#------------------------------------------------------------------------------ #$Date: 2021-04-20 06:56:45 +0300 (Tue, 20 Apr 2021) $ #$Revision: 264335 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158030.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_7158030 loop_ _publ_author_name 'Liu, Ya-zhou' 'Mu, Xiao' 'Chan, Chieh-Kai' 'Robeyns, Koen' 'Wang, Cheng-Chung' 'singleton, michael' _publ_section_title ; Water Binding Stabilizes Stacked Conformations of Ferrocene Containing Sheet-like Aromatic Oligoamides ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D1OB00580D _journal_year 2021 _chemical_formula_moiety '2(C54 H50 Fe N12 O8), 3(C4 H8 O), 5(H2 O) [+ solvent]' _chemical_formula_sum 'C120 H134 Fe2 N24 O24' _chemical_formula_weight 2408.20 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 101.8778(18) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.0152(3) _cell_length_b 32.0600(7) _cell_length_c 27.4484(5) _cell_measurement_reflns_used 14040 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.1780 _cell_measurement_theta_min 2.9260 _cell_volume 12069.2(4) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection MAR _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'MERCURY (Macrae et al., 2008)' _computing_publication_material ; 'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)' ; _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'MAR345 image plate' _diffrn_measurement_method '180 images, \D\F 1.0\% ' _diffrn_radiation_monochromator 'Xenocs Fox3D mirror' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0728 _diffrn_reflns_av_unetI/netI 0.0725 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 48565 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 23.817 _diffrn_reflns_theta_max 23.817 _diffrn_reflns_theta_min 2.944 _diffrn_source 'Rigaku UltraX 18 rotating anode' _exptl_absorpt_coefficient_mu 0.321 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56765 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.325 _exptl_crystal_description block _exptl_crystal_F_000 5064 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.567 _refine_diff_density_min -0.462 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1788 _refine_ls_number_reflns 18404 _refine_ls_number_restraints 633 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.1062 _refine_ls_R_factor_gt 0.0638 _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^)+(0.0800P)^2^+3.9000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1532 _refine_ls_wR_factor_ref 0.1741 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11890 _reflns_number_total 18404 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ob00580d3.cif _cod_data_source_block ms_y_FPPP _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7158030 _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_res_file ; ms_y_FPPP.res created by SHELXL-2014/7 TITL ms_y_FPPP in P2(1)/c CELL 0.71073 14.015166 32.059987 27.448399 90.0000 101.8778 90.0000 ZERR 4.00 0.000326 0.000694 0.000464 0.0000 0.0018 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O Fe UNIT 480 536 96 96 8 L.S. 50 0 56 ACTA ABIN OMIT -1 5 3 OMIT 2 0 2 OMIT 0 7 14 OMIT 12 6 0 OMIT -2 4 2 OMIT 0 3 3 BOND $H FMAP 2 PLAN 50 CONF CONN 0 $Fe HTAB LIST 4 ISOR 0.01 O65 > C69 DELU 0.01 O65 > C69 ISOR 0.01 O65B > C69B DELU 0.01 O65B > C69B ISOR 0.01 O25 > C29 DELU 0.01 O25 > C29 ISOR 0.01 O25B > C29B DELU 0.01 O25B > C29B ISOR 0.01 O201 > C315 DELU 0.01 O201 > C315 DFIX 1.436 0.01 O201 C202 O201 C205 DFIX 1.482 0.01 C202 C203 C203 C204 C204 C205 SADI 0.01 C61 O65 C61 O65B C21 O25 C21 O25B TEMP -123 WGHT 0.080000 3.900000 FVAR 0.13915 0.50235 0.54832 0.51697 0.66021 0.72113 0.19141 FVAR 0.29140 0.33889 FE1 5 1.025348 0.244863 -0.000862 11.00000 0.05393 0.05101 = 0.02490 -0.00228 0.00085 0.00536 C2 1 1.035184 0.285741 -0.056557 11.00000 0.05172 0.06099 = 0.02468 -0.00369 0.00169 0.00047 AFIX 43 H2 2 0.988111 0.289207 -0.086569 11.00000 -1.20000 AFIX 0 C3 1 1.115665 0.257802 -0.049165 11.00000 0.05449 0.06815 = 0.03725 -0.00508 0.01254 0.00817 AFIX 43 H3 2 1.132062 0.239521 -0.073418 11.00000 -1.20000 AFIX 0 C4 1 1.166963 0.262008 0.000588 11.00000 0.05611 0.06838 = 0.04022 -0.00894 -0.00138 0.00604 AFIX 43 H4 2 1.223661 0.246827 0.015541 11.00000 -1.20000 AFIX 0 C5 1 1.119996 0.292523 0.024422 11.00000 0.05816 0.06299 = 0.02413 -0.00381 -0.00220 0.00022 AFIX 43 H5 2 1.139553 0.301462 0.057995 11.00000 -1.20000 AFIX 0 C6 1 1.037329 0.307635 -0.011193 11.00000 0.04891 0.05427 = 0.02275 0.00117 0.00638 -0.00210 C7 1 0.966693 0.339640 -0.003755 11.00000 0.04950 0.04293 = 0.02492 0.00137 0.00464 -0.00500 O8 4 0.901697 0.352144 -0.037530 11.00000 0.05361 0.06052 = 0.02707 0.00211 0.00055 0.00268 N9 3 0.979825 0.355343 0.044104 11.00000 0.04933 0.04977 = 0.02349 0.00218 -0.00137 0.00211 AFIX 43 H9 2 1.028053 0.344432 0.066046 11.00000 -1.20000 AFIX 0 C10 1 0.925929 0.386395 0.061883 11.00000 0.04425 0.04041 = 0.02651 -0.00072 0.00287 -0.00325 C11 1 0.875315 0.417634 0.032461 11.00000 0.05684 0.05256 = 0.02776 0.00724 0.00516 0.00336 AFIX 43 H11 2 0.872399 0.418296 -0.002416 11.00000 -1.20000 AFIX 0 C12 1 0.829873 0.447358 0.054954 11.00000 0.06100 0.04650 = 0.04165 0.00470 0.00117 0.00805 AFIX 43 H12 2 0.795303 0.469239 0.035626 11.00000 -1.20000 AFIX 0 C13 1 0.833644 0.445949 0.105807 11.00000 0.05223 0.04648 = 0.04490 -0.00128 0.01044 0.00026 AFIX 43 H13 2 0.802657 0.466583 0.121974 11.00000 -1.20000 AFIX 0 C14 1 0.884254 0.413343 0.131910 11.00000 0.04549 0.04780 = 0.02844 -0.00127 0.00421 -0.00831 N15 3 0.928815 0.383536 0.110855 11.00000 0.04408 0.04418 = 0.02325 0.00116 0.00589 -0.00250 N16 3 0.891933 0.407255 0.183179 11.00000 0.05238 0.04426 = 0.03051 0.00008 0.01077 -0.00102 AFIX 43 H16 2 0.912324 0.382376 0.194244 11.00000 -1.20000 AFIX 0 C17 1 0.872562 0.434081 0.218441 11.00000 0.04660 0.04322 = 0.03550 -0.00560 0.01076 -0.00773 O18 4 0.843744 0.469825 0.210717 11.00000 0.07663 0.04595 = 0.04697 -0.00587 0.01659 0.00173 C19 1 0.891467 0.414554 0.269613 11.00000 0.04021 0.05521 = 0.03136 -0.00869 0.01312 -0.01205 C20 1 0.871629 0.437108 0.308995 11.00000 0.05771 0.04976 = 0.03960 -0.00549 0.01957 -0.01279 AFIX 43 H20 2 0.849632 0.465159 0.304782 11.00000 -1.20000 AFIX 0 C21 1 0.884745 0.417607 0.355185 11.00000 0.05072 0.06959 = 0.03419 -0.01373 0.01781 -0.01550 C22 1 0.919532 0.377634 0.360238 11.00000 0.04652 0.06478 = 0.03157 -0.00269 0.01067 -0.01218 AFIX 43 H22 2 0.930913 0.364010 0.391639 11.00000 -1.20000 AFIX 0 C23 1 0.937808 0.357453 0.318289 11.00000 0.03928 0.06223 = 0.02894 -0.00335 0.00529 -0.01249 N24 3 0.923609 0.375008 0.273248 11.00000 0.04465 0.04853 = 0.02569 -0.00271 0.00672 -0.00721 PART 9 SAME 0.01 O125 > C129 O25 4 0.853425 0.441841 0.390656 61.00000 0.06298 0.07165 = 0.02932 -0.01377 0.01799 -0.00278 C26 1 0.853750 0.421594 0.437856 61.00000 0.08018 0.06685 = 0.04038 -0.01162 0.02466 -0.01196 AFIX 23 H26A 2 0.920797 0.412728 0.453346 61.00000 -1.20000 H26B 2 0.811635 0.396526 0.432574 61.00000 -1.20000 AFIX 0 C27 1 0.816416 0.451836 0.471468 61.00000 0.07531 0.07143 = 0.04532 -0.01692 0.02260 -0.01684 AFIX 13 H27 2 0.862515 0.475946 0.478240 61.00000 -1.20000 AFIX 0 C28 1 0.717745 0.467914 0.448000 61.00000 0.09151 0.09462 = 0.06342 0.00061 0.03511 0.00773 AFIX 137 H28A 2 0.696203 0.487967 0.470440 61.00000 -1.50000 H28B 2 0.671538 0.444632 0.441667 61.00000 -1.50000 H28C 2 0.720685 0.481704 0.416479 61.00000 -1.50000 AFIX 0 C29 1 0.813480 0.430431 0.520448 61.00000 0.13172 0.14959 = 0.05680 0.01039 0.03984 0.03048 AFIX 137 H29A 2 0.879539 0.421910 0.536674 61.00000 -1.50000 H29B 2 0.771401 0.405778 0.514144 61.00000 -1.50000 H29C 2 0.787604 0.449781 0.542157 61.00000 -1.50000 AFIX 0 PART 10 SAME 0.01 O125 > C129 O25B 4 0.872600 0.436907 0.398589 -61.00000 0.05038 0.05368 = 0.03959 0.00425 0.00016 0.01082 C26B 1 0.856956 0.410362 0.438928 -61.00000 0.06170 0.05345 = 0.04661 0.00113 0.01449 -0.00284 AFIX 23 H26C 2 0.920333 0.400599 0.458552 -61.00000 -1.20000 H26D 2 0.818012 0.385652 0.425386 -61.00000 -1.20000 AFIX 0 C27B 1 0.803599 0.435072 0.471658 -61.00000 0.06650 0.05209 = 0.05594 0.00264 0.01677 -0.00112 AFIX 13 H27B 2 0.735963 0.441036 0.452860 -61.00000 -1.20000 AFIX 0 C28B 1 0.854466 0.475359 0.487009 -61.00000 0.12717 0.07892 = 0.09012 -0.03610 0.02823 -0.04254 AFIX 137 H28D 2 0.914179 0.469962 0.511853 -61.00000 -1.50000 H28E 2 0.811458 0.493639 0.501384 -61.00000 -1.50000 H28F 2 0.871142 0.488911 0.457863 -61.00000 -1.50000 AFIX 0 C29B 1 0.798118 0.409280 0.517537 -61.00000 0.10478 0.08857 = 0.05834 0.00308 0.04155 -0.00550 AFIX 137 H29D 2 0.764858 0.425367 0.539448 -61.00000 -1.50000 H29E 2 0.864204 0.402327 0.535364 -61.00000 -1.50000 H29F 2 0.761764 0.383536 0.507348 -61.00000 -1.50000 AFIX 0 PART 0 C30 1 0.973952 0.313590 0.323577 11.00000 0.04751 0.06878 = 0.02652 -0.00215 0.00734 -0.00795 O31 4 0.994102 0.296603 0.363903 11.00000 0.09043 0.07757 = 0.02100 0.00628 0.00910 0.00736 N32 3 0.978395 0.294897 0.279351 11.00000 0.05073 0.05716 = 0.02191 0.00220 0.00703 -0.00373 AFIX 43 H32 2 0.961689 0.310614 0.252672 11.00000 -1.20000 AFIX 0 C33 1 1.006001 0.254098 0.271005 11.00000 0.04346 0.05535 = 0.02833 0.00346 0.00852 -0.00583 N34 3 0.991306 0.244352 0.222459 11.00000 0.05535 0.04939 = 0.02676 -0.00063 0.00693 -0.00532 C35 1 1.013873 0.205526 0.211364 11.00000 0.05714 0.05935 = 0.03720 -0.00273 0.00905 -0.00351 AFIX 43 H35 2 1.003248 0.198072 0.177173 11.00000 -1.20000 AFIX 0 C36 1 1.051544 0.175402 0.245972 11.00000 0.06573 0.04879 = 0.05427 0.00736 0.01577 -0.00402 AFIX 43 H36 2 1.066036 0.148078 0.236232 11.00000 -1.20000 AFIX 0 C37 1 1.067098 0.186976 0.295438 11.00000 0.06855 0.05665 = 0.04226 0.01577 0.01406 0.00384 AFIX 43 H37 2 1.093764 0.167408 0.320556 11.00000 -1.20000 AFIX 0 C38 1 1.044522 0.226283 0.308614 11.00000 0.05980 0.06892 = 0.02885 0.01111 0.01267 0.00320 AFIX 43 H38 2 1.054924 0.234341 0.342605 11.00000 -1.20000 AFIX 0 C42 1 0.912604 0.204594 -0.026544 11.00000 0.06106 0.05161 = 0.03046 -0.00356 0.00040 0.00405 AFIX 43 H42 2 0.874507 0.203450 -0.059423 11.00000 -1.20000 AFIX 0 C43 1 0.999894 0.182068 -0.008469 11.00000 0.07001 0.05372 = 0.03963 -0.00353 0.00342 0.00430 AFIX 43 H43 2 1.030114 0.163150 -0.027239 11.00000 -1.20000 AFIX 0 C44 1 1.034330 0.192490 0.042130 11.00000 0.06872 0.05306 = 0.04366 0.00355 0.00211 0.00986 AFIX 43 H44 2 1.091456 0.181722 0.063131 11.00000 -1.20000 AFIX 0 C45 1 0.969445 0.221602 0.056144 11.00000 0.07188 0.05363 = 0.02522 0.00197 0.00260 -0.00613 AFIX 43 H45 2 0.975483 0.233992 0.088073 11.00000 -1.20000 AFIX 0 C46 1 0.892133 0.229258 0.013343 11.00000 0.06196 0.04862 = 0.02702 -0.00087 0.00648 -0.00443 C47 1 0.807688 0.258195 0.006913 11.00000 0.05696 0.05034 = 0.02328 0.00009 0.01200 -0.00409 O48 4 0.741078 0.256742 -0.029860 11.00000 0.05237 0.05753 = 0.03045 -0.00651 0.00179 -0.00435 N49 3 0.806997 0.286385 0.044661 11.00000 0.05207 0.05370 = 0.02359 -0.00373 0.00401 -0.00007 AFIX 43 H49 2 0.852910 0.283769 0.071672 11.00000 -1.20000 AFIX 0 C50 1 0.740249 0.318677 0.044002 11.00000 0.04047 0.04746 = 0.02883 -0.00665 0.00587 -0.00640 C51 1 0.692447 0.338618 0.000675 11.00000 0.05030 0.05296 = 0.03086 -0.00977 0.00959 -0.00792 AFIX 43 H51 2 0.702682 0.330288 -0.031069 11.00000 -1.20000 AFIX 0 C52 1 0.629994 0.370744 0.005422 11.00000 0.06106 0.05342 = 0.03529 0.00096 0.00262 -0.01044 AFIX 43 H52 2 0.597276 0.385111 -0.023492 11.00000 -1.20000 AFIX 0 C53 1 0.613949 0.382525 0.051628 11.00000 0.04622 0.05459 = 0.04938 -0.00732 0.00822 -0.00189 AFIX 43 H53 2 0.569100 0.404037 0.054940 11.00000 -1.20000 AFIX 0 C54 1 0.666033 0.361630 0.092807 11.00000 0.04589 0.05381 = 0.03008 -0.00777 0.01032 -0.00755 N55 3 0.726278 0.329749 0.089218 11.00000 0.04873 0.05285 = 0.02792 -0.00906 0.01126 -0.00939 N56 3 0.659366 0.371001 0.141899 11.00000 0.05139 0.05556 = 0.03521 -0.00816 0.01100 -0.00408 AFIX 43 H56 2 0.680420 0.351685 0.164314 11.00000 -1.20000 AFIX 0 C57 1 0.624086 0.406528 0.158908 11.00000 0.04470 0.06356 = 0.05070 -0.01715 0.01421 -0.00736 O58 4 0.587347 0.435482 0.132991 11.00000 0.07448 0.06799 = 0.06147 -0.01597 0.01510 0.00994 C59 1 0.633451 0.407399 0.215047 11.00000 0.03804 0.07729 = 0.04508 -0.02445 0.00949 -0.01025 C60 1 0.613036 0.444644 0.236668 11.00000 0.04346 0.08092 = 0.06147 -0.03310 0.00835 -0.00960 AFIX 43 H60 2 0.594055 0.468854 0.217115 11.00000 -1.20000 AFIX 0 C61 1 0.621410 0.445118 0.287747 11.00000 0.04787 0.10045 = 0.06284 -0.04949 0.01458 -0.00136 C62 1 0.645741 0.408644 0.314628 11.00000 0.03950 0.12235 = 0.05068 -0.04195 0.01641 -0.01878 AFIX 43 H62 2 0.648434 0.407828 0.349482 11.00000 -1.20000 AFIX 0 C63 1 0.666099 0.373279 0.289178 11.00000 0.04084 0.09268 = 0.03926 -0.02256 0.01296 -0.02200 N64 3 0.660851 0.372462 0.239450 11.00000 0.04355 0.07947 = 0.03448 -0.02229 0.01544 -0.01891 PART 7 SAME 0.01 O125 > C129 O65 4 0.608700 0.483247 0.310535 51.00000 0.06034 0.06471 = 0.03091 -0.01539 0.01765 -0.00618 C66 1 0.576731 0.520168 0.281577 51.00000 0.06666 0.06422 = 0.05069 -0.00619 0.01470 0.00330 AFIX 23 H66A 2 0.512429 0.514816 0.259671 51.00000 -1.20000 H66B 2 0.623635 0.526765 0.260196 51.00000 -1.20000 AFIX 0 C67 1 0.568933 0.556694 0.314706 51.00000 0.10663 0.07903 = 0.06287 -0.01469 0.02763 0.01414 AFIX 13 H67 2 0.520210 0.550157 0.335591 51.00000 -1.20000 AFIX 0 C68 1 0.664503 0.566158 0.347847 51.00000 0.14813 0.08258 = 0.06761 -0.02123 0.01274 -0.00791 AFIX 137 H68A 2 0.709309 0.577285 0.327968 51.00000 -1.50000 H68B 2 0.691882 0.540569 0.364664 51.00000 -1.50000 H68C 2 0.655289 0.586854 0.372747 51.00000 -1.50000 AFIX 0 C69 1 0.533743 0.594134 0.282000 51.00000 0.13632 0.07690 = 0.08743 0.00364 0.04605 0.02381 AFIX 137 H69A 2 0.466086 0.589603 0.264698 51.00000 -1.50000 H69B 2 0.574985 0.597739 0.257484 51.00000 -1.50000 H69C 2 0.537457 0.619213 0.302719 51.00000 -1.50000 AFIX 0 PART 8 SAME 0.01 O125 > C129 O65B 4 0.599821 0.467882 0.326653 -51.00000 0.07613 0.06694 = 0.03870 0.00197 0.02423 -0.00641 C66B 1 0.591288 0.508741 0.303830 -51.00000 0.06663 0.06105 = 0.06148 -0.00887 0.01089 0.00308 AFIX 23 H66C 2 0.531440 0.510226 0.277450 -51.00000 -1.20000 H66D 2 0.648122 0.514211 0.288505 -51.00000 -1.20000 AFIX 0 C67B 1 0.586996 0.540641 0.343457 -51.00000 0.08604 0.07664 = 0.06924 -0.01854 0.01129 0.01449 AFIX 13 H67B 2 0.522727 0.537096 0.353403 -51.00000 -1.20000 AFIX 0 C68B 1 0.663484 0.535122 0.388970 -51.00000 0.07672 0.09642 = 0.07948 -0.02823 0.00859 -0.00923 AFIX 137 H68D 2 0.727884 0.537291 0.380478 -51.00000 -1.50000 H68E 2 0.656501 0.507605 0.403387 -51.00000 -1.50000 H68F 2 0.656723 0.556815 0.413185 -51.00000 -1.50000 AFIX 0 C69B 1 0.586842 0.583879 0.320365 -51.00000 0.08760 0.07641 = 0.07233 -0.02932 0.01631 -0.00528 AFIX 137 H69D 2 0.636756 0.585136 0.300105 -51.00000 -1.50000 H69E 2 0.600985 0.604863 0.346833 -51.00000 -1.50000 H69F 2 0.522685 0.589440 0.299309 -51.00000 -1.50000 AFIX 0 PART 0 C70 1 0.696576 0.333783 0.316972 11.00000 0.05255 0.10658 = 0.03733 -0.02288 0.02532 -0.03619 O71 4 0.701699 0.331297 0.362399 11.00000 0.10348 0.12821 = 0.03198 -0.02134 0.03209 -0.04539 N72 3 0.719758 0.302354 0.288720 11.00000 0.06004 0.08061 = 0.02291 -0.00712 0.01371 -0.01949 AFIX 43 H72 2 0.717148 0.308608 0.257257 11.00000 -1.20000 AFIX 0 C73 1 0.746958 0.261837 0.302015 11.00000 0.04302 0.09846 = 0.02565 -0.00013 0.00779 -0.03066 N74 3 0.766020 0.239063 0.264013 11.00000 0.05312 0.08149 = 0.03158 0.00704 0.01134 -0.00823 C75 1 0.792462 0.199198 0.272657 11.00000 0.05272 0.09507 = 0.04215 0.01236 0.00906 -0.00428 AFIX 43 H75 2 0.805013 0.182864 0.245788 11.00000 -1.20000 AFIX 0 C76 1 0.802389 0.180616 0.319192 11.00000 0.05607 0.10329 = 0.06133 0.03677 0.00515 0.00105 AFIX 43 H76 2 0.821138 0.152215 0.324269 11.00000 -1.20000 AFIX 0 C77 1 0.784056 0.204872 0.357702 11.00000 0.05596 0.13251 = 0.03057 0.01851 -0.00270 -0.02690 AFIX 43 H77 2 0.790897 0.193195 0.390046 11.00000 -1.20000 AFIX 0 C78 1 0.756210 0.245447 0.349802 11.00000 0.06941 0.10668 = 0.02682 0.00180 0.00246 -0.03838 AFIX 43 H78 2 0.743383 0.262198 0.376275 11.00000 -1.20000 AFIX 0 FE01 5 0.555995 0.294011 0.575862 11.00000 0.05686 0.05290 = 0.02572 0.00217 0.00922 0.00396 C102 1 0.582730 0.341348 0.626180 11.00000 0.08019 0.06351 = 0.02992 -0.00709 0.01537 0.00363 AFIX 43 H102 2 0.537251 0.353446 0.643350 11.00000 -1.20000 AFIX 0 C103 1 0.645094 0.307582 0.643000 11.00000 0.07826 0.08041 = 0.02619 0.00394 0.00056 0.00575 AFIX 43 H103 2 0.648503 0.292978 0.673425 11.00000 -1.20000 AFIX 0 C104 1 0.701700 0.299022 0.607189 11.00000 0.06014 0.06338 = 0.03686 0.00027 0.00169 0.01154 AFIX 43 H104 2 0.749670 0.277806 0.609188 11.00000 -1.20000 AFIX 0 C105 1 0.673763 0.327986 0.567550 11.00000 0.05102 0.06546 = 0.02716 -0.00424 0.00239 0.00451 AFIX 43 H105 2 0.700152 0.329545 0.538375 11.00000 -1.20000 AFIX 0 C106 1 0.599506 0.354232 0.579074 11.00000 0.06059 0.05222 = 0.02501 -0.00510 0.00611 -0.00365 C107 1 0.543734 0.388353 0.549929 11.00000 0.06970 0.05250 = 0.03635 -0.00761 0.01234 -0.00210 O108 4 0.503692 0.415387 0.570077 11.00000 0.12121 0.05964 = 0.04279 -0.00946 0.02364 0.01803 N109 3 0.538884 0.387064 0.499317 11.00000 0.06016 0.04505 = 0.02893 -0.00518 0.01182 0.00482 AFIX 43 H109 2 0.572668 0.367262 0.488448 11.00000 -1.20000 AFIX 0 C110 1 0.485635 0.414038 0.462968 11.00000 0.04529 0.03758 = 0.03596 -0.00453 0.01007 -0.00240 C111 1 0.447180 0.452174 0.473347 11.00000 0.06964 0.04450 = 0.03827 -0.01058 0.01049 -0.00260 AFIX 43 H111 2 0.453383 0.461739 0.506610 11.00000 -1.20000 AFIX 0 C112 1 0.399734 0.475600 0.433630 11.00000 0.07540 0.04094 = 0.05066 -0.00934 0.01120 0.01125 AFIX 43 H112 2 0.374332 0.502157 0.439597 11.00000 -1.20000 AFIX 0 C113 1 0.388293 0.461312 0.385314 11.00000 0.06154 0.03717 = 0.04354 -0.00386 0.01013 0.00401 AFIX 43 H113 2 0.355359 0.477234 0.357745 11.00000 -1.20000 AFIX 0 C114 1 0.427376 0.422617 0.379332 11.00000 0.04112 0.04091 = 0.03567 -0.00681 0.01215 -0.00741 N115 3 0.476354 0.399201 0.416715 11.00000 0.04372 0.03886 = 0.02681 -0.00217 0.00539 0.00050 N116 3 0.419354 0.403393 0.332614 11.00000 0.05632 0.03300 = 0.03272 -0.00081 0.00662 0.00669 AFIX 43 H116 2 0.433258 0.376602 0.333481 11.00000 -1.20000 AFIX 0 C117 1 0.393243 0.420186 0.286319 11.00000 0.04092 0.03728 = 0.03696 0.00167 -0.00022 -0.00523 O118 4 0.368847 0.456056 0.276861 11.00000 0.06817 0.04495 = 0.03950 0.00206 0.00251 0.00600 C119 1 0.401581 0.389532 0.245321 11.00000 0.03578 0.04372 = 0.02886 -0.00071 -0.00027 -0.00269 C120 1 0.378605 0.402630 0.196099 11.00000 0.04781 0.03875 = 0.03330 0.00501 -0.00323 -0.00239 AFIX 43 H120 2 0.358110 0.430469 0.187970 11.00000 -1.20000 AFIX 0 C121 1 0.386185 0.374362 0.159308 11.00000 0.04321 0.05309 = 0.02558 0.00251 0.00011 -0.00934 C122 1 0.417668 0.334173 0.172192 11.00000 0.04121 0.04604 = 0.02940 0.00172 0.00529 -0.00618 AFIX 43 H122 2 0.423495 0.314079 0.147535 11.00000 -1.20000 AFIX 0 C123 1 0.440413 0.324335 0.222520 11.00000 0.03635 0.04355 = 0.02466 0.00053 0.00086 -0.00620 N124 3 0.432261 0.350830 0.258892 11.00000 0.03573 0.04205 = 0.02686 -0.00069 0.00104 -0.00287 O125 4 0.360164 0.388997 0.111552 11.00000 0.06653 0.05157 = 0.02549 0.00697 -0.00037 -0.00599 C126 1 0.363665 0.359790 0.071628 11.00000 0.06088 0.06260 = 0.02694 0.00311 0.00294 -0.00585 AFIX 23 H12A 2 0.317907 0.336450 0.072732 11.00000 -1.20000 H12B 2 0.430234 0.348178 0.075376 11.00000 -1.20000 AFIX 0 C127 1 0.335512 0.382701 0.022506 11.00000 0.06588 0.07751 = 0.03383 0.01538 -0.00423 -0.00884 AFIX 13 H127 2 0.383537 0.405702 0.022101 11.00000 -1.20000 AFIX 0 C128 1 0.236019 0.401378 0.015157 11.00000 0.07907 0.09696 = 0.05367 0.01756 -0.01146 -0.00135 AFIX 137 H12C 2 0.187835 0.379202 0.015009 11.00000 -1.50000 H12D 2 0.221466 0.416284 -0.016683 11.00000 -1.50000 H12E 2 0.233432 0.420909 0.042319 11.00000 -1.50000 AFIX 0 C129 1 0.343392 0.351849 -0.019238 11.00000 0.11321 0.10052 = 0.02918 0.00779 0.00622 -0.00006 AFIX 137 H12F 2 0.293176 0.330294 -0.021156 11.00000 -1.50000 H12G 2 0.407992 0.338788 -0.012182 11.00000 -1.50000 H12H 2 0.334038 0.366767 -0.051032 11.00000 -1.50000 AFIX 0 C130 1 0.475647 0.281013 0.236875 11.00000 0.03770 0.05048 = 0.02763 0.00280 0.00204 -0.00122 O131 4 0.494500 0.256056 0.206636 11.00000 0.07286 0.04998 = 0.02821 -0.00721 0.00879 0.01038 N132 3 0.483779 0.273128 0.286622 11.00000 0.04980 0.03918 = 0.02309 -0.00371 0.00472 0.00133 AFIX 43 H132 2 0.473532 0.294700 0.304697 11.00000 -1.20000 AFIX 0 C133 1 0.505908 0.235933 0.312766 11.00000 0.04351 0.03766 = 0.03145 -0.00182 0.00231 0.00202 N134 3 0.499793 0.238869 0.360518 11.00000 0.06665 0.04741 = 0.02857 0.00446 0.00768 0.00811 C135 1 0.517895 0.204321 0.388164 11.00000 0.09484 0.05804 = 0.03681 0.00778 0.00790 0.01517 AFIX 43 H135 2 0.513973 0.205810 0.422263 11.00000 -1.20000 AFIX 0 C136 1 0.541768 0.166956 0.369828 11.00000 0.10882 0.05382 = 0.04208 0.01027 0.00012 0.01072 AFIX 43 H136 2 0.553071 0.143157 0.390847 11.00000 -1.20000 AFIX 0 C137 1 0.549320 0.164029 0.320793 11.00000 0.07041 0.04331 = 0.05739 -0.00193 -0.00313 0.00997 AFIX 43 H137 2 0.566536 0.138393 0.307526 11.00000 -1.20000 AFIX 0 C138 1 0.531350 0.199130 0.291302 11.00000 0.05486 0.04652 = 0.03420 -0.00366 -0.00183 0.00361 AFIX 43 H138 2 0.536138 0.198317 0.257291 11.00000 -1.20000 AFIX 0 C142 1 0.434803 0.263494 0.585732 11.00000 0.06243 0.06016 = 0.03773 0.01360 0.01298 0.00848 AFIX 43 H142 2 0.405177 0.266336 0.613727 11.00000 -1.20000 AFIX 0 C143 1 0.508097 0.234553 0.580879 11.00000 0.06134 0.04766 = 0.04990 0.01164 0.01112 0.01366 AFIX 43 H143 2 0.535928 0.214282 0.604873 11.00000 -1.20000 AFIX 0 C144 1 0.532815 0.240980 0.534185 11.00000 0.05701 0.05542 = 0.04256 0.00015 0.01094 0.00786 AFIX 43 H144 2 0.580614 0.225798 0.521517 11.00000 -1.20000 AFIX 0 C145 1 0.475402 0.273397 0.509526 11.00000 0.05074 0.04918 = 0.03133 -0.00308 0.00551 0.00086 AFIX 43 H145 2 0.477657 0.283935 0.477435 11.00000 -1.20000 AFIX 0 C146 1 0.412828 0.287883 0.541000 11.00000 0.05114 0.04433 = 0.03032 0.00584 0.01109 0.00138 C147 1 0.340435 0.322214 0.532768 11.00000 0.04638 0.04486 = 0.03225 0.00587 0.00943 -0.00399 O148 4 0.299603 0.334152 0.565726 11.00000 0.06627 0.06411 = 0.03422 0.01056 0.02367 0.01189 N149 3 0.318386 0.338012 0.484979 11.00000 0.04672 0.04672 = 0.02558 0.00171 0.00853 0.00716 AFIX 43 H149 2 0.348380 0.326274 0.463327 11.00000 -1.20000 AFIX 0 C150 1 0.253864 0.370551 0.466799 11.00000 0.03897 0.03900 = 0.03300 -0.00284 0.00233 0.00089 C151 1 0.212285 0.396735 0.497030 11.00000 0.06029 0.06022 = 0.02501 -0.00686 0.00916 0.00626 AFIX 43 H151 2 0.224894 0.393352 0.532158 11.00000 -1.20000 AFIX 0 C152 1 0.152014 0.427777 0.473676 11.00000 0.07141 0.06023 = 0.03269 -0.01057 0.01109 0.01748 AFIX 43 H152 2 0.122565 0.446421 0.493101 11.00000 -1.20000 AFIX 0 C153 1 0.133463 0.432390 0.422650 11.00000 0.05552 0.05448 = 0.03257 -0.00373 0.00354 0.01668 AFIX 43 H153 2 0.091283 0.453647 0.406502 11.00000 -1.20000 AFIX 0 C154 1 0.178771 0.404802 0.395887 11.00000 0.03853 0.04642 = 0.02447 -0.00523 0.00473 0.00047 N155 3 0.237678 0.374176 0.417243 11.00000 0.04260 0.04033 = 0.02438 -0.00247 0.00633 -0.00063 N156 3 0.165548 0.405803 0.343279 11.00000 0.04657 0.04222 = 0.02471 -0.00980 0.00118 0.00404 AFIX 43 H156 2 0.178353 0.382811 0.328324 11.00000 -1.20000 AFIX 0 C157 1 0.134734 0.439362 0.314124 11.00000 0.03969 0.04449 = 0.03082 -0.00429 -0.00222 0.00120 O158 4 0.111810 0.473228 0.328620 11.00000 0.06920 0.04864 = 0.03907 -0.00725 0.00711 0.01482 C159 1 0.131192 0.432687 0.258531 11.00000 0.03554 0.04538 = 0.03213 -0.00655 0.00350 0.00208 C160 1 0.107404 0.466699 0.227507 11.00000 0.04059 0.04211 = 0.03642 -0.00444 -0.00073 0.00468 AFIX 43 H160 2 0.091846 0.492861 0.240143 11.00000 -1.20000 AFIX 0 C161 1 0.106972 0.461400 0.177206 11.00000 0.04758 0.04909 = 0.03314 0.00615 -0.00009 0.00377 C162 1 0.128491 0.422464 0.160724 11.00000 0.04156 0.05253 = 0.02809 0.00180 -0.00303 0.00302 AFIX 43 H162 2 0.129497 0.418055 0.126609 11.00000 -1.20000 AFIX 0 C163 1 0.148509 0.390050 0.194390 11.00000 0.03239 0.04826 = 0.02851 -0.00194 0.00354 0.00071 N164 3 0.151512 0.394491 0.243882 11.00000 0.03627 0.04455 = 0.02667 -0.00221 0.00249 -0.00069 O165 4 0.086111 0.491686 0.142030 11.00000 0.07117 0.04801 = 0.03989 0.00675 0.00562 0.01268 C166 1 0.045333 0.530173 0.155666 11.00000 0.06648 0.05113 = 0.05231 0.00117 0.01035 0.00344 AFIX 23 H16A 2 0.089654 0.542640 0.184787 11.00000 -1.20000 H16B 2 -0.018161 0.524657 0.164894 11.00000 -1.20000 AFIX 0 C167 1 0.031319 0.560356 0.111767 11.00000 0.06619 0.05388 = 0.06370 0.01590 0.01936 0.00250 AFIX 13 H167 2 0.096933 0.567436 0.105097 11.00000 -1.20000 AFIX 0 C168 1 -0.028902 0.541292 0.065440 11.00000 0.08896 0.06952 = 0.06285 0.02766 0.00158 0.00660 AFIX 137 H16C 2 -0.094630 0.535431 0.070750 11.00000 -1.50000 H16D 2 0.001608 0.515254 0.057808 11.00000 -1.50000 H16E 2 -0.032931 0.560764 0.037569 11.00000 -1.50000 AFIX 0 C169 1 -0.014738 0.600038 0.126244 11.00000 0.11609 0.04458 = 0.09689 0.02235 0.03864 0.01196 AFIX 137 H16F 2 -0.081001 0.594046 0.130659 11.00000 -1.50000 H16G 2 -0.017283 0.620929 0.099944 11.00000 -1.50000 H16H 2 0.024301 0.610789 0.157486 11.00000 -1.50000 AFIX 0 C170 1 0.167650 0.347700 0.176364 11.00000 0.03333 0.04888 = 0.02687 -0.00341 0.00199 -0.00307 O171 4 0.162540 0.340629 0.131581 11.00000 0.05197 0.05065 = 0.02384 -0.00354 0.00072 0.00406 N172 3 0.190561 0.318456 0.213000 11.00000 0.04315 0.04505 = 0.02106 -0.00383 0.00501 0.00074 AFIX 43 H172 2 0.188376 0.327111 0.243175 11.00000 -1.20000 AFIX 0 C173 1 0.217240 0.276345 0.209424 11.00000 0.03895 0.04247 = 0.02767 -0.00403 0.00356 0.00000 N174 3 0.243429 0.257869 0.253675 11.00000 0.04449 0.04607 = 0.02831 -0.00369 0.00405 -0.00276 C175 1 0.272590 0.217916 0.254333 11.00000 0.05151 0.04347 = 0.03743 0.00315 0.00285 -0.00024 AFIX 43 H175 2 0.291344 0.204354 0.285615 11.00000 -1.20000 AFIX 0 C176 1 0.276641 0.195644 0.211882 11.00000 0.05526 0.03876 = 0.04585 -0.00730 0.01406 -0.00035 AFIX 43 H176 2 0.297791 0.167428 0.213803 11.00000 -1.20000 AFIX 0 C177 1 0.249257 0.215339 0.166657 11.00000 0.05762 0.04604 = 0.03770 -0.00838 0.01883 -0.00363 AFIX 43 H177 2 0.251584 0.200701 0.136832 11.00000 -1.20000 AFIX 0 C178 1 0.218615 0.256020 0.164472 11.00000 0.05503 0.04469 = 0.02552 -0.00249 0.01237 -0.00108 AFIX 43 H178 2 0.198973 0.269946 0.133477 11.00000 -1.20000 AFIX 0 PART 11 O201 4 0.151189 0.092903 0.190460 91.00000 0.13276 0.10973 = 0.11631 0.00383 0.01983 -0.00537 C202 1 0.129371 0.109806 0.141739 91.00000 0.10374 0.09535 = 0.09972 0.00209 0.02311 -0.00093 AFIX 23 H20A 2 0.189813 0.111770 0.128508 91.00000 -1.20000 H20B 2 0.102438 0.138267 0.142738 91.00000 -1.20000 AFIX 0 C203 1 0.056472 0.082629 0.108115 91.00000 0.12793 0.10778 = 0.12084 0.01049 0.00841 -0.01321 AFIX 23 H20C 2 -0.009394 0.095239 0.102072 91.00000 -1.20000 H20D 2 0.075689 0.078158 0.075762 91.00000 -1.20000 AFIX 0 C204 1 0.058840 0.042925 0.136036 91.00000 0.11530 0.10294 = 0.09801 0.00788 0.02743 -0.00284 AFIX 23 H20E 2 0.092716 0.021050 0.120582 91.00000 -1.20000 H20F 2 -0.008249 0.033292 0.136093 91.00000 -1.20000 AFIX 0 C205 1 0.112642 0.051597 0.188065 91.00000 0.10746 0.09547 = 0.11680 0.00595 0.01748 0.00108 AFIX 23 H20G 2 0.067867 0.048772 0.211457 91.00000 -1.20000 H20H 2 0.166330 0.031250 0.197755 91.00000 -1.20000 AFIX 0 PART 12 SAME 0.01 O201 > C205 O301 4 0.083559 0.091653 0.180917 -91.00000 0.16049 0.06633 = 0.09225 0.00918 0.03443 0.00196 C302 1 0.068119 0.111427 0.133918 -91.00000 0.13089 0.07756 = 0.08980 0.01897 0.02231 -0.01235 AFIX 23 H30A 2 0.117750 0.133379 0.133796 -91.00000 -1.20000 H30B 2 0.002766 0.124519 0.126212 -91.00000 -1.20000 AFIX 0 C303 1 0.076093 0.077762 0.095199 -91.00000 0.09826 0.12057 = 0.08810 0.00288 0.03813 -0.01059 AFIX 23 H30C 2 0.036194 0.084681 0.062056 -91.00000 -1.20000 H30D 2 0.144552 0.073112 0.092330 -91.00000 -1.20000 AFIX 0 C304 1 0.035691 0.041033 0.118133 -91.00000 0.10338 0.07832 = 0.11125 -0.00033 0.01498 0.00174 AFIX 23 H30E 2 0.059246 0.014409 0.106634 -91.00000 -1.20000 H30F 2 -0.036491 0.041184 0.110404 -91.00000 -1.20000 AFIX 0 C305 1 0.075468 0.047833 0.173095 -91.00000 0.12607 0.07108 = 0.10723 0.01845 0.01417 -0.00959 AFIX 23 H30G 2 0.030868 0.035639 0.192931 -91.00000 -1.20000 H30H 2 0.140124 0.034413 0.183272 -91.00000 -1.20000 AFIX 0 PART 0 PART 1 SAME 0.01 O201 > C205 O206 4 0.722733 0.033522 0.417426 21.00000 0.09558 0.10274 = 0.06932 0.00097 0.00551 -0.02374 C207 1 0.679953 0.000294 0.385235 21.00000 0.08351 0.05010 = 0.06017 -0.00948 0.00962 0.00798 AFIX 23 H20I 2 0.650444 -0.020482 0.404374 21.00000 -1.20000 H20J 2 0.730760 -0.013860 0.371001 21.00000 -1.20000 AFIX 0 C208 1 0.602063 0.018288 0.343583 21.00000 0.09397 0.07330 = 0.06943 -0.00393 -0.01023 -0.01217 AFIX 23 H20K 2 0.614474 0.010273 0.310613 21.00000 -1.20000 H20L 2 0.536524 0.008245 0.346229 21.00000 -1.20000 AFIX 0 C209 1 0.609363 0.063318 0.350436 21.00000 0.03769 0.04375 = 0.06820 0.00724 0.00425 0.00655 AFIX 23 H20M 2 0.553807 0.074074 0.363896 21.00000 -1.20000 H20N 2 0.610019 0.077493 0.318463 21.00000 -1.20000 AFIX 0 C210 1 0.704643 0.070320 0.387131 21.00000 0.04405 0.05010 = 0.08859 -0.01188 0.00056 0.01141 AFIX 23 H21A 2 0.758292 0.074907 0.369241 21.00000 -1.20000 H21B 2 0.699769 0.095070 0.408049 21.00000 -1.20000 AFIX 0 PART 2 SAME 0.01 O201 > C205 O306 4 0.682797 0.063918 0.348410 -21.00000 0.17985 0.09022 = 0.10821 0.00377 0.01993 0.00961 C307 1 0.660641 0.021651 0.336753 -21.00000 0.10602 0.09975 = 0.09362 -0.01627 0.00525 -0.01130 AFIX 23 H30I 2 0.708907 0.009818 0.318841 -21.00000 -1.20000 H30J 2 0.595207 0.019435 0.314870 -21.00000 -1.20000 AFIX 0 C308 1 0.662866 -0.002636 0.384842 -21.00000 0.12369 0.09698 = 0.11258 0.00148 -0.00231 -0.02449 AFIX 23 H30K 2 0.597480 -0.013611 0.386285 -21.00000 -1.20000 H30L 2 0.709653 -0.026109 0.388119 -21.00000 -1.20000 AFIX 0 C309 1 0.695343 0.029608 0.424397 -21.00000 0.16770 0.14484 = 0.11233 -0.00276 0.01617 -0.01603 AFIX 23 H30M 2 0.767115 0.029680 0.435784 -21.00000 -1.20000 H30N 2 0.664394 0.025320 0.453341 -21.00000 -1.20000 AFIX 0 C310 1 0.659384 0.069375 0.396434 -21.00000 0.17466 0.10613 = 0.13149 -0.02754 0.04048 0.01564 AFIX 23 H31A 2 0.588219 0.072757 0.393518 -21.00000 -1.20000 H31B 2 0.693033 0.094109 0.413521 -21.00000 -1.20000 AFIX 0 PART 3 SAME 0.01 O201 > C205 O211 4 0.174773 0.598387 0.253614 31.00000 0.10616 0.09300 = 0.10396 0.01666 -0.02359 -0.00489 C212 1 0.143431 0.598248 0.299150 31.00000 0.11556 0.13894 = 0.14366 0.00985 0.01292 0.03123 AFIX 23 H21C 2 0.077268 0.586056 0.294471 31.00000 -1.20000 H21D 2 0.140841 0.627154 0.311498 31.00000 -1.20000 AFIX 0 C213 1 0.214181 0.572731 0.336330 31.00000 0.08074 0.07723 = 0.08252 -0.00906 0.01078 -0.00922 AFIX 23 H21E 2 0.239590 0.589114 0.366812 31.00000 -1.20000 H21F 2 0.182514 0.547170 0.345619 31.00000 -1.20000 AFIX 0 C214 1 0.293757 0.562103 0.310089 31.00000 0.09997 0.07706 = 0.06756 0.00711 0.01013 0.00819 AFIX 23 H21G 2 0.289646 0.532490 0.299642 31.00000 -1.20000 H21H 2 0.358394 0.567181 0.331803 31.00000 -1.20000 AFIX 0 C215 1 0.277550 0.590681 0.265300 31.00000 0.10745 0.08241 = 0.06115 -0.00264 -0.00174 -0.00810 AFIX 23 H21I 2 0.314124 0.617067 0.273281 31.00000 -1.20000 H21J 2 0.298957 0.577120 0.236963 31.00000 -1.20000 AFIX 0 PART 4 SAME 0.01 O201 > C205 O311 4 0.197911 0.574610 0.251076 -31.00000 0.10586 0.11390 = 0.09424 -0.03337 0.00128 0.03281 C312 1 0.128573 0.587914 0.278145 -31.00000 0.09418 0.09550 = 0.07373 -0.00402 0.01667 0.01208 AFIX 23 H31C 2 0.079626 0.565757 0.278745 -31.00000 -1.20000 H31D 2 0.094465 0.613174 0.262732 -31.00000 -1.20000 AFIX 0 C313 1 0.184182 0.597492 0.330974 -31.00000 0.09595 0.09689 = 0.08087 -0.00382 0.00203 0.00571 AFIX 23 H31E 2 0.215062 0.625391 0.333217 -31.00000 -1.20000 H31F 2 0.141609 0.595455 0.355529 -31.00000 -1.20000 AFIX 0 C314 1 0.257792 0.563498 0.337431 -31.00000 0.09218 0.08480 = 0.10122 0.00618 0.01255 -0.00492 AFIX 23 H31G 2 0.231324 0.537545 0.349040 -31.00000 -1.20000 H31H 2 0.317489 0.571593 0.361641 -31.00000 -1.20000 AFIX 0 C315 1 0.278846 0.557839 0.286036 -31.00000 0.11382 0.11545 = 0.10960 -0.01051 0.00977 0.02232 AFIX 23 H31I 2 0.339549 0.572677 0.283441 -31.00000 -1.20000 H31J 2 0.287104 0.527872 0.279239 -31.00000 -1.20000 AFIX 6 PART 0 O501 4 0.218329 0.317654 0.327358 11.00000 0.07437 0.05344 = 0.03623 -0.01362 -0.00696 0.00543 H51A 2 0.267981 0.321745 0.348516 11.00000 -1.50000 H51B 2 0.228760 0.295729 0.313973 11.00000 -1.50000 AFIX 6 O502 4 0.415833 0.313530 0.390446 11.00000 0.06642 0.04798 = 0.05197 -0.00860 -0.00491 0.00268 H52A 2 0.448948 0.293404 0.385796 11.00000 -1.50000 H52B 2 0.455417 0.332358 0.398805 11.00000 -1.50000 AFIX 6 O503 4 0.634263 0.321282 0.448502 11.00000 0.07684 0.06389 = 0.03387 0.00840 0.02334 0.01716 H53A 2 0.659356 0.298170 0.453698 11.00000 -1.50000 H53B 2 0.645674 0.328370 0.421571 11.00000 -1.50000 AFIX 0 O504 4 0.783191 0.301667 0.191581 11.00000 0.09829 0.08056 = 0.03260 0.00227 0.02576 0.01392 AFIX 3 H54A 2 0.787727 0.299939 0.162338 11.00000 -1.50000 H54B 2 0.793794 0.277939 0.202514 11.00000 -1.50000 AFIX 6 O505 4 0.954072 0.293917 0.134578 11.00000 0.07428 0.05246 = 0.02988 0.00429 -0.00075 -0.00292 H55A 2 0.950386 0.281663 0.160345 11.00000 -1.50000 H55B 2 0.939081 0.318072 0.139352 11.00000 -1.50000 AFIX 0 HKLF 4 REM ms_y_FPPP in P2(1)/c REM R1 = 0.0638 for 11890 Fo > 4sig(Fo) and 0.1062 for all 18404 data REM 1788 parameters refined using 633 restraints END WGHT 0.0795 8.8147 REM Instructions for potential hydrogen bonds EQIV $1 x+1, y, z HTAB N9 O171_$1 HTAB C11 O8 HTAB C13 O18 HTAB N16 N24 HTAB N32 N24 HTAB C36 O201_$1 HTAB C36 O301_$1 HTAB C38 O31 HTAB N49 O505 HTAB C53 O58 HTAB N56 N64 HTAB N56 O504 HTAB N72 N64 HTAB N72 O504 EQIV $2 x, -y+1/2, z+1/2 HTAB C78 O48_$2 HTAB C78 O71 HTAB N109 O503 HTAB C111 O108 HTAB C113 O118 HTAB N116 N124 HTAB N116 O502 HTAB N132 N124 HTAB C138 O131 HTAB N149 O502 HTAB C151 O148 HTAB C153 O158 HTAB N156 O501 HTAB C166 O311 HTAB N172 N164 HTAB N172 O501 HTAB C178 O171 HTAB C213 O158 HTAB C314 O158 HTAB C315 O118 HTAB O501 N155 HTAB O501 O502 HTAB O501 N174 HTAB O502 N134 HTAB O502 N115 HTAB O502 O503 HTAB O503 O48_$2 HTAB O503 O71 HTAB O504 N55 HTAB O504 O505 HTAB O504 N74 HTAB O505 N34 HTAB O505 N15 REM Highest difference peak 0.567, deepest hole -0.462, 1-sigma level 0.058 Q1 1 0.6028 0.2973 0.5472 11.00000 0.05 0.57 Q2 1 0.9778 0.2336 0.0221 11.00000 0.05 0.54 Q3 1 0.5059 0.2962 0.6038 11.00000 0.05 0.51 Q4 1 1.0837 0.2478 0.0307 11.00000 0.05 0.45 Q5 1 0.9709 0.2448 -0.0334 11.00000 0.05 0.43 Q6 1 0.5039 0.2776 0.5489 11.00000 0.05 0.42 Q7 1 1.0745 0.2414 -0.0303 11.00000 0.05 0.41 Q8 1 0.5934 0.0657 0.3861 11.00000 0.05 0.41 Q9 1 0.6108 0.2944 0.6100 11.00000 0.05 0.40 Q10 1 0.6023 0.0495 0.3411 11.00000 0.05 0.34 Q11 1 0.9170 0.2527 -0.0036 11.00000 0.05 0.34 Q12 1 0.7100 0.2978 0.1738 11.00000 0.05 0.30 Q13 1 0.4525 0.2898 0.5704 11.00000 0.05 0.29 Q14 1 0.5633 0.0263 0.3716 11.00000 0.05 0.28 Q15 1 0.1853 0.3934 0.2221 11.00000 0.05 0.28 Q16 1 0.7447 0.5508 0.3606 11.00000 0.05 0.27 Q17 1 0.5767 0.2607 0.6101 11.00000 0.05 0.26 Q18 1 1.0012 0.2853 0.0030 11.00000 0.05 0.26 Q19 1 0.9256 0.2976 0.3024 11.00000 0.05 0.26 Q20 1 0.9108 0.2246 0.0311 11.00000 0.05 0.25 Q21 1 0.3259 0.4607 0.2989 11.00000 0.05 0.25 Q22 1 1.0093 0.1734 0.2676 11.00000 0.05 0.24 Q23 1 0.7692 0.3337 0.0687 11.00000 0.05 0.24 Q24 1 0.6846 0.3250 0.0614 11.00000 0.05 0.24 Q25 1 0.9917 0.2843 -0.0290 11.00000 0.05 0.24 Q26 1 0.7344 0.0983 0.3874 11.00000 0.05 0.24 Q27 1 0.0656 0.5895 0.3480 11.00000 0.05 0.24 Q28 1 0.1429 0.5727 0.3452 11.00000 0.05 0.24 Q29 1 0.7571 0.5687 0.3440 11.00000 0.05 0.23 Q30 1 0.1377 0.3270 0.1949 11.00000 0.05 0.23 Q31 1 1.1330 0.2339 0.0115 11.00000 0.05 0.23 Q32 1 0.0832 0.5891 0.3328 11.00000 0.05 0.23 Q33 1 0.1100 0.3949 0.2136 11.00000 0.05 0.23 Q34 1 0.3187 0.2077 0.2273 11.00000 0.05 0.23 Q35 1 0.9136 0.4476 0.5386 11.00000 0.05 0.22 Q36 1 0.9918 0.3042 0.0018 11.00000 0.05 0.22 Q37 1 0.5102 0.2797 0.2615 11.00000 0.05 0.22 Q38 1 1.0991 0.1833 0.2702 11.00000 0.05 0.22 Q39 1 0.6913 0.2473 -0.0005 11.00000 0.05 0.22 Q40 1 1.0308 0.3028 0.3003 11.00000 0.05 0.22 Q41 1 0.6618 0.2987 0.5789 11.00000 0.05 0.22 Q42 1 0.5737 0.2566 0.5628 11.00000 0.05 0.22 Q43 1 0.7064 0.2528 0.3216 11.00000 0.05 0.21 Q44 1 0.6530 0.2756 0.5831 11.00000 0.05 0.21 Q45 1 0.5442 0.2397 0.3392 11.00000 0.05 0.21 Q46 1 0.8838 0.1995 0.0493 11.00000 0.05 0.21 Q47 1 0.1049 0.4342 0.2825 11.00000 0.05 0.21 Q48 1 0.2903 0.3781 0.3946 11.00000 0.05 0.21 Q49 1 0.3682 0.2947 0.4188 11.00000 0.05 0.21 Q50 1 0.5858 0.0150 0.4693 11.00000 0.05 0.21 ; _shelx_res_checksum 65880 _shelx_hkl_file ; 0 0 4 1493.29 13.7332 1 0 0 6 1925.16 18.9283 1 0 0 -6 1995.26 20.3011 1 0 0 8 45.9327 3.63295 1 0 0 -8 47.0503 3.80340 1 0 0 10 35.8277 3.67984 1 0 0 -10 35.1307 4.04077 1 0 0 -12 23.0807 4.02082 1 0 0 12 22.6047 3.52360 1 0 0 -14 372.002 14.0734 1 0 0 14 380.824 13.1337 1 0 0 -16 242.820 12.4495 1 0 0 16 229.323 10.8434 1 0 0 -18 31.7433 5.21646 1 0 0 18 33.2957 4.89909 1 0 0 20 21.3006 4.25065 1 0 0 -20 23.1386 5.81508 1 0 0 -22 57.4497 7.94669 1 0 0 22 87.4630 8.85435 1 0 0 24 68.5874 7.80230 1 0 0 -24 61.9453 9.48420 1 0 0 26 34.3328 6.57297 1 0 0 -26 43.0145 8.21016 1 0 0 28 273.564 16.2540 1 0 0 -28 243.043 18.3201 1 0 0 -30 5.19940 7.71355 1 0 0 30 0.73714 4.76940 1 0 -1 -4 2000.15 16.9634 1 0 1 4 1953.72 16.4455 1 0 -1 4 1874.37 15.0618 1 0 -1 5 309.010 6.92614 1 0 1 5 317.613 7.42408 1 0 -1 -5 320.997 7.68606 1 0 -1 -6 157.602 5.93835 1 0 -1 6 136.187 5.04681 1 0 1 6 139.947 5.43969 1 0 1 7 647.332 12.2117 1 0 1 -7 682.995 12.6093 1 0 -1 7 659.362 11.8460 1 0 -1 -7 685.192 13.0399 1 0 -1 -8 128.288 6.13458 1 0 1 8 136.224 5.95346 1 0 1 -8 144.467 6.26062 1 0 -1 8 130.343 5.77056 1 0 -1 9 36.3991 3.42979 1 0 -1 -9 39.5401 3.78304 1 0 1 9 36.7071 3.60848 1 0 1 -9 43.2558 3.85154 1 0 1 10 317.029 10.1650 1 0 -1 -10 363.242 11.4230 1 0 1 -10 338.783 10.9646 1 0 -1 10 336.645 10.2266 1 0 1 -11 151.154 7.77941 1 0 1 11 154.149 7.49838 1 0 -1 11 147.170 7.14778 1 0 -1 -11 153.939 8.08783 1 0 1 12 204.535 8.94038 1 0 -1 12 190.086 8.43375 1 0 -1 -12 177.165 9.03207 1 0 1 -12 187.661 9.04730 1 0 1 -13 43.8340 4.99409 1 0 1 13 46.6457 4.52016 1 0 -1 13 33.4797 4.11246 1 0 -1 -13 49.2014 5.42003 1 0 -1 -14 3.34588 2.25599 1 0 1 14 1.94886 2.51422 1 0 -1 14-1.78852 3.06094 1 0 1 -14 3.77683 3.15718 1 0 1 15 6.30787 2.43637 1 0 -1 -15 7.25530 3.42000 1 0 -1 15 3.33087 2.44133 1 0 1 -15 8.53831 3.30592 1 0 -1 16 60.0529 5.82145 1 0 -1 -16 60.9885 6.69785 1 0 1 16 57.3241 5.59536 1 0 1 -16 56.0016 6.16732 1 0 1 -17 5.60346 3.40595 1 0 -1 17 4.03039 2.67912 1 0 -1 -17 8.57415 4.06728 1 0 1 17 1.61277 2.50307 1 0 -1 18 2.26259 2.67477 1 0 1 -18 0.98695 2.92645 1 0 1 18-1.04780 2.93192 1 0 -1 -18-0.23866 3.11505 1 0 1 -19 50.2193 6.87441 1 0 -1 -19 45.8716 6.26233 1 0 -1 19 43.3085 5.61009 1 0 1 19 48.4178 6.09849 1 0 -1 -20 14.2572 4.94110 1 0 -1 20 10.8920 3.75282 1 0 1 -20 11.7382 4.01883 1 0 1 20 17.1827 4.77331 1 0 1 -21 20.3501 5.02557 1 0 1 21 31.0818 5.97072 1 0 -1 -21 22.2425 5.48854 1 0 -1 21 34.3277 5.42460 1 0 -1 22 94.4010 9.19308 1 0 1 -22 80.1064 9.45174 1 0 1 22 86.3734 9.00313 1 0 -1 -22 80.6678 9.38207 1 0 1 -23 4.67432 5.21005 1 0 -1 23 0.91520 3.71064 1 0 1 23 7.17123 4.32343 1 0 -1 -23 3.16360 4.35644 1 0 1 24 23.9281 5.77328 1 0 1 -24 27.5668 7.42164 1 0 -1 24 19.7389 5.11347 1 0 -1 -24 33.0433 7.63374 1 0 -1 -25 0.41784 4.73020 1 0 -1 25 11.9984 4.82612 1 0 1 25 1.24307 3.88045 1 0 1 -25 2.66981 4.97561 1 0 -1 26 19.5617 5.68801 1 0 1 26 21.8644 4.76573 1 0 1 -26 13.9749 6.16085 1 0 -1 -26 14.2945 5.38601 1 0 -1 -27 14.4822 6.38701 1 0 1 27 24.3499 5.85214 1 0 -1 27 23.1067 6.19025 1 0 1 -27 24.5612 7.95179 1 0 1 -28-0.72980 6.01921 1 0 -1 28 2.17735 5.19483 1 0 -1 -28 0.04905 7.17453 1 0 1 28 15.6017 5.95045 1 0 1 -29-1.07929 5.16367 1 0 -1 29 4.01565 4.97210 1 0 1 29-3.19055 6.46301 1 0 -1 -29-3.05176 6.66752 1 0 -1 30 7.84066 5.31689 1 0 -1 -30 9.13689 7.65991 1 0 1 -30 3.78342 6.00726 1 0 1 30 7.70554 5.83832 1 0 2 4 4458.18 26.6792 1 0 -2 -4 4530.04 27.0826 1 0 2 5 157.829 5.43756 1 0 -2 5 154.154 4.80022 1 0 -2 -5 165.717 5.87024 1 0 -2 6 8.97042 1.72570 1 0 2 6 7.81830 1.87572 1 0 -2 -6 8.30931 1.97453 1 0 2 7 52.7786 3.78419 1 0 -2 -7 60.9828 4.39612 1 0 -2 7 54.5320 3.58355 1 0 2 8 116.867 5.78677 1 0 -2 8 127.547 5.47894 1 0 -2 -8 120.864 6.30350 1 0 -2 9 197.222 7.32673 1 0 -2 -9 202.340 8.47215 1 0 2 9 188.775 7.60137 1 0 2 -9 196.196 7.81549 1 0 2 -10 83.0867 5.45527 1 0 -2 10 96.3904 5.51061 1 0 2 10 88.8766 5.72396 1 0 -2 -10 95.1806 6.18108 1 0 -2 11 170.562 7.61133 1 0 -2 -11 164.339 8.42287 1 0 2 11 165.591 7.96258 1 0 2 -11 168.520 8.08174 1 0 2 -12 27.6665 3.89912 1 0 2 12 28.9050 3.76600 1 0 -2 12 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684.711 8.09869 1 2 -4 2 680.056 7.93958 1 2 -4 3 160.272 4.26474 1 2 4 3 160.253 4.87869 1 -2 4 -3 157.866 4.32835 1 -2 -4 -3 158.651 5.09338 1 -2 4 -4 101.025 3.82973 1 2 -4 4 99.9977 3.63569 1 -2 -4 -4 97.3445 4.33986 1 2 4 4 97.5636 4.11191 1 2 -4 5 142.237 4.61420 1 -2 4 -5 143.964 5.00896 1 -2 -4 -5 128.183 5.47693 1 2 4 5 152.334 5.49875 1 -2 4 -6 444.468 9.50873 1 2 4 6 427.208 9.94717 1 2 -4 6 419.092 8.41712 1 -2 -4 -6 414.535 10.5130 1 -2 4 -7 97.1226 4.89026 1 -2 -4 -7 114.209 5.87866 1 2 -4 7 101.079 4.47409 1 2 4 7 108.572 5.41894 1 -2 4 -8 58.9738 4.23701 1 2 4 8 51.8284 4.13583 1 2 -4 8 51.7078 3.67669 1 -2 -4 -8 50.5112 4.39350 1 -2 -4 -9 481.109 13.3156 1 2 -4 9 476.002 11.1356 1 2 4 9 461.769 12.3446 1 -2 4 -9 468.761 12.1013 1 2 4 10 452.505 12.6887 1 -2 4 -10 467.851 12.8426 1 2 -4 10 427.915 11.1770 1 -2 -4 -10 409.869 13.0387 1 -2 -4 -11 251.997 11.0976 1 2 -4 11 243.500 8.99145 1 -2 4 -11 237.272 9.56777 1 2 4 11 217.699 9.20377 1 -2 4 -12 21.0908 3.43671 1 -2 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6.75192 3.15200 1 -2 5 19 4.16038 2.85237 1 2 5 -19 5.97672 3.66351 1 -2 -5 19 8.13561 3.43075 1 2 5 -18 2.82683 2.97537 1 -2 5 18 9.58517 3.65617 1 -2 -5 18 9.17576 2.82597 1 2 5 -17 23.2065 4.41694 1 -2 -5 17 20.0597 3.52102 1 -2 5 17 19.5213 4.31712 1 -2 -5 16 21.9096 3.78335 1 2 5 -16 18.2314 3.90841 1 -2 5 16 18.0170 3.99763 1 -2 5 15 44.2415 5.26730 1 -2 -5 15 44.9881 4.67306 1 2 5 -15 49.0764 5.64688 1 -2 -5 14 182.061 8.67928 1 -2 5 14 180.437 10.0205 1 2 5 -14 190.618 9.89244 1 2 5 -13 12.9993 3.28567 1 -2 5 13 19.6422 4.28986 1 -2 -5 13 15.0080 3.19924 1 2 5 -12 431.345 13.3573 1 -2 5 12 415.984 14.1356 1 2 -5 -12 425.283 15.1478 1 -2 -5 12 419.185 12.0878 1 2 5 -11 62.3078 5.10892 1 2 -5 -11 58.9614 5.66234 1 -2 5 11 59.5764 5.35226 1 -2 -5 11 64.5774 4.55918 1 -2 5 10 98.9729 6.87587 1 -2 -5 10 114.286 5.87298 1 2 5 -10 113.260 6.32145 1 2 -5 -10 109.559 7.31522 1 2 -5 -9-0.15747 2.48937 1 2 5 -9 2.43833 1.68248 1 -2 5 9-0.10023 2.39958 1 -2 -5 9 1.58388 1.51558 1 -2 5 8 17.3485 2.89140 1 -2 -5 8 13.9883 2.08018 1 2 5 -8 17.4730 2.41531 1 2 -5 -8 15.6155 3.02044 1 -2 -5 7 252.948 7.05602 1 -2 5 7 270.388 9.68392 1 2 5 -7 272.834 7.82909 1 2 5 -6 67.7359 3.68700 1 -2 -5 6 62.5223 3.34566 1 -2 5 6 60.2076 4.55047 1 2 5 -5-0.25034 1.02574 1 -2 -5 5 1.02147 0.91380 1 2 5 -4 20.0266 1.76916 1 -2 -5 4 18.3431 1.55436 1 -2 -5 3 86.5020 2.76412 1 2 5 -3 91.9110 2.96238 1 -2 -5 2 75.1993 2.24083 1 2 5 -2 75.3559 2.36875 1 -2 -5 1 58.3447 1.78765 1 2 5 -1 62.6889 1.91534 1 2 5 0 88.5660 2.09598 1 -2 5 0 85.9154 2.91720 1 2 -5 1 14.7820 1.49392 1 -2 5 -1 14.6776 1.41062 1 2 -5 2 71.4088 2.89834 1 -2 5 -2 73.2159 2.86077 1 2 -5 3 132.681 4.05176 1 2 5 3 121.775 4.74486 1 -2 5 -3 135.973 4.20784 1 2 -5 4 255.197 5.95723 1 -2 5 -4 250.246 5.92298 1 2 5 4 250.228 7.07261 1 -2 -5 -4 241.998 7.17771 1 2 -5 5 58.6481 3.05045 1 -2 -5 -5 59.1618 3.96387 1 2 5 5 62.2810 3.89642 1 -2 5 -5 53.8183 3.19244 1 -2 -5 -6 239.239 8.32679 1 2 -5 6 239.456 6.54439 1 2 5 6 232.001 7.68716 1 -2 5 -6 252.913 7.25611 1 2 -5 7 0.65763 0.98523 1 -2 -5 -7 0.84524 1.44327 1 -2 5 -7-0.92079 1.40078 1 2 5 7 0.73422 1.32389 1 2 -5 8 565.191 11.1175 1 2 5 8 571.185 13.2928 1 -2 5 -8 584.104 12.6427 1 -2 -5 -8 582.926 14.3685 1 -2 5 -9 75.7503 5.03943 1 -2 -5 -9 73.2335 5.61481 1 2 5 9 69.7391 5.07360 1 2 -5 9 71.9392 4.42235 1 -2 -5 -10 8.13453 2.48237 1 2 -5 10 9.45423 1.99989 1 -2 5 -10 9.90677 2.48857 1 2 5 10 9.54061 2.13530 1 2 5 11 85.2823 5.81922 1 2 -5 11 90.5273 5.27600 1 -2 5 -11 90.3280 6.05187 1 -2 -5 -11 96.8230 7.03274 1 -2 -5 -12 140.736 8.59946 1 2 5 12 153.041 8.19957 1 -2 5 -12 155.719 8.38437 1 2 -5 12 147.927 7.12929 1 2 -5 13 2.84493 2.01853 1 -2 5 -13 4.30170 2.45778 1 2 5 13 4.93135 2.58689 1 -2 -5 -13 5.88663 3.34252 1 2 -5 14 8.31719 2.18195 1 -2 5 -14 6.40032 3.02861 1 -2 -5 -14 9.29697 3.31739 1 2 5 14 4.90250 2.53351 1 2 -5 15 42.4015 4.64980 1 -2 -5 -15 31.5230 5.05161 1 -2 5 -15 42.9062 5.20380 1 2 5 15 41.8792 5.12625 1 2 -5 16 17.9983 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314.789 4.53525 1 2 6 -1 324.903 4.62442 1 2 6 0 244.042 3.88351 1 -2 6 0 247.634 5.23445 1 2 -6 1 203.536 4.89773 1 -2 6 -1 201.942 4.71053 1 -2 6 -2 655.736 8.98626 1 2 -6 2 657.472 8.84839 1 -2 6 -3 22.1394 1.89127 1 2 6 3 23.3906 2.44991 1 2 -6 3 22.7808 1.98857 1 2 6 4 174.853 6.35567 1 2 -6 4 186.595 5.26166 1 -2 6 -4 187.003 5.36261 1 -2 6 -5 271.199 6.89904 1 2 6 5 284.601 8.35405 1 2 -6 5 278.075 6.71497 1 2 6 6 46.5633 3.74449 1 -2 6 -6 49.0468 3.33258 1 -2 -6 -6 46.6431 3.95536 1 2 -6 6 48.1292 3.07848 1 2 -6 7 34.3971 2.80566 1 -2 -6 -7 33.0474 3.59279 1 2 6 7 37.0509 3.55839 1 -2 6 -7 42.9070 3.45290 1 2 6 8 59.8307 4.52302 1 -2 6 -8 60.5389 4.28978 1 2 -6 8 56.3210 3.73576 1 -2 -6 -8 65.1461 5.15109 1 2 -6 9 1073.42 16.2143 1 -2 6 -9 1045.32 18.1799 1 2 6 9 1037.43 19.3619 1 -2 -6 -9 1008.77 20.3154 1 -2 6 -10 654.539 15.1176 1 2 6 10 647.851 15.7638 1 2 -6 10 648.409 13.2422 1 -2 -6 -10 642.510 17.0094 1 -2 -6 -11 0.80998 2.34256 1 -2 6 -11-1.06889 2.01941 1 2 -6 11 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7.63763 1 -3 -8 28 1.31001 4.76087 1 3 8 -28 2.91019 5.84355 1 3 8 -27 36.9985 8.72890 1 -3 -8 27 31.2073 6.03756 1 -3 8 27 28.8367 6.79339 1 3 -8 -27 30.6926 9.33368 1 -3 8 26 8.88825 5.65224 1 -3 -8 26 13.7776 4.47872 1 3 8 -26 15.0095 6.26010 1 -3 8 25 31.3887 6.47381 1 -3 -8 25 27.5322 5.78336 1 3 8 -25 36.4300 8.03962 1 -3 -8 24 19.0018 5.40925 1 -3 8 24 14.5782 5.69237 1 3 8 -24 22.4894 6.23312 1 3 8 -23 14.9663 4.67379 1 -3 -8 23 18.7476 4.57703 1 -3 8 23 15.8430 5.52803 1 -3 -8 22 49.2514 6.27096 1 3 8 -22 44.3142 7.12640 1 -3 8 22 55.4544 8.06672 1 3 8 -21 10.8124 4.29049 1 -3 -8 21 13.3513 4.17215 1 -3 8 21 16.6223 4.96012 1 -3 -8 20 71.2894 6.92719 1 -3 8 20 51.7804 7.06856 1 3 8 -20 68.7908 7.89033 1 3 -8 -19 93.6934 10.0477 1 -3 -8 19 106.695 8.00118 1 3 8 -19 112.920 9.31684 1 -3 8 19 90.7813 8.81199 1 -3 -8 18 94.5535 7.33457 1 3 -8 -18 88.7465 9.41535 1 -3 8 18 81.4433 8.17036 1 3 8 -18 95.2330 8.86400 1 3 8 -17 19.6095 4.55078 1 -3 8 17 17.8809 4.05242 1 -3 -8 17 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6 11 14.1078 2.94325 1 -4 -6 10 51.0014 4.05833 1 -4 6 10 48.2733 5.13634 1 4 6 -10 52.4160 4.42874 1 4 6 -9 11.4724 2.32514 1 -4 6 9 13.2600 3.37547 1 -4 -6 9 13.2579 2.09927 1 -4 -6 8 197.448 6.56562 1 4 6 -8 185.793 7.21053 1 -4 6 8 190.882 9.27665 1 4 6 -7 2.49596 1.30633 1 -4 6 7 4.47499 2.46244 1 -4 -6 7 2.56709 1.16643 1 4 6 -6 25.4562 2.41873 1 -4 -6 6 18.3210 1.77883 1 -4 -6 5 772.935 9.27117 1 4 6 -5 784.356 11.1858 1 -4 -6 4 98.8377 2.97443 1 4 6 -4 100.199 3.61657 1 4 6 -3 163.636 3.98288 1 -4 -6 3 162.887 3.24491 1 4 6 -2 458.720 5.61901 1 -4 -6 2 477.799 4.64496 1 -4 6 1 599.879 8.76228 1 4 6 -1 583.926 5.05902 1 4 6 0 14.1071 0.77931 1 -4 6 0 14.0986 1.53119 1 -4 6 -1 85.4511 3.47222 1 4 6 1 77.3315 2.92909 1 4 -6 1 87.5390 3.58700 1 -4 6 -2 43.0910 2.58051 1 4 6 2 46.1320 2.56872 1 4 -6 2 48.1755 2.71208 1 -4 6 -3 108.075 4.26869 1 4 6 3 108.830 4.09747 1 4 -6 3 115.352 4.29117 1 -4 6 -4 259.046 6.83680 1 4 6 4 244.836 6.74417 1 4 -6 4 248.866 6.45981 1 -4 -6 -5 11.9058 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4.15499 5.21663 1 -4 -7 25 4.27883 3.97555 1 -4 -7 24 19.6068 5.03482 1 4 -7 -24 20.6785 7.17043 1 4 7 -24 11.9840 5.68608 1 -4 7 24 18.7811 5.45218 1 -4 7 23-0.06619 4.26714 1 -4 -7 23-3.70624 4.45431 1 4 -7 -23 0.58410 4.99938 1 4 7 -23 2.53102 4.70204 1 4 -7 -22 170.632 14.6845 1 -4 7 22 182.131 12.7219 1 4 7 -22 170.823 13.1405 1 -4 -7 22 174.337 11.0140 1 -4 7 21 15.8234 4.32534 1 4 -7 -21 26.3900 6.72015 1 -4 -7 21 21.1733 4.52253 1 4 7 -21 29.5680 6.12472 1 4 -7 -20 5.46439 4.56757 1 -4 -7 20 7.82525 3.17007 1 4 7 -20 8.12360 3.91210 1 -4 7 20 3.53013 3.53663 1 -4 7 19 83.0082 8.55245 1 -4 -7 19 92.0855 7.38564 1 4 -7 -19 88.3279 9.68251 1 4 7 -19 103.468 9.13999 1 4 7 -18 35.3961 5.32656 1 4 -7 -18 33.7935 6.59888 1 -4 -7 18 29.8374 4.35072 1 -4 7 18 37.5726 5.91149 1 4 7 -17 21.3326 4.37610 1 -4 7 17 29.4222 5.27997 1 -4 -7 17 32.7370 4.48345 1 4 -7 -17 30.5419 5.91354 1 4 -7 -16 1.01709 3.37440 1 -4 -7 16-0.96473 2.24226 1 -4 7 16-1.80498 2.87412 1 4 7 -16 1.02608 2.56496 1 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1.73214 1 4 7 0 313.850 4.05625 1 -4 7 0 318.002 6.85441 1 -4 7 -1 184.571 5.29448 1 4 -7 1 190.774 5.53928 1 -4 7 -2 0.39556 0.85896 1 4 7 2-0.11945 0.90708 1 4 -7 2 0.08344 0.97024 1 -4 7 -3 43.3611 2.91235 1 4 7 3 44.7307 2.97647 1 4 -7 3 42.4206 2.80700 1 -4 7 -4 2.07458 1.22777 1 4 -7 4 1.30647 1.03142 1 4 7 4 0.90905 1.13748 1 -4 7 -5-0.03835 1.28327 1 4 -7 5-0.81685 1.03297 1 4 7 5 1.09748 1.67109 1 4 -7 6 45.8881 3.33648 1 4 7 6 42.3583 3.59171 1 -4 7 -6 40.7324 3.42623 1 -4 -7 -7 3.29873 1.55374 1 4 7 7 2.07486 1.50033 1 -4 7 -7 3.81085 1.57900 1 4 -7 8 78.4128 4.70932 1 -4 7 -8 69.6824 4.91664 1 4 7 8 78.4956 5.73709 1 -4 -7 -8 64.5468 5.21056 1 -4 7 -9-0.69365 1.55081 1 4 -7 9 1.09033 1.50346 1 -4 -7 -9 1.78547 1.81383 1 4 7 9-1.93864 2.17295 1 4 -7 10 0.68867 1.52127 1 -4 7 -10-0.53704 2.04944 1 -4 -7 -10 0.15744 1.99088 1 4 7 10 1.48416 2.01460 1 4 7 11-2.58682 2.68449 1 4 -7 11-1.98366 2.19914 1 -4 -7 -11 0.19185 2.62832 1 -4 7 -11 2.67929 2.31718 1 -4 7 -12 37.5872 4.69213 1 4 -7 12 35.6709 3.77859 1 4 7 12 38.7064 4.48641 1 -4 -7 -12 42.2985 5.33636 1 -4 7 -13 47.6495 5.28560 1 4 7 13 39.4671 4.70696 1 -4 -7 -13 51.9866 6.12263 1 4 -7 13 44.9610 4.33406 1 4 -7 14 16.2501 2.94476 1 4 7 14 16.8563 3.61951 1 -4 7 -14 11.0529 3.23864 1 -4 -7 -14 12.6788 3.42917 1 4 7 15 56.4982 6.20169 1 -4 7 -15 61.5718 6.38250 1 -4 -7 -15 62.9649 7.28269 1 4 -7 15 52.8699 5.10379 1 -4 7 -16 27.2812 4.86779 1 -4 -7 -16 26.6042 5.44088 1 4 7 16 29.7242 4.77236 1 4 -7 16 35.6254 4.42052 1 -4 7 -17 7.67269 3.56504 1 4 7 17 13.7208 3.88502 1 -4 -7 -17 7.34981 4.41191 1 4 -7 17 10.2705 3.12650 1 -4 7 -18 45.3655 6.49762 1 4 7 18 49.3965 6.26438 1 -4 -7 -18 47.5851 7.49397 1 4 -7 18 50.9655 5.54312 1 -4 7 -19 5.42762 4.08213 1 4 -7 19 10.8945 3.61538 1 4 7 19 9.41999 4.18234 1 -4 -7 -19 5.84239 4.47002 1 4 7 20 75.4005 7.92728 1 -4 7 -20 75.2911 8.43742 1 4 -7 20 78.6680 7.11500 1 -4 -7 -20 71.9863 9.20762 1 -4 7 -21 23.0652 5.76539 1 4 7 21 17.2838 5.16669 1 -4 -7 -21 24.4349 6.67135 1 4 -7 21 22.3940 4.57326 1 4 7 22 10.7507 5.50332 1 -4 -7 -22 2.78883 5.16545 1 4 -7 22 2.27961 3.58150 1 -4 7 -22 4.52510 5.25182 1 4 7 23 195.203 13.0505 1 -4 -7 -23 210.038 16.4900 1 4 -7 23 208.656 11.7735 1 -4 7 -23 189.351 14.6320 1 4 7 24 88.2774 9.32261 1 -4 -7 -24 63.7110 10.3960 1 4 -7 24 85.1847 7.93566 1 -4 7 -24 76.0347 10.2211 1 4 7 25 5.75710 4.58312 1 4 -7 25 4.52182 3.41737 1 -4 -7 -25 6.47363 6.02771 1 -4 7 -25 15.2449 6.59157 1 -4 -7 -26 5.94900 7.59267 1 4 7 26 3.69773 4.62162 1 -4 7 -26 4.71363 5.89187 1 4 -7 26 0.80447 3.90990 1 4 7 27-0.73478 5.68647 1 -4 7 -27 5.89164 7.36403 1 -4 -7 -27-7.56153 8.75262 1 4 -7 27-1.57031 4.22608 1 4 8 -30 2.06443 6.78482 1 -4 8 30 4.15927 7.29628 1 4 -8 -30 3.84526 8.38690 1 -4 -8 30 7.85228 6.16378 1 -4 8 29 25.4992 8.54837 1 4 -8 -29 18.6933 9.52643 1 -4 -8 29 18.2619 5.40532 1 4 8 -29 20.4504 7.85977 1 -4 8 28 2.12802 4.42750 1 4 -8 -28-1.47683 5.37897 1 -4 -8 28 5.76789 5.26836 1 4 8 -28 5.06452 6.91149 1 -4 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3.52671 1 4 15 -17 17.7993 4.55317 1 -4 15 17 13.9624 4.84289 1 -4 -15 16 2.48275 2.34032 1 4 15 -16 5.46076 3.23208 1 -4 15 16 6.06404 4.91577 1 -4 -15 15 154.101 8.02693 1 4 15 -15 157.973 9.77176 1 -4 15 15 117.861 10.7677 1 -4 -15 14 17.0096 3.05458 1 4 15 -14 18.5277 3.78382 1 -4 15 14 15.6606 5.69836 1 4 15 -13 11.7668 3.14113 1 -4 -15 13 13.7149 2.81724 1 -4 15 13 14.0565 4.28995 1 -4 15 12 13.6651 4.48330 1 -4 -15 12 12.3308 2.43634 1 4 15 -12 7.69102 2.50828 1 -4 -15 11 39.9342 3.80985 1 4 15 -11 33.4046 4.07100 1 -4 15 11 31.5915 5.79077 1 -4 -15 10-0.08283 1.51228 1 4 15 -10 2.54724 1.99571 1 -4 -15 9 110.874 5.52983 1 4 15 -9 108.765 6.38784 1 4 15 -8 244.083 8.85492 1 -4 -15 8 263.525 7.93230 1 -4 -15 7 20.4070 2.41570 1 4 15 -7 21.7721 2.74927 1 -4 -15 6 163.205 5.94581 1 4 15 -6 170.688 6.53204 1 -4 -15 5 72.4472 3.86415 1 4 15 -5 73.4055 4.27522 1 4 15 -4 142.948 5.56215 1 -4 -15 4 136.250 5.12732 1 4 15 -3 14.3657 1.92116 1 -4 15 3 15.4726 2.50688 1 -4 15 2 137.761 6.17073 1 4 15 -2 127.438 5.01530 1 4 15 -1 0.78292 0.89941 1 -4 15 1 3.47857 1.47592 1 -4 15 0 27.1567 2.91766 1 4 15 0 25.5199 2.30014 1 -4 15 -1 78.6738 4.80182 1 4 15 1 74.9364 3.85153 1 -4 15 -2 3.36158 1.69067 1 4 15 2 4.76707 1.31594 1 4 -15 3 34.2019 3.55580 1 -4 15 -3 26.7908 3.02486 1 4 -15 4 66.7757 4.58653 1 -4 15 -4 74.1423 4.88134 1 -4 15 -5 282.509 9.47900 1 4 -15 5 285.503 9.52769 1 4 -15 6 102.271 5.88481 1 -4 15 -6 113.680 6.29471 1 4 15 6 107.309 7.69204 1 4 -15 7 17.1960 2.86723 1 -4 15 -7 18.9770 3.07608 1 4 15 7 16.4261 3.70606 1 -4 15 -8 3.21781 2.14958 1 4 15 8 3.07446 2.81885 1 4 -15 8 4.70826 1.94769 1 4 -15 9 8.30503 2.30373 1 4 15 9 8.38422 2.93661 1 -4 15 -9 15.4347 2.87299 1 4 -15 10 35.7155 3.96293 1 4 15 10 35.3249 5.39454 1 -4 15 -10 31.4833 4.10389 1 4 -15 11 10.6034 2.60707 1 4 15 11 18.8348 4.60984 1 -4 15 -11 9.16422 2.70306 1 -4 15 -12 0.36445 2.19795 1 4 15 12 4.62718 3.05137 1 4 -15 12 1.49092 2.22079 1 4 15 13 18.8293 4.48865 1 4 -15 13 16.1264 3.40347 1 -4 15 -13 18.9289 4.06347 1 4 15 14 69.9431 7.90637 1 4 -15 14 60.7508 5.41669 1 -4 15 -14 67.0147 6.60636 1 -4 15 -15 318.366 14.4770 1 4 -15 15 317.184 12.4029 1 4 15 15 313.121 15.5262 1 4 -15 16 9.93307 3.11687 1 -4 15 -16 12.2737 4.48104 1 4 15 16 10.2853 4.70480 1 4 -15 17 62.3782 6.12758 1 4 15 17 56.8530 7.92829 1 -4 15 -17 63.0148 7.40605 1 -4 15 -18 8.83501 4.44089 1 4 -15 18 5.78641 2.76568 1 4 15 18 3.19931 4.14660 1 -4 15 -19 23.2511 5.98276 1 4 -15 19 25.6703 4.72892 1 4 15 19 13.0333 5.04124 1 4 15 20 27.5571 6.09600 1 -4 15 -20 32.1850 7.02654 1 4 -15 20 29.3026 5.13006 1 4 15 21 13.9846 5.59606 1 -4 15 -21 12.5310 4.76004 1 4 -15 21 10.2366 3.76259 1 -4 15 -22 6.84010 4.70127 1 4 -15 22 1.04390 3.56410 1 4 15 22 3.12045 4.91425 1 4 15 23 9.71546 5.21141 1 -4 15 -23 14.0359 5.93444 1 4 -15 23 6.21452 4.06355 1 4 -15 24 31.0739 5.62286 1 4 15 24 35.0001 8.19500 1 -4 15 -24 33.4703 8.61466 1 4 -15 25 1.94679 4.30600 1 4 15 25-1.91300 5.04649 1 -4 15 -25-7.58285 6.88744 1 -4 -16 27 13.0379 4.80004 1 -4 16 27-0.23270 6.47507 1 4 16 -27 9.60272 5.37387 1 -4 -16 26-0.47400 4.02003 1 -4 16 26-0.68453 5.29936 1 4 16 -26 9.28267 6.64392 1 -4 -16 25 4.30825 3.63771 1 -4 16 25-0.70521 6.22254 1 4 16 -25-1.75735 5.37470 1 -4 16 24 57.9460 9.76750 1 -4 -16 24 68.4913 7.23470 1 4 16 -24 64.5028 9.12793 1 4 16 -23 16.1106 5.48643 1 -4 -16 23 26.7128 4.77871 1 -4 16 23 16.8220 7.02038 1 4 16 -22 20.7511 6.11006 1 -4 -16 22 18.8681 4.76423 1 -4 16 22 14.7232 7.46376 1 4 16 -21 29.1678 6.16328 1 -4 -16 21 22.2899 4.51694 1 -4 16 21 22.0958 7.19062 1 4 16 -20 39.9604 6.72621 1 -4 -16 20 35.2443 5.30829 1 -4 16 20 27.7655 7.17355 1 -4 -16 19 67.0762 6.19535 1 4 16 -19 77.1868 8.37873 1 -4 16 19 65.2496 9.25059 1 -4 -16 18 39.7293 4.99443 1 4 16 -18 45.8677 6.23594 1 -4 16 18 32.3677 6.94493 1 4 16 -17 74.2696 7.77253 1 -4 -16 17 65.4624 5.93540 1 -4 16 17 58.5221 8.49027 1 4 16 -16 11.3009 3.85116 1 -4 -16 16 10.9206 2.81456 1 -4 16 16 8.28146 4.75344 1 4 16 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1.89382 1 4 16 2 17.5327 2.10348 1 -4 16 -2 16.4074 2.57576 1 -4 16 -3 3.91339 1.52236 1 -4 16 -4 61.0808 4.59199 1 4 -16 4 57.2027 4.50676 1 -4 16 -5 112.772 6.27763 1 4 -16 5 125.177 6.51417 1 4 -16 6 253.947 9.23732 1 -4 16 -6 236.104 9.21021 1 4 16 6 253.768 11.8634 1 4 -16 7 3.18306 1.79443 1 -4 16 -7 4.42453 1.93656 1 4 16 7 3.51425 2.95654 1 -4 16 -8 19.8139 3.25371 1 4 16 8 27.0005 4.64360 1 4 -16 8 24.2605 3.34767 1 -4 16 -9 255.364 10.2812 1 4 -16 9 247.997 9.69386 1 4 16 9 249.209 12.5637 1 4 -16 10 2.06007 2.45731 1 -4 16 -10 1.82351 2.15078 1 4 16 10 3.28161 2.94028 1 4 -16 11 17.4964 3.08437 1 -4 16 -11 19.5276 3.59232 1 4 16 11 22.4442 4.76519 1 4 -16 12 2.08019 2.13474 1 -4 16 -12-2.23700 2.45440 1 -4 16 -13 20.5781 4.28227 1 4 16 13 26.6476 5.55710 1 4 -16 13 25.0959 4.07481 1 -4 16 -14 4.13206 3.17940 1 4 16 14 15.9484 5.22961 1 4 -16 14 5.59880 2.74248 1 -4 16 -15 77.0765 7.54708 1 4 -16 15 82.8509 6.72787 1 4 16 15 85.7953 8.72633 1 -4 16 -16-5.24536 4.18750 1 4 -16 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17 24 15.5065 7.16975 1 4 17 -23 15.7488 5.68337 1 -4 -17 23 9.08363 3.60852 1 -4 17 23 9.46241 7.19788 1 -4 -17 22 10.4517 4.17502 1 4 17 -22 11.6195 4.77364 1 -4 17 22 0.78405 5.92409 1 4 17 -21 23.8956 5.82774 1 -4 -17 21 29.4914 4.71467 1 -4 17 21 14.7589 6.32396 1 -4 17 20 41.2989 8.51960 1 -4 -17 20 44.7969 5.72012 1 4 17 -20 46.7250 6.78920 1 4 17 -19 11.3391 4.42050 1 -4 -17 19 13.6844 4.22647 1 -4 17 19 16.0006 6.61039 1 4 17 -18-1.38728 3.51839 1 -4 -17 18 4.62268 2.87826 1 -4 17 18 4.96094 4.66845 1 -4 17 17 4.49745 4.63582 1 4 17 -17 4.94986 3.89025 1 -4 -17 17 4.08334 2.70718 1 -4 -17 16 17.8361 3.32583 1 4 17 -16 24.2431 4.54806 1 -4 17 16 5.01428 5.05658 1 4 17 -15 12.1470 3.68001 1 -4 -17 15 10.6151 2.71419 1 -4 17 15 11.8521 4.54456 1 -4 17 14 173.370 13.0350 1 4 17 -14 188.581 10.5700 1 -4 -17 14 182.315 8.59773 1 -4 17 13 6.60166 4.23671 1 -4 -17 13 15.5619 3.01611 1 4 17 -13 11.6435 3.42687 1 4 17 -12 24.8638 4.21368 1 -4 -17 12 31.1168 3.69554 1 -4 17 12 28.2676 6.29809 1 4 17 -11 19.1655 3.50967 1 -4 -17 11 17.5291 2.81512 1 -4 -17 10 67.1750 4.68341 1 4 17 -10 62.4307 5.22948 1 -4 -17 9 26.1333 2.95395 1 4 17 -9 26.1176 3.39166 1 -4 -17 8 65.0249 4.33612 1 4 17 -8 61.0643 4.70956 1 -4 -17 7 179.861 6.77122 1 4 17 -7 176.265 7.28664 1 4 17 -6 17.5714 2.48419 1 -4 -17 6 15.2424 2.28105 1 4 17 -5 3.19776 1.47121 1 -4 -17 5 0.84880 1.09299 1 4 17 -4 121.451 5.53515 1 -4 17 3 128.702 6.30925 1 4 17 -3 118.619 5.31654 1 -4 17 2 3.08350 1.77696 1 4 17 -2 3.17650 1.16336 1 4 17 -1 2.57235 1.30211 1 -4 17 1 4.36599 1.86307 1 4 17 0 7.50463 1.53078 1 -4 17 0 7.17330 1.84845 1 4 17 1 6.91711 1.73046 1 -4 17 -1 6.57032 2.03777 1 4 17 2 81.2388 4.34314 1 -4 17 -2 76.4580 4.98890 1 -4 17 -3 259.900 9.27189 1 4 17 3 291.981 8.34592 1 -4 17 -4 23.3239 3.29600 1 4 -17 4 23.4944 3.26306 1 -4 17 -5 10.9793 2.46925 1 4 -17 5 8.51619 2.06886 1 -4 17 -6 169.826 7.98857 1 4 -17 6 171.243 8.06750 1 4 17 6 177.670 10.3823 1 -4 17 -7 10.5297 2.74896 1 4 17 7 8.28426 3.57180 1 4 -17 7 8.14214 2.55754 1 4 -17 8-1.51249 1.82244 1 -4 17 -8-0.27766 1.91778 1 4 17 8 1.19846 2.95277 1 4 17 9-0.49477 3.09929 1 4 -17 9 1.24212 2.00739 1 -4 17 -9 1.71176 1.96925 1 4 -17 10-0.26544 1.87918 1 4 17 10 4.21267 3.20961 1 -4 17 -10 3.84303 2.81519 1 -4 17 -11 3.57467 2.62279 1 4 -17 11-0.23051 2.25106 1 4 17 11 1.77268 3.47679 1 4 17 12 104.132 9.12517 1 -4 17 -12 85.8835 7.01380 1 4 -17 12 90.5954 6.58861 1 4 17 13 39.6676 6.56336 1 -4 17 -13 35.4894 5.33303 1 4 -17 13 38.5267 4.62901 1 4 -17 14 7.75695 2.82049 1 -4 17 -14 4.42058 2.87244 1 4 17 14 4.82432 3.80270 1 4 -17 15 37.5748 5.09537 1 -4 17 -15 39.9166 5.91230 1 4 17 15 27.9351 5.57251 1 4 17 16-0.66354 4.31036 1 4 -17 16 3.30022 2.81613 1 -4 17 -16 0.57767 3.40995 1 -4 17 -17 207.229 12.6630 1 4 -17 17 222.590 11.1611 1 4 17 17 237.485 14.9735 1 -4 17 -18 1.36687 3.37545 1 4 -17 18-0.96873 3.21448 1 4 17 18-9.90457 5.94420 1 -4 17 -19 59.5487 7.96161 1 4 -17 19 56.1690 6.78118 1 4 17 19 61.7875 8.65931 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3.59264 1 -4 20 1 11.6909 2.49650 1 4 20 -1 11.6882 2.19231 1 4 20 0 107.878 5.55027 1 -4 20 0 108.010 6.21452 1 -4 20 -1 79.1136 5.42017 1 4 20 1 77.3294 4.80502 1 -4 20 -2 9.09103 2.53251 1 4 20 2 9.63936 2.24869 1 4 20 3 3.27347 1.81926 1 -4 20 -3 0.01372 1.89891 1 4 20 4 2.22751 1.79086 1 -4 20 -4-2.24633 1.95812 1 4 -20 5 9.60597 2.84458 1 -4 20 -5 7.81983 2.16349 1 -4 20 -6-0.29010 2.19254 1 4 -20 6 4.05213 1.90412 1 -4 20 -7-0.57043 2.13188 1 4 20 7-1.99020 3.48846 1 4 -20 7 3.60611 2.11427 1 -4 20 -8 64.2469 5.64624 1 4 -20 8 70.9573 5.94853 1 4 20 8 54.0766 7.05663 1 -4 20 -9 5.52626 2.93645 1 4 -20 9 4.93763 2.64126 1 4 20 9 15.3255 4.56718 1 4 20 10 45.7259 7.17733 1 4 -20 10 61.6760 5.77271 1 -4 20 -10 55.2870 5.64985 1 4 20 11 29.4708 5.67441 1 4 -20 11 34.3369 4.33122 1 -4 20 -11 36.5334 4.71578 1 -4 20 -12 6.63704 3.15843 1 4 20 12-2.70286 3.65067 1 4 -20 12 1.92791 2.84974 1 4 -20 13 45.2736 5.17955 1 4 20 13 51.5490 7.30946 1 -4 20 -13 45.8631 5.99798 1 4 -20 14 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22 19.9733 5.43602 1 -4 21 22 11.6644 5.79205 1 4 21 -21 27.3451 6.83020 1 -4 21 21 35.1921 8.24581 1 -4 -21 21 22.5662 4.71691 1 4 21 -20-1.00174 3.96635 1 -4 21 20-1.93327 5.98436 1 -4 -21 20 6.56624 3.56173 1 4 21 -19 6.50987 4.20769 1 -4 21 19 1.16648 6.10394 1 -4 -21 19 3.42987 3.40422 1 4 21 -18 21.1955 5.34695 1 -4 21 18 19.9790 6.34161 1 -4 -21 18 26.3164 4.33286 1 4 21 -17 1.25309 4.10309 1 -4 21 17 7.60313 5.67976 1 -4 -21 17 3.44301 2.59385 1 -4 21 16-0.15984 4.59475 1 4 21 -16 2.80749 3.36782 1 -4 -21 16 5.61178 2.87827 1 -4 21 15-2.54659 5.50373 1 4 21 -15 2.82441 3.16001 1 -4 -21 15 2.85317 2.58382 1 -4 21 14 68.5209 9.27293 1 4 21 -14 71.4037 7.01010 1 -4 -21 14 85.5825 6.36238 1 -4 -21 13 39.0069 4.55148 1 4 21 -13 50.7610 5.76405 1 -4 21 13 17.3822 5.57113 1 -4 -21 12 23.7085 3.57919 1 4 21 -12 19.9969 3.92809 1 -4 -21 11 68.0013 5.25489 1 4 21 -11 63.3044 5.94147 1 -4 -21 10 75.2918 5.36803 1 4 21 -10 67.1029 5.76304 1 4 21 -9 10.9632 2.78428 1 -4 -21 9 13.0530 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42.0942 7.91868 1 -5 -4 23 48.8852 6.73992 1 5 -4 -23 45.0670 8.24460 1 -5 4 22 43.2249 6.85197 1 -5 -4 22 48.6532 6.63477 1 5 -4 -22 43.8296 7.82783 1 5 4 -22 52.2312 7.80057 1 5 4 -21 56.7445 7.86003 1 -5 -4 21 44.4571 6.05066 1 5 -4 -21 48.2392 8.21257 1 -5 4 21 56.4520 7.19824 1 -5 -4 20 3.27252 3.09867 1 5 4 -20-2.31843 3.42996 1 -5 4 20 3.53619 3.95219 1 5 -4 -20 2.94627 4.30085 1 -5 -4 19 52.9676 5.89130 1 5 -4 -19 48.6935 7.33268 1 5 4 -19 49.0367 6.47341 1 -5 4 19 57.2585 6.83670 1 5 4 -18-0.42178 3.20621 1 -5 -4 18 2.63370 2.90451 1 5 -4 -18-1.61934 3.39750 1 -5 4 18-1.00160 2.65772 1 -5 -4 17 6.29632 2.86972 1 5 -4 -17 5.75877 3.56051 1 5 4 -17 4.23782 3.16569 1 -5 4 17 3.96649 2.83685 1 -5 -4 16-0.85712 2.59085 1 5 -4 -16-5.74922 3.97192 1 5 4 -16-0.59701 2.61544 1 -5 4 16 3.89403 3.42402 1 -5 -4 15 123.181 7.89131 1 5 4 -15 131.379 8.99148 1 -5 4 15 135.960 9.29818 1 5 -4 -15 110.221 9.16229 1 -5 -4 14 45.3086 4.85118 1 5 -4 -14 47.7092 5.89705 1 5 4 -14 46.7617 5.57215 1 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5.55665 1 -5 5 26 7.16184 5.02708 1 -5 -5 26 8.68653 5.32479 1 5 -5 -26 12.3245 6.24967 1 5 5 -26 15.3626 6.32895 1 -5 -5 25 142.404 11.1068 1 5 -5 -25 125.688 13.1208 1 5 5 -25 144.241 12.9414 1 -5 5 25 128.286 11.7601 1 -5 5 24 7.75303 4.75601 1 -5 -5 24 5.32993 3.92531 1 5 -5 -24 9.54531 5.56731 1 5 5 -24 10.8567 5.26688 1 -5 5 23 48.3242 7.33438 1 -5 -5 23 51.0560 7.09654 1 5 5 -23 50.6206 7.99716 1 5 -5 -23 42.3323 8.04722 1 5 -5 -22 0.46707 4.53896 1 -5 -5 22 0.30097 3.11581 1 5 5 -22 6.71393 4.25125 1 -5 5 22 3.16278 4.03860 1 5 -5 -21 18.0462 6.12727 1 5 5 -21 17.9843 4.63668 1 -5 -5 21 19.5240 4.88380 1 -5 5 21 16.4819 4.37410 1 -5 -5 20 4.08406 2.76798 1 5 -5 -20 13.4649 5.18320 1 5 5 -20 9.67295 4.27635 1 -5 5 20 8.85018 4.30829 1 5 -5 -19 71.5288 9.11723 1 -5 -5 19 81.7472 7.16714 1 5 5 -19 76.6880 8.40236 1 -5 5 19 78.6796 8.33389 1 -5 -5 18 99.7113 7.72304 1 5 5 -18 92.2684 8.65324 1 -5 5 18 85.9751 8.02398 1 5 -5 -18 87.7690 9.15773 1 -5 -5 17 3.23547 2.14808 1 5 5 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14.7409 1 5 6 -7 426.036 10.2107 1 -5 -6 7 428.758 8.70144 1 -5 -6 6 110.314 3.97275 1 5 6 -6 109.895 4.81103 1 -5 -6 5 7.35188 1.03230 1 5 6 -5 7.43114 1.49603 1 5 6 -4 327.158 6.45211 1 -5 -6 4 330.595 4.92841 1 5 6 -3 1.17158 0.65669 1 -5 -6 3 1.42262 0.40000 1 -5 6 2 130.811 4.38118 1 -5 6 1 5.42855 1.09804 1 -5 6 0 6.68237 1.14341 1 -5 6 -1 64.9114 3.15969 1 5 -6 2 77.0822 3.58300 1 -5 6 -2 72.3553 3.48940 1 5 6 2 62.3130 2.40662 1 5 -6 3 10.1075 1.67959 1 -5 6 -3 9.14543 1.50032 1 5 6 3 10.1947 1.44574 1 5 6 4 4.25093 1.23586 1 -5 6 -4 2.44228 1.22205 1 5 -6 4 1.82368 1.16237 1 5 6 5 145.207 5.33292 1 -5 -6 -5 140.481 5.99145 1 -5 6 -5 134.724 5.48068 1 5 -6 5 134.854 5.07179 1 5 6 6 15.2895 2.40336 1 -5 -6 -6 11.3336 2.29083 1 -5 6 -6 9.66519 1.67167 1 5 -6 6 12.4841 2.08951 1 5 6 7 1407.63 18.6934 1 -5 6 -7 1349.22 19.7071 1 5 -6 7 1352.49 17.3636 1 -5 -6 -7 1377.69 21.2616 1 5 6 8 209.801 7.82747 1 5 -6 8 203.339 7.09977 1 -5 -6 -8 214.055 9.04826 1 -5 6 -8 205.930 8.17980 1 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6.17962 1.93473 1 -5 7 8 7.38028 3.00243 1 -5 -7 8 6.07436 1.60211 1 -5 -7 7 152.754 5.10731 1 5 7 -7 157.494 6.33165 1 5 7 -6 6.14264 1.40902 1 -5 -7 6 8.96047 1.36884 1 -5 -7 5 1.94200 0.66694 1 5 7 -5 1.92708 0.96150 1 5 7 -4 20.3315 1.81974 1 -5 -7 4 20.7635 1.31891 1 5 7 -3 175.005 4.25148 1 -5 -7 3 183.961 3.20480 1 -5 7 2 2.82861 0.87311 1 5 7 -2 4.09354 0.67594 1 -5 7 1 0.82613 0.87704 1 -5 7 0 19.2957 1.85102 1 -5 7 -1 5.44229 1.15236 1 5 7 1 6.64335 0.61473 1 5 7 1 3.48862 0.76433 1 -5 7 -2 39.1897 2.81307 1 5 7 2 37.4845 2.23041 1 5 -7 2 40.4741 2.82052 1 -5 7 -3 96.3691 4.33258 1 5 7 3 94.3485 3.71687 1 5 -7 3 94.8403 4.26998 1 -5 7 -4 9.64008 1.74674 1 5 -7 4 10.4916 1.58262 1 5 7 4 9.86870 1.65491 1 5 -7 5 59.9308 3.55765 1 -5 7 -5 64.8516 3.96718 1 5 7 5 52.0408 3.34614 1 -5 7 -6 76.0284 4.44834 1 5 -7 6 92.4617 4.69163 1 5 7 6 93.8798 4.96755 1 5 7 7 2.01001 1.44269 1 -5 -7 -7 5.56755 2.23297 1 -5 7 -7 2.78126 1.48276 1 5 -7 7 2.86250 1.46978 1 5 -7 8 39.2769 3.31714 1 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13.3288 4.04365 1 -5 -9 -21 5.46358 5.42747 1 -5 9 -22 7.85480 4.53740 1 5 -9 22 13.0154 3.33417 1 5 9 22 11.2747 4.86607 1 -5 -9 -22 6.68583 6.08149 1 5 -9 23 15.2605 4.87060 1 5 9 23 20.6649 6.03909 1 -5 -9 -23 12.0063 7.14748 1 -5 9 -23 12.8861 6.67278 1 5 -9 24 109.023 9.52608 1 5 9 24 109.083 11.3685 1 -5 -9 -24 87.3940 11.4675 1 -5 9 -24 97.4715 11.7293 1 5 -9 25 1.84464 3.46441 1 5 9 25 2.99755 5.22018 1 -5 -9 -25 8.65628 7.59989 1 -5 9 -25 1.78602 4.78523 1 -5 10 29 10.0313 7.13970 1 -5 -10 29 8.92256 4.85378 1 5 10 -29 16.6712 8.13202 1 -5 10 28 20.8360 7.68798 1 -5 -10 28 37.0930 7.25949 1 5 10 -28 20.7237 9.17633 1 -5 -10 27 37.6186 6.72054 1 5 10 -27 28.4450 7.93370 1 -5 10 27 34.2862 7.60072 1 -5 -10 26 18.1040 5.08153 1 5 10 -26 29.4782 7.65793 1 -5 10 26 26.1289 7.91763 1 -5 10 25 3.98476 5.31113 1 -5 -10 25 3.92860 3.70042 1 5 10 -25 15.7250 6.88385 1 -5 -10 24 2.75120 3.42130 1 -5 10 24 4.05630 4.69147 1 5 10 -24 10.2656 5.81806 1 -5 10 23 16.6540 6.34488 1 -5 -10 23 6.90544 3.89302 1 5 10 -23 5.35584 4.39656 1 5 10 -22 12.7463 4.74343 1 -5 -10 22 5.28913 3.30600 1 -5 10 22 15.7669 6.67223 1 -5 -10 21 49.8257 6.26640 1 -5 10 21 43.6228 7.37466 1 5 10 -21 43.4428 7.08032 1 -5 10 20 12.2088 5.94841 1 -5 -10 20 11.7032 3.74422 1 5 10 -20 12.6384 4.88793 1 -5 -10 19 47.8606 5.70783 1 -5 10 19 36.2563 6.16098 1 5 10 -19 51.5697 6.76566 1 -5 -10 18 240.755 11.2508 1 -5 10 18 214.357 13.4676 1 5 10 -18 227.207 12.8550 1 -5 10 17-2.67940 3.65481 1 -5 -10 17 3.78013 2.27342 1 5 10 -17 1.70077 3.14593 1 5 10 -16 28.4967 4.83562 1 -5 -10 16 41.0752 4.76152 1 -5 10 16 36.5247 5.99130 1 -5 10 15 117.367 9.56440 1 -5 -10 15 124.535 7.28498 1 5 10 -15 111.572 8.13002 1 5 10 -14 18.1576 3.58727 1 -5 10 14 22.1321 4.78641 1 -5 -10 14 21.0992 3.20076 1 5 10 -13 59.7698 5.77146 1 -5 10 13 50.4058 6.54833 1 -5 -10 13 69.4587 5.11376 1 5 10 -12 78.4691 6.06172 1 -5 10 12 67.9603 7.39965 1 -5 -10 12 94.0433 5.57069 1 5 10 -11 30.2394 3.84451 1 -5 10 11 34.0178 5.64388 1 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7.21603 1 6 4 11 109.749 6.39038 1 -6 -4 -11 117.199 7.75303 1 6 -4 12 2.42031 1.78285 1 -6 4 -12 3.24763 2.06806 1 -6 -4 -12 6.34013 2.70850 1 6 4 12 3.11593 2.05289 1 6 -4 13 19.1257 3.10817 1 -6 4 -13 16.2067 3.74882 1 6 4 13 18.9930 3.37415 1 -6 -4 -13 18.4636 4.07525 1 -6 4 -14 35.6265 5.11078 1 6 -4 14 20.1631 3.48313 1 6 4 14 25.2692 3.83766 1 -6 -4 -14 31.9452 5.25615 1 6 -4 15 1.64485 2.68499 1 -6 4 -15 7.96418 3.67383 1 -6 -4 -15 0.96481 2.93780 1 6 4 15 0.26915 2.34583 1 -6 4 -16-1.38395 2.93790 1 6 4 16 6.50281 4.06031 1 -6 -4 -16 2.35616 3.22007 1 6 -4 16 3.34002 2.48678 1 6 4 17 90.1499 7.62230 1 -6 -4 -17 90.7429 9.35960 1 6 -4 17 87.7495 6.79459 1 -6 4 -17 83.5244 8.23078 1 6 4 18 168.331 10.5704 1 -6 -4 -18 160.727 11.9931 1 6 -4 18 165.808 9.55789 1 -6 4 -18 163.248 11.7131 1 6 4 19 222.850 12.2915 1 -6 -4 -19 221.979 14.8123 1 6 -4 19 226.117 11.1312 1 -6 4 -19 215.164 13.6826 1 6 4 20 1.94079 3.59810 1 -6 -4 -20-4.16277 5.57486 1 -6 4 -20-5.08686 4.84108 1 6 -4 20 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6.28408 1 -6 5 17 44.0366 6.35169 1 -6 -5 16 22.1349 3.91511 1 6 5 -16 20.2250 4.33214 1 -6 5 16 16.6359 4.24483 1 -6 -5 15 23.5781 3.83326 1 6 5 -15 26.0112 4.59925 1 -6 5 15 17.0029 4.19474 1 -6 -5 14 124.997 7.28988 1 -6 5 14 121.854 8.64733 1 6 5 -14 122.958 8.40965 1 -6 -5 13 52.6062 4.67756 1 -6 5 13 62.5590 6.45284 1 6 5 -13 47.0900 5.28231 1 -6 -5 12 8.48189 2.27126 1 -6 5 12 8.55316 3.39352 1 6 5 -12 7.50607 2.71268 1 -6 -5 11 33.9295 3.61084 1 -6 5 11 33.5317 4.57722 1 6 5 -11 28.7144 4.03762 1 -6 -5 10 124.026 6.08054 1 -6 5 10 119.697 7.92973 1 6 5 -10 121.596 6.89076 1 -6 -5 9 7.53880 1.91410 1 -6 5 9 16.3209 3.80791 1 6 5 -9 7.73896 2.24305 1 -6 -5 8 26.8716 2.57819 1 6 5 -8 24.9431 3.10254 1 -6 5 8 21.3696 3.76784 1 -6 -5 7 177.558 5.65213 1 -6 5 7 163.129 8.49096 1 6 5 -7 175.157 6.79827 1 6 5 -6 39.7065 3.09113 1 -6 -5 6 41.2373 2.52913 1 6 5 -5 117.749 4.45719 1 -6 -5 5 119.004 3.55273 1 6 5 -4 6.47887 1.15003 1 -6 -5 4 6.71460 0.78145 1 -6 5 2 334.469 6.89125 1 -6 5 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7.03586 1 6 5 21 45.7669 6.80205 1 6 -5 21 50.5586 5.94750 1 -6 5 -21 42.0467 7.03009 1 6 -5 22 19.2544 4.30966 1 6 5 22 19.3413 5.69320 1 -6 -5 -22 12.2538 5.94966 1 -6 5 -22 22.0593 7.01974 1 6 -5 23 14.6741 4.36709 1 -6 -5 -23 21.0272 7.29417 1 6 5 23 11.8358 5.16896 1 -6 5 -23 7.62171 5.79911 1 6 -5 24 0.18214 3.47535 1 6 5 24-0.74026 3.91335 1 -6 -5 -24 1.15443 5.72396 1 -6 5 -24-1.67082 6.15380 1 6 -5 25 1.85876 3.66840 1 6 5 25 4.06334 4.26405 1 -6 -5 -25-7.30135 8.40961 1 -6 5 -25 4.06151 6.48621 1 -6 6 30 4.23212 5.97061 1 -6 -6 30 4.41112 4.63855 1 6 6 -30 12.1346 8.54053 1 6 -6 -30 1.80565 7.96381 1 -6 6 29 8.84725 6.40187 1 6 -6 -29 8.62322 7.29403 1 -6 -6 29 4.04913 4.91338 1 6 6 -29 0.51169 6.65292 1 -6 6 28-0.55404 5.32375 1 6 -6 -28-7.35382 7.11182 1 6 6 -28 0.77928 5.79850 1 -6 -6 28-2.34394 4.65299 1 -6 6 27 41.8077 7.77394 1 6 -6 -27 42.5162 9.00425 1 6 6 -27 41.3833 9.06333 1 -6 -6 27 46.0122 7.39479 1 -6 6 26 10.2110 6.30940 1 -6 -6 26 9.44816 4.81623 1 6 6 -26 15.9348 7.22886 1 6 -6 -26 12.7314 6.70985 1 -6 6 25 8.62174 5.09123 1 6 -6 -25 22.2668 7.16625 1 -6 -6 25 25.1214 6.37728 1 6 6 -25 26.3972 6.80847 1 6 -6 -24-2.62811 5.21332 1 -6 -6 24-0.82349 3.73767 1 6 6 -24-1.15820 4.34703 1 -6 6 24 0.64944 4.46786 1 6 -6 -23 57.6150 10.0836 1 -6 -6 23 48.4006 6.84255 1 6 6 -23 46.5761 7.81405 1 -6 6 23 40.4916 7.13681 1 6 -6 -22 25.4924 7.13915 1 -6 -6 22 23.1830 4.66928 1 6 6 -22 11.6270 5.11720 1 -6 6 22 19.3913 5.78778 1 -6 -6 21 22.3970 4.89922 1 6 6 -21 21.7824 5.55151 1 6 -6 -21 24.9722 6.54016 1 -6 6 21 28.1572 5.64300 1 -6 -6 20 4.63791 3.42666 1 6 -6 -20 8.45285 5.35017 1 6 6 -20 2.06676 3.91000 1 -6 6 20 6.00853 3.88779 1 -6 -6 19 56.7427 6.18174 1 6 -6 -19 54.4191 8.11554 1 6 6 -19 56.1205 7.31848 1 -6 6 19 52.0695 7.34814 1 6 6 -18 39.2061 6.32595 1 -6 6 18 43.3143 6.52991 1 -6 -6 18 35.5352 4.96315 1 -6 -6 17-0.82314 2.54535 1 6 6 -17 1.29342 2.98101 1 -6 6 17-1.39428 3.02567 1 -6 -6 16-0.85463 2.64029 1 -6 6 16-0.64662 2.91881 1 6 6 -16-0.16094 2.64676 1 -6 -6 15 6.51098 2.58457 1 -6 6 15 4.87914 3.38088 1 6 6 -15 5.05946 2.97842 1 -6 -6 14 2.85935 1.80505 1 -6 6 14 1.81891 3.18871 1 6 6 -14-0.37169 2.45348 1 -6 -6 13 8.98827 2.48268 1 -6 6 13 7.25127 3.02340 1 6 6 -13 8.61629 2.96772 1 -6 6 12 18.3564 3.88705 1 6 6 -12 22.7811 3.57525 1 -6 -6 12 20.5763 3.09846 1 -6 6 11 54.9432 5.82934 1 -6 -6 11 71.6793 4.88735 1 6 6 -11 69.1213 5.60005 1 -6 -6 10 136.738 6.18727 1 -6 6 10 128.603 8.29510 1 6 6 -10 130.370 7.09039 1 -6 -6 9 25.8535 2.74157 1 -6 6 9 22.6360 3.65809 1 6 6 -9 26.5772 3.48224 1 -6 6 8 8.02882 3.40892 1 6 6 -8 4.15427 1.80706 1 -6 -6 8 8.11819 1.95806 1 -6 6 7-1.28919 2.45095 1 -6 -6 7 1.81272 1.12476 1 6 6 -7 0.89764 1.28510 1 -6 -6 6 9.76369 1.35401 1 6 6 -6 10.1766 1.86511 1 6 6 -5 7.68362 1.53379 1 -6 -6 5 8.73526 0.98558 1 -6 -6 4 32.5438 1.42576 1 6 6 -4 33.7944 2.09806 1 -6 6 2 21.6853 1.98862 1 -6 6 1 65.3628 3.24523 1 -6 6 0 97.0573 3.92287 1 -6 6 -1 17.3057 1.92578 1 -6 6 -2 28.4319 2.47636 1 6 -6 2 24.6005 2.35269 1 -6 6 -3 80.9537 4.04056 1 6 -6 3 83.4762 4.16930 1 6 6 3 74.6209 2.62161 1 -6 6 -4 2.63371 1.28787 1 6 6 4 1.75258 0.85705 1 6 -6 4-0.04197 1.39406 1 6 -6 5 349.246 8.43568 1 6 6 5 374.511 7.72874 1 -6 -6 -5 357.451 9.19525 1 -6 6 -5 346.622 9.08787 1 6 6 6 44.8180 3.20577 1 -6 -6 -6 54.9236 4.17567 1 6 -6 6 40.2793 3.11223 1 -6 6 -6 41.1431 3.64759 1 -6 -6 -7-0.47339 1.77389 1 6 6 7 2.98690 1.79335 1 -6 6 -7 0.04535 1.32787 1 6 -6 7 2.25921 1.68415 1 6 6 8 13.6985 2.23234 1 -6 6 -8 10.7862 2.42903 1 -6 -6 -8 9.87792 2.51977 1 6 -6 8 10.9666 2.03221 1 6 6 9 11.7100 2.39721 1 -6 -6 -9 13.1600 2.80144 1 6 -6 9 13.1098 2.40378 1 -6 6 -9 12.2030 2.68386 1 6 6 10 6.42375 2.07332 1 -6 -6 -10 6.08055 2.28370 1 -6 6 -10 6.92805 2.32354 1 6 -6 10 7.49563 2.00013 1 -6 -6 -11 24.3715 4.31300 1 6 6 11 28.9029 3.68445 1 6 -6 11 25.6724 3.19274 1 -6 6 -11 20.8425 3.66363 1 -6 6 -12 5.73594 2.74529 1 6 -6 12 6.43494 2.21254 1 6 6 12 7.84609 2.60154 1 -6 -6 -12 9.19037 3.13087 1 6 -6 13 30.1958 3.64747 1 -6 6 -13 29.5525 4.60179 1 6 6 13 34.4891 4.54266 1 -6 -6 -13 33.6611 5.08236 1 -6 6 -14 81.7237 7.34669 1 6 -6 14 63.6325 5.15159 1 6 6 14 70.7624 6.45610 1 -6 -6 -14 66.0642 7.11021 1 -6 6 -15 45.6124 6.06081 1 6 -6 15 55.0608 5.30338 1 6 6 15 59.5867 5.86004 1 -6 -6 -15 48.4965 6.69179 1 -6 6 -16 2.78320 3.30544 1 6 -6 16 7.14436 2.69422 1 6 6 16 1.53775 3.12156 1 -6 -6 -16 7.74143 3.98985 1 -6 6 -17-0.05329 3.36993 1 6 -6 17 4.53776 2.90631 1 6 6 17 0.21498 2.87367 1 -6 -6 -17 1.16299 4.04459 1 -6 6 -18 3.71870 3.83109 1 6 6 18 4.11313 3.74628 1 6 -6 18 0.62349 2.63231 1 -6 -6 -18 3.43260 4.16003 1 6 6 19 91.6240 8.51154 1 -6 -6 -19 90.1123 10.6037 1 -6 6 -19 89.6474 9.42595 1 6 -6 19 82.5045 7.31673 1 6 -6 20 41.4299 5.67553 1 -6 -6 -20 38.9427 7.78290 1 6 6 20 40.0177 6.73430 1 -6 6 -20 34.1552 6.60570 1 6 -6 21-0.33275 2.82909 1 6 6 21-2.60361 4.26665 1 -6 -6 -21-4.38022 5.68798 1 -6 6 -21 5.28535 5.08358 1 6 6 22 65.8999 8.18317 1 -6 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2.49147 1 -15 10 5 0.36713 1.88235 1 -15 10 5 5.04175 4.60726 1 -15 10 4 2.09854 1.80505 1 -15 10 4 1.06973 4.46826 1 -15 10 3 6.98296 2.47840 1 -15 10 2 9.21612 2.61513 1 -15 10 1 6.84954 2.48755 1 -15 11 10-0.70055 5.03801 1 -15 11 10-3.48108 2.47648 1 -15 11 9 6.02788 2.27177 1 -15 11 9 5.35408 5.06751 1 -15 11 8 7.84008 2.40769 1 -15 11 8 0.91365 5.15718 1 -15 11 7 3.10250 5.42370 1 -15 11 7 2.59253 2.37435 1 -15 11 6 13.0763 5.84928 1 -15 11 6 18.2267 2.95980 1 -15 11 5 6.84185 4.57958 1 -15 11 5 1.60907 2.27370 1 -15 11 4-4.80375 2.49338 1 -15 11 3 1.74392 2.22431 1 -15 11 2 4.01808 2.17424 1 -15 12 8 0.61286 2.09744 1 -15 12 8 0.82492 5.24804 1 -15 12 7 17.4931 6.66499 1 -15 12 7 5.58638 2.35993 1 -15 12 6 14.8959 5.87964 1 -15 12 6 20.7850 3.32891 1 -15 12 5 7.61810 5.77270 1 -15 12 5 1.78837 2.14396 1 0 0 0 0.00 0.00 0 TITL ms_y_FPPP in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 14.015166 32.059987 27.448399 90.0000 101.8778 90.0000 ZERR 8.00 0.000326 0.000694 0.000464 0.0000 0.0018 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O Fe UNIT 496.00 496.00 80.00 64.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 61878 _shelx_fab_file ; 3 0 0 28.78 0.00 4 0 0 14.21 0.00 5 0 0 -3.98 0.00 6 0 0 -3.11 0.00 7 0 0 -4.15 0.00 8 0 0 1.45 0.00 9 0 0 2.47 0.00 10 0 0 1.67 0.00 11 0 0 -2.20 0.00 12 0 0 1.08 0.00 2 1 0 28.32 0.00 3 1 0 15.74 0.00 4 1 0 -8.08 0.00 5 1 0 -2.71 0.00 6 1 0 -1.52 0.00 7 1 0 1.51 0.00 8 1 0 1.44 0.00 9 1 0 0.40 0.00 10 1 0 -0.88 0.00 11 1 0 -0.42 0.00 12 1 0 -0.56 0.00 13 1 0 0.53 0.00 2 2 0 -5.36 0.00 3 2 0 7.28 0.00 5 2 0 -1.86 0.00 6 2 0 -1.16 0.00 7 2 0 -1.75 0.00 8 2 0 0.61 0.00 9 2 0 1.86 0.00 10 2 0 0.62 0.00 11 2 0 -2.85 0.00 12 2 0 2.85 0.00 13 2 0 -1.86 0.00 14 2 0 -1.56 0.00 2 3 0 49.51 0.00 3 3 0 19.09 0.00 4 3 0 -9.60 0.00 5 3 0 -4.95 0.00 6 3 0 -1.99 0.00 7 3 0 2.40 0.00 8 3 0 2.71 0.00 9 3 0 0.74 0.00 10 3 0 -3.96 0.00 11 3 0 1.95 0.00 12 3 0 -1.01 0.00 13 3 0 -0.86 0.00 14 3 0 2.18 0.00 15 3 0 -0.41 0.00 1 4 0 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1.55 0.00 7 7 24 -0.54 0.00 -12 8 24 0.48 0.00 7 8 24 0.37 0.00 -11 13 24 -0.53 0.00 -10 16 24 0.58 0.00 -9 18 24 0.02 0.00 4 18 24 -0.25 0.00 -8 20 24 -0.79 0.00 -7 21 24 -0.82 0.00 2 21 24 -0.88 0.00 -6 22 24 1.14 0.00 1 22 24 -1.86 0.00 -5 23 24 -0.18 0.00 -1 23 24 -0.19 0.00 0 23 24 -0.75 0.00 -12 1 25 0.29 0.00 -12 2 25 -0.26 0.00 -12 3 25 -0.27 0.00 -12 4 25 -0.32 0.00 6 9 25 0.28 0.00 -11 10 25 0.48 0.00 5 13 25 -0.82 0.00 -10 14 25 0.59 0.00 -9 16 25 -0.96 0.00 4 16 25 -0.27 0.00 -8 18 25 0.09 0.00 3 18 25 0.74 0.00 2 19 25 -1.45 0.00 0 21 25 -1.01 0.00 -4 22 25 0.27 0.00 -3 22 25 0.11 0.00 -2 22 25 -0.07 0.00 6 0 26 1.44 0.00 6 1 26 0.49 0.00 6 2 26 0.61 0.00 6 3 26 0.67 0.00 -11 6 26 -1.02 0.00 -11 7 26 -1.08 0.00 5 9 26 -0.40 0.00 5 10 26 0.18 0.00 -10 11 26 -0.31 0.00 4 13 26 0.80 0.00 -9 14 26 -0.30 0.00 -8 16 26 0.10 0.00 2 17 26 0.36 0.00 -7 18 26 0.39 0.00 -6 19 26 0.30 0.00 -5 20 26 -0.28 0.00 -4 20 26 1.16 0.00 -1 20 26 -0.36 0.00 5 1 27 1.46 0.00 5 2 27 0.07 0.00 5 3 27 -0.14 0.00 5 4 27 0.50 0.00 -10 8 27 0.06 0.00 4 9 27 0.39 0.00 4 10 27 -0.38 0.00 -9 12 27 1.36 0.00 3 13 27 -0.48 0.00 -8 14 27 -0.01 0.00 2 15 27 0.90 0.00 -7 16 27 0.58 0.00 1 16 27 -0.02 0.00 -6 17 27 -0.01 0.00 0 17 27 -1.10 0.00 -5 18 27 0.88 0.00 -1 18 27 0.53 0.00 -10 0 28 0.30 0.00 4 0 28 1.66 0.00 -10 1 28 -0.08 0.00 4 1 28 -0.74 0.00 -10 2 28 0.05 0.00 4 2 28 0.46 0.00 4 3 28 -0.25 0.00 4 4 28 -0.39 0.00 -9 8 28 0.72 0.00 3 9 28 -0.12 0.00 -8 11 28 -0.57 0.00 2 12 28 0.11 0.00 -7 13 28 -0.48 0.00 1 14 28 -0.14 0.00 -6 15 28 1.20 0.00 0 15 28 0.03 0.00 -5 16 28 -0.17 0.00 -4 16 28 0.81 0.00 -2 16 28 -0.39 0.00 -1 16 28 0.11 0.00 -9 1 29 -0.31 0.00 3 1 29 0.47 0.00 -9 2 29 0.07 0.00 -9 3 29 0.19 0.00 -8 7 29 0.19 0.00 2 7 29 -0.30 0.00 -8 8 29 -0.35 0.00 2 8 29 0.00 0.00 -7 10 29 -0.72 0.00 1 10 29 0.35 0.00 -6 12 29 -0.17 0.00 0 12 29 -0.43 0.00 -5 13 29 0.06 0.00 -1 13 29 -0.41 0.00 -4 14 29 -0.15 0.00 -3 14 29 0.31 0.00 -2 14 29 -0.07 0.00 1 3 30 0.07 0.00 1 4 30 -0.24 0.00 -7 5 30 0.82 0.00 1 5 30 -0.32 0.00 -7 6 30 0.05 0.00 0 7 30 0.81 0.00 -6 8 30 -0.69 0.00 0 8 30 -0.36 0.00 -5 9 30 0.22 0.00 -1 9 30 -0.85 0.00 -5 10 30 -0.73 0.00 -4 10 30 -0.25 0.00 -3 10 30 0.72 0.00 -2 10 30 0.20 0.00 -3 11 30 0.55 0.00 -5 1 31 -0.67 0.00 -1 1 31 -0.14 0.00 -5 2 31 -0.92 0.00 -1 2 31 -1.84 0.00 -5 3 31 -1.87 0.00 -2 3 31 0.44 0.00 -1 3 31 -0.62 0.00 -5 4 31 -0.60 0.00 -4 4 31 0.11 0.00 -3 4 31 1.55 0.00 -2 4 31 0.17 0.00 -4 5 31 1.59 0.00 -3 5 31 -0.11 0.00 -2 5 31 -1.35 0.00 -4 6 31 0.85 0.00 -3 6 31 0.07 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 300517) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 0.000 380 100 ' ' 2 0.500 0.000 0.500 380 100 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.485 2 0 0 2.970 1 1 0 1.615 0 2 0 1.270 1 2 0 1.954 4 2 0 6.084 1 3 0 2.416 0 4 0 2.541 4 4 0 6.473 0 6 0 3.813 -3 1 1 4.412 -2 1 1 2.979 -1 1 1 1.649 0 1 1 0.989 1 1 1 1.910 -4 2 1 5.977 -3 2 1 4.547 -2 2 1 3.176 -1 2 1 1.982 0 2 1 1.479 1 2 1 2.204 -4 3 1 6.145 -3 3 1 4.765 -2 3 1 3.480 -1 3 1 2.439 0 3 1 2.051 1 3 1 2.622 -3 4 1 5.054 -1 4 1 2.963 0 4 1 2.652 3 4 1 5.323 -5 0 2 7.283 -4 0 2 5.829 -1 0 2 1.891 0 0 2 1.516 1 0 2 2.331 2 0 2 3.603 -3 1 2 4.449 -2 1 2 3.110 -1 1 2 1.995 0 1 2 1.644 1 1 2 2.416 -5 2 2 7.395 -4 2 2 5.966 -3 2 2 4.584 -2 2 2 3.299 -1 2 2 2.279 0 2 2 1.978 1 2 2 2.655 -5 3 2 7.531 -4 3 2 6.134 -3 3 2 4.800 -1 3 2 2.685 0 3 2 2.436 -5 4 2 7.719 -4 4 2 6.362 -2 4 2 3.967 -5 5 2 7.953 2 14 2 9.638 -1 1 3 2.528 0 1 3 2.362 -1 2 3 2.758 0 2 3 2.606 -6 3 3 8.970 0 3 3 2.968 -6 4 3 9.129 -6 5 3 9.329 -1 5 3 4.012 -6 6 3 9.568 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL ms_y_FPPP P 21/c R = 0.09 CELL 14.0152 32.0600 27.4484 90.00 101.88 90.00 SPGR P21/c # Solvent Accessible Volume = 771 # Electrons Found in S.A.V. = 199 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.500 0.500 0.000 ! 3.22 eA-3 C102 0.345 0.080 0.345 ! 2.87 eA-3 C103 0.672 0.548 0.118 ! 2.72 eA-3 C104 0.753 0.915 0.697 ! 2.48 eA-3 C105 0.412 0.005 0.469 ! 2.31 eA-3 C106 0.578 0.958 0.578 ! 2.05 eA-3 C107 0.718 0.947 0.651 ! 1.98 eA-3 C108 0.300 0.390 0.827 ! 1.80 eA-3 C109 0.264 0.093 0.361 ! 1.04 eA-3 Q110 0.494 0.021 0.452 ! 0.99 eA-3 C111 0.518 0.962 0.537 ! 0.90 eA-3 Q112 0.016 0.727 0.484 ! 0.71 eA-3 Q113 0.497 0.773 0.954 ! 0.66 eA-3 Q114 0.399 0.704 0.451 ! 0.66 eA-3 Q115 0.983 0.246 0.530 ! 0.62 eA-3 Q116 0.492 0.700 0.399 ! 0.60 eA-3 Q117 0.380 0.936 0.666 ! 0.57 eA-3 Q118 0.080 0.249 0.533 ! 0.57 eA-3 C119 0.561 0.930 0.551 ! 0.56 eA-3 Q120 0.076 0.235 0.471 ! 0.52 eA-3 C121 0.335 0.477 0.985 ! 0.51 eA-3 Q122 0.978 0.240 0.969 ! 0.51 eA-3 Q123 0.616 0.204 0.109 ! 0.51 eA-3 ) ; _shelx_fab_checksum 50452 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 1.02535(4) 0.24486(2) -0.00086(2) 0.04432(19) Uani 1 1 d . . . . . C2 C 1.0352(3) 0.28574(14) -0.05656(15) 0.0467(11) Uani 1 1 d . . . . . H2 H 0.9881 0.2892 -0.0866 0.056 Uiso 1 1 calc R U . . . C3 C 1.1157(3) 0.25780(15) -0.04916(16) 0.0529(12) Uani 1 1 d . . . . . H3 H 1.1321 0.2395 -0.0734 0.063 Uiso 1 1 calc R U . . . C4 C 1.1670(3) 0.26201(16) 0.00059(17) 0.0565(13) Uani 1 1 d . . . . . H4 H 1.2237 0.2468 0.0155 0.068 Uiso 1 1 calc R U . . . C5 C 1.1200(3) 0.29252(15) 0.02442(15) 0.0500(12) Uani 1 1 d . . . . . H5 H 1.1396 0.3015 0.0580 0.060 Uiso 1 1 calc R U . . . C6 C 1.0373(3) 0.30763(14) -0.01119(14) 0.0421(11) Uani 1 1 d . . . . . C7 C 0.9667(3) 0.33964(13) -0.00375(14) 0.0395(10) Uani 1 1 d . . . . . O8 O 0.9017(2) 0.35214(9) -0.03753(10) 0.0482(8) Uani 1 1 d . . . . . N9 N 0.9798(2) 0.35534(11) 0.04410(12) 0.0421(9) Uani 1 1 d . . . . . H9 H 1.0281 0.3444 0.0660 0.051 Uiso 1 1 calc R U . . . C10 C 0.9259(3) 0.38639(13) 0.06188(14) 0.0377(10) Uani 1 1 d . . . . . C11 C 0.8753(3) 0.41763(14) 0.03246(16) 0.0462(11) Uani 1 1 d . . . . . H11 H 0.8724 0.4183 -0.0024 0.055 Uiso 1 1 calc R U . . . C12 C 0.8299(3) 0.44736(14) 0.05495(17) 0.0511(12) Uani 1 1 d . . . . . H12 H 0.7953 0.4692 0.0356 0.061 Uiso 1 1 calc R U . . . C13 C 0.8336(3) 0.44595(14) 0.10581(16) 0.0478(11) Uani 1 1 d . . . . . H13 H 0.8027 0.4666 0.1220 0.057 Uiso 1 1 calc R U . . . C14 C 0.8843(3) 0.41334(14) 0.13191(15) 0.0411(10) Uani 1 1 d . . . . . N15 N 0.9288(2) 0.38354(11) 0.11085(11) 0.0373(8) Uani 1 1 d . . . . . N16 N 0.8919(2) 0.40726(11) 0.18318(12) 0.0421(9) Uani 1 1 d . . . . . H16 H 0.9123 0.3824 0.1942 0.050 Uiso 1 1 calc R U . . . C17 C 0.8726(3) 0.43408(15) 0.21844(15) 0.0414(10) Uani 1 1 d . . . . . O18 O 0.8437(2) 0.46983(10) 0.21072(11) 0.0560(8) Uani 1 1 d . . . . . C19 C 0.8915(3) 0.41455(15) 0.26961(15) 0.0414(11) Uani 1 1 d . . . . . C20 C 0.8716(3) 0.43711(15) 0.30899(16) 0.0477(11) Uani 1 1 d . . . . . H20 H 0.8496 0.4652 0.3048 0.057 Uiso 1 1 calc R U . . . C21 C 0.8847(3) 0.41761(16) 0.35518(16) 0.0502(12) Uani 1 1 d D . . . . C22 C 0.9195(3) 0.37763(16) 0.36024(16) 0.0472(11) Uani 1 1 d . . . . . H22 H 0.9309 0.3640 0.3916 0.057 Uiso 1 1 calc R U . . . C23 C 0.9378(3) 0.35745(15) 0.31829(15) 0.0437(11) Uani 1 1 d . . . . . N24 N 0.9236(2) 0.37501(11) 0.27325(12) 0.0397(8) Uani 1 1 d . . . . . O25 O 0.8534(9) 0.4418(3) 0.3907(3) 0.053(3) Uani 0.721(10) 1 d D U P A 9 C26 C 0.8538(11) 0.4216(3) 0.4379(4) 0.061(3) Uani 0.721(10) 1 d D U P A 9 H26A H 0.9208 0.4127 0.4533 0.073 Uiso 0.721(10) 1 calc R U P A 9 H26B H 0.8116 0.3965 0.4326 0.073 Uiso 0.721(10) 1 calc R U P A 9 C27 C 0.8164(6) 0.4518(3) 0.4715(3) 0.063(2) Uani 0.721(10) 1 d D U P A 9 H27 H 0.8625 0.4759 0.4782 0.075 Uiso 0.721(10) 1 calc R U P A 9 C28 C 0.7177(5) 0.4679(3) 0.4480(3) 0.080(3) Uani 0.721(10) 1 d D U P A 9 H28A H 0.6962 0.4880 0.4704 0.121 Uiso 0.721(10) 1 calc R U P A 9 H28B H 0.6715 0.4446 0.4417 0.121 Uiso 0.721(10) 1 calc R U P A 9 H28C H 0.7207 0.4817 0.4165 0.121 Uiso 0.721(10) 1 calc R U P A 9 C29 C 0.8135(11) 0.4304(4) 0.5204(3) 0.110(5) Uani 0.721(10) 1 d D U P A 9 H29A H 0.8795 0.4219 0.5367 0.165 Uiso 0.721(10) 1 calc R U P A 9 H29B H 0.7714 0.4058 0.5141 0.165 Uiso 0.721(10) 1 calc R U P A 9 H29C H 0.7876 0.4498 0.5422 0.165 Uiso 0.721(10) 1 calc R U P A 9 O25B O 0.873(3) 0.4369(8) 0.3986(7) 0.049(6) Uani 0.279(10) 1 d D U P A 10 C26B C 0.857(3) 0.4104(7) 0.4389(10) 0.053(6) Uani 0.279(10) 1 d D U P A 10 H26C H 0.9203 0.4006 0.4586 0.064 Uiso 0.279(10) 1 calc R U P A 10 H26D H 0.8180 0.3857 0.4254 0.064 Uiso 0.279(10) 1 calc R U P A 10 C27B C 0.8036(15) 0.4351(5) 0.4717(7) 0.058(6) Uani 0.279(10) 1 d D U P A 10 H27B H 0.7360 0.4410 0.4529 0.069 Uiso 0.279(10) 1 calc R U P A 10 C28B C 0.8545(18) 0.4754(5) 0.4870(8) 0.098(8) Uani 0.279(10) 1 d D U P A 10 H28D H 0.9142 0.4700 0.5119 0.147 Uiso 0.279(10) 1 calc R U P A 10 H28E H 0.8115 0.4936 0.5014 0.147 Uiso 0.279(10) 1 calc R U P A 10 H28F H 0.8711 0.4889 0.4579 0.147 Uiso 0.279(10) 1 calc R U P A 10 C29B C 0.798(3) 0.4093(7) 0.5175(9) 0.080(8) Uani 0.279(10) 1 d D U P A 10 H29D H 0.7649 0.4254 0.5394 0.121 Uiso 0.279(10) 1 calc R U P A 10 H29E H 0.8642 0.4023 0.5354 0.121 Uiso 0.279(10) 1 calc R U P A 10 H29F H 0.7618 0.3835 0.5073 0.121 Uiso 0.279(10) 1 calc R U P A 10 C30 C 0.9740(3) 0.31359(16) 0.32358(16) 0.0476(11) Uani 1 1 d . . . . . O31 O 0.9941(2) 0.29660(11) 0.36390(11) 0.0633(9) Uani 1 1 d . . . . . N32 N 0.9784(2) 0.29490(12) 0.27935(12) 0.0433(9) Uani 1 1 d . . . . . H32 H 0.9617 0.3106 0.2527 0.052 Uiso 1 1 calc R U . . . C33 C 1.0060(3) 0.25410(14) 0.27100(15) 0.0422(11) Uani 1 1 d . . . . . N34 N 0.9913(2) 0.24435(12) 0.22246(12) 0.0440(9) Uani 1 1 d . . . . . C35 C 1.0139(3) 0.20553(15) 0.21136(17) 0.0513(12) Uani 1 1 d . . . . . H35 H 1.0032 0.1981 0.1772 0.062 Uiso 1 1 calc R U . . . C36 C 1.0515(3) 0.17540(15) 0.24597(18) 0.0558(12) Uani 1 1 d . . . . . H36 H 1.0660 0.1481 0.2362 0.067 Uiso 1 1 calc R U . . . C37 C 1.0671(3) 0.18698(16) 0.29544(17) 0.0554(12) Uani 1 1 d . . . . . H37 H 1.0938 0.1674 0.3206 0.067 Uiso 1 1 calc R U . . . C38 C 1.0445(3) 0.22628(16) 0.30861(16) 0.0520(12) Uani 1 1 d . . . . . H38 H 1.0549 0.2343 0.3426 0.062 Uiso 1 1 calc R U . . . C42 C 0.9126(3) 0.20459(14) -0.02654(16) 0.0490(11) Uani 1 1 d . . . . . H42 H 0.8745 0.2034 -0.0594 0.059 Uiso 1 1 calc R U . . . C43 C 0.9999(3) 0.18207(15) -0.00847(17) 0.0556(12) Uani 1 1 d . . . . . H43 H 1.0301 0.1632 -0.0272 0.067 Uiso 1 1 calc R U . . . C44 C 1.0343(4) 0.19249(15) 0.04213(17) 0.0565(13) Uani 1 1 d . . . . . H44 H 1.0915 0.1817 0.0631 0.068 Uiso 1 1 calc R U . . . C45 C 0.9694(3) 0.22160(15) 0.05614(16) 0.0513(12) Uani 1 1 d . . . . . H45 H 0.9755 0.2340 0.0881 0.062 Uiso 1 1 calc R U . . . C46 C 0.8921(3) 0.22926(14) 0.01334(15) 0.0463(11) Uani 1 1 d . . . . . C47 C 0.8077(3) 0.25820(14) 0.00691(15) 0.0430(11) Uani 1 1 d . . . . . O48 O 0.7411(2) 0.25674(9) -0.02986(10) 0.0478(8) Uani 1 1 d . . . . . N49 N 0.8070(2) 0.28639(11) 0.04466(12) 0.0437(9) Uani 1 1 d . . . . . H49 H 0.8529 0.2838 0.0717 0.052 Uiso 1 1 calc R U . . . C50 C 0.7402(3) 0.31868(13) 0.04400(14) 0.0391(10) Uani 1 1 d . . . . . C51 C 0.6924(3) 0.33862(14) 0.00067(15) 0.0445(11) Uani 1 1 d . . . . . H51 H 0.7027 0.3303 -0.0311 0.053 Uiso 1 1 calc R U . . . C52 C 0.6300(3) 0.37074(15) 0.00542(16) 0.0510(12) Uani 1 1 d . . . . . H52 H 0.5973 0.3851 -0.0235 0.061 Uiso 1 1 calc R U . . . C53 C 0.6139(3) 0.38253(15) 0.05163(17) 0.0503(12) Uani 1 1 d . . . . . H53 H 0.5691 0.4040 0.0549 0.060 Uiso 1 1 calc R U . . . C54 C 0.6660(3) 0.36163(14) 0.09281(15) 0.0429(11) Uani 1 1 d . . . . . N55 N 0.7263(2) 0.32975(11) 0.08922(12) 0.0427(9) Uani 1 1 d . . . . . N56 N 0.6594(2) 0.37100(12) 0.14190(13) 0.0471(9) Uani 1 1 d . . . . . H56 H 0.6804 0.3517 0.1643 0.057 Uiso 1 1 calc R U . . . C57 C 0.6241(3) 0.40653(17) 0.15891(18) 0.0524(12) Uani 1 1 d . . . . . O58 O 0.5873(2) 0.43548(12) 0.13299(13) 0.0678(10) Uani 1 1 d . . . . . C59 C 0.6335(3) 0.40740(18) 0.21505(18) 0.0533(13) Uani 1 1 d . . . . . C60 C 0.6130(3) 0.44464(17) 0.23667(19) 0.0623(14) Uani 1 1 d . . . . . H60 H 0.5941 0.4689 0.2171 0.075 Uiso 1 1 calc R U . . . C61 C 0.6214(3) 0.4451(2) 0.2877(2) 0.0699(17) Uani 1 1 d D . . . . C62 C 0.6457(3) 0.4086(2) 0.3146(2) 0.0698(17) Uani 1 1 d . . . . . H62 H 0.6484 0.4078 0.3495 0.084 Uiso 1 1 calc R U . . . C63 C 0.6661(3) 0.37328(18) 0.28918(17) 0.0569(14) Uani 1 1 d . . . . . N64 N 0.6609(3) 0.37246(14) 0.23945(13) 0.0514(10) Uani 1 1 d . . . . . O65 O 0.6087(5) 0.48325(19) 0.3105(2) 0.0508(18) Uani 0.660(10) 1 d D U P B 7 C66 C 0.5767(7) 0.5202(2) 0.2816(3) 0.060(2) Uani 0.660(10) 1 d D U P B 7 H66A H 0.5124 0.5148 0.2597 0.072 Uiso 0.660(10) 1 calc R U P B 7 H66B H 0.6236 0.5268 0.2602 0.072 Uiso 0.660(10) 1 calc R U P B 7 C67 C 0.5689(7) 0.5567(2) 0.3147(3) 0.081(3) Uani 0.660(10) 1 d D U P B 7 H67 H 0.5202 0.5502 0.3356 0.098 Uiso 0.660(10) 1 calc R U P B 7 C68 C 0.6645(7) 0.5662(3) 0.3478(4) 0.101(4) Uani 0.660(10) 1 d D U P B 7 H68A H 0.7093 0.5773 0.3280 0.151 Uiso 0.660(10) 1 calc R U P B 7 H68B H 0.6919 0.5406 0.3647 0.151 Uiso 0.660(10) 1 calc R U P B 7 H68C H 0.6553 0.5869 0.3727 0.151 Uiso 0.660(10) 1 calc R U P B 7 C69 C 0.5337(8) 0.5941(3) 0.2820(4) 0.097(4) Uani 0.660(10) 1 d D U P B 7 H69A H 0.4661 0.5896 0.2647 0.145 Uiso 0.660(10) 1 calc R U P B 7 H69B H 0.5750 0.5977 0.2575 0.145 Uiso 0.660(10) 1 calc R U P B 7 H69C H 0.5375 0.6192 0.3027 0.145 Uiso 0.660(10) 1 calc R U P B 7 O65B O 0.5998(11) 0.4679(4) 0.3267(4) 0.059(4) Uani 0.340(10) 1 d D U P B 8 C66B C 0.5913(17) 0.5087(4) 0.3038(5) 0.063(5) Uani 0.340(10) 1 d D U P B 8 H66C H 0.5314 0.5102 0.2774 0.076 Uiso 0.340(10) 1 calc R U P B 8 H66D H 0.6481 0.5142 0.2885 0.076 Uiso 0.340(10) 1 calc R U P B 8 C67B C 0.5870(11) 0.5406(4) 0.3435(5) 0.078(5) Uani 0.340(10) 1 d D U P B 8 H67B H 0.5227 0.5371 0.3534 0.094 Uiso 0.340(10) 1 calc R U P B 8 C68B C 0.6635(11) 0.5351(5) 0.3890(5) 0.085(6) Uani 0.340(10) 1 d D U P B 8 H68D H 0.7279 0.5373 0.3805 0.128 Uiso 0.340(10) 1 calc R U P B 8 H68E H 0.6565 0.5076 0.4034 0.128 Uiso 0.340(10) 1 calc R U P B 8 H68F H 0.6567 0.5568 0.4132 0.128 Uiso 0.340(10) 1 calc R U P B 8 C69B C 0.5868(14) 0.5839(4) 0.3204(7) 0.079(5) Uani 0.340(10) 1 d D U P B 8 H69D H 0.6368 0.5851 0.3001 0.118 Uiso 0.340(10) 1 calc R U P B 8 H69E H 0.6010 0.6049 0.3468 0.118 Uiso 0.340(10) 1 calc R U P B 8 H69F H 0.5227 0.5894 0.2993 0.118 Uiso 0.340(10) 1 calc R U P B 8 C70 C 0.6966(3) 0.3338(2) 0.31697(18) 0.0632(15) Uani 1 1 d . . . . . O71 O 0.7017(3) 0.33130(13) 0.36240(12) 0.0853(13) Uani 1 1 d . . . . . N72 N 0.7198(3) 0.30235(14) 0.28872(13) 0.0538(10) Uani 1 1 d . . . . . H72 H 0.7171 0.3086 0.2573 0.065 Uiso 1 1 calc R U . . . C73 C 0.7470(3) 0.26184(19) 0.30202(16) 0.0556(14) Uani 1 1 d . . . . . N74 N 0.7660(3) 0.23906(14) 0.26401(13) 0.0550(10) Uani 1 1 d . . . . . C75 C 0.7925(3) 0.1992(2) 0.27266(18) 0.0634(14) Uani 1 1 d . . . . . H75 H 0.8050 0.1829 0.2458 0.076 Uiso 1 1 calc R U . . . C76 C 0.8024(3) 0.1806(2) 0.3192(2) 0.0746(17) Uani 1 1 d . . . . . H76 H 0.8211 0.1522 0.3243 0.089 Uiso 1 1 calc R U . . . C77 C 0.7841(4) 0.2049(2) 0.35770(19) 0.0747(18) Uani 1 1 d . . . . . H77 H 0.7909 0.1932 0.3900 0.090 Uiso 1 1 calc R U . . . C78 C 0.7562(4) 0.2454(2) 0.34980(17) 0.0687(16) Uani 1 1 d . . . . . H78 H 0.7434 0.2622 0.3763 0.082 Uiso 1 1 calc R U . . . Fe01 Fe 0.55599(4) 0.29401(2) 0.57586(2) 0.04505(19) Uani 1 1 d . . . . . C102 C 0.5827(4) 0.34135(16) 0.62618(16) 0.0573(13) Uani 1 1 d . . . . . H102 H 0.5373 0.3534 0.6434 0.069 Uiso 1 1 calc R U . . . C103 C 0.6451(4) 0.30758(17) 0.64300(17) 0.0631(14) Uani 1 1 d . . . . . H103 H 0.6485 0.2930 0.6734 0.076 Uiso 1 1 calc R U . . . C104 C 0.7017(3) 0.29902(15) 0.60719(16) 0.0546(12) Uani 1 1 d . . . . . H104 H 0.7497 0.2778 0.6092 0.066 Uiso 1 1 calc R U . . . C105 C 0.6738(3) 0.32799(14) 0.56755(15) 0.0487(12) Uani 1 1 d . . . . . H105 H 0.7002 0.3295 0.5384 0.058 Uiso 1 1 calc R U . . . C106 C 0.5995(3) 0.35423(14) 0.57907(15) 0.0463(11) Uani 1 1 d . . . . . C107 C 0.5437(3) 0.38835(15) 0.54993(17) 0.0526(12) Uani 1 1 d . . . . . O108 O 0.5037(3) 0.41539(11) 0.57008(12) 0.0736(10) Uani 1 1 d . . . . . N109 N 0.5389(2) 0.38706(11) 0.49932(12) 0.0443(9) Uani 1 1 d . . . . . H109 H 0.5727 0.3673 0.4884 0.053 Uiso 1 1 calc R U . . . C110 C 0.4856(3) 0.41404(13) 0.46297(15) 0.0394(10) Uani 1 1 d . . . . . C111 C 0.4472(3) 0.45217(14) 0.47335(17) 0.0509(12) Uani 1 1 d . . . . . H111 H 0.4534 0.4617 0.5066 0.061 Uiso 1 1 calc R U . . . C112 C 0.3997(3) 0.47560(15) 0.43363(17) 0.0559(13) Uani 1 1 d . . . . . H112 H 0.3743 0.5022 0.4396 0.067 Uiso 1 1 calc R U . . . C113 C 0.3883(3) 0.46131(13) 0.38531(17) 0.0475(11) Uani 1 1 d . . . . . H113 H 0.3554 0.4772 0.3577 0.057 Uiso 1 1 calc R U . . . C114 C 0.4274(3) 0.42262(13) 0.37933(15) 0.0386(10) Uani 1 1 d . . . . . N115 N 0.4764(2) 0.39920(10) 0.41672(11) 0.0367(8) Uani 1 1 d . . . . . N116 N 0.4194(2) 0.40339(10) 0.33261(12) 0.0410(8) Uani 1 1 d . . . . . H116 H 0.4333 0.3766 0.3335 0.049 Uiso 1 1 calc R U . . . C117 C 0.3932(3) 0.42019(14) 0.28632(15) 0.0396(10) Uani 1 1 d . . . . . O118 O 0.3688(2) 0.45606(10) 0.27686(11) 0.0521(8) Uani 1 1 d . . . . . C119 C 0.4016(3) 0.38953(13) 0.24532(14) 0.0371(10) Uani 1 1 d . . . . . C120 C 0.3786(3) 0.40263(13) 0.19610(15) 0.0416(10) Uani 1 1 d . . . . . H120 H 0.3581 0.4305 0.1880 0.050 Uiso 1 1 calc R U . . . C121 C 0.3862(3) 0.37436(14) 0.15931(14) 0.0416(11) Uani 1 1 d . . . . . C122 C 0.4177(3) 0.33417(13) 0.17219(15) 0.0392(10) Uani 1 1 d . . . . . H122 H 0.4235 0.3141 0.1475 0.047 Uiso 1 1 calc R U . . . C123 C 0.4404(3) 0.32433(13) 0.22252(14) 0.0356(10) Uani 1 1 d . . . . . N124 N 0.4323(2) 0.35083(11) 0.25889(11) 0.0357(8) Uani 1 1 d . . . . . O125 O 0.3602(2) 0.38900(9) 0.11155(10) 0.0493(8) Uani 1 1 d D . . . . C126 C 0.3637(3) 0.35979(14) 0.07163(13) 0.0510(12) Uani 1 1 d D . . . . H12A H 0.3179 0.3365 0.0727 0.061 Uiso 1 1 calc R U . . . H12B H 0.4302 0.3482 0.0754 0.061 Uiso 1 1 calc R U . . . C127 C 0.3355(3) 0.38270(16) 0.02251(15) 0.0611(14) Uani 1 1 d D . . . . H127 H 0.3835 0.4057 0.0221 0.073 Uiso 1 1 calc R U . . . C128 C 0.2360(4) 0.40138(18) 0.01516(19) 0.0802(17) Uani 1 1 d D . . . . H12C H 0.1878 0.3792 0.0150 0.120 Uiso 1 1 calc R U . . . H12D H 0.2215 0.4163 -0.0167 0.120 Uiso 1 1 calc R U . . . H12E H 0.2334 0.4209 0.0423 0.120 Uiso 1 1 calc R U . . . C129 C 0.3434(4) 0.35185(18) -0.01924(17) 0.0822(18) Uani 1 1 d D . . . . H12F H 0.2932 0.3303 -0.0212 0.123 Uiso 1 1 calc R U . . . H12G H 0.4080 0.3388 -0.0122 0.123 Uiso 1 1 calc R U . . . H12H H 0.3340 0.3668 -0.0510 0.123 Uiso 1 1 calc R U . . . C130 C 0.4756(3) 0.28101(14) 0.23687(15) 0.0393(10) Uani 1 1 d . . . . . O131 O 0.4945(2) 0.25606(9) 0.20664(10) 0.0506(8) Uani 1 1 d . . . . . N132 N 0.4838(2) 0.27313(10) 0.28662(11) 0.0378(8) Uani 1 1 d . . . . . H132 H 0.4735 0.2947 0.3047 0.045 Uiso 1 1 calc R U . . . C133 C 0.5059(3) 0.23593(13) 0.31277(15) 0.0383(10) Uani 1 1 d . . . . . N134 N 0.4998(3) 0.23887(11) 0.36052(13) 0.0478(9) Uani 1 1 d . . . . . C135 C 0.5179(4) 0.20432(16) 0.38816(18) 0.0640(14) Uani 1 1 d . . . . . H135 H 0.5140 0.2058 0.4223 0.077 Uiso 1 1 calc R U . . . C136 C 0.5418(4) 0.16696(17) 0.36983(19) 0.0704(15) Uani 1 1 d . . . . . H136 H 0.5531 0.1432 0.3908 0.085 Uiso 1 1 calc R U . . . C137 C 0.5493(3) 0.16403(15) 0.32079(19) 0.0594(13) Uani 1 1 d . . . . . H137 H 0.5665 0.1384 0.3075 0.071 Uiso 1 1 calc R U . . . C138 C 0.5313(3) 0.19913(14) 0.29130(16) 0.0468(11) Uani 1 1 d . . . . . H138 H 0.5361 0.1983 0.2573 0.056 Uiso 1 1 calc R U . . . C142 C 0.4348(3) 0.26349(15) 0.58573(17) 0.0531(12) Uani 1 1 d . . . . . H142 H 0.4052 0.2663 0.6137 0.064 Uiso 1 1 calc R U . . . C143 C 0.5081(3) 0.23455(15) 0.58088(17) 0.0530(12) Uani 1 1 d . . . . . H143 H 0.5359 0.2143 0.6049 0.064 Uiso 1 1 calc R U . . . C144 C 0.5328(3) 0.24098(15) 0.53419(17) 0.0516(12) Uani 1 1 d . . . . . H144 H 0.5806 0.2258 0.5215 0.062 Uiso 1 1 calc R U . . . C145 C 0.4754(3) 0.27340(14) 0.50953(15) 0.0442(11) Uani 1 1 d . . . . . H145 H 0.4777 0.2839 0.4774 0.053 Uiso 1 1 calc R U . . . C146 C 0.4128(3) 0.28788(13) 0.54100(15) 0.0415(10) Uani 1 1 d . . . . . C147 C 0.3404(3) 0.32221(13) 0.53277(15) 0.0410(10) Uani 1 1 d . . . . . O148 O 0.2996(2) 0.33415(10) 0.56573(11) 0.0530(8) Uani 1 1 d . . . . . N149 N 0.3184(2) 0.33801(10) 0.48498(11) 0.0395(8) Uani 1 1 d . . . . . H149 H 0.3484 0.3263 0.4633 0.047 Uiso 1 1 calc R U . . . C150 C 0.2539(3) 0.37055(13) 0.46680(15) 0.0377(10) Uani 1 1 d . . . . . C151 C 0.2123(3) 0.39673(14) 0.49703(16) 0.0485(11) Uani 1 1 d . . . . . H151 H 0.2249 0.3934 0.5322 0.058 Uiso 1 1 calc R U . . . C152 C 0.1520(3) 0.42778(15) 0.47368(16) 0.0547(13) Uani 1 1 d . . . . . H152 H 0.1226 0.4464 0.4931 0.066 Uiso 1 1 calc R U . . . C153 C 0.1335(3) 0.43239(14) 0.42265(15) 0.0483(11) Uani 1 1 d . . . . . H153 H 0.0913 0.4536 0.4065 0.058 Uiso 1 1 calc R U . . . C154 C 0.1788(3) 0.40480(13) 0.39589(14) 0.0367(10) Uani 1 1 d . . . . . N155 N 0.2377(2) 0.37418(10) 0.41724(11) 0.0359(8) Uani 1 1 d . . . . . N156 N 0.1655(2) 0.40580(11) 0.34328(11) 0.0387(8) Uani 1 1 d . . . . . H156 H 0.1784 0.3828 0.3283 0.046 Uiso 1 1 calc R U . . . C157 C 0.1347(3) 0.43936(14) 0.31412(15) 0.0397(10) Uani 1 1 d . . . . . O158 O 0.1118(2) 0.47323(10) 0.32862(11) 0.0529(8) Uani 1 1 d . . . . . C159 C 0.1312(3) 0.43269(13) 0.25853(15) 0.0382(10) Uani 1 1 d . . . . . C160 C 0.1074(3) 0.46670(14) 0.22751(15) 0.0409(10) Uani 1 1 d . . . . . H160 H 0.0918 0.4929 0.2401 0.049 Uiso 1 1 calc R U . . . C161 C 0.1070(3) 0.46140(14) 0.17721(15) 0.0445(11) Uani 1 1 d . . . . . C162 C 0.1285(3) 0.42246(14) 0.16072(15) 0.0422(11) Uani 1 1 d . . . . . H162 H 0.1295 0.4181 0.1266 0.051 Uiso 1 1 calc R U . . . C163 C 0.1485(3) 0.39005(13) 0.19439(14) 0.0368(10) Uani 1 1 d . . . . . N164 N 0.1515(2) 0.39449(11) 0.24388(11) 0.0364(8) Uani 1 1 d . . . . . O165 O 0.0861(2) 0.49169(10) 0.14203(11) 0.0539(8) Uani 1 1 d . . . . . C166 C 0.0453(4) 0.53017(15) 0.15567(18) 0.0569(13) Uani 1 1 d . . . . . H16A H 0.0897 0.5426 0.1848 0.068 Uiso 1 1 calc R U . . . H16B H -0.0182 0.5247 0.1649 0.068 Uiso 1 1 calc R U . . . C167 C 0.0313(4) 0.56036(15) 0.11177(19) 0.0604(13) Uani 1 1 d . . . . . H167 H 0.0969 0.5674 0.1051 0.072 Uiso 1 1 calc R U . . . C168 C -0.0289(4) 0.54129(17) 0.06544(19) 0.0758(16) Uani 1 1 d . . . . . H16C H -0.0946 0.5354 0.0707 0.114 Uiso 1 1 calc R U . . . H16D H 0.0016 0.5153 0.0578 0.114 Uiso 1 1 calc R U . . . H16E H -0.0329 0.5608 0.0376 0.114 Uiso 1 1 calc R U . . . C169 C -0.0147(5) 0.60004(16) 0.1262(2) 0.0835(18) Uani 1 1 d . . . . . H16F H -0.0810 0.5940 0.1307 0.125 Uiso 1 1 calc R U . . . H16G H -0.0173 0.6209 0.0999 0.125 Uiso 1 1 calc R U . . . H16H H 0.0243 0.6108 0.1575 0.125 Uiso 1 1 calc R U . . . C170 C 0.1676(3) 0.34770(13) 0.17636(15) 0.0370(10) Uani 1 1 d . . . . . O171 O 0.16254(19) 0.34063(9) 0.13158(10) 0.0432(7) Uani 1 1 d . . . . . N172 N 0.1906(2) 0.31846(10) 0.21300(11) 0.0366(8) Uani 1 1 d . . . . . H172 H 0.1884 0.3271 0.2432 0.044 Uiso 1 1 calc R U . . . C173 C 0.2172(3) 0.27635(13) 0.20942(14) 0.0368(10) Uani 1 1 d . . . . . N174 N 0.2434(2) 0.25787(11) 0.25368(12) 0.0401(8) Uani 1 1 d . . . . . C175 C 0.2726(3) 0.21792(14) 0.25433(16) 0.0450(11) Uani 1 1 d . . . . . H175 H 0.2913 0.2044 0.2856 0.054 Uiso 1 1 calc R U . . . C176 C 0.2766(3) 0.19564(14) 0.21188(16) 0.0461(11) Uani 1 1 d . . . . . H176 H 0.2978 0.1674 0.2138 0.055 Uiso 1 1 calc R U . . . C177 C 0.2493(3) 0.21534(14) 0.16666(16) 0.0458(11) Uani 1 1 d . . . . . H177 H 0.2516 0.2007 0.1368 0.055 Uiso 1 1 calc R U . . . C178 C 0.2186(3) 0.25602(13) 0.16447(15) 0.0412(10) Uani 1 1 d . . . . . H178 H 0.1990 0.2699 0.1335 0.049 Uiso 1 1 calc R U . . . O201 O 0.1512(18) 0.0929(5) 0.1905(6) 0.120(6) Uani 0.339(18) 1 d D U P C 11 C202 C 0.129(2) 0.1098(6) 0.1417(7) 0.099(7) Uani 0.339(18) 1 d D U P C 11 H20A H 0.1898 0.1118 0.1285 0.119 Uiso 0.339(18) 1 calc R U P C 11 H20B H 0.1024 0.1383 0.1427 0.119 Uiso 0.339(18) 1 calc R U P C 11 C203 C 0.056(2) 0.0826(8) 0.1081(9) 0.121(8) Uani 0.339(18) 1 d D U P C 11 H20C H -0.0094 0.0952 0.1021 0.146 Uiso 0.339(18) 1 calc R U P C 11 H20D H 0.0757 0.0782 0.0758 0.146 Uiso 0.339(18) 1 calc R U P C 11 C204 C 0.059(2) 0.0429(6) 0.1360(9) 0.105(7) Uani 0.339(18) 1 d D U P C 11 H20E H 0.0927 0.0210 0.1206 0.126 Uiso 0.339(18) 1 calc R U P C 11 H20F H -0.0082 0.0333 0.1361 0.126 Uiso 0.339(18) 1 calc R U P C 11 C205 C 0.113(2) 0.0516(6) 0.1881(8) 0.107(7) Uani 0.339(18) 1 d D U P C 11 H20G H 0.0679 0.0488 0.2115 0.129 Uiso 0.339(18) 1 calc R U P C 11 H20H H 0.1663 0.0312 0.1978 0.129 Uiso 0.339(18) 1 calc R U P C 11 O301 O 0.0836(10) 0.0917(2) 0.1809(3) 0.105(3) Uani 0.661(18) 1 d D U P C 12 C302 C 0.0681(13) 0.1114(3) 0.1339(4) 0.099(4) Uani 0.661(18) 1 d D U P C 12 H30A H 0.1178 0.1334 0.1338 0.119 Uiso 0.661(18) 1 calc R U P C 12 H30B H 0.0028 0.1245 0.1262 0.119 Uiso 0.661(18) 1 calc R U P C 12 C303 C 0.0761(10) 0.0778(4) 0.0952(3) 0.100(4) Uani 0.661(18) 1 d D U P C 12 H30C H 0.0362 0.0847 0.0621 0.120 Uiso 0.661(18) 1 calc R U P C 12 H30D H 0.1446 0.0731 0.0923 0.120 Uiso 0.661(18) 1 calc R U P C 12 C304 C 0.0357(11) 0.0410(3) 0.1181(5) 0.099(4) Uani 0.661(18) 1 d D U P C 12 H30E H 0.0592 0.0144 0.1066 0.118 Uiso 0.661(18) 1 calc R U P C 12 H30F H -0.0365 0.0412 0.1104 0.118 Uiso 0.661(18) 1 calc R U P C 12 C305 C 0.0755(12) 0.0478(3) 0.1731(4) 0.103(4) Uani 0.661(18) 1 d D U P C 12 H30G H 0.0309 0.0356 0.1929 0.123 Uiso 0.661(18) 1 calc R U P C 12 H30H H 0.1401 0.0344 0.1833 0.123 Uiso 0.661(18) 1 calc R U P C 12 O206 O 0.7227(8) 0.0335(3) 0.4174(3) 0.091(3) Uani 0.502(11) 1 d D U P D 1 C207 C 0.6800(12) 0.0003(3) 0.3852(5) 0.065(4) Uani 0.502(11) 1 d D U P D 1 H20I H 0.6504 -0.0205 0.4044 0.078 Uiso 0.502(11) 1 calc R U P D 1 H20J H 0.7308 -0.0139 0.3710 0.078 Uiso 0.502(11) 1 calc R U P D 1 C208 C 0.6021(10) 0.0183(3) 0.3436(5) 0.083(4) Uani 0.502(11) 1 d D U P D 1 H20K H 0.6145 0.0103 0.3106 0.099 Uiso 0.502(11) 1 calc R U P D 1 H20L H 0.5365 0.0082 0.3462 0.099 Uiso 0.502(11) 1 calc R U P D 1 C209 C 0.6094(6) 0.0633(3) 0.3504(4) 0.051(3) Uani 0.502(11) 1 d D U P D 1 H20M H 0.5538 0.0741 0.3639 0.061 Uiso 0.502(11) 1 calc R U P D 1 H20N H 0.6100 0.0775 0.3185 0.061 Uiso 0.502(11) 1 calc R U P D 1 C210 C 0.7046(7) 0.0703(3) 0.3871(5) 0.063(3) Uani 0.502(11) 1 d D U P D 1 H21A H 0.7583 0.0749 0.3692 0.075 Uiso 0.502(11) 1 calc R U P D 1 H21B H 0.6998 0.0951 0.4080 0.075 Uiso 0.502(11) 1 calc R U P D 1 O306 O 0.6828(11) 0.0639(3) 0.3484(4) 0.127(5) Uani 0.498(11) 1 d D U P D 2 C307 C 0.6606(13) 0.0217(4) 0.3368(5) 0.102(5) Uani 0.498(11) 1 d D U P D 2 H30I H 0.7089 0.0098 0.3188 0.122 Uiso 0.498(11) 1 calc R U P D 2 H30J H 0.5952 0.0194 0.3149 0.122 Uiso 0.498(11) 1 calc R U P D 2 C308 C 0.663(2) -0.0026(5) 0.3848(7) 0.115(7) Uani 0.498(11) 1 d D U P D 2 H30K H 0.5975 -0.0136 0.3863 0.138 Uiso 0.498(11) 1 calc R U P D 2 H30L H 0.7097 -0.0261 0.3881 0.138 Uiso 0.498(11) 1 calc R U P D 2 C309 C 0.695(2) 0.0296(6) 0.4244(5) 0.143(8) Uani 0.498(11) 1 d D U P D 2 H30M H 0.7671 0.0297 0.4358 0.172 Uiso 0.498(11) 1 calc R U P D 2 H30N H 0.6644 0.0253 0.4533 0.172 Uiso 0.498(11) 1 calc R U P D 2 C310 C 0.6594(16) 0.0694(5) 0.3964(6) 0.136(6) Uani 0.498(11) 1 d D U P D 2 H31A H 0.5882 0.0728 0.3935 0.163 Uiso 0.498(11) 1 calc R U P D 2 H31B H 0.6930 0.0941 0.4135 0.163 Uiso 0.498(11) 1 calc R U P D 2 O211 O 0.1748(7) 0.5984(4) 0.2536(4) 0.108(4) Uani 0.548(12) 1 d D U P E 3 C212 C 0.1434(11) 0.5982(6) 0.2991(6) 0.135(6) Uani 0.548(12) 1 d D U P E 3 H21C H 0.0773 0.5861 0.2945 0.162 Uiso 0.548(12) 1 calc R U P E 3 H21D H 0.1408 0.6272 0.3115 0.162 Uiso 0.548(12) 1 calc R U P E 3 C213 C 0.2142(9) 0.5727(5) 0.3363(4) 0.081(4) Uani 0.548(12) 1 d D U P E 3 H21E H 0.2396 0.5891 0.3668 0.097 Uiso 0.548(12) 1 calc R U P E 3 H21F H 0.1825 0.5472 0.3456 0.097 Uiso 0.548(12) 1 calc R U P E 3 C214 C 0.2938(8) 0.5621(4) 0.3101(5) 0.083(4) Uani 0.548(12) 1 d D U P E 3 H21G H 0.2896 0.5325 0.2996 0.099 Uiso 0.548(12) 1 calc R U P E 3 H21H H 0.3584 0.5672 0.3318 0.099 Uiso 0.548(12) 1 calc R U P E 3 C215 C 0.2776(7) 0.5907(4) 0.2653(4) 0.086(4) Uani 0.548(12) 1 d D U P E 3 H21I H 0.3141 0.6171 0.2733 0.104 Uiso 0.548(12) 1 calc R U P E 3 H21J H 0.2990 0.5771 0.2370 0.104 Uiso 0.548(12) 1 calc R U P E 3 O311 O 0.1979(9) 0.5746(5) 0.2511(4) 0.107(4) Uani 0.452(12) 1 d D U P E 4 C312 C 0.1286(8) 0.5879(6) 0.2781(5) 0.088(5) Uani 0.452(12) 1 d D U P E 4 H31C H 0.0796 0.5658 0.2787 0.105 Uiso 0.452(12) 1 calc R U P E 4 H31D H 0.0945 0.6132 0.2627 0.105 Uiso 0.452(12) 1 calc R U P E 4 C313 C 0.1842(11) 0.5975(6) 0.3310(5) 0.094(5) Uani 0.452(12) 1 d D U P E 4 H31E H 0.2151 0.6254 0.3332 0.112 Uiso 0.452(12) 1 calc R U P E 4 H31F H 0.1416 0.5955 0.3555 0.112 Uiso 0.452(12) 1 calc R U P E 4 C314 C 0.2578(13) 0.5635(6) 0.3374(5) 0.094(5) Uani 0.452(12) 1 d D U P E 4 H31G H 0.2313 0.5375 0.3490 0.113 Uiso 0.452(12) 1 calc R U P E 4 H31H H 0.3175 0.5716 0.3616 0.113 Uiso 0.452(12) 1 calc R U P E 4 C315 C 0.2788(11) 0.5578(7) 0.2860(6) 0.115(6) Uani 0.452(12) 1 d D U P E 4 H31I H 0.3395 0.5727 0.2834 0.138 Uiso 0.452(12) 1 calc R U P E 4 H31J H 0.2871 0.5279 0.2792 0.138 Uiso 0.452(12) 1 calc R U P E 4 O501 O 0.2183(2) 0.31765(10) 0.32736(12) 0.0573(9) Uani 1 1 d G . . . . H51A H 0.2680 0.3217 0.3485 0.086 Uiso 1 1 d G U . . . H51B H 0.2288 0.2957 0.3140 0.086 Uiso 1 1 d G U . . . O502 O 0.4158(2) 0.31353(10) 0.39045(13) 0.0579(9) Uani 1 1 d G . . . . H52A H 0.4489 0.2934 0.3858 0.087 Uiso 1 1 d G U . . . H52B H 0.4554 0.3324 0.3988 0.087 Uiso 1 1 d G U . . . O503 O 0.6343(3) 0.32128(11) 0.44850(11) 0.0565(8) Uani 1 1 d G . . . . H53A H 0.6594 0.2982 0.4537 0.085 Uiso 1 1 d G U . . . H53B H 0.6457 0.3284 0.4216 0.085 Uiso 1 1 d G U . . . O504 O 0.7832(2) 0.30167(11) 0.19158(11) 0.0687(10) Uani 1 1 d . . . . . H54A H 0.7877 0.2999 0.1623 0.103 Uiso 1 1 d R U . . . H54B H 0.7938 0.2779 0.2025 0.103 Uiso 1 1 d R U . . . O505 O 0.9541(2) 0.29392(10) 0.13458(10) 0.0538(8) Uani 1 1 d G . . . . H55A H 0.9504 0.2817 0.1603 0.081 Uiso 1 1 d G U . . . H55B H 0.9391 0.3181 0.1394 0.081 Uiso 1 1 d G U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0539(4) 0.0510(4) 0.0249(3) -0.0023(3) 0.0008(3) 0.0054(3) C2 0.052(3) 0.061(3) 0.025(2) -0.004(2) 0.0017(19) 0.000(2) C3 0.054(3) 0.068(3) 0.037(3) -0.005(2) 0.013(2) 0.008(2) C4 0.056(3) 0.068(3) 0.040(3) -0.009(3) -0.001(2) 0.006(2) C5 0.058(3) 0.063(3) 0.024(2) -0.004(2) -0.002(2) 0.000(2) C6 0.049(2) 0.054(3) 0.023(2) 0.001(2) 0.0064(18) -0.002(2) C7 0.049(3) 0.043(3) 0.025(2) 0.001(2) 0.005(2) -0.005(2) O8 0.0536(17) 0.061(2) 0.0271(16) 0.0021(14) 0.0006(14) 0.0027(15) N9 0.049(2) 0.050(2) 0.0235(19) 0.0022(17) -0.0014(15) 0.0021(17) C10 0.044(2) 0.040(3) 0.027(2) -0.0007(19) 0.0029(18) -0.003(2) C11 0.057(3) 0.053(3) 0.028(2) 0.007(2) 0.005(2) 0.003(2) C12 0.061(3) 0.047(3) 0.042(3) 0.005(2) 0.001(2) 0.008(2) C13 0.052(3) 0.046(3) 0.045(3) -0.001(2) 0.010(2) 0.000(2) C14 0.045(2) 0.048(3) 0.028(2) -0.001(2) 0.0042(19) -0.008(2) N15 0.0441(19) 0.044(2) 0.0233(18) 0.0012(16) 0.0059(15) -0.0025(16) N16 0.052(2) 0.044(2) 0.031(2) 0.0001(17) 0.0108(16) -0.0010(17) C17 0.047(2) 0.043(3) 0.035(3) -0.006(2) 0.011(2) -0.008(2) O18 0.077(2) 0.046(2) 0.047(2) -0.0059(16) 0.0166(16) 0.0017(17) C19 0.040(2) 0.055(3) 0.031(2) -0.009(2) 0.0131(19) -0.012(2) C20 0.058(3) 0.050(3) 0.040(3) -0.005(2) 0.020(2) -0.013(2) C21 0.051(3) 0.070(4) 0.034(3) -0.014(2) 0.018(2) -0.016(2) C22 0.047(3) 0.065(3) 0.032(3) -0.003(2) 0.011(2) -0.012(2) C23 0.039(2) 0.062(3) 0.029(2) -0.003(2) 0.0053(19) -0.012(2) N24 0.045(2) 0.049(2) 0.0257(19) -0.0027(17) 0.0067(15) -0.0072(17) O25 0.063(6) 0.072(5) 0.029(3) -0.014(3) 0.018(4) -0.003(4) C26 0.080(5) 0.067(6) 0.040(5) -0.012(4) 0.025(4) -0.012(5) C27 0.075(5) 0.071(6) 0.045(4) -0.017(4) 0.023(4) -0.017(4) C28 0.092(5) 0.095(6) 0.063(5) 0.001(4) 0.035(4) 0.008(4) C29 0.132(10) 0.150(12) 0.057(6) 0.010(7) 0.040(6) 0.030(9) O25B 0.050(10) 0.054(9) 0.040(9) 0.004(6) 0.000(6) 0.011(6) C26B 0.062(10) 0.053(9) 0.047(9) 0.001(6) 0.014(8) -0.003(8) C27B 0.066(10) 0.052(9) 0.056(9) 0.003(7) 0.017(7) -0.001(7) C28B 0.127(15) 0.079(11) 0.090(14) -0.036(10) 0.028(12) -0.043(11) C29B 0.105(16) 0.089(15) 0.058(11) 0.003(10) 0.042(11) -0.005(13) C30 0.048(3) 0.069(3) 0.027(3) -0.002(2) 0.0073(19) -0.008(2) O31 0.090(2) 0.078(2) 0.0210(17) 0.0063(16) 0.0091(16) 0.0074(19) N32 0.051(2) 0.057(3) 0.0219(19) 0.0022(17) 0.0070(15) -0.0037(18) C33 0.043(2) 0.055(3) 0.028(2) 0.003(2) 0.0085(19) -0.006(2) N34 0.055(2) 0.049(2) 0.027(2) -0.0006(17) 0.0069(16) -0.0053(18) C35 0.057(3) 0.059(3) 0.037(3) -0.003(2) 0.009(2) -0.004(2) C36 0.066(3) 0.049(3) 0.054(3) 0.007(3) 0.016(2) -0.004(2) C37 0.069(3) 0.057(3) 0.042(3) 0.016(2) 0.014(2) 0.004(3) C38 0.060(3) 0.069(4) 0.029(2) 0.011(2) 0.013(2) 0.003(2) C42 0.061(3) 0.052(3) 0.030(2) -0.004(2) 0.000(2) 0.004(2) C43 0.070(3) 0.054(3) 0.040(3) -0.004(2) 0.003(2) 0.004(2) C44 0.069(3) 0.053(3) 0.044(3) 0.004(2) 0.002(2) 0.010(3) C45 0.072(3) 0.054(3) 0.025(2) 0.002(2) 0.003(2) -0.006(2) C46 0.062(3) 0.049(3) 0.027(2) -0.001(2) 0.006(2) -0.004(2) C47 0.057(3) 0.050(3) 0.023(2) 0.000(2) 0.012(2) -0.004(2) O48 0.0524(17) 0.058(2) 0.0305(17) -0.0065(14) 0.0018(14) -0.0044(14) N49 0.052(2) 0.054(2) 0.0236(19) -0.0037(17) 0.0040(16) -0.0001(18) C50 0.040(2) 0.047(3) 0.029(2) -0.007(2) 0.0059(18) -0.006(2) C51 0.050(3) 0.053(3) 0.031(2) -0.010(2) 0.010(2) -0.008(2) C52 0.061(3) 0.053(3) 0.035(3) 0.001(2) 0.003(2) -0.010(2) C53 0.046(3) 0.055(3) 0.049(3) -0.007(2) 0.008(2) -0.002(2) C54 0.046(2) 0.054(3) 0.030(2) -0.008(2) 0.0103(19) -0.008(2) N55 0.049(2) 0.053(2) 0.0279(19) -0.0091(17) 0.0113(16) -0.0094(18) N56 0.051(2) 0.056(3) 0.035(2) -0.0082(18) 0.0110(17) -0.0041(18) C57 0.045(3) 0.064(4) 0.051(3) -0.017(3) 0.014(2) -0.007(2) O58 0.074(2) 0.068(3) 0.061(2) -0.016(2) 0.0151(18) 0.0099(19) C59 0.038(2) 0.077(4) 0.045(3) -0.024(3) 0.009(2) -0.010(2) C60 0.043(3) 0.081(4) 0.061(3) -0.033(3) 0.008(2) -0.010(2) C61 0.048(3) 0.100(5) 0.063(4) -0.049(4) 0.015(3) -0.001(3) C62 0.040(3) 0.122(5) 0.051(3) -0.042(4) 0.016(2) -0.019(3) C63 0.041(3) 0.093(4) 0.039(3) -0.023(3) 0.013(2) -0.022(3) N64 0.044(2) 0.079(3) 0.034(2) -0.022(2) 0.0154(17) -0.019(2) O65 0.060(3) 0.065(4) 0.031(3) -0.015(3) 0.018(3) -0.006(4) C66 0.067(5) 0.064(5) 0.051(5) -0.006(4) 0.015(4) 0.003(4) C67 0.107(6) 0.079(6) 0.063(6) -0.015(5) 0.028(5) 0.014(5) C68 0.148(8) 0.083(7) 0.068(7) -0.021(5) 0.013(5) -0.008(6) C69 0.136(8) 0.077(6) 0.087(7) 0.004(5) 0.046(6) 0.024(6) O65B 0.076(7) 0.067(6) 0.039(6) 0.002(5) 0.024(5) -0.006(6) C66B 0.067(9) 0.061(7) 0.061(9) -0.009(6) 0.011(7) 0.003(8) C67B 0.086(9) 0.077(7) 0.069(8) -0.019(6) 0.011(7) 0.014(7) C68B 0.077(10) 0.096(12) 0.079(10) -0.028(8) 0.009(7) -0.009(9) C69B 0.088(12) 0.076(8) 0.072(11) -0.029(8) 0.016(9) -0.005(10) C70 0.053(3) 0.107(5) 0.037(3) -0.023(3) 0.025(2) -0.036(3) O71 0.103(3) 0.128(4) 0.032(2) -0.021(2) 0.0321(19) -0.045(2) N72 0.060(2) 0.081(3) 0.023(2) -0.007(2) 0.0137(17) -0.019(2) C73 0.043(3) 0.098(4) 0.026(3) 0.000(3) 0.008(2) -0.031(3) N74 0.053(2) 0.081(3) 0.032(2) 0.007(2) 0.0113(18) -0.008(2) C75 0.053(3) 0.095(5) 0.042(3) 0.012(3) 0.009(2) -0.004(3) C76 0.056(3) 0.103(5) 0.061(4) 0.037(4) 0.005(3) 0.001(3) C77 0.056(3) 0.133(6) 0.031(3) 0.019(4) -0.003(2) -0.027(3) C78 0.069(3) 0.107(5) 0.027(3) 0.002(3) 0.002(2) -0.038(3) Fe01 0.0569(4) 0.0529(4) 0.0257(3) 0.0022(3) 0.0092(3) 0.0040(3) C102 0.080(3) 0.064(3) 0.030(3) -0.007(2) 0.015(2) 0.004(3) C103 0.078(3) 0.080(4) 0.026(3) 0.004(2) 0.001(2) 0.006(3) C104 0.060(3) 0.063(3) 0.037(3) 0.000(2) 0.002(2) 0.012(2) C105 0.051(3) 0.065(3) 0.027(2) -0.004(2) 0.002(2) 0.005(2) C106 0.061(3) 0.052(3) 0.025(2) -0.005(2) 0.006(2) -0.004(2) C107 0.070(3) 0.053(3) 0.036(3) -0.008(2) 0.012(2) -0.002(2) O108 0.121(3) 0.060(2) 0.043(2) -0.0095(18) 0.024(2) 0.018(2) N109 0.060(2) 0.045(2) 0.029(2) -0.0052(17) 0.0118(17) 0.0048(18) C110 0.045(2) 0.038(3) 0.036(3) -0.005(2) 0.0101(19) -0.002(2) C111 0.070(3) 0.045(3) 0.038(3) -0.011(2) 0.010(2) -0.003(2) C112 0.075(3) 0.041(3) 0.051(3) -0.009(2) 0.011(2) 0.011(2) C113 0.062(3) 0.037(3) 0.044(3) -0.004(2) 0.010(2) 0.004(2) C114 0.041(2) 0.041(3) 0.036(2) -0.007(2) 0.0122(19) -0.0074(19) N115 0.0437(19) 0.039(2) 0.0268(19) -0.0022(16) 0.0054(15) 0.0005(16) N116 0.056(2) 0.033(2) 0.033(2) -0.0008(16) 0.0066(16) 0.0067(16) C117 0.041(2) 0.037(3) 0.037(3) 0.002(2) -0.0002(19) -0.005(2) O118 0.068(2) 0.045(2) 0.0395(18) 0.0021(15) 0.0025(15) 0.0060(16) C119 0.036(2) 0.044(3) 0.029(2) -0.001(2) -0.0003(17) -0.0027(19) C120 0.048(2) 0.039(3) 0.033(2) 0.005(2) -0.0032(19) -0.0024(19) C121 0.043(2) 0.053(3) 0.026(2) 0.003(2) 0.0001(18) -0.009(2) C122 0.041(2) 0.046(3) 0.029(2) 0.002(2) 0.0053(18) -0.006(2) C123 0.036(2) 0.044(3) 0.025(2) 0.001(2) 0.0009(17) -0.0062(18) N124 0.0357(18) 0.042(2) 0.0269(18) -0.0007(16) 0.0010(14) -0.0029(15) O125 0.0665(19) 0.0516(19) 0.0255(16) 0.0070(14) -0.0004(14) -0.0060(15) C126 0.061(3) 0.063(3) 0.027(2) 0.003(2) 0.003(2) -0.006(2) C127 0.066(3) 0.078(4) 0.034(3) 0.015(3) -0.004(2) -0.009(3) C128 0.079(4) 0.097(5) 0.054(3) 0.018(3) -0.011(3) -0.001(3) C129 0.113(5) 0.101(5) 0.029(3) 0.008(3) 0.006(3) 0.000(4) C130 0.038(2) 0.050(3) 0.028(2) 0.003(2) 0.0020(18) -0.001(2) O131 0.073(2) 0.050(2) 0.0282(16) -0.0072(15) 0.0088(15) 0.0104(16) N132 0.050(2) 0.039(2) 0.0231(18) -0.0037(16) 0.0047(15) 0.0013(16) C133 0.044(2) 0.038(3) 0.031(2) -0.002(2) 0.0023(18) 0.0020(19) N134 0.067(2) 0.047(2) 0.029(2) 0.0045(18) 0.0077(17) 0.0081(18) C135 0.095(4) 0.058(4) 0.037(3) 0.008(3) 0.008(3) 0.015(3) C136 0.109(4) 0.054(4) 0.042(3) 0.010(3) 0.000(3) 0.011(3) C137 0.070(3) 0.043(3) 0.057(3) -0.002(3) -0.003(3) 0.010(2) C138 0.055(3) 0.047(3) 0.034(2) -0.004(2) -0.002(2) 0.004(2) C142 0.062(3) 0.060(3) 0.038(3) 0.014(2) 0.013(2) 0.008(2) C143 0.061(3) 0.048(3) 0.050(3) 0.012(2) 0.011(2) 0.014(2) C144 0.057(3) 0.055(3) 0.043(3) 0.000(2) 0.011(2) 0.008(2) C145 0.051(3) 0.049(3) 0.031(2) -0.003(2) 0.006(2) 0.001(2) C146 0.051(2) 0.044(3) 0.030(2) 0.006(2) 0.0111(19) 0.001(2) C147 0.046(2) 0.045(3) 0.032(2) 0.006(2) 0.009(2) -0.004(2) O148 0.066(2) 0.064(2) 0.0342(17) 0.0106(15) 0.0237(15) 0.0119(16) N149 0.0467(19) 0.047(2) 0.0256(19) 0.0017(16) 0.0085(15) 0.0072(17) C150 0.039(2) 0.039(3) 0.033(2) -0.003(2) 0.0023(18) 0.0009(19) C151 0.060(3) 0.060(3) 0.025(2) -0.007(2) 0.009(2) 0.006(2) C152 0.071(3) 0.060(3) 0.033(3) -0.011(2) 0.011(2) 0.017(3) C153 0.056(3) 0.054(3) 0.033(3) -0.004(2) 0.004(2) 0.017(2) C154 0.039(2) 0.046(3) 0.024(2) -0.0052(19) 0.0047(18) 0.000(2) N155 0.0426(19) 0.040(2) 0.0244(18) -0.0025(16) 0.0063(15) -0.0006(16) N156 0.0466(19) 0.042(2) 0.0247(18) -0.0098(16) 0.0012(15) 0.0040(16) C157 0.040(2) 0.044(3) 0.031(2) -0.004(2) -0.0022(18) 0.001(2) O158 0.069(2) 0.049(2) 0.0391(18) -0.0073(16) 0.0071(15) 0.0148(16) C159 0.036(2) 0.045(3) 0.032(2) -0.007(2) 0.0035(18) 0.0021(19) C160 0.041(2) 0.042(3) 0.036(3) -0.004(2) -0.0007(19) 0.0047(19) C161 0.048(2) 0.049(3) 0.033(3) 0.006(2) -0.0001(19) 0.004(2) C162 0.042(2) 0.053(3) 0.028(2) 0.002(2) -0.0030(18) 0.003(2) C163 0.032(2) 0.048(3) 0.029(2) -0.002(2) 0.0035(17) 0.0007(19) N164 0.0363(18) 0.045(2) 0.0267(19) -0.0022(16) 0.0025(14) -0.0007(15) O165 0.071(2) 0.048(2) 0.0399(18) 0.0068(15) 0.0056(15) 0.0127(16) C166 0.066(3) 0.051(3) 0.052(3) 0.001(2) 0.010(2) 0.003(2) C167 0.066(3) 0.054(3) 0.064(3) 0.016(3) 0.019(3) 0.002(3) C168 0.089(4) 0.070(4) 0.063(4) 0.028(3) 0.002(3) 0.007(3) C169 0.116(5) 0.045(3) 0.097(5) 0.022(3) 0.039(4) 0.012(3) C170 0.033(2) 0.049(3) 0.027(2) -0.003(2) 0.0020(17) -0.0031(19) O171 0.0520(17) 0.0507(19) 0.0238(16) -0.0035(13) 0.0007(13) 0.0041(14) N172 0.0431(19) 0.045(2) 0.0211(18) -0.0038(16) 0.0050(14) 0.0007(16) C173 0.039(2) 0.042(3) 0.028(2) -0.004(2) 0.0036(18) 0.0000(19) N174 0.044(2) 0.046(2) 0.028(2) -0.0037(17) 0.0040(15) -0.0028(17) C175 0.052(3) 0.043(3) 0.037(3) 0.003(2) 0.003(2) 0.000(2) C176 0.055(3) 0.039(3) 0.046(3) -0.007(2) 0.014(2) 0.000(2) C177 0.058(3) 0.046(3) 0.038(3) -0.008(2) 0.019(2) -0.004(2) C178 0.055(3) 0.045(3) 0.026(2) -0.002(2) 0.0124(19) -0.001(2) O201 0.133(11) 0.110(8) 0.116(8) 0.004(6) 0.020(7) -0.005(7) C202 0.104(11) 0.095(9) 0.100(9) 0.002(7) 0.023(8) -0.001(8) C203 0.128(12) 0.108(11) 0.121(10) 0.010(8) 0.008(8) -0.013(9) C204 0.115(12) 0.103(9) 0.098(10) 0.008(7) 0.027(8) -0.003(8) C205 0.107(12) 0.095(10) 0.117(9) 0.006(7) 0.017(8) 0.001(8) O301 0.160(8) 0.066(4) 0.092(5) 0.009(3) 0.034(5) 0.002(4) C302 0.131(8) 0.078(5) 0.090(6) 0.019(4) 0.022(6) -0.012(6) C303 0.098(7) 0.121(7) 0.088(6) 0.003(5) 0.038(5) -0.011(6) C304 0.103(7) 0.078(6) 0.111(7) 0.000(5) 0.015(6) 0.002(5) C305 0.126(9) 0.071(5) 0.107(7) 0.018(5) 0.014(7) -0.010(6) O206 0.096(6) 0.103(6) 0.069(5) 0.001(4) 0.006(4) -0.024(5) C207 0.084(8) 0.050(5) 0.060(7) -0.009(5) 0.010(5) 0.008(5) C208 0.094(7) 0.073(6) 0.069(7) -0.004(5) -0.010(5) -0.012(6) C209 0.038(5) 0.044(5) 0.068(6) 0.007(4) 0.004(4) 0.007(4) C210 0.044(5) 0.050(5) 0.089(8) -0.012(5) 0.001(5) 0.011(4) O306 0.180(10) 0.090(6) 0.108(7) 0.004(5) 0.020(7) 0.010(6) C307 0.106(9) 0.100(7) 0.094(7) -0.016(6) 0.005(7) -0.011(7) C308 0.124(11) 0.097(7) 0.113(10) 0.001(6) -0.002(8) -0.024(8) C309 0.168(13) 0.145(10) 0.112(8) -0.003(6) 0.016(8) -0.016(9) C310 0.175(12) 0.106(8) 0.131(9) -0.028(7) 0.040(8) 0.016(8) O211 0.106(6) 0.093(7) 0.104(6) 0.017(5) -0.024(5) -0.005(5) C212 0.116(8) 0.139(10) 0.144(10) 0.010(8) 0.013(7) 0.031(7) C213 0.081(7) 0.077(8) 0.083(6) -0.009(5) 0.011(5) -0.009(6) C214 0.100(7) 0.077(7) 0.068(7) 0.007(6) 0.010(5) 0.008(5) C215 0.107(7) 0.082(7) 0.061(6) -0.003(5) -0.002(5) -0.008(6) O311 0.106(7) 0.114(8) 0.094(6) -0.033(6) 0.001(5) 0.033(6) C312 0.094(7) 0.095(9) 0.074(7) -0.004(7) 0.017(6) 0.012(6) C313 0.096(8) 0.097(9) 0.081(7) -0.004(7) 0.002(6) 0.006(7) C314 0.092(9) 0.085(9) 0.101(7) 0.006(7) 0.013(7) -0.005(7) C315 0.114(8) 0.115(11) 0.110(9) -0.011(8) 0.010(7) 0.022(7) O501 0.074(2) 0.053(2) 0.0362(19) -0.0136(16) -0.0070(15) 0.0054(17) O502 0.066(2) 0.048(2) 0.052(2) -0.0086(18) -0.0049(17) 0.0027(16) O503 0.077(2) 0.064(2) 0.0339(18) 0.0084(16) 0.0233(16) 0.0172(18) O504 0.098(3) 0.081(3) 0.0326(18) 0.0023(17) 0.0258(17) 0.014(2) O505 0.074(2) 0.052(2) 0.0299(17) 0.0043(15) -0.0008(16) -0.0029(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 C3 C2 C6 108.2(4) . . ? C3 C2 H2 125.9 . . ? C6 C2 H2 125.9 . . ? C4 C3 C2 108.0(4) . . ? C4 C3 H3 126.0 . . ? C2 C3 H3 126.0 . . ? C5 C4 C3 108.7(4) . . ? C5 C4 H4 125.6 . . ? C3 C4 H4 125.6 . . ? C4 C5 C6 107.8(4) . . ? C4 C5 H5 126.1 . . ? C6 C5 H5 126.1 . . ? C2 C6 C5 107.3(4) . . ? C2 C6 C7 124.9(4) . . ? C5 C6 C7 127.8(4) . . ? O8 C7 N9 122.2(4) . . ? O8 C7 C6 122.7(4) . . ? N9 C7 C6 115.1(3) . . ? C7 N9 C10 128.0(3) . . ? C7 N9 H9 116.0 . . ? C10 N9 H9 116.0 . . ? N15 C10 C11 122.7(4) . . ? N15 C10 N9 113.3(3) . . ? C11 C10 N9 124.0(4) . . ? C12 C11 C10 118.2(4) . . ? C12 C11 H11 120.9 . . ? C10 C11 H11 120.9 . . ? C11 C12 C13 120.6(4) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C14 C13 C12 117.2(4) . . ? C14 C13 H13 121.4 . . ? C12 C13 H13 121.4 . . ? N15 C14 C13 123.6(4) . . ? N15 C14 N16 112.8(4) . . ? C13 C14 N16 123.5(4) . . ? C14 N15 C10 117.7(3) . . ? C17 N16 C14 129.7(4) . . ? C17 N16 H16 115.1 . . ? C14 N16 H16 115.1 . . ? O18 C17 N16 125.2(4) . . ? O18 C17 C19 122.7(4) . . ? N16 C17 C19 112.1(4) . . ? N24 C19 C20 123.9(4) . . ? N24 C19 C17 116.9(4) . . ? C20 C19 C17 119.2(4) . . ? C19 C20 C21 118.0(4) . . ? C19 C20 H20 121.0 . . ? C21 C20 H20 121.0 . . ? C22 C21 O25 127.7(6) . . ? C22 C21 O25B 115.9(12) . . ? C22 C21 C20 119.4(4) . . ? O25 C21 C20 112.8(6) . . ? O25B C21 C20 124.5(12) . . ? C21 C22 C23 118.3(4) . . ? C21 C22 H22 120.8 . . ? C23 C22 H22 120.8 . . ? N24 C23 C22 123.6(4) . . ? N24 C23 C30 118.1(4) . . ? C22 C23 C30 118.4(4) . . ? C23 N24 C19 116.8(4) . . ? C21 O25 C26 115.7(8) . . ? O25 C26 C27 108.8(6) . . ? O25 C26 H26A 109.9 . . ? C27 C26 H26A 109.9 . . ? O25 C26 H26B 109.9 . . ? C27 C26 H26B 109.9 . . ? H26A C26 H26B 108.3 . . ? C28 C27 C26 111.5(8) . . ? C28 C27 C29 110.3(7) . . ? C26 C27 C29 109.2(7) . . ? C28 C27 H27 108.6 . . ? C26 C27 H27 108.6 . . ? C29 C27 H27 108.6 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C21 O25B C26B 117.4(19) . . ? O25B C26B C27B 108.6(10) . . ? O25B C26B H26C 110.0 . . ? C27B C26B H26C 110.0 . . ? O25B C26B H26D 110.0 . . ? C27B C26B H26D 110.0 . . ? H26C C26B H26D 108.4 . . ? C28B C27B C26B 110.9(12) . . ? C28B C27B C29B 109.8(11) . . ? C26B C27B C29B 108.9(11) . . ? C28B C27B H27B 109.1 . . ? C26B C27B H27B 109.1 . . ? C29B C27B H27B 109.1 . . ? C27B C28B H28D 109.5 . . ? C27B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C27B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C27B C29B H29D 109.5 . . ? C27B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C27B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? O31 C30 N32 124.7(5) . . ? O31 C30 C23 121.5(4) . . ? N32 C30 C23 113.8(4) . . ? C30 N32 C33 128.4(4) . . ? C30 N32 H32 115.8 . . ? C33 N32 H32 115.8 . . ? N34 C33 C38 123.1(4) . . ? N34 C33 N32 112.9(4) . . ? C38 C33 N32 124.0(4) . . ? C35 N34 C33 116.6(4) . . ? N34 C35 C36 124.8(4) . . ? N34 C35 H35 117.6 . . ? C36 C35 H35 117.6 . . ? C35 C36 C37 116.7(5) . . ? C35 C36 H36 121.7 . . ? C37 C36 H36 121.7 . . ? C38 C37 C36 120.7(4) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C33 118.2(4) . . ? C37 C38 H38 120.9 . . ? C33 C38 H38 120.9 . . ? C43 C42 C46 108.0(4) . . ? C43 C42 H42 126.0 . . ? C46 C42 H42 126.0 . . ? C44 C43 C42 108.6(4) . . ? C44 C43 H43 125.7 . . ? C42 C43 H43 125.7 . . ? C43 C44 C45 108.4(4) . . ? C43 C44 H44 125.8 . . ? C45 C44 H44 125.8 . . ? C44 C45 C46 107.9(4) . . ? C44 C45 H45 126.0 . . ? C46 C45 H45 126.0 . . ? C42 C46 C45 107.1(4) . . ? C42 C46 C47 122.4(4) . . ? C45 C46 C47 130.4(4) . . ? O48 C47 N49 121.5(4) . . ? O48 C47 C46 121.8(4) . . ? N49 C47 C46 116.7(4) . . ? C47 N49 C50 125.9(3) . . ? C47 N49 H49 117.0 . . ? C50 N49 H49 117.0 . . ? N55 C50 N49 114.2(4) . . ? N55 C50 C51 122.1(4) . . ? N49 C50 C51 123.7(4) . . ? C52 C51 C50 117.8(4) . . ? C52 C51 H51 121.1 . . ? C50 C51 H51 121.1 . . ? C51 C52 C53 121.2(4) . . ? C51 C52 H52 119.4 . . ? C53 C52 H52 119.4 . . ? C54 C53 C52 117.2(4) . . ? C54 C53 H53 121.4 . . ? C52 C53 H53 121.4 . . ? N55 C54 C53 122.8(4) . . ? N55 C54 N56 113.6(4) . . ? C53 C54 N56 123.5(4) . . ? C50 N55 C54 118.9(4) . . ? C57 N56 C54 127.5(4) . . ? C57 N56 H56 116.2 . . ? C54 N56 H56 116.2 . . ? O58 C57 N56 125.2(4) . . ? O58 C57 C59 121.1(5) . . ? N56 C57 C59 113.7(5) . . ? N64 C59 C60 125.2(5) . . ? N64 C59 C57 117.0(4) . . ? C60 C59 C57 117.8(5) . . ? C61 C60 C59 117.4(5) . . ? C61 C60 H60 121.3 . . ? C59 C60 H60 121.3 . . ? O65B C61 C60 143.7(8) . . ? O65B C61 C62 95.9(7) . . ? C60 C61 C62 119.4(5) . . ? C60 C61 O65 118.0(6) . . ? C62 C61 O65 122.5(6) . . ? C61 C62 C63 118.2(5) . . ? C61 C62 H62 120.9 . . ? C63 C62 H62 120.9 . . ? N64 C63 C62 123.3(6) . . ? N64 C63 C70 116.7(5) . . ? C62 C63 C70 120.0(5) . . ? C59 N64 C63 116.4(4) . . ? C61 O65 C66 121.5(6) . . ? O65 C66 C67 111.0(6) . . ? O65 C66 H66A 109.4 . . ? C67 C66 H66A 109.4 . . ? O65 C66 H66B 109.4 . . ? C67 C66 H66B 109.4 . . ? H66A C66 H66B 108.0 . . ? C68 C67 C66 111.2(7) . . ? C68 C67 C69 110.0(8) . . ? C66 C67 C69 108.3(7) . . ? C68 C67 H67 109.1 . . ? C66 C67 H67 109.1 . . ? C69 C67 H67 109.1 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C61 O65B C66B 99.0(9) . . ? O65B C66B C67B 108.4(9) . . ? O65B C66B H66C 110.0 . . ? C67B C66B H66C 110.0 . . ? O65B C66B H66D 110.0 . . ? C67B C66B H66D 110.0 . . ? H66C C66B H66D 108.4 . . ? C68B C67B C66B 113.6(10) . . ? C68B C67B C69B 113.5(10) . . ? C66B C67B C69B 108.3(10) . . ? C68B C67B H67B 107.0 . . ? C66B C67B H67B 107.0 . . ? C69B C67B H67B 107.0 . . ? C67B C68B H68D 109.5 . . ? C67B C68B H68E 109.5 . . ? H68D C68B H68E 109.5 . . ? C67B C68B H68F 109.5 . . ? H68D C68B H68F 109.5 . . ? H68E C68B H68F 109.5 . . ? C67B C69B H69D 109.5 . . ? C67B C69B H69E 109.5 . . ? H69D C69B H69E 109.5 . . ? C67B C69B H69F 109.5 . . ? H69D C69B H69F 109.5 . . ? H69E C69B H69F 109.5 . . ? O71 C70 N72 124.0(6) . . ? O71 C70 C63 121.4(5) . . ? N72 C70 C63 114.6(4) . . ? C70 N72 C73 129.5(4) . . ? C70 N72 H72 115.3 . . ? C73 N72 H72 115.3 . . ? N74 C73 N72 113.2(4) . . ? N74 C73 C78 122.0(6) . . ? N72 C73 C78 124.8(5) . . ? C75 N74 C73 118.2(4) . . ? N74 C75 C76 122.9(5) . . ? N74 C75 H75 118.5 . . ? C76 C75 H75 118.5 . . ? C77 C76 C75 117.6(6) . . ? C77 C76 H76 121.2 . . ? C75 C76 H76 121.2 . . ? C78 C77 C76 120.6(5) . . ? C78 C77 H77 119.7 . . ? C76 C77 H77 119.7 . . ? C77 C78 C73 118.5(6) . . ? C77 C78 H78 120.7 . . ? C73 C78 H78 120.7 . . ? C103 C102 C106 108.3(4) . . ? C103 C102 H102 125.9 . . ? C106 C102 H102 125.9 . . ? C102 C103 C104 108.7(4) . . ? C102 C103 H103 125.6 . . ? C104 C103 H103 125.6 . . ? C103 C104 C105 107.5(4) . . ? C103 C104 H104 126.3 . . ? C105 C104 H104 126.3 . . ? C106 C105 C104 108.3(4) . . ? C106 C105 H105 125.8 . . ? C104 C105 H105 125.8 . . ? C105 C106 C102 107.2(4) . . ? C105 C106 C107 130.2(4) . . ? C102 C106 C107 122.6(4) . . ? O108 C107 N109 123.0(4) . . ? O108 C107 C106 121.3(4) . . ? N109 C107 C106 115.7(4) . . ? C107 N109 C110 127.1(4) . . ? C107 N109 H109 116.4 . . ? C110 N109 H109 116.4 . . ? N115 C110 C111 122.8(4) . . ? N115 C110 N109 112.8(3) . . ? C111 C110 N109 124.4(4) . . ? C112 C111 C110 117.5(4) . . ? C112 C111 H111 121.2 . . ? C110 C111 H111 121.2 . . ? C111 C112 C113 121.4(4) . . ? C111 C112 H112 119.3 . . ? C113 C112 H112 119.3 . . ? C114 C113 C112 116.2(4) . . ? C114 C113 H113 121.9 . . ? C112 C113 H113 121.9 . . ? N115 C114 C113 124.5(4) . . ? N115 C114 N116 112.6(4) . . ? C113 C114 N116 122.9(4) . . ? C110 N115 C114 117.5(3) . . ? C117 N116 C114 129.4(4) . . ? C117 N116 H116 115.3 . . ? C114 N116 H116 115.3 . . ? O118 C117 N116 125.9(4) . . ? O118 C117 C119 121.1(4) . . ? N116 C117 C119 113.0(4) . . ? N124 C119 C120 123.2(4) . . ? N124 C119 C117 117.6(3) . . ? C120 C119 C117 119.2(4) . . ? C121 C120 C119 118.5(4) . . ? C121 C120 H120 120.7 . . ? C119 C120 H120 120.7 . . ? O125 C121 C120 115.5(4) . . ? O125 C121 C122 124.9(4) . . ? C120 C121 C122 119.6(4) . . ? C121 C122 C123 117.5(4) . . ? C121 C122 H122 121.3 . . ? C123 C122 H122 121.3 . . ? N124 C123 C122 124.2(4) . . ? N124 C123 C130 117.9(3) . . ? C122 C123 C130 117.9(4) . . ? C123 N124 C119 117.0(3) . . ? C121 O125 C126 117.3(3) . . ? O125 C126 C127 108.4(4) . . ? O125 C126 H12A 110.0 . . ? C127 C126 H12A 110.0 . . ? O125 C126 H12B 110.0 . . ? C127 C126 H12B 110.0 . . ? H12A C126 H12B 108.4 . . ? C128 C127 C126 112.3(4) . . ? C128 C127 C129 111.5(4) . . ? C126 C127 C129 107.8(4) . . ? C128 C127 H127 108.4 . . ? C126 C127 H127 108.4 . . ? C129 C127 H127 108.4 . . ? C127 C128 H12C 109.5 . . ? C127 C128 H12D 109.5 . . ? H12C C128 H12D 109.5 . . ? C127 C128 H12E 109.5 . . ? H12C C128 H12E 109.5 . . ? H12D C128 H12E 109.5 . . ? C127 C129 H12F 109.5 . . ? C127 C129 H12G 109.5 . . ? H12F C129 H12G 109.5 . . ? C127 C129 H12H 109.5 . . ? H12F C129 H12H 109.5 . . ? H12G C129 H12H 109.5 . . ? O131 C130 N132 124.9(4) . . ? O131 C130 C123 122.3(4) . . ? N132 C130 C123 112.8(4) . . ? C130 N132 C133 129.4(4) . . ? C130 N132 H132 115.3 . . ? C133 N132 H132 115.3 . . ? N134 C133 N132 113.1(4) . . ? N134 C133 C138 123.2(4) . . ? N132 C133 C138 123.7(4) . . ? C133 N134 C135 117.1(4) . . ? N134 C135 C136 123.3(5) . . ? N134 C135 H135 118.3 . . ? C136 C135 H135 118.3 . . ? C135 C136 C137 119.6(5) . . ? C135 C136 H136 120.2 . . ? C137 C136 H136 120.2 . . ? C136 C137 C138 118.5(5) . . ? C136 C137 H137 120.7 . . ? C138 C137 H137 120.7 . . ? C137 C138 C133 118.2(4) . . ? C137 C138 H138 120.9 . . ? C133 C138 H138 120.9 . . ? C143 C142 C146 108.1(4) . . ? C143 C142 H142 126.0 . . ? C146 C142 H142 126.0 . . ? C144 C143 C142 108.0(4) . . ? C144 C143 H143 126.0 . . ? C142 C143 H143 126.0 . . ? C145 C144 C143 108.9(4) . . ? C145 C144 H144 125.6 . . ? C143 C144 H144 125.6 . . ? C144 C145 C146 108.2(4) . . ? C144 C145 H145 125.9 . . ? C146 C145 H145 125.9 . . ? C145 C146 C142 106.8(4) . . ? C145 C146 C147 129.4(4) . . ? C142 C146 C147 123.7(4) . . ? O148 C147 N149 122.6(4) . . ? O148 C147 C146 121.8(4) . . ? N149 C147 C146 115.4(4) . . ? C147 N149 C150 127.8(4) . . ? C147 N149 H149 116.1 . . ? C150 N149 H149 116.1 . . ? N155 C150 C151 123.4(4) . . ? N155 C150 N149 112.8(3) . . ? C151 C150 N149 123.7(4) . . ? C152 C151 C150 116.8(4) . . ? C152 C151 H151 121.6 . . ? C150 C151 H151 121.6 . . ? C151 C152 C153 121.4(4) . . ? C151 C152 H152 119.3 . . ? C153 C152 H152 119.3 . . ? C152 C153 C154 117.3(4) . . ? C152 C153 H153 121.3 . . ? C154 C153 H153 121.3 . . ? N155 C154 C153 123.0(4) . . ? N155 C154 N156 113.7(3) . . ? C153 C154 N156 123.2(4) . . ? C150 N155 C154 118.0(3) . . ? C157 N156 C154 125.3(3) . . ? C157 N156 H156 117.4 . . ? C154 N156 H156 117.4 . . ? O158 C157 N156 125.8(4) . . ? O158 C157 C159 119.5(4) . . ? N156 C157 C159 114.7(4) . . ? N164 C159 C160 125.2(4) . . ? N164 C159 C157 117.5(4) . . ? C160 C159 C157 117.3(4) . . ? C159 C160 C161 117.8(4) . . ? C159 C160 H160 121.1 . . ? C161 C160 H160 121.1 . . ? O165 C161 C162 116.3(4) . . ? O165 C161 C160 125.1(4) . . ? C162 C161 C160 118.6(4) . . ? C163 C162 C161 119.3(4) . . ? C163 C162 H162 120.4 . . ? C161 C162 H162 120.4 . . ? N164 C163 C162 123.4(4) . . ? N164 C163 C170 117.2(4) . . ? C162 C163 C170 119.3(4) . . ? C159 N164 C163 115.6(3) . . ? C161 O165 C166 117.8(3) . . ? O165 C166 C167 109.3(4) . . ? O165 C166 H16A 109.8 . . ? C167 C166 H16A 109.8 . . ? O165 C166 H16B 109.8 . . ? C167 C166 H16B 109.8 . . ? H16A C166 H16B 108.3 . . ? C168 C167 C169 111.6(4) . . ? C168 C167 C166 111.6(4) . . ? C169 C167 C166 108.5(4) . . ? C168 C167 H167 108.3 . . ? C169 C167 H167 108.3 . . ? C166 C167 H167 108.3 . . ? C167 C168 H16C 109.5 . . ? C167 C168 H16D 109.5 . . ? H16C C168 H16D 109.5 . . ? C167 C168 H16E 109.5 . . ? H16C C168 H16E 109.5 . . ? H16D C168 H16E 109.5 . . ? C167 C169 H16F 109.5 . . ? C167 C169 H16G 109.5 . . ? H16F C169 H16G 109.5 . . ? C167 C169 H16H 109.5 . . ? H16F C169 H16H 109.5 . . ? H16G C169 H16H 109.5 . . ? O171 C170 N172 124.3(4) . . ? O171 C170 C163 121.3(4) . . ? N172 C170 C163 114.4(3) . . ? C170 N172 C173 129.2(3) . . ? C170 N172 H172 115.4 . . ? C173 N172 H172 115.4 . . ? N174 C173 C178 123.0(4) . . ? N174 C173 N172 112.9(3) . . ? C178 C173 N172 124.0(4) . . ? C173 N174 C175 117.5(4) . . ? N174 C175 C176 123.2(4) . . ? N174 C175 H175 118.4 . . ? C176 C175 H175 118.4 . . ? C175 C176 C177 118.2(4) . . ? C175 C176 H176 120.9 . . ? C177 C176 H176 120.9 . . ? C178 C177 C176 120.2(4) . . ? C178 C177 H177 119.9 . . ? C176 C177 H177 119.9 . . ? C177 C178 C173 117.8(4) . . ? C177 C178 H178 121.1 . . ? C173 C178 H178 121.1 . . ? C202 O201 C205 107.8(8) . . ? O201 C202 C203 110.2(8) . . ? O201 C202 H20A 109.6 . . ? C203 C202 H20A 109.6 . . ? O201 C202 H20B 109.6 . . ? C203 C202 H20B 109.6 . . ? H20A C202 H20B 108.1 . . ? C204 C203 C202 103.9(8) . . ? C204 C203 H20C 111.0 . . ? C202 C203 H20C 111.0 . . ? C204 C203 H20D 111.0 . . ? C202 C203 H20D 111.0 . . ? H20C C203 H20D 109.0 . . ? C203 C204 C205 106.7(8) . . ? C203 C204 H20E 110.4 . . ? C205 C204 H20E 110.4 . . ? C203 C204 H20F 110.4 . . ? C205 C204 H20F 110.4 . . ? H20E C204 H20F 108.6 . . ? O201 C205 C204 109.1(8) . . ? O201 C205 H20G 109.9 . . ? C204 C205 H20G 109.9 . . ? O201 C205 H20H 109.9 . . ? C204 C205 H20H 109.9 . . ? H20G C205 H20H 108.3 . . ? C302 O301 C305 108.2(6) . . ? O301 C302 C303 107.3(6) . . ? O301 C302 H30A 110.3 . . ? C303 C302 H30A 110.3 . . ? O301 C302 H30B 110.3 . . ? C303 C302 H30B 110.3 . . ? H30A C302 H30B 108.5 . . ? C304 C303 C302 100.0(7) . . ? C304 C303 H30C 111.8 . . ? C302 C303 H30C 111.8 . . ? C304 C303 H30D 111.8 . . ? C302 C303 H30D 111.8 . . ? H30C C303 H30D 109.5 . . ? C303 C304 C305 102.2(7) . . ? C303 C304 H30E 111.3 . . ? C305 C304 H30E 111.3 . . ? C303 C304 H30F 111.3 . . ? C305 C304 H30F 111.3 . . ? H30E C304 H30F 109.2 . . ? O301 C305 C304 107.1(6) . . ? O301 C305 H30G 110.3 . . ? C304 C305 H30G 110.3 . . ? O301 C305 H30H 110.3 . . ? C304 C305 H30H 110.3 . . ? H30G C305 H30H 108.5 . . ? C210 O206 C207 104.6(7) . . ? O206 C207 C208 109.0(7) . . ? O206 C207 H20I 109.9 . . ? C208 C207 H20I 109.9 . . ? O206 C207 H20J 109.9 . . ? C208 C207 H20J 109.9 . . ? H20I C207 H20J 108.3 . . ? C209 C208 C207 105.0(7) . . ? C209 C208 H20K 110.8 . . ? C207 C208 H20K 110.8 . . ? C209 C208 H20L 110.8 . . ? C207 C208 H20L 110.8 . . ? H20K C208 H20L 108.8 . . ? C208 C209 C210 105.2(6) . . ? C208 C209 H20M 110.7 . . ? C210 C209 H20M 110.7 . . ? C208 C209 H20N 110.7 . . ? C210 C209 H20N 110.7 . . ? H20M C209 H20N 108.8 . . ? O206 C210 C209 106.8(7) . . ? O206 C210 H21A 110.4 . . ? C209 C210 H21A 110.4 . . ? O206 C210 H21B 110.4 . . ? C209 C210 H21B 110.4 . . ? H21A C210 H21B 108.6 . . ? C307 O306 C310 104.1(8) . . ? O306 C307 C308 109.2(8) . . ? O306 C307 H30I 109.8 . . ? C308 C307 H30I 109.8 . . ? O306 C307 H30J 109.8 . . ? C308 C307 H30J 109.8 . . ? H30I C307 H30J 108.3 . . ? C309 C308 C307 102.9(8) . . ? C309 C308 H30K 111.2 . . ? C307 C308 H30K 111.2 . . ? C309 C308 H30L 111.2 . . ? C307 C308 H30L 111.2 . . ? H30K C308 H30L 109.1 . . ? C308 C309 C310 101.1(9) . . ? C308 C309 H30M 111.5 . . ? C310 C309 H30M 111.5 . . ? C308 C309 H30N 111.5 . . ? C310 C309 H30N 111.5 . . ? H30M C309 H30N 109.4 . . ? O306 C310 C309 104.3(9) . . ? O306 C310 H31A 110.9 . . ? C309 C310 H31A 110.9 . . ? O306 C310 H31B 110.9 . . ? C309 C310 H31B 110.9 . . ? H31A C310 H31B 108.9 . . ? C212 O211 C215 106.5(7) . . ? O211 C212 C213 108.7(7) . . ? O211 C212 H21C 110.0 . . ? C213 C212 H21C 110.0 . . ? O211 C212 H21D 110.0 . . ? C213 C212 H21D 110.0 . . ? H21C C212 H21D 108.3 . . ? C214 C213 C212 104.5(7) . . ? C214 C213 H21E 110.8 . . ? C212 C213 H21E 110.8 . . ? C214 C213 H21F 110.8 . . ? C212 C213 H21F 110.8 . . ? H21E C213 H21F 108.9 . . ? C213 C214 C215 104.6(7) . . ? C213 C214 H21G 110.8 . . ? C215 C214 H21G 110.8 . . ? C213 C214 H21H 110.8 . . ? C215 C214 H21H 110.8 . . ? H21G C214 H21H 108.9 . . ? O211 C215 C214 105.2(7) . . ? O211 C215 H21I 110.7 . . ? C214 C215 H21I 110.7 . . ? O211 C215 H21J 110.7 . . ? C214 C215 H21J 110.7 . . ? H21I C215 H21J 108.8 . . ? C312 O311 C315 107.4(8) . . ? O311 C312 C313 106.8(8) . . ? O311 C312 H31C 110.4 . . ? C313 C312 H31C 110.4 . . ? O311 C312 H31D 110.4 . . ? C313 C312 H31D 110.4 . . ? H31C C312 H31D 108.6 . . ? C314 C313 C312 99.9(8) . . ? C314 C313 H31E 111.8 . . ? C312 C313 H31E 111.8 . . ? C314 C313 H31F 111.8 . . ? C312 C313 H31F 111.8 . . ? H31E C313 H31F 109.5 . . ? C313 C314 C315 103.9(8) . . ? C313 C314 H31G 111.0 . . ? C315 C314 H31G 111.0 . . ? C313 C314 H31H 111.0 . . ? C315 C314 H31H 111.0 . . ? H31G C314 H31H 109.0 . . ? O311 C315 C314 107.5(8) . . ? O311 C315 H31I 110.2 . . ? C314 C315 H31I 110.2 . . ? O311 C315 H31J 110.2 . . ? C314 C315 H31J 110.2 . . ? H31I C315 H31J 108.5 . . ? H51A O501 H51B 104.5 . . ? H52A O502 H52B 104.5 . . ? H53A O503 H53B 104.5 . . ? H54A O504 H54B 104.5 . . ? H55A O505 H55B 104.5 . . ? 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 C2 C3 1.422(6) . ? C2 C6 1.424(6) . ? C2 H2 0.9500 . ? C3 C4 1.413(6) . ? C3 H3 0.9500 . ? C4 C5 1.413(6) . ? C4 H4 0.9500 . ? C5 C6 1.438(6) . ? C5 H5 0.9500 . ? C6 C7 1.469(6) . ? C7 O8 1.226(4) . ? C7 N9 1.383(5) . ? N9 C10 1.397(5) . ? N9 H9 0.8800 . ? C10 N15 1.340(5) . ? C10 C11 1.387(6) . ? C11 C12 1.363(6) . ? C11 H11 0.9500 . ? C12 C13 1.387(6) . ? C12 H12 0.9500 . ? C13 C14 1.378(6) . ? C13 H13 0.9500 . ? C14 N15 1.336(5) . ? C14 N16 1.403(5) . ? N16 C17 1.363(5) . ? N16 H16 0.8800 . ? C17 O18 1.219(5) . ? C17 C19 1.511(6) . ? C19 N24 1.342(5) . ? C19 C20 1.376(6) . ? C20 C21 1.391(6) . ? C20 H20 0.9500 . ? C21 C22 1.368(6) . ? C21 O25 1.386(6) . ? C21 O25B 1.384(8) . ? C22 C23 1.390(6) . ? C22 H22 0.9500 . ? C23 N24 1.335(5) . ? C23 C30 1.492(6) . ? O25 C26 1.448(7) . ? C26 C27 1.505(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.492(8) . ? C27 C29 1.518(8) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? O25B C26B 1.449(9) . ? C26B C27B 1.507(9) . ? C26B H26C 0.9900 . ? C26B H26D 0.9900 . ? C27B C28B 1.493(10) . ? C27B C29B 1.522(9) . ? C27B H27B 1.0000 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C30 O31 1.214(5) . ? C30 N32 1.367(5) . ? N32 C33 1.396(5) . ? N32 H32 0.8800 . ? C33 N34 1.343(5) . ? C33 C38 1.387(6) . ? N34 C35 1.335(6) . ? C35 C36 1.381(6) . ? C35 H35 0.9500 . ? C36 C37 1.381(6) . ? C36 H36 0.9500 . ? C37 C38 1.366(6) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C42 C43 1.419(6) . ? C42 C46 1.427(6) . ? C42 H42 0.9500 . ? C43 C44 1.413(6) . ? C43 H43 0.9500 . ? C44 C45 1.411(6) . ? C44 H44 0.9500 . ? C45 C46 1.446(6) . ? C45 H45 0.9500 . ? C46 C47 1.485(6) . ? C47 O48 1.227(5) . ? C47 N49 1.376(5) . ? N49 C50 1.393(5) . ? N49 H49 0.8800 . ? C50 N55 1.343(5) . ? C50 C51 1.394(6) . ? C51 C52 1.375(6) . ? C51 H51 0.9500 . ? C52 C53 1.385(6) . ? C52 H52 0.9500 . ? C53 C54 1.385(6) . ? C53 H53 0.9500 . ? C54 N55 1.342(5) . ? C54 N56 1.402(5) . ? N56 C57 1.362(6) . ? N56 H56 0.8800 . ? C57 O58 1.217(6) . ? C57 C59 1.520(6) . ? C59 N64 1.321(6) . ? C59 C60 1.389(7) . ? C60 C61 1.383(7) . ? C60 H60 0.9500 . ? C61 O65B 1.378(8) . ? C61 C62 1.387(8) . ? C61 O65 1.401(6) . ? C62 C63 1.392(7) . ? C62 H62 0.9500 . ? C63 N64 1.352(6) . ? C63 C70 1.495(7) . ? O65 C66 1.445(7) . ? C66 C67 1.500(7) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.487(8) . ? C67 C69 1.519(8) . ? C67 H67 1.0000 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? O65B C66B 1.446(9) . ? C66B C67B 1.503(8) . ? C66B H66C 0.9900 . ? C66B H66D 0.9900 . ? C67B C68B 1.480(9) . ? C67B C69B 1.524(9) . ? C67B H67B 1.0000 . ? C68B H68D 0.9800 . ? C68B H68E 0.9800 . ? C68B H68F 0.9800 . ? C69B H69D 0.9800 . ? C69B H69E 0.9800 . ? C69B H69F 0.9800 . ? C70 O71 1.237(5) . ? C70 N72 1.351(6) . ? N72 C73 1.381(6) . ? N72 H72 0.8800 . ? C73 N74 1.344(6) . ? C73 C78 1.394(6) . ? N74 C75 1.338(6) . ? C75 C76 1.390(7) . ? C75 H75 0.9500 . ? C76 C77 1.378(8) . ? C76 H76 0.9500 . ? C77 C78 1.363(8) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C102 C103 1.408(7) . ? C102 C106 1.422(6) . ? C102 H102 0.9500 . ? C103 C104 1.411(6) . ? C103 H103 0.9500 . ? C104 C105 1.423(6) . ? C104 H104 0.9500 . ? C105 C106 1.424(6) . ? C105 H105 0.9500 . ? C106 C107 1.480(6) . ? C107 O108 1.225(5) . ? C107 N109 1.377(5) . ? N109 C110 1.412(5) . ? N109 H109 0.8800 . ? C110 N115 1.337(5) . ? C110 C111 1.389(6) . ? C111 C112 1.377(6) . ? C111 H111 0.9500 . ? C112 C113 1.381(6) . ? C112 H112 0.9500 . ? C113 C114 1.380(6) . ? C113 H113 0.9500 . ? C114 N115 1.341(5) . ? C114 N116 1.406(5) . ? N116 C117 1.359(5) . ? N116 H116 0.8800 . ? C117 O118 1.213(5) . ? C117 C119 1.517(6) . ? C119 N124 1.341(5) . ? C119 C120 1.388(5) . ? C120 C121 1.377(6) . ? C120 H120 0.9500 . ? C121 O125 1.369(5) . ? C121 C122 1.384(6) . ? C122 C123 1.389(5) . ? C122 H122 0.9500 . ? C123 N124 1.334(5) . ? C123 C130 1.499(6) . ? O125 C126 1.450(5) . ? C126 C127 1.515(5) . ? C126 H12A 0.9900 . ? C126 H12B 0.9900 . ? C127 C128 1.493(6) . ? C127 C129 1.535(6) . ? C127 H127 1.0000 . ? C128 H12C 0.9800 . ? C128 H12D 0.9800 . ? C128 H12E 0.9800 . ? C129 H12F 0.9800 . ? C129 H12G 0.9800 . ? C129 H12H 0.9800 . ? C130 O131 1.220(5) . ? C130 N132 1.370(5) . ? N132 C133 1.393(5) . ? N132 H132 0.8800 . ? C133 N134 1.334(5) . ? C133 C138 1.397(6) . ? N134 C135 1.337(6) . ? C135 C136 1.367(7) . ? C135 H135 0.9500 . ? C136 C137 1.375(7) . ? C136 H136 0.9500 . ? C137 C138 1.379(6) . ? C137 H137 0.9500 . ? C138 H138 0.9500 . ? C142 C143 1.411(6) . ? C142 C146 1.435(6) . ? C142 H142 0.9500 . ? C143 C144 1.410(6) . ? C143 H143 0.9500 . ? C144 C145 1.401(6) . ? C144 H144 0.9500 . ? C145 C146 1.429(6) . ? C145 H145 0.9500 . ? C146 C147 1.482(6) . ? C147 O148 1.227(5) . ? C147 N149 1.381(5) . ? N149 C150 1.403(5) . ? N149 H149 0.8800 . ? C150 N155 1.337(5) . ? C150 C151 1.390(6) . ? C151 C152 1.376(6) . ? C151 H151 0.9500 . ? C152 C153 1.379(6) . ? C152 H152 0.9500 . ? C153 C154 1.385(6) . ? C153 H153 0.9500 . ? C154 N155 1.338(5) . ? C154 N156 1.418(5) . ? N156 C157 1.357(5) . ? N156 H156 0.8800 . ? C157 O158 1.222(5) . ? C157 C159 1.532(6) . ? C159 N164 1.338(5) . ? C159 C160 1.381(6) . ? C160 C161 1.390(6) . ? C160 H160 0.9500 . ? C161 O165 1.358(5) . ? C161 C162 1.382(6) . ? C162 C163 1.381(6) . ? C162 H162 0.9500 . ? C163 N164 1.358(5) . ? C163 C170 1.488(6) . ? O165 C166 1.441(5) . ? C166 C167 1.526(6) . ? C166 H16A 0.9900 . ? C166 H16B 0.9900 . ? C167 C168 1.504(7) . ? C167 C169 1.516(7) . ? C167 H167 1.0000 . ? C168 H16C 0.9800 . ? C168 H16D 0.9800 . ? C168 H16E 0.9800 . ? C169 H16F 0.9800 . ? C169 H16G 0.9800 . ? C169 H16H 0.9800 . ? C170 O171 1.237(4) . ? C170 N172 1.364(5) . ? N172 C173 1.410(5) . ? N172 H172 0.8800 . ? C173 N174 1.333(5) . ? C173 C178 1.399(5) . ? N174 C175 1.343(5) . ? C175 C176 1.378(6) . ? C175 H175 0.9500 . ? C176 C177 1.375(6) . ? C176 H176 0.9500 . ? C177 C178 1.371(6) . ? C177 H177 0.9500 . ? C178 H178 0.9500 . ? O201 C202 1.417(7) . ? O201 C205 1.427(7) . ? C202 C203 1.506(7) . ? C202 H20A 0.9900 . ? C202 H20B 0.9900 . ? C203 C204 1.483(7) . ? C203 H20C 0.9900 . ? C203 H20D 0.9900 . ? C204 C205 1.497(7) . ? C204 H20E 0.9900 . ? C204 H20F 0.9900 . ? C205 H20G 0.9900 . ? C205 H20H 0.9900 . ? O301 C302 1.414(7) . ? O301 C305 1.422(8) . ? C302 C303 1.535(9) . ? C302 H30A 0.9900 . ? C302 H30B 0.9900 . ? C303 C304 1.500(8) . ? C303 H30C 0.9900 . ? C303 H30D 0.9900 . ? C304 C305 1.513(9) . ? C304 H30E 0.9900 . ? C304 H30F 0.9900 . ? C305 H30G 0.9900 . ? C305 H30H 0.9900 . ? O206 C210 1.436(8) . ? O206 C207 1.434(8) . ? C207 C208 1.522(9) . ? C207 H20I 0.9900 . ? C207 H20J 0.9900 . ? C208 C209 1.457(8) . ? C208 H20K 0.9900 . ? C208 H20L 0.9900 . ? C209 C210 1.515(9) . ? C209 H20M 0.9900 . ? C209 H20N 0.9900 . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? O306 C307 1.412(8) . ? O306 C310 1.433(9) . ? C307 C308 1.527(9) . ? C307 H30I 0.9900 . ? C307 H30J 0.9900 . ? C308 C309 1.500(9) . ? C308 H30K 0.9900 . ? C308 H30L 0.9900 . ? C309 C310 1.520(10) . ? C309 H30M 0.9900 . ? C309 H30N 0.9900 . ? C310 H31A 0.9900 . ? C310 H31B 0.9900 . ? O211 C212 1.408(9) . ? O211 C215 1.431(8) . ? C212 C213 1.509(9) . ? C212 H21C 0.9900 . ? C212 H21D 0.9900 . ? C213 C214 1.486(9) . ? C213 H21E 0.9900 . ? C213 H21F 0.9900 . ? C214 C215 1.512(9) . ? C214 H21G 0.9900 . ? C214 H21H 0.9900 . ? C215 H21I 0.9900 . ? C215 H21J 0.9900 . ? O311 C312 1.406(8) . ? O311 C315 1.431(9) . ? C312 C313 1.529(9) . ? C312 H31C 0.9900 . ? C312 H31D 0.9900 . ? C313 C314 1.486(9) . ? C313 H31E 0.9900 . ? C313 H31F 0.9900 . ? C314 C315 1.510(10) . ? C314 H31G 0.9900 . ? C314 H31H 0.9900 . ? C315 H31I 0.9900 . ? C315 H31J 0.9900 . ? O501 H51A 0.8200 . ? O501 H51B 0.8201 . ? O502 H52A 0.8200 . ? O502 H52B 0.8200 . ? O503 H53A 0.8200 . ? O503 H53B 0.8199 . ? O504 H54A 0.8200 . ? O504 H54B 0.8200 . ? O505 H55A 0.8199 . ? O505 H55B 0.8200 . ? 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 C6 C2 C3 C4 0.5(5) . . . . ? C2 C3 C4 C5 -0.4(6) . . . . ? C3 C4 C5 C6 0.2(6) . . . . ? C3 C2 C6 C5 -0.4(5) . . . . ? C3 C2 C6 C7 179.5(4) . . . . ? C4 C5 C6 C2 0.2(5) . . . . ? C4 C5 C6 C7 -179.7(4) . . . . ? C2 C6 C7 O8 -4.3(7) . . . . ? C5 C6 C7 O8 175.6(4) . . . . ? C2 C6 C7 N9 176.8(4) . . . . ? C5 C6 C7 N9 -3.3(6) . . . . ? O8 C7 N9 C10 -0.4(7) . . . . ? C6 C7 N9 C10 178.4(4) . . . . ? C7 N9 C10 N15 154.9(4) . . . . ? C7 N9 C10 C11 -26.0(6) . . . . ? N15 C10 C11 C12 2.5(6) . . . . ? N9 C10 C11 C12 -176.5(4) . . . . ? C10 C11 C12 C13 -0.6(7) . . . . ? C11 C12 C13 C14 -0.4(6) . . . . ? C12 C13 C14 N15 -0.2(6) . . . . ? C12 C13 C14 N16 -178.2(4) . . . . ? C13 C14 N15 C10 1.9(6) . . . . ? N16 C14 N15 C10 -180.0(3) . . . . ? C11 C10 N15 C14 -3.0(6) . . . . ? N9 C10 N15 C14 176.1(3) . . . . ? N15 C14 N16 C17 166.5(4) . . . . ? C13 C14 N16 C17 -15.3(6) . . . . ? C14 N16 C17 O18 0.0(7) . . . . ? C14 N16 C17 C19 -179.7(3) . . . . ? O18 C17 C19 N24 -179.6(4) . . . . ? N16 C17 C19 N24 0.1(5) . . . . ? O18 C17 C19 C20 2.9(6) . . . . ? N16 C17 C19 C20 -177.4(3) . . . . ? N24 C19 C20 C21 -0.7(6) . . . . ? C17 C19 C20 C21 176.6(4) . . . . ? C19 C20 C21 C22 2.1(6) . . . . ? C19 C20 C21 O25 -174.0(7) . . . . ? C19 C20 C21 O25B 176.5(18) . . . . ? O25 C21 C22 C23 173.5(8) . . . . ? O25B C21 C22 C23 -176.8(16) . . . . ? C20 C21 C22 C23 -1.9(6) . . . . ? C21 C22 C23 N24 0.3(6) . . . . ? C21 C22 C23 C30 -178.9(4) . . . . ? C22 C23 N24 C19 1.2(6) . . . . ? C30 C23 N24 C19 -179.7(3) . . . . ? C20 C19 N24 C23 -0.9(6) . . . . ? C17 C19 N24 C23 -178.3(3) . . . . ? C22 C21 O25 C26 -3.0(15) . . . . ? C20 C21 O25 C26 172.7(9) . . . . ? C21 O25 C26 C27 -179.1(10) . . . . ? O25 C26 C27 C28 56.1(13) . . . . ? O25 C26 C27 C29 178.2(10) . . . . ? C22 C21 O25B C26B -25(3) . . . . ? C20 C21 O25B C26B 160(2) . . . . ? C21 O25B C26B C27B -156(2) . . . . ? O25B C26B C27B C28B -52(3) . . . . ? O25B C26B C27B C29B -173(3) . . . . ? N24 C23 C30 O31 175.4(4) . . . . ? C22 C23 C30 O31 -5.4(6) . . . . ? N24 C23 C30 N32 -6.7(5) . . . . ? C22 C23 C30 N32 172.5(4) . . . . ? O31 C30 N32 C33 -0.2(7) . . . . ? C23 C30 N32 C33 -178.0(4) . . . . ? C30 N32 C33 N34 172.7(4) . . . . ? C30 N32 C33 C38 -7.3(7) . . . . ? C38 C33 N34 C35 1.4(6) . . . . ? N32 C33 N34 C35 -178.6(3) . . . . ? C33 N34 C35 C36 -0.6(6) . . . . ? N34 C35 C36 C37 -0.5(7) . . . . ? C35 C36 C37 C38 0.9(7) . . . . ? C36 C37 C38 C33 -0.2(7) . . . . ? N34 C33 C38 C37 -1.0(6) . . . . ? N32 C33 C38 C37 178.9(4) . . . . ? C46 C42 C43 C44 -0.2(5) . . . . ? C42 C43 C44 C45 -0.2(6) . . . . ? C43 C44 C45 C46 0.5(6) . . . . ? C43 C42 C46 C45 0.5(5) . . . . ? C43 C42 C46 C47 177.5(4) . . . . ? C44 C45 C46 C42 -0.6(5) . . . . ? C44 C45 C46 C47 -177.3(4) . . . . ? C42 C46 C47 O48 14.1(7) . . . . ? C45 C46 C47 O48 -169.7(4) . . . . ? C42 C46 C47 N49 -166.8(4) . . . . ? C45 C46 C47 N49 9.3(7) . . . . ? O48 C47 N49 C50 -7.6(7) . . . . ? C46 C47 N49 C50 173.4(4) . . . . ? C47 N49 C50 N55 152.2(4) . . . . ? C47 N49 C50 C51 -28.7(6) . . . . ? N55 C50 C51 C52 0.5(6) . . . . ? N49 C50 C51 C52 -178.5(4) . . . . ? C50 C51 C52 C53 -0.9(6) . . . . ? C51 C52 C53 C54 2.3(6) . . . . ? C52 C53 C54 N55 -3.4(6) . . . . ? C52 C53 C54 N56 178.1(4) . . . . ? N49 C50 N55 C54 177.6(4) . . . . ? C51 C50 N55 C54 -1.5(6) . . . . ? C53 C54 N55 C50 3.0(6) . . . . ? N56 C54 N55 C50 -178.4(3) . . . . ? N55 C54 N56 C57 163.3(4) . . . . ? C53 C54 N56 C57 -18.0(7) . . . . ? C54 N56 C57 O58 4.1(7) . . . . ? C54 N56 C57 C59 -176.4(4) . . . . ? O58 C57 C59 N64 170.4(4) . . . . ? N56 C57 C59 N64 -9.1(6) . . . . ? O58 C57 C59 C60 -9.8(6) . . . . ? N56 C57 C59 C60 170.6(4) . . . . ? N64 C59 C60 C61 -0.5(7) . . . . ? C57 C59 C60 C61 179.8(4) . . . . ? C59 C60 C61 O65B -167.2(12) . . . . ? C59 C60 C61 C62 -2.4(7) . . . . ? C59 C60 C61 O65 175.0(5) . . . . ? O65B C61 C62 C63 174.5(7) . . . . ? C60 C61 C62 C63 3.5(7) . . . . ? O65 C61 C62 C63 -173.8(5) . . . . ? C61 C62 C63 N64 -1.8(7) . . . . ? C61 C62 C63 C70 177.5(4) . . . . ? C60 C59 N64 C63 2.2(6) . . . . ? C57 C59 N64 C63 -178.1(4) . . . . ? C62 C63 N64 C59 -1.0(6) . . . . ? C70 C63 N64 C59 179.7(4) . . . . ? C60 C61 O65 C66 7.1(10) . . . . ? C62 C61 O65 C66 -175.6(7) . . . . ? C61 O65 C66 C67 -180.0(7) . . . . ? O65 C66 C67 C68 59.8(10) . . . . ? O65 C66 C67 C69 -179.2(8) . . . . ? C60 C61 O65B C66B -23(2) . . . . ? C62 C61 O65B C66B 169.8(12) . . . . ? C61 O65B C66B C67B -169.0(12) . . . . ? O65B C66B C67B C68B 48(2) . . . . ? O65B C66B C67B C69B 175.2(16) . . . . ? N64 C63 C70 O71 -178.6(4) . . . . ? C62 C63 C70 O71 2.0(6) . . . . ? N64 C63 C70 N72 3.0(6) . . . . ? C62 C63 C70 N72 -176.4(4) . . . . ? O71 C70 N72 C73 4.3(7) . . . . ? C63 C70 N72 C73 -177.4(4) . . . . ? C70 N72 C73 N74 -179.2(4) . . . . ? C70 N72 C73 C78 -0.4(7) . . . . ? N72 C73 N74 C75 -179.6(4) . . . . ? C78 C73 N74 C75 1.6(6) . . . . ? C73 N74 C75 C76 -1.0(7) . . . . ? N74 C75 C76 C77 -0.1(7) . . . . ? C75 C76 C77 C78 0.7(7) . . . . ? C76 C77 C78 C73 -0.2(7) . . . . ? N74 C73 C78 C77 -1.0(7) . . . . ? N72 C73 C78 C77 -179.8(4) . . . . ? C106 C102 C103 C104 0.3(6) . . . . ? C102 C103 C104 C105 0.0(6) . . . . ? C103 C104 C105 C106 -0.2(5) . . . . ? C104 C105 C106 C102 0.4(5) . . . . ? C104 C105 C106 C107 -177.9(4) . . . . ? C103 C102 C106 C105 -0.5(5) . . . . ? C103 C102 C106 C107 178.1(4) . . . . ? C105 C106 C107 O108 -158.5(5) . . . . ? C102 C106 C107 O108 23.3(7) . . . . ? C105 C106 C107 N109 22.5(7) . . . . ? C102 C106 C107 N109 -155.6(4) . . . . ? O108 C107 N109 C110 -3.3(7) . . . . ? C106 C107 N109 C110 175.6(4) . . . . ? C107 N109 C110 N115 -164.9(4) . . . . ? C107 N109 C110 C111 15.6(7) . . . . ? N115 C110 C111 C112 -1.5(6) . . . . ? N109 C110 C111 C112 177.9(4) . . . . ? C110 C111 C112 C113 1.8(7) . . . . ? C111 C112 C113 C114 -0.3(7) . . . . ? C112 C113 C114 N115 -1.5(6) . . . . ? C112 C113 C114 N116 178.2(4) . . . . ? C111 C110 N115 C114 -0.1(6) . . . . ? N109 C110 N115 C114 -179.6(3) . . . . ? C113 C114 N115 C110 1.8(6) . . . . ? N116 C114 N115 C110 -178.0(3) . . . . ? N115 C114 N116 C117 -165.3(4) . . . . ? C113 C114 N116 C117 14.9(6) . . . . ? C114 N116 C117 O118 -2.1(7) . . . . ? C114 N116 C117 C119 175.3(3) . . . . ? O118 C117 C119 N124 177.7(4) . . . . ? N116 C117 C119 N124 0.2(5) . . . . ? O118 C117 C119 C120 -1.5(6) . . . . ? N116 C117 C119 C120 -179.1(3) . . . . ? N124 C119 C120 C121 1.0(6) . . . . ? C117 C119 C120 C121 -179.7(3) . . . . ? C119 C120 C121 O125 178.5(3) . . . . ? C119 C120 C121 C122 -1.0(6) . . . . ? O125 C121 C122 C123 -179.4(3) . . . . ? C120 C121 C122 C123 0.0(6) . . . . ? C121 C122 C123 N124 1.2(6) . . . . ? C121 C122 C123 C130 -179.3(3) . . . . ? C122 C123 N124 C119 -1.2(5) . . . . ? C130 C123 N124 C119 179.3(3) . . . . ? C120 C119 N124 C123 0.0(5) . . . . ? C117 C119 N124 C123 -179.2(3) . . . . ? C120 C121 O125 C126 -177.8(3) . . . . ? C122 C121 O125 C126 1.6(6) . . . . ? C121 O125 C126 C127 -178.2(3) . . . . ? O125 C126 C127 C128 -58.9(5) . . . . ? O125 C126 C127 C129 177.8(4) . . . . ? N124 C123 C130 O131 -172.6(4) . . . . ? C122 C123 C130 O131 7.9(6) . . . . ? N124 C123 C130 N132 7.5(5) . . . . ? C122 C123 C130 N132 -172.1(3) . . . . ? O131 C130 N132 C133 -6.0(7) . . . . ? C123 C130 N132 C133 174.0(4) . . . . ? C130 N132 C133 N134 -174.8(4) . . . . ? C130 N132 C133 C138 4.8(6) . . . . ? N132 C133 N134 C135 178.6(4) . . . . ? C138 C133 N134 C135 -1.0(6) . . . . ? C133 N134 C135 C136 -0.1(7) . . . . ? N134 C135 C136 C137 0.9(9) . . . . ? C135 C136 C137 C138 -0.7(8) . . . . ? C136 C137 C138 C133 -0.3(7) . . . . ? N134 C133 C138 C137 1.2(6) . . . . ? N132 C133 C138 C137 -178.4(4) . . . . ? C146 C142 C143 C144 0.8(5) . . . . ? C142 C143 C144 C145 -0.4(5) . . . . ? C143 C144 C145 C146 -0.1(5) . . . . ? C144 C145 C146 C142 0.6(5) . . . . ? C144 C145 C146 C147 178.3(4) . . . . ? C143 C142 C146 C145 -0.8(5) . . . . ? C143 C142 C146 C147 -178.7(4) . . . . ? C145 C146 C147 O148 -171.6(4) . . . . ? C142 C146 C147 O148 5.8(7) . . . . ? C145 C146 C147 N149 11.9(6) . . . . ? C142 C146 C147 N149 -170.7(4) . . . . ? O148 C147 N149 C150 4.3(7) . . . . ? C146 C147 N149 C150 -179.3(4) . . . . ? C147 N149 C150 N155 -170.5(4) . . . . ? C147 N149 C150 C151 10.5(6) . . . . ? N155 C150 C151 C152 -0.3(7) . . . . ? N149 C150 C151 C152 178.6(4) . . . . ? C150 C151 C152 C153 0.4(7) . . . . ? C151 C152 C153 C154 -0.7(7) . . . . ? C152 C153 C154 N155 0.8(7) . . . . ? C152 C153 C154 N156 179.5(4) . . . . ? C151 C150 N155 C154 0.4(6) . . . . ? N149 C150 N155 C154 -178.6(3) . . . . ? C153 C154 N155 C150 -0.7(6) . . . . ? N156 C154 N155 C150 -179.5(3) . . . . ? N155 C154 N156 C157 -159.6(4) . . . . ? C153 C154 N156 C157 21.6(6) . . . . ? C154 N156 C157 O158 -1.8(6) . . . . ? C154 N156 C157 C159 177.3(3) . . . . ? O158 C157 C159 N164 -176.3(4) . . . . ? N156 C157 C159 N164 4.6(5) . . . . ? O158 C157 C159 C160 3.8(6) . . . . ? N156 C157 C159 C160 -175.3(3) . . . . ? N164 C159 C160 C161 -1.9(6) . . . . ? C157 C159 C160 C161 178.0(3) . . . . ? C159 C160 C161 O165 -179.4(4) . . . . ? C159 C160 C161 C162 1.1(6) . . . . ? O165 C161 C162 C163 -178.7(3) . . . . ? C160 C161 C162 C163 0.8(6) . . . . ? C161 C162 C163 N164 -2.3(6) . . . . ? C161 C162 C163 C170 177.5(4) . . . . ? C160 C159 N164 C163 0.5(6) . . . . ? C157 C159 N164 C163 -179.4(3) . . . . ? C162 C163 N164 C159 1.6(5) . . . . ? C170 C163 N164 C159 -178.1(3) . . . . ? C162 C161 O165 C166 168.3(4) . . . . ? C160 C161 O165 C166 -11.2(6) . . . . ? C161 O165 C166 C167 177.7(4) . . . . ? O165 C166 C167 C168 54.8(5) . . . . ? O165 C166 C167 C169 178.1(4) . . . . ? N164 C163 C170 O171 177.1(3) . . . . ? C162 C163 C170 O171 -2.6(6) . . . . ? N164 C163 C170 N172 -2.8(5) . . . . ? C162 C163 C170 N172 177.4(3) . . . . ? O171 C170 N172 C173 3.5(6) . . . . ? C163 C170 N172 C173 -176.6(3) . . . . ? C170 N172 C173 N174 174.2(3) . . . . ? C170 N172 C173 C178 -4.4(6) . . . . ? C178 C173 N174 C175 0.2(6) . . . . ? N172 C173 N174 C175 -178.3(3) . . . . ? C173 N174 C175 C176 0.1(6) . . . . ? N174 C175 C176 C177 -0.1(6) . . . . ? C175 C176 C177 C178 -0.2(6) . . . . ? C176 C177 C178 C173 0.5(6) . . . . ? N174 C173 C178 C177 -0.6(6) . . . . ? N172 C173 C178 C177 177.9(4) . . . . ? C205 O201 C202 C203 12(3) . . . . ? O201 C202 C203 C204 -16(4) . . . . ? C202 C203 C204 C205 13(4) . . . . ? C202 O201 C205 C204 -4(3) . . . . ? C203 C204 C205 O201 -6(4) . . . . ? C305 O301 C302 C303 -14.7(14) . . . . ? O301 C302 C303 C304 33.2(13) . . . . ? C302 C303 C304 C305 -37.4(13) . . . . ? C302 O301 C305 C304 -10.2(13) . . . . ? C303 C304 C305 O301 31.1(14) . . . . ? C210 O206 C207 C208 -23.0(16) . . . . ? O206 C207 C208 C209 5.7(17) . . . . ? C207 C208 C209 C210 13.0(15) . . . . ? C207 O206 C210 C209 31.2(14) . . . . ? C208 C209 C210 O206 -27.9(14) . . . . ? C310 O306 C307 C308 -23(2) . . . . ? O306 C307 C308 C309 -4(2) . . . . ? C307 C308 C309 C310 27(2) . . . . ? C307 O306 C310 C309 40.3(18) . . . . ? C308 C309 C310 O306 -42(2) . . . . ? C215 O211 C212 C213 -24.4(18) . . . . ? O211 C212 C213 C214 6(2) . . . . ? C212 C213 C214 C215 13.9(16) . . . . ? C212 O211 C215 C214 33.0(14) . . . . ? C213 C214 C215 O211 -28.8(13) . . . . ? C315 O311 C312 C313 25.4(19) . . . . ? O311 C312 C313 C314 -37.5(17) . . . . ? C312 C313 C314 C315 34.1(17) . . . . ? C312 O311 C315 C314 -3(2) . . . . ? C313 C314 C315 O311 -21(2) . . . . ?