5857 4.6439 2 -5 10 3 73.3864 4.6577 4 -5 10 3 78.5813 5.0617 2 2 -10 -3 63.2121 4.2655 4 -10 8 -3 68.9612 6.9498 11 2 -10 -3 63.2534 4.7348 2 -2 10 3 66.5752 4.6141 2 -2 10 3 60.4751 4.1745 4 -10 11 -3 18.0917 2.0956 2 -1 -10 -3 19.0962 2.5753 2 -1 -10 -3 14.9436 2.1259 4 1 10 3 14.6735 2.4981 2 1 10 3 16.7887 2.1976 4 10 -11 3 16.1032 2.1978 4 -4 -10 -3 19.7904 2.6425 2 -10 14 -3 14.4726 2.3813 2 -14 4 3 20.8693 1.8323 12 -14 4 3 17.0295 1.7759 5 10 -14 3 15.7273 2.4669 4 4 10 3 19.9956 2.5345 4 -17 7 3 63.0821 4.1931 12 -10 -10 -3 6.25259 1.40136 5 -10 -10 -3 5.44463 1.37787 9 10 -20 3 5.69390 1.68374 10 -20 10 3 6.03813 1.51459 12 -11 -8 -3 8.49853 1.60728 5 -11 -8 -3 8.00889 1.62380 9 8 -19 3 9.28378 1.80211 10 -19 11 3 8.98052 1.69282 12 -11 -5 -3 5.94559 1.61947 9 -11 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31.8574 2.9623 4 -13 2 3 23.1817 2.0752 5 11 -13 3 26.0553 2.9283 4 -16 5 3 21.7460 2.0649 5 -16 5 3 20.0937 2.0148 12 11 -19 3 11.5391 2.1056 10 -19 8 3 8.95477 1.70607 12 -11 -11 -3 37.2853 2.3669 5 -22 11 3 33.7196 2.4309 12 11 -22 3 33.8235 2.7870 10 -12 -9 -3 18.0665 1.7074 9 -12 -9 -3 22.0581 1.8040 5 -21 12 3 18.2827 1.7874 12 9 -21 3 20.7605 1.9817 10 -12 -6 -3 38.5354 2.8196 5 -12 -6 -3 37.3433 3.1859 9 6 -18 3 29.2021 3.1158 10 -18 12 3 32.9104 2.6380 12 -12 -3 -3 4.75316 1.54367 9 -3 15 -3 3.24308 2.02007 2 -12 -3 -3 10.0334 1.5606 5 3 -15 3 4.10630 1.55064 10 -15 12 3 6.87540 1.62091 12 -15 12 3 3.89625 2.53395 1 3 -15 3 6.56867 2.46070 2 0 12 -3 21.7150 2.6556 2 0 12 -3 18.5976 2.4169 4 -12 0 -3 12.0760 1.7070 9 -12 0 -3 16.2203 4.0045 11 -12 0 -3 16.5572 1.6239 5 -12 0 -3 15.8868 1.6846 12 0 -12 3 16.8548 2.7851 2 -12 12 3 23.6429 3.6367 1 -12 12 3 18.7439 1.9023 12 -12 3 -3 65.1350 3.9695 5 -12 3 -3 75.8065 7.6618 11 3 9 -3 63.0343 4.4726 4 -3 -9 3 61.2708 4.6328 2 -9 12 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14 -3 11.7198 2.4298 2 -13 -1 -3 4.19541 1.48202 9 -13 -1 -3 4.69900 1.38481 5 -14 13 3 6.75511 1.63422 12 -14 13 3 7.05857 2.78586 1 1 -14 3 7.77071 2.50706 2 -13 2 -3 30.9296 5.0851 11 -13 2 -3 28.3013 2.2236 12 2 11 -3 32.3178 3.0541 4 -13 2 -3 31.1382 2.4015 5 -13 2 -3 26.4467 2.7192 9 -2 -11 3 30.7570 3.2601 2 -11 13 3 35.1442 4.2974 1 -13 5 -3 115.480 6.535 5 -13 5 -3 110.895 11.814 11 8 -13 -3 124.733 7.702 2 8 -13 -3 125.453 7.181 4 -8 13 3 121.383 7.268 2 -13 8 -3 40.2117 3.5441 6 -13 8 -3 43.6772 5.9830 11 5 -13 -3 58.1527 3.8794 4 5 -13 -3 55.5269 4.2354 2 -5 13 3 50.7155 3.5768 4 -5 13 3 56.3187 3.8988 2 2 -13 -3 14.0124 1.7538 10 2 -13 -3 11.4839 2.5929 2 2 -13 -3 10.4015 2.2133 4 -13 11 -3 14.4588 1.7923 13 -13 11 -3 12.1467 1.6279 12 -2 13 3 13.7684 2.1412 4 -11 -2 3 13.1657 1.4871 8 -11 -2 3 15.0929 1.5578 5 -11 -2 3 13.3731 1.7988 9 -1 -13 -3 15.9115 2.7652 2 -13 14 -3 13.7769 1.8098 12 -13 14 -3 9.67857 1.80427 13 -14 1 3 13.3555 1.7557 9 -14 1 3 14.1265 1.6409 5 -17 4 3 66.1316 4.2329 5 -17 4 3 68.5962 4.3499 12 13 -20 3 22.2150 2.3275 10 -20 7 3 22.4419 1.9711 12 -13 23 -3 5.44754 0.89990 12 13 -23 3 5.34177 1.27798 10 -14 -8 -3 1.62219 0.94617 5 -22 14 3 2.46686 1.03951 12 8 -22 3 1.88880 1.15867 10 -14 -5 -3 2.84403 1.31012 5 -14 -5 -3 0.57468 1.37926 9 5 -19 3 1.04799 1.46610 10 -19 14 3 1.64611 1.46034 12 -14 -2 -3 5.23742 1.55225 9 -14 -2 -3 7.13968 1.54034 5 -16 14 3 4.36351 1.66322 12 -14 1 -3 48.0750 3.2478 5 -14 1 -3 45.4864 3.5473 9 -1 -13 3 44.0705 4.0679 2 -13 14 3 47.3521 3.4149 12 -14 4 -3 61.3668 3.6686 5 -14 4 -3 56.5636 7.0092 11 10 -14 -3 51.6089 4.5819 10 10 -14 -3 62.6841 4.4239 4 -14 4 -3 51.0740 3.7774 12 4 10 -3 63.1419 4.2469 4 -10 14 3 66.8548 4.2441 2 7 -14 -3 54.9488 3.6666 4 -14 7 -3 36.6875 2.8511 12 -14 7 -3 34.9272 3.1708 6 7 -14 -3 45.3002 3.9755 2 -14 7 -3 40.5370 5.5634 11 -14 7 -3 44.7759 3.5569 13 7 -14 -3 42.0920 3.4841 10 -7 -7 3 38.6080 3.3748 9 -7 14 3 45.1108 3.2039 4 -7 -7 3 33.1628 2.7526 8 -7 14 3 46.1747 3.4326 2 4 -14 -3 42.4029 3.7813 2 -14 10 -3 33.5307 5.1171 11 4 -14 -3 29.0244 3.1013 10 -14 10 -3 35.5631 2.8742 13 -14 10 -3 39.5800 3.1307 6 -14 10 -3 36.6924 2.7903 12 -10 -4 3 37.9091 2.6222 5 -10 -4 3 35.8199 3.2791 9 -10 -4 3 34.2923 2.7353 8 -4 14 3 38.7122 3.3430 2 1 -14 -3 6.82331 1.73034 10 -14 13 -3 8.77089 1.76752 13 1 -14 -3 4.95247 2.51163 2 -14 13 -3 7.59535 1.61392 12 -13 -1 3 10.2557 1.4851 5 -13 -1 3 8.89221 1.60754 9 -1 14 3 10.2231 2.4384 2 -14 16 -3 57.8845 4.0064 12 -16 2 3 65.0966 3.8458 5 -16 2 3 55.4222 4.2430 9 -14 19 -3 5.68568 1.50673 12 14 -19 3 3.40605 1.89861 10 -8 -14 -3 6.61416 1.07482 5 -14 22 -3 6.44054 1.08330 12 14 -22 3 7.82119 1.33986 10 -15 -6 -3 -0.0553 1.0540 5 -21 15 3 1.85593 1.17329 12 6 -21 3 1.58301 1.21459 10 -15 -3 -3 6.54937 1.44591 5 -15 -3 -3 8.12959 1.58658 9 -18 15 3 7.95220 1.64104 12 -15 0 -3 4.20931 1.48022 5 -15 0 -3 2.96430 1.44836 9 -15 15 3 2.88757 1.65687 12 -15 3 -3 11.8657 4.0568 11 -15 3 -3 10.5295 1.5758 5 12 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2.88656 1.37664 10 -16 -4 -3 8.93100 1.34740 9 -16 -4 -3 8.88875 1.28650 5 -20 16 3 7.20164 1.38264 12 -16 -1 -3 82.3688 5.3522 9 -16 -1 -3 82.9469 4.8806 5 -17 16 3 83.3249 5.0581 12 -16 2 -3 2.45798 1.49670 5 14 -16 -3 2.48809 1.74238 10 -16 2 -3 1.27054 1.39053 9 -14 16 3 2.32107 1.68713 12 -16 5 -3 5.30450 1.60848 5 11 -16 -3 6.72865 1.91513 10 -16 5 -3 6.48915 1.50246 12 -16 8 -3 3.45868 1.40198 12 8 -16 -3 2.06042 2.47320 2 -16 8 -3 4.11988 3.51250 11 8 -16 -3 6.50520 1.79538 10 -16 8 -3 4.91063 1.68506 6 -8 -8 3 4.58001 1.37222 8 -8 -8 3 5.42501 1.61752 9 5 -16 -3 12.4262 1.9014 10 -16 11 -3 8.74014 1.86632 13 -16 11 -3 11.1545 1.6639 12 -11 -5 3 12.1370 1.5954 8 -11 -5 3 7.21893 1.72815 9 -11 -5 3 11.8546 1.6149 5 2 -16 -3 15.5500 2.0497 10 -16 14 -3 18.0414 1.9749 12 -16 14 -3 16.7463 2.1276 13 -14 -2 3 17.7595 1.8121 5 -14 -2 3 18.3066 2.0022 9 -16 17 -3 7.22235 1.61922 12 -17 1 3 4.36999 1.45203 9 -17 1 3 4.72129 1.44219 5 -16 20 -3 8.88527 1.37022 12 16 -20 3 10.2285 1.6502 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2.1795 9 -11 -8 3 21.6106 1.9672 5 -11 -8 3 20.8418 1.9169 8 -19 14 -3 3.82511 1.42762 12 5 -19 -3 3.53031 1.57187 10 -14 -5 3 3.56439 1.42678 9 -14 -5 3 1.12972 1.25961 5 -19 17 -3 0.35754 1.19766 12 -17 -2 3 1.47845 1.15102 5 -17 -2 3 1.89832 1.26473 9 -19 20 -3 26.0444 1.8934 12 -19 20 3 1.40932 0.93119 12 16 -20 -3 4.27617 1.53684 10 -16 20 3 4.05120 1.29181 12 13 -20 -3 3.17124 1.67314 10 -13 20 3 3.84715 1.53501 12 -7 -13 3 1.60376 1.18987 5 10 -20 -3 74.5720 5.1686 10 -20 10 -3 69.1890 4.4021 12 -10 -10 3 71.1884 4.6596 9 -10 -10 3 74.8903 4.2491 5 -20 13 -3 0.67874 1.31580 12 7 -20 -3 0.67118 1.54079 10 -13 -7 3 0.93048 1.29551 9 -13 -7 3 -1.0904 1.1456 5 -20 16 -3 11.0612 1.3943 12 4 -20 -3 8.93501 1.49976 10 -16 -4 3 8.83583 1.25605 5 -16 -4 3 9.64712 1.42835 9 -20 19 -3 1.15726 0.91417 12 -19 -1 3 0.34390 0.95741 9 -18 21 3 0.62594 0.93186 12 15 -21 -3 12.4015 1.7275 10 -15 21 3 10.1504 1.4033 12 -6 -15 3 10.3824 1.2260 5 12 -21 -3 15.6244 2.0037 10 -21 9 -3 12.5037 1.5035 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247.908 11.779 4 -1 3 -4 128.940 7.071 2 -2 -1 -4 134.745 7.094 2 3 -2 -4 122.994 6.703 4 -1 3 -4 123.695 6.775 4 1 -3 4 120.757 7.139 2 -3 2 4 119.108 6.614 4 -3 2 4 124.960 6.962 2 1 -3 4 119.181 6.811 4 2 1 4 125.978 6.769 4 2 1 4 121.847 7.104 2 0 -2 -4 572.273 32.154 2 -2 2 -4 635.529 30.986 4 -2 2 -4 578.276 32.100 2 2 0 -4 604.702 30.953 4 -2 0 4 598.971 32.094 2 -2 0 4 593.981 30.918 4 0 2 4 598.272 30.998 4 0 2 4 566.664 32.150 2 2 -2 4 600.739 31.002 4 2 -2 4 556.275 32.148 2 -2 5 -4 323.828 17.905 2 -3 -2 -4 350.929 18.402 3 -3 -2 -4 333.406 17.860 2 5 -3 -4 303.054 17.101 4 -3 -2 -4 357.714 28.738 11 -2 5 -4 326.306 17.255 4 -5 3 4 324.524 17.671 2 3 2 4 316.673 17.189 4 2 -5 4 309.558 17.983 2 3 2 4 297.465 17.866 2 2 -5 4 321.675 17.265 4 -5 3 4 329.055 23.791 1 -3 1 -4 19.5661 1.7474 2 1 2 -4 14.9896 1.4838 4 -3 1 -4 19.3841 1.4840 4 2 -3 -4 14.5128 1.9063 2 1 2 -4 16.3816 1.6639 2 -3 1 -4 19.7759 2.8468 11 3 -1 4 19.8969 1.9029 2 -2 3 4 16.5404 1.5491 4 -1 -2 4 17.5903 1.5801 4 -1 -2 4 16.9278 1.8183 2 -2 3 4 18.9939 1.8452 2 3 -1 4 18.3576 1.5891 4 -1 -3 -4 432.323 37.354 11 -3 4 -4 435.864 23.274 2 -3 4 -4 435.860 22.437 4 4 -1 -4 429.872 22.314 4 -1 -3 -4 414.498 23.308 2 3 -4 4 410.578 23.339 2 1 3 4 418.362 23.307 2 1 3 4 434.591 22.450 4 3 -4 4 414.994 22.465 4 -4 -3 -4 286.409 15.668 3 -4 -3 -4 275.892 14.466 4 -3 7 -4 281.633 14.705 4 7 -4 -4 235.555 14.453 4 -3 7 -4 282.939 15.281 2 -4 -3 -4 261.503 24.341 11 -4 -3 -4 282.044 15.157 2 4 3 4 267.950 15.222 2 4 3 4 270.777 14.613 4 3 -7 4 282.220 14.739 4 -7 4 4 283.035 20.264 1 3 -7 4 278.473 15.404 2 -4 0 -4 1968.60 103.98 2 -4 0 -4 2025.92 167.87 11 0 4 -4 1823.57 100.43 4 0 4 -4 1904.86 104.07 2 4 -4 -4 1740.59 104.03 2 -4 0 -4 2059.32 106.99 3 -4 4 4 1825.17 100.34 4 0 -4 4 1880.66 104.10 2 -4 4 4 1986.44 104.03 2 -4 4 4 1938.66 138.53 1 0 -4 4 1922.61 100.43 4 4 0 4 1964.77 100.37 4 -4 3 -4 19.1042 1.6902 4 -4 3 -4 20.6378 3.1848 11 3 1 -4 17.7340 1.6342 4 -4 3 -4 18.3446 1.7671 3 1 -4 -4 24.5593 2.3095 2 -4 3 -4 22.0173 1.8614 2 -1 4 4 23.1285 1.8589 4 4 -3 4 17.6204 1.7224 4 -3 -1 4 16.0391 1.2526 4 -3 -1 4 25.0761 1.8718 2 4 -3 4 19.9218 2.0151 2 -1 4 4 21.7641 2.1268 2 -4 6 -4 26.3039 3.4800 11 -2 -4 -4 28.3561 2.4258 3 -2 -4 -4 22.1895 2.4033 2 -4 6 -4 20.3607 1.9926 4 6 -2 -4 17.9275 1.6481 4 -2 -4 -4 25.6606 2.9378 11 -4 6 -4 21.5475 2.2064 2 4 -6 4 25.4720 2.5738 2 2 4 4 24.6182 2.3574 2 -6 2 4 26.5794 3.1028 1 4 -6 4 20.3549 2.0684 4 2 4 4 24.3407 2.0657 4 -5 -4 -4 161.415 14.698 11 -5 -4 -4 154.701 9.143 2 -5 -4 -4 171.676 9.606 3 -4 9 -4 164.389 8.989 4 -4 9 -4 161.730 9.374 2 4 -9 4 155.014 9.554 2 4 -9 4 156.593 9.034 4 5 4 4 161.940 8.890 4 -9 5 4 161.894 12.375 1 6 -5 -4 4.27516 1.66528 2 -5 -1 -4 3.86904 2.25357 11 -5 -1 -4 5.16216 1.56476 3 -1 6 -4 2.60654 1.62427 2 -5 -1 -4 2.25500 1.30088 2 -1 6 -4 2.56249 1.46113 4 -6 5 4 5.14747 2.16710 1 1 -6 4 4.55515 1.86953 2 5 1 4 5.60406 1.31101 4 -6 5 4 4.70508 1.25488 2 1 -6 4 4.54216 1.44047 4 5 1 4 6.57402 1.60571 2 -5 2 -4 1980.55 162.52 11 2 3 -4 1750.02 100.68 2 -5 2 -4 1881.62 100.61 2 2 3 -4 1825.72 97.17 4 3 -5 -4 1843.68 100.78 2 -5 2 -4 1860.64 103.52 3 -2 -3 4 1895.57 97.13 4 -3 5 4 1931.65 100.76 2 5 -2 4 1619.87 100.66 2 -3 5 4 1884.54 97.19 4 5 -2 4 1901.83 97.13 4 -2 -3 4 1889.17 100.70 2 -3 5 4 1890.52 134.04 1 0 -5 -4 66.0139 4.6006 2 -5 5 -4 66.7562 3.9761 3 -5 5 -4 75.2875 6.8796 11 5 0 -4 63.5785 3.7079 4 -5 5 -4 70.3665 3.9151 4 -5 5 -4 65.9189 4.1785 2 5 -5 4 60.6954 4.4174 2 0 5 4 70.7257 4.4574 2 0 5 4 68.9991 4.1004 4 5 -5 4 67.1820 4.0673 4 -5 0 4 61.1386 5.5861 1 -5 8 -4 204.219 19.670 11 -5 8 -4 228.216 12.412 2 -3 -5 -4 227.215 12.439 2 -3 -5 -4 217.222 11.799 4 -3 -5 -4 222.521 12.706 3 -5 8 -4 208.834 11.894 4 -8 3 4 229.177 16.456 1 3 5 4 225.917 12.473 2 3 5 4 218.518 11.919 4 5 -8 4 213.792 12.585 2 5 -8 4 222.098 12.005 4 -6 -5 -4 37.6481 3.1621 3 -5 11 -4 36.0123 2.8845 4 -5 11 -4 37.7330 3.1638 2 5 -11 4 41.3588 3.6449 2 5 -11 4 32.5673 2.9886 4 -11 6 4 36.8177 4.0411 1 -6 -2 -4 422.245 39.263 11 -2 8 -4 452.718 23.599 4 -2 8 -4 450.174 24.486 2 -6 -2 -4 435.730 24.157 2 -6 -2 -4 467.917 25.168 3 -8 6 4 438.294 32.516 1 2 -8 4 459.267 24.596 2 6 2 4 408.470 23.423 4 2 -8 4 460.451 23.622 4 -6 1 -4 41.3986 3.0542 3 5 -6 -4 33.8079 3.2865 2 -6 1 -4 42.6111 4.8401 11 1 5 -4 36.7408 2.8378 4 1 5 -4 40.1690 3.0420 2 -5 6 4 39.7736 3.0058 2 -1 -5 4 43.4420 3.2592 2 -5 6 4 42.4002 3.9357 1 -1 -5 4 44.8563 2.8291 4 -5 6 4 38.0403 2.6013 4 6 -1 4 36.8780 2.6079 4 -6 4 -4 5.10929 2.56027 11 4 2 -4 6.52099 1.22479 4 -6 4 -4 7.81275 0.97983 4 -6 4 -4 9.05084 1.41700 2 4 2 -4 6.77770 1.36756 2 2 -6 -4 9.76270 2.14232 2 -6 4 -4 9.42847 1.41669 3 6 -4 4 7.63809 1.64142 2 -4 -2 4 8.35938 2.30621 1 -2 6 4 8.53687 1.80990 1 -4 -2 4 10.3482 1.4466 2 -2 6 4 9.50188 1.91672 2 6 -4 4 7.78254 1.36360 4 -2 6 4 7.97887 1.52937 4 -6 7 -4 20.1799 3.2909 11 -6 7 -4 20.3570 1.8613 4 -1 -6 -4 21.1547 2.5412 2 -1 -6 -4 19.3546 2.1354 3 -6 7 -4 21.4067 2.1248 2 1 6 4 25.1527 2.5171 2 -7 1 4 22.4240 2.8755 1 6 -7 4 18.4878 2.5399 2 1 6 4 21.1103 2.1042 4 6 -7 4 20.8221 2.1808 4 -4 -6 -4 286.884 16.453 2 -6 10 -4 278.241 15.839 4 -4 -6 -4 294.447 16.931 3 -6 10 -4 320.048 16.552 2 4 6 4 297.685 15.905 4 6 -10 4 278.068 15.963 4 6 -10 4 305.754 16.745 2 -10 4 4 295.464 21.894 1 -6 13 -4 2.43013 1.59929 4 -6 13 -4 3.97686 1.79059 2 6 -13 4 3.78590 1.80023 4 6 -13 4 2.08220 2.24145 2 -13 7 4 3.26194 2.30330 1 -7 -3 -4 151.440 13.297 11 -7 -3 -4 143.292 8.614 3 -3 10 -4 137.810 8.422 2 -3 10 -4 145.759 8.059 4 3 -10 4 135.747 8.083 4 -10 7 4 134.964 11.072 1 3 -10 4 141.901 8.629 2 0 7 -4 121.256 6.790 4 0 7 -4 114.137 7.045 2 0 -7 4 115.172 6.718 4 0 -7 4 121.556 7.193 2 -7 7 4 119.276 9.325 1 3 4 -4 115.064 6.815 2 4 -7 -4 122.606 7.160 2 -7 3 -4 125.580 11.145 11 -7 3 -4 116.996 6.981 3 3 4 -4 112.653 6.533 4 -4 7 4 116.822 9.061 1 -3 -4 4 116.809 6.833 2 -4 7 4 119.714 6.578 4 -4 7 4 116.837 6.951 2 -3 -4 4 109.046 9.071 1 -3 -4 4 116.436 6.404 4 7 -3 4 118.052 6.454 4 -7 6 -4 36.6172 2.4964 4 -7 6 -4 41.1858 2.8612 2 -7 6 -4 34.0739 4.7825 11 1 -7 -4 41.1313 3.5037 2 -6 -1 4 46.0552 4.0463 1 7 -6 4 38.7889 3.2321 2 7 -6 4 38.6324 2.8529 4 -1 7 4 44.1535 3.0087 4 -1 7 4 40.4467 3.3032 2 -2 -7 -4 343.376 18.388 4 -2 -7 -4 352.867 19.240 2 -7 9 -4 353.305 19.106 2 -2 -7 -4 334.216 19.583 3 -7 9 -4 343.773 30.626 11 -7 9 -4 351.852 18.380 4 2 7 4 333.682 19.207 2 7 -9 4 343.421 18.521 4 -9 2 4 344.498 25.379 1 2 7 4 362.573 18.512 4 7 -9 4 319.223 19.271 2 -7 12 -4 45.2556 3.4558 2 -5 -7 -4 41.7728 3.2843 2 -7 12 -4 42.1549 3.1567 4 -5 -7 -4 41.7857 3.4269 3 7 -12 4 40.3340 3.2965 4 7 -12 4 40.8578 3.8904 2 -12 5 4 42.4585 4.3769 1 5 7 4 41.8559 3.2894 4 -7 15 -4 5.71630 2.02227 2 -8 -7 -4 5.48405 1.51189 9 -15 8 4 6.09868 1.44193 12 -15 8 4 7.59082 2.65064 1 7 -15 4 6.33576 2.59069 2 -4 12 -4 21.5004 2.5023 4 -4 12 -4 31.5471 2.9510 2 -8 -4 -4 28.8773 3.0111 3 4 -12 4 24.3039 2.6461 4 -12 8 4 26.3693 3.7041 1 4 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9 -7 541.766 28.008 2 -5 -4 -7 506.971 28.770 3 -4 9 -7 512.104 26.960 4 5 4 7 511.609 26.926 4 -9 5 7 501.171 37.205 1 4 -9 7 532.848 28.105 2 4 -9 7 506.982 27.003 4 -5 -1 -7 70.5246 7.5025 11 -5 -1 -7 78.9044 4.6691 2 6 -5 -7 65.3165 4.3641 4 -1 6 -7 76.2041 4.5275 4 6 -5 -7 67.8412 4.7463 2 -1 6 -7 78.9058 4.7784 2 -5 -1 -7 83.0146 4.9770 3 5 1 7 65.3976 4.8065 2 -6 5 7 64.0897 4.0173 4 -6 5 7 81.6169 6.2803 1 1 -6 7 78.2151 4.5063 4 5 1 7 68.6841 4.4156 4 1 -6 7 73.5698 4.9422 2 -6 5 7 73.7819 4.4985 2 2 3 -7 63.7828 4.0004 4 -5 2 -7 69.2555 4.3062 2 2 3 -7 58.6053 4.1942 2 -5 2 -7 66.0350 3.8808 4 -5 2 -7 68.7520 7.1203 11 3 -5 -7 62.6439 4.5799 2 -3 5 7 65.5118 4.0138 4 -2 -3 7 72.6773 5.9595 1 -3 5 7 68.1416 4.3986 2 -3 5 7 66.5034 5.5244 1 5 -2 7 61.2402 4.5269 2 5 -2 7 67.8084 4.0688 4 -2 -3 7 65.4306 4.0119 4 -2 -3 7 64.3423 4.3922 2 -5 5 -7 599.933 52.278 11 5 0 -7 558.631 31.136 4 -5 5 -7 600.676 32.359 2 -5 5 -7 576.545 31.183 4 0 -5 -7 595.555 32.510 2 0 5 7 615.173 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9.255 2 -5 -1 -10 35.7352 3.1341 2 -5 -1 -10 30.1074 4.8082 11 6 -5 -10 31.8968 2.7948 4 -1 6 -10 30.9173 2.7369 4 -1 6 -10 31.5467 3.0142 2 -6 5 10 35.1673 2.8029 2 5 1 10 33.9672 2.8941 4 -6 5 10 32.1526 4.0605 1 1 -6 10 29.4031 2.7476 4 1 -6 10 33.2299 3.2508 2 5 1 10 34.9119 3.2447 2 -5 2 -10 44.7006 3.0460 4 3 -5 -10 44.7182 3.8509 2 2 3 -10 38.2826 3.0716 4 -5 2 -10 45.0188 5.6037 11 -5 2 -10 40.2885 3.5298 2 2 3 -10 38.9871 3.4220 2 5 -2 10 44.7742 3.7906 2 -2 -3 10 46.0136 3.6510 2 -2 -3 10 44.0395 4.8848 1 -3 5 10 43.7319 3.1828 4 -2 -3 10 41.8817 3.0436 4 -3 5 10 43.0123 3.7107 2 5 -2 10 49.5408 3.3272 4 -3 5 10 40.4498 4.3441 1 0 -5 -10 -1.9712 2.2915 2 -5 5 -10 3.21121 1.53355 4 5 0 -10 3.27269 1.55348 4 -5 5 -10 2.29955 1.89030 2 0 5 10 1.66316 2.26152 2 5 -5 10 3.76286 2.26675 2 0 5 10 1.70628 1.75729 4 -5 0 10 3.61510 1.63525 2 -5 0 10 1.72195 2.77955 1 5 -5 10 0.41773 1.77516 4 -5 8 -10 41.2801 3.5127 2 -3 -5 -10 39.8485 3.7277 2 -5 8 -10 36.7659 3.0688 4 -8 3 10 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39.2331 3.1560 2 -6 4 -10 36.6052 5.2385 11 -2 6 10 37.5899 2.9992 4 -4 -2 10 35.9330 4.4280 1 -2 6 10 29.3078 3.5419 1 6 -4 10 38.4102 3.0441 4 -2 6 10 38.7842 3.5347 2 6 -4 10 37.7199 3.4267 2 -4 -2 10 34.4072 3.0769 2 -1 -6 -10 303.117 17.064 2 -6 7 -10 308.705 16.837 2 -6 7 -10 289.234 16.142 4 -6 7 -10 296.025 27.201 11 1 6 10 298.636 16.303 4 1 6 10 294.766 17.031 2 6 -7 10 290.320 17.005 2 -7 1 10 309.068 22.568 1 6 -7 10 313.420 16.312 4 -6 10 -10 37.2299 3.3815 2 -4 -6 -10 33.2360 3.5157 3 -6 10 -10 36.2043 2.9721 4 -4 -6 -10 39.6184 3.7334 2 6 -10 10 38.2346 3.7561 2 -10 4 10 35.6439 4.3655 1 4 6 10 36.1607 3.1580 4 6 -10 10 35.3817 3.1830 4 -6 13 -10 32.9420 3.3064 2 -7 -6 -10 31.5634 2.7395 9 -7 -6 -10 27.1988 3.3102 3 -13 7 10 29.7915 2.3821 12 6 -13 10 25.0677 3.4143 2 -13 7 10 23.2995 4.1242 1 -7 -3 -10 71.4934 5.2296 3 -7 -3 -10 89.1009 7.9828 11 -3 10 -10 67.6254 5.0335 2 -3 10 -10 64.9642 4.6828 4 -10 7 10 69.6286 6.7225 1 3 -10 10 65.8597 4.7040 4 7 3 10 79.2798 4.8046 4 3 -10 10 73.7185 5.2945 2 0 7 -10 51.2584 3.6079 4 -7 0 -10 44.4476 6.1735 11 0 7 -10 51.5094 3.8488 2 -7 0 -10 47.5647 3.6713 2 -7 0 -10 48.0905 4.0387 3 0 -7 10 52.1177 3.5799 4 0 -7 10 64.0907 4.1668 2 7 0 10 48.2710 3.5799 4 -7 7 10 48.5444 3.6251 2 -7 7 10 53.8039 5.0545 1 -7 3 -10 24.2801 4.9149 11 3 4 -10 21.1565 2.4243 4 -7 3 -10 32.9235 2.9002 3 4 -7 -10 34.3007 3.4360 2 -7 3 -10 31.7089 2.9082 2 3 4 -10 26.5589 2.7929 2 -4 7 10 36.3750 3.1546 2 -3 -4 10 27.9799 2.4101 4 -3 -4 10 36.7684 4.3483 1 -4 7 10 28.6655 3.5188 1 -4 7 10 32.2727 2.5760 4 -3 -4 10 35.9853 3.0839 2 7 -3 10 37.2946 2.8409 4 -7 6 -10 99.1987 11.1421 11 -7 6 -10 114.340 6.813 2 -7 6 -10 106.443 6.385 4 1 -7 -10 120.321 7.264 2 7 -6 10 120.342 6.648 4 -6 -1 10 120.177 9.323 1 -1 7 10 105.637 6.605 4 7 -6 10 110.929 7.065 2 -1 7 10 114.148 7.145 2 -7 9 -10 34.3195 2.9008 4 -2 -7 -10 33.9688 3.3317 3 -7 9 -10 30.9986 5.1718 11 -2 -7 -10 35.3063 3.5975 2 -7 9 -10 36.9173 3.2983 2 2 7 10 34.8609 3.0309 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1.90283 2 -6 8 10 7.77246 2.06485 2 -6 8 10 6.73547 1.46886 4 -6 8 10 4.29035 2.47024 1 -2 -6 10 6.47484 1.55787 4 -2 -6 10 8.00642 2.19720 2 -2 -6 10 10.1542 3.2973 1 8 -2 10 7.61214 1.72957 4 -8 5 -10 15.1702 2.1423 3 -8 5 -10 25.8436 2.4693 2 5 3 -10 15.5490 1.9842 4 3 -8 -10 22.3021 3.1487 2 -8 5 -10 25.5394 4.5808 11 8 -5 10 25.4363 2.5406 4 -3 8 10 17.5156 2.6683 2 -3 8 10 19.4806 2.8123 1 -5 -3 10 21.4702 2.3102 2 -5 -3 10 30.8713 3.9895 1 -3 8 10 16.2681 2.1693 4 -8 8 -10 65.7597 4.7164 2 -8 8 -10 61.3740 7.7379 11 0 -8 -10 77.8265 5.2789 2 0 8 10 71.5839 5.0747 2 0 8 10 70.9363 4.6184 4 8 -8 10 66.8587 5.0679 2 8 -8 10 70.1900 4.6438 4 -8 0 10 72.1726 6.4839 1 -3 -8 -10 24.6721 3.2304 2 -8 11 -10 28.9372 2.7116 4 -8 11 -10 32.8863 3.1052 2 -3 -8 -10 22.9836 2.9774 3 8 -11 10 30.7681 3.0224 4 -11 3 10 28.7508 4.1218 1 3 8 10 33.0588 3.5215 2 3 8 10 26.4969 2.8908 4 8 -11 10 32.1984 3.5442 2 -8 14 -10 17.8695 2.6766 2 -6 -8 -10 15.8995 2.7861 3 -14 6 10 15.5779 1.6588 12 8 -14 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1.87856 3.18595 11 -11 2 -10 4.84669 1.40663 6 2 9 -10 5.93283 1.81412 4 -9 11 10 7.79812 2.67225 1 -2 -9 10 5.34052 2.19072 2 -2 -9 10 9.29134 3.50956 1 -11 5 -10 5.70402 3.37048 11 -11 5 -10 8.73131 2.00546 3 6 -11 -10 6.38555 2.68729 2 -11 5 -10 5.80468 1.38707 6 -6 11 10 8.43704 1.73678 4 -6 11 10 9.13234 2.53463 1 -6 11 10 7.95527 2.14000 2 -11 8 -10 11.2841 1.6288 6 3 -11 -10 10.5461 2.7806 2 -11 8 -10 12.1410 3.7239 11 -3 11 10 10.7034 2.5172 2 -3 11 10 8.65287 1.94467 4 0 -11 -10 29.2300 3.5916 2 -11 11 -10 29.3578 2.8167 6 0 -11 -10 31.0310 3.0591 10 -11 0 10 32.8854 2.4897 8 0 11 10 26.9938 2.9943 4 0 11 10 23.4510 3.3449 2 11 -11 10 33.3690 3.3760 4 -11 0 10 29.5433 2.3893 9 -3 -11 -10 12.4336 2.0566 10 -3 -11 -10 13.3861 2.7112 2 -11 14 -10 12.1901 2.6629 2 -14 3 10 10.5466 1.5242 12 -17 6 10 107.765 6.156 12 -9 -11 -10 4.59176 1.28816 6 -9 -11 -10 1.60104 1.13584 5 -20 9 10 4.31018 1.14657 12 11 -20 10 4.69866 1.56154 10 -12 -8 -10 5.34385 1.16074 5 -20 12 10 8.54973 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43.272 1 -2 3 -11 21.9775 2.7601 2 -1 -2 -11 21.2467 2.4512 4 -2 3 -11 24.5128 2.3130 4 3 -1 -11 19.8223 2.3749 4 3 -1 -11 23.7458 2.8252 2 -1 -2 -11 26.3764 2.9658 2 1 2 11 27.5577 3.2950 1 1 2 11 19.4979 2.5333 4 -3 1 11 22.4338 2.7967 2 1 2 11 23.1535 2.9808 2 2 -3 11 17.3986 2.2857 4 2 -3 11 22.1147 2.9089 2 -3 1 11 20.9061 2.2310 4 -3 1 11 27.0500 3.8495 1 -3 -1 -11 499.469 27.024 2 4 -3 -11 497.084 27.055 2 -1 4 -11 489.935 26.992 2 -3 -1 -11 481.831 25.972 4 4 -3 -11 494.951 26.019 4 -1 4 -11 487.572 26.012 4 -4 3 11 491.599 35.961 1 1 -4 11 458.487 25.989 4 -4 3 11 498.387 26.980 2 -4 3 11 474.140 25.878 4 1 -4 11 493.625 27.099 2 3 1 11 483.922 27.074 2 3 1 11 516.186 26.060 4 2 1 -11 772.066 40.850 4 1 -3 -11 767.742 42.447 2 -3 2 -11 760.804 42.387 2 -3 2 -11 755.380 40.837 4 2 1 -11 794.407 42.405 2 1 -3 -11 759.528 40.885 4 -2 -1 11 789.650 56.437 1 3 -2 11 778.952 42.473 2 -1 3 11 815.195 42.496 2 -1 3 11 750.409 56.280 1 -2 -1 11 802.277 42.415 2 -1 3 11 801.005 40.899 4 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19.7524 2.3902 4 -5 5 11 22.1724 2.5655 2 0 -5 11 16.0688 2.2255 4 2 -5 -11 230.513 13.241 2 -5 3 -11 221.104 12.438 4 -5 3 -11 240.436 13.064 2 3 2 -11 237.190 13.065 2 3 2 -11 222.252 12.495 4 -2 5 11 245.909 13.230 2 -3 -2 11 216.332 12.366 4 5 -3 11 218.562 13.172 2 -3 -2 11 247.536 17.502 1 -2 5 11 229.146 17.169 1 -3 -2 11 241.988 13.078 2 5 -3 11 209.704 12.536 4 -2 5 11 231.382 12.567 4 -1 -5 -11 51.4774 4.3547 2 6 -1 -11 56.6233 3.6891 4 -5 6 -11 52.1428 3.6306 4 -5 6 -11 52.7649 4.1139 2 5 -6 11 56.4312 4.3825 2 -6 1 11 50.4586 3.5784 2 1 5 11 54.3621 4.4075 2 -6 1 11 54.0871 5.4728 1 5 -6 11 51.0267 3.8425 4 1 5 11 53.2394 3.9000 4 -4 -5 -11 39.6386 3.8124 3 -4 -5 -11 48.9065 3.9334 2 -5 9 -11 43.3325 3.3213 4 -5 9 -11 44.8539 3.7201 2 4 5 11 42.7783 3.4990 4 -9 4 11 46.2211 4.9368 1 5 -9 11 46.2129 4.0066 2 4 5 11 44.4274 3.9910 2 5 -9 11 39.7223 3.4558 4 -4 10 -11 203.863 11.134 2 -6 -4 -11 197.885 11.110 2 -4 10 -11 177.873 10.626 4 -6 -4 -11 176.997 11.486 3 4 -10 11 197.220 11.307 2 4 -10 11 182.509 10.647 4 6 4 11 186.916 10.686 4 -10 6 11 192.145 14.870 1 -1 7 -11 129.039 7.731 2 -6 -1 -11 119.110 8.002 3 -6 -1 -11 133.794 7.700 2 -1 7 -11 126.600 7.414 4 -6 -1 -11 133.791 12.524 11 -7 6 11 120.861 10.233 1 1 -7 11 121.254 7.327 4 6 1 11 131.103 7.406 4 1 -7 11 136.221 7.895 2 -7 6 11 123.113 7.491 2 2 4 -11 17.6594 2.3823 2 -6 2 -11 20.0746 1.9408 4 -6 2 -11 18.5573 2.5021 2 2 4 -11 14.6585 2.0101 4 4 -6 -11 19.4709 2.9135 2 -4 6 11 12.7136 2.8844 1 -2 -4 11 18.5441 3.6364 1 -4 6 11 21.7713 2.6388 2 -4 6 11 14.7343 2.0118 4 -2 -4 11 22.4096 2.6279 2 6 -2 11 15.8172 2.1600 4 6 -2 11 17.5919 2.7370 2 -2 -4 11 17.2594 1.9625 4 -6 5 -11 21.8857 2.2249 4 5 1 -11 18.3380 2.1496 4 -6 5 -11 17.1250 4.1077 11 -6 5 -11 19.7656 2.5739 2 1 -6 -11 15.8075 2.9511 2 6 -5 11 21.6924 2.9427 2 -5 -1 11 21.5133 2.3215 2 -1 6 11 22.1339 2.4626 4 6 -5 11 18.7206 2.5106 4 -5 -1 11 25.6210 3.9907 1 -1 6 11 19.5357 2.9077 2 -2 -6 -11 22.4966 3.1782 2 -6 8 -11 29.4378 2.9900 2 -6 8 -11 29.9663 2.6017 4 -6 8 -11 19.5954 4.3744 11 -8 2 11 28.8559 4.0643 1 2 6 11 27.4185 3.2763 2 6 -8 11 29.2999 2.8251 4 6 -8 11 23.6994 3.2206 2 2 6 11 24.2619 2.7396 4 -5 -6 -11 4.30404 2.34844 2 -6 11 -11 5.70911 1.76039 4 -6 11 -11 6.02945 2.20800 2 -5 -6 -11 5.97768 2.11822 3 -11 5 11 4.66630 2.68221 1 6 -11 11 7.69645 2.53169 2 6 -11 11 8.54229 2.04866 4 5 6 11 4.81788 2.00941 4 -5 12 -11 19.5538 2.7799 2 -7 -5 -11 21.9590 2.9972 3 -5 12 -11 20.9185 2.4941 4 -7 -5 -11 22.3228 1.9951 6 5 -12 11 22.0390 2.7379 4 5 -12 11 22.8296 3.1248 2 -12 7 11 27.2323 4.1172 1 -7 -2 -11 46.4641 4.0025 3 -2 9 -11 50.3028 3.9170 2 -2 9 -11 49.0127 3.5477 4 -7 -2 -11 44.1705 3.7289 2 2 -9 11 44.5234 3.5120 4 7 2 11 55.3040 3.7271 4 -9 7 11 41.9951 4.9758 1 2 -9 11 46.9009 4.0430 2 1 6 -11 2.17291 1.87418 2 -7 1 -11 4.60311 3.35226 11 6 -7 -11 1.59450 2.24882 2 -7 1 -11 4.21504 1.94743 2 -7 1 -11 4.00317 1.99227 3 1 6 -11 2.42971 1.54210 4 -1 -6 11 4.11632 2.26205 2 7 -1 11 3.16074 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1.2016 9 -1 -9 -28 2.47594 1.42479 10 -10 1 28 0.18900 0.98419 9 -10 1 28 2.07728 1.34946 7 -4 -9 -28 -0.8048 1.1943 10 -10 10 28 -1.0190 1.0603 7 0 -10 28 0.99026 0.93863 9 -3 -7 28 2.30306 1.09915 9 -7 10 28 0.03228 1.14111 7 -6 -4 28 0.56221 1.16487 9 1 -10 -28 2.92904 1.37132 10 -9 -1 28 1.40500 1.30068 7 -9 -1 28 -0.6881 1.0596 9 -2 -10 -28 1.45705 1.22941 10 -12 11 28 0.71892 0.89199 7 -2 -9 28 -0.1110 0.8970 9 -9 11 28 0.37654 1.06147 7 -5 -6 28 0.66914 1.03268 9 -6 11 28 -1.0797 1.0242 7 3 -11 -28 0.43866 1.26041 10 -8 -3 28 -0.5942 1.0398 9 0 -11 -28 0.44057 1.21795 10 -11 12 28 -0.0368 0.9054 7 -4 -8 28 0.45718 0.93094 9 -8 12 28 0.08477 0.98850 7 -7 -5 28 -1.8216 0.9736 9 2 -12 -28 -0.0476 1.1445 10 -10 -2 28 -0.2321 0.8428 9 -6 -7 28 -0.1133 0.8479 9 -9 -4 28 0.21877 0.82193 9 -1 0 29 9.00471 1.67979 7 1 -1 29 6.07360 1.61891 7 -2 2 29 5.45712 1.66038 7 0 -2 29 3.79321 1.65563 7 2 -3 29 7.59309 1.66626 7 -3 1 29 12.5616 1.8601 7 -4 3 29 0.67736 1.60337 7 1 -4 29 -1.0649 1.5192 7 -2 -1 29 2.01184 1.66546 7 -2 -3 -29 2.88638 1.83356 10 -5 2 29 -0.5044 1.5448 7 -6 4 29 0.08481 1.53305 7 -1 -3 29 1.47245 1.59181 7 -3 4 29 -0.6285 1.5008 7 0 -4 -29 0.73719 1.66068 10 -4 0 29 0.29910 1.53378 7 -3 -4 -29 1.03770 1.67118 10 -7 3 29 2.07081 1.51361 7 -8 5 29 0.57214 1.41344 7 -5 5 29 1.64128 1.39363 7 -3 -2 29 -1.4106 1.5836 7 -1 -5 -29 -1.1462 1.6232 10 -6 1 29 -0.3878 1.1114 9 -6 1 29 1.45145 1.46951 7 -4 -5 -29 2.32292 1.54541 10 -9 4 29 -0.4426 1.3786 7 -10 6 29 1.75461 1.28024 7 4 -10 29 -0.2472 0.9000 9 -7 6 29 1.30898 1.30089 7 -2 -4 29 2.09152 1.52125 7 -4 6 29 -0.9575 1.3083 7 1 -6 -29 -1.0645 1.5320 10 -5 -1 29 -0.3087 1.1811 9 -5 -1 29 -0.7900 1.5692 7 -2 -6 -29 -0.5762 1.5293 10 -8 2 29 1.21643 1.36003 7 -5 -6 -29 0.49751 1.46348 10 -11 5 29 0.55065 1.24757 7 -12 7 29 1.13518 1.07075 7 2 -9 29 -1.3249 0.9283 9 -9 7 29 -0.3307 1.2072 7 -6 7 29 0.05035 1.28576 7 -4 -3 29 2.74627 1.19017 9 -4 -3 29 -0.8907 1.4974 7 0 -7 -29 0.39723 1.43256 10 -7 0 29 0.11946 1.12428 9 -7 0 29 0.14219 1.47258 7 -3 -7 -29 0.11444 1.39620 10 -10 3 29 0.29271 1.22059 7 -11 8 29 0.78353 1.06347 7 -8 8 29 0.08143 1.15388 7 0 -8 29 -0.4953 0.9670 9 -5 8 29 -0.0722 1.2021 7 -3 -5 29 -0.0486 1.0870 9 2 -8 -29 1.51493 1.37241 10 -6 -2 29 3.35654 1.18737 9 -6 -2 29 4.57834 1.49326 7 -1 -8 -29 0.44292 1.35314 10 -9 1 29 1.86320 1.35122 7 -9 1 29 0.23303 0.99337 9 -4 -8 -29 1.04934 1.23983 10 1 -10 29 0.64827 0.83483 9 -10 9 29 1.06676 1.04701 7 -2 -7 29 -1.5519 0.9830 9 -7 9 29 -1.3000 1.1097 7 -5 -4 29 2.66365 1.12455 9 1 -9 -29 -0.2024 1.3045 10 -8 -1 29 0.66728 1.29882 7 -8 -1 29 0.81360 1.00470 9 -2 -9 -29 1.39777 1.25864 10 -11 2 29 2.05890 1.12636 7 -9 10 29 0.82632 1.02910 7 -1 -9 29 0.26807 0.90811 9 -6 10 29 0.16760 1.03936 7 -4 -6 29 1.01245 1.04319 9 -7 -3 29 0.94995 1.01130 9 0 -10 -29 -0.3967 1.1860 10 -10 0 29 -2.1657 0.8370 9 -10 0 29 0.48385 1.09958 7 -8 11 29 -1.1809 0.9576 7 -3 -8 29 -0.1946 0.8711 9 -6 -5 29 1.40219 0.96108 9 -9 -2 29 1.33610 0.87691 9 -5 -7 29 0.11295 0.84184 9 -8 -4 29 -1.1978 0.8196 9 0 0 30 6.23494 1.47381 7 1 -2 30 7.58219 1.48885 7 -2 1 30 6.73129 1.48470 7 -1 2 30 1.73091 1.45233 7 -1 -1 30 -0.0868 1.5211 7 -4 2 30 259.281 16.417 7 0 -3 30 2.57465 1.46836 7 -3 3 30 1.29195 1.51423 7 -3 0 30 2.91517 1.58921 7 -6 3 30 -0.1075 1.4520 7 -5 4 30 -1.2510 1.4742 7 -2 -2 30 -0.4773 1.5084 7 -1 -4 -30 1.20207 1.69550 10 -5 1 30 2.18508 1.46579 7 -8 4 30 0.64055 1.32397 7 -7 5 30 -0.9778 1.4067 7 -4 5 30 0.07417 1.46988 7 -1 -4 30 0.93448 1.44946 7 -4 -1 30 -0.9088 1.4852 7 -2 -5 -30 1.34173 1.64256 10 -7 2 30 1.85847 1.02219 9 -7 2 30 -0.6996 1.3278 7 -10 5 30 0.44518 1.23749 7 3 -9 30 2.58541 0.91435 9 -9 6 30 1.20271 1.29347 7 -6 6 30 0.95623 1.38205 7 -3 -3 30 -0.8356 1.3970 7 0 -6 -30 -2.4132 1.4499 10 -6 0 30 -1.8498 0.9951 9 -6 0 30 -0.7044 1.4133 7 -3 -6 -30 0.65095 1.50026 10 -9 3 30 -0.4539 1.2046 7 -11 7 30 0.52389 1.04404 7 1 -8 30 4.71416 0.95619 9 -8 7 30 4.32157 1.34048 7 -2 -5 30 0.23219 1.01973 9 -5 7 30 1.07986 1.23139 7 -5 -2 30 0.98080 1.40814 7 -5 -2 30 1.33662 1.02209 9 -1 -7 -30 0.76449 1.37948 10 -8 1 30 2.76020 1.33178 7 -8 1 30 0.71124 0.98141 9 -4 -7 -30 -1.1748 1.2653 10 -11 4 30 0.45424 1.05881 7 -10 8 30 1.16481 1.11868 7 -1 -7 30 0.77352 0.90884 9 -7 8 30 -1.2525 1.1278 7 -4 -4 30 0.45844 1.01786 9 1 -8 -30 -0.7191 1.3073 10 -7 -1 30 0.69877 1.03671 9 -7 -1 30 0.82461 1.28984 7 -2 -8 -30 -1.1723 1.2493 10 -10 2 30 1.39294 1.13058 7 -9 9 30 0.19236 1.00865 7 0 -9 30 1.19154 0.81535 9 -6 9 30 -1.3917 1.0671 7 -3 -6 30 -0.9229 0.9418 9 -6 -3 30 0.74668 0.99352 9 0 -9 -30 -0.3931 1.2055 10 -9 0 30 1.01149 1.10543 7 -9 0 30 -0.7240 0.8119 9 -8 10 30 -1.1418 0.9619 7 -2 -8 30 0.10264 0.83176 9 -5 -5 30 -0.5331 0.8709 9 -8 -2 30 0.30641 0.86591 9 -4 -7 30 -0.5750 0.8082 9 -7 -4 30 0.09132 0.79181 9 0 -1 31 8.84504 1.37904 7 -1 1 31 9.50812 1.40677 7 -3 2 31 2.24200 1.41099 7 -2 0 31 4.28423 1.48824 7 -5 3 31 -1.1315 1.2788 7 -2 3 31 0.39319 1.33059 7 -1 -2 31 0.68468 1.38644 7 -4 1 31 1.09166 1.42033 7 -7 4 31 -1.3065 1.3440 7 -4 4 31 1.06644 1.45500 7 -3 -1 31 -0.1329 1.4095 7 -6 2 31 -0.0749 0.8904 9 -6 2 31 1.07456 1.33066 7 4 -9 31 2.88178 0.81085 9 -9 5 31 1.88989 1.09144 7 -6 5 31 0.07657 1.30772 7 -2 -3 31 0.57875 1.34849 7 -5 0 31 -0.1305 1.3550 7 -5 0 31 -0.8589 0.9217 9 -8 3 31 0.92832 1.21403 7 2 -8 31 2.72710 0.83970 9 -8 6 31 3.11602 1.21990 7 -5 6 31 -0.1746 1.2859 7 -4 -2 31 3.50341 1.32072 7 -4 -2 31 0.80648 0.95723 9 -1 -6 -31 0.42120 1.42040 10 -7 1 31 -1.2705 1.2457 7 -7 1 31 1.93667 0.95329 9 -10 4 31 1.05919 1.03793 7 -7 7 31 1.85564 1.24874 7 0 -7 31 0.10495 0.81795 9 -3 -4 31 0.19186 0.92354 9 -6 -1 31 -0.1169 0.9621 9 -6 -1 31 0.61382 1.23651 7 -9 2 31 0.74408 1.10769 7 -9 8 31 4.55950 1.13876 7 -6 8 31 -0.5902 1.1884 7 -2 -6 31 -0.9461 0.8484 9 -5 -3 31 1.16177 0.91033 9 -8 0 31 0.27712 1.08694 7 -8 0 31 0.71848 0.83375 9 -1 -8 31 0.67548 0.79062 9 -4 -5 31 0.99796 0.87903 9 -7 -2 31 3.54064 0.86975 9 -6 -4 31 0.50796 0.80625 9 -1 0 32 1.54357 1.27286 7 -2 2 32 1.60889 1.30146 7 -3 1 32 1.54423 1.31084 7 -4 3 32 1.63504 1.27817 7 -2 -1 32 0.08772 1.24567 7 -5 2 32 0.19727 0.81942 9 -5 2 32 -0.6874 1.2628 7 -6 4 32 -0.8072 1.1442 7 -3 4 32 0.52045 1.22574 7 -4 0 32 -0.3161 0.8612 9 -4 0 32 -0.7411 1.2472 7 -7 3 32 -0.2560 1.1543 7 -8 5 32 0.29086 1.03703 7 3 -8 32 0.60899 0.71141 9 -5 5 32 -0.7183 1.1247 7 -3 -2 32 0.20251 0.90667 9 -3 -2 32 1.50137 1.23938 7 -6 1 32 -0.8621 1.1918 7 -6 1 32 0.64146 0.86195 9 1 -7 32 0.47206 0.75620 9 -7 6 32 -1.1173 1.1775 7 -2 -4 32 1.17690 0.83676 9 -5 -1 32 0.42641 1.15695 7 -5 -1 32 -0.1162 0.8841 9 -8 2 32 0.81301 1.07666 7 -1 -6 32 1.35882 0.78686 9 -4 -3 32 1.31720 0.88683 9 -7 0 32 0.40985 1.06434 7 -3 -5 32 0.43087 0.79295 9 -6 -2 32 -0.0482 0.7494 9 -4 2 33 0.61048 1.15017 7 -3 3 33 1.29411 1.16367 7 -3 0 33 1.45413 1.12610 7 -6 3 33 0.70753 1.07281 7 -5 4 33 -0.2417 1.0963 7 -2 -2 33 1.78913 0.87144 9 -5 1 33 0.06401 1.10366 7 -1 -4 33 -0.3277 0.7510 9 -4 -1 33 0.55828 1.08758 7 -4 -1 33 -0.6592 0.7399 9 0 -6 33 0.67273 0.67752 9 -3 -3 33 -0.8596 0.7239 9 0 -4 34 0.89941 0.66967 9 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 20102 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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 0.4310(3) 0.6118(4) 0.2051(3) 0.071(2) Uani 1 1 d . . . . . O1A O 0.5544(3) 0.3690(3) 0.2003(3) 0.071(2) Uani 1 1 d . . . . . O2 O 0.4452(4) 0.6298(4) 0.3699(3) 0.078(2) Uani 1 1 d . . . . . O2A O 0.5689(4) 0.3875(4) 0.3659(3) 0.077(2) Uani 1 1 d . . . . . N1 N 0.3018(4) 0.5859(4) 0.2058(3) 0.060(2) Uani 1 1 d . . . . . N1A N 0.6869(4) 0.4114(3) 0.1995(4) 0.066(3) Uani 1 1 d . . . . . N2 N 0.4128(4) 0.7239(4) 0.3697(3) 0.066(2) Uani 1 1 d . . . . . N2A N 0.6973(5) 0.4143(4) 0.3651(4) 0.071(2) Uani 1 1 d . . . . . C1 C 0.4026(5) 0.5297(5) 0.2086(4) 0.068(3) Uani 1 1 d . . . . . C1A C 0.5737(5) 0.4493(6) 0.1990(5) 0.074(3) Uani 1 1 d . . . . . C2 C 0.3646(6) 0.4787(7) 0.1706(4) 0.078(3) Uani 1 1 d . . . . . H2 H 0.3517 0.4976 0.1437 0.094 Uiso 1 1 calc R U . . . C2A C 0.5946(6) 0.4884(6) 0.1575(5) 0.078(3) Uani 1 1 d . . . . . H2A H 0.5988 0.4632 0.1305 0.093 Uiso 1 1 calc R U . . . C3 C 0.3468(7) 0.4007(7) 0.1738(5) 0.083(3) Uani 1 1 d . . . . . H3 H 0.3216 0.3655 0.1488 0.099 Uiso 1 1 calc R U . . . C3A C 0.6096(7) 0.5666(7) 0.1564(6) 0.094(4) Uani 1 1 d . . . . . H3A H 0.6249 0.5957 0.1284 0.112 Uiso 1 1 calc R U . . . C4 C 0.3649(5) 0.3743(5) 0.2122(5) 0.082(4) Uani 1 1 d . . . . . H4 H 0.3518 0.3204 0.2138 0.098 Uiso 1 1 calc R U . . . C4A C 0.6022(6) 0.6004(6) 0.1952(5) 0.083(4) Uani 1 1 d . . . . . H4A H 0.6145 0.6541 0.1941 0.100 Uiso 1 1 calc R U . . . C5 C 0.4036(5) 0.4253(5) 0.2509(5) 0.073(3) Uani 1 1 d . . . . . C5A C 0.5772(5) 0.5598(5) 0.2368(4) 0.070(3) Uani 1 1 d . . . . . C6 C 0.4368(5) 0.4034(6) 0.2904(4) 0.072(3) Uani 1 1 d . . . . . H6 H 0.4101 0.3443 0.2923 0.086 Uiso 1 1 calc R U . . . C6A C 0.5614(6) 0.5922(5) 0.2806(5) 0.077(3) Uani 1 1 d . . . . . H6A H 0.5890 0.6512 0.2780 0.092 Uiso 1 1 calc R U . . . C7 C 0.4180(6) 0.4348(6) 0.3343(5) 0.086(4) Uani 1 1 d . . . . . C7A C 0.5931(5) 0.5723(5) 0.3210(4) 0.074(3) Uani 1 1 d . . . . . C8 C 0.3940(6) 0.3952(7) 0.3747(6) 0.085(4) Uani 1 1 d . . . . . H8 H 0.3837 0.3423 0.3764 0.102 Uiso 1 1 calc R U . . . C8A C 0.6290(6) 0.6217(6) 0.3562(5) 0.082(3) Uani 1 1 d . . . . . H8A H 0.6406 0.6751 0.3542 0.098 Uiso 1 1 calc R U . . . C9 C 0.3841(7) 0.4303(8) 0.4133(5) 0.089(4) Uani 1 1 d . . . . . H9 H 0.3664 0.4012 0.4412 0.106 Uiso 1 1 calc R U . . . C9A C 0.6500(7) 0.5958(7) 0.3963(5) 0.091(4) Uani 1 1 d . . . . . H9A H 0.6752 0.6313 0.4211 0.110 Uiso 1 1 calc R U . . . C10 C 0.4004(7) 0.5098(8) 0.4116(6) 0.092(4) Uani 1 1 d . . . . . H10 H 0.3942 0.5348 0.4381 0.111 Uiso 1 1 calc R U . . . C10A C 0.6334(7) 0.5177(7) 0.3992(5) 0.090(4) Uani 1 1 d . . . . . H10A H 0.6470 0.4986 0.4257 0.108 Uiso 1 1 calc R U . . . C11 C 0.4246(5) 0.5483(6) 0.3716(5) 0.075(3) Uani 1 1 d . . . . . C11A C 0.5968(6) 0.4697(6) 0.3623(4) 0.072(3) Uani 1 1 d . . . . . C12 C 0.4355(5) 0.5153(6) 0.3317(5) 0.074(3) Uani 1 1 d . . . . . C12A C 0.5777(5) 0.4933(6) 0.3227(4) 0.069(3) Uani 1 1 d . . . . . C13 C 0.4676(5) 0.5599(5) 0.2867(5) 0.073(3) Uani 1 1 d . . . . . H13 H 0.4587 0.6062 0.2862 0.088 Uiso 1 1 calc R U . . . C13A C 0.5326(5) 0.4393(5) 0.2852(4) 0.073(3) Uani 1 1 d . . . . . H13A H 0.5427 0.3938 0.2861 0.087 Uiso 1 1 calc R U . . . C14 C 0.4212(5) 0.5047(5) 0.2478(4) 0.069(3) Uani 1 1 d . . . . . C14A C 0.5627(5) 0.4813(5) 0.2392(5) 0.075(3) Uani 1 1 d . . . . . C15 C 0.3790(5) 0.6367(5) 0.2065(4) 0.057(2) Uani 1 1 d . . . . . C15A C 0.6126(4) 0.3533(5) 0.1995(4) 0.058(3) Uani 1 1 d . . . . . C16 C 0.3849(5) 0.6468(6) 0.3699(4) 0.067(3) Uani 1 1 d . . . . . C16A C 0.6214(5) 0.3613(6) 0.3658(4) 0.064(3) Uani 1 1 d . . . . . O1B O 0.5375(4) 0.3415(4) 0.4821(3) 0.086(2) Uani 1 1 d . . . . . O2B O 0.5431(4) 0.3539(4) 0.6497(3) 0.0817(19) Uani 1 1 d . . . . . N1B N 0.6694(5) 0.4047(5) 0.4830(3) 0.079(2) Uani 1 1 d . . . . . N2B N 0.6747(5) 0.4071(5) 0.6476(4) 0.078(2) Uani 1 1 d . . . . . C1B C 0.4621(6) 0.2741(6) 0.4833(5) 0.082(3) Uani 1 1 d . . . . . C2B C 0.4246(8) 0.2414(8) 0.4431(5) 0.098(4) Uani 1 1 d . . . . . H2B H 0.4496 0.2636 0.4145 0.117 Uiso 1 1 calc R U . . . C3B C 0.3482(11) 0.1741(12) 0.4439(9) 0.125(7) Uani 1 1 d . . . . . H3B H 0.3228 0.1497 0.4159 0.150 Uiso 1 1 calc R U . . . C4B C 0.3125(9) 0.1453(8) 0.4825(7) 0.106(6) Uani 1 1 d . . . . . H4B H 0.2604 0.1008 0.4824 0.127 Uiso 1 1 calc R U . . . C5B C 0.3504(6) 0.1798(6) 0.5254(5) 0.091(4) Uani 1 1 d . . . . . C6B C 0.3101(6) 0.1532(6) 0.5693(6) 0.091(4) Uani 1 1 d . . . . . H6B H 0.2565 0.1115 0.5694 0.109 Uiso 1 1 calc R U . . . C7B C 0.3461(7) 0.1857(6) 0.6111(6) 0.095(4) Uani 1 1 d . . . . . C8B C 0.3081(8) 0.1656(7) 0.6532(8) 0.110(5) Uani 1 1 d . . . . . H8B H 0.2540 0.1254 0.6542 0.132 Uiso 1 1 calc R U . . . C9B C 0.3444(9) 0.2006(9) 0.6926(7) 0.112(5) Uani 1 1 d . . . . . H9B H 0.3174 0.1834 0.7212 0.135 Uiso 1 1 calc R U . . . C10B C 0.4242(7) 0.2639(7) 0.6910(6) 0.101(4) Uani 1 1 d . . . . . H10B H 0.4493 0.2910 0.7185 0.122 Uiso 1 1 calc R U . . . C11B C 0.4650(6) 0.2864(6) 0.6507(5) 0.083(3) Uani 1 1 d . . . . . C12B C 0.4280(6) 0.2529(6) 0.6099(4) 0.074(3) Uani 1 1 d . . . . . C13B C 0.4661(5) 0.2802(5) 0.5676(4) 0.075(3) Uani 1 1 d . . . . . H13B H 0.5190 0.3232 0.5667 0.090 Uiso 1 1 calc R U . . . C14B C 0.4276(6) 0.2453(6) 0.5271(5) 0.079(3) Uani 1 1 d . . . . . C15B C 0.6025(6) 0.3347(6) 0.4825(4) 0.078(3) Uani 1 1 d . . . . . C16B C 0.6060(5) 0.3407(6) 0.6482(4) 0.071(2) Uani 1 1 d . . . . . N3_a N 0.6464(14) 0.5272(14) 0.7111(7) 0.114(2) Uiso 0.275(5) 1 d D . P A 1 C17_a C 0.6190(18) 0.5249(18) 0.6797(10) 0.114(2) Uiso 0.275(5) 1 d D . P A 1 C18_a C 0.5791(11) 0.5260(13) 0.6389(5) 0.114(2) Uiso 0.275(5) 1 d DG . P A 1 N19_a N 0.5153(11) 0.5383(12) 0.6449(5) 0.114(2) Uiso 0.275(5) 1 d DG . P A 1 C20_a C 0.4758(11) 0.5448(14) 0.6067(6) 0.114(2) Uiso 0.275(5) 1 d DG . P A 1 H20_a H 0.4322 0.5532 0.6108 0.136 Uiso 0.275(5) 1 calc R U P A 1 C21_a C 0.5002(12) 0.5390(14) 0.5626(5) 0.114(2) Uiso 0.275(5) 1 d DG . P A 1 H21_a H 0.4732 0.5434 0.5366 0.136 Uiso 0.278(5) 1 calc R U P A 1 C22_a C 0.5640(12) 0.5267(14) 0.5567(5) 0.114(2) Uiso 0.275(5) 1 d DG . P A 1 H22_a H 0.5806 0.5227 0.5266 0.136 Uiso 0.275(5) 1 calc R U P A 1 C23_a C 0.6034(11) 0.5202(14) 0.5948(6) 0.114(2) Uiso 0.275(5) 1 d DG . P A 1 H23_a H 0.6470 0.5118 0.5908 0.136 Uiso 0.275(5) 1 calc R U P A 1 N3C_c N 0.6464(14) 0.5272(14) 0.7111(7) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 C17C_c C 0.6190(18) 0.5249(18) 0.6797(10) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 C18C_c C 0.5791(11) 0.5260(13) 0.6389(5) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 N19C_c N 0.6034(11) 0.5202(14) 0.5948(6) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 C20C_c C 0.4758(11) 0.5448(14) 0.6067(6) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 H20C_c H 0.4322 0.5532 0.6108 0.136 Uiso 0.275(5) 1 calc R U P A 3 C21C_c C 0.5002(12) 0.5390(14) 0.5626(5) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 H21C_c H 0.4732 0.5434 0.5366 0.136 Uiso 0.275(5) 1 calc R U P A 3 C22C_c C 0.5640(12) 0.5267(14) 0.5567(5) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 H22C_c H 0.5806 0.5227 0.5266 0.136 Uiso 0.275(5) 1 calc R U P A 3 C23C_c C 0.5153(11) 0.5383(12) 0.6449(5) 0.114(2) Uiso 0.275(5) 1 d . . P A 3 H23C_c H 0.4986 0.5423 0.6750 0.136 Uiso 0.275(5) 1 calc R U P A 3 N3A_b N 0.4850(17) 0.4753(17) 0.6857(10) 0.114(2) Uiso 0.225(5) 1 d . . P A 2 C17A_b C 0.5025(17) 0.4929(15) 0.6518(14) 0.114(2) Uiso 0.225(5) 1 d . . P A 2 C18A_b C 0.5342(13) 0.5208(15) 0.6054(5) 0.114(2) Uiso 0.225(5) 1 d G . P A 2 N19A_b N 0.4796(12) 0.5280(15) 0.5782(8) 0.114(2) Uiso 0.225(5) 1 d G . P A 2 C20A_b C 0.4865(13) 0.5299(16) 0.5305(7) 0.114(2) Uiso 0.225(5) 1 d G . P A 2 H20A_b H 0.4492 0.5349 0.5119 0.136 Uiso 0.225(5) 1 calc R U P A 2 C21A_b C 0.5481(14) 0.5246(15) 0.5101(5) 0.114(2) Uiso 0.225(5) 1 d G . P A 2 H21A_b H 0.5529 0.5259 0.4775 0.136 Uiso 0.225(5) 1 calc R U P A 2 C22A_b C 0.6028(13) 0.5174(16) 0.5373(7) 0.114(2) Uiso 0.225(5) 1 d G . P A 2 H22A_b H 0.6449 0.5137 0.5233 0.136 Uiso 0.225(5) 1 calc R U P A 2 C23A_b C 0.5959(13) 0.5155(17) 0.5849(7) 0.114(2) Uiso 0.225(5) 1 d G . P A 2 H23A_b H 0.6332 0.5105 0.6035 0.136 Uiso 0.225(5) 1 calc R U P A 2 N3D_d N 0.4850(17) 0.4753(17) 0.6857(10) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 C17D_d C 0.5025(17) 0.4929(15) 0.6518(14) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 C18D_d C 0.5342(13) 0.5208(15) 0.6054(5) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 N19D_d N 0.5959(13) 0.5155(17) 0.5849(7) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 C20D_d C 0.4865(13) 0.5299(16) 0.5305(7) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 H20D_d H 0.4492 0.5349 0.5119 0.136 Uiso 0.225(5) 1 calc R U P A 4 C21D_d C 0.5481(14) 0.5246(15) 0.5101(5) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 H21D_d H 0.5529 0.5259 0.4775 0.136 Uiso 0.227(5) 1 calc R U P A 4 C22D_d C 0.6028(13) 0.5174(16) 0.5373(7) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 H22D_d H 0.6449 0.5137 0.5233 0.136 Uiso 0.225(5) 1 calc R U P A 4 C23D_d C 0.4796(12) 0.5280(15) 0.5782(8) 0.114(2) Uiso 0.225(5) 1 d . . P A 4 H23D_d H 0.4374 0.5317 0.5921 0.136 Uiso 0.225(5) 1 calc R U P A 4 N3B N 0.686(3) 0.534(2) 0.7526(16) 0.137(7) Uiso 0.1667 1 d D . P A -1 C17B C 0.690(3) 0.483(3) 0.7564(19) 0.137(7) Uiso 0.1667 1 d D . P A -1 C18B C 0.691(2) 0.410(2) 0.7548(17) 0.137(7) Uiso 0.1667 1 d DG . P A -1 N19B N 0.7638(15) 0.414(2) 0.7574(16) 0.137(7) Uiso 0.1667 1 d DG . P A -1 C20B C 0.7678(17) 0.345(3) 0.7617(14) 0.137(7) Uiso 0.1667 1 d DG . P A -1 H20B H 0.8178 0.3479 0.7635 0.165 Uiso 0.1667 1 calc R U P A -1 C21B C 0.699(3) 0.272(2) 0.7635(18) 0.137(7) Uiso 0.1667 1 d DG . P A -1 H21B H 0.7013 0.2248 0.7664 0.165 Uiso 0.1667 1 calc R U P A -1 C22B C 0.6254(19) 0.2677(19) 0.7609(16) 0.137(7) Uiso 0.1667 1 d DG . P A -1 H22B H 0.5781 0.2178 0.7620 0.165 Uiso 0.1667 1 calc R U P A -1 C23B C 0.6214(14) 0.337(2) 0.7565(12) 0.137(7) Uiso 0.1667 1 d DG . P A -1 H23B H 0.5714 0.3338 0.7548 0.165 Uiso 0.1667 1 calc R U P A -1 N3E N 0.686(3) 0.534(2) 0.7526(16) 0.137(7) Uiso 0.1667 1 d . . P B -2 C17E C 0.690(3) 0.483(3) 0.7564(19) 0.137(7) Uiso 0.1667 1 d . . P B -2 C18E C 0.691(2) 0.410(2) 0.7548(17) 0.137(7) Uiso 0.1667 1 d . . P B -2 N19E N 0.6214(14) 0.337(2) 0.7565(12) 0.137(7) Uiso 0.1667 1 d . . P B -2 C20E C 0.7678(17) 0.345(3) 0.7617(14) 0.137(7) Uiso 0.1667 1 d . . P B -2 H20E H 0.8178 0.3479 0.7635 0.165 Uiso 0.1667 1 calc R U P B -2 C21E C 0.699(3) 0.272(2) 0.7635(18) 0.137(7) Uiso 0.1667 1 d . . P B -2 H21E H 0.7013 0.2248 0.7664 0.165 Uiso 0.1667 1 calc R U P B -2 C22E C 0.6254(19) 0.2677(19) 0.7609(16) 0.137(7) Uiso 0.1667 1 d . . P B -2 H22E H 0.5781 0.2178 0.7620 0.165 Uiso 0.1667 1 calc R U P B -2 C23E C 0.7638(15) 0.414(2) 0.7574(16) 0.137(7) Uiso 0.1667 1 d . . P B -2 H23E H 0.8111 0.4639 0.7563 0.165 Uiso 0.1667 1 calc R U P B -2 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 0.035(3) 0.040(3) 0.141(6) 0.010(4) 0.014(3) 0.021(3) O1A 0.032(3) 0.027(3) 0.158(6) 0.001(3) -0.003(3) 0.017(2) O2 0.039(3) 0.052(4) 0.150(6) 0.003(4) 0.002(4) 0.027(3) O2A 0.054(4) 0.047(3) 0.134(6) 0.007(4) 0.000(4) 0.028(3) N1 0.036(3) 0.037(4) 0.107(6) 0.004(4) 0.002(4) 0.017(3) N1A 0.023(3) 0.024(3) 0.144(8) 0.006(4) 0.005(3) 0.007(2) N2 0.046(4) 0.042(4) 0.106(7) 0.003(4) 0.008(4) 0.019(3) N2A 0.051(4) 0.047(4) 0.115(7) -0.003(4) 0.007(4) 0.024(4) C1 0.040(5) 0.038(4) 0.127(9) 0.001(5) 0.009(5) 0.020(4) C1A 0.031(4) 0.040(5) 0.147(10) -0.003(6) 0.001(5) 0.015(4) C2 0.058(6) 0.065(6) 0.117(9) 0.005(6) 0.006(6) 0.035(5) C2A 0.055(6) 0.051(5) 0.130(9) 0.017(6) 0.028(6) 0.028(5) C3 0.062(6) 0.061(6) 0.129(10) -0.013(6) -0.007(6) 0.033(5) C3A 0.069(7) 0.059(6) 0.163(12) 0.029(7) 0.039(7) 0.039(6) C4 0.036(4) 0.038(5) 0.171(12) -0.018(6) 0.006(6) 0.019(4) C4A 0.042(5) 0.038(5) 0.167(12) 0.008(7) 0.008(6) 0.017(4) C5 0.042(5) 0.038(4) 0.143(10) 0.000(5) -0.005(5) 0.022(4) C5A 0.036(4) 0.031(4) 0.143(10) 0.001(5) -0.002(5) 0.018(3) C6 0.036(4) 0.046(5) 0.139(9) -0.007(5) -0.005(5) 0.026(4) C6A 0.049(5) 0.022(4) 0.155(10) 0.000(5) 0.005(6) 0.015(4) C7 0.048(5) 0.047(5) 0.161(12) 0.003(7) -0.013(6) 0.023(5) C7A 0.038(4) 0.039(4) 0.145(10) -0.006(6) -0.015(5) 0.020(4) C8 0.049(5) 0.059(6) 0.155(11) 0.025(7) 0.019(6) 0.031(5) C8A 0.048(5) 0.052(5) 0.157(11) -0.026(6) -0.018(6) 0.033(5) C9 0.056(6) 0.073(7) 0.136(11) 0.027(7) 0.019(6) 0.031(5) C9A 0.071(7) 0.066(7) 0.152(11) -0.032(7) -0.013(7) 0.045(6) C10 0.068(7) 0.073(7) 0.151(12) 0.005(8) 0.009(7) 0.047(6) C10A 0.071(7) 0.070(7) 0.139(11) -0.011(7) 0.000(7) 0.044(6) C11 0.041(5) 0.051(5) 0.139(10) 0.018(6) 0.004(6) 0.029(4) C11A 0.042(5) 0.047(5) 0.126(9) -0.010(6) 0.002(5) 0.023(4) C12 0.049(5) 0.047(5) 0.141(9) -0.005(6) -0.013(6) 0.036(4) C12A 0.040(4) 0.044(5) 0.129(9) -0.007(5) -0.005(5) 0.025(4) C13 0.044(5) 0.044(5) 0.142(10) -0.007(6) -0.003(6) 0.030(4) C13A 0.039(4) 0.037(4) 0.145(10) 0.014(5) 0.005(5) 0.021(4) C14 0.038(4) 0.034(4) 0.135(9) -0.004(5) -0.014(5) 0.018(4) C14A 0.040(4) 0.034(4) 0.148(10) -0.006(6) -0.017(5) 0.016(4) C15 0.038(4) 0.035(4) 0.097(7) -0.002(4) 0.001(4) 0.016(3) C15A 0.028(4) 0.031(4) 0.112(8) -0.002(4) -0.004(4) 0.011(3) C16 0.048(5) 0.052(5) 0.110(8) 0.003(5) 0.012(5) 0.033(4) C16A 0.050(5) 0.053(5) 0.096(8) 0.009(5) 0.004(5) 0.032(4) O1B 0.056(4) 0.057(4) 0.148(6) 0.006(4) -0.009(4) 0.030(3) O2B 0.054(4) 0.059(4) 0.135(6) 0.004(4) 0.000(4) 0.031(3) N1B 0.056(5) 0.067(5) 0.114(7) 0.007(4) 0.000(4) 0.030(4) N2B 0.051(4) 0.069(5) 0.118(7) 0.001(4) -0.002(4) 0.034(4) C1B 0.062(6) 0.061(5) 0.132(10) -0.007(6) -0.012(6) 0.037(5) C2B 0.079(7) 0.093(8) 0.132(10) -0.013(7) -0.018(7) 0.051(7) C3B 0.091(12) 0.104(13) 0.19(2) -0.051(13) -0.051(12) 0.058(11) C4B 0.072(7) 0.059(6) 0.203(17) -0.035(9) -0.045(10) 0.045(6) C5B 0.049(5) 0.052(5) 0.183(13) -0.007(7) -0.012(7) 0.032(4) C6B 0.046(5) 0.054(5) 0.179(12) 0.003(7) 0.002(7) 0.029(4) C7B 0.061(6) 0.047(5) 0.181(13) 0.011(7) 0.002(8) 0.031(5) C8B 0.068(7) 0.057(6) 0.205(16) 0.025(9) 0.033(10) 0.033(6) C9B 0.087(9) 0.076(8) 0.194(16) 0.035(10) 0.051(10) 0.056(7) C10B 0.071(7) 0.066(7) 0.176(13) 0.004(7) 0.010(8) 0.040(6) C11B 0.057(5) 0.067(6) 0.134(10) 0.024(7) 0.019(7) 0.036(5) C12B 0.051(5) 0.053(5) 0.116(8) 0.005(5) -0.008(6) 0.025(4) C13B 0.049(5) 0.049(5) 0.133(9) 0.002(6) -0.008(6) 0.029(4) C14B 0.052(5) 0.057(5) 0.139(10) 0.001(6) -0.003(6) 0.034(4) C15B 0.070(6) 0.055(5) 0.101(8) 0.001(5) -0.007(5) 0.024(5) C16B 0.052(5) 0.072(6) 0.085(7) -0.002(5) -0.003(4) 0.029(5) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C15 O1 C1 118.4(6) . . C15A O1A C1A 118.3(6) . . C16 O2 C11 118.0(7) . . C16A O2A C11A 119.5(7) . . C15 N1 C15 113.3(8) . 3_565 C15A N1A C15A 114.5(7) . 3_665 C16 N2 C16 109.6(8) . 2_665 C16A N2A C16A 110.1(8) . 3_665 O1 C1 C2 120.6(10) . . C14 C1 O1 116.4(9) . . C14 C1 C2 122.7(9) . . C2A C1A O1A 118.4(10) . . C2A C1A C14A 124.0(9) . . C14A C1A O1A 117.3(10) . . C3 C2 C1 118.2(11) . . C1A C2A C3A 117.7(12) . . C4 C3 C2 120.4(11) . . C4A C3A C2A 119.7(12) . . C3 C4 C5 122.0(9) . . C3A C4A C5A 122.7(10) . . C4 C5 C6 124.0(9) . . C14 C5 C4 117.5(10) . . C14 C5 C6 117.7(10) . . C4A C5A C6A 125.2(8) . . C4A C5A C14A 118.8(11) . . C14A C5A C6A 116.0(10) . . C5 C6 C7 107.6(8) . . C5 C6 C13A 112.0(9) . . C7 C6 C13A 110.7(9) . . C5A C6A C13 110.8(9) . . C7A C6A C5A 111.1(8) . . C7A C6A C13 110.7(9) . . C8 C7 C6 125.2(10) . . C8 C7 C12 119.6(13) . . C12 C7 C6 114.9(11) . . C8A C7A C6A 124.1(9) . . C8A C7A C12A 120.4(11) . . C12A C7A C6A 115.3(9) . . C7 C8 C9 121.3(11) . . C7A C8A C9A 121.0(10) . . C8 C9 C10 120.3(12) . . C10A C9A C8A 119.5(12) . . C11 C10 C9 117.8(13) . . C11A C10A C9A 117.2(13) . . C10 C11 O2 118.5(12) . . C10 C11 C12 123.8(10) . . C12 C11 O2 117.6(10) . . C10A C11A O2A 119.4(11) . . C12A C11A O2A 115.5(10) . . C12A C11A C10A 124.7(10) . . C7 C12 C13 118.4(11) . . C11 C12 C7 117.2(12) . . C11 C12 C13 124.4(8) . . C7A C12A C13A 118.8(10) . . C11A C12A C7A 117.0(10) . . C11A C12A C13A 123.6(9) . . C12 C13 C6A 112.2(9) . . C14 C13 C6A 110.6(9) . . C14 C13 C12 107.9(8) . . C12A C13A C6 112.6(9) . . C12A C13A C14A 109.5(8) . . C14A C13A C6 111.1(8) . . C1 C14 C5 119.1(10) . . C1 C14 C13 123.0(8) . . C5 C14 C13 117.7(10) . . C1A C14A C5A 117.0(11) . . C1A C14A C13A 126.9(8) . . C5A C14A C13A 116.1(11) . . O1 C15 N1 112.2(7) . 2_665 N1 C15 O1 121.0(7) . . N1 C15 N1 126.6(8) . 2_665 O1A C15A N1A 120.3(7) . . O1A C15A N1A 114.1(6) . 2_655 N1A C15A N1A 125.5(7) . 2_655 N2 C16 O2 111.1(8) . . N2 C16 O2 118.4(8) 3_565 . N2 C16 N2 130.4(8) . 3_565 N2A C16A O2A 112.0(8) 2_655 . N2A C16A O2A 118.0(8) . . N2A C16A N2A 129.9(8) . 2_655 C15B O1B C1B 120.6(7) . . C16B O2B C11B 117.8(7) . . C15B N1B C15B 112.5(11) 3_665 . C16B N2B C16B 111.9(9) 3_665 . O1B C1B C14B 117.5(10) . . C2B C1B O1B 119.2(12) . . C2B C1B C14B 123.3(12) . . C1B C2B C3B 119.5(17) . . C4B C3B C2B 120.7(18) . . C3B C4B C5B 120.7(14) . . C4B C5B C6B 122.4(12) . . C14B C5B C4B 121.5(14) . . C14B C5B C6B 115.9(12) . . C7B C6B C5B 123.1(10) . . C6B C7B C12B 117.4(13) . . C8B C7B C6B 124.7(13) . . C8B C7B C12B 117.5(14) . . C9B C8B C7B 122.7(13) . . C8B C9B C10B 118.9(15) . . C11B C10B C9B 121.3(15) . . C10B C11B O2B 119.8(12) . . C10B C11B C12B 120.5(11) . . C12B C11B O2B 119.0(10) . . C11B C12B C7B 118.7(11) . . C11B C12B C13B 121.8(9) . . C13B C12B C7B 119.5(11) . . C14B C13B C12B 120.6(9) . . C5B C14B C1B 114.2(11) . . C13B C14B C1B 122.5(10) . . C13B C14B C5B 123.3(12) . . N1B C15B O1B 119.6(9) 2_655 . N1B C15B O1B 113.0(9) . . N1B C15B N1B 127.5(11) 2_655 . N2B C16B O2B 119.7(8) 2_655 . N2B C16B O2B 112.3(9) . . N2B C16B N2B 128.0(9) 2_655 . C17_a N3_a N3B 177(4) . . N3_a C17_a C18_a 175(3) . . N19_a C18_a C17_a 116.3(15) . . N19_a C18_a C23_a 120.0 . . C23_a C18_a C17_a 123.6(15) . . C18_a N19_a C20_a 120.0 . . C21_a C20_a N19_a 120.0 . . C20_a C21_a C22_a 120.0 . . C21_a C22_a C23_a 120.0 . . C22_a C23_a C18_a 120.0 . . N3A_b C17A_b C18A_b 175(2) . . N19A_b C18A_b C17A_b 110.9(17) . . N19A_b C18A_b C23A_b 120.0 . . C23A_b C18A_b C17A_b 125.7(17) . . C18A_b N19A_b C20A_b 120.0 . . N19A_b C20A_b C21A_b 120.0 . . C22A_b C21A_b C20A_b 120.0 . . C21A_b C22A_b C23A_b 120.0 . . C22A_b C23A_b C18A_b 120.0 . . C17B N3B N3_a 107(5) . . N3B C17B C18B 171(6) . . N19B C18B C17B 118(2) . . N19B C18B C23B 120.0 . . C23B C18B C17B 122(2) . . C18B N19B C20B 120.00(7) . . C21B C20B N19B 120.0 . . C22B C21B C20B 120.0 . . C21B C22B C23B 120.00(5) . . C22B C23B C18B 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 C1 1.412(11) . O1 C15 1.327(10) . O1A C1A 1.416(11) . O1A C15A 1.315(10) . O2 C11 1.432(12) . O2 C16 1.370(10) . O2A C11A 1.415(12) . O2A C16A 1.354(11) . N1 C15 1.325(11) . N1 C15 1.340(11) 3_565 N1A C15A 1.320(10) . N1A C15A 1.347(10) 3_665 N2 C16 1.318(12) . N2 C16 1.324(12) 2_665 N2A C16A 1.316(12) . N2A C16A 1.322(12) 3_665 C1 C2 1.421(15) . C1 C14 1.356(15) . C1A C2A 1.374(17) . C1A C14A 1.388(17) . C2 C3 1.383(16) . C2A C3A 1.403(15) . C3 C4 1.348(18) . C3A C4A 1.350(19) . C4 C5 1.439(17) . C4A C5A 1.393(17) . C5 C6 1.480(16) . C5 C14 1.412(12) . C5A C6A 1.519(16) . C5A C14A 1.412(12) . C6 C7 1.536(18) . C6 C13A 1.642(12) . C6A C7A 1.465(16) . C6A C13 1.619(13) . C7 C8 1.352(18) . C7 C12 1.432(14) . C7A C8A 1.338(16) . C7A C12A 1.415(12) . C8 C9 1.377(19) . C8A C9A 1.408(19) . C9 C10 1.420(17) . C9A C10A 1.392(17) . C10 C11 1.336(18) . C10A C11A 1.365(16) . C11 C12 1.392(18) . C11A C12A 1.359(16) . C12 C13 1.522(18) . C12A C13A 1.463(16) . C13 C14 1.511(16) . C13A C14A 1.525(17) . C15 N1 1.340(11) 2_665 C15A N1A 1.347(10) 2_655 C16 N2 1.324(12) 3_565 C16A N2A 1.322(12) 2_655 O1B C1B 1.398(13) . O1B C15B 1.339(13) . O2B C11B 1.432(12) . O2B C16B 1.375(11) . N1B C15B 1.300(12) 3_665 N1B C15B 1.335(13) . N2B C16B 1.316(12) 3_665 N2B C16B 1.318(12) . C1B C2B 1.357(17) . C1B C14B 1.417(17) . C2B C3B 1.41(2) . C3B C4B 1.29(3) . C4B C5B 1.43(2) . C5B C6B 1.450(19) . C5B C14B 1.407(14) . C6B C7B 1.389(19) . C7B C8B 1.38(2) . C7B C12B 1.475(14) . C8B C9B 1.34(2) . C9B C10B 1.42(2) . C10B C11B 1.357(18) . C11B C12B 1.373(16) . C12B C13B 1.397(15) . C13B C14B 1.379(16) . C15B N1B 1.300(12) 2_655 C16B N2B 1.316(12) 2_655 N3_a C17_a 1.05(3) . N3_a N3B 1.40(5) . C17_a C18_a 1.42(3) . C18_a N19_a 1.3900 . C18_a C23_a 1.3900 . N19_a C20_a 1.3900 . C20_a C21_a 1.3900 . C21_a C22_a 1.3900 . C22_a C23_a 1.3900 . N3A_b C17A_b 1.04(4) . C17A_b C18A_b 1.47(5) . C18A_b N19A_b 1.3900 . C18A_b C23A_b 1.3900 . N19A_b C20A_b 1.3900 . C20A_b C21A_b 1.3900 . C21A_b C22A_b 1.3900 . C22A_b C23A_b 1.3900 . N3B C17B 1.05(3) . C17B C18B 1.43(3) . C18B N19B 1.3900 . C18B C23B 1.3900 . N19B C20B 1.3900 . C20B C21B 1.3900 . C21B C22B 1.3900 . C22B C23B 1.3900 .