#------------------------------------------------------------------------------ #$Date: 2021-11-27 01:36:55 +0200 (Sat, 27 Nov 2021) $ #$Revision: 270893 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243970.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_7243970 loop_ _publ_author_name 'Liang, Qiong-Fang' 'Zheng, Han-Wen' 'Yang, Dong-Dong' 'Zheng, Xiangjun' _publ_section_title ; A triphenylamine derivative and its Cd(II) complex with high-contrast mechanochromic luminescence and vapochromism ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D1CE01319J _journal_year 2021 _chemical_formula_moiety '2(C26 H21 N3 O2), 4(C2 H3 N)' _chemical_formula_sum 'C60 H50 N10 O4' _chemical_formula_weight 975.10 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2021-07-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-07-27 deposited with the CCDC. 2021-11-26 downloaded from the CCDC. ; _cell_angle_alpha 75.824(3) _cell_angle_beta 85.556(3) _cell_angle_gamma 89.480(3) _cell_formula_units_Z 2 _cell_length_a 11.5136(5) _cell_length_b 14.4562(5) _cell_length_c 16.3680(6) _cell_measurement_reflns_used 13077 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 75.4570 _cell_measurement_theta_min 3.8170 _cell_volume 2633.30(18) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.99(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.933 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -26.00 0.00 0.50 1.12 -- -46.95 77.00 -90.00 52 2 \w -19.00 12.00 0.50 1.12 -- -46.95 19.00-120.00 62 3 \w -9.00 25.00 0.50 1.12 -- -46.95 37.00-180.00 68 4 \w -21.00 29.00 0.50 1.12 -- -46.95 19.00 -30.00 100 5 \w 38.00 66.00 0.50 1.12 -- 46.95-111.00 92.00 56 6 \w 83.00 109.00 0.50 4.49 -- 104.75-111.00 92.00 52 7 \w 77.00 116.00 0.50 4.49 -- 104.75-125.00 60.00 78 8 \w 42.00 109.00 0.50 4.49 -- 104.75 -94.00 90.00 134 9 \w 41.00 70.00 0.50 4.49 -- 104.75 -61.00 -30.00 58 10 \w 36.00 72.00 0.50 4.49 -- 104.75 -61.00 -90.00 72 11 \w 32.00 71.00 0.50 4.49 -- 104.75 -61.00 -60.00 78 12 \w 32.00 57.00 0.50 4.49 -- 104.75 -61.00-120.00 50 13 \w 32.00 114.00 0.50 4.49 -- 104.75-125.00-120.00 164 14 \w 32.00 60.00 0.50 4.49 -- 104.75-125.00 60.00 56 15 \w -7.00 40.00 0.50 1.12 -- 46.95 -37.00 60.00 94 16 \w -26.00 44.00 0.50 1.12 -- 46.95 -37.00 0.00 140 17 \w 90.00 146.00 0.50 4.49 -- 104.75 77.00 150.00 112 18 \w 149.00 175.00 0.50 4.49 -- 104.75 77.00 150.00 52 19 \w 135.00 161.00 0.50 4.49 -- 104.75 125.00 150.00 52 20 \w 77.00 111.00 0.50 4.49 -- 104.75 125.00 150.00 68 21 \w 76.00 174.00 0.50 4.49 -- 104.75 125.00 30.00 196 22 \w 96.00 149.00 0.50 4.49 -- 104.75 125.00-120.00 106 23 \w 109.00 168.00 0.50 4.49 -- 104.75 111.00-173.00 118 24 \w -55.00 -30.00 0.50 4.49 -- -102.00 125.00 -60.00 50 25 \w -86.00 0.00 0.50 1.12 -- -46.95 111.00-173.00 172 26 \w -69.00 -40.00 0.50 1.12 -- -46.95 77.00 -90.00 58 27 \w -63.00 -33.00 0.50 4.49 -- -102.00 61.00 -30.00 60 28 \w -100.00 -29.00 0.50 4.49 -- -102.00 77.00 60.00 142 29 \w -67.00 -29.00 0.50 4.49 -- -102.00 61.00 120.00 76 30 \w -67.00 -34.00 0.50 4.49 -- -102.00 61.00 150.00 66 31 \w -116.00 -89.00 0.50 4.49 -- -102.00 -30.00 150.00 54 32 \w -147.00 -79.00 0.50 4.49 -- -102.00-111.00 92.00 136 33 \w -115.00 -71.00 0.50 1.12 -- -46.95-125.00 120.00 88 34 \w -152.00-107.00 0.50 4.49 -- -102.00 -30.00 -60.00 90 35 \w -115.00 -86.00 0.50 1.12 -- -46.95-125.00-120.00 58 36 \w -115.00 -71.00 0.50 1.12 -- -46.95-125.00 -90.00 88 37 \w -172.00-106.00 0.50 4.49 -- -102.00 -30.00-180.00 132 38 \w -65.00 -33.00 0.50 4.49 -- -102.00 61.00-180.00 64 39 \w -100.00 -45.00 0.50 4.49 -- -102.00 77.00-150.00 110 40 \w -111.00 -69.00 0.50 4.49 -- -102.00 111.00-173.00 84 41 \w -116.00 -64.00 0.50 4.49 -- -102.00 125.00 -60.00 104 42 \w -169.00-126.00 0.50 4.49 -- -102.00 -30.00 150.00 86 43 \w -171.00 -86.00 0.50 4.49 -- -102.00-125.00 120.00 170 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0034111000 _diffrn_orient_matrix_UB_12 0.0515593000 _diffrn_orient_matrix_UB_13 0.0721089000 _diffrn_orient_matrix_UB_21 -0.0281361000 _diffrn_orient_matrix_UB_22 0.0943788000 _diffrn_orient_matrix_UB_23 -0.0625306000 _diffrn_orient_matrix_UB_31 -0.1311877000 _diffrn_orient_matrix_UB_32 -0.0227333000 _diffrn_orient_matrix_UB_33 0.0192687000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_unetI/netI 0.0553 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.933 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 32913 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.933 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.868 _diffrn_reflns_theta_min 3.665 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.636 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.72432 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light red' _exptl_crystal_density_diffrn 1.230 _exptl_crystal_description block _exptl_crystal_F_000 1024 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.493 _refine_diff_density_min -0.291 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.249 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 673 _refine_ls_number_reflns 10507 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.249 _refine_ls_R_factor_all 0.0949 _refine_ls_R_factor_gt 0.0727 _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^)+(0.0208P)^2^+5.3579P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1927 _refine_ls_wR_factor_ref 0.2035 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8339 _reflns_number_total 10507 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ce01319j2.cif _cod_data_source_block 20210406f-HL _cod_database_code 7243970 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H O N ' _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. ; _diffrn_oxdiff_digest_frames ; 01fc29eb9f2bc47a75bd79b5c496a5d82e0003190df ; _diffrn_oxdiff_digest_hkl ; 01d50ca6e6b86fc6d7192a6c6172bf2094c9f7 ; _reflns_odcompleteness_completeness 99.55 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: N1(H1), N4(H4A), C28(H28), C32(H32), C31(H31), C13(H13), C29(H29), C40(H40), C8(H8), C14(H14), C5(H5), C3(H3), C34(H34), C2(H2A), C6(H6), C39(H39), C10(H10), C36(H36), C11(H11), C16(H16), C20(H20), C26(H26), C37(H37), C52(H52), C48(H48), C18(H18), C22(H22), C17(H17), C42(H42), C25(H25), C19(H19), C24(H24), C51(H51), C46(H46), C43(H43), C23(H23), C49(H49), C50(H50), C44(H44), C45(H45) 2.b Idealised Me refined as rotating group: C60(H60A,H60B,H60C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C56(H56A,H56B, H56C) 2.c Idealised tetrahedral OH refined as rotating group: O4(H4), O2(H2) ; _shelx_res_file ; TITL 20210406f_a.res in P-1 20210406f.res created by SHELXL-2018/3 at 11:26:57 on 24-Jul-2021 REM Old TITL 20210406f in P-1 REM SHELXT solution in P-1 REM R1 0.157, Rweak 0.093, Alpha 0.062, Orientation as input REM Formula found by SHELXT: C5 N8 O1 CELL 1.54184 11.5136 14.4562 16.368 75.824 85.556 89.48 ZERR 2 0.0005 0.0005 0.0006 0.003 0.003 0.003 LATT 1 SFAC C H N O UNIT 120 100 20 8 L.S. 4 PLAN 4 CONF MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.020800 5.357900 FVAR 0.34439 O4 4 0.592641 0.919250 0.388831 11.00000 0.03141 0.02426 = 0.03840 -0.00565 -0.00496 -0.00169 AFIX 147 H4 2 0.640081 0.958667 0.394650 11.00000 -1.50000 AFIX 0 O2 4 0.906022 1.355952 0.612988 11.00000 0.03341 0.03209 = 0.03796 -0.01744 -0.00438 0.00249 AFIX 147 H2 2 0.852748 1.394059 0.612564 11.00000 -1.50000 AFIX 0 O3 4 0.795856 0.527826 0.592104 11.00000 0.03093 0.02975 = 0.04001 -0.00720 0.00184 -0.00120 O1 4 0.699059 1.061275 0.432450 11.00000 0.02730 0.03416 = 0.05148 -0.02040 0.00098 -0.00273 N5 3 0.625022 0.404602 0.666542 11.00000 0.03583 0.02412 = 0.02786 -0.00571 -0.00067 -0.00192 N1 3 0.887433 1.057642 0.382736 11.00000 0.02550 0.02683 = 0.03962 -0.01603 0.00021 -0.00160 AFIX 43 H1 2 0.956326 1.081922 0.377545 11.00000 -1.20000 AFIX 0 N4 3 0.602932 0.496665 0.622759 11.00000 0.03144 0.02349 = 0.03193 -0.00574 0.00127 -0.00019 AFIX 43 H4A 2 0.532742 0.517394 0.619956 11.00000 -1.20000 AFIX 0 N2 3 0.863389 0.986029 0.343292 11.00000 0.03073 0.02471 = 0.03659 -0.01412 -0.00128 0.00013 N3 3 0.941868 0.651295 0.147499 11.00000 0.03480 0.04002 = 0.04621 -0.02592 0.00289 -0.00140 N6 3 0.569855 -0.033611 0.877272 11.00000 0.03510 0.03420 = 0.04438 0.00331 -0.00671 -0.00171 N10 3 0.340575 0.520816 0.611913 11.00000 0.03477 0.04096 = 0.04307 -0.00837 0.00108 -0.00050 N7 3 1.149892 1.091184 0.359723 11.00000 0.03449 0.04696 = 0.04939 -0.02095 -0.00071 -0.00038 C27 1 0.663265 0.649491 0.534208 11.00000 0.02706 0.02692 = 0.02721 -0.00844 0.00295 -0.00146 C33 1 0.693324 0.553338 0.584557 11.00000 0.02934 0.02651 = 0.02918 -0.01129 0.00275 -0.00174 C1 1 0.833822 1.159087 0.476591 11.00000 0.02620 0.02592 = 0.03298 -0.01033 0.00196 -0.00151 C30 1 0.617244 0.832580 0.437686 11.00000 0.02877 0.02432 = 0.02729 -0.00747 0.00319 -0.00022 C28 1 0.567410 0.666017 0.485588 11.00000 0.02939 0.02748 = 0.03331 -0.01176 0.00351 -0.00550 AFIX 43 H28 2 0.517637 0.615647 0.485765 11.00000 -1.20000 AFIX 0 C9 1 0.933212 0.895618 0.245878 11.00000 0.02902 0.03061 = 0.03095 -0.01192 -0.00246 0.00207 C7 1 0.800773 1.088391 0.429315 11.00000 0.03046 0.02383 = 0.03642 -0.00961 -0.00038 0.00117 C32 1 0.735486 0.726372 0.533109 11.00000 0.02836 0.02895 = 0.03444 -0.00670 -0.00397 -0.00080 AFIX 43 H32 2 0.800458 0.716302 0.564451 11.00000 -1.20000 AFIX 0 C4 1 0.879173 1.292197 0.568392 11.00000 0.03201 0.02527 = 0.02704 -0.00810 0.00184 -0.00148 C31 1 0.713265 0.817216 0.486727 11.00000 0.03211 0.02629 = 0.03319 -0.00765 -0.00073 -0.00607 AFIX 43 H31 2 0.761688 0.867902 0.488005 11.00000 -1.20000 AFIX 0 C12 1 0.939296 0.733850 0.179234 11.00000 0.03238 0.03290 = 0.03283 -0.01631 -0.00105 -0.00055 C35 1 0.550747 0.259620 0.758447 11.00000 0.03232 0.03186 = 0.02779 -0.00595 -0.00078 -0.00601 C13 1 0.847786 0.747355 0.236929 11.00000 0.03291 0.03262 = 0.03594 -0.01534 0.00185 -0.00352 AFIX 43 H13 2 0.788368 0.701955 0.253696 11.00000 -1.20000 AFIX 0 C29 1 0.545367 0.756113 0.437191 11.00000 0.02377 0.02931 = 0.03157 -0.00902 -0.00025 -0.00218 AFIX 43 H29 2 0.482116 0.765610 0.404130 11.00000 -1.20000 AFIX 0 C40 1 0.453324 0.209093 0.801317 11.00000 0.03361 0.03281 = 0.02864 -0.00656 0.00202 -0.00191 AFIX 43 H40 2 0.382817 0.240681 0.803255 11.00000 -1.20000 AFIX 0 C8 1 0.940411 0.974980 0.285643 11.00000 0.03012 0.02913 = 0.03613 -0.01101 -0.00055 -0.00049 AFIX 43 H8 2 1.001963 1.018393 0.268914 11.00000 -1.20000 AFIX 0 C15 1 1.050122 0.609250 0.129185 11.00000 0.03631 0.03290 = 0.03367 -0.01529 0.00279 -0.00248 C14 1 0.845055 0.827124 0.268970 11.00000 0.03150 0.03600 = 0.03270 -0.01538 0.00374 0.00018 AFIX 43 H14 2 0.783281 0.835214 0.306606 11.00000 -1.20000 AFIX 0 C5 1 0.965475 1.230091 0.551653 11.00000 0.02702 0.03609 = 0.03963 -0.01565 -0.00401 0.00273 AFIX 43 H5 2 1.038749 1.232748 0.571269 11.00000 -1.20000 AFIX 0 C38 1 0.562509 0.064346 0.838458 11.00000 0.03387 0.03310 = 0.03132 -0.00201 -0.00445 -0.00234 C3 1 0.769681 1.286935 0.539966 11.00000 0.02908 0.02886 = 0.04021 -0.01548 -0.00179 0.00480 AFIX 43 H3 2 0.711431 1.328326 0.550729 11.00000 -1.20000 AFIX 0 C34 1 0.539281 0.358457 0.712796 11.00000 0.03096 0.03154 = 0.03021 -0.00870 0.00055 -0.00240 AFIX 43 H34 2 0.468370 0.388866 0.717198 11.00000 -1.20000 AFIX 0 C2 1 0.747493 1.220153 0.495712 11.00000 0.02445 0.03562 = 0.04472 -0.01622 -0.00294 0.00272 AFIX 43 H2A 2 0.673215 1.215786 0.478237 11.00000 -1.20000 AFIX 0 C6 1 0.942858 1.164095 0.505793 11.00000 0.03386 0.02962 = 0.03686 -0.01198 -0.00058 0.00786 AFIX 43 H6 2 1.001209 1.122998 0.494595 11.00000 -1.20000 AFIX 0 C39 1 0.457916 0.113546 0.841091 11.00000 0.03370 0.03434 = 0.02914 -0.00391 0.00270 -0.00557 AFIX 43 H39 2 0.391258 0.081778 0.869732 11.00000 -1.20000 AFIX 0 C10 1 1.022960 0.882537 0.187567 11.00000 0.03221 0.03240 = 0.03395 -0.01195 0.00120 -0.00427 AFIX 43 H10 2 1.082128 0.928148 0.170707 11.00000 -1.20000 AFIX 0 C36 1 0.656095 0.210312 0.757576 11.00000 0.02887 0.04027 = 0.03539 -0.00197 0.00010 -0.00588 AFIX 43 H36 2 0.723388 0.242567 0.730655 11.00000 -1.20000 AFIX 0 C21 1 0.836133 0.603502 0.141541 11.00000 0.03467 0.04051 = 0.03366 -0.01979 0.00696 -0.00569 C11 1 1.025951 0.803430 0.154317 11.00000 0.03145 0.03982 = 0.03066 -0.01559 0.00321 0.00061 AFIX 43 H11 2 1.086277 0.796723 0.115057 11.00000 -1.20000 AFIX 0 C47 1 0.472298 -0.095670 0.889159 11.00000 0.03737 0.03262 = 0.03552 -0.00670 0.00225 0.00025 C53 1 1.242081 1.062289 0.359442 11.00000 0.03413 0.03765 = 0.03596 -0.01252 0.00418 -0.00423 C59 1 0.243643 0.508906 0.608918 11.00000 0.04084 0.03820 = 0.03168 -0.00869 0.00305 -0.00180 C16 1 1.138699 0.598828 0.183082 11.00000 0.04586 0.03896 = 0.03208 -0.01682 -0.00130 -0.00033 AFIX 43 H16 2 1.129224 0.621448 0.231681 11.00000 -1.20000 AFIX 0 C20 1 1.066170 0.575235 0.056550 11.00000 0.03789 0.04786 = 0.03332 -0.01902 -0.00105 -0.00022 AFIX 43 H20 2 1.007945 0.582902 0.019176 11.00000 -1.20000 AFIX 0 C26 1 0.745756 0.652331 0.099827 11.00000 0.03929 0.03978 = 0.04602 -0.02095 0.00003 -0.00113 AFIX 43 H26 2 0.753589 0.717304 0.074908 11.00000 -1.20000 AFIX 0 C37 1 0.660682 0.115062 0.796041 11.00000 0.03114 0.03698 = 0.04016 0.00169 -0.00287 0.00126 AFIX 43 H37 2 0.731102 0.083415 0.793801 11.00000 -1.20000 AFIX 0 C41 1 0.679629 -0.070172 0.906898 11.00000 0.03808 0.04200 = 0.03305 0.00133 -0.00082 0.00096 C52 1 0.392161 -0.085888 0.827761 11.00000 0.04567 0.03551 = 0.03679 -0.00755 0.00084 0.00098 AFIX 43 H52 2 0.402973 -0.038263 0.777960 11.00000 -1.20000 AFIX 0 C48 1 0.455270 -0.167659 0.963073 11.00000 0.05438 0.03130 = 0.03637 -0.00039 -0.00003 -0.00209 AFIX 43 H48 2 0.508060 -0.175016 1.004369 11.00000 -1.20000 AFIX 0 C18 1 1.256387 0.519252 0.093861 11.00000 0.03500 0.04482 = 0.05071 -0.02340 0.00013 0.00188 AFIX 43 H18 2 1.324865 0.488430 0.082672 11.00000 -1.20000 AFIX 0 C22 1 0.823551 0.506108 0.177420 11.00000 0.05134 0.04486 = 0.03149 -0.01281 0.00332 -0.00508 AFIX 43 H22 2 0.883948 0.472483 0.205488 11.00000 -1.20000 AFIX 0 C17 1 1.241319 0.554874 0.164934 11.00000 0.04332 0.04339 = 0.04556 -0.01715 -0.00760 0.00158 AFIX 43 H17 2 1.300938 0.549220 0.201020 11.00000 -1.20000 AFIX 0 C42 1 0.735605 -0.030013 0.962021 11.00000 0.03667 0.04284 = 0.03428 0.00337 0.00096 -0.00516 AFIX 43 H42 2 0.700733 0.019638 0.981489 11.00000 -1.20000 AFIX 0 C25 1 0.643377 0.604828 0.094969 11.00000 0.03916 0.05439 = 0.05320 -0.02773 0.00035 -0.00098 AFIX 43 H25 2 0.582570 0.638412 0.067406 11.00000 -1.20000 AFIX 0 C19 1 1.168692 0.530010 0.039880 11.00000 0.04044 0.05072 = 0.04035 -0.02479 0.00480 -0.00184 AFIX 43 H19 2 1.178344 0.506667 -0.008324 11.00000 -1.20000 AFIX 0 C24 1 0.630866 0.508005 0.130722 11.00000 0.03946 0.05829 = 0.05019 -0.02618 0.00878 -0.01504 AFIX 43 H24 2 0.562154 0.476322 0.127285 11.00000 -1.20000 AFIX 0 C51 1 0.297078 -0.146572 0.840702 11.00000 0.04247 0.03963 = 0.06408 -0.01352 -0.00655 -0.00208 AFIX 43 H51 2 0.243857 -0.139334 0.799705 11.00000 -1.20000 AFIX 0 C60 1 0.119657 0.493274 0.604540 11.00000 0.03368 0.07456 = 0.04148 -0.01073 -0.00018 -0.01139 AFIX 137 H60A 2 0.108664 0.464829 0.558461 11.00000 -1.50000 H60B 2 0.080047 0.553219 0.595771 11.00000 -1.50000 H60C 2 0.088583 0.451474 0.656505 11.00000 -1.50000 AFIX 0 C46 1 0.730940 -0.145031 0.878776 11.00000 0.06002 0.05598 = 0.03964 -0.00929 -0.00700 0.01187 AFIX 43 H46 2 0.693255 -0.173652 0.842947 11.00000 -1.20000 AFIX 0 C43 1 0.843099 -0.063242 0.988361 11.00000 0.04228 0.05706 = 0.03939 0.00547 -0.00364 -0.00352 AFIX 43 H43 2 0.879806 -0.036420 1.025838 11.00000 -1.20000 AFIX 0 C54 1 1.360155 1.024992 0.360332 11.00000 0.03660 0.05637 = 0.05353 -0.01483 0.00264 0.01020 AFIX 137 H54A 2 1.408379 1.064035 0.314595 11.00000 -1.50000 H54B 2 1.358823 0.960745 0.353966 11.00000 -1.50000 H54C 2 1.391022 1.025633 0.413020 11.00000 -1.50000 AFIX 0 C23 1 0.721643 0.458981 0.171572 11.00000 0.06008 0.04593 = 0.04036 -0.01339 0.01048 -0.01598 AFIX 43 H23 2 0.714251 0.393737 0.195362 11.00000 -1.20000 AFIX 0 C49 1 0.359712 -0.228387 0.975186 11.00000 0.07098 0.03386 = 0.05399 -0.00149 0.00977 -0.00840 AFIX 43 H49 2 0.348694 -0.276482 1.024647 11.00000 -1.20000 AFIX 0 C50 1 0.280400 -0.217972 0.914103 11.00000 0.05025 0.03769 = 0.07925 -0.01019 0.00244 -0.01081 AFIX 43 H50 2 0.216315 -0.258849 0.922517 11.00000 -1.20000 AFIX 0 C58 1 0.553207 1.256472 0.327512 11.00000 0.06034 0.05672 = 0.04727 -0.01471 -0.00202 0.00116 AFIX 137 H58A 2 0.613437 1.223485 0.302495 11.00000 -1.50000 H58B 2 0.518936 1.214601 0.378367 11.00000 -1.50000 H58C 2 0.585984 1.311403 0.340698 11.00000 -1.50000 AFIX 0 C55 1 0.985930 1.295820 0.259952 11.00000 0.06975 0.04098 = 0.06264 0.00139 -0.01570 -0.01187 C44 1 0.895709 -0.136375 0.958812 11.00000 0.04182 0.07600 = 0.04552 0.00457 -0.00201 0.00929 AFIX 43 H44 2 0.968609 -0.157993 0.975402 11.00000 -1.20000 AFIX 0 C57 1 0.465087 1.286366 0.268967 11.00000 0.05612 0.04976 = 0.05544 -0.01261 -0.00392 0.00135 N9 3 0.394961 1.309447 0.222871 11.00000 0.08230 0.08161 = 0.10043 -0.01799 -0.03366 0.01143 C45 1 0.840025 -0.176823 0.905032 11.00000 0.06790 0.06973 = 0.04906 -0.01001 -0.00264 0.02990 AFIX 43 H45 2 0.875458 -0.226322 0.885653 11.00000 -1.20000 AFIX 0 N8 3 0.895895 1.265271 0.259240 11.00000 0.08955 0.06296 = 0.12037 0.01576 -0.03625 -0.02231 C56 1 1.099229 1.335309 0.261209 11.00000 0.07859 0.05430 = 0.07667 -0.01261 -0.02034 -0.00647 AFIX 137 H56A 2 1.121645 1.376761 0.206927 11.00000 -1.50000 H56B 2 1.154493 1.284663 0.273902 11.00000 -1.50000 H56C 2 1.097489 1.370972 0.303641 11.00000 -1.50000 AFIX 0 HKLF 4 REM 20210406f_a.res in P-1 REM wR2 = 0.2035, GooF = S = 1.249, Restrained GooF = 1.249 for all data REM R1 = 0.0727 for 8339 Fo > 4sig(Fo) and 0.0949 for all 10507 data REM 673 parameters refined using 0 restraints END WGHT 0.0205 5.3671 REM Highest difference peak 0.493, deepest hole -0.291, 1-sigma level 0.060 Q1 1 0.5364 0.4449 0.1253 11.00000 0.05 0.49 Q2 1 0.9196 1.2730 0.1912 11.00000 0.05 0.32 Q3 1 1.1166 0.8101 0.0688 11.00000 0.05 0.31 Q4 1 0.4053 0.5230 0.6128 11.00000 0.05 0.29 ; _shelx_res_checksum 41889 _shelx_hkl_file ; 0 0 -2 18.61 1.11 0 0 -2 21.58 1.11 0 0 3 1440.14 56.34 0 0 -3 1362.11 56.49 0 0 -3 1528.22 56.53 0 0 4 635.14 24.85 0 0 -4 683.54 25.15 0 0 5 397.01 14.85 0 0 -5 376.12 15.21 0 0 6 18.14 1.23 0 0 -6 20.87 1.45 0 0 -7 28.40 2.00 0 0 -7 31.33 2.02 0 0 7 32.45 1.78 0 0 -8 232.16 9.83 0 0 8 227.12 9.50 0 0 -9 182.59 8.19 0 0 9 183.33 7.79 0 0 -10 15.16 1.64 0 0 10 14.57 1.25 0 0 10 14.57 1.06 0 0 11 26.59 1.56 0 0 12 7.90 0.77 0 0 12 9.51 1.04 0 0 13 18.51 1.40 0 0 13 17.48 2.41 0 0 13 17.89 1.34 0 0 14 68.04 3.16 0 0 14 63.16 2.93 0 0 14 65.86 3.12 0 0 14 58.48 4.40 0 0 15 26.04 1.74 0 0 15 27.44 1.70 0 0 16 0.11 0.92 0 0 16 0.50 0.86 0 0 17 6.35 0.88 0 0 -17 5.62 0.83 0 0 -18 5.39 0.78 0 0 18 6.83 0.69 0 0 18 6.64 0.78 0 0 19 5.08 0.58 0 0 19 5.86 0.60 0 0 -19 4.50 0.60 0 -1 19 0.26 0.41 0 1 -19 0.34 0.43 0 1 -18 0.07 0.58 0 -1 18 0.32 0.58 0 -1 18 0.13 0.62 0 1 -17 6.17 0.88 0 -1 17 7.74 0.90 0 1 -16 -0.29 0.78 0 -1 16 0.46 0.83 0 -1 15 20.12 1.47 0 -1 15 20.88 1.53 0 -1 14 5.39 0.99 0 -1 14 5.78 1.86 0 -1 14 5.26 0.76 0 -1 14 4.91 1.03 0 -1 13 6.35 1.01 0 -1 13 8.13 1.96 0 -1 13 8.06 1.06 0 -1 13 6.57 0.79 0 -1 12 6.83 0.93 0 -1 12 6.73 0.97 0 -1 11 114.10 4.90 0 -1 11 114.24 4.91 0 -1 10 22.77 1.35 0 -1 9 158.19 6.52 0 1 -8 0.62 1.06 0 1 -8 1.03 0.94 0 -1 7 37.37 1.82 0 1 -7 36.34 2.25 0 -1 7 34.38 1.86 0 1 -7 39.18 2.23 0 -1 6 175.17 7.09 0 1 -6 173.57 7.42 0 -1 6 161.40 7.10 0 -1 5 0.02 0.70 0 1 -5 0.53 0.88 0 -1 5 0.36 0.56 0 1 -5 0.25 0.74 0 -1 4 1764.95 70.87 0 1 -4 1723.86 71.03 0 -1 4 1919.39 70.93 0 -1 4 1775.49 70.75 0 1 -4 2000.14 71.10 0 -1 3 150.86 4.80 0 1 -3 152.68 5.00 0 1 -3 138.03 4.96 0 -1 1 282.71 10.71 0 1 -1 259.87 10.63 0 -1 -1 475.51 18.68 0 -1 -2 78.07 3.29 0 -1 -3 3.42 0.87 0 1 3 5.85 0.61 0 1 4 424.29 15.19 0 -1 -4 370.96 15.06 0 1 5 63.35 2.69 0 -1 -6 74.91 3.58 0 -1 -7 1.33 0.92 0 1 8 33.70 2.00 0 -1 -8 30.34 2.14 0 1 9 36.72 2.09 0 -1 -9 27.50 2.13 0 1 10 58.03 2.70 0 1 10 57.07 2.67 0 1 10 60.76 3.12 0 -1 -10 57.23 3.38 0 1 11 0.40 0.76 0 -1 -11 0.44 1.13 0 1 11 -0.36 0.88 0 1 11 0.39 0.70 0 -1 -12 15.04 1.84 0 1 12 14.59 1.00 0 1 12 15.46 1.23 0 1 13 52.84 2.72 0 1 13 80.62 3.09 0 1 14 78.59 3.53 0 1 14 69.37 4.83 0 1 14 72.26 3.48 0 1 15 91.13 4.14 0 1 15 91.05 3.96 0 1 15 80.43 5.46 0 1 15 91.01 4.10 0 1 16 2.16 0.88 0 1 16 2.21 1.00 0 1 16 2.55 0.71 0 1 17 1.27 0.89 0 1 17 1.57 0.78 0 -1 -18 -0.02 0.63 0 1 18 0.16 0.52 0 1 18 0.25 0.65 0 1 19 4.72 0.60 0 -1 -19 4.86 0.63 0 2 -19 0.58 0.35 0 2 -18 1.71 0.57 0 -2 18 2.33 0.57 0 -2 18 2.40 0.54 0 -2 17 7.59 0.86 0 2 -17 6.20 0.79 0 -2 17 6.26 0.82 0 -2 16 38.96 1.97 0 2 -16 33.01 1.89 0 2 -15 0.16 0.83 0 -2 15 0.16 0.87 0 -2 15 -0.08 0.61 0 -2 14 0.58 0.85 0 -2 14 0.40 1.64 0 -2 14 0.28 0.64 0 -2 14 -0.02 0.95 0 -2 13 3.06 0.94 0 -2 13 2.50 1.62 0 -2 13 2.10 0.83 0 -2 12 -0.24 0.77 0 -2 12 -0.15 0.84 0 -2 11 9.14 0.97 0 -2 11 8.84 1.00 0 -2 10 150.27 6.36 0 -2 10 155.30 6.38 0 2 -9 30.40 2.26 0 -2 9 33.19 1.68 0 -2 9 31.76 1.65 0 2 -8 1.47 1.12 0 -2 8 2.68 0.79 0 2 -7 10.50 1.40 0 -2 7 11.82 1.11 0 2 -6 6.38 1.10 0 -2 6 7.71 0.98 0 2 -5 158.28 6.57 0 -2 5 143.64 6.18 0 -2 5 151.96 6.72 0 2 -4 1563.62 64.10 0 -2 4 1484.11 64.24 0 -2 3 6242.07 244.42 0 -2 2 647.75 25.69 0 -2 1 651.12 25.27 0 2 -1 631.16 25.18 0 -2 0 102.12 4.08 0 2 0 92.66 3.94 0 -2 -2 339.37 13.45 0 -2 -3 548.95 21.80 0 -2 -4 9999.00 391.19 0 -2 -5 2241.18 86.71 0 2 5 2186.51 86.46 0 2 6 100.43 3.94 0 -2 -6 88.65 3.71 0 2 7 2.98 0.64 0 -2 -8 31.66 2.16 0 -2 -9 284.66 13.13 0 2 9 332.98 13.02 0 2 10 18.18 1.22 0 2 10 19.87 1.68 0 2 10 18.20 1.22 0 -2 -10 17.74 1.84 0 2 11 33.72 1.86 0 2 11 33.99 1.69 0 2 11 33.28 2.30 0 2 11 36.94 1.87 0 -2 -11 30.78 2.55 0 2 12 69.43 3.06 0 2 12 56.69 2.84 0 -2 -12 55.38 3.81 0 2 12 68.54 3.56 0 2 12 71.21 3.06 0 2 13 2.07 0.68 0 -2 -13 0.93 1.27 0 2 13 2.62 0.94 0 2 14 9.48 0.94 0 2 14 11.23 1.20 0 2 15 0.07 0.65 0 2 15 -0.11 1.64 0 2 15 -0.12 0.94 0 2 16 5.09 0.86 0 2 16 4.32 1.07 0 2 16 5.00 0.94 0 2 17 13.53 1.23 0 2 17 13.54 1.01 0 2 17 13.46 0.98 0 2 17 12.80 1.13 0 2 18 6.19 0.80 0 2 18 5.68 0.61 0 2 18 5.13 0.87 0 2 19 2.84 0.57 0 3 -18 0.30 0.45 0 -3 18 0.85 0.49 0 -3 17 26.35 1.45 0 3 -17 25.76 1.41 0 -3 17 25.85 1.34 0 -3 16 54.17 2.50 0 -3 16 49.63 2.39 0 3 -16 49.66 2.43 0 3 -15 2.10 0.82 0 -3 15 1.60 0.86 0 -3 15 0.79 0.60 0 -3 14 52.44 2.48 0 3 -14 47.34 2.36 0 -3 13 2.07 0.89 0 -3 13 0.70 1.54 0 -3 12 6.09 0.99 0 -3 12 6.24 1.01 0 -3 11 7.99 0.95 0 3 -10 1.00 1.18 0 -3 10 0.09 0.68 0 -3 10 0.12 0.48 0 -3 9 66.35 3.14 0 3 -9 65.03 3.59 0 -3 9 62.06 2.89 0 -3 8 3.01 0.92 0 3 -8 2.32 1.20 0 -3 8 1.64 0.58 0 3 -7 1.08 1.08 0 -3 7 1.34 0.99 0 3 -6 1.08 0.99 0 -3 6 1.72 0.59 0 -3 6 1.56 0.97 0 -3 6 1.00 1.06 0 3 -5 18.44 1.57 0 -3 5 19.88 1.27 0 -3 5 21.08 1.67 0 -3 5 21.11 1.68 0 -3 4 180.70 7.72 0 -3 4 178.25 7.68 0 -3 3 1262.85 9.44 0 -3 3 36.81 6.09 0 -3 2 1490.32 58.84 0 3 -2 1494.85 58.70 0 -3 1 221.46 9.18 0 3 -1 224.53 9.04 0 3 0 478.07 18.95 0 -3 -1 26.10 1.45 0 3 1 23.99 1.47 0 -3 -2 27.28 1.59 0 -3 -4 1327.17 48.96 0 -3 -4 1214.14 48.59 0 -3 -5 858.87 34.16 0 -3 -6 18.97 1.64 0 3 6 19.47 1.29 0 3 7 98.03 3.80 0 -3 -7 99.54 4.27 0 3 8 37.87 1.96 0 -3 -9 163.37 7.50 0 3 10 247.61 10.21 0 -3 -10 234.00 11.02 0 3 11 91.19 3.77 0 3 11 78.98 3.64 0 -3 -11 76.47 4.59 0 3 11 93.54 4.47 0 3 12 137.97 6.13 0 -3 -12 134.22 7.20 0 3 12 151.67 6.97 0 3 13 28.09 1.74 0 3 13 26.91 1.54 0 3 14 -0.02 0.73 0 3 14 0.83 0.92 0 -3 -14 1.28 1.44 0 3 15 19.03 1.33 0 3 15 22.44 1.59 0 3 16 18.13 1.26 0 3 16 20.54 1.45 0 3 16 20.94 1.25 0 3 16 22.45 1.58 0 3 17 2.12 0.83 0 3 17 2.75 0.76 0 3 17 1.80 0.60 0 3 17 1.69 0.93 0 3 18 2.87 0.83 0 3 18 3.32 0.73 0 3 18 3.21 0.66 0 3 19 1.02 0.65 0 3 19 0.38 0.52 0 -3 -20 2.36 0.41 0 4 -18 1.06 0.37 0 4 -17 4.57 0.63 0 -4 17 5.25 0.70 0 -4 16 2.13 0.65 0 -4 16 2.39 0.77 0 4 -16 1.92 0.67 0 -4 15 5.44 0.93 0 4 -15 3.98 0.79 0 -4 15 4.08 0.82 0 -4 15 3.49 0.65 0 4 -14 12.05 1.12 0 -4 14 11.72 1.21 0 -4 13 4.85 1.79 0 4 -13 4.86 0.90 0 4 -12 61.29 2.92 0 4 -11 11.03 1.01 0 -4 11 9.78 0.85 0 -4 10 0.53 0.66 0 -4 10 0.39 0.54 0 -4 9 50.68 2.29 0 4 -9 50.50 3.02 0 -4 9 52.46 2.67 0 -4 9 46.11 2.13 0 -4 8 29.81 2.03 0 4 -8 33.58 2.34 0 -4 8 29.94 1.61 0 -4 7 3.75 1.16 0 4 -7 3.00 1.22 0 -4 7 2.15 0.60 0 4 -6 231.17 9.81 0 -4 6 214.41 9.40 0 -4 6 217.27 10.00 0 -4 5 281.46 11.91 0 -4 5 266.94 12.28 0 -4 4 39.70 2.53 0 -4 4 55.12 2.98 0 -4 3 123.58 3.54 0 -4 3 15.16 3.16 0 -4 2 0.47 0.84 0 4 -2 0.24 0.88 0 -4 1 11.26 1.22 0 4 -1 13.40 1.18 0 -4 0 250.24 10.27 0 4 0 253.22 10.23 0 -4 -1 1591.24 62.17 0 4 1 1572.41 62.19 0 4 2 21.45 1.57 0 -4 -3 717.37 28.39 0 -4 -4 -1.30 0.85 0 -4 -5 81.62 3.90 0 -4 -5 79.84 3.37 0 -4 -6 161.61 6.92 0 4 6 150.82 6.63 0 4 7 5.29 1.09 0 -4 -7 4.03 1.30 0 -4 -8 59.47 3.47 0 4 8 65.05 3.08 0 4 9 28.65 1.74 0 4 10 13.96 1.06 0 -4 -10 11.30 1.63 0 4 11 52.23 2.52 0 4 11 52.79 2.42 0 4 11 53.79 3.22 0 -4 -11 45.83 3.33 0 4 12 52.09 2.55 0 4 12 52.00 2.43 0 4 12 48.47 3.21 0 -4 -12 46.15 3.41 0 4 13 49.11 2.47 0 4 13 45.14 2.29 0 4 13 47.18 3.12 0 -4 -13 42.93 3.36 0 4 14 3.21 1.07 0 4 14 3.95 0.87 0 -4 -14 4.13 1.60 0 4 15 1.73 0.83 0 -4 -15 1.51 1.47 0 4 16 0.39 0.75 0 4 17 1.97 0.82 0 4 17 2.39 0.83 0 4 18 12.23 0.98 0 4 18 11.41 0.97 0 4 19 18.39 1.02 0 -4 -20 1.47 0.40 0 5 -17 2.10 0.48 0 5 -17 0.34 0.54 0 5 -16 0.46 0.58 0 5 -15 16.86 1.16 0 -5 15 18.23 1.10 0 -5 15 18.74 1.26 0 -5 14 11.23 1.01 0 5 -14 11.80 1.06 0 -5 13 8.30 0.99 0 5 -13 9.50 1.00 0 -5 12 2.95 0.89 0 5 -12 3.38 0.80 0 -5 11 0.33 0.58 0 -5 11 0.49 0.75 0 5 -11 0.52 0.73 0 5 -10 9.29 0.95 0 -5 10 10.20 0.99 0 -5 10 9.17 0.83 0 5 -9 3.37 0.74 0 -5 9 3.52 1.14 0 -5 9 2.85 0.60 0 -5 9 3.62 0.82 0 5 -8 1.05 1.16 0 5 -8 0.02 0.57 0 -5 8 1.16 1.14 0 -5 8 0.67 0.55 0 -5 8 -0.41 0.75 0 5 -7 124.85 5.24 0 -5 7 142.12 5.98 0 5 -7 137.11 6.04 0 -5 7 120.78 5.28 0 -5 7 122.09 6.22 0 -5 6 90.50 4.06 0 5 -6 104.65 4.81 0 -5 6 98.34 4.39 0 -5 6 94.64 4.93 0 -5 6 107.67 4.82 0 -5 5 631.96 27.60 0 -5 5 668.90 28.03 0 -5 4 78.90 4.37 0 -5 4 105.08 4.69 0 -5 3 296.59 10.73 0 -5 3 200.36 10.72 0 5 -2 87.10 3.94 0 -5 2 81.11 4.10 0 5 -1 563.77 21.87 0 -5 1 521.18 22.08 0 5 0 426.08 16.56 0 -5 0 395.54 16.58 0 5 1 13.39 1.28 0 -5 -1 13.20 1.30 0 5 2 674.27 26.83 0 -5 -3 198.99 4.76 0 5 3 196.55 4.93 0 -5 -4 109.56 3.52 0 -5 -4 43.69 3.30 0 -5 -5 312.69 12.55 0 -5 -6 322.51 10.45 0 -5 -6 221.52 9.54 0 -5 -7 131.34 6.23 0 5 7 133.43 5.89 0 5 8 94.64 4.27 0 -5 -8 91.95 4.67 0 -5 -8 86.48 4.08 0 5 9 112.85 5.18 0 -5 -9 118.00 5.72 0 5 10 1.13 0.63 0 5 11 141.02 5.04 0 5 11 140.63 5.12 0 5 12 0.93 0.90 0 5 12 1.12 0.73 0 5 12 2.40 1.36 0 -5 -12 2.12 1.34 0 5 13 30.55 1.85 0 5 13 30.97 1.72 0 5 13 30.41 2.55 0 5 14 82.69 3.75 0 5 14 79.34 3.64 0 5 14 82.51 4.56 0 -5 -14 73.23 4.85 0 5 15 12.30 1.31 0 5 15 11.00 1.13 0 5 16 16.30 1.27 0 5 17 23.59 1.43 0 5 18 6.79 0.82 0 5 18 8.14 0.88 0 5 19 15.97 0.98 0 -5 -20 1.56 0.39 0 6 -16 12.86 0.84 0 6 -15 0.08 0.61 0 -6 15 0.30 0.50 0 6 -14 14.71 1.11 0 -6 14 14.59 1.02 0 -6 13 3.44 0.79 0 6 -13 3.72 0.79 0 -6 12 2.75 0.84 0 -6 12 5.07 0.88 0 6 -12 3.16 0.84 0 -6 11 6.17 0.94 0 6 -11 5.56 0.88 0 -6 11 5.49 0.89 0 -6 11 5.36 0.72 0 6 -10 40.62 2.05 0 -6 10 38.06 2.01 0 -6 10 35.83 1.93 0 -6 9 60.19 2.93 0 -6 9 61.84 2.88 0 -6 9 62.69 3.09 0 6 -9 67.18 3.01 0 -6 9 64.22 2.98 0 -6 8 2.14 0.74 0 -6 8 2.45 0.69 0 6 -8 1.64 1.20 0 6 -8 2.23 0.65 0 -6 8 1.80 1.35 0 -6 8 1.65 0.71 0 -6 8 1.80 0.90 0 -6 7 22.39 2.26 0 -6 7 22.66 1.30 0 -6 7 22.16 1.34 0 6 -7 22.20 1.29 0 6 -7 23.91 2.08 0 -6 7 22.11 2.08 0 -6 7 20.73 1.27 0 -6 7 25.05 1.47 0 -6 6 54.30 3.42 0 -6 6 53.68 2.51 0 -6 6 56.78 2.45 0 6 -6 56.26 2.45 0 -6 6 50.78 2.57 0 -6 6 48.46 2.40 0 -6 6 53.19 2.89 0 6 -6 61.73 3.33 0 -6 5 19.76 1.23 0 -6 5 26.76 1.88 0 -6 5 22.71 2.02 0 -6 5 23.90 2.20 0 -6 4 16.74 1.71 0 -6 4 18.74 2.11 0 -6 3 34.99 2.54 0 -6 3 55.30 3.23 0 6 -2 258.08 10.55 0 -6 2 242.94 10.79 0 6 -1 410.62 9.29 0 -6 1 379.61 9.40 0 6 0 2.09 1.07 0 -6 0 2.54 1.16 0 6 1 108.97 3.96 0 -6 -1 110.16 4.00 0 6 2 27.86 1.75 0 -6 -2 11.93 2.19 0 -6 -3 24.95 1.66 0 6 3 24.04 1.68 0 -6 -4 2.51 1.20 0 -6 -4 3.24 1.24 0 6 4 3.63 1.15 0 -6 -5 345.07 13.94 0 -6 -6 49.44 2.36 0 -6 -6 47.43 2.99 0 -6 -7 106.42 5.14 0 6 7 98.16 4.79 0 -6 -8 429.44 17.78 0 6 8 444.15 17.90 0 -6 -8 442.62 18.33 0 6 9 151.83 6.69 0 -6 -9 144.30 7.12 0 6 10 37.46 2.32 0 6 11 4.26 0.84 0 6 12 148.97 7.09 0 6 12 149.94 6.01 0 6 12 140.48 6.06 0 6 12 137.84 5.95 0 -6 -12 127.06 7.17 0 6 13 1.61 1.43 0 6 13 0.40 0.83 0 6 13 0.59 0.99 0 6 13 1.10 0.66 0 -6 -13 0.46 1.49 0 6 14 14.94 1.38 0 6 14 16.74 1.30 0 6 14 13.26 1.90 0 -6 -14 11.73 2.16 0 6 15 34.47 2.00 0 6 15 33.25 1.89 0 6 16 7.76 1.04 0 6 17 42.94 2.15 0 6 18 1.73 0.76 0 6 18 1.84 0.66 0 6 19 1.66 0.59 0 7 -15 1.62 0.52 0 -7 15 1.01 0.41 0 7 -14 0.59 0.62 0 7 -13 24.81 1.47 0 7 -12 -0.10 0.75 0 -7 12 0.55 0.72 0 -7 12 0.21 0.83 0 7 -11 6.57 0.94 0 -7 11 7.20 1.01 0 -7 11 8.43 2.41 0 -7 11 5.31 0.86 0 -7 11 5.54 0.75 0 -7 10 21.52 1.38 0 -7 10 24.80 1.66 0 7 -10 24.39 1.50 0 -7 10 25.46 3.00 0 -7 10 23.36 1.46 0 -7 9 13.28 1.07 0 -7 9 15.68 2.59 0 -7 9 14.89 1.11 0 -7 9 15.22 1.28 0 -7 9 10.19 1.73 0 7 -9 14.74 1.15 0 -7 9 14.64 1.13 0 -7 9 18.69 1.38 0 -7 8 41.00 2.02 0 -7 8 37.31 2.13 0 7 -8 37.72 2.00 0 -7 8 43.24 2.96 0 -7 8 36.29 1.96 0 -7 7 19.49 2.21 0 -7 7 16.51 1.27 0 -7 7 19.58 1.24 0 7 -7 17.80 1.19 0 7 -7 18.02 1.97 0 -7 7 23.67 2.25 0 -7 7 15.77 1.16 0 -7 7 25.15 1.47 0 -7 6 131.78 6.70 0 -7 6 123.44 5.55 0 -7 6 133.30 5.49 0 7 -6 129.37 5.49 0 7 -6 141.10 6.49 0 -7 6 164.40 6.63 0 -7 6 117.54 5.98 0 -7 6 121.34 5.43 0 -7 6 156.29 5.68 0 -7 5 71.27 4.07 0 7 -5 71.91 2.96 0 -7 5 71.20 2.99 0 -7 5 62.60 3.01 0 -7 5 80.17 4.11 0 -7 5 59.74 2.90 0 -7 5 66.75 3.67 0 -7 5 67.85 3.11 0 7 -4 60.39 2.63 0 -7 4 57.18 3.62 0 -7 4 55.89 2.69 0 -7 3 5.13 1.44 0 -7 3 6.33 1.30 0 7 -2 19.75 1.67 0 -7 2 17.55 1.82 0 7 -1 524.39 20.81 0 -7 1 561.05 21.26 0 7 0 513.35 19.08 0 -7 0 470.21 19.10 0 7 1 133.85 5.44 0 -7 -1 123.00 5.44 0 7 2 121.36 5.11 0 -7 -2 93.63 5.36 0 -7 -3 35.51 2.30 0 7 3 30.60 2.23 0 -7 -4 1392.09 56.24 0 -7 -4 1438.96 56.42 0 7 4 1454.61 56.48 0 -7 -5 148.94 6.50 0 7 5 151.85 6.76 0 -7 -6 19.52 1.95 0 -7 -6 18.80 1.39 0 -7 -7 93.87 4.90 0 7 8 232.71 10.24 0 -7 -8 246.85 10.24 0 -7 -8 235.34 10.67 0 7 9 59.55 2.70 0 7 9 64.39 3.36 0 -7 -9 56.85 3.15 0 -7 -9 62.13 3.81 0 -7 -10 224.39 11.07 0 7 10 247.83 10.60 0 7 10 250.70 9.99 0 7 11 5.12 0.96 0 7 11 7.24 0.89 0 7 12 30.78 1.76 0 -7 -12 25.99 2.71 0 7 12 27.91 1.80 0 7 13 118.12 6.40 0 7 13 117.80 5.38 0 -7 -13 104.43 6.52 0 7 14 -0.08 1.33 0 7 14 0.61 1.05 0 7 14 -0.68 0.89 0 7 14 0.89 0.67 0 -7 -14 1.50 1.65 0 7 15 90.59 4.02 0 7 15 87.05 4.06 0 7 16 7.76 1.06 0 7 16 8.69 1.14 0 7 17 13.39 1.14 0 7 18 32.82 1.66 0 7 18 30.05 1.67 0 7 19 20.18 1.15 0 8 -15 0.23 0.35 0 -8 14 5.98 0.64 0 8 -14 7.76 0.69 0 8 -13 -0.18 0.61 0 -8 13 0.64 0.67 0 -8 12 46.37 2.13 0 8 -12 37.62 2.06 0 -8 11 9.68 1.08 0 8 -11 8.19 0.94 0 -8 11 8.47 0.88 0 -8 10 1.37 1.00 0 -8 10 1.76 2.06 0 8 -10 1.48 0.74 0 -8 10 1.20 0.74 0 -8 10 1.69 0.68 0 -8 9 40.39 2.19 0 8 -9 46.38 2.28 0 -8 9 43.74 2.21 0 -8 9 42.16 2.20 0 -8 8 3.89 1.68 0 -8 8 5.74 2.15 0 -8 8 3.05 0.93 0 -8 8 2.64 0.91 0 8 -8 3.09 0.80 0 -8 8 2.80 1.61 0 -8 8 3.73 0.79 0 -8 8 4.55 1.10 0 -8 7 12.69 2.35 0 -8 7 11.03 2.05 0 -8 7 11.97 1.13 0 8 -7 11.00 0.95 0 8 -7 10.05 1.75 0 -8 7 11.02 1.98 0 -8 7 9.60 0.98 0 -8 7 15.35 1.36 0 -8 6 8.60 1.97 0 -8 6 9.61 1.80 0 -8 6 7.67 1.02 0 8 -6 7.42 0.81 0 8 -6 7.44 1.57 0 -8 6 9.56 1.86 0 -8 6 6.01 1.30 0 -8 6 6.47 0.83 0 -8 6 11.75 1.22 0 -8 5 10.12 1.96 0 8 -5 7.42 0.77 0 -8 5 7.95 0.97 0 -8 5 9.33 1.85 0 -8 5 6.20 1.57 0 -8 5 6.55 0.81 0 -8 5 9.37 1.17 0 -8 4 7.45 1.74 0 8 -4 6.51 0.73 0 -8 4 7.41 0.96 0 -8 4 8.94 1.78 0 -8 4 5.60 0.79 0 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9.98 1.04 0 8 18 9.54 0.91 0 8 18 9.71 0.92 0 8 19 12.76 0.86 0 -9 14 2.31 0.38 0 9 -13 0.03 0.48 0 -9 13 -0.18 0.57 0 9 -12 10.01 0.89 0 -9 12 12.62 1.05 0 -9 11 1.53 0.91 0 9 -11 0.84 0.67 0 9 -10 1.11 0.74 0 -9 10 1.66 0.63 0 -9 10 1.06 0.97 0 -9 9 25.74 1.51 0 9 -9 26.89 1.54 0 -9 9 30.94 1.77 0 -9 8 3.20 2.08 0 -9 8 4.80 1.68 0 9 -8 2.68 0.80 0 -9 8 2.90 0.99 0 -9 8 2.86 0.77 0 -9 8 2.23 1.16 0 -9 7 3.64 2.13 0 -9 7 2.24 1.02 0 -9 7 2.12 1.66 0 9 -7 3.86 0.81 0 -9 7 3.07 0.78 0 -9 7 4.22 1.16 0 -9 6 10.42 2.18 0 -9 6 9.85 1.16 0 9 -6 9.37 0.95 0 -9 6 9.70 2.04 0 -9 6 14.14 1.36 0 -9 6 8.44 0.95 0 9 -6 9.42 1.72 0 -9 5 1.90 1.69 0 9 -5 1.39 0.66 0 -9 5 1.32 0.66 0 -9 5 2.68 1.72 0 -9 5 1.10 0.93 0 -9 5 1.82 1.32 0 -9 5 2.51 1.12 0 -9 4 5.02 1.80 0 -9 4 3.89 0.79 0 9 -4 2.22 0.67 0 -9 4 4.31 0.95 0 -9 4 3.03 1.61 0 -9 4 4.31 1.75 0 -9 3 9.61 1.19 0 -9 3 11.09 2.06 0 -9 3 11.13 1.00 0 9 -3 6.63 0.81 0 -9 3 7.19 1.78 0 -9 2 22.71 1.48 0 9 -2 24.47 1.38 0 -9 2 27.37 2.67 0 -9 2 27.74 1.66 0 -9 2 26.87 2.38 0 -9 1 9.99 1.98 0 -9 1 11.01 1.07 0 9 -1 12.95 1.57 0 -9 1 9.69 1.09 0 -9 1 13.14 1.74 0 9 0 188.10 7.69 0 -9 0 175.01 7.74 0 -9 0 209.20 8.14 0 -9 0 154.73 6.87 0 9 1 48.94 3.17 0 -9 -1 51.02 3.52 0 9 2 24.89 2.03 0 -9 -2 28.31 2.44 0 -9 -3 61.90 2.93 0 -9 -3 74.39 3.84 0 9 3 73.99 3.68 0 -9 -3 63.34 3.48 0 9 4 114.39 5.26 0 -9 -4 94.89 4.43 0 9 5 18.80 1.90 0 -9 -5 14.10 1.14 0 -9 -5 16.94 1.71 0 9 6 3.12 1.35 0 -9 -6 2.46 1.07 0 -9 -6 1.70 0.83 0 -9 -7 74.83 3.38 0 9 7 79.55 3.40 0 9 7 77.87 4.31 0 -9 -7 78.85 4.60 0 9 8 68.61 3.91 0 9 8 68.35 3.07 0 9 8 76.23 4.11 0 -9 -8 70.47 3.01 0 -9 -8 61.79 4.04 0 -9 -8 68.40 4.34 0 9 9 4.13 1.53 0 9 9 4.28 0.77 0 9 9 5.02 1.33 0 -9 -9 4.71 1.46 0 -9 -9 6.00 1.79 0 -9 -10 1.63 1.60 0 9 10 0.63 1.19 0 9 10 -0.14 1.42 0 9 10 1.28 0.76 0 9 11 22.33 2.36 0 9 11 21.88 1.41 0 -9 -11 21.39 2.61 0 9 11 17.61 1.56 0 9 12 138.99 5.95 0 9 12 135.64 5.76 0 9 12 122.69 6.77 0 9 13 23.96 2.53 0 9 13 23.95 1.72 0 9 13 27.16 1.69 0 9 13 22.92 2.48 0 -9 -13 22.04 2.72 0 9 14 61.92 4.17 0 9 14 71.25 3.23 0 9 14 74.07 3.16 0 9 14 59.81 3.22 0 9 15 -0.39 0.67 0 9 15 0.10 0.94 0 9 16 33.64 1.87 0 9 17 8.90 0.98 0 9 18 1.15 0.64 0 9 18 1.97 0.71 0 9 19 3.83 0.55 0 9 19 3.15 0.53 0 9 19 2.36 0.54 0 -10 13 3.13 0.45 0 -10 12 0.14 0.69 0 -10 11 4.78 0.93 0 10 -11 4.17 0.67 0 -10 10 3.99 0.63 0 10 -10 3.46 0.73 0 -10 9 11.13 0.97 0 10 -9 13.55 1.06 0 -10 8 4.49 1.03 0 10 -8 4.71 0.83 0 -10 8 3.10 0.78 0 -10 8 5.82 1.18 0 -10 7 18.38 2.41 0 10 -7 21.49 1.40 0 -10 7 20.64 1.57 0 -10 7 17.72 2.71 0 10 -6 0.76 0.73 0 -10 6 0.73 1.69 0 -10 6 1.16 1.07 0 -10 6 1.01 1.16 0 -10 6 0.56 1.90 0 -10 5 0.70 1.74 0 10 -5 0.28 0.71 0 -10 5 0.56 0.71 0 -10 5 0.96 1.76 0 -10 5 1.57 1.07 0 -10 5 0.89 1.39 0 -10 5 0.18 1.16 0 -10 4 1.04 0.80 0 -10 4 3.12 1.83 0 10 -4 2.23 0.70 0 -10 4 2.34 1.05 0 -10 4 1.03 1.61 0 -10 4 1.88 1.77 0 -10 3 2.03 0.87 0 -10 3 0.51 1.05 0 -10 3 3.58 1.89 0 -10 3 -0.15 1.58 0 -10 2 1.03 1.48 0 -10 2 7.97 1.03 0 -10 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0.95 0 -11 3 4.26 1.17 0 -11 3 2.73 1.77 0 -11 3 0.32 1.62 0 -11 2 30.46 1.90 0 -11 2 25.27 2.94 0 -11 2 29.49 1.75 0 -11 2 25.37 2.86 0 -11 1 82.51 3.87 0 -11 1 69.30 5.01 0 -11 1 98.97 3.95 0 -11 1 90.88 5.15 0 -11 1 83.05 3.81 0 -11 0 10.65 1.17 0 -11 0 13.12 2.41 0 -11 0 12.84 1.18 0 -11 0 12.55 1.23 0 -11 0 11.58 2.12 0 -11 -1 0.55 0.89 0 -11 -1 0.46 1.11 0 -11 -1 1.82 1.73 0 -11 -1 4.74 2.19 0 -11 -1 1.06 0.81 0 -11 -2 1.99 1.61 0 11 2 1.39 1.29 0 -11 -2 2.24 0.89 0 -11 -2 1.32 0.76 0 11 3 -0.12 1.19 0 -11 -3 0.43 0.79 0 -11 -3 -0.72 1.16 0 -11 -3 1.56 1.50 0 11 4 6.26 1.48 0 -11 -4 6.49 0.89 0 -11 -4 7.03 1.60 0 -11 -4 7.35 1.24 0 11 5 8.46 1.61 0 -11 -5 6.88 1.52 0 -11 -5 8.69 1.18 0 -11 -5 9.78 2.26 0 -11 -5 7.61 0.85 0 -11 -6 31.87 1.72 0 11 6 23.17 2.31 0 -11 -6 29.97 3.00 0 11 6 22.98 2.40 0 11 7 91.97 5.16 0 11 7 94.64 5.16 0 11 7 94.66 4.16 0 -11 -7 104.37 4.21 0 -11 -7 93.93 5.56 0 -11 -7 87.69 5.52 0 11 8 24.44 2.41 0 11 8 28.02 2.51 0 11 8 27.93 1.54 0 -11 -8 29.57 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39.20 2.01 -2 7 13 40.42 2.20 -2 7 13 39.46 3.13 -2 7 13 32.12 2.92 -2 7 13 37.82 2.10 -2 7 13 37.57 2.03 -2 7 13 38.94 1.92 2 -7 -13 29.43 2.98 -2 7 12 3.83 1.00 -2 7 12 2.69 1.50 -2 7 12 3.07 0.92 -2 7 12 1.92 1.51 -2 7 12 3.04 0.88 -2 7 12 2.25 0.69 -2 7 12 2.44 0.83 -2 7 11 43.16 2.18 -2 7 11 41.29 3.10 -2 7 11 35.44 2.62 -2 7 11 34.94 2.93 -2 7 11 37.52 2.05 -2 7 11 40.28 1.97 -2 7 11 44.38 2.13 -2 7 10 30.65 1.79 -2 7 10 29.56 2.61 -2 7 10 27.16 2.32 -2 7 10 28.96 1.58 2 -7 -10 28.34 2.65 -2 7 9 103.75 4.14 -2 7 9 88.88 4.02 -2 7 9 95.79 5.04 -2 7 9 94.19 4.84 -2 7 9 89.40 3.96 2 -7 -9 92.47 5.04 -2 7 8 5.87 1.37 2 -7 -8 4.04 1.51 -2 7 8 4.67 0.88 -2 7 8 4.13 1.51 -2 7 8 4.09 0.68 -2 7 7 7.61 1.50 -2 7 7 7.13 1.48 2 -7 -7 7.60 1.61 -2 7 6 291.23 12.24 -2 7 6 280.85 12.26 -2 7 5 27.28 2.18 -2 7 5 29.23 2.23 -2 7 4 0.44 1.29 -2 7 4 1.53 1.35 -2 7 3 262.99 11.20 -2 7 3 265.93 11.26 -2 7 2 9.42 1.53 -2 7 1 30.02 2.18 -2 7 1 26.18 2.02 2 -7 -1 28.92 1.74 -2 7 0 17.65 1.80 -2 7 0 15.17 1.55 -2 7 0 14.30 1.06 2 -7 0 15.00 1.40 -2 7 -1 152.92 6.78 -2 7 -1 149.15 6.33 -2 7 -2 0.82 1.32 -2 7 -2 1.33 0.89 -2 7 -3 50.64 2.25 -2 7 -3 44.36 2.54 -2 7 -4 2.95 0.75 2 -7 4 3.66 1.27 2 -7 4 3.72 0.60 -2 7 -4 3.52 0.64 -2 7 -5 0.64 0.60 -2 7 -5 1.28 0.60 2 -7 5 0.07 1.15 2 -7 5 0.48 0.53 -2 7 -6 137.03 5.66 -2 7 -6 148.26 6.86 2 -7 6 130.14 6.76 2 -7 6 125.48 5.64 2 -7 7 -0.04 0.63 -2 7 -7 0.44 1.52 -2 7 -7 0.34 0.69 2 -7 7 -0.94 1.80 2 -7 7 -0.08 1.17 2 -7 7 2.89 1.19 2 -7 8 13.84 1.16 2 -7 8 14.11 1.12 -2 7 -8 16.08 1.17 2 -7 8 12.51 1.99 -2 7 -8 16.44 2.17 2 -7 8 12.88 2.01 2 -7 8 13.45 1.49 2 -7 9 0.80 0.77 2 -7 9 0.18 0.71 -2 7 -9 0.25 1.54 -2 7 -9 0.64 0.78 2 -7 9 1.01 1.32 2 -7 9 0.27 1.45 2 -7 9 0.48 1.14 2 -7 10 25.99 1.60 -2 7 -10 22.20 2.50 2 -7 10 24.26 2.65 -2 7 -10 26.05 1.56 2 -7 10 21.16 1.68 -2 7 -11 34.64 1.91 2 -7 11 31.64 1.92 2 -7 11 36.31 1.98 -2 7 -12 56.58 2.71 2 -7 12 58.08 2.76 2 -7 12 54.18 2.60 2 -7 13 2.97 0.85 -2 7 -13 2.32 0.79 -2 7 -14 3.69 0.73 -2 7 -15 1.84 0.58 -2 7 -16 0.20 0.51 -2 7 -16 3.63 0.46 -2 6 19 0.72 0.52 -2 6 18 66.06 2.80 -2 6 18 57.38 2.75 -2 6 17 6.27 0.95 -2 6 17 5.21 0.89 -2 6 17 4.94 0.83 -2 6 16 2.67 0.91 -2 6 16 2.54 0.97 -2 6 16 1.62 0.75 -2 6 16 2.41 0.86 -2 6 16 2.70 0.66 -2 6 15 1.58 0.89 -2 6 15 0.70 0.66 -2 6 15 0.40 0.92 -2 6 14 237.91 10.17 -2 6 14 261.69 10.23 -2 6 14 246.14 10.10 -2 6 14 266.40 10.31 -2 6 14 250.48 11.41 -2 6 13 41.17 2.00 -2 6 13 40.63 2.20 -2 6 13 37.43 3.10 -2 6 13 39.69 2.12 -2 6 13 37.87 2.09 -2 6 13 38.71 1.98 2 -6 -13 34.51 3.08 -2 6 12 4.50 0.98 -2 6 12 4.58 1.58 -2 6 12 3.84 0.86 -2 6 12 4.59 0.90 -2 6 12 4.07 0.72 -2 6 12 4.52 0.81 -2 6 11 45.29 2.23 -2 6 11 41.01 3.08 -2 6 11 39.34 2.12 -2 6 11 40.96 2.13 -2 6 11 41.35 2.02 -2 6 11 43.97 2.13 -2 6 10 7.86 1.36 -2 6 10 7.71 0.94 -2 6 10 8.94 1.66 -2 6 10 8.27 0.87 -2 6 10 8.31 0.90 -2 6 10 7.34 0.77 -2 6 10 9.37 0.93 -2 6 9 37.35 2.81 -2 6 9 39.44 2.63 -2 6 9 38.45 2.05 -2 6 9 43.65 2.03 2 -6 -9 37.09 2.80 2 -6 -8 15.13 1.84 -2 6 8 14.76 1.74 2 -6 -7 53.90 3.24 -2 6 7 52.94 3.10 2 -6 -6 3.77 1.35 -2 6 6 3.83 1.29 -2 6 6 3.98 1.33 -2 6 5 64.03 3.40 -2 6 5 61.73 3.43 -2 6 4 699.32 28.58 -2 6 4 724.17 28.63 -2 6 3 5.50 1.33 -2 6 3 3.75 1.28 -2 6 2 70.27 3.60 2 -6 -1 4.84 0.86 -2 6 1 4.06 1.20 -2 6 1 4.21 1.28 -2 6 0 87.94 4.37 -2 6 0 105.09 4.67 -2 6 -1 14.12 0.90 -2 6 -1 12.43 1.33 -2 6 -2 11.14 1.18 -2 6 -2 13.12 1.65 -2 6 -3 115.66 4.96 -2 6 -3 118.72 5.47 -2 6 -4 109.23 4.77 2 -6 4 106.91 5.38 -2 6 -5 314.41 11.86 -2 6 -5 282.05 11.98 2 -6 5 308.75 12.86 2 -6 5 283.72 11.84 -2 6 -6 48.94 2.30 -2 6 -6 50.67 3.32 2 -6 6 46.49 3.15 2 -6 6 46.79 2.30 -2 6 -7 56.58 2.66 2 -6 7 57.64 3.63 2 -6 7 54.18 2.66 2 -6 8 4.09 0.77 2 -6 8 4.12 1.60 -2 6 -8 3.96 0.75 -2 6 -8 1.99 1.55 2 -6 8 3.87 1.46 2 -6 8 0.98 1.06 2 -6 9 1.08 0.69 2 -6 9 1.72 0.67 -2 6 -9 1.61 1.52 2 -6 9 2.56 1.19 -2 6 -9 1.15 0.72 2 -6 9 0.68 1.35 2 -6 9 0.26 1.01 2 -6 10 47.46 2.40 -2 6 -10 47.55 2.36 -2 6 -10 49.20 3.55 2 -6 10 45.83 2.46 2 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1.72 1.19 -5 4 9 1.75 0.75 -5 4 9 1.90 0.79 -5 4 8 7.11 0.84 -5 4 8 7.49 0.83 -5 4 8 6.81 0.85 -5 4 8 9.05 1.01 -5 4 8 8.15 1.51 -5 4 8 6.45 0.88 -5 4 8 7.59 0.89 -5 4 8 6.53 1.35 -5 4 7 -0.18 0.89 -5 4 7 0.56 0.61 -5 4 7 1.21 0.59 -5 4 7 0.49 0.59 -5 4 7 1.86 1.14 -5 4 7 1.05 0.67 -5 4 6 0.83 1.08 -5 4 6 1.19 1.06 -5 4 6 1.23 0.58 -5 4 5 3.47 1.25 -5 4 5 0.17 1.11 -5 4 4 63.64 3.42 -5 4 3 14.12 1.59 -5 4 2 0.08 1.16 -5 4 1 97.11 4.85 -5 4 1 101.69 4.85 -5 4 0 241.80 10.46 -5 4 0 242.81 10.32 -5 4 -1 44.72 2.89 -5 4 -2 40.05 2.76 -5 4 -3 183.33 8.34 -5 4 -4 43.05 2.11 -5 4 -4 48.30 3.12 -5 4 -4 48.83 2.19 -5 4 -4 42.68 2.05 5 -4 4 43.19 2.51 -5 4 -5 104.29 4.36 5 -4 5 99.64 4.84 -5 4 -5 103.06 4.30 -5 4 -5 99.63 4.29 5 -4 6 43.42 2.65 -5 4 -6 42.95 2.79 -5 4 -6 43.10 2.02 -5 4 -6 41.29 2.02 -5 4 -6 49.34 3.36 -5 4 -7 47.57 2.20 -5 4 -7 48.83 2.22 5 -4 7 45.06 2.87 5 -4 7 44.40 2.13 -5 4 -8 114.93 4.71 -5 4 -8 113.05 4.73 5 -4 8 105.41 5.50 5 -4 8 105.92 4.66 -5 4 -9 207.01 8.14 -5 4 -9 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1.06 -8 4 11 9.78 1.25 -8 4 10 4.44 1.03 -8 4 10 3.75 1.02 -8 4 10 4.41 1.02 -8 4 10 1.70 1.16 -8 4 9 13.62 1.29 -8 4 9 14.49 1.34 -8 4 9 12.98 1.38 -8 4 9 15.15 1.30 -8 4 8 37.95 2.11 -8 4 8 38.10 2.09 -8 4 8 42.73 2.23 -8 4 8 35.86 2.10 -8 4 8 38.32 2.10 -8 4 7 0.07 1.03 -8 4 7 -0.15 0.95 -8 4 7 0.70 0.77 -8 4 7 0.31 1.62 -8 4 7 -0.75 1.14 -8 4 7 0.54 0.82 -8 4 7 0.58 0.92 -8 4 6 5.62 0.97 -8 4 6 4.56 0.89 -8 4 6 5.29 1.11 -8 4 6 5.20 1.02 -8 4 6 3.81 1.02 -8 4 6 6.08 1.92 -8 4 6 4.80 1.26 -8 4 6 5.12 0.92 -8 4 5 63.32 2.96 -8 4 5 73.89 4.49 -8 4 5 65.49 2.95 -8 4 5 66.32 3.08 -8 4 5 64.93 3.08 -8 4 5 68.17 3.05 -8 4 5 66.85 3.10 -8 4 5 66.81 3.05 -8 4 4 15.90 1.17 -8 4 4 16.47 1.36 -8 4 4 13.60 1.22 -8 4 4 13.16 1.75 -8 4 4 16.51 2.34 -8 4 4 15.64 1.26 -8 4 4 17.21 1.30 -8 4 3 29.74 1.56 -8 4 3 32.18 1.78 -8 4 3 25.49 2.34 -8 4 3 33.36 2.99 -8 4 3 29.87 1.71 -8 4 3 31.73 1.73 -8 4 3 29.86 1.70 -8 4 2 11.54 0.95 -8 4 2 9.41 1.69 -8 4 2 12.38 1.08 -8 4 2 14.82 2.31 -8 4 2 13.60 1.12 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9.52 1.34 -8 4 -7 10.31 2.24 -8 4 -8 31.27 1.78 -8 4 -8 25.36 1.65 -8 4 -8 27.39 3.08 -8 4 -9 0.99 0.95 -8 4 -9 1.33 0.92 -8 4 -9 1.02 1.69 -8 4 -10 0.35 0.90 -8 4 -11 69.36 3.04 -8 4 -11 60.34 3.10 -8 4 -12 5.55 0.83 -8 4 -12 4.59 1.06 -8 4 -13 54.37 2.72 -8 4 -13 75.43 2.88 -8 4 -14 2.29 0.50 -8 4 -14 3.42 0.75 -8 4 -15 0.61 0.45 -8 4 -15 4.62 0.57 -8 3 16 1.47 0.51 -8 3 15 4.65 0.67 -8 3 15 4.84 0.69 -8 3 14 1.06 0.69 -8 3 14 0.60 0.94 -8 3 13 8.72 1.25 -8 3 13 10.57 1.04 -8 3 13 11.54 1.18 -8 3 12 2.68 1.23 -8 3 12 1.33 1.03 -8 3 12 1.90 0.88 -8 3 11 0.99 1.09 -8 3 11 1.06 0.83 -8 3 10 25.35 1.71 -8 3 10 20.08 1.44 -8 3 10 22.44 1.47 -8 3 10 23.16 1.54 -8 3 9 47.04 2.41 -8 3 9 41.29 2.22 -8 3 9 44.10 2.27 -8 3 9 43.09 2.29 -8 3 9 44.00 2.28 -8 3 8 14.74 1.35 -8 3 8 12.92 1.23 -8 3 8 11.94 1.25 -8 3 8 11.66 1.20 -8 3 8 13.41 1.20 -8 3 7 1.04 0.98 -8 3 7 1.00 0.98 -8 3 7 0.92 0.74 -8 3 7 0.59 1.05 -8 3 7 0.79 0.87 -8 3 7 0.92 0.81 -8 3 6 15.96 1.36 -8 3 6 17.28 2.27 -8 3 6 15.90 1.33 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0.72 -8 3 0 -0.15 0.76 -8 3 0 -0.14 1.49 -8 3 0 0.75 0.83 -8 3 0 0.35 0.82 -8 3 -1 0.18 0.62 -8 3 -1 0.08 1.55 -8 3 -1 3.11 0.97 -8 3 -1 -1.39 0.75 -8 3 -1 0.03 0.80 -8 3 -1 -0.42 1.23 -8 3 -1 0.12 0.68 -8 3 -1 0.14 0.73 -8 3 -1 0.82 0.78 -8 3 -1 0.71 1.57 -8 3 -1 0.47 0.83 -8 3 -1 0.68 0.84 -8 3 -2 1.17 0.85 -8 3 -2 2.14 1.42 -8 3 -2 1.48 0.68 -8 3 -2 1.10 0.81 -8 3 -2 0.36 0.79 -8 3 -2 0.92 0.81 -8 3 -2 1.58 0.90 -8 3 -2 1.29 0.85 -8 3 -2 2.42 1.62 -8 3 -3 107.97 5.74 -8 3 -3 106.22 4.44 -8 3 -3 110.68 4.49 -8 3 -3 107.93 4.44 -8 3 -3 116.45 4.49 -8 3 -3 101.69 5.51 -8 3 -3 92.76 4.35 -8 3 -3 92.46 4.24 -8 3 -3 95.49 4.38 -8 3 -4 7.19 1.83 -8 3 -4 4.23 1.00 -8 3 -4 5.28 0.89 -8 3 -4 5.73 1.07 -8 3 -5 5.10 1.07 -8 3 -5 4.33 1.83 -8 3 -5 4.98 0.86 -8 3 -5 4.55 1.07 -8 3 -5 6.88 1.79 -8 3 -6 4.20 1.06 -8 3 -6 4.28 1.05 -8 3 -6 3.31 1.10 -8 3 -6 4.16 1.67 -8 3 -6 4.34 1.97 -8 3 -6 4.56 0.83 -8 3 -6 3.99 1.12 -8 3 -7 22.80 1.62 -8 3 -7 23.37 1.54 -8 3 -7 20.47 1.30 -8 3 -7 20.86 2.71 -8 3 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0.94 -8 2 6 0.43 1.11 -8 2 6 1.51 0.75 -8 2 6 1.00 0.78 -8 2 6 1.28 0.80 -8 2 5 54.50 2.60 -8 2 5 52.54 2.60 -8 2 5 54.21 2.58 -8 2 5 60.59 2.64 -8 2 5 58.81 3.83 -8 2 5 50.46 2.56 -8 2 5 59.05 2.74 -8 2 5 50.90 2.54 -8 2 5 52.55 2.60 -8 2 4 2.71 0.94 -8 2 4 3.34 0.79 -8 2 4 2.41 0.72 -8 2 4 3.09 0.97 -8 2 4 4.77 0.97 -8 2 4 3.79 0.94 -8 2 4 3.99 0.90 -8 2 4 4.70 1.73 -8 2 4 3.14 1.06 -8 2 4 2.63 0.84 -8 2 3 58.45 3.85 -8 2 3 54.27 2.54 -8 2 3 51.74 2.51 -8 2 3 53.24 2.61 -8 2 3 57.29 2.59 -8 2 3 54.77 2.50 -8 2 3 52.93 2.54 -8 2 3 55.41 2.82 -8 2 3 55.31 2.57 -8 2 3 52.50 2.57 -8 2 3 51.12 2.48 -8 2 2 2.21 0.81 -8 2 2 1.39 0.79 -8 2 2 2.41 0.95 -8 2 2 1.13 1.53 -8 2 2 0.97 0.89 -8 2 2 1.21 0.82 -8 2 2 1.20 0.63 -8 2 2 1.36 0.81 -8 2 2 1.48 0.91 -8 2 2 1.25 0.76 -8 2 2 1.29 1.11 -8 2 2 2.49 0.85 -8 2 1 1.29 0.76 -8 2 1 0.98 0.75 -8 2 1 1.11 0.96 -8 2 1 1.21 0.78 -8 2 1 1.17 0.67 -8 2 1 0.60 0.74 -8 2 1 0.73 0.72 -8 2 1 0.19 1.18 -8 2 1 0.47 0.80 -8 2 0 13.05 0.97 -8 2 0 11.41 1.01 -8 2 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1.75 -12 -4 6 23.97 1.32 -12 -4 5 18.57 1.27 -12 -4 4 20.12 1.38 -12 -4 3 23.04 1.70 -12 -4 3 3.31 1.54 -12 -4 2 0.21 1.11 -12 -4 2 38.11 1.58 -12 -4 2 1.45 1.22 -12 -4 2 43.58 1.15 -12 -4 1 79.15 2.82 -12 -4 1 91.42 2.35 -12 -4 0 79.29 2.16 -12 -4 0 61.60 2.09 -12 -4 -1 42.47 1.55 -12 -4 -1 14.80 1.73 -12 -4 -2 26.98 1.74 -12 -4 -2 28.42 1.45 -12 -4 -2 30.15 1.70 -12 -4 -3 8.07 1.36 -12 -4 -3 11.24 1.23 -12 -4 -3 10.49 1.36 -12 -4 -4 31.04 2.16 -12 -4 -4 31.84 2.08 -12 -4 -5 0.78 1.21 -12 -4 -5 1.08 1.17 -12 -4 -5 1.04 1.16 -12 -4 -6 14.71 1.97 -12 -4 -6 16.48 2.00 -12 -4 -6 17.85 1.93 -12 -4 -7 9.59 1.06 -12 -4 -7 8.48 0.97 -12 -4 -8 33.94 1.26 -12 -4 -8 13.86 1.24 -12 -4 -9 63.48 2.18 -12 -4 -9 27.70 2.33 -12 -4 -10 35.75 1.11 -12 -4 -10 0.40 1.24 -12 -5 3 8.52 1.02 -12 -5 2 10.66 1.08 -12 -5 2 20.29 1.26 -12 -5 1 0.87 1.00 -12 -5 1 -0.76 0.90 -12 -5 0 2.40 1.06 -12 -5 0 -0.10 0.95 -12 -5 -1 96.47 3.86 -12 -5 -2 103.43 2.44 -12 -5 -2 6.97 2.45 -12 -5 -3 -1.15 2.22 -12 -5 -3 0.27 2.22 -12 -5 -4 -0.93 1.66 -12 -5 -4 0.02 1.56 -12 -5 -4 1.69 1.66 -12 -5 -5 0.43 0.80 -12 -5 -5 0.94 0.90 -12 -5 -5 -1.04 0.92 -12 -5 -6 4.58 1.08 -12 -5 -6 5.70 1.08 -12 -5 -6 3.22 1.07 -12 -5 -7 15.21 1.65 -12 -5 -7 8.99 1.55 -12 -5 -8 75.27 1.79 -12 -5 -8 8.73 1.79 -12 -5 -9 73.40 2.45 -12 -5 -9 25.39 2.59 -12 -5 -10 52.07 1.50 -12 -5 -10 1.50 1.58 -12 -5 -11 2.60 0.58 -12 -6 3 15.97 1.12 -12 -6 2 8.44 0.98 -12 -6 1 2.91 0.95 -12 -6 1 -0.16 0.80 -12 -6 0 4.43 1.02 -12 -6 0 1.34 0.88 -12 -6 -1 15.54 1.28 -12 -6 -2 124.15 4.92 -12 -6 -3 102.06 2.51 -12 -6 -3 1.27 2.57 -12 -6 -4 26.81 2.75 -12 -6 -4 21.05 2.74 -12 -6 -5 1.77 0.78 -12 -6 -5 0.86 0.91 -12 -6 -5 -0.24 0.87 -12 -6 -6 0.30 1.18 -12 -6 -6 0.27 1.23 -12 -6 -6 -1.19 1.21 -12 -6 -7 2.41 1.23 -12 -6 -7 1.72 1.22 -12 -6 -7 0.44 1.19 -12 -6 -8 90.49 1.76 -12 -6 -8 1.36 1.74 -12 -6 -9 2.04 0.70 -12 -6 -10 5.25 0.68 -12 -6 -11 6.44 0.63 -12 -7 2 3.75 0.79 -12 -7 1 6.24 0.86 -12 -7 1 1.84 0.74 -12 -7 0 11.37 1.01 -12 -7 0 6.28 0.93 -12 -7 -1 8.96 1.03 -12 -7 -1 5.73 0.97 -12 -7 -2 1.73 0.93 -12 -7 -3 0.09 0.89 -12 -7 -4 8.73 1.00 -12 -7 -5 0.52 0.68 -12 -7 -5 -0.39 0.86 -12 -7 -6 4.22 0.77 -12 -7 -6 2.14 0.77 -12 -7 -7 19.18 1.14 -12 -7 -7 25.24 1.15 -12 -7 -8 -0.23 0.54 -12 -7 -10 0.05 0.51 -12 -8 1 1.01 0.65 -12 -8 0 15.16 0.93 -12 -8 0 5.35 0.82 -12 -8 -1 14.28 1.20 -12 -8 -1 28.10 1.28 -12 -8 -2 1.18 0.82 -12 -8 -3 2.22 0.83 -12 -8 -3 7.90 0.93 -12 -8 -4 2.77 0.81 -12 -8 -5 1.36 0.74 -12 -8 -6 11.39 0.88 -12 -8 -6 7.40 0.75 -12 -8 -7 -0.54 0.58 -12 -8 -7 -0.57 0.69 -12 -8 -7 -0.09 0.59 -12 -8 -8 5.20 0.65 -12 -8 -8 4.06 0.62 -12 -8 -10 1.64 0.45 -12 -9 0 0.55 0.52 -12 -9 -1 1.97 0.61 -12 -9 -1 9.31 0.71 -12 -9 -2 0.79 0.66 -12 -9 -3 -0.66 0.65 -12 -9 -3 1.98 0.70 -12 -9 -4 -0.42 0.66 -12 -9 -4 3.69 0.74 -12 -9 -6 -0.65 0.55 -12 -9 -7 2.30 0.60 -12 -9 -7 1.00 0.49 -12 -9 -8 0.44 0.49 -12 -9 -8 0.46 0.45 -12 -10 -3 1.03 0.47 -12 -10 -4 0.55 0.49 -12 -10 -4 -0.55 0.47 -12 -10 -5 1.46 0.50 -13 7 -1 0.47 0.50 -13 7 -2 0.57 0.50 -13 6 -1 1.36 0.64 -13 6 -2 -0.42 0.62 -13 6 -4 4.29 0.60 -13 6 -5 6.26 0.56 -13 5 6 1.96 0.46 -13 5 5 2.61 0.52 -13 5 4 0.82 0.50 -13 5 3 1.38 0.51 -13 5 2 -1.00 0.46 -13 5 1 2.51 0.43 -13 5 0 0.61 0.69 -13 5 -1 2.81 0.76 -13 5 -2 0.42 0.70 -13 5 -4 0.80 0.65 -13 5 -5 4.74 0.65 -13 5 -6 2.39 0.51 -13 4 7 0.82 0.41 -13 4 6 15.04 0.86 -13 4 5 1.48 0.57 -13 4 4 10.98 0.80 -13 4 3 1.67 0.59 -13 4 3 -1.29 0.65 -13 4 2 5.04 0.63 -13 4 1 1.95 0.55 -13 4 0 0.77 0.76 -13 4 0 2.74 0.44 -13 4 -1 1.41 0.79 -13 4 -2 1.85 0.79 -13 4 -4 0.53 0.72 -13 4 -4 -1.18 0.59 -13 4 -5 1.77 0.69 -13 4 -6 0.48 0.60 -13 4 -7 2.28 0.50 -13 3 6 0.24 0.54 -13 3 5 0.82 0.60 -13 3 4 1.10 0.64 -13 3 3 2.62 0.65 -13 3 3 -1.09 0.65 -13 3 2 16.13 0.96 -13 3 2 12.93 1.01 -13 3 1 0.86 0.62 -13 3 0 0.25 0.79 -13 3 0 -0.37 0.52 -13 3 -1 -0.45 0.92 -13 3 -1 15.72 0.67 -13 3 -2 15.66 1.16 -13 3 -4 -1.11 0.61 -13 3 -5 0.50 0.73 -13 3 -6 3.07 0.77 -13 3 -6 10.39 0.52 -13 3 -7 0.74 0.58 -13 2 5 5.63 0.69 -13 2 4 3.13 0.67 -13 2 3 0.96 0.68 -13 2 2 10.60 0.82 -13 2 2 6.92 0.84 -13 2 1 6.89 0.76 -13 2 1 4.19 0.81 -13 2 0 1.57 0.59 -13 2 0 3.31 0.85 -13 2 -1 2.71 0.91 -13 2 -1 0.40 0.77 -13 2 -2 16.64 1.89 -13 2 -2 11.21 1.79 -13 2 -3 8.11 0.97 -13 2 -3 4.75 0.80 -13 2 -4 13.89 0.96 -13 2 -5 5.90 0.85 -13 2 -5 1.42 0.54 -13 2 -6 3.42 0.88 -13 2 -6 14.93 0.65 -13 2 -7 18.52 1.07 -13 2 -8 0.98 0.49 -13 1 7 1.82 0.42 -13 1 4 0.55 0.65 -13 1 3 0.33 0.68 -13 1 3 7.59 0.58 -13 1 2 -0.51 0.68 -13 1 1 5.77 0.71 -13 1 1 3.61 0.73 -13 1 0 -0.37 0.59 -13 1 0 0.90 0.80 -13 1 -1 0.04 0.75 -13 1 -1 2.87 0.91 -13 1 -2 6.80 1.40 -13 1 -2 2.54 1.27 -13 1 -3 14.10 1.09 -13 1 -3 7.19 0.82 -13 1 -5 16.85 1.11 -13 1 -5 11.28 0.76 -13 1 -6 63.92 1.51 -13 1 -6 1.62 1.52 -13 1 -7 35.65 1.14 -13 1 -7 2.37 1.26 -13 1 -8 0.99 0.54 -13 0 6 8.33 0.67 -13 0 6 -0.06 0.47 -13 0 5 10.44 0.76 -13 0 5 0.34 0.59 -13 0 4 15.34 1.05 -13 0 3 29.08 1.06 -13 0 3 1.48 0.74 -13 0 2 0.49 0.90 -13 0 2 19.09 0.87 -13 0 1 6.79 0.75 -13 0 1 10.39 0.73 -13 0 0 5.09 0.63 -13 0 -1 21.63 0.91 -13 0 -1 6.05 1.09 -13 0 -2 18.10 1.79 -13 0 -2 12.20 1.63 -13 0 -3 0.40 0.60 -13 0 -3 1.26 0.88 -13 0 -4 6.37 0.61 -13 0 -5 16.01 0.71 -13 0 -5 1.18 0.94 -13 0 -6 38.96 1.14 -13 0 -6 1.81 1.23 -13 0 -7 46.52 1.41 -13 0 -7 3.27 1.51 -13 0 -8 2.13 0.57 -13 0 -9 3.94 0.39 -13 -1 5 16.40 0.87 -13 -1 5 4.03 0.55 -13 -1 4 22.73 0.96 -13 -1 4 0.96 0.62 -13 -1 3 48.68 2.22 -13 -1 2 0.54 1.08 -13 -1 2 50.67 1.12 -13 -1 1 6.23 0.96 -13 -1 1 33.38 0.99 -13 -1 0 14.53 0.92 -13 -1 0 20.96 0.95 -13 -1 -1 45.88 1.29 -13 -1 -1 5.86 1.31 -13 -1 -2 11.05 1.20 -13 -1 -2 -0.35 1.32 -13 -1 -3 20.94 0.90 -13 -1 -3 6.95 1.08 -13 -1 -4 26.20 1.22 -13 -1 -5 40.41 1.15 -13 -1 -5 1.16 1.22 -13 -1 -6 39.12 1.14 -13 -1 -6 -0.33 1.26 -13 -1 -7 69.97 1.81 -13 -1 -7 1.43 1.86 -13 -1 -8 2.81 0.53 -13 -1 -9 17.70 0.81 -13 -2 4 42.73 1.81 -13 -2 3 30.97 1.67 -13 -2 3 69.47 2.01 -13 -2 2 83.96 3.35 -13 -2 1 76.73 3.09 -13 -2 0 55.40 1.71 -13 -2 0 43.69 1.64 -13 -2 -1 1.71 1.34 -13 -2 -1 7.11 1.29 -13 -2 -2 28.53 1.35 -13 -2 -2 34.94 0.91 -13 -2 -2 4.19 1.01 -13 -2 -2 0.20 0.98 -13 -2 -3 42.29 1.17 -13 -2 -3 2.85 1.22 -13 -2 -4 41.66 1.75 -13 -2 -5 46.20 1.90 -13 -2 -6 66.80 1.86 -13 -2 -6 9.78 1.91 -13 -2 -7 6.78 0.69 -13 -2 -8 17.66 0.91 -13 -2 -9 35.68 1.47 -13 -3 3 157.95 6.26 -13 -3 2 146.73 5.83 -13 -3 1 124.47 4.93 -13 -3 0 22.32 2.06 -13 -3 0 6.89 1.98 -13 -3 -1 3.43 1.64 -13 -3 -1 63.17 1.60 -13 -3 -2 11.48 1.55 -13 -3 -2 1.73 1.44 -13 -3 -3 16.91 1.53 -13 -3 -3 20.57 1.38 -13 -3 -4 23.56 1.81 -13 -3 -4 13.86 1.63 -13 -3 -5 78.73 1.76 -13 -3 -5 1.53 1.78 -13 -3 -6 1.66 0.77 -13 -3 -6 17.90 0.78 -13 -3 -7 32.78 1.43 -13 -3 -8 58.25 2.36 -13 -3 -9 40.31 1.62 -13 -4 1 24.29 1.33 -13 -4 0 17.98 1.20 -13 -4 -1 2.12 0.79 -13 -4 -2 11.39 1.89 -13 -4 -2 10.49 1.92 -13 -4 -3 2.95 1.32 -13 -4 -3 5.06 1.37 -13 -4 -4 68.83 1.73 -13 -4 -4 6.79 1.75 -13 -4 -5 14.26 1.02 -13 -4 -6 71.41 1.41 -13 -4 -6 1.26 1.34 -13 -4 -7 70.80 1.94 -13 -4 -7 12.72 1.99 -13 -4 -8 68.36 2.72 -13 -4 -9 51.59 2.05 -13 -5 1 14.66 1.03 -13 -5 1 16.13 0.99 -13 -5 0 4.21 0.75 -13 -5 -2 15.89 1.07 -13 -5 -3 0.66 1.61 -13 -5 -3 0.43 1.63 -13 -5 -4 0.56 1.49 -13 -5 -4 2.17 1.51 -13 -5 -5 5.00 0.74 -13 -5 -6 0.08 1.44 -13 -5 -6 13.43 1.50 -13 -5 -7 88.64 2.06 -13 -5 -7 6.33 2.08 -13 -5 -8 15.58 0.94 -13 -6 0 13.21 0.86 -13 -6 0 8.46 0.80 -13 -6 -1 8.61 0.81 -13 -6 -3 1.43 0.69 -13 -6 -3 0.21 0.66 -13 -6 -4 5.58 0.70 -13 -6 -4 2.74 0.69 -13 -6 -5 1.19 0.60 -13 -6 -5 1.61 0.61 -13 -6 -6 6.57 0.65 -13 -6 -7 0.56 0.47 -13 -6 -8 1.07 0.44 -13 -7 0 21.37 1.07 -13 -7 -1 2.54 0.55 -13 -7 -1 4.63 0.62 -13 -7 -3 1.43 0.58 -13 -7 -4 0.69 0.57 -13 -7 -4 -0.40 0.54 -13 -7 -5 0.54 0.52 -13 -7 -5 1.21 0.51 -13 -8 -2 1.62 0.44 -13 -8 -5 1.62 0.42 -14 4 1 9.46 0.53 -14 4 -1 1.41 0.37 -14 4 -2 8.03 0.48 -14 3 2 23.28 0.99 -14 3 1 19.22 0.89 -14 3 -1 4.65 0.44 -14 3 -2 6.73 0.44 -14 3 -2 1.42 0.51 -14 3 -3 4.02 0.80 -14 3 -3 24.99 0.76 -14 2 3 27.71 1.16 -14 2 2 50.86 1.83 -14 2 2 40.72 1.81 -14 2 1 101.64 1.86 -14 2 1 20.30 1.79 -14 2 -1 26.50 1.16 -14 2 -2 8.32 0.85 -14 2 -2 21.02 0.78 -14 2 -3 20.93 0.65 -14 2 -3 0.75 0.72 -14 2 -4 30.71 1.26 -14 2 -5 4.16 0.47 -14 1 3 46.78 1.90 -14 1 2 65.12 2.62 -14 1 1 106.50 2.54 -14 1 1 41.78 2.48 -14 1 0 31.37 1.33 -14 1 -2 4.78 0.87 -14 1 -2 31.65 0.87 -14 1 -3 6.12 1.03 -14 1 -3 35.63 1.00 -14 1 -4 35.62 1.45 -14 1 -6 2.92 0.38 -14 0 3 99.69 3.95 -14 0 2 119.29 4.72 -14 0 1 51.06 2.05 -14 0 0 42.05 1.71 -14 0 -2 6.21 1.03 -14 0 -2 40.78 1.04 -14 0 -3 39.28 0.96 -14 0 -3 2.27 0.97 -14 0 -4 39.11 1.02 -14 0 -4 2.58 1.05 -14 0 -5 70.17 2.78 -14 0 -6 9.76 0.55 -14 -1 0 66.84 2.66 -14 -1 -2 52.32 2.10 -14 -1 -3 26.60 1.95 -14 -1 -3 63.04 1.92 -14 -1 -4 20.26 2.01 -14 -1 -4 72.89 2.00 -14 -1 -6 38.63 1.60 -14 -2 -3 57.02 2.28 -14 -2 -4 58.33 2.35 -14 -2 -6 51.97 2.08 -14 -3 -3 74.78 2.96 -14 -3 -4 74.11 2.94 -14 -3 -6 61.76 2.45 0 0 0 0.00 0.00 TITL 20210406f in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 11.513580 14.456223 16.367964 75.8236 85.5563 89.4797 ZERR 49.00 0.000456 0.000528 0.000595 0.0031 0.0032 0.0032 LATT 1 SFAC C H N O UNIT 49.00 49.00 49.00 49.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 48436 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.323 _oxdiff_exptl_absorpt_empirical_full_min 0.192 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 O4 O 0.5926(2) 0.91925(16) 0.38883(15) 0.0316(5) Uani 1 1 d . . . . . H4 H 0.640081 0.958667 0.394650 0.047 Uiso 1 1 calc GR . . . . O2 O 0.9060(2) 1.35595(17) 0.61299(15) 0.0329(5) Uani 1 1 d . . . . . H2 H 0.852748 1.394059 0.612564 0.049 Uiso 1 1 calc GR . . . . O3 O 0.7959(2) 0.52783(17) 0.59210(15) 0.0340(5) Uani 1 1 d . . . . . O1 O 0.6991(2) 1.06127(17) 0.43245(16) 0.0361(6) Uani 1 1 d . . . . . N5 N 0.6250(2) 0.40460(19) 0.66654(17) 0.0295(6) Uani 1 1 d . . . . . N1 N 0.8874(2) 1.05764(19) 0.38274(18) 0.0294(6) Uani 1 1 d . . . . . H1 H 0.956326 1.081922 0.377545 0.035 Uiso 1 1 calc R . . . . N4 N 0.6029(2) 0.49667(19) 0.62276(17) 0.0293(6) Uani 1 1 d . . . . . H4A H 0.532742 0.517394 0.619956 0.035 Uiso 1 1 calc R . . . . N2 N 0.8634(2) 0.98603(19) 0.34329(18) 0.0296(6) Uani 1 1 d . . . . . N3 N 0.9419(3) 0.6513(2) 0.1475(2) 0.0380(7) Uani 1 1 d . . . . . N6 N 0.5699(3) -0.0336(2) 0.8773(2) 0.0399(7) Uani 1 1 d . . . . . N10 N 0.3406(3) 0.5208(2) 0.6119(2) 0.0401(7) Uani 1 1 d . . . . . N7 N 1.1499(3) 1.0912(2) 0.3597(2) 0.0422(7) Uani 1 1 d . . . . . C27 C 0.6633(3) 0.6495(2) 0.5342(2) 0.0270(7) Uani 1 1 d . . . . . C33 C 0.6933(3) 0.5533(2) 0.5846(2) 0.0278(7) Uani 1 1 d . . . . . C1 C 0.8338(3) 1.1591(2) 0.4766(2) 0.0280(7) Uani 1 1 d . . . . . C30 C 0.6172(3) 0.8326(2) 0.4377(2) 0.0269(7) Uani 1 1 d . . . . . C28 C 0.5674(3) 0.6660(2) 0.4856(2) 0.0296(7) Uani 1 1 d . . . . . H28 H 0.517637 0.615647 0.485765 0.036 Uiso 1 1 calc R . . . . C9 C 0.9332(3) 0.8956(2) 0.2459(2) 0.0294(7) Uani 1 1 d . . . . . C7 C 0.8008(3) 1.0884(2) 0.4293(2) 0.0300(7) Uani 1 1 d . . . . . C32 C 0.7355(3) 0.7264(2) 0.5331(2) 0.0307(7) Uani 1 1 d . . . . . H32 H 0.800458 0.716302 0.564451 0.037 Uiso 1 1 calc R . . . . C4 C 0.8792(3) 1.2922(2) 0.5684(2) 0.0280(7) Uani 1 1 d . . . . . C31 C 0.7133(3) 0.8172(2) 0.4867(2) 0.0305(7) Uani 1 1 d . . . . . H31 H 0.761688 0.867902 0.488005 0.037 Uiso 1 1 calc R . . . . C12 C 0.9393(3) 0.7339(2) 0.1792(2) 0.0313(7) Uani 1 1 d . . . . . C35 C 0.5507(3) 0.2596(2) 0.7584(2) 0.0309(7) Uani 1 1 d . . . . . C13 C 0.8478(3) 0.7474(2) 0.2369(2) 0.0328(7) Uani 1 1 d . . . . . H13 H 0.788368 0.701955 0.253696 0.039 Uiso 1 1 calc R . . . . C29 C 0.5454(3) 0.7561(2) 0.4372(2) 0.0280(7) Uani 1 1 d . . . . . H29 H 0.482116 0.765610 0.404130 0.034 Uiso 1 1 calc R . . . . C40 C 0.4533(3) 0.2091(2) 0.8013(2) 0.0321(7) Uani 1 1 d . . . . . H40 H 0.382817 0.240681 0.803255 0.038 Uiso 1 1 calc R . . . . C8 C 0.9404(3) 0.9750(2) 0.2856(2) 0.0314(7) Uani 1 1 d . . . . . H8 H 1.001963 1.018393 0.268914 0.038 Uiso 1 1 calc R . . . . C15 C 1.0501(3) 0.6093(2) 0.1292(2) 0.0333(7) Uani 1 1 d . . . . . C14 C 0.8451(3) 0.8271(2) 0.2690(2) 0.0325(7) Uani 1 1 d . . . . . H14 H 0.783281 0.835214 0.306606 0.039 Uiso 1 1 calc R . . . . C5 C 0.9655(3) 1.2301(3) 0.5517(2) 0.0331(7) Uani 1 1 d . . . . . H5 H 1.038749 1.232748 0.571269 0.040 Uiso 1 1 calc R . . . . C38 C 0.5625(3) 0.0643(3) 0.8385(2) 0.0337(7) Uani 1 1 d . . . . . C3 C 0.7697(3) 1.2869(2) 0.5400(2) 0.0316(7) Uani 1 1 d . . . . . H3 H 0.711431 1.328326 0.550729 0.038 Uiso 1 1 calc R . . . . C34 C 0.5393(3) 0.3585(2) 0.7128(2) 0.0308(7) Uani 1 1 d . . . . . H34 H 0.468370 0.388866 0.717198 0.037 Uiso 1 1 calc R . . . . C2 C 0.7475(3) 1.2202(3) 0.4957(2) 0.0338(8) Uani 1 1 d . . . . . H2A H 0.673215 1.215786 0.478237 0.041 Uiso 1 1 calc R . . . . C6 C 0.9429(3) 1.1641(2) 0.5058(2) 0.0329(7) Uani 1 1 d . . . . . H6 H 1.001209 1.122998 0.494595 0.040 Uiso 1 1 calc R . . . . C39 C 0.4579(3) 0.1135(3) 0.8411(2) 0.0333(7) Uani 1 1 d . . . . . H39 H 0.391258 0.081778 0.869732 0.040 Uiso 1 1 calc R . . . . C10 C 1.0230(3) 0.8825(2) 0.1876(2) 0.0324(7) Uani 1 1 d . . . . . H10 H 1.082128 0.928148 0.170707 0.039 Uiso 1 1 calc R . . . . C36 C 0.6561(3) 0.2103(3) 0.7576(2) 0.0362(8) Uani 1 1 d . . . . . H36 H 0.723388 0.242567 0.730655 0.043 Uiso 1 1 calc R . . . . C21 C 0.8361(3) 0.6035(3) 0.1415(2) 0.0349(8) Uani 1 1 d . . . . . C11 C 1.0260(3) 0.8034(3) 0.1543(2) 0.0331(7) Uani 1 1 d . . . . . H11 H 1.086277 0.796723 0.115057 0.040 Uiso 1 1 calc R . . . . C47 C 0.4723(3) -0.0957(3) 0.8892(2) 0.0357(8) Uani 1 1 d . . . . . C53 C 1.2421(3) 1.0623(3) 0.3594(2) 0.0356(8) Uani 1 1 d . . . . . C59 C 0.2436(3) 0.5089(3) 0.6089(2) 0.0372(8) Uani 1 1 d . . . . . C16 C 1.1387(3) 0.5988(3) 0.1831(2) 0.0376(8) Uani 1 1 d . . . . . H16 H 1.129224 0.621448 0.231681 0.045 Uiso 1 1 calc R . . . . C20 C 1.0662(3) 0.5752(3) 0.0565(2) 0.0382(8) Uani 1 1 d . . . . . H20 H 1.007945 0.582902 0.019176 0.046 Uiso 1 1 calc R . . . . C26 C 0.7458(3) 0.6523(3) 0.0998(2) 0.0400(8) Uani 1 1 d . . . . . H26 H 0.753589 0.717304 0.074908 0.048 Uiso 1 1 calc R . . . . C37 C 0.6607(3) 0.1151(3) 0.7960(2) 0.0380(8) Uani 1 1 d . . . . . H37 H 0.731102 0.083415 0.793801 0.046 Uiso 1 1 calc R . . . . C41 C 0.6796(3) -0.0702(3) 0.9069(2) 0.0397(8) Uani 1 1 d . . . . . C52 C 0.3922(3) -0.0859(3) 0.8278(2) 0.0398(8) Uani 1 1 d . . . . . H52 H 0.402973 -0.038263 0.777960 0.048 Uiso 1 1 calc R . . . . C48 C 0.4553(4) -0.1677(3) 0.9631(2) 0.0422(9) Uani 1 1 d . . . . . H48 H 0.508060 -0.175016 1.004369 0.051 Uiso 1 1 calc R . . . . C18 C 1.2564(3) 0.5193(3) 0.0939(3) 0.0417(9) Uani 1 1 d . . . . . H18 H 1.324865 0.488430 0.082672 0.050 Uiso 1 1 calc R . . . . C22 C 0.8236(4) 0.5061(3) 0.1774(2) 0.0423(9) Uani 1 1 d . . . . . H22 H 0.883948 0.472483 0.205488 0.051 Uiso 1 1 calc R . . . . C17 C 1.2413(3) 0.5549(3) 0.1649(3) 0.0428(9) Uani 1 1 d . . . . . H17 H 1.300938 0.549220 0.201020 0.051 Uiso 1 1 calc R . . . . C42 C 0.7356(3) -0.0300(3) 0.9620(2) 0.0403(9) Uani 1 1 d . . . . . H42 H 0.700733 0.019638 0.981489 0.048 Uiso 1 1 calc R . . . . C25 C 0.6434(3) 0.6048(3) 0.0950(3) 0.0466(10) Uani 1 1 d . . . . . H25 H 0.582570 0.638412 0.067406 0.056 Uiso 1 1 calc R . . . . C19 C 1.1687(3) 0.5300(3) 0.0399(2) 0.0419(9) Uani 1 1 d . . . . . H19 H 1.178344 0.506667 -0.008324 0.050 Uiso 1 1 calc R . . . . C24 C 0.6309(4) 0.5080(3) 0.1307(3) 0.0476(10) Uani 1 1 d . . . . . H24 H 0.562154 0.476322 0.127285 0.057 Uiso 1 1 calc R . . . . C51 C 0.2971(4) -0.1466(3) 0.8407(3) 0.0484(10) Uani 1 1 d . . . . . H51 H 0.243857 -0.139334 0.799705 0.058 Uiso 1 1 calc R . . . . C60 C 0.1197(3) 0.4933(4) 0.6045(3) 0.0506(11) Uani 1 1 d . . . . . H60A H 0.108664 0.464829 0.558461 0.076 Uiso 1 1 calc GR . . . . H60B H 0.080047 0.553219 0.595771 0.076 Uiso 1 1 calc GR . . . . H60C H 0.088583 0.451474 0.656505 0.076 Uiso 1 1 calc GR . . . . C46 C 0.7309(4) -0.1450(3) 0.8788(3) 0.0522(11) Uani 1 1 d . . . . . H46 H 0.693255 -0.173652 0.842947 0.063 Uiso 1 1 calc R . . . . C43 C 0.8431(4) -0.0632(3) 0.9884(3) 0.0492(10) Uani 1 1 d . . . . . H43 H 0.879806 -0.036420 1.025838 0.059 Uiso 1 1 calc R . . . . C54 C 1.3602(3) 1.0250(3) 0.3603(3) 0.0490(10) Uani 1 1 d . . . . . H54A H 1.408379 1.064035 0.314595 0.073 Uiso 1 1 calc GR . . . . H54B H 1.358823 0.960745 0.353966 0.073 Uiso 1 1 calc GR . . . . H54C H 1.391022 1.025633 0.413020 0.073 Uiso 1 1 calc GR . . . . C23 C 0.7216(4) 0.4590(3) 0.1716(3) 0.0490(10) Uani 1 1 d . . . . . H23 H 0.714251 0.393737 0.195362 0.059 Uiso 1 1 calc R . . . . C49 C 0.3597(4) -0.2284(3) 0.9752(3) 0.0553(11) Uani 1 1 d . . . . . H49 H 0.348694 -0.276482 1.024647 0.066 Uiso 1 1 calc R . . . . C50 C 0.2804(4) -0.2180(3) 0.9141(3) 0.0568(12) Uani 1 1 d . . . . . H50 H 0.216315 -0.258849 0.922517 0.068 Uiso 1 1 calc R . . . . C58 C 0.5532(4) 1.2565(3) 0.3275(3) 0.0546(11) Uani 1 1 d . . . . . H58A H 0.613437 1.223485 0.302495 0.082 Uiso 1 1 calc GR . . . . H58B H 0.518936 1.214601 0.378367 0.082 Uiso 1 1 calc GR . . . . H58C H 0.585984 1.311403 0.340698 0.082 Uiso 1 1 calc GR . . . . C55 C 0.9859(5) 1.2958(3) 0.2600(3) 0.0596(12) Uani 1 1 d . . . . . C44 C 0.8957(4) -0.1364(4) 0.9588(3) 0.0580(12) Uani 1 1 d . . . . . H44 H 0.968609 -0.157993 0.975402 0.070 Uiso 1 1 calc R . . . . C57 C 0.4651(4) 1.2864(3) 0.2690(3) 0.0539(11) Uani 1 1 d . . . . . N9 N 0.3950(5) 1.3094(4) 0.2229(4) 0.0875(15) Uani 1 1 d . . . . . C45 C 0.8400(4) -0.1768(4) 0.9050(3) 0.0633(13) Uani 1 1 d . . . . . H45 H 0.875458 -0.226322 0.885653 0.076 Uiso 1 1 calc R . . . . N8 N 0.8959(5) 1.2653(4) 0.2592(4) 0.0960(18) Uani 1 1 d . . . . . C56 C 1.0992(5) 1.3353(4) 0.2612(4) 0.0696(14) Uani 1 1 d . . . . . H56A H 1.121645 1.376761 0.206927 0.104 Uiso 1 1 calc GR . . . . H56B H 1.154493 1.284663 0.273902 0.104 Uiso 1 1 calc GR . . . . H56C H 1.097489 1.370972 0.303641 0.104 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O4 0.0314(13) 0.0243(11) 0.0384(13) -0.0056(10) -0.0050(10) -0.0017(9) O2 0.0334(13) 0.0321(13) 0.0380(13) -0.0174(10) -0.0044(10) 0.0025(10) O3 0.0309(13) 0.0298(12) 0.0400(13) -0.0072(10) 0.0018(10) -0.0012(10) O1 0.0273(13) 0.0342(13) 0.0515(15) -0.0204(11) 0.0010(10) -0.0027(10) N5 0.0358(16) 0.0241(14) 0.0279(14) -0.0057(11) -0.0007(11) -0.0019(11) N1 0.0255(14) 0.0268(14) 0.0396(16) -0.0160(12) 0.0002(11) -0.0016(11) N4 0.0314(15) 0.0235(14) 0.0319(14) -0.0057(11) 0.0013(11) -0.0002(11) N2 0.0307(15) 0.0247(14) 0.0366(15) -0.0141(12) -0.0013(12) 0.0001(11) N3 0.0348(16) 0.0400(17) 0.0462(18) -0.0259(14) 0.0029(13) -0.0014(13) N6 0.0351(17) 0.0342(16) 0.0444(18) 0.0033(13) -0.0067(13) -0.0017(13) N10 0.0348(19) 0.0410(18) 0.0431(18) -0.0084(14) 0.0011(13) -0.0005(14) N7 0.0345(18) 0.0470(19) 0.0494(19) -0.0209(15) -0.0007(14) -0.0004(14) C27 0.0271(17) 0.0269(16) 0.0272(16) -0.0084(13) 0.0030(12) -0.0015(13) C33 0.0293(18) 0.0265(16) 0.0292(16) -0.0113(13) 0.0027(13) -0.0017(13) C1 0.0262(16) 0.0259(16) 0.0330(17) -0.0103(13) 0.0020(13) -0.0015(13) C30 0.0288(17) 0.0243(16) 0.0273(16) -0.0075(12) 0.0032(13) -0.0002(12) C28 0.0294(17) 0.0275(17) 0.0333(17) -0.0118(13) 0.0035(13) -0.0055(13) C9 0.0290(17) 0.0306(17) 0.0310(17) -0.0119(14) -0.0025(13) 0.0021(13) C7 0.0305(18) 0.0238(16) 0.0364(18) -0.0096(13) -0.0004(14) 0.0012(13) C32 0.0284(17) 0.0289(17) 0.0344(18) -0.0067(14) -0.0040(13) -0.0008(13) C4 0.0320(17) 0.0253(16) 0.0270(16) -0.0081(13) 0.0018(13) -0.0015(13) C31 0.0321(18) 0.0263(16) 0.0332(17) -0.0077(13) -0.0007(14) -0.0061(13) C12 0.0324(18) 0.0329(18) 0.0328(17) -0.0163(14) -0.0011(14) -0.0005(14) C35 0.0323(18) 0.0319(18) 0.0278(16) -0.0060(13) -0.0008(13) -0.0060(14) C13 0.0329(18) 0.0326(18) 0.0359(18) -0.0153(15) 0.0018(14) -0.0035(14) C29 0.0238(16) 0.0293(17) 0.0316(17) -0.0090(13) -0.0002(13) -0.0022(13) C40 0.0336(18) 0.0328(18) 0.0286(17) -0.0066(14) 0.0020(14) -0.0019(14) C8 0.0301(18) 0.0291(17) 0.0361(18) -0.0110(14) -0.0006(14) -0.0005(13) C15 0.0363(19) 0.0329(18) 0.0337(18) -0.0153(14) 0.0028(14) -0.0025(14) C14 0.0315(18) 0.0360(19) 0.0327(17) -0.0154(15) 0.0037(14) 0.0002(14) C5 0.0270(17) 0.0361(19) 0.0396(19) -0.0157(15) -0.0040(14) 0.0027(14) C38 0.0339(19) 0.0331(18) 0.0313(17) -0.0020(14) -0.0045(14) -0.0023(14) C3 0.0291(17) 0.0289(17) 0.0402(19) -0.0155(14) -0.0018(14) 0.0048(13) C34 0.0310(18) 0.0315(18) 0.0302(17) -0.0087(14) 0.0005(13) -0.0024(14) C2 0.0245(17) 0.0356(19) 0.045(2) -0.0162(16) -0.0029(14) 0.0027(14) C6 0.0339(18) 0.0296(17) 0.0369(18) -0.0120(14) -0.0006(14) 0.0079(14) C39 0.0337(18) 0.0343(18) 0.0291(17) -0.0039(14) 0.0027(14) -0.0056(14) C10 0.0322(18) 0.0324(18) 0.0339(18) -0.0119(14) 0.0012(14) -0.0043(14) C36 0.0289(18) 0.040(2) 0.0354(19) -0.0020(15) 0.0001(14) -0.0059(15) C21 0.0347(19) 0.041(2) 0.0337(18) -0.0198(15) 0.0070(14) -0.0057(15) C11 0.0315(18) 0.0398(19) 0.0307(17) -0.0156(15) 0.0032(14) 0.0006(15) C47 0.037(2) 0.0326(19) 0.0355(18) -0.0067(15) 0.0022(15) 0.0003(15) C53 0.034(2) 0.0376(19) 0.0360(19) -0.0125(15) 0.0042(15) -0.0042(15) C59 0.041(2) 0.038(2) 0.0317(18) -0.0087(15) 0.0031(15) -0.0018(16) C16 0.046(2) 0.039(2) 0.0321(18) -0.0168(15) -0.0013(15) -0.0003(16) C20 0.038(2) 0.048(2) 0.0333(18) -0.0190(16) -0.0010(15) -0.0002(16) C26 0.039(2) 0.040(2) 0.046(2) -0.0210(17) 0.0000(16) -0.0011(16) C37 0.0311(19) 0.0370(19) 0.040(2) 0.0017(15) -0.0029(15) 0.0013(15) C41 0.038(2) 0.042(2) 0.0331(19) 0.0013(16) -0.0008(15) 0.0010(16) C52 0.046(2) 0.036(2) 0.0368(19) -0.0075(15) 0.0008(16) 0.0010(16) C48 0.054(2) 0.0313(19) 0.036(2) -0.0004(15) 0.0000(17) -0.0021(17) C18 0.035(2) 0.045(2) 0.051(2) -0.0234(18) 0.0001(17) 0.0019(16) C22 0.051(2) 0.045(2) 0.0315(19) -0.0128(16) 0.0033(16) -0.0051(18) C17 0.043(2) 0.043(2) 0.046(2) -0.0171(17) -0.0076(17) 0.0016(17) C42 0.037(2) 0.043(2) 0.0343(19) 0.0034(16) 0.0010(15) -0.0052(16) C25 0.039(2) 0.054(3) 0.053(2) -0.028(2) 0.0004(18) -0.0010(18) C19 0.040(2) 0.051(2) 0.040(2) -0.0248(18) 0.0048(16) -0.0018(17) C24 0.039(2) 0.058(3) 0.050(2) -0.026(2) 0.0088(18) -0.0150(19) C51 0.042(2) 0.040(2) 0.064(3) -0.0135(19) -0.0065(19) -0.0021(17) C60 0.034(2) 0.075(3) 0.041(2) -0.011(2) -0.0002(17) -0.011(2) C46 0.060(3) 0.056(3) 0.040(2) -0.0093(19) -0.0070(19) 0.012(2) C43 0.042(2) 0.057(3) 0.039(2) 0.0055(19) -0.0036(17) -0.0035(19) C54 0.037(2) 0.056(3) 0.054(2) -0.015(2) 0.0026(18) 0.0102(18) C23 0.060(3) 0.046(2) 0.040(2) -0.0134(18) 0.0105(19) -0.016(2) C49 0.071(3) 0.034(2) 0.054(3) -0.0015(19) 0.010(2) -0.008(2) C50 0.050(3) 0.038(2) 0.079(3) -0.010(2) 0.002(2) -0.0108(19) C58 0.060(3) 0.057(3) 0.047(2) -0.015(2) -0.002(2) 0.001(2) C55 0.070(3) 0.041(2) 0.063(3) 0.001(2) -0.016(2) -0.012(2) C44 0.042(2) 0.076(3) 0.046(2) 0.005(2) -0.0020(19) 0.009(2) C57 0.056(3) 0.050(3) 0.055(3) -0.013(2) -0.004(2) 0.001(2) N9 0.082(3) 0.082(3) 0.100(4) -0.018(3) -0.034(3) 0.011(3) C45 0.068(3) 0.070(3) 0.049(3) -0.010(2) -0.003(2) 0.030(3) N8 0.090(4) 0.063(3) 0.120(5) 0.016(3) -0.036(3) -0.022(3) C56 0.079(4) 0.054(3) 0.077(4) -0.013(3) -0.020(3) -0.006(3) 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 _geom_angle_publ_flag C30 O4 H4 109.5 . . ? C4 O2 H2 109.5 . . ? C34 N5 N4 116.4(3) . . ? N2 N1 H1 120.6 . . ? C7 N1 H1 120.6 . . ? C7 N1 N2 118.7(3) . . ? N5 N4 H4A 120.6 . . ? C33 N4 N5 118.7(3) . . ? C33 N4 H4A 120.6 . . ? C8 N2 N1 115.3(3) . . ? C12 N3 C15 120.4(3) . . ? C12 N3 C21 120.3(3) . . ? C15 N3 C21 119.0(3) . . ? C38 N6 C47 121.9(3) . . ? C38 N6 C41 118.4(3) . . ? C47 N6 C41 119.8(3) . . ? C28 C27 C33 123.0(3) . . ? C32 C27 C33 118.8(3) . . ? C32 C27 C28 118.1(3) . . ? O3 C33 N4 122.2(3) . . ? O3 C33 C27 121.8(3) . . ? N4 C33 C27 116.0(3) . . ? C2 C1 C7 117.4(3) . . ? C6 C1 C7 124.0(3) . . ? C6 C1 C2 118.6(3) . . ? O4 C30 C31 122.5(3) . . ? O4 C30 C29 118.1(3) . . ? C29 C30 C31 119.4(3) . . ? C27 C28 H28 119.5 . . ? C29 C28 C27 121.0(3) . . ? C29 C28 H28 119.5 . . ? C14 C9 C8 122.5(3) . . ? C14 C9 C10 118.0(3) . . ? C10 C9 C8 119.3(3) . . ? O1 C7 N1 122.5(3) . . ? O1 C7 C1 121.1(3) . . ? N1 C7 C1 116.4(3) . . ? C27 C32 H32 119.2 . . ? C31 C32 C27 121.7(3) . . ? C31 C32 H32 119.2 . . ? O2 C4 C5 118.0(3) . . ? O2 C4 C3 122.5(3) . . ? C3 C4 C5 119.5(3) . . ? C30 C31 H31 120.2 . . ? C32 C31 C30 119.5(3) . . ? C32 C31 H31 120.2 . . ? C13 C12 N3 120.3(3) . . ? C11 C12 N3 121.3(3) . . ? C11 C12 C13 118.4(3) . . ? C40 C35 C34 119.7(3) . . ? C40 C35 C36 117.7(3) . . ? C36 C35 C34 122.6(3) . . ? C12 C13 H13 119.6 . . ? C14 C13 C12 120.7(3) . . ? C14 C13 H13 119.6 . . ? C30 C29 H29 119.9 . . ? C28 C29 C30 120.3(3) . . ? C28 C29 H29 119.9 . . ? C35 C40 H40 119.0 . . ? C39 C40 C35 122.0(3) . . ? C39 C40 H40 119.0 . . ? N2 C8 C9 121.2(3) . . ? N2 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C16 C15 N3 121.6(3) . . ? C16 C15 C20 119.0(3) . . ? C20 C15 N3 119.4(3) . . ? C9 C14 H14 119.5 . . ? C13 C14 C9 121.0(3) . . ? C13 C14 H14 119.5 . . ? C4 C5 H5 119.8 . . ? C6 C5 C4 120.3(3) . . ? C6 C5 H5 119.8 . . ? C39 C38 N6 121.6(3) . . ? C37 C38 N6 120.4(3) . . ? C37 C38 C39 118.1(3) . . ? C4 C3 H3 120.1 . . ? C2 C3 C4 119.7(3) . . ? C2 C3 H3 120.1 . . ? N5 C34 C35 121.2(3) . . ? N5 C34 H34 119.4 . . ? C35 C34 H34 119.4 . . ? C1 C2 H2A 119.3 . . ? C3 C2 C1 121.4(3) . . ? C3 C2 H2A 119.3 . . ? C1 C6 C5 120.4(3) . . ? C1 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C40 C39 C38 120.1(3) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C9 C10 H10 119.2 . . ? C11 C10 C9 121.5(3) . . ? C11 C10 H10 119.2 . . ? C35 C36 H36 119.7 . . ? C37 C36 C35 120.5(3) . . ? C37 C36 H36 119.7 . . ? C26 C21 N3 121.0(3) . . ? C26 C21 C22 119.1(4) . . ? C22 C21 N3 119.9(4) . . ? C12 C11 H11 119.9 . . ? C10 C11 C12 120.3(3) . . ? C10 C11 H11 119.9 . . ? C52 C47 N6 121.1(3) . . ? C48 C47 N6 119.8(3) . . ? C48 C47 C52 119.1(4) . . ? N7 C53 C54 179.2(4) . . ? N10 C59 C60 179.5(4) . . ? C15 C16 H16 119.9 . . ? C17 C16 C15 120.2(3) . . ? C17 C16 H16 119.9 . . ? C15 C20 H20 119.9 . . ? C19 C20 C15 120.1(3) . . ? C19 C20 H20 119.9 . . ? C21 C26 H26 119.9 . . ? C21 C26 C25 120.2(4) . . ? C25 C26 H26 119.9 . . ? C38 C37 H37 119.2 . . ? C36 C37 C38 121.7(3) . . ? C36 C37 H37 119.2 . . ? C42 C41 N6 120.6(4) . . ? C42 C41 C46 119.7(4) . . ? C46 C41 N6 119.7(4) . . ? C47 C52 H52 119.9 . . ? C51 C52 C47 120.3(4) . . ? C51 C52 H52 119.9 . . ? C47 C48 H48 120.0 . . ? C49 C48 C47 120.0(4) . . ? C49 C48 H48 120.0 . . ? C17 C18 H18 120.5 . . ? C19 C18 H18 120.5 . . ? C19 C18 C17 119.1(4) . . ? C21 C22 H22 119.8 . . ? C23 C22 C21 120.3(4) . . ? C23 C22 H22 119.8 . . ? C16 C17 H17 119.6 . . ? C18 C17 C16 120.8(4) . . ? C18 C17 H17 119.6 . . ? C41 C42 H42 119.7 . . ? C43 C42 C41 120.5(4) . . ? C43 C42 H42 119.7 . . ? C26 C25 H25 119.7 . . ? C24 C25 C26 120.6(4) . . ? C24 C25 H25 119.7 . . ? C20 C19 H19 119.6 . . ? C18 C19 C20 120.7(3) . . ? C18 C19 H19 119.6 . . ? C25 C24 H24 120.4 . . ? C23 C24 C25 119.2(4) . . ? C23 C24 H24 120.4 . . ? C52 C51 H51 119.8 . . ? C52 C51 C50 120.4(4) . . ? C50 C51 H51 119.8 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C41 C46 H46 120.5 . . ? C41 C46 C45 119.0(4) . . ? C45 C46 H46 120.5 . . ? C42 C43 H43 120.1 . . ? C44 C43 C42 119.9(4) . . ? C44 C43 H43 120.1 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C22 C23 H23 119.7 . . ? C24 C23 C22 120.5(4) . . ? C24 C23 H23 119.7 . . ? C48 C49 H49 119.8 . . ? C48 C49 C50 120.5(4) . . ? C50 C49 H49 119.8 . . ? C51 C50 C49 119.6(4) . . ? C51 C50 H50 120.2 . . ? C49 C50 H50 120.2 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? N8 C55 C56 179.4(7) . . ? C43 C44 H44 120.1 . . ? C45 C44 C43 119.7(4) . . ? C45 C44 H44 120.1 . . ? N9 C57 C58 179.5(6) . . ? C46 C45 H45 119.4 . . ? C44 C45 C46 121.1(4) . . ? C44 C45 H45 119.4 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O4 H4 0.8200 . ? O4 C30 1.352(4) . ? O2 H2 0.8200 . ? O2 C4 1.359(4) . ? O3 C33 1.240(4) . ? O1 C7 1.232(4) . ? N5 N4 1.380(4) . ? N5 C34 1.281(4) . ? N1 H1 0.8600 . ? N1 N2 1.388(4) . ? N1 C7 1.347(4) . ? N4 H4A 0.8600 . ? N4 C33 1.345(4) . ? N2 C8 1.282(4) . ? N3 C12 1.413(4) . ? N3 C15 1.425(4) . ? N3 C21 1.427(5) . ? N6 C38 1.408(5) . ? N6 C47 1.415(5) . ? N6 C41 1.438(5) . ? N10 C59 1.137(5) . ? N7 C53 1.137(5) . ? C27 C33 1.485(5) . ? C27 C28 1.395(5) . ? C27 C32 1.390(5) . ? C1 C7 1.493(4) . ? C1 C2 1.392(4) . ? C1 C6 1.386(5) . ? C30 C31 1.401(5) . ? C30 C29 1.389(4) . ? C28 H28 0.9300 . ? C28 C29 1.381(5) . ? C9 C8 1.457(4) . ? C9 C14 1.389(5) . ? C9 C10 1.395(5) . ? C32 H32 0.9300 . ? C32 C31 1.379(5) . ? C4 C5 1.389(5) . ? C4 C3 1.386(5) . ? C31 H31 0.9300 . ? C12 C13 1.404(5) . ? C12 C11 1.388(5) . ? C35 C40 1.388(5) . ? C35 C34 1.451(5) . ? C35 C36 1.402(5) . ? C13 H13 0.9300 . ? C13 C14 1.378(5) . ? C29 H29 0.9300 . ? C40 H40 0.9300 . ? C40 C39 1.378(5) . ? C8 H8 0.9300 . ? C15 C16 1.383(5) . ? C15 C20 1.393(5) . ? C14 H14 0.9300 . ? C5 H5 0.9300 . ? C5 C6 1.388(5) . ? C38 C39 1.396(5) . ? C38 C37 1.393(5) . ? C3 H3 0.9300 . ? C3 C2 1.378(5) . ? C34 H34 0.9300 . ? C2 H2A 0.9300 . ? C6 H6 0.9300 . ? C39 H39 0.9300 . ? C10 H10 0.9300 . ? C10 C11 1.381(5) . ? C36 H36 0.9300 . ? C36 C37 1.369(5) . ? C21 C26 1.381(5) . ? C21 C22 1.391(5) . ? C11 H11 0.9300 . ? C47 C52 1.397(5) . ? C47 C48 1.391(5) . ? C53 C54 1.458(5) . ? C59 C60 1.457(5) . ? C16 H16 0.9300 . ? C16 C17 1.383(5) . ? C20 H20 0.9300 . ? C20 C19 1.385(5) . ? C26 H26 0.9300 . ? C26 C25 1.387(5) . ? C37 H37 0.9300 . ? C41 C42 1.386(6) . ? C41 C46 1.386(6) . ? C52 H52 0.9300 . ? C52 C51 1.380(6) . ? C48 H48 0.9300 . ? C48 C49 1.385(6) . ? C18 H18 0.9300 . ? C18 C17 1.382(5) . ? C18 C19 1.376(5) . ? C22 H22 0.9300 . ? C22 C23 1.383(6) . ? C17 H17 0.9300 . ? C42 H42 0.9300 . ? C42 C43 1.385(6) . ? C25 H25 0.9300 . ? C25 C24 1.383(6) . ? C19 H19 0.9300 . ? C24 H24 0.9300 . ? C24 C23 1.380(6) . ? C51 H51 0.9300 . ? C51 C50 1.381(6) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C46 H46 0.9300 . ? C46 C45 1.396(6) . ? C43 H43 0.9300 . ? C43 C44 1.383(7) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C23 H23 0.9300 . ? C49 H49 0.9300 . ? C49 C50 1.386(7) . ? C50 H50 0.9300 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C58 C57 1.440(6) . ? C55 N8 1.132(6) . ? C55 C56 1.432(7) . ? C44 H44 0.9300 . ? C44 C45 1.369(7) . ? C57 N9 1.140(6) . ? C45 H45 0.9300 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4 C30 C31 C32 -178.0(3) . . . . ? O4 C30 C29 C28 179.5(3) . . . . ? O2 C4 C5 C6 -179.5(3) . . . . ? O2 C4 C3 C2 -179.4(3) . . . . ? N5 N4 C33 O3 -4.9(5) . . . . ? N5 N4 C33 C27 176.4(3) . . . . ? N1 N2 C8 C9 172.9(3) . . . . ? N4 N5 C34 C35 177.0(3) . . . . ? N2 N1 C7 O1 -6.3(5) . . . . ? N2 N1 C7 C1 174.6(3) . . . . ? N3 C12 C13 C14 179.3(3) . . . . ? N3 C12 C11 C10 -178.6(3) . . . . ? N3 C15 C16 C17 177.9(3) . . . . ? N3 C15 C20 C19 -176.9(3) . . . . ? N3 C21 C26 C25 -179.7(3) . . . . ? N3 C21 C22 C23 -179.6(3) . . . . ? N6 C38 C39 C40 -179.0(3) . . . . ? N6 C38 C37 C36 179.9(4) . . . . ? N6 C47 C52 C51 -179.5(4) . . . . ? N6 C47 C48 C49 179.8(4) . . . . ? N6 C41 C42 C43 -177.9(3) . . . . ? N6 C41 C46 C45 177.1(4) . . . . ? C27 C28 C29 C30 -1.5(5) . . . . ? C27 C32 C31 C30 -1.6(5) . . . . ? C33 C27 C28 C29 -177.5(3) . . . . ? C33 C27 C32 C31 179.1(3) . . . . ? C28 C27 C33 O3 143.5(3) . . . . ? C28 C27 C33 N4 -37.9(4) . . . . ? C28 C27 C32 C31 1.1(5) . . . . ? C9 C10 C11 C12 -0.7(5) . . . . ? C7 N1 N2 C8 165.0(3) . . . . ? C7 C1 C2 C3 179.3(3) . . . . ? C7 C1 C6 C5 -177.9(3) . . . . ? C32 C27 C33 O3 -34.5(5) . . . . ? C32 C27 C33 N4 144.1(3) . . . . ? C32 C27 C28 C29 0.5(5) . . . . ? C4 C5 C6 C1 -0.3(5) . . . . ? C4 C3 C2 C1 -1.8(5) . . . . ? C31 C30 C29 C28 0.9(5) . . . . ? C12 N3 C15 C16 42.7(5) . . . . ? C12 N3 C15 C20 -139.2(4) . . . . ? C12 N3 C21 C26 53.2(5) . . . . ? C12 N3 C21 C22 -127.4(4) . . . . ? C12 C13 C14 C9 -0.7(5) . . . . ? C35 C40 C39 C38 -0.6(5) . . . . ? C35 C36 C37 C38 -1.2(6) . . . . ? C13 C12 C11 C10 1.7(5) . . . . ? C29 C30 C31 C32 0.6(5) . . . . ? C40 C35 C34 N5 -173.8(3) . . . . ? C40 C35 C36 C37 1.7(5) . . . . ? C8 C9 C14 C13 -172.7(3) . . . . ? C8 C9 C10 C11 173.6(3) . . . . ? C15 N3 C12 C13 -146.0(3) . . . . ? C15 N3 C12 C11 34.3(5) . . . . ? C15 N3 C21 C26 -133.1(4) . . . . ? C15 N3 C21 C22 46.3(5) . . . . ? C15 C16 C17 C18 -1.2(6) . . . . ? C15 C20 C19 C18 -0.9(6) . . . . ? C14 C9 C8 N2 -1.3(5) . . . . ? C14 C9 C10 C11 -1.0(5) . . . . ? C5 C4 C3 C2 0.2(5) . . . . ? C38 N6 C47 C52 38.3(5) . . . . ? C38 N6 C47 C48 -141.6(4) . . . . ? C38 N6 C41 C42 54.5(5) . . . . ? C38 N6 C41 C46 -124.2(4) . . . . ? C3 C4 C5 C6 0.9(5) . . . . ? C34 N5 N4 C33 169.2(3) . . . . ? C34 C35 C40 C39 175.8(3) . . . . ? C34 C35 C36 C37 -174.8(3) . . . . ? C2 C1 C7 O1 -24.8(5) . . . . ? C2 C1 C7 N1 154.3(3) . . . . ? C2 C1 C6 C5 -1.3(5) . . . . ? C6 C1 C7 O1 152.0(3) . . . . ? C6 C1 C7 N1 -29.0(5) . . . . ? C6 C1 C2 C3 2.4(5) . . . . ? C39 C38 C37 C36 -0.2(6) . . . . ? C10 C9 C8 N2 -175.7(3) . . . . ? C10 C9 C14 C13 1.7(5) . . . . ? C36 C35 C40 C39 -0.8(5) . . . . ? C36 C35 C34 N5 2.6(5) . . . . ? C21 N3 C12 C13 27.6(5) . . . . ? C21 N3 C12 C11 -152.1(3) . . . . ? C21 N3 C15 C16 -131.0(4) . . . . ? C21 N3 C15 C20 47.1(5) . . . . ? C21 C26 C25 C24 -0.8(6) . . . . ? C21 C22 C23 C24 -0.5(6) . . . . ? C11 C12 C13 C14 -0.9(5) . . . . ? C47 N6 C38 C39 27.0(5) . . . . ? C47 N6 C38 C37 -153.0(4) . . . . ? C47 N6 C41 C42 -124.2(4) . . . . ? C47 N6 C41 C46 57.0(5) . . . . ? C47 C52 C51 C50 -0.4(6) . . . . ? C47 C48 C49 C50 -0.1(7) . . . . ? C16 C15 C20 C19 1.3(6) . . . . ? C20 C15 C16 C17 -0.3(6) . . . . ? C26 C21 C22 C23 -0.2(5) . . . . ? C26 C25 C24 C23 0.1(6) . . . . ? C37 C38 C39 C40 1.0(5) . . . . ? C41 N6 C38 C39 -151.7(3) . . . . ? C41 N6 C38 C37 28.3(5) . . . . ? C41 N6 C47 C52 -143.0(4) . . . . ? C41 N6 C47 C48 37.1(5) . . . . ? C41 C42 C43 C44 0.7(6) . . . . ? C41 C46 C45 C44 1.0(7) . . . . ? C52 C47 C48 C49 -0.1(6) . . . . ? C52 C51 C50 C49 0.2(7) . . . . ? C48 C47 C52 C51 0.4(6) . . . . ? C48 C49 C50 C51 0.1(7) . . . . ? C22 C21 C26 C25 0.9(5) . . . . ? C17 C18 C19 C20 -0.5(6) . . . . ? C42 C41 C46 C45 -1.7(6) . . . . ? C42 C43 C44 C45 -1.4(6) . . . . ? C25 C24 C23 C22 0.6(6) . . . . ? C19 C18 C17 C16 1.5(6) . . . . ? C46 C41 C42 C43 0.9(6) . . . . ? C43 C44 C45 C46 0.5(7) . . . . ?