#------------------------------------------------------------------------------ #$Date: 2020-02-23 06:17:10 +0200 (Sun, 23 Feb 2020) $ #$Revision: 248407 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157365.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_7157365 loop_ _publ_author_name 'Yao, Huan' 'Wang, Xiaoping' 'Xie, Mo' 'Wang, Yu-Mei' 'Quan, Mao' 'Yang, Liu-Pan' 'Jiang, Wei' _publ_section_title ; Mono-Functionalized Derivatives and Revised Configurational Assignment of Amide Naphthotubes ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D0OB00290A _journal_year 2020 _chemical_formula_moiety 'C58 H42 N2 O18, 2(C2 H6 O), C4 H8 O, C2 H3 N' _chemical_formula_sum 'C68 H65 N3 O21' _chemical_formula_weight 1260.23 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-09-19 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-09-27 deposited with the CCDC. 2020-02-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.438(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.6966(10) _cell_length_b 19.0196(10) _cell_length_c 18.8502(10) _cell_measurement_reflns_used 9659 _cell_measurement_temperature 100.03 _cell_measurement_theta_max 59.682 _cell_measurement_theta_min 2.849 _cell_volume 6239.4(6) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.03 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_unetI/netI 0.0298 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 76181 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 59.748 _diffrn_reflns_theta_max 59.748 _diffrn_reflns_theta_min 2.849 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.837 _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.6504 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1062 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.8654. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.342 _exptl_crystal_description block _exptl_crystal_F_000 2648 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.902 _refine_diff_density_min -0.602 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 868 _refine_ls_number_reflns 9043 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0869 _refine_ls_R_factor_gt 0.0715 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+13.5255P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1890 _refine_ls_wR_factor_ref 0.2028 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7315 _reflns_number_total 9043 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ob00290a2.cif _cod_data_source_block p21n _cod_database_code 7157365 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.921 _shelx_estimated_absorpt_t_min 0.787 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O20A-C27A 1.3 with sigma of 0.02 O21A-C27A 1.2 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C27B) = Uanis(C27A) 4. Others Sof(H26C)=Sof(H26D)=Sof(O20B)=Sof(O21B)=Sof(H21B)=Sof(C27B)=1-FVAR(1) Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(O20A)=Sof(H20A)=Sof(O21A)=FVAR(1) Sof(H67C)=Sof(H67D)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2) Sof(H67A)=Sof(H67B)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2) 5.a Ternary CH refined with riding coordinates: C30(H30), C28(H28), C3(H3), C1(H1A) 5.b Secondary CH2 refined with riding coordinates: C55(H55A,H55B), C57(H57A,H57B), C29(H29A,H29B), C41(H41A,H41B), C14(H14A, H14B), C53(H53A,H53B), C2(H2A,H2B), C66(H66A,H66B), C67(H67A,H67B), C67(H67C, H67D), C26(H26A,H26B), C26(H26C,H26D), C62(H62A,H62B), C61(H61A,H61B), C59(H59A,H59B), C60(H60A,H60B) 5.c Aromatic/amide H refined with riding coordinates: N2(H2), N1(H1), C37(H37), C46(H46), C50(H50), C34(H34), C49(H49), C33(H33), C45(H45), C19(H19), C18(H18), C38(H38), C13(H13), C12(H12A), C4(H4), C5(H5), C22(H22), C23(H23) 5.d Tetrahedral OH refined with riding coordinates: O12(H12), O17(H17), O20A(H20A), O21B(H21B) 5.e Idealised Me refined as rotating group: C65(H65A,H65B,H65C), C63(H63A,H63B,H63C), C68A(H68A,H68B,H68C), C68B(H68D, H68E,H68F) 5.f Idealised tetrahedral OH refined as rotating group: O15(H15), O8(H8), O16(H16) ; _shelx_res_file ; p21n.res created by SHELXL-2014/7 TITL p21n_a.res in P2(1)/n REM Old TITL P21N in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.197, Rweak 0.017, Alpha 0.040, Orientation as input REM Formula found by SHELXT: C72 N7 O16 CELL 1.54178 18.6966 19.0196 18.8502 90 111.438 90 ZERR 4 0.001 0.001 0.001 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 272 260 12 84 DFIX 1.3 O20A C27A DFIX 1.2 O21A C27A EADP C27B C27A L.S. 4 0 0 PLAN 20 SIZE 0.3 0.2 0.1 TEMP -173.12 BOND $H list 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.097800 13.525500 FVAR 0.26439 0.69381 0.54019 O4 4 -0.072314 0.989276 0.232102 11.00000 0.03695 0.04755 = 0.02871 0.00310 0.00945 0.00358 O7 4 0.334755 0.615471 0.314278 11.00000 0.03057 0.04078 = 0.04048 -0.00871 0.01587 -0.00328 O3 4 -0.000990 0.999632 0.156091 11.00000 0.04066 0.05055 = 0.02842 0.00012 0.01241 0.01422 O10 4 0.412309 0.871710 0.389797 11.00000 0.03015 0.03590 = 0.04661 -0.00351 0.01225 0.00007 O2 4 -0.166265 0.651133 0.154950 11.00000 0.03824 0.05253 = 0.03361 -0.00765 0.01290 -0.00188 O11 4 0.549608 0.811386 0.424728 11.00000 0.03592 0.03736 = 0.03980 -0.00279 0.01227 -0.00086 O12 4 0.608491 0.912130 0.475373 11.00000 0.03525 0.03520 = 0.05075 0.00527 0.01106 -0.00549 AFIX 83 H12 2 0.642283 0.903738 0.456951 11.00000 -1.50000 AFIX 0 O13 4 0.141170 0.901044 0.659385 11.00000 0.05399 0.04057 = 0.03035 0.00725 0.01487 -0.00221 O15 4 0.272724 0.932359 0.845566 11.00000 0.05814 0.04418 = 0.03187 0.00671 0.01321 0.00790 AFIX 147 H15 2 0.280448 0.912520 0.887535 11.00000 -1.50000 AFIX 0 O8 4 0.437726 0.710500 0.374853 11.00000 0.04870 0.04217 = 0.04165 0.00009 0.01279 -0.01164 AFIX 147 H8 2 0.472371 0.740046 0.396011 11.00000 -1.50000 AFIX 0 O17 4 0.737122 0.854324 0.512209 11.00000 0.04291 0.04657 = 0.05999 0.01603 0.01558 -0.00033 AFIX 83 H17 2 0.732561 0.836392 0.551061 11.00000 -1.50000 AFIX 0 O1 4 -0.100847 0.636230 0.074079 11.00000 0.03379 0.08711 = 0.03441 -0.00684 0.01170 -0.00863 N2 3 0.277163 0.760055 0.253132 11.00000 0.03872 0.02789 = 0.03463 -0.00424 0.02163 -0.00008 AFIX 43 H2 2 0.263253 0.754778 0.292655 11.00000 -1.20000 AFIX 0 O14 4 0.176436 0.855882 0.802964 11.00000 0.04761 0.06059 = 0.04251 0.01389 0.01504 -0.00040 O16 4 0.319117 0.892715 0.986991 11.00000 0.06024 0.06523 = 0.04524 0.01627 0.02536 0.02220 AFIX 147 H16 2 0.345486 0.855747 0.997892 11.00000 -1.50000 AFIX 0 O5 4 -0.088527 0.723168 0.527742 11.00000 0.04609 0.05309 = 0.07186 -0.02638 0.02992 -0.01189 N1 3 0.020205 0.772226 0.529383 11.00000 0.04572 0.02646 = 0.04449 -0.00336 0.02696 -0.00348 AFIX 43 H1 2 0.062734 0.765843 0.520381 11.00000 -1.20000 AFIX 0 O19 4 0.068596 0.616045 0.586803 11.00000 0.08029 0.04868 = 0.03948 0.00044 0.00515 0.01923 O6 4 0.275359 0.713140 0.142928 11.00000 0.07697 0.06063 = 0.05056 -0.01927 0.04107 -0.02985 O9 4 0.479702 0.661077 0.490220 11.00000 0.08068 0.06076 = 0.04210 0.00886 -0.00244 -0.02320 C36 1 0.065819 0.968960 0.430934 11.00000 0.03395 0.02128 = 0.02973 -0.00172 0.01800 0.00437 C43 1 0.115601 0.989043 0.269451 11.00000 0.03523 0.02399 = 0.02950 0.00100 0.01604 -0.00010 O18 4 0.233857 0.732702 0.381364 11.00000 0.08722 0.06578 = 0.07760 -0.01901 0.05192 -0.01389 C37 1 0.133527 0.996707 0.486210 11.00000 0.03503 0.02504 = 0.03143 0.00047 0.01928 0.00197 AFIX 43 H37 2 0.162488 1.030453 0.470909 11.00000 -1.20000 AFIX 0 C31 1 0.037211 0.990066 0.352698 11.00000 0.03365 0.02354 = 0.03062 -0.00016 0.01512 0.00476 C47 1 0.216960 0.911363 0.257752 11.00000 0.03597 0.02212 = 0.03037 0.00269 0.01784 -0.00214 C35 1 0.023415 0.919450 0.457530 11.00000 0.03582 0.02203 = 0.03335 -0.00348 0.01857 0.00249 C48 1 0.192232 0.961521 0.300596 11.00000 0.03447 0.02132 = 0.02779 0.00256 0.01544 -0.00304 C40 1 0.051581 0.896874 0.534674 11.00000 0.04483 0.02125 = 0.03262 0.00038 0.02349 0.00292 C32 1 -0.034771 0.967639 0.306475 11.00000 0.03711 0.03111 = 0.03156 -0.00152 0.01597 0.00568 C44 1 0.071403 0.971888 0.195888 11.00000 0.03416 0.03333 = 0.02894 0.00567 0.01352 0.00408 C25 1 -0.012234 0.659937 0.470471 11.00000 0.03417 0.02953 = 0.03607 -0.00579 0.01277 -0.00434 C30 1 0.080899 1.035510 0.314771 11.00000 0.03701 0.02448 = 0.03068 0.00145 0.01561 0.00257 AFIX 13 H30 2 0.121758 1.063693 0.353723 11.00000 -1.20000 AFIX 0 C20 1 -0.049250 0.657749 0.390167 11.00000 0.03167 0.02611 = 0.03972 -0.00601 0.01554 -0.00439 C46 1 0.166054 0.892865 0.183740 11.00000 0.03857 0.02652 = 0.03271 -0.00193 0.01812 -0.00009 AFIX 43 H46 2 0.181045 0.858274 0.155556 11.00000 -1.20000 AFIX 0 C50 1 0.319519 0.957743 0.399577 11.00000 0.03591 0.03298 = 0.03557 -0.00555 0.01496 -0.00522 AFIX 43 H50 2 0.355199 0.974807 0.446547 11.00000 -1.20000 AFIX 0 C21 1 -0.027239 0.605290 0.347538 11.00000 0.02858 0.02764 = 0.04181 -0.00833 0.01574 -0.00695 C39 1 0.118036 0.925509 0.585469 11.00000 0.04446 0.02531 = 0.02684 0.00276 0.01696 0.00700 C16 1 -0.062507 0.604932 0.265962 11.00000 0.03129 0.03210 = 0.04100 -0.00926 0.01837 -0.00768 C51 1 0.341578 0.904749 0.359052 11.00000 0.03249 0.02880 = 0.03667 0.00256 0.01618 -0.00230 C34 1 -0.048053 0.894486 0.404796 11.00000 0.03835 0.02665 = 0.03894 -0.00189 0.02174 0.00133 AFIX 43 H34 2 -0.075909 0.860146 0.420736 11.00000 -1.20000 AFIX 0 C49 1 0.246462 0.984313 0.370742 11.00000 0.04083 0.02578 = 0.03402 -0.00106 0.02013 -0.00145 AFIX 43 H49 2 0.231882 1.019205 0.398911 11.00000 -1.20000 AFIX 0 C10 1 0.218080 0.649530 0.221576 11.00000 0.03595 0.03152 = 0.03464 -0.01392 0.01903 -0.00436 C11 1 0.255925 0.607030 0.281673 11.00000 0.03593 0.02901 = 0.04661 -0.01547 0.02194 -0.00422 C8 1 0.095238 0.596617 0.213211 11.00000 0.03548 0.02948 = 0.04093 -0.01612 0.01947 -0.00696 C9 1 0.136700 0.644129 0.183676 11.00000 0.03864 0.03472 = 0.03722 -0.01530 0.02069 -0.00622 C33 1 -0.077059 0.918921 0.332136 11.00000 0.03491 0.03153 = 0.03741 -0.00781 0.01649 0.00011 AFIX 43 H33 2 -0.125911 0.903230 0.298453 11.00000 -1.20000 AFIX 0 C45 1 0.096153 0.923906 0.152567 11.00000 0.04111 0.03531 = 0.02762 -0.00279 0.01490 -0.00340 AFIX 43 H45 2 0.063915 0.913345 0.101631 11.00000 -1.20000 AFIX 0 C55 1 0.317167 0.824596 0.248124 11.00000 0.03748 0.02895 = 0.03509 -0.00010 0.01816 0.00016 AFIX 23 H55A 2 0.304326 0.837707 0.194045 11.00000 -1.20000 H55B 2 0.373413 0.817479 0.271708 11.00000 -1.20000 AFIX 0 C7 1 0.012719 0.596008 0.179480 11.00000 0.03726 0.03728 = 0.03869 -0.01678 0.02011 -0.00725 C19 1 -0.109331 0.705500 0.350287 11.00000 0.03604 0.02841 = 0.04203 -0.00632 0.01926 -0.00294 AFIX 43 H19 2 -0.123656 0.741180 0.377787 11.00000 -1.20000 AFIX 0 C18 1 -0.146162 0.700797 0.274084 11.00000 0.03300 0.03441 = 0.04010 0.00003 0.01499 0.00115 AFIX 43 H18 2 -0.187915 0.731310 0.248645 11.00000 -1.20000 AFIX 0 C52 1 0.292574 0.882310 0.289317 11.00000 0.03478 0.02279 = 0.03177 0.00019 0.01629 -0.00280 C17 1 -0.122450 0.650518 0.232502 11.00000 0.03382 0.03836 = 0.03954 -0.00660 0.01814 -0.01000 C38 1 0.158640 0.976445 0.561104 11.00000 0.03306 0.02795 = 0.03213 -0.00163 0.01272 0.00312 AFIX 43 H38 2 0.203789 0.996929 0.596842 11.00000 -1.20000 AFIX 0 C28 1 -0.035416 1.038421 0.199725 11.00000 0.04403 0.04002 = 0.03202 0.00787 0.01776 0.01438 AFIX 13 H28 2 -0.075755 1.069635 0.164235 11.00000 -1.20000 AFIX 0 C58 1 -0.029557 0.720090 0.513099 11.00000 0.03666 0.03320 = 0.02777 -0.00338 0.00755 0.00028 C54 1 0.547952 0.873139 0.441073 11.00000 0.03420 0.03605 = 0.03068 0.00551 0.01007 -0.00307 C56 1 0.260500 0.709087 0.202205 11.00000 0.03212 0.04086 = 0.03958 -0.00808 0.01923 -0.00496 C57 1 0.010088 0.840089 0.561371 11.00000 0.05235 0.02381 = 0.03833 -0.00105 0.02686 -0.00240 AFIX 23 H57A 2 0.031134 0.837595 0.617728 11.00000 -1.20000 H57B 2 -0.045296 0.851523 0.544550 11.00000 -1.20000 AFIX 0 C29 1 0.021554 1.083771 0.258389 11.00000 0.04599 0.03293 = 0.03450 0.00811 0.02288 0.01092 AFIX 23 H29A 2 -0.004733 1.112462 0.285347 11.00000 -1.20000 H29B 2 0.047129 1.115886 0.233737 11.00000 -1.20000 AFIX 0 C41 1 0.203893 0.934141 0.715778 11.00000 0.03572 0.04079 = 0.03238 0.00491 0.01372 0.00582 AFIX 23 H41A 2 0.193728 0.985129 0.716939 11.00000 -1.20000 H41B 2 0.250948 0.928000 0.703981 11.00000 -1.20000 AFIX 0 C3 1 -0.038811 0.556765 0.213730 11.00000 0.03310 0.03710 = 0.04236 -0.01452 0.01798 -0.00788 AFIX 13 H3 2 -0.011961 0.514107 0.242098 11.00000 -1.20000 AFIX 0 C13 1 0.138046 0.551768 0.273625 11.00000 0.03964 0.02574 = 0.05274 -0.01142 0.02718 -0.00582 AFIX 43 H13 2 0.111708 0.517683 0.291752 11.00000 -1.20000 AFIX 0 C12 1 0.216239 0.556090 0.306656 11.00000 0.03796 0.02758 = 0.04970 -0.00694 0.01998 0.00002 AFIX 43 H12A 2 0.243672 0.524651 0.346469 11.00000 -1.20000 AFIX 0 C4 1 0.096267 0.686853 0.120381 11.00000 0.04141 0.04435 = 0.03753 -0.00785 0.02115 -0.00484 AFIX 43 H4 2 0.123516 0.719595 0.101700 11.00000 -1.20000 AFIX 0 C42 1 0.215194 0.901703 0.792206 11.00000 0.03664 0.04100 = 0.03605 0.00768 0.01371 0.01194 C6 1 -0.021872 0.635562 0.115888 11.00000 0.03241 0.05874 = 0.03392 -0.01514 0.01543 -0.00442 C5 1 0.018868 0.681485 0.086093 11.00000 0.04256 0.05993 = 0.03451 -0.00477 0.01888 0.00082 AFIX 43 H5 2 -0.007705 0.708708 0.042057 11.00000 -1.20000 AFIX 0 C24 1 0.040091 0.610315 0.508633 11.00000 0.04337 0.03346 = 0.03874 -0.00208 0.01209 0.00156 C14 1 0.370783 0.609911 0.394980 11.00000 0.04001 0.03693 = 0.04397 0.00020 0.01608 0.00023 AFIX 23 H14A 2 0.391568 0.561845 0.408680 11.00000 -1.20000 H14B 2 0.332333 0.618254 0.418820 11.00000 -1.20000 AFIX 0 C22 1 0.027263 0.554775 0.390339 11.00000 0.03600 0.02938 = 0.05261 -0.00668 0.02204 -0.00182 AFIX 43 H22 2 0.042176 0.518670 0.363758 11.00000 -1.20000 AFIX 0 C23 1 0.059070 0.555747 0.467652 11.00000 0.04171 0.03206 = 0.04862 0.00154 0.01547 0.00472 AFIX 43 H23 2 0.093973 0.519871 0.494133 11.00000 -1.20000 AFIX 0 C53 1 0.475872 0.915242 0.427009 11.00000 0.03434 0.03282 = 0.04312 0.00284 0.00908 -0.00599 AFIX 23 H53A 2 0.473946 0.932041 0.475987 11.00000 -1.20000 H53B 2 0.475119 0.956658 0.394931 11.00000 -1.20000 AFIX 0 C15 1 0.435746 0.663315 0.425270 11.00000 0.04660 0.03393 = 0.04224 -0.00281 0.01529 0.00009 C2 1 -0.112414 0.536007 0.148527 11.00000 0.03757 0.05214 = 0.05406 -0.02553 0.02299 -0.01239 AFIX 23 H2A 2 -0.100574 0.503270 0.113478 11.00000 -1.20000 H2B 2 -0.148121 0.512288 0.168730 11.00000 -1.20000 AFIX 0 C1 1 -0.148274 0.601817 0.107143 11.00000 0.03666 0.06318 = 0.04308 -0.01991 0.01955 -0.01315 AFIX 13 H1A 2 -0.197275 0.588542 0.065124 11.00000 -1.20000 AFIX 0 C64 1 -0.001282 0.343238 0.271135 11.00000 0.08580 0.04912 = 0.08556 -0.00178 0.05938 -0.00261 C66 1 0.737733 0.798299 0.458618 11.00000 0.04962 0.06237 = 0.08667 0.01286 0.02945 0.01198 AFIX 23 H66A 2 0.694584 0.765445 0.451486 11.00000 -1.20000 H66B 2 0.786370 0.771468 0.479265 11.00000 -1.20000 AFIX 0 C67 1 0.274100 0.897733 1.033124 11.00000 0.07863 0.07248 = 0.06824 0.00093 0.04267 0.00939 PART 1 AFIX 23 H67A 2 0.271983 0.850845 1.055078 31.00000 -1.20000 H67B 2 0.299995 0.930123 1.075959 31.00000 -1.20000 AFIX 23 PART 0 PART 2 H67C 2 0.306760 0.904622 1.087400 -31.00000 -1.20000 H67D 2 0.242038 0.855254 1.028211 -31.00000 -1.20000 AFIX 0 PART 0 C26 1 0.135584 0.581252 0.630997 11.00000 0.07746 0.09878 = 0.04899 0.00271 0.00797 0.02949 PART 1 AFIX 23 H26A 2 0.135669 0.532154 0.613588 21.00000 -1.20000 H26B 2 0.141726 0.581069 0.685436 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H26C 2 0.119912 0.532195 0.635261 -21.00000 -1.20000 H26D 2 0.167724 0.579342 0.599358 -21.00000 -1.20000 AFIX 0 PART 0 C65 1 0.730228 0.830314 0.384772 11.00000 0.07186 0.07982 = 0.08380 0.00494 0.03928 0.00961 AFIX 137 H65A 2 0.727157 0.793125 0.347786 11.00000 -1.50000 H65B 2 0.775058 0.860033 0.391502 11.00000 -1.50000 H65C 2 0.683493 0.859006 0.366073 11.00000 -1.50000 AFIX 0 C63 1 -0.015492 0.270101 0.272372 11.00000 0.14811 0.04712 = 0.07668 -0.00430 0.05761 -0.02778 AFIX 137 H63A 2 -0.029570 0.250897 0.220809 11.00000 -1.50000 H63B 2 -0.057659 0.262331 0.290638 11.00000 -1.50000 H63C 2 0.030934 0.246528 0.306523 11.00000 -1.50000 AFIX 0 N3 3 0.019833 0.397704 0.276399 11.00000 0.15825 0.03557 = 0.26448 -0.00513 0.15771 0.00303 C62 1 0.261634 0.769407 0.452219 11.00000 0.10727 0.07261 = 0.06705 -0.01912 0.04799 -0.01499 AFIX 23 H62A 2 0.303055 0.802466 0.453698 11.00000 -1.20000 H62B 2 0.282110 0.735947 0.495155 11.00000 -1.20000 AFIX 0 C61 1 0.194878 0.808168 0.457237 11.00000 0.09296 0.10378 = 0.12479 -0.06137 0.04601 0.00505 AFIX 23 H61A 2 0.194802 0.805951 0.509681 11.00000 -1.20000 H61B 2 0.196479 0.858114 0.443104 11.00000 -1.20000 AFIX 0 C59 1 0.151787 0.734512 0.355011 11.00000 0.08263 0.17710 = 0.17091 -0.12338 0.06674 -0.03664 AFIX 23 H59A 2 0.131133 0.755447 0.303382 11.00000 -1.20000 H59B 2 0.131644 0.685997 0.351732 11.00000 -1.20000 AFIX 0 C60 1 0.127571 0.773971 0.404375 11.00000 0.09867 0.16387 = 0.20294 -0.12772 0.08300 -0.02935 AFIX 23 H60A 2 0.103984 0.743060 0.432036 11.00000 -1.20000 H60B 2 0.089097 0.809362 0.375546 11.00000 -1.20000 AFIX 0 PART 1 C68A 1 0.198449 0.921579 0.994669 31.00000 0.07282 0.15233 = 0.05245 0.02613 0.02561 0.04543 AFIX 137 H68A 2 0.199120 0.962078 0.962776 31.00000 -1.50000 H68B 2 0.175834 0.935501 1.031964 31.00000 -1.50000 H68C 2 0.167734 0.883758 0.962499 31.00000 -1.50000 AFIX 0 C27A 1 0.203290 0.627463 0.617485 21.00000 0.07294 0.09341 = 0.08966 0.03165 -0.02499 -0.02138 O20A 4 0.187674 0.690349 0.584284 21.00000 0.07214 0.41999 = 0.06728 0.03931 0.00552 -0.02150 AFIX 83 H20A 2 0.168262 0.685294 0.536768 21.00000 -1.50000 AFIX 0 O21A 4 0.264672 0.609043 0.668332 21.00000 0.08077 0.15492 = 0.32514 -0.03611 -0.09108 0.01850 PART 0 PART 2 O20B 4 0.202846 0.563684 0.762153 -21.00000 0.09597 0.08433 = 0.06871 0.01886 0.02519 0.02080 O21B 4 0.208356 0.662638 0.708868 -21.00000 0.26884 0.03583 = 0.11654 -0.02052 0.10258 -0.05099 AFIX 83 H21B 2 0.214446 0.675647 0.668864 -21.00000 -1.50000 AFIX 0 C27B 1 0.183317 0.598911 0.700763 -21.00000 0.07294 0.09341 = 0.08966 0.03165 -0.02499 -0.02138 C68B 1 0.221090 0.967021 0.998289 -31.00000 0.07292 0.12589 = 0.05729 -0.02770 0.02562 0.03056 AFIX 137 H68D 2 0.253129 1.009339 1.012077 -31.00000 -1.50000 H68E 2 0.180333 0.970141 1.019250 -31.00000 -1.50000 H68F 2 0.198040 0.963104 0.942664 -31.00000 -1.50000 AFIX 0 HKLF 4 REM p21n_a.res in P2(1)/n REM R1 = 0.0715 for 7315 Fo > 4sig(Fo) and 0.0869 for all 9043 data REM 868 parameters refined using 2 restraints END WGHT 0.0979 13.5272 REM Highest difference peak 0.902, deepest hole -0.602, 1-sigma level 0.068 Q1 1 0.1418 0.7196 0.6679 11.00000 0.05 0.90 Q2 1 0.2377 0.5950 0.7259 11.00000 0.05 0.86 Q3 1 0.1996 0.7584 0.5959 11.00000 0.05 0.80 Q4 1 0.2009 0.5963 0.6551 11.00000 0.05 0.74 Q5 1 0.1967 0.8187 0.7811 11.00000 0.05 0.63 Q6 1 0.3448 0.7032 0.0956 11.00000 0.05 0.53 Q7 1 0.3196 0.7433 0.4259 11.00000 0.05 0.42 Q8 1 0.1443 0.7319 0.4811 11.00000 0.05 0.42 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0.0032 0 15 10 -0.6021 0.0034 0 15 11 -1.0172 -0.0025 0 15 12 0.7167 0.0052 0 15 13 -0.6739 -0.0046 0 16 0 5.0938 0.0045 0 16 1 1.5421 0.0021 0 16 2 -1.1520 -0.0022 0 16 3 -1.5952 -0.0062 0 16 4 -2.4256 -0.0044 0 16 5 1.7159 0.0040 0 16 6 0.3606 -0.0089 0 16 7 -1.4426 -0.0073 0 16 8 1.3831 -0.0034 0 16 9 -0.5216 0.0065 0 16 10 0.4757 0.0016 0 16 11 1.6640 0.0017 0 16 12 -0.8623 -0.0059 0 17 1 1.2002 0.0024 0 17 2 2.8801 0.0050 0 17 3 -0.7948 -0.0055 0 17 4 -0.9342 0.0050 0 17 5 -1.2874 -0.0015 0 17 6 -0.8378 -0.0032 0 17 7 2.2290 -0.0030 0 17 8 -1.1037 0.0009 0 17 9 -1.1557 -0.0028 0 17 10 1.5412 -0.0023 0 17 11 0.1434 -0.0052 0 18 0 -2.2323 -0.0038 0 18 1 1.1067 0.0124 0 18 2 1.3577 -0.0041 0 18 3 1.7938 0.0003 0 18 4 -0.1584 -0.0016 0 18 5 -2.0260 -0.0032 0 18 6 0.8133 0.0066 0 18 7 -0.1880 0.0054 0 18 8 -0.6440 -0.0069 0 18 9 0.7591 -0.0019 0 18 10 -0.8259 0.0036 0 19 1 -1.1041 -0.0084 0 19 2 -0.0956 0.0035 0 19 3 1.0435 0.0088 0 19 4 0.4436 -0.0059 0 19 5 0.8682 -0.0010 0 19 6 -0.8880 0.0047 0 19 7 -1.1704 -0.0042 0 19 8 1.2156 -0.0041 0 20 0 0.1413 -0.0212 0 20 1 -0.8705 -0.0154 0 20 2 -0.8360 0.0127 0 20 3 -0.2173 0.0033 0 20 4 1.0158 0.0040 0 20 5 0.4203 0.0046 0 20 6 -0.8494 -0.0060 0 21 1 0.0032 0.0034 0 21 2 -0.2128 -0.0155 1 0 1 64.9876 -0.0133 1 0 3 -10.5046 -0.0185 1 0 5 -11.5257 -0.0122 1 0 7 0.1582 0.0028 1 0 9 11.8246 0.0149 1 0 11 -4.3358 -0.0033 1 0 13 -1.3773 -0.0550 1 0 15 3.1426 -0.0345 1 0 19 0.7666 -0.0010 1 1 1 21.6778 0.0542 1 1 2 14.5308 0.0958 1 1 3 21.3547 -0.0300 1 1 4 -5.3885 -0.0300 1 1 5 0.9233 -0.0163 1 1 6 -4.0742 -0.0515 1 1 7 -11.3269 0.0158 1 1 8 5.2439 -0.0016 1 1 9 3.6321 0.0212 1 1 10 2.0056 -0.0150 1 1 11 6.1300 0.0487 1 1 12 -1.8732 -0.0285 1 1 13 -4.6540 0.0430 1 1 14 1.2716 -0.0153 1 1 15 1.9019 -0.0057 1 1 16 0.7706 0.0262 1 1 19 2.2924 0.0126 1 2 1 -27.3263 0.0275 1 2 2 31.1934 0.0318 1 2 3 14.6220 0.0505 1 2 4 10.2585 0.0609 1 2 5 5.0377 -0.0447 1 2 6 -5.8969 -0.0084 1 2 7 1.1556 -0.0079 1 2 8 -4.3215 0.0201 1 2 9 -5.9824 -0.0261 1 2 10 7.0132 0.0199 1 2 11 4.0774 -0.0017 1 2 12 0.4771 0.0392 1 2 13 1.0565 -0.0196 1 2 14 -1.3554 -0.0209 1 2 15 -1.0636 0.0286 1 2 16 1.4342 0.0228 1 2 18 0.7427 0.0144 1 2 19 -1.5125 -0.0170 1 3 1 -16.0936 -0.0408 1 3 2 -12.7382 -0.0160 1 3 3 5.3968 0.0603 1 3 4 13.5250 0.0148 1 3 5 2.8386 0.0200 1 3 6 7.4727 0.0099 1 3 7 2.6515 -0.0032 1 3 8 -8.6176 -0.0149 1 3 9 -0.1824 0.0235 1 3 10 -1.8299 0.0019 1 3 11 -0.7405 0.0193 1 3 12 4.7504 0.0041 1 3 13 3.3756 0.0054 1 3 14 -1.8921 -0.0054 1 3 15 -1.1564 -0.0003 1 3 16 0.4712 -0.0152 1 3 17 2.7241 0.0253 1 3 18 -0.5889 -0.0021 1 4 1 -18.9284 -0.0179 1 4 2 -30.3469 -0.0199 1 4 3 -8.0995 -0.0081 1 4 4 0.6441 -0.0010 1 4 5 6.6559 0.0282 1 4 6 6.9594 0.0089 1 4 7 -2.1668 -0.0153 1 4 8 4.8235 0.0045 1 4 9 -1.3083 0.0003 1 4 10 -6.2399 0.0117 1 4 11 -1.1354 -0.0033 1 4 12 1.9239 0.0263 1 4 13 0.4407 0.0171 1 4 14 1.6891 0.0125 1 4 15 0.2060 -0.0223 1 4 16 -0.6024 -0.0069 1 4 17 0.5128 0.0001 1 4 18 0.6831 -0.0020 1 5 1 -1.4106 0.0121 1 5 2 -10.2845 0.0126 1 5 3 -15.1053 -0.0158 1 5 4 -9.0864 0.0108 1 5 5 1.7887 0.0090 1 5 6 -2.4745 -0.0084 1 5 7 5.1830 0.0148 1 5 8 4.4745 -0.0055 1 5 9 -1.7242 -0.0114 1 5 10 -0.3849 -0.0170 1 5 11 -0.9312 0.0119 1 5 12 -3.9425 0.0044 1 5 13 -0.4351 0.0186 1 5 14 2.8220 0.0168 1 5 15 0.1755 -0.0019 1 5 16 -0.7205 0.0005 1 5 17 -1.5550 -0.0103 1 5 18 2.1196 -0.0047 1 6 1 17.3247 0.0359 1 6 2 10.4349 0.0092 1 6 3 -8.4996 0.0056 1 6 4 -8.5960 0.0259 1 6 5 -7.6636 -0.0008 1 6 6 -0.1519 0.0060 1 6 7 2.7581 0.0102 1 6 8 -1.6553 0.0064 1 6 9 2.7283 -0.0054 1 6 10 3.5052 -0.0066 1 6 11 -2.1274 -0.0141 1 6 12 -2.3669 -0.0055 1 6 13 0.4758 0.0152 1 6 14 -1.5269 -0.0024 1 6 15 0.9181 0.0144 1 6 16 -0.0433 0.0048 1 6 17 -0.4524 -0.0041 1 6 18 -0.4301 -0.0049 1 7 1 12.3797 0.0064 1 7 2 9.2191 -0.0058 1 7 3 5.0405 0.0121 1 7 4 -2.1178 0.0056 1 7 5 -5.6038 0.0059 1 7 6 -0.9627 0.0138 1 7 7 -3.7322 -0.0039 1 7 8 -0.1513 0.0098 1 7 9 3.0353 0.0145 1 7 10 -0.0371 0.0022 1 7 11 0.5149 -0.0133 1 7 12 2.6273 0.0018 1 7 13 -2.4245 -0.0079 1 7 14 -1.3185 0.0132 1 7 15 0.5788 0.0041 1 7 16 0.5075 -0.0048 1 7 17 0.4654 0.0024 1 7 18 -1.4066 -0.0032 1 8 1 -5.0880 0.0014 1 8 2 2.1106 0.0099 1 8 3 10.8957 0.0008 1 8 4 2.9962 -0.0194 1 8 5 0.3315 0.0142 1 8 6 -4.2336 0.0046 1 8 7 -2.1545 -0.0039 1 8 8 1.6536 -0.0063 1 8 9 -2.1402 0.0065 1 8 10 -1.0629 0.0087 1 8 11 3.5223 0.0081 1 8 12 -0.2556 -0.0169 1 8 13 -0.3863 0.0067 1 8 14 0.8424 0.0176 1 8 15 -1.3937 0.0069 1 8 16 0.5230 -0.0039 1 8 17 0.4869 -0.0036 1 9 1 -7.9172 0.0079 1 9 2 1.9692 0.0193 1 9 3 1.4890 -0.0046 1 9 4 5.1374 0.0025 1 9 5 2.7609 0.0025 1 9 6 -1.4563 0.0021 1 9 7 0.9176 -0.0012 1 9 8 -1.8284 -0.0040 1 9 9 -1.8703 -0.0083 1 9 10 1.6358 0.0040 1 9 11 -1.5876 -0.0054 1 9 12 -0.6535 0.0013 1 9 13 2.6110 -0.0078 1 9 14 -0.7580 0.0073 1 9 15 -0.7107 0.0219 1 9 16 -0.0543 0.0120 1 9 17 -0.4611 0.0014 1 10 1 4.9561 -0.0052 1 10 2 -3.7796 0.0021 1 10 3 -3.4140 0.0083 1 10 4 3.1793 0.0109 1 10 5 2.3235 -0.0012 1 10 6 3.3408 -0.0032 1 10 7 -1.0829 0.0115 1 10 8 -2.1309 0.0014 1 10 9 2.4391 -0.0020 1 10 10 -1.1342 -0.0118 1 10 11 -2.1516 0.0065 1 10 12 1.4572 -0.0054 1 10 13 -0.7539 -0.0136 1 10 14 -0.3673 -0.0110 1 10 15 1.0919 0.0141 1 10 16 -1.3714 0.0267 1 11 1 2.1615 -0.0067 1 11 2 -2.6669 -0.0094 1 11 3 0.0240 0.0008 1 11 4 -2.3217 0.0031 1 11 5 2.1680 -0.0076 1 11 6 2.3186 0.0070 1 11 7 -0.9560 0.0004 1 11 8 1.6290 -0.0000 1 11 9 -0.7461 -0.0027 1 11 10 -1.0325 0.0091 1 11 11 2.1114 -0.0035 1 11 12 -1.3334 -0.0017 1 11 13 -1.7525 -0.0082 1 11 14 1.5523 -0.0147 1 11 15 -0.4112 -0.0091 1 11 16 -0.0508 0.0164 1 12 1 -3.4342 -0.0067 1 12 2 4.4250 -0.0070 1 12 3 -0.5447 0.0032 1 12 4 -2.0783 -0.0107 1 12 5 -0.4274 -0.0003 1 12 6 -0.4629 0.0023 1 12 7 3.4880 -0.0047 1 12 8 -0.2109 -0.0072 1 12 9 -2.5043 0.0012 1 12 10 2.0530 -0.0044 1 12 11 0.0814 0.0013 1 12 12 -1.2303 0.0003 1 12 13 1.1744 0.0009 1 12 14 -0.8509 -0.0128 1 12 15 -0.4444 -0.0149 1 13 1 0.0972 -0.0085 1 13 2 0.0636 0.0041 1 13 3 0.2998 -0.0004 1 13 4 0.7492 -0.0039 1 13 5 -3.1129 0.0026 1 13 6 0.9463 -0.0042 1 13 7 1.3526 0.0019 1 13 8 -0.8708 0.0057 1 13 9 1.6574 -0.0115 1 13 10 -1.2602 -0.0091 1 13 11 -1.4271 -0.0004 1 13 12 2.1426 0.0042 1 13 13 -0.1173 -0.0047 1 13 14 -1.2577 -0.0059 1 13 15 0.3311 -0.0119 1 14 1 -1.8971 -0.0027 1 14 2 -3.7352 -0.0062 1 14 3 1.4181 -0.0101 1 14 4 -0.1391 0.0074 1 14 5 0.6139 -0.0022 1 14 6 -0.9545 -0.0063 1 14 7 -2.2481 0.0057 1 14 8 3.3167 0.0043 1 14 9 0.5869 0.0018 1 14 10 -1.9841 -0.0021 1 14 11 0.8395 -0.0041 1 14 12 -0.0861 -0.0006 1 14 13 -0.6569 0.0007 1 14 14 0.6872 0.0025 1 15 1 -1.3359 -0.0002 1 15 2 -0.4514 -0.0129 1 15 3 -2.2627 -0.0037 1 15 4 0.8880 -0.0002 1 15 5 1.2901 -0.0055 1 15 6 -2.6693 -0.0041 1 15 7 0.7703 -0.0048 1 15 8 0.1144 -0.0001 1 15 9 -0.3805 0.0105 1 15 10 2.1983 0.0002 1 15 11 -0.4480 -0.0040 1 15 12 -1.4055 -0.0017 1 15 13 0.7822 0.0140 1 16 1 3.8898 0.0023 1 16 2 0.2842 0.0016 1 16 3 -1.1801 -0.0013 1 16 4 -0.3531 -0.0056 1 16 5 -1.4048 -0.0023 1 16 6 2.0682 0.0024 1 16 7 -0.4902 -0.0062 1 16 8 -2.6540 -0.0013 1 16 9 1.6785 -0.0045 1 16 10 0.9133 0.0019 1 16 11 -0.4421 -0.0017 1 16 12 0.4549 0.0031 1 17 1 1.5695 0.0033 1 17 2 1.7460 -0.0006 1 17 3 0.9834 0.0013 1 17 4 -2.3218 -0.0043 1 17 5 0.7031 0.0053 1 17 6 0.8130 0.0028 1 17 7 -1.4641 0.0018 1 17 8 0.6595 -0.0050 1 17 9 -0.6759 0.0020 1 17 10 -0.7505 0.0020 1 17 11 1.1293 0.0024 1 18 1 -1.1105 -0.0036 1 18 2 1.4998 0.0069 1 18 3 0.4588 -0.0025 1 18 4 1.0018 0.0007 1 18 5 -0.2972 0.0007 1 18 6 -1.7991 -0.0015 1 18 7 1.4771 -0.0021 1 18 8 0.3829 0.0071 1 18 9 -1.3407 0.0056 1 19 1 -0.9678 0.0092 1 19 2 -0.8602 0.0062 1 19 3 1.1585 -0.0008 1 19 4 1.0367 0.0039 1 19 5 -1.2038 -0.0020 1 19 6 0.2029 -0.0059 1 19 7 0.1801 0.0052 1 19 8 -0.4621 0.0003 1 20 1 -0.5085 -0.0069 1 20 2 -0.5806 -0.0076 1 20 3 -0.1575 0.0071 1 20 4 -0.2623 0.0056 1 20 5 0.7910 0.0017 1 20 6 0.2051 0.0079 1 21 1 0.3490 -0.0225 1 21 2 -0.3780 -0.0064 2 0 2 25.1700 -0.0230 2 0 4 3.1377 -0.0152 2 0 6 -13.3890 -0.0073 2 0 8 5.7334 0.0164 2 0 10 7.7191 0.0133 2 0 12 -4.0926 0.0025 2 0 14 2.5466 -0.0536 2 0 16 -0.2780 -0.0119 2 1 2 13.0756 0.0526 2 1 3 7.8495 0.1063 2 1 4 10.0747 -0.0363 2 1 5 -2.8681 -0.0447 2 1 6 0.7101 -0.0004 2 1 7 -2.0849 -0.0165 2 1 8 -10.6891 0.0109 2 1 9 5.1965 0.0024 2 1 10 5.3209 0.0300 2 1 11 1.0510 -0.0016 2 1 12 1.3863 0.0356 2 1 13 -0.1219 -0.0626 2 1 14 -2.0463 0.0578 2 1 15 1.4280 0.0338 2 1 16 -0.0724 -0.0105 2 2 2 -6.1593 0.0819 2 2 3 10.8518 0.0402 2 2 4 1.2486 0.0240 2 2 5 7.6745 0.0536 2 2 6 8.7582 -0.0357 2 2 7 -8.5707 -0.0125 2 2 8 -2.2464 0.0005 2 2 9 -1.9137 0.0308 2 2 10 -2.9434 -0.0117 2 2 11 4.1968 0.0373 2 2 12 4.6720 -0.0218 2 2 13 -1.2353 0.0254 2 2 14 -1.1196 -0.0041 2 2 15 0.0186 -0.0207 2 2 16 2.6358 0.0350 2 2 18 -2.7721 -0.0200 2 3 2 -13.0147 -0.0265 2 3 3 -5.7231 -0.0134 2 3 4 2.0126 0.0687 2 3 5 7.5893 0.0136 2 3 6 -1.6595 0.0029 2 3 7 5.4051 -0.0002 2 3 8 2.5505 0.0101 2 3 9 -8.0873 -0.0121 2 3 10 -2.7368 0.0184 2 3 11 1.0956 -0.0019 2 3 12 0.4976 0.0417 2 3 13 1.7849 0.0148 2 3 14 0.9734 -0.0220 2 3 15 -0.6657 -0.0156 2 3 16 0.6030 0.0201 2 3 18 2.2515 0.0256 2 4 2 -15.1043 -0.0358 2 4 3 -12.0793 0.0060 2 4 4 -1.0447 0.0063 2 4 5 -5.4268 -0.0041 2 4 6 1.5344 0.0224 2 4 7 8.0256 0.0098 2 4 8 -1.2916 -0.0216 2 4 9 0.4439 0.0023 2 4 10 -1.0675 -0.0076 2 4 11 -4.4334 0.0154 2 4 12 -2.0862 0.0066 2 4 13 2.8575 0.0260 2 4 14 0.9669 0.0080 2 4 15 -0.7220 0.0128 2 4 16 -2.0409 -0.0267 2 4 17 2.1649 0.0013 2 4 18 2.4441 0.0042 2 5 2 -1.7794 0.0049 2 5 3 -7.8391 0.0187 2 5 4 -8.4923 -0.0082 2 5 5 -4.1953 0.0088 2 5 6 3.2029 0.0141 2 5 7 -3.7862 -0.0061 2 5 8 2.6504 0.0084 2 5 9 4.9596 -0.0106 2 5 10 -0.7377 -0.0004 2 5 11 -3.3479 -0.0202 2 5 12 -0.2440 0.0064 2 5 13 -1.4990 0.0027 2 5 14 0.0181 0.0267 2 5 15 0.5787 0.0133 2 5 16 -0.8883 -0.0014 2 5 17 -0.1850 -0.0027 2 5 18 -0.5757 -0.0087 2 6 2 9.5485 0.0243 2 6 3 2.2049 0.0033 2 6 4 -5.3424 0.0053 2 6 5 0.5244 0.0247 2 6 6 -5.1661 -0.0034 2 6 7 -2.2103 0.0090 2 6 8 2.7335 0.0087 2 6 9 0.8532 0.0092 2 6 10 0.3736 -0.0114 2 6 11 3.0645 -0.0002 2 6 12 -1.4047 -0.0105 2 6 13 -3.0776 -0.0037 2 6 14 0.5873 0.0133 2 6 15 0.4183 0.0008 2 6 16 0.9277 0.0143 2 6 17 -2.6326 0.0024 2 6 18 -0.8759 0.0036 2 7 2 12.5171 0.0043 2 7 3 6.6722 -0.0213 2 7 4 3.4572 0.0115 2 7 5 -2.9785 0.0126 2 7 6 -2.8358 0.0016 2 7 7 1.7567 0.0026 2 7 8 -1.9798 0.0030 2 7 9 -2.4882 0.0064 2 7 10 3.4730 0.0109 2 7 11 1.4569 -0.0005 2 7 12 -1.2465 -0.0091 2 7 13 1.1819 0.0162 2 7 14 -1.6407 -0.0050 2 7 15 0.1092 0.0018 2 7 16 0.5665 0.0028 2 7 17 -0.3490 0.0125 2 8 2 1.1170 -0.0053 2 8 3 5.2836 -0.0007 2 8 4 5.0393 0.0030 2 8 5 -0.4840 -0.0119 2 8 6 1.9311 0.0106 2 8 7 -0.6198 0.0007 2 8 8 -2.9976 -0.0077 2 8 9 1.2624 -0.0021 2 8 10 -0.5388 0.0054 2 8 11 -1.7864 -0.0046 2 8 12 3.0477 0.0071 2 8 13 0.1018 -0.0061 2 8 14 -1.3660 0.0148 2 8 15 -0.3890 0.0133 2 8 16 -0.4705 0.0049 2 8 17 1.5765 -0.0027 2 9 2 -7.1725 0.0098 2 9 3 1.8994 0.0226 2 9 4 2.4648 -0.0130 2 9 5 4.2039 -0.0036 2 9 6 0.9154 0.0089 2 9 7 -2.7306 0.0047 2 9 8 2.4481 -0.0036 2 9 9 0.2791 -0.0061 2 9 10 -3.2549 -0.0085 2 9 11 1.2584 0.0064 2 9 12 0.1226 -0.0156 2 9 13 -0.8184 -0.0123 2 9 14 1.2323 0.0050 2 9 15 -1.3223 0.0246 2 9 16 -0.6739 0.0096 2 10 2 -1.2881 0.0052 2 10 3 -3.3298 0.0015 2 10 4 0.3147 0.0000 2 10 5 3.3267 0.0051 2 10 6 -0.9940 -0.0017 2 10 7 1.8213 0.0000 2 10 8 0.7940 0.0080 2 10 9 -1.8964 -0.0019 2 10 10 2.0584 0.0014 2 10 11 -0.2397 -0.0077 2 10 12 -2.4236 -0.0035 2 10 13 1.3836 -0.0170 2 10 14 0.4436 -0.0160 2 10 15 -0.5297 -0.0004 2 10 16 -0.2224 0.0169 2 11 2 0.7313 -0.0075 2 11 3 -3.8801 -0.0086 2 11 4 -0.9581 0.0024 2 11 5 -1.5963 0.0013 2 11 6 2.9131 -0.0094 2 11 7 1.7054 -0.0006 2 11 8 -3.1337 -0.0015 2 11 9 1.6605 0.0028 2 11 10 1.3376 -0.0036 2 11 11 -1.5723 0.0030 2 11 12 0.9117 0.0013 2 11 13 0.0254 -0.0052 2 11 14 -0.9975 -0.0247 2 11 15 1.2685 -0.0205 2 12 2 -0.7130 -0.0035 2 12 3 1.0570 -0.0069 2 12 4 -3.4966 0.0014 2 12 5 -1.0057 -0.0060 2 12 6 2.0630 -0.0007 2 12 7 -1.4405 -0.0001 2 12 8 1.3813 -0.0065 2 12 9 0.0179 -0.0102 2 12 10 -2.1454 -0.0003 2 12 11 1.8002 -0.0003 2 12 12 1.1079 0.0019 2 12 13 -1.8045 -0.0015 2 12 14 0.4402 -0.0081 2 12 15 0.2519 -0.0210 2 13 2 1.5167 -0.0099 2 13 3 0.7726 0.0039 2 13 4 -0.4882 0.0010 2 13 5 -0.4098 -0.0071 2 13 6 -3.5543 0.0034 2 13 7 2.0750 0.0027 2 13 8 2.1321 -0.0001 2 13 9 -2.5294 -0.0003 2 13 10 0.1483 -0.0082 2 13 11 0.7310 -0.0039 2 13 12 -1.1206 -0.0003 2 13 13 0.8014 0.0038 2 13 14 0.1667 -0.0012 2 14 2 -0.8857 -0.0072 2 14 3 0.0699 0.0018 2 14 4 2.5414 -0.0083 2 14 5 -2.8066 0.0012 2 14 6 -0.8052 -0.0029 2 14 7 0.8165 -0.0036 2 14 8 -1.2565 0.0105 2 14 9 1.8654 0.0053 2 14 10 0.5175 -0.0044 2 14 11 -2.3057 -0.0031 2 14 12 0.4110 0.0045 2 14 13 1.0029 0.0061 2 15 2 -1.6727 0.0022 2 15 3 0.6129 -0.0140 2 15 4 -0.9393 -0.0026 2 15 5 1.4906 0.0048 2 15 6 0.7988 -0.0059 2 15 7 -3.8068 -0.0041 2 15 8 0.6380 -0.0015 2 15 9 1.9529 0.0015 2 15 10 -0.8496 0.0072 2 15 11 0.1198 -0.0018 2 15 12 0.2346 -0.0006 2 16 2 1.7995 -0.0008 2 16 3 -1.9264 -0.0024 2 16 4 0.0185 0.0018 2 16 5 2.3381 -0.0007 2 16 6 -1.5343 0.0029 2 16 7 0.0184 0.0013 2 16 8 -0.1514 -0.0071 2 16 9 -1.6259 0.0045 2 16 10 1.1196 0.0031 2 16 11 0.9950 -0.0015 2 17 2 0.7415 0.0029 2 17 3 0.4714 0.0044 2 17 4 0.5749 -0.0017 2 17 5 -2.0524 -0.0055 2 17 6 1.3383 0.0040 2 17 7 1.5748 0.0056 2 17 8 -2.0250 0.0087 2 17 9 -0.5644 0.0004 2 17 10 0.4538 0.0029 2 18 2 0.4775 -0.0020 2 18 3 1.8471 0.0017 2 18 4 -1.4517 0.0003 2 18 5 -0.2775 -0.0039 2 18 6 0.9034 -0.0032 2 18 7 -0.6109 0.0037 2 18 8 0.4831 0.0004 2 18 9 0.0672 0.0042 2 19 2 0.0116 0.0013 2 19 3 -0.5006 0.0040 2 19 4 0.8250 0.0038 2 19 5 0.6624 0.0059 2 19 6 -1.4512 -0.0012 2 19 7 -0.1127 -0.0119 2 20 2 -1.2213 0.0052 2 20 3 -0.0038 -0.0025 2 20 4 0.9722 0.0021 2 20 5 -0.1605 0.0117 3 0 3 12.1920 -0.0247 3 0 5 1.2977 -0.0218 3 0 7 -11.9659 0.0039 3 0 9 6.8526 0.0213 3 0 11 2.1429 0.0101 3 0 13 -1.1498 0.0063 3 0 15 0.4576 -0.0371 3 1 3 -2.1626 0.0318 3 1 4 5.2883 0.0812 3 1 5 12.6895 -0.0237 3 1 6 -4.7642 -0.0488 3 1 7 -5.1499 0.0065 3 1 8 -0.6449 0.0180 3 1 9 -5.7471 0.0171 3 1 10 3.0496 0.0028 3 1 11 4.1833 0.0147 3 1 12 0.2882 -0.0144 3 1 13 -1.7432 0.0483 3 1 14 0.6375 -0.0567 3 1 15 1.0824 0.0516 3 1 16 0.9536 0.0629 3 1 18 2.1050 -0.0082 3 2 3 -3.7356 0.0875 3 2 4 5.6022 0.0446 3 2 5 -0.9284 -0.0015 3 2 6 4.2472 0.0282 3 2 7 7.5120 -0.0160 3 2 8 -8.1722 -0.0003 3 2 9 -4.2893 -0.0032 3 2 10 -0.2583 0.0274 3 2 11 0.4613 0.0027 3 2 12 0.8451 0.0514 3 2 13 1.9835 -0.0467 3 2 14 -1.0636 -0.0059 3 2 15 1.1934 0.0237 3 2 16 -0.9948 0.0013 3 2 18 -0.3900 0.0302 3 3 3 -1.9139 0.0037 3 3 4 -7.5711 -0.0188 3 3 5 -3.7897 0.0530 3 3 6 9.6569 0.0111 3 3 7 0.5133 -0.0094 3 3 8 1.0933 -0.0100 3 3 9 -0.0662 0.0137 3 3 10 -4.4741 -0.0073 3 3 11 -3.6052 0.0268 3 3 12 2.1630 -0.0013 3 3 13 1.1417 0.0270 3 3 14 -0.0637 0.0167 3 3 15 -2.4123 -0.0301 3 3 16 1.5625 -0.0166 3 3 17 3.5444 0.0323 3 4 3 -7.0493 -0.0297 3 4 4 -6.3925 0.0146 3 4 5 2.3866 0.0118 3 4 6 -4.8590 -0.0079 3 4 7 0.5066 0.0082 3 4 8 7.0611 0.0059 3 4 9 0.9297 -0.0122 3 4 10 -3.1026 0.0009 3 4 11 -1.1403 -0.0185 3 4 12 -1.5011 0.0142 3 4 13 -0.6670 0.0255 3 4 14 0.4892 0.0230 3 4 15 -0.7750 -0.0079 3 4 16 0.0090 0.0072 3 4 17 -1.1917 -0.0198 3 4 18 2.2302 0.0103 3 5 3 -2.6629 0.0019 3 5 4 2.2023 0.0260 3 5 5 -3.7489 -0.0044 3 5 6 -5.4741 0.0095 3 5 7 2.4133 0.0114 3 5 8 0.9015 -0.0055 3 5 9 1.1052 0.0069 3 5 10 3.2139 -0.0102 3 5 11 0.1654 0.0019 3 5 12 -3.7746 -0.0176 3 5 13 -0.4516 0.0088 3 5 14 0.6912 0.0050 3 5 16 -2.6956 0.0044 3 5 17 -2.3639 0.0009 3 6 3 5.5933 0.0120 3 6 4 0.1911 0.0080 3 6 5 -3.4711 0.0116 3 6 6 2.7792 0.0161 3 6 7 -2.1517 -0.0035 3 6 8 -3.4258 0.0092 3 6 9 2.4131 0.0019 3 6 10 3.4311 0.0152 3 6 11 -0.9550 -0.0074 3 6 12 0.8100 0.0048 3 6 13 -0.8506 -0.0101 3 6 14 -0.9545 -0.0033 3 6 15 1.0066 0.0107 3 6 16 -0.8743 0.0142 3 6 17 -0.2364 0.0133 3 7 3 6.5372 0.0010 3 7 4 -0.2064 -0.0168 3 7 5 3.2367 0.0083 3 7 6 0.7880 0.0107 3 7 7 -2.9453 0.0024 3 7 8 -0.0788 -0.0043 3 7 9 0.5600 0.0047 3 7 10 -2.2116 -0.0004 3 7 11 2.6290 0.0096 3 7 12 1.9862 0.0051 3 7 13 -1.8888 -0.0025 3 7 14 -0.3801 0.0111 3 7 15 -0.9365 -0.0025 3 7 16 2.2875 0.0039 3 7 17 0.0183 0.0012 3 8 3 1.4941 -0.0079 3 8 4 4.2952 -0.0148 3 8 5 2.2596 0.0074 3 8 6 -2.3654 0.0009 3 8 7 1.5636 0.0040 3 8 8 2.0547 -0.0024 3 8 9 -3.8001 -0.0097 3 8 10 0.1240 -0.0031 3 8 11 1.5201 0.0005 3 8 12 -1.0369 -0.0143 3 8 13 1.6087 0.0090 3 8 14 -1.0208 0.0108 3 8 15 -1.0248 0.0091 3 8 16 0.5524 -0.0076 3 9 3 -2.0935 -0.0012 3 9 4 3.0999 0.0161 3 9 5 -0.5771 -0.0110 3 9 6 0.7635 -0.0026 3 9 7 2.5649 0.0112 3 9 8 -2.2473 0.0032 3 9 9 1.1106 -0.0058 3 9 10 1.0204 -0.0033 3 9 11 -2.8763 -0.0123 3 9 12 1.0374 -0.0057 3 9 13 1.3465 -0.0185 3 9 14 -0.3510 -0.0054 3 9 15 -0.1812 0.0057 3 9 16 -1.9606 0.0186 3 10 3 -2.2565 0.0128 3 10 4 -2.2808 0.0007 3 10 5 0.9967 -0.0105 3 10 6 3.4751 0.0004 3 10 7 -3.1672 0.0012 3 10 8 0.4035 0.0022 3 10 9 2.5299 0.0055 3 10 10 -1.7510 -0.0050 3 10 11 0.2391 0.0037 3 10 12 0.6235 -0.0044 3 10 13 -0.9814 -0.0185 3 10 14 1.4734 -0.0292 3 10 15 0.1251 -0.0004 3 10 16 -0.7663 0.0072 3 11 3 -2.5850 -0.0040 3 11 4 -3.4471 -0.0068 3 11 5 2.2473 0.0015 3 11 6 -1.5662 -0.0045 3 11 7 0.2534 -0.0103 3 11 8 1.4046 -0.0008 3 11 9 -2.4592 -0.0013 3 11 10 0.8363 0.0012 3 11 11 1.7743 0.0002 3 11 12 -1.7689 0.0044 3 11 13 -0.1659 -0.0038 3 11 14 0.8199 -0.0148 3 11 15 0.3415 -0.0249 3 12 3 -0.9148 -0.0030 3 12 4 0.1863 -0.0024 3 12 5 -3.9687 0.0014 3 12 6 -0.2776 -0.0027 3 12 7 3.3733 -0.0015 3 12 8 -2.3196 -0.0018 3 12 9 -0.9078 -0.0060 3 12 10 1.1303 -0.0054 3 12 11 -1.0897 -0.0017 3 12 12 0.0560 0.0022 3 12 13 0.6312 0.0086 3 12 14 -1.1084 -0.0024 3 13 3 3.6264 -0.0058 3 13 4 -1.2997 -0.0017 3 13 5 -2.5729 0.0023 3 13 6 1.2359 -0.0027 3 13 7 -1.6685 0.0066 3 13 8 0.7715 0.0038 3 13 9 1.4324 -0.0004 3 13 10 -2.3313 -0.0027 3 13 11 -0.7300 -0.0017 3 13 12 1.4983 0.0016 3 13 13 -0.6585 0.0047 3 13 14 -0.5236 0.0039 3 14 3 0.4880 -0.0107 3 14 4 0.8492 0.0064 3 14 5 2.4192 -0.0057 3 14 6 -3.7118 -0.0016 3 14 7 -1.2646 -0.0021 3 14 8 2.5443 0.0028 3 14 9 -0.5391 0.0099 3 14 10 -0.6629 0.0042 3 14 11 0.5587 -0.0036 3 14 12 -0.8529 0.0029 3 14 13 -0.1611 0.0060 3 15 3 -1.3017 0.0041 3 15 4 3.5327 -0.0077 3 15 5 -0.3424 0.0004 3 15 6 -0.7805 0.0032 3 15 7 0.5031 -0.0064 3 15 8 -1.9767 -0.0017 3 15 9 0.2454 0.0075 3 15 10 1.8514 0.0013 3 15 11 -0.7836 -0.0002 3 15 12 -0.9006 -0.0025 3 16 3 0.9190 -0.0023 3 16 4 -1.7640 -0.0084 3 16 5 0.5907 0.0030 3 16 6 3.0559 0.0065 3 16 7 -1.6738 0.0049 3 16 8 -1.6419 0.0014 3 16 9 0.7852 -0.0046 3 16 10 0.0045 0.0086 3 16 11 -0.0805 0.0029 3 17 3 -1.1549 0.0016 3 17 4 -1.4725 0.0003 3 17 5 1.4765 -0.0065 3 17 6 -0.2335 -0.0014 3 17 7 0.2671 0.0086 3 17 8 0.7125 0.0023 3 17 9 -1.2473 0.0057 3 17 10 -0.5468 0.0085 3 18 3 0.2719 0.0064 3 18 4 1.2116 0.0060 3 18 5 -1.7121 -0.0050 3 18 6 -0.6911 -0.0125 3 18 7 1.5314 -0.0045 3 18 8 0.1344 0.0058 3 19 3 1.5197 -0.0035 3 19 4 -0.0477 0.0104 3 19 5 -0.4737 0.0056 3 19 6 0.1577 -0.0027 3 19 7 -0.2858 -0.0049 3 20 3 -0.6076 -0.0050 3 20 4 0.3153 -0.0032 4 0 4 13.9870 -0.0282 4 0 6 -5.8458 -0.0310 4 0 8 -5.9096 0.0214 4 0 10 4.0592 0.0002 4 0 12 -0.9399 0.0232 4 0 14 1.0139 -0.0049 4 0 16 -3.7293 -0.0125 4 1 4 -1.3794 0.0172 4 1 5 2.6355 0.0311 4 1 6 10.5108 -0.0095 4 1 7 -4.6447 -0.0225 4 1 8 -6.2429 0.0076 4 1 9 -0.1193 0.0199 4 1 10 -0.8204 0.0210 4 1 11 0.8157 0.0061 4 1 12 1.0978 -0.0035 4 1 13 0.0465 -0.0468 4 1 14 0.2873 0.0629 4 1 15 -0.1253 -0.0176 4 1 16 -0.8713 0.0425 4 2 4 -8.4693 0.0589 4 2 5 7.8912 0.0410 4 2 6 3.3685 -0.0196 4 2 7 0.8717 0.0004 4 2 8 2.5048 -0.0012 4 2 9 -4.3007 0.0220 4 2 10 -3.4034 -0.0010 4 2 11 0.1925 0.0210 4 2 12 1.8302 -0.0126 4 2 13 -0.5083 0.0496 4 2 14 -0.9582 -0.0463 4 2 15 -0.3817 -0.0230 4 2 16 4.7501 0.0363 4 2 17 -2.8249 0.0239 4 3 4 1.2398 0.0218 4 3 5 -4.9219 -0.0237 4 3 6 -3.1372 0.0260 4 3 7 8.4173 0.0011 4 3 8 2.6233 -0.0011 4 3 9 -1.4505 -0.0111 4 3 10 -1.9685 0.0088 4 3 11 -0.7295 -0.0067 4 3 12 -1.6679 0.0432 4 3 13 0.8906 0.0051 4 3 14 -1.3217 -0.0034 4 3 15 1.0661 0.0051 4 3 16 -1.5461 -0.0189 4 3 17 1.2546 -0.0020 4 4 4 -0.6879 -0.0184 4 4 5 -7.7620 0.0168 4 4 6 0.9651 0.0127 4 4 7 0.4326 -0.0098 4 4 8 1.5878 -0.0024 4 4 9 3.2967 0.0045 4 4 10 1.9732 -0.0056 4 4 11 -3.4216 0.0041 4 4 12 -1.0837 -0.0111 4 4 13 0.1399 0.0117 4 4 14 1.4953 0.0321 4 4 15 -2.3958 0.0143 4 4 17 2.2766 0.0074 4 5 4 -2.7139 0.0138 4 5 5 3.4007 0.0326 4 5 6 -1.5016 -0.0053 4 5 7 -4.8047 0.0066 4 5 8 0.8599 0.0054 4 5 9 4.4191 0.0024 4 5 10 0.3013 0.0122 4 5 11 0.5575 -0.0092 4 5 12 -0.1624 -0.0038 4 5 13 -1.0274 -0.0080 4 5 14 0.5188 0.0152 4 5 15 -0.5732 0.0111 4 5 16 -0.3124 0.0232 4 5 17 -2.2083 -0.0057 4 6 4 3.1848 0.0100 4 6 5 2.9347 0.0070 4 6 6 -2.5394 0.0191 4 6 7 -1.1484 0.0099 4 6 8 0.3788 -0.0068 4 6 9 -1.9416 0.0077 4 6 10 1.5201 0.0028 4 6 11 3.4513 0.0178 4 6 12 -0.9544 -0.0037 4 6 13 -0.9931 0.0015 4 6 14 -0.5705 -0.0083 4 6 15 1.8007 0.0060 4 6 16 1.4370 0.0065 4 6 17 -3.6157 0.0112 4 7 4 3.1266 -0.0086 4 7 5 -2.0780 -0.0005 4 7 6 1.0852 0.0102 4 7 7 2.8945 0.0041 4 7 8 -3.1476 -0.0003 4 7 9 -1.9856 -0.0109 4 7 10 2.2009 0.0036 4 7 11 -0.3499 -0.0012 4 7 12 1.1558 0.0083 4 7 13 0.4092 0.0092 4 7 14 -1.7497 -0.0003 4 7 15 1.2533 -0.0069 4 7 16 -0.2484 0.0012 4 8 4 -0.4286 -0.0027 4 8 5 -0.2961 -0.0160 4 8 6 3.0415 0.0075 4 8 7 -1.0736 0.0087 4 8 8 -0.6586 -0.0005 4 8 9 1.8044 -0.0068 4 8 10 -2.7746 -0.0114 4 8 11 -0.3031 -0.0082 4 8 12 2.5115 -0.0034 4 8 13 -0.2740 -0.0076 4 8 14 0.4626 0.0047 4 8 15 -2.3859 0.0065 4 8 16 0.2437 0.0044 4 9 4 -0.6988 -0.0137 4 9 5 3.6472 0.0048 4 9 6 -1.7279 -0.0027 4 9 7 -1.6477 0.0032 4 9 8 3.4878 0.0088 4 9 9 -1.3811 0.0013 4 9 10 -1.1553 -0.0068 4 9 11 0.9945 -0.0018 4 9 12 -1.2023 -0.0157 4 9 13 1.6134 -0.0188 4 9 14 0.6533 -0.0089 4 9 15 -1.0559 0.0094 4 10 4 1.1482 0.0093 4 10 5 -0.3968 -0.0040 4 10 6 -1.6840 -0.0142 4 10 7 2.5736 0.0006 4 10 8 -1.9745 0.0068 4 10 9 -0.5010 0.0013 4 10 10 2.0843 0.0033 4 10 11 -1.7886 -0.0003 4 10 12 -0.9316 0.0017 4 10 13 0.8648 -0.0106 4 10 14 0.4371 -0.0175 4 10 15 1.4556 -0.0223 4 11 4 -2.7285 0.0020 4 11 5 -3.0962 -0.0089 4 11 6 3.8843 -0.0040 4 11 7 -1.2776 -0.0033 4 11 8 -2.0115 -0.0063 4 11 9 1.3797 0.0003 4 11 10 -0.8503 -0.0011 4 11 11 -0.7002 0.0011 4 11 12 0.4479 0.0082 4 11 13 -1.3919 0.0081 4 11 14 0.1973 -0.0168 4 12 4 -3.7531 -0.0015 4 12 5 1.1901 0.0039 4 12 6 -1.2851 0.0023 4 12 7 -0.7872 -0.0037 4 12 8 2.0620 -0.0010 4 12 9 -1.6754 0.0018 4 12 10 -1.5572 -0.0035 4 12 11 1.3375 -0.0021 4 12 12 -0.4804 0.0024 4 12 13 -1.1722 0.0068 4 12 14 -0.4129 0.0079 4 13 4 3.6511 -0.0007 4 13 5 -2.0134 -0.0008 4 13 6 -3.2530 0.0013 4 13 7 2.3943 -0.0011 4 13 8 0.1655 0.0103 4 13 9 -1.1688 0.0046 4 13 10 0.5488 0.0016 4 13 11 -0.5695 -0.0017 4 13 12 -0.7398 0.0010 4 13 13 0.4816 0.0055 4 14 4 1.8437 -0.0107 4 14 5 -1.2891 0.0041 4 14 6 1.0757 -0.0054 4 14 7 -1.6096 0.0003 4 14 8 -0.9111 0.0008 4 14 9 2.0553 0.0071 4 14 10 -0.0743 0.0043 4 14 11 -1.5000 0.0038 4 14 12 0.3438 0.0002 4 15 4 -0.7560 0.0025 4 15 5 4.0390 -0.0003 4 15 6 -0.1365 0.0047 4 15 7 -2.4966 -0.0027 4 15 8 0.5512 -0.0056 4 15 9 0.4020 0.0014 4 15 10 -0.3899 0.0119 4 15 11 0.4065 -0.0031 4 16 4 1.1299 -0.0060 4 16 5 0.5212 -0.0046 4 16 6 -0.0295 0.0056 4 16 7 1.3332 0.0066 4 16 8 -0.8877 -0.0022 4 16 9 -1.3708 0.0063 4 16 10 0.7496 0.0030 4 17 4 -1.5441 -0.0041 4 17 5 -1.8511 -0.0128 4 17 6 1.8178 -0.0037 4 17 7 0.9482 0.0043 4 17 8 -0.9129 0.0086 4 17 9 -0.2753 -0.0036 4 18 4 -1.0340 0.0098 4 18 5 0.0753 -0.0012 4 18 6 -0.2773 -0.0116 4 18 7 -0.2210 -0.0067 4 18 8 0.7671 -0.0021 4 19 4 1.4250 0.0115 4 19 5 0.1485 0.0178 4 19 6 -0.9175 -0.0044 5 0 5 11.1171 -0.0438 5 0 7 -6.3801 -0.0228 5 0 9 -0.7426 0.0233 5 0 11 0.7633 -0.0165 5 0 13 0.4320 0.0327 5 0 15 -1.5717 -0.0065 5 1 5 4.7861 0.0090 5 1 6 0.7422 -0.0191 5 1 7 4.1568 0.0017 5 1 8 -2.2612 0.0276 5 1 9 -3.1930 0.0123 5 1 10 -0.1726 -0.0015 5 1 11 1.0024 0.0025 5 1 12 0.1043 0.0069 5 1 13 -0.6130 0.0025 5 1 14 -0.2318 -0.0620 5 1 15 3.3607 0.0567 5 1 16 -1.1692 0.0167 5 1 17 -4.4109 0.0345 5 2 5 -6.5490 0.0203 5 2 6 7.0827 0.0190 5 2 7 4.5864 -0.0145 5 2 8 -0.3925 -0.0021 5 2 9 -1.0452 0.0042 5 2 10 -0.8289 0.0342 5 2 11 -0.8620 0.0059 5 2 12 -0.0589 0.0231 5 2 13 -0.3424 -0.0365 5 2 14 0.4121 0.0289 5 2 15 0.4735 -0.0284 5 2 16 -0.9916 -0.0082 5 2 17 3.2286 0.0310 5 3 5 -1.3347 0.0325 5 3 6 -0.2561 -0.0205 5 3 7 0.5510 -0.0006 5 3 8 3.6899 -0.0127 5 3 9 2.3971 0.0186 5 3 10 -1.2583 -0.0002 5 3 11 -2.0752 0.0152 5 3 12 0.5025 -0.0105 5 3 13 0.6070 0.0439 5 3 14 -0.3464 0.0088 5 3 15 -4.0488 -0.0186 5 3 16 2.8719 -0.0044 5 3 17 1.1606 0.0002 5 4 5 -0.1291 -0.0078 5 4 6 -6.1755 0.0122 5 4 7 -0.9067 0.0052 5 4 8 3.4843 -0.0011 5 4 9 2.1050 -0.0026 5 4 10 -0.1164 0.0044 5 4 11 0.9546 -0.0059 5 4 12 -1.2522 0.0121 5 4 13 0.7373 0.0063 5 4 14 -1.0732 0.0122 5 4 15 0.4736 0.0219 5 4 16 -1.7132 0.0013 5 5 5 -1.2609 0.0231 5 5 6 -1.5938 0.0361 5 5 7 -0.7656 -0.0045 5 5 8 -1.5680 0.0015 5 5 9 -0.2063 0.0039 5 5 10 4.0466 0.0073 5 5 11 0.1770 0.0129 5 5 12 -0.7663 -0.0064 5 5 13 -0.9179 -0.0056 5 5 14 1.7041 0.0045 5 5 15 1.8104 0.0163 5 5 16 -2.9197 0.0053 5 6 5 0.8768 0.0227 5 6 6 3.3650 0.0058 5 6 7 -1.7813 0.0130 5 6 8 -3.9797 0.0008 5 6 9 1.5616 -0.0061 5 6 10 0.3729 0.0111 5 6 11 0.7733 0.0047 5 6 12 1.0440 0.0108 5 6 13 -1.0607 -0.0018 5 6 14 0.5544 -0.0050 5 6 15 0.5963 -0.0048 5 6 16 0.7049 0.0153 5 7 5 2.6246 -0.0158 5 7 6 0.7048 0.0095 5 7 7 -1.5934 0.0132 5 7 8 1.6031 -0.0058 5 7 9 -2.1386 -0.0069 5 7 10 -1.8763 -0.0104 5 7 11 2.3159 0.0025 5 7 12 0.8040 0.0030 5 7 13 0.0925 0.0037 5 7 14 -1.2387 0.0006 5 7 15 -1.2158 0.0020 5 8 5 -0.0934 -0.0006 5 8 6 -2.8178 -0.0041 5 8 7 3.3786 0.0083 5 8 8 0.1506 0.0077 5 8 9 -2.5309 -0.0053 5 8 10 0.3857 -0.0114 5 8 11 -0.8575 -0.0082 5 8 12 0.4358 -0.0103 5 8 13 1.9340 -0.0042 5 8 14 -1.7526 0.0058 5 8 15 0.5599 -0.0046 5 9 5 -2.7280 -0.0172 5 9 6 2.1974 -0.0010 5 9 7 -0.1657 0.0058 5 9 8 -1.7075 0.0104 5 9 9 2.0262 0.0024 5 9 10 -1.1917 -0.0002 5 9 11 -2.3639 -0.0044 5 9 12 0.9356 -0.0053 5 9 13 -0.1785 -0.0103 5 9 14 2.0189 -0.0137 5 9 15 -0.7982 -0.0048 5 10 5 2.6054 -0.0023 5 10 6 0.8088 -0.0063 5 10 7 -3.1325 -0.0059 5 10 8 1.4980 0.0017 5 10 9 0.0282 0.0080 5 10 10 -1.4245 0.0017 5 10 11 0.3315 0.0037 5 10 12 -1.9719 0.0063 5 10 13 -0.2471 -0.0044 5 10 14 0.9295 -0.0155 5 11 5 0.2633 0.0026 5 11 6 -2.5257 -0.0117 5 11 7 2.1152 -0.0076 5 11 8 -0.5114 0.0032 5 11 9 -1.9520 0.0006 5 11 10 1.2592 -0.0009 5 11 11 -0.2772 0.0001 5 11 12 -1.5666 0.0056 5 11 13 -0.8061 0.0083 5 11 14 -1.0208 0.0053 5 12 5 -4.6054 0.0009 5 12 6 1.5403 -0.0010 5 12 7 0.9788 0.0030 5 12 8 -1.4822 0.0021 5 12 9 0.5043 0.0019 5 12 10 -0.0634 0.0020 5 12 11 -0.8203 -0.0030 5 12 12 0.4058 0.0009 5 12 13 -0.8176 0.0110 5 13 5 1.2861 0.0017 5 13 6 -0.5150 0.0025 5 13 7 -1.9353 -0.0004 5 13 8 1.6054 -0.0004 5 13 9 0.6727 0.0109 5 13 10 -1.4951 0.0054 5 13 11 0.2001 0.0038 5 13 12 0.5418 -0.0003 5 14 5 2.0724 -0.0038 5 14 6 -2.6337 0.0014 5 14 7 -0.0394 -0.0101 5 14 8 0.7286 0.0004 5 14 9 -0.5659 0.0051 5 14 10 0.3522 0.0092 5 14 11 0.2268 0.0006 5 14 12 -0.5372 0.0033 5 15 5 -0.3569 0.0029 5 15 6 1.6143 0.0006 5 15 7 0.0687 0.0021 5 15 8 -1.8969 -0.0058 5 15 9 0.3085 0.0012 5 15 10 0.9758 0.0017 5 15 11 -0.4260 0.0074 5 16 5 1.1110 -0.0070 5 16 6 1.9424 0.0068 5 16 7 -0.7960 0.0056 5 16 8 -0.4756 0.0006 5 16 9 0.0909 -0.0074 5 16 10 -0.2453 0.0127 5 17 5 -0.2561 -0.0082 5 17 6 -0.7125 -0.0109 5 17 7 0.8625 0.0043 5 17 8 0.6601 -0.0020 5 18 5 -1.4738 -0.0030 5 18 6 -0.4303 -0.0098 5 18 7 0.8177 -0.0065 5 19 5 0.1422 0.0172 6 0 6 4.3582 -0.0562 6 0 8 -2.3010 0.0021 6 0 10 0.7109 -0.0004 6 0 12 -0.0709 -0.0001 6 0 14 2.2151 0.0221 6 0 16 -4.6581 0.0052 6 1 6 5.1724 0.0103 6 1 7 0.2391 -0.0229 6 1 8 -0.2792 0.0110 6 1 9 -0.3057 0.0605 6 1 10 -0.2650 0.0122 6 1 11 -0.0578 -0.0159 6 1 12 -0.2086 -0.0165 6 1 13 0.4103 0.0017 6 1 14 1.2688 0.0144 6 1 15 -0.7769 -0.0407 6 1 16 1.8397 0.0394 6 2 6 -1.2250 -0.0154 6 2 7 2.9104 -0.0194 6 2 8 2.3608 0.0144 6 2 9 0.0402 0.0270 6 2 10 -1.4680 0.0088 6 2 11 -0.0625 0.0225 6 2 12 0.6277 0.0029 6 2 13 0.1518 0.0301 6 2 14 -2.4865 -0.0375 6 2 15 1.4731 0.0070 6 2 16 2.9359 -0.0111 6 3 6 -2.7480 0.0231 6 3 7 1.7320 -0.0125 6 3 8 2.3884 -0.0091 6 3 9 0.0704 -0.0199 6 3 10 0.5338 0.0334 6 3 11 -0.1445 0.0126 6 3 12 -0.1452 0.0244 6 3 13 -0.3051 -0.0100 6 3 14 -0.2872 0.0296 6 3 15 0.3633 0.0014 6 3 16 -2.3840 -0.0131 6 4 6 -1.6691 0.0081 6 4 7 -1.7906 0.0072 6 4 8 -1.2659 -0.0125 6 4 9 2.5500 0.0053 6 4 10 1.7862 0.0032 6 4 11 -1.0471 0.0107 6 4 12 -0.4091 -0.0054 6 4 13 0.3869 0.0150 6 4 14 2.4643 0.0143 6 4 15 -2.4997 0.0097 6 4 16 -1.3750 0.0069 6 5 6 0.0178 0.0187 6 5 7 -4.4876 0.0233 6 5 8 -0.4565 0.0012 6 5 9 1.2420 0.0028 6 5 10 -0.1412 0.0018 6 5 11 1.4888 0.0020 6 5 12 -0.6485 0.0108 6 5 13 0.4132 -0.0024 6 5 14 0.2192 -0.0022 6 5 15 0.8200 0.0117 6 6 6 -0.9882 0.0299 6 6 7 0.8563 0.0037 6 6 8 -0.8095 0.0007 6 6 9 -3.2756 -0.0031 6 6 10 1.3523 -0.0029 6 6 11 1.3100 0.0112 6 6 12 0.3300 0.0033 6 6 13 -0.8562 0.0002 6 6 14 -1.2683 0.0003 6 6 15 2.6141 -0.0016 6 7 6 2.4173 -0.0069 6 7 7 2.4377 0.0090 6 7 8 -2.9581 0.0057 6 7 9 -0.5792 -0.0142 6 7 10 -0.7157 -0.0054 6 7 11 -0.4177 -0.0026 6 7 12 1.7096 -0.0015 6 7 13 -0.7202 0.0059 6 7 14 -0.5267 0.0003 6 7 15 0.2035 -0.0097 6 8 6 1.7674 0.0004 6 8 7 -1.9563 0.0118 6 8 8 1.7277 0.0071 6 8 9 -0.1322 -0.0020 6 8 10 -2.9930 -0.0051 6 8 11 -0.2638 -0.0100 6 8 12 0.1793 -0.0019 6 8 13 0.8055 -0.0036 6 8 14 0.8446 -0.0060 6 8 15 -3.2657 0.0066 6 9 6 -3.5107 -0.0099 6 9 7 0.8311 0.0028 6 9 8 1.4471 0.0094 6 9 9 -1.2780 0.0136 6 9 10 -0.2277 -0.0036 6 9 11 -1.4800 -0.0005 6 9 12 -1.8565 0.0007 6 9 13 1.5999 -0.0084 6 9 14 -1.0162 0.0004 6 10 6 0.8430 -0.0102 6 10 7 0.8711 -0.0050 6 10 8 -1.9271 0.0072 6 10 9 1.0158 0.0037 6 10 10 0.7561 0.0031 6 10 11 -2.1258 0.0036 6 10 12 -0.5745 0.0028 6 10 13 -1.9328 0.0058 6 10 14 0.6342 -0.0026 6 11 6 1.9870 -0.0039 6 11 7 -1.8232 -0.0045 6 11 8 0.1103 -0.0025 6 11 9 0.7404 0.0038 6 11 10 -0.7624 0.0032 6 11 11 0.8415 -0.0009 6 11 12 -0.9317 0.0034 6 11 13 -1.2486 0.0074 6 12 6 -2.5055 -0.0004 6 12 7 0.6546 -0.0064 6 12 8 1.1483 0.0043 6 12 9 -1.3934 0.0081 6 12 10 0.2763 0.0050 6 12 11 0.8176 0.0008 6 12 12 -0.0361 -0.0021 6 13 6 -0.6429 -0.0035 6 13 7 0.9677 -0.0036 6 13 8 -0.7414 0.0013 6 13 9 0.0664 0.0066 6 13 10 0.4204 0.0097 6 13 11 -0.4124 0.0023 6 13 12 0.2917 0.0024 6 14 6 1.2183 0.0001 6 14 7 -1.8119 -0.0033 6 14 8 -0.3920 -0.0106 6 14 9 1.0180 0.0020 6 14 10 -0.4044 0.0045 6 14 11 -0.4613 0.0082 6 15 6 -0.2862 0.0077 6 15 7 -0.6891 -0.0026 6 15 8 0.2390 -0.0061 6 15 9 -0.4826 -0.0056 6 15 10 -0.1922 0.0076 6 16 6 0.3419 -0.0008 6 16 7 1.3051 0.0083 6 16 8 -0.6768 -0.0009 6 16 9 -0.7754 0.0001 6 17 6 0.8238 -0.0025 6 17 7 0.2706 0.0014 6 17 8 -0.1780 0.0065 6 18 6 -0.6512 -0.0077 7 0 7 -0.1923 -0.0475 7 0 9 0.4759 0.0146 7 0 11 0.0742 -0.0203 7 0 13 1.3065 0.0226 7 0 15 0.8170 0.0089 7 1 7 1.4613 0.0293 7 1 8 0.4605 0.0314 7 1 9 -0.8727 0.0150 7 1 10 -0.0597 0.0405 7 1 11 0.2735 -0.0005 7 1 12 0.4014 -0.0033 7 1 13 -1.1735 -0.0111 7 1 14 0.6619 -0.0065 7 1 15 3.0798 0.0119 7 2 7 1.6863 -0.0266 7 2 8 -0.0791 -0.0423 7 2 9 -0.0788 0.0437 7 2 10 0.1899 0.0539 7 2 11 -0.1365 0.0067 7 2 12 -0.3804 0.0028 7 2 13 -0.2218 -0.0004 7 2 14 0.7021 0.0256 7 2 15 -1.0702 -0.0210 7 3 7 -1.7539 -0.0147 7 3 8 0.7281 -0.0157 7 3 9 1.8758 0.0079 7 3 10 -0.4159 -0.0055 7 3 11 -0.8437 0.0318 7 3 12 0.1666 0.0088 7 3 13 1.2894 0.0222 7 3 14 -0.9155 -0.0011 7 3 15 -1.6626 0.0145 7 4 7 -2.1094 0.0179 7 4 8 1.2167 0.0089 7 4 9 -0.0946 -0.0298 7 4 10 0.4560 0.0026 7 4 11 0.4712 0.0127 7 4 12 -0.4386 0.0155 7 4 13 0.3287 -0.0041 7 4 14 -0.0576 0.0131 7 4 15 1.2000 0.0097 7 5 7 0.5591 0.0150 7 5 8 -3.0575 0.0059 7 5 9 -0.5438 0.0005 7 5 10 1.8648 0.0031 7 5 11 0.1506 0.0013 7 5 12 -0.1537 -0.0012 7 5 13 -1.3801 0.0076 7 5 14 1.5063 0.0009 7 5 15 1.3254 0.0003 7 6 7 -1.7094 0.0174 7 6 8 -1.7079 -0.0022 7 6 9 -0.1925 0.0003 7 6 10 -1.1157 0.0011 7 6 11 1.1040 -0.0049 7 6 12 0.1110 0.0059 7 6 13 -0.7065 0.0034 7 6 14 0.0804 -0.0047 7 7 7 0.9904 0.0053 7 7 8 1.4386 -0.0002 7 7 9 -2.7464 -0.0020 7 7 10 -1.4074 -0.0107 7 7 11 0.0943 -0.0002 7 7 12 0.2004 0.0042 7 7 13 1.0228 -0.0047 7 7 14 -2.2010 0.0028 7 8 7 2.7535 0.0063 7 8 8 -0.4484 0.0187 7 8 9 -0.4317 0.0009 7 8 10 -0.9527 -0.0102 7 8 11 -2.3690 0.0034 7 8 12 0.5794 -0.0038 7 8 13 -0.1005 0.0005 7 8 14 -0.6678 0.0039 7 9 7 -1.7286 0.0028 7 9 8 0.6059 0.0135 7 9 9 1.7168 0.0050 7 9 10 -1.4064 0.0088 7 9 11 -1.1526 -0.0042 7 9 12 -1.2843 -0.0005 7 9 13 -1.0337 0.0065 7 10 7 -0.8955 -0.0054 7 10 8 1.0969 -0.0031 7 10 9 -0.0956 0.0135 7 10 10 0.7445 0.0062 7 10 11 0.2605 -0.0035 7 10 12 -2.1182 0.0044 7 10 13 0.2354 0.0006 7 11 7 1.2214 -0.0071 7 11 8 -1.2244 0.0029 7 11 9 -0.2193 0.0062 7 11 10 1.5966 0.0027 7 11 11 -0.1658 0.0030 7 11 12 0.5940 -0.0005 7 12 7 -0.6955 -0.0034 7 12 8 -0.6607 0.0017 7 12 9 0.5485 0.0064 7 12 10 -0.6323 0.0067 7 12 11 0.6666 0.0053 7 12 12 0.4305 0.0025 7 13 7 -0.9802 -0.0104 7 13 8 0.9104 -0.0055 7 13 9 -0.6609 0.0037 7 13 10 -0.5878 0.0087 7 13 11 0.0589 0.0096 7 14 7 0.4798 -0.0064 7 14 8 -0.5307 -0.0113 7 14 9 -0.5307 -0.0049 7 14 10 0.0499 0.0079 7 15 7 -0.2220 0.0062 7 15 8 -0.9886 -0.0070 7 15 9 0.0571 -0.0056 7 16 7 -0.3434 0.0075 7 16 8 0.1527 0.0031 7 17 7 0.5642 0.0046 8 0 8 -0.6714 -0.0290 8 0 10 0.3758 -0.0020 8 0 12 -0.2323 -0.0099 8 0 14 2.0918 0.0183 8 1 8 -0.9695 0.0520 8 1 9 0.2033 0.0821 8 1 10 -0.1403 0.0057 8 1 11 -0.1752 -0.0055 8 1 12 -0.2624 -0.0073 8 1 13 0.5182 0.0143 8 1 14 -0.3222 0.0027 8 1 15 0.5560 -0.0057 8 2 8 1.2689 0.0019 8 2 9 -0.1551 -0.0183 8 2 10 -0.8554 0.0428 8 2 11 -0.2334 0.0380 8 2 12 0.5669 -0.0017 8 2 13 -0.4592 0.0027 8 2 14 -0.9694 0.0032 8 2 15 0.9467 0.0095 8 3 8 0.2469 -0.0495 8 3 9 -0.2663 -0.0237 8 3 10 0.4418 0.0352 8 3 11 -0.1408 0.0126 8 3 12 -0.5478 0.0132 8 3 13 0.0881 -0.0002 8 3 14 0.3491 0.0129 8 4 8 -1.5434 0.0013 8 4 9 1.3106 0.0088 8 4 10 0.8995 -0.0233 8 4 11 -0.5357 0.0049 8 4 12 -0.3489 0.0144 8 4 13 -0.1103 0.0072 8 4 14 1.0501 -0.0015 8 5 8 -0.0824 0.0214 8 5 9 -0.4775 -0.0012 8 5 10 -0.2379 -0.0100 8 5 11 1.1510 0.0026 8 5 12 -0.7394 0.0056 8 5 13 0.0287 0.0006 8 5 14 -0.5644 0.0040 8 6 8 -1.2201 0.0045 8 6 9 -2.4111 -0.0044 8 6 10 0.1007 0.0045 8 6 11 -0.1782 0.0032 8 6 12 0.8205 -0.0039 8 6 13 -0.8720 0.0018 8 6 14 -1.2409 0.0044 8 7 8 -0.5889 0.0044 8 7 9 -0.2863 -0.0072 8 7 10 -2.0985 0.0018 8 7 11 -0.5927 0.0010 8 7 12 0.4184 -0.0011 8 7 13 -0.8275 0.0050 8 8 8 2.2650 0.0105 8 8 9 -0.1261 0.0110 8 8 10 -1.3571 -0.0011 8 8 11 -0.8463 -0.0087 8 8 12 -1.5442 0.0105 8 8 13 1.0413 0.0020 8 9 8 0.4437 0.0120 8 9 9 0.7034 0.0209 8 9 10 1.0985 -0.0050 8 9 11 -1.5830 0.0016 8 9 12 -0.4807 0.0027 8 9 13 -0.3175 0.0004 8 10 8 -0.9741 0.0050 8 10 9 1.5923 0.0020 8 10 10 0.5123 0.0110 8 10 11 0.3999 0.0054 8 10 12 0.0065 -0.0075 8 11 8 0.0571 -0.0036 8 11 9 -0.5901 0.0024 8 11 10 0.1378 0.0129 8 11 11 1.2554 0.0033 8 12 8 -0.6266 -0.0029 8 12 9 -1.3190 0.0070 8 12 10 0.2240 0.0068 8 12 11 -0.3281 0.0067 8 13 8 -0.9267 -0.0103 8 13 9 0.0102 0.0023 8 13 10 -0.7635 0.0040 8 14 8 0.1974 -0.0118 8 14 9 -0.2309 -0.0084 8 15 8 -0.0129 -0.0019 9 0 9 -0.0340 -0.0218 9 0 11 0.1536 -0.0226 9 0 13 -0.1488 0.0077 9 1 9 -0.8239 0.0482 9 1 10 -0.2083 0.0591 9 1 11 0.1510 -0.0080 9 1 12 -0.1725 -0.0163 9 1 13 -0.3922 0.0013 9 1 14 0.4324 0.0083 9 2 9 0.0427 0.0430 9 2 10 0.1222 0.0212 9 2 11 -0.7911 0.0123 9 2 12 -0.0143 0.0047 9 2 13 0.2370 -0.0048 9 2 14 -0.4541 0.0091 9 3 9 1.2876 -0.0345 9 3 10 -0.4126 -0.0119 9 3 11 -0.1686 0.0387 9 3 12 -0.1212 0.0055 9 3 13 -0.2463 -0.0009 9 3 14 -0.0349 0.0033 9 4 9 -0.4809 -0.0268 9 4 10 0.7467 0.0095 9 4 11 0.4830 0.0020 9 4 12 -0.8390 0.0082 9 4 13 0.1728 0.0072 9 5 9 -0.7203 0.0195 9 5 10 0.5839 -0.0006 9 5 11 -0.2172 -0.0094 9 5 12 0.6199 0.0080 9 5 13 -1.1225 0.0046 9 6 9 -0.8514 0.0070 9 6 10 -1.7165 -0.0013 9 6 11 0.6694 0.0036 9 6 12 -0.5415 0.0009 9 6 13 0.1145 0.0019 9 7 9 -1.2841 -0.0004 9 7 10 -0.5951 -0.0037 9 7 11 -1.3776 0.0061 9 7 12 -0.0097 0.0088 9 7 13 0.3291 -0.0026 9 8 9 1.3811 0.0055 9 8 10 -0.5413 -0.0023 9 8 11 -1.0082 0.0077 9 8 12 -0.0293 -0.0004 9 9 9 1.0964 0.0113 9 9 10 0.3387 0.0174 9 9 11 0.5947 -0.0105 9 9 12 -1.0499 -0.0008 9 10 9 -0.4537 0.0151 9 10 10 1.2935 0.0072 9 10 11 0.1095 0.0003 9 11 9 -0.2787 -0.0003 9 11 10 -0.2836 0.0031 9 11 11 -0.0487 0.0155 9 12 9 -0.8103 -0.0035 9 12 10 -1.0568 0.0044 9 13 9 -0.9133 -0.0051 10 0 10 0.3257 -0.0273 10 0 12 0.2657 -0.0189 10 1 10 -0.6237 0.0205 10 1 11 0.0468 0.0021 10 1 12 0.4718 -0.0105 10 1 13 -0.3216 -0.0025 10 2 10 -0.3599 0.0471 10 2 11 0.2171 0.0204 10 2 12 -0.7286 -0.0098 10 2 13 0.0816 0.0015 10 3 10 1.0928 0.0123 10 3 11 -0.8458 0.0053 10 3 12 -0.0187 0.0197 10 3 13 0.1288 -0.0076 10 4 10 -0.2419 -0.0241 10 4 11 0.4011 0.0188 10 4 12 0.2435 0.0112 10 4 13 -0.7165 0.0010 10 5 10 -0.3107 0.0072 10 5 11 0.5988 0.0034 10 5 12 -0.6552 0.0018 10 6 10 -0.3985 0.0094 10 6 11 -1.0975 0.0017 10 6 12 0.5749 0.0059 10 7 10 -1.2573 0.0027 10 7 11 -0.0393 0.0067 10 7 12 -0.6906 0.0029 10 8 10 0.7137 -0.0002 10 8 11 -0.4471 -0.0075 10 9 10 0.5329 -0.0028 10 9 11 0.0469 0.0070 10 10 10 -0.3900 0.0188 10 11 10 -0.4468 0.0065 11 0 11 0.9080 -0.0274 11 1 11 -0.5804 0.0011 11 1 12 0.1296 -0.0085 11 2 11 -0.4608 0.0219 11 2 12 0.5285 0.0009 11 3 11 0.8274 0.0290 11 3 12 -0.6578 0.0008 11 4 11 -0.5209 -0.0009 11 4 12 -0.0467 0.0224 11 5 11 -0.3152 0.0070 11 6 11 0.0301 0.0049 11 7 11 -0.6282 0.0055 0 0 0 0.0 0.0 ; _shelx_fab_checksum 45652 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O4 O -0.07231(14) 0.98928(14) 0.23210(14) 0.0385(6) Uani 1 1 d . . . . . O7 O 0.33475(14) 0.61547(13) 0.31428(15) 0.0365(6) Uani 1 1 d . . . . . O3 O -0.00099(15) 0.99963(14) 0.15609(14) 0.0399(6) Uani 1 1 d . . . . . O10 O 0.41231(14) 0.87171(13) 0.38980(15) 0.0381(6) Uani 1 1 d . . . . . O2 O -0.16627(15) 0.65113(15) 0.15495(14) 0.0415(7) Uani 1 1 d . . . . . O11 O 0.54961(14) 0.81139(14) 0.42473(15) 0.0381(6) Uani 1 1 d . . . . . O12 O 0.60849(15) 0.91213(13) 0.47537(16) 0.0417(7) Uani 1 1 d . . . . . H12 H 0.6423 0.9037 0.4570 0.063 Uiso 1 1 calc R . . . . O13 O 0.14117(16) 0.90104(14) 0.65938(14) 0.0418(7) Uani 1 1 d . . . . . O15 O 0.27272(17) 0.93236(15) 0.84557(15) 0.0456(7) Uani 1 1 d . . . . . H15 H 0.2804 0.9125 0.8875 0.068 Uiso 1 1 calc GR . . . . O8 O 0.43773(16) 0.71050(15) 0.37485(15) 0.0452(7) Uani 1 1 d . . . . . H8 H 0.4724 0.7400 0.3960 0.068 Uiso 1 1 calc GR . . . . O17 O 0.73712(16) 0.85432(15) 0.51221(18) 0.0507(7) Uani 1 1 d . . . . . H17 H 0.7326 0.8364 0.5511 0.076 Uiso 1 1 calc R . . . . O1 O -0.10085(15) 0.63623(18) 0.07408(15) 0.0520(8) Uani 1 1 d . . . . . N2 N 0.27716(17) 0.76006(15) 0.25313(17) 0.0314(7) Uani 1 1 d . . . . . H2 H 0.2633 0.7548 0.2927 0.038 Uiso 1 1 calc R . . . . O14 O 0.17644(17) 0.85588(17) 0.80296(16) 0.0506(7) Uani 1 1 d . . . . . O16 O 0.31912(18) 0.89272(17) 0.98699(17) 0.0552(8) Uani 1 1 d . . . . . H16 H 0.3455 0.8557 0.9979 0.083 Uiso 1 1 calc GR . . . . O5 O -0.08853(17) 0.72317(16) 0.52774(18) 0.0547(8) Uani 1 1 d . . . . . N1 N 0.02020(18) 0.77223(15) 0.52938(18) 0.0359(7) Uani 1 1 d . . . . . H1 H 0.0627 0.7658 0.5204 0.043 Uiso 1 1 calc R . . . . O19 O 0.0686(2) 0.61605(16) 0.58680(17) 0.0609(9) Uani 1 1 d . . . . . O6 O 0.27536(19) 0.71314(17) 0.14293(17) 0.0577(9) Uani 1 1 d . . . . . O9 O 0.4797(2) 0.66108(18) 0.49022(18) 0.0682(10) Uani 1 1 d . . . . . C36 C 0.06582(19) 0.96896(17) 0.43093(19) 0.0265(8) Uani 1 1 d . . . . . C43 C 0.1156(2) 0.98904(17) 0.2695(2) 0.0284(8) Uani 1 1 d . . . . . O18 O 0.2339(2) 0.73270(19) 0.3814(2) 0.0707(10) Uani 1 1 d . . . . . C37 C 0.1335(2) 0.99671(18) 0.48621(19) 0.0285(8) Uani 1 1 d . . . . . H37 H 0.1625 1.0305 0.4709 0.034 Uiso 1 1 calc R . . . . C31 C 0.0372(2) 0.99007(18) 0.3527(2) 0.0283(8) Uani 1 1 d . . . . . C47 C 0.2170(2) 0.91136(17) 0.2578(2) 0.0279(8) Uani 1 1 d . . . . . C35 C 0.0234(2) 0.91945(17) 0.4575(2) 0.0287(8) Uani 1 1 d . . . . . C48 C 0.1922(2) 0.96152(17) 0.30060(19) 0.0267(8) Uani 1 1 d . . . . . C40 C 0.0516(2) 0.89687(17) 0.5347(2) 0.0303(8) Uani 1 1 d . . . . . C32 C -0.0348(2) 0.96764(19) 0.3065(2) 0.0323(8) Uani 1 1 d . . . . . C44 C 0.0714(2) 0.97189(19) 0.1959(2) 0.0316(8) Uani 1 1 d . . . . . C25 C -0.0122(2) 0.65994(19) 0.4705(2) 0.0333(8) Uani 1 1 d . . . . . C30 C 0.0809(2) 1.03551(18) 0.3148(2) 0.0298(8) Uani 1 1 d . . . . . H30 H 0.1218 1.0637 0.3537 0.036 Uiso 1 1 calc R . . . . C20 C -0.0492(2) 0.65775(18) 0.3902(2) 0.0318(8) Uani 1 1 d . . . . . C46 C 0.1661(2) 0.89286(18) 0.1837(2) 0.0312(8) Uani 1 1 d . . . . . H46 H 0.1810 0.8583 0.1556 0.037 Uiso 1 1 calc R . . . . C50 C 0.3195(2) 0.95774(19) 0.3996(2) 0.0343(8) Uani 1 1 d . . . . . H50 H 0.3552 0.9748 0.4465 0.041 Uiso 1 1 calc R . . . . C21 C -0.0272(2) 0.60529(18) 0.3475(2) 0.0319(8) Uani 1 1 d . . . . . C39 C 0.1180(2) 0.92551(18) 0.5855(2) 0.0311(8) Uani 1 1 d . . . . . C16 C -0.0625(2) 0.60493(19) 0.2660(2) 0.0333(8) Uani 1 1 d . . . . . C51 C 0.3416(2) 0.90475(18) 0.3591(2) 0.0317(8) Uani 1 1 d . . . . . C34 C -0.0481(2) 0.89449(19) 0.4048(2) 0.0325(8) Uani 1 1 d . . . . . H34 H -0.0759 0.8601 0.4207 0.039 Uiso 1 1 calc R . . . . C49 C 0.2465(2) 0.98431(18) 0.3707(2) 0.0317(8) Uani 1 1 d . . . . . H49 H 0.2319 1.0192 0.3989 0.038 Uiso 1 1 calc R . . . . C10 C 0.2181(2) 0.64953(19) 0.2216(2) 0.0323(8) Uani 1 1 d . . . . . C11 C 0.2559(2) 0.60703(19) 0.2817(2) 0.0353(9) Uani 1 1 d . . . . . C8 C 0.0952(2) 0.59662(19) 0.2132(2) 0.0338(9) Uani 1 1 d . . . . . C9 C 0.1367(2) 0.64413(19) 0.1837(2) 0.0349(9) Uani 1 1 d . . . . . C33 C -0.0771(2) 0.91892(19) 0.3321(2) 0.0337(8) Uani 1 1 d . . . . . H33 H -0.1259 0.9032 0.2985 0.040 Uiso 1 1 calc R . . . . C45 C 0.0962(2) 0.92391(19) 0.1526(2) 0.0340(8) Uani 1 1 d . . . . . H45 H 0.0639 0.9133 0.1016 0.041 Uiso 1 1 calc R . . . . C55 C 0.3172(2) 0.82460(18) 0.2481(2) 0.0325(8) Uani 1 1 d . . . . . H55A H 0.3043 0.8377 0.1940 0.039 Uiso 1 1 calc R . . . . H55B H 0.3734 0.8175 0.2717 0.039 Uiso 1 1 calc R . . . . C7 C 0.0127(2) 0.5960(2) 0.1795(2) 0.0360(9) Uani 1 1 d . . . . . C19 C -0.1093(2) 0.70550(19) 0.3503(2) 0.0341(9) Uani 1 1 d . . . . . H19 H -0.1237 0.7412 0.3778 0.041 Uiso 1 1 calc R . . . . C18 C -0.1462(2) 0.7008(2) 0.2741(2) 0.0354(9) Uani 1 1 d . . . . . H18 H -0.1879 0.7313 0.2486 0.042 Uiso 1 1 calc R . . . . C52 C 0.2926(2) 0.88231(17) 0.2893(2) 0.0286(8) Uani 1 1 d . . . . . C17 C -0.1225(2) 0.6505(2) 0.2325(2) 0.0359(9) Uani 1 1 d . . . . . C38 C 0.1586(2) 0.97644(18) 0.5611(2) 0.0308(8) Uani 1 1 d . . . . . H38 H 0.2038 0.9969 0.5968 0.037 Uiso 1 1 calc R . . . . C28 C -0.0354(2) 1.0384(2) 0.1997(2) 0.0376(9) Uani 1 1 d . . . . . H28 H -0.0758 1.0696 0.1642 0.045 Uiso 1 1 calc R . . . . C58 C -0.0296(2) 0.72009(19) 0.5131(2) 0.0337(9) Uani 1 1 d . . . . . C54 C 0.5480(2) 0.8731(2) 0.4411(2) 0.0341(9) Uani 1 1 d . . . . . C56 C 0.2605(2) 0.7091(2) 0.2022(2) 0.0358(9) Uani 1 1 d . . . . . C57 C 0.0101(2) 0.84009(18) 0.5614(2) 0.0353(9) Uani 1 1 d . . . . . H57A H 0.0311 0.8376 0.6177 0.042 Uiso 1 1 calc R . . . . H57B H -0.0453 0.8515 0.5446 0.042 Uiso 1 1 calc R . . . . C29 C 0.0216(2) 1.0838(2) 0.2584(2) 0.0355(9) Uani 1 1 d . . . . . H29A H -0.0047 1.1125 0.2853 0.043 Uiso 1 1 calc R . . . . H29B H 0.0471 1.1159 0.2337 0.043 Uiso 1 1 calc R . . . . C41 C 0.2039(2) 0.9341(2) 0.7158(2) 0.0359(9) Uani 1 1 d . . . . . H41A H 0.1937 0.9851 0.7169 0.043 Uiso 1 1 calc R . . . . H41B H 0.2509 0.9280 0.7040 0.043 Uiso 1 1 calc R . . . . C3 C -0.0388(2) 0.5568(2) 0.2137(2) 0.0363(9) Uani 1 1 d . . . . . H3 H -0.0120 0.5141 0.2421 0.044 Uiso 1 1 calc R . . . . C13 C 0.1380(2) 0.55177(19) 0.2736(2) 0.0365(9) Uani 1 1 d . . . . . H13 H 0.1117 0.5177 0.2918 0.044 Uiso 1 1 calc R . . . . C12 C 0.2162(2) 0.55609(19) 0.3067(2) 0.0373(9) Uani 1 1 d . . . . . H12A H 0.2437 0.5247 0.3465 0.045 Uiso 1 1 calc R . . . . C4 C 0.0963(2) 0.6869(2) 0.1204(2) 0.0392(9) Uani 1 1 d . . . . . H4 H 0.1235 0.7196 0.1017 0.047 Uiso 1 1 calc R . . . . C42 C 0.2152(2) 0.9017(2) 0.7922(2) 0.0378(9) Uani 1 1 d . . . . . C6 C -0.0219(2) 0.6356(2) 0.1159(2) 0.0408(10) Uani 1 1 d . . . . . C5 C 0.0189(2) 0.6815(2) 0.0861(2) 0.0443(10) Uani 1 1 d . . . . . H5 H -0.0077 0.7087 0.0421 0.053 Uiso 1 1 calc R . . . . C24 C 0.0401(2) 0.6103(2) 0.5086(2) 0.0393(9) Uani 1 1 d . . . . . C14 C 0.3708(2) 0.6099(2) 0.3950(2) 0.0401(9) Uani 1 1 d . . . . . H14A H 0.3916 0.5618 0.4087 0.048 Uiso 1 1 calc R . . . . H14B H 0.3323 0.6183 0.4188 0.048 Uiso 1 1 calc R . . . . C22 C 0.0273(2) 0.55478(19) 0.3903(2) 0.0377(9) Uani 1 1 d . . . . . H22 H 0.0422 0.5187 0.3638 0.045 Uiso 1 1 calc R . . . . C23 C 0.0591(2) 0.5557(2) 0.4677(2) 0.0411(10) Uani 1 1 d . . . . . H23 H 0.0940 0.5199 0.4941 0.049 Uiso 1 1 calc R . . . . C53 C 0.4759(2) 0.9152(2) 0.4270(2) 0.0382(9) Uani 1 1 d . . . . . H53A H 0.4739 0.9320 0.4760 0.046 Uiso 1 1 calc R . . . . H53B H 0.4751 0.9567 0.3949 0.046 Uiso 1 1 calc R . . . . C15 C 0.4357(2) 0.6633(2) 0.4253(2) 0.0412(9) Uani 1 1 d . . . . . C2 C -0.1124(2) 0.5360(2) 0.1485(2) 0.0462(11) Uani 1 1 d . . . . . H2A H -0.1006 0.5033 0.1135 0.055 Uiso 1 1 calc R . . . . H2B H -0.1481 0.5123 0.1687 0.055 Uiso 1 1 calc R . . . . C1 C -0.1483(2) 0.6018(2) 0.1071(2) 0.0462(11) Uani 1 1 d . . . . . H1A H -0.1973 0.5885 0.0651 0.055 Uiso 1 1 calc R . . . . C64 C -0.0013(3) 0.3432(3) 0.2711(3) 0.0656(14) Uani 1 1 d . . . . . C66 C 0.7377(3) 0.7983(3) 0.4586(3) 0.0649(14) Uani 1 1 d . . . . . H66A H 0.6946 0.7654 0.4515 0.078 Uiso 1 1 calc R . . . . H66B H 0.7864 0.7715 0.4793 0.078 Uiso 1 1 calc R . . . . C67 C 0.2741(3) 0.8977(3) 1.0331(3) 0.0687(14) Uani 1 1 d . . . . . H67A H 0.2720 0.8508 1.0551 0.082 Uiso 0.54(4) 1 calc R . P A 1 H67B H 0.3000 0.9301 1.0760 0.082 Uiso 0.54(4) 1 calc R . P A 1 H67C H 0.3068 0.9046 1.0874 0.082 Uiso 0.46(4) 1 calc R . P A 2 H67D H 0.2420 0.8553 1.0282 0.082 Uiso 0.46(4) 1 calc R . P A 2 C26 C 0.1356(3) 0.5813(4) 0.6310(3) 0.0793(17) Uani 1 1 d . . . . . H26A H 0.1357 0.5322 0.6136 0.095 Uiso 0.694(6) 1 calc R . P B 1 H26B H 0.1417 0.5811 0.6854 0.095 Uiso 0.694(6) 1 calc R . P B 1 H26C H 0.1199 0.5322 0.6353 0.095 Uiso 0.306(6) 1 calc R . P B 2 H26D H 0.1677 0.5793 0.5994 0.095 Uiso 0.306(6) 1 calc R . P B 2 C65 C 0.7302(3) 0.8303(3) 0.3848(3) 0.0754(15) Uani 1 1 d . . . . . H65A H 0.7272 0.7931 0.3478 0.113 Uiso 1 1 calc GR . . . . H65B H 0.7751 0.8600 0.3915 0.113 Uiso 1 1 calc GR . . . . H65C H 0.6835 0.8590 0.3661 0.113 Uiso 1 1 calc GR . . . . C63 C -0.0155(4) 0.2701(3) 0.2724(3) 0.0860(19) Uani 1 1 d . . . . . H63A H -0.0296 0.2509 0.2208 0.129 Uiso 1 1 calc GR . . . . H63B H -0.0577 0.2623 0.2906 0.129 Uiso 1 1 calc GR . . . . H63C H 0.0309 0.2465 0.3065 0.129 Uiso 1 1 calc GR . . . . N3 N 0.0198(4) 0.3977(3) 0.2764(5) 0.130(3) Uani 1 1 d . . . . . C62 C 0.2616(4) 0.7694(3) 0.4522(3) 0.0778(16) Uani 1 1 d . . . . . H62A H 0.3031 0.8025 0.4537 0.093 Uiso 1 1 calc R . . . . H62B H 0.2821 0.7359 0.4952 0.093 Uiso 1 1 calc R . . . . C61 C 0.1949(4) 0.8082(4) 0.4572(4) 0.105(2) Uani 1 1 d . . . . . H61A H 0.1948 0.8060 0.5097 0.127 Uiso 1 1 calc R . . . . H61B H 0.1965 0.8581 0.4431 0.127 Uiso 1 1 calc R . . . . C59 C 0.1518(4) 0.7345(5) 0.3550(5) 0.138(4) Uani 1 1 d . . . . . H59A H 0.1311 0.7554 0.3034 0.165 Uiso 1 1 calc R . . . . H59B H 0.1316 0.6860 0.3517 0.165 Uiso 1 1 calc R . . . . C60 C 0.1276(4) 0.7740(5) 0.4044(6) 0.147(4) Uani 1 1 d . . . . . H60A H 0.1040 0.7431 0.4320 0.177 Uiso 1 1 calc R . . . . H60B H 0.0891 0.8094 0.3755 0.177 Uiso 1 1 calc R . . . . C68A C 0.1984(13) 0.922(2) 0.9947(11) 0.092(8) Uani 0.54(4) 1 d . . P A 1 H68A H 0.1991 0.9621 0.9628 0.138 Uiso 0.54(4) 1 calc GR . P A 1 H68B H 0.1758 0.9355 1.0320 0.138 Uiso 0.54(4) 1 calc GR . P A 1 H68C H 0.1677 0.8838 0.9625 0.138 Uiso 0.54(4) 1 calc GR . P A 1 C27A C 0.2033(5) 0.6275(5) 0.6175(6) 0.101(3) Uani 0.694(6) 1 d D . P B 1 O20A O 0.1877(4) 0.6903(7) 0.5843(4) 0.192(6) Uani 0.694(6) 1 d D . P B 1 H20A H 0.1683 0.6853 0.5368 0.288 Uiso 0.694(6) 1 calc R . P B 1 O21A O 0.2647(5) 0.6090(6) 0.6683(8) 0.233(8) Uani 0.694(6) 1 d D . P B 1 O20B O 0.2028(8) 0.5637(7) 0.7622(7) 0.084(4) Uani 0.306(6) 1 d . . P B 2 O21B O 0.2084(13) 0.6626(7) 0.7089(9) 0.131(8) Uani 0.306(6) 1 d . . P B 2 H21B H 0.2144 0.6756 0.6689 0.197 Uiso 0.306(6) 1 calc R . P B 2 C27B C 0.1833(12) 0.5989(12) 0.7008(13) 0.101(3) Uani 0.306(6) 1 d . . P B 2 C68B C 0.2211(15) 0.967(2) 0.9983(11) 0.085(8) Uani 0.46(4) 1 d . . P A 2 H68D H 0.2531 1.0093 1.0121 0.127 Uiso 0.46(4) 1 calc GR . P A 2 H68E H 0.1803 0.9701 1.0193 0.127 Uiso 0.46(4) 1 calc GR . P A 2 H68F H 0.1980 0.9631 0.9427 0.127 Uiso 0.46(4) 1 calc GR . P A 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 O4 0.0369(14) 0.0476(16) 0.0287(14) 0.0031(12) 0.0095(11) 0.0036(12) O7 0.0306(13) 0.0408(15) 0.0405(15) -0.0087(12) 0.0159(12) -0.0033(11) O3 0.0407(15) 0.0506(16) 0.0284(14) 0.0001(12) 0.0124(12) 0.0142(13) O10 0.0302(14) 0.0359(14) 0.0466(16) -0.0035(12) 0.0122(12) 0.0001(11) O2 0.0382(15) 0.0525(17) 0.0336(15) -0.0076(12) 0.0129(12) -0.0019(12) O11 0.0359(14) 0.0374(16) 0.0398(15) -0.0028(12) 0.0123(12) -0.0009(12) O12 0.0353(15) 0.0352(14) 0.0507(17) 0.0053(12) 0.0111(13) -0.0055(12) O13 0.0540(17) 0.0406(15) 0.0303(15) 0.0072(12) 0.0149(13) -0.0022(13) O15 0.0581(18) 0.0442(16) 0.0319(15) 0.0067(13) 0.0132(14) 0.0079(14) O8 0.0487(17) 0.0422(16) 0.0416(16) 0.0001(13) 0.0128(13) -0.0116(13) O17 0.0429(16) 0.0466(17) 0.0600(19) 0.0160(15) 0.0156(14) -0.0003(13) O1 0.0338(15) 0.087(2) 0.0344(16) -0.0068(15) 0.0117(12) -0.0086(15) N2 0.0387(17) 0.0279(16) 0.0346(17) -0.0042(13) 0.0216(14) -0.0001(13) O14 0.0476(17) 0.0606(19) 0.0425(17) 0.0139(14) 0.0150(14) -0.0004(15) O16 0.0602(19) 0.065(2) 0.0452(17) 0.0163(15) 0.0254(15) 0.0222(16) O5 0.0461(17) 0.0531(18) 0.072(2) -0.0264(16) 0.0299(16) -0.0119(14) N1 0.0457(19) 0.0265(16) 0.0445(19) -0.0034(14) 0.0270(16) -0.0035(14) O19 0.080(2) 0.0487(18) 0.0395(18) 0.0004(14) 0.0051(16) 0.0192(17) O6 0.077(2) 0.061(2) 0.0506(18) -0.0193(15) 0.0411(17) -0.0299(17) O9 0.081(2) 0.061(2) 0.0421(19) 0.0089(15) -0.0024(18) -0.0232(18) C36 0.0340(19) 0.0213(17) 0.0297(19) -0.0017(14) 0.0180(16) 0.0044(14) C43 0.0352(19) 0.0240(17) 0.029(2) 0.0010(14) 0.0160(16) -0.0001(15) O18 0.087(3) 0.066(2) 0.078(2) -0.0190(19) 0.052(2) -0.0139(19) C37 0.0350(19) 0.0250(18) 0.031(2) 0.0005(15) 0.0193(16) 0.0020(15) C31 0.0336(19) 0.0235(17) 0.031(2) -0.0002(15) 0.0151(16) 0.0048(15) C47 0.036(2) 0.0221(17) 0.0304(19) 0.0027(14) 0.0178(16) -0.0021(15) C35 0.036(2) 0.0220(17) 0.033(2) -0.0035(15) 0.0186(16) 0.0025(15) C48 0.0345(19) 0.0213(17) 0.0278(19) 0.0026(14) 0.0154(16) -0.0030(14) C40 0.045(2) 0.0213(18) 0.033(2) 0.0004(15) 0.0235(18) 0.0029(16) C32 0.037(2) 0.0311(19) 0.032(2) -0.0015(16) 0.0160(17) 0.0057(16) C44 0.034(2) 0.033(2) 0.029(2) 0.0057(16) 0.0135(16) 0.0041(16) C25 0.034(2) 0.0295(19) 0.036(2) -0.0058(16) 0.0128(17) -0.0043(16) C30 0.037(2) 0.0245(18) 0.0307(19) 0.0014(15) 0.0156(16) 0.0026(15) C20 0.0317(19) 0.0261(19) 0.040(2) -0.0060(16) 0.0155(17) -0.0044(15) C46 0.039(2) 0.0265(18) 0.033(2) -0.0019(15) 0.0181(17) -0.0001(16) C50 0.036(2) 0.033(2) 0.036(2) -0.0055(16) 0.0150(17) -0.0052(16) C21 0.0286(18) 0.0276(19) 0.042(2) -0.0083(16) 0.0157(17) -0.0069(15) C39 0.044(2) 0.0253(18) 0.0268(19) 0.0028(15) 0.0170(17) 0.0070(16) C16 0.0313(19) 0.032(2) 0.041(2) -0.0093(16) 0.0184(17) -0.0077(16) C51 0.032(2) 0.0288(19) 0.037(2) 0.0026(16) 0.0162(17) -0.0023(15) C34 0.038(2) 0.0267(19) 0.039(2) -0.0019(16) 0.0217(18) 0.0013(16) C49 0.041(2) 0.0258(18) 0.034(2) -0.0011(15) 0.0201(17) -0.0014(16) C10 0.036(2) 0.032(2) 0.035(2) -0.0139(16) 0.0190(17) -0.0044(16) C11 0.036(2) 0.0290(19) 0.047(2) -0.0155(18) 0.0219(18) -0.0042(16) C8 0.035(2) 0.0295(19) 0.041(2) -0.0161(17) 0.0195(18) -0.0070(16) C9 0.039(2) 0.035(2) 0.037(2) -0.0153(17) 0.0207(18) -0.0062(17) C33 0.035(2) 0.0315(19) 0.037(2) -0.0078(16) 0.0165(17) 0.0001(16) C45 0.041(2) 0.035(2) 0.028(2) -0.0028(16) 0.0149(17) -0.0034(17) C55 0.037(2) 0.0289(19) 0.035(2) -0.0001(16) 0.0182(17) 0.0002(16) C7 0.037(2) 0.037(2) 0.039(2) -0.0168(17) 0.0201(18) -0.0073(17) C19 0.036(2) 0.0284(19) 0.042(2) -0.0063(16) 0.0193(18) -0.0029(16) C18 0.033(2) 0.034(2) 0.040(2) 0.0000(17) 0.0150(18) 0.0011(16) C52 0.035(2) 0.0228(18) 0.032(2) 0.0002(15) 0.0163(16) -0.0028(15) C17 0.034(2) 0.038(2) 0.040(2) -0.0066(17) 0.0181(18) -0.0100(17) C38 0.0331(19) 0.0280(19) 0.032(2) -0.0016(15) 0.0127(16) 0.0031(15) C28 0.044(2) 0.040(2) 0.032(2) 0.0079(17) 0.0178(18) 0.0144(18) C58 0.037(2) 0.033(2) 0.028(2) -0.0034(16) 0.0076(16) 0.0003(17) C54 0.034(2) 0.036(2) 0.031(2) 0.0055(17) 0.0101(17) -0.0031(17) C56 0.032(2) 0.041(2) 0.040(2) -0.0081(18) 0.0192(17) -0.0050(17) C57 0.052(2) 0.0238(18) 0.038(2) -0.0010(16) 0.0269(19) -0.0024(17) C29 0.046(2) 0.033(2) 0.035(2) 0.0081(16) 0.0229(18) 0.0109(17) C41 0.036(2) 0.041(2) 0.032(2) 0.0049(17) 0.0137(17) 0.0058(17) C3 0.033(2) 0.037(2) 0.042(2) -0.0145(17) 0.0180(17) -0.0079(16) C13 0.040(2) 0.0257(19) 0.053(2) -0.0114(17) 0.0272(19) -0.0058(16) C12 0.038(2) 0.0276(19) 0.050(2) -0.0069(17) 0.0200(19) 0.0000(16) C4 0.041(2) 0.044(2) 0.038(2) -0.0079(18) 0.0211(19) -0.0048(18) C42 0.037(2) 0.041(2) 0.036(2) 0.0077(18) 0.0137(19) 0.0119(19) C6 0.032(2) 0.059(3) 0.034(2) -0.0151(19) 0.0154(18) -0.0044(19) C5 0.043(2) 0.060(3) 0.035(2) -0.0048(19) 0.0189(19) 0.001(2) C24 0.043(2) 0.033(2) 0.039(2) -0.0021(17) 0.0121(18) 0.0016(18) C14 0.040(2) 0.037(2) 0.044(2) 0.0002(18) 0.0161(19) 0.0002(17) C22 0.036(2) 0.029(2) 0.053(3) -0.0067(17) 0.0220(19) -0.0018(16) C23 0.042(2) 0.032(2) 0.049(3) 0.0015(18) 0.0155(19) 0.0047(17) C53 0.034(2) 0.033(2) 0.043(2) 0.0028(17) 0.0091(17) -0.0060(17) C15 0.047(2) 0.034(2) 0.042(3) -0.0028(18) 0.015(2) 0.0001(18) C2 0.038(2) 0.052(3) 0.054(3) -0.026(2) 0.023(2) -0.0124(19) C1 0.037(2) 0.063(3) 0.043(2) -0.020(2) 0.0195(19) -0.013(2) C64 0.086(4) 0.049(3) 0.086(4) -0.002(3) 0.059(3) -0.003(3) C66 0.050(3) 0.062(3) 0.087(4) 0.013(3) 0.029(3) 0.012(2) C67 0.079(4) 0.072(4) 0.068(3) 0.001(3) 0.043(3) 0.009(3) C26 0.077(4) 0.099(4) 0.049(3) 0.003(3) 0.008(3) 0.029(3) C65 0.072(4) 0.080(4) 0.084(4) 0.005(3) 0.039(3) 0.010(3) C63 0.148(6) 0.047(3) 0.077(4) -0.004(3) 0.058(4) -0.028(3) N3 0.158(6) 0.036(3) 0.264(9) -0.005(4) 0.158(6) 0.003(3) C62 0.107(5) 0.073(4) 0.067(4) -0.019(3) 0.048(3) -0.015(3) C61 0.093(5) 0.104(5) 0.125(6) -0.061(5) 0.046(4) 0.005(4) C59 0.083(5) 0.177(8) 0.171(8) -0.123(7) 0.067(5) -0.037(5) C60 0.099(5) 0.164(8) 0.203(9) -0.128(8) 0.083(6) -0.029(5) C68A 0.073(10) 0.15(2) 0.052(8) 0.026(10) 0.026(7) 0.045(12) C27A 0.073(6) 0.093(6) 0.090(6) 0.032(5) -0.025(5) -0.021(5) O20A 0.072(5) 0.42(2) 0.067(5) 0.039(8) 0.006(4) -0.021(8) O21A 0.081(6) 0.155(9) 0.325(16) -0.036(10) -0.091(8) 0.019(6) O20B 0.096(10) 0.084(9) 0.069(8) 0.019(7) 0.025(7) 0.021(7) O21B 0.27(2) 0.036(7) 0.117(13) -0.021(7) 0.103(14) -0.051(10) C27B 0.073(6) 0.093(6) 0.090(6) 0.032(5) -0.025(5) -0.021(5) C68B 0.073(11) 0.13(2) 0.057(8) -0.028(11) 0.026(8) 0.031(11) 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 C32 O4 C28 119.0(3) . . ? C11 O7 C14 118.5(3) . . ? C44 O3 C28 116.2(3) . . ? C51 O10 C53 116.4(3) . . ? C17 O2 C1 118.4(3) . . ? C54 O12 H12 109.5 . . ? C39 O13 C41 118.5(3) . . ? C42 O15 H15 109.5 . . ? C15 O8 H8 109.5 . . ? C66 O17 H17 109.5 . . ? C6 O1 C1 116.8(3) . . ? C55 N2 H2 117.9 . . ? C56 N2 H2 117.9 . . ? C56 N2 C55 124.2(3) . . ? C67 O16 H16 109.5 . . ? C58 N1 H1 117.5 . . ? C58 N1 C57 124.9(3) . . ? C57 N1 H1 117.5 . . ? C24 O19 C26 121.0(4) . . ? C37 C36 C31 123.5(3) . . ? C37 C36 C35 116.6(3) . . ? C31 C36 C35 119.9(3) . . ? C48 C43 C30 123.1(3) . . ? C44 C43 C48 118.1(3) . . ? C44 C43 C30 118.8(3) . . ? C62 O18 C59 106.9(4) . . ? C36 C37 H37 119.0 . . ? C38 C37 C36 122.1(3) . . ? C38 C37 H37 119.0 . . ? C36 C31 C30 125.2(3) . . ? C32 C31 C36 118.4(3) . . ? C32 C31 C30 116.3(3) . . ? C46 C47 C48 118.8(3) . . ? C46 C47 C52 121.4(3) . . ? C52 C47 C48 119.8(3) . . ? C40 C35 C36 120.7(3) . . ? C40 C35 C34 121.1(3) . . ? C34 C35 C36 118.2(3) . . ? C47 C48 C43 119.5(3) . . ? C49 C48 C43 122.7(3) . . ? C49 C48 C47 117.7(3) . . ? C35 C40 C57 120.7(3) . . ? C39 C40 C35 119.8(3) . . ? C39 C40 C57 119.5(3) . . ? O4 C32 C33 113.7(3) . . ? C31 C32 O4 124.5(3) . . ? C31 C32 C33 121.8(3) . . ? O3 C44 C45 113.2(3) . . ? C43 C44 O3 124.4(3) . . ? C43 C44 C45 122.4(3) . . ? C20 C25 C58 118.6(3) . . ? C24 C25 C20 121.4(3) . . ? C24 C25 C58 120.0(3) . . ? C43 C30 C31 110.0(3) . . ? C43 C30 H30 110.7 . . ? C43 C30 C29 107.9(3) . . ? C31 C30 H30 110.7 . . ? C29 C30 C31 106.7(3) . . ? C29 C30 H30 110.7 . . ? C25 C20 C21 119.4(3) . . ? C25 C20 C19 121.8(3) . . ? C19 C20 C21 118.7(3) . . ? C47 C46 H46 119.6 . . ? C45 C46 C47 120.8(3) . . ? C45 C46 H46 119.6 . . ? C51 C50 H50 120.2 . . ? C49 C50 H50 120.2 . . ? C49 C50 C51 119.6(3) . . ? C20 C21 C16 119.4(3) . . ? C22 C21 C20 116.5(3) . . ? C22 C21 C16 124.0(3) . . ? O13 C39 C38 123.7(3) . . ? C40 C39 O13 116.1(3) . . ? C40 C39 C38 120.2(3) . . ? C21 C16 C3 124.5(3) . . ? C17 C16 C21 117.8(3) . . ? C17 C16 C3 117.6(3) . . ? O10 C51 C50 121.3(3) . . ? C52 C51 O10 117.5(3) . . ? C52 C51 C50 121.1(3) . . ? C35 C34 H34 119.4 . . ? C33 C34 C35 121.1(3) . . ? C33 C34 H34 119.4 . . ? C48 C49 H49 119.0 . . ? C50 C49 C48 122.0(3) . . ? C50 C49 H49 119.0 . . ? C11 C10 C9 120.5(3) . . ? C11 C10 C56 119.4(3) . . ? C9 C10 C56 119.5(3) . . ? O7 C11 C12 122.7(4) . . ? C10 C11 O7 116.5(3) . . ? C10 C11 C12 120.8(4) . . ? C9 C8 C7 118.7(4) . . ? C13 C8 C9 117.9(3) . . ? C13 C8 C7 123.5(3) . . ? C10 C9 C8 118.7(4) . . ? C4 C9 C10 121.6(3) . . ? C4 C9 C8 119.6(3) . . ? C32 C33 H33 119.9 . . ? C34 C33 C32 120.2(3) . . ? C34 C33 H33 119.9 . . ? C44 C45 H45 120.0 . . ? C46 C45 C44 119.9(3) . . ? C46 C45 H45 120.0 . . ? N2 C55 H55A 110.0 . . ? N2 C55 H55B 110.0 . . ? N2 C55 C52 108.6(3) . . ? H55A C55 H55B 108.4 . . ? C52 C55 H55A 110.0 . . ? C52 C55 H55B 110.0 . . ? C8 C7 C3 123.7(4) . . ? C6 C7 C8 118.2(4) . . ? C6 C7 C3 118.0(3) . . ? C20 C19 H19 119.5 . . ? C18 C19 C20 121.1(3) . . ? C18 C19 H19 119.5 . . ? C19 C18 H18 120.1 . . ? C19 C18 C17 119.7(4) . . ? C17 C18 H18 120.1 . . ? C47 C52 C55 120.5(3) . . ? C51 C52 C47 119.5(3) . . ? C51 C52 C55 119.9(3) . . ? O2 C17 C18 113.3(3) . . ? C16 C17 O2 123.8(3) . . ? C16 C17 C18 122.9(4) . . ? C37 C38 C39 120.5(3) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? O4 C28 H28 108.1 . . ? O4 C28 C29 112.8(3) . . ? O3 C28 O4 107.4(3) . . ? O3 C28 H28 108.1 . . ? O3 C28 C29 112.1(3) . . ? C29 C28 H28 108.1 . . ? O5 C58 N1 121.7(3) . . ? O5 C58 C25 122.9(3) . . ? N1 C58 C25 115.3(3) . . ? O11 C54 O12 125.0(3) . . ? O11 C54 C53 124.9(3) . . ? O12 C54 C53 110.0(3) . . ? N2 C56 C10 112.5(3) . . ? O6 C56 N2 122.4(4) . . ? O6 C56 C10 125.0(3) . . ? N1 C57 C40 109.4(3) . . ? N1 C57 H57A 109.8 . . ? N1 C57 H57B 109.8 . . ? C40 C57 H57A 109.8 . . ? C40 C57 H57B 109.8 . . ? H57A C57 H57B 108.3 . . ? C30 C29 H29A 110.1 . . ? C30 C29 H29B 110.1 . . ? C28 C29 C30 107.9(3) . . ? C28 C29 H29A 110.1 . . ? C28 C29 H29B 110.1 . . ? H29A C29 H29B 108.4 . . ? O13 C41 H41A 109.9 . . ? O13 C41 H41B 109.9 . . ? O13 C41 C42 108.9(3) . . ? H41A C41 H41B 108.3 . . ? C42 C41 H41A 109.9 . . ? C42 C41 H41B 109.9 . . ? C16 C3 C7 110.8(3) . . ? C16 C3 H3 110.5 . . ? C7 C3 H3 110.5 . . ? C2 C3 C16 106.7(3) . . ? C2 C3 C7 107.9(3) . . ? C2 C3 H3 110.5 . . ? C8 C13 H13 119.1 . . ? C12 C13 C8 121.8(4) . . ? C12 C13 H13 119.1 . . ? C11 C12 H12A 120.1 . . ? C13 C12 C11 119.9(4) . . ? C13 C12 H12A 120.1 . . ? C9 C4 H4 119.7 . . ? C5 C4 C9 120.5(4) . . ? C5 C4 H4 119.7 . . ? O15 C42 C41 109.9(3) . . ? O14 C42 O15 124.9(4) . . ? O14 C42 C41 125.2(4) . . ? O1 C6 C5 112.6(4) . . ? C7 C6 O1 124.5(4) . . ? C7 C6 C5 122.9(4) . . ? C4 C5 C6 119.8(4) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? O19 C24 C23 124.5(4) . . ? C25 C24 O19 115.7(3) . . ? C25 C24 C23 119.7(4) . . ? O7 C14 H14A 109.5 . . ? O7 C14 H14B 109.5 . . ? O7 C14 C15 110.6(3) . . ? H14A C14 H14B 108.1 . . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? C21 C22 H22 118.6 . . ? C23 C22 C21 122.9(4) . . ? C23 C22 H22 118.6 . . ? C24 C23 H23 120.1 . . ? C22 C23 C24 119.8(4) . . ? C22 C23 H23 120.1 . . ? O10 C53 C54 108.3(3) . . ? O10 C53 H53A 110.0 . . ? O10 C53 H53B 110.0 . . ? C54 C53 H53A 110.0 . . ? C54 C53 H53B 110.0 . . ? H53A C53 H53B 108.4 . . ? O8 C15 C14 114.3(3) . . ? O9 C15 O8 124.8(4) . . ? O9 C15 C14 120.9(4) . . ? C3 C2 H2A 110.2 . . ? C3 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? C1 C2 C3 107.7(3) . . ? C1 C2 H2A 110.2 . . ? C1 C2 H2B 110.2 . . ? O2 C1 C2 112.7(3) . . ? O2 C1 H1A 107.9 . . ? O1 C1 O2 107.7(3) . . ? O1 C1 C2 112.5(3) . . ? O1 C1 H1A 107.9 . . ? C2 C1 H1A 107.9 . . ? N3 C64 C63 170.2(8) . . ? O17 C66 H66A 109.9 . . ? O17 C66 H66B 109.9 . . ? O17 C66 C65 109.0(4) . . ? H66A C66 H66B 108.3 . . ? C65 C66 H66A 109.9 . . ? C65 C66 H66B 109.9 . . ? O16 C67 H67A 108.6 . . ? O16 C67 H67B 108.6 . . ? O16 C67 H67C 111.3 . . ? O16 C67 H67D 111.3 . . ? O16 C67 C68B 102.5(11) . . ? H67A C67 H67B 107.6 . . ? H67C C67 H67D 109.2 . . ? C68A C67 O16 114.6(7) . . ? C68A C67 H67A 108.6 . . ? C68A C67 H67B 108.6 . . ? C68B C67 H67C 111.3 . . ? C68B C67 H67D 111.3 . . ? O19 C26 H26A 111.1 . . ? O19 C26 H26B 111.1 . . ? O19 C26 H26C 105.6 . . ? O19 C26 H26D 105.6 . . ? O19 C26 C27A 103.3(5) . . ? H26A C26 H26B 109.1 . . ? H26C C26 H26D 106.1 . . ? C27A C26 H26A 111.1 . . ? C27A C26 H26B 111.1 . . ? C27B C26 O19 127.0(12) . . ? C27B C26 H26C 105.6 . . ? C27B C26 H26D 105.6 . . ? C66 C65 H65A 109.5 . . ? C66 C65 H65B 109.5 . . ? C66 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C63 H63A 109.5 . . ? C64 C63 H63B 109.5 . . ? C64 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O18 C62 H62A 110.5 . . ? O18 C62 H62B 110.5 . . ? O18 C62 C61 106.0(5) . . ? H62A C62 H62B 108.7 . . ? C61 C62 H62A 110.5 . . ? C61 C62 H62B 110.5 . . ? C62 C61 H61A 110.6 . . ? C62 C61 H61B 110.6 . . ? H61A C61 H61B 108.7 . . ? C60 C61 C62 105.9(5) . . ? C60 C61 H61A 110.6 . . ? C60 C61 H61B 110.6 . . ? O18 C59 H59A 109.5 . . ? O18 C59 H59B 109.5 . . ? H59A C59 H59B 108.1 . . ? C60 C59 O18 110.5(6) . . ? C60 C59 H59A 109.5 . . ? C60 C59 H59B 109.5 . . ? C61 C60 H60A 110.4 . . ? C61 C60 H60B 110.4 . . ? C59 C60 C61 106.8(6) . . ? C59 C60 H60A 110.4 . . ? C59 C60 H60B 110.4 . . ? H60A C60 H60B 108.6 . . ? C67 C68A H68A 109.5 . . ? C67 C68A H68B 109.5 . . ? C67 C68A H68C 109.5 . . ? H68A C68A H68B 109.5 . . ? H68A C68A H68C 109.5 . . ? H68B C68A H68C 109.5 . . ? O20A C27A C26 120.4(8) . . ? O21A C27A C26 106.1(10) . . ? O21A C27A O20A 126.6(10) . . ? C27A O20A H20A 109.5 . . ? C27B O21B H21B 109.5 . . ? O20B C27B C26 129.1(19) . . ? O20B C27B O21B 114.7(19) . . ? O21B C27B C26 115.9(18) . . ? C67 C68B H68D 109.5 . . ? C67 C68B H68E 109.5 . . ? C67 C68B H68F 109.5 . . ? H68D C68B H68E 109.5 . . ? H68D C68B H68F 109.5 . . ? H68E C68B H68F 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 C32 1.381(4) . ? O4 C28 1.425(5) . ? O7 C11 1.383(4) . ? O7 C14 1.425(5) . ? O3 C44 1.390(4) . ? O3 C28 1.422(4) . ? O10 C51 1.385(4) . ? O10 C53 1.407(4) . ? O2 C17 1.390(5) . ? O2 C1 1.424(5) . ? O11 C54 1.218(5) . ? O12 H12 0.8400 . ? O12 C54 1.309(4) . ? O13 C39 1.380(4) . ? O13 C41 1.411(5) . ? O15 H15 0.8400 . ? O15 C42 1.311(5) . ? O8 H8 0.8400 . ? O8 C15 1.317(5) . ? O17 H17 0.8400 . ? O17 C66 1.471(6) . ? O1 C6 1.397(5) . ? O1 C1 1.417(5) . ? N2 H2 0.8800 . ? N2 C55 1.458(5) . ? N2 C56 1.319(5) . ? O14 C42 1.197(5) . ? O16 H16 0.8400 . ? O16 C67 1.417(6) . ? O5 C58 1.232(5) . ? N1 H1 0.8800 . ? N1 C58 1.317(5) . ? N1 C57 1.466(5) . ? O19 C24 1.376(5) . ? O19 C26 1.392(6) . ? O6 C56 1.248(5) . ? O9 C15 1.200(5) . ? C36 C37 1.415(5) . ? C36 C31 1.430(5) . ? C36 C35 1.434(5) . ? C43 C48 1.434(5) . ? C43 C44 1.369(5) . ? C43 C30 1.529(5) . ? O18 C62 1.426(6) . ? O18 C59 1.430(8) . ? C37 H37 0.9500 . ? C37 C38 1.370(5) . ? C31 C32 1.377(5) . ? C31 C30 1.534(5) . ? C47 C48 1.431(5) . ? C47 C46 1.416(5) . ? C47 C52 1.429(5) . ? C35 C40 1.420(5) . ? C35 C34 1.424(5) . ? C48 C49 1.409(5) . ? C40 C39 1.374(5) . ? C40 C57 1.519(5) . ? C32 C33 1.413(5) . ? C44 C45 1.411(5) . ? C25 C20 1.416(5) . ? C25 C58 1.500(5) . ? C25 C24 1.360(5) . ? C30 H30 1.0000 . ? C30 C29 1.530(5) . ? C20 C21 1.433(5) . ? C20 C19 1.426(5) . ? C46 H46 0.9500 . ? C46 C45 1.357(5) . ? C50 H50 0.9500 . ? C50 C51 1.414(5) . ? C50 C49 1.369(5) . ? C21 C16 1.435(5) . ? C21 C22 1.418(5) . ? C39 C38 1.407(5) . ? C16 C17 1.374(5) . ? C16 C3 1.524(5) . ? C51 C52 1.367(5) . ? C34 H34 0.9500 . ? C34 C33 1.358(5) . ? C49 H49 0.9500 . ? C10 C11 1.361(5) . ? C10 C9 1.429(5) . ? C10 C56 1.502(5) . ? C11 C12 1.402(5) . ? C8 C9 1.429(5) . ? C8 C7 1.438(5) . ? C8 C13 1.414(6) . ? C9 C4 1.413(6) . ? C33 H33 0.9500 . ? C45 H45 0.9500 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C52 1.510(5) . ? C7 C3 1.535(5) . ? C7 C6 1.362(6) . ? C19 H19 0.9500 . ? C19 C18 1.350(5) . ? C18 H18 0.9500 . ? C18 C17 1.407(5) . ? C38 H38 0.9500 . ? C28 H28 1.0000 . ? C28 C29 1.497(6) . ? C54 C53 1.505(5) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.509(5) . ? C3 H3 1.0000 . ? C3 C2 1.524(5) . ? C13 H13 0.9500 . ? C13 C12 1.366(5) . ? C12 H12A 0.9500 . ? C4 H4 0.9500 . ? C4 C5 1.356(6) . ? C6 C5 1.404(6) . ? C5 H5 0.9500 . ? C24 C23 1.414(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C15 1.525(6) . ? C22 H22 0.9500 . ? C22 C23 1.358(6) . ? C23 H23 0.9500 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C1 1.497(7) . ? C1 H1A 1.0000 . ? C64 C63 1.418(7) . ? C64 N3 1.100(7) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C66 C65 1.478(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C67 H67C 0.9900 . ? C67 H67D 0.9900 . ? C67 C68A 1.408(16) . ? C67 C68B 1.64(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 H26C 0.9900 . ? C26 H26D 0.9900 . ? C26 C27A 1.636(12) . ? C26 C27B 1.33(2) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C62 C61 1.482(8) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C61 C60 1.443(9) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C59 C60 1.394(9) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C68A H68A 0.9800 . ? C68A H68B 0.9800 . ? C68A H68C 0.9800 . ? C27A O20A 1.332(12) . ? C27A O21A 1.247(10) . ? O20A H20A 0.8400 . ? O20B C27B 1.27(2) . ? O21B H21B 0.8400 . ? O21B C27B 1.29(2) . ? C68B H68D 0.9800 . ? C68B H68E 0.9800 . ? C68B H68F 0.9800 . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 12.7 0.4 ? 2 0.071 0.172 0.848 70.4 23.8 ? 3 -0.071 0.828 0.152 70.4 23.8 ? 4 0.429 0.672 0.652 70.4 23.8 ? 5 0.571 0.328 0.348 70.4 23.8 ? 6 0.500 0.500 0.500 12.7 0.4 ?