#------------------------------------------------------------------------------ #$Date: 2021-11-10 01:16:51 +0200 (Wed, 10 Nov 2021) $ #$Revision: 270546 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565143.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_1565143 loop_ _publ_author_name 'Wang, Lele' 'Han, Hua-Bin' 'Gu, Lijie' 'Zhang, Wenjing' 'Zhao, Junwei' 'Wang, Qi-Lin' _publ_section_title ; Skeletal remodeling of chalcone-based pyridinium salts to access isoindoline polycycles and their bridged derivatives ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC05741C _journal_year 2021 _chemical_formula_moiety 'C36 H28 N2 O5' _chemical_formula_sum 'C36 H28 N2 O5' _chemical_formula_weight 568.60 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-09-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-03-18 deposited with the CCDC. 2021-11-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.46(3) _cell_length_b 13.75(2) _cell_length_c 23.42(6) _cell_measurement_reflns_used 4397 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.650 _cell_measurement_theta_min 2.568 _cell_volume 5623(19) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150.02 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker AXS area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1053 _diffrn_reflns_av_unetI/netI 0.1056 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 38519 _diffrn_reflns_point_group_measured_fraction_full 0.962 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.365 _diffrn_reflns_theta_min 2.333 _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6214 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1345 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.8333. The \l/2 correction factor is Not present.' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.343 _exptl_crystal_description plate _exptl_crystal_F_000 2384 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.330 _refine_diff_density_min -0.270 _refine_diff_density_rms 0.065 _refine_ls_abs_structure_details ; Flack x determined using 2231 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.1(10) _refine_ls_extinction_coef 0.0065(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 776 _refine_ls_number_reflns 10995 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.1261 _refine_ls_R_factor_gt 0.0619 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1254 _refine_ls_wR_factor_ref 0.1575 _reflns_Friedel_coverage 0.868 _reflns_Friedel_fraction_full 0.923 _reflns_Friedel_fraction_max 0.912 _reflns_number_gt 6628 _reflns_number_total 10995 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc05741c2.cif _cod_data_source_block m4279_0m _cod_original_cell_volume 5624(19) _cod_database_code 1565143 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.996 _shelx_estimated_absorpt_t_min 0.988 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Ternary CH refined with riding coordinates: C8(H8), C9(H9), C19(H19), C8'(H8'), C9'(H9'), C19'(H19') 2.b Secondary CH2 refined with riding coordinates: C16(H16a,H16b), C20(H20a,H20b), C16'(H16c,H16d), C20'(H20c,H20d) 2.c Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C11'(H11'), C12'(H12'), C13'(H13'), C14'(H14'), C17'(H17'), C21'(H21'), C25'(H25'), C26'(H26'), C27'(H27'), C28'(H28'), C29'(H29'), C32'(H32'), C33'(H33'), C34'(H34'), C35'(H35'), C36'(H36') ; _shelx_res_file ; m4279_0m.res created by SHELXL-2014/7 TITL m4279_0m_a.res in Pna2(1) REM Old TITL Integration of M4279 REM SHELXT solution in Pna2(1) REM R1 0.185, Rweak 0.034, Alpha 0.004, Orientation a'=b, b'=a, c'=-c REM Flack x = -9.990 ( 9.990 ) from Parsons' quotients REM Formula found by SHELXT: C86 CELL 0.71073 17.4569 13.7547 23.4228 90 90 90 ZERR 8 0.0297 0.0238 0.0553 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H N O UNIT 288 224 16 40 L.S. 4 0 0 PLAN 20 SIZE 0.13 0.1 0.05 TEMP -123.13 MPLA C1 C2 C3 C4 C5 C6 MPLA C9 C17 C18 C19 N1 MPLA C8 C9 C19 MPLA C10 C11 C12 C13 C14 C15 MPLA C24 C25 C26 C27 C28 C29 MPLA C31 C32 C33 C34 C35 C36 MPLA C1' C2' C3' C4' C5' C6' MPLA C9' C17' C18' C19' N1' MPLA C8' C9' C19' MPLA C10' C11' C12' C13' C14' C15' MPLA C24' C25' C26' C27' C28' C29' MPLA C31' C32' C33' C34' C35' C36' list 4 bond $h conf fmap 2 acta SHEL 999 0.8 REM REM REM WGHT 0.065900 EXTI 0.006498 FVAR 0.30243 C1 1 0.767476 0.400420 0.637076 11.00000 0.03521 0.02570 = 0.04121 0.00314 -0.01017 -0.00315 AFIX 43 H1 2 0.741635 0.457329 0.624535 11.00000 -1.20000 AFIX 0 C2 1 0.846606 0.402075 0.645762 11.00000 0.03323 0.03667 = 0.05214 -0.00198 -0.00209 -0.00690 AFIX 43 H2 2 0.874731 0.460267 0.639609 11.00000 -1.20000 AFIX 0 C3 1 0.883768 0.318575 0.663361 11.00000 0.02514 0.04346 = 0.04392 -0.00831 -0.00164 0.00143 AFIX 43 H3 2 0.937629 0.319730 0.669118 11.00000 -1.20000 AFIX 0 C4 1 0.844366 0.234900 0.672538 11.00000 0.03340 0.03832 = 0.04204 0.00387 0.00131 0.00997 AFIX 43 H4 2 0.870975 0.178132 0.684388 11.00000 -1.20000 AFIX 0 C5 1 0.765674 0.231524 0.664779 11.00000 0.03696 0.02870 = 0.04674 0.00665 0.00084 0.00503 AFIX 43 H5 2 0.738497 0.172821 0.671594 11.00000 -1.20000 AFIX 0 C6 1 0.726386 0.314789 0.646886 11.00000 0.02806 0.03145 = 0.03105 0.00172 -0.00423 0.00025 C7 1 0.642245 0.308362 0.639671 11.00000 0.03283 0.02167 = 0.03568 0.00051 -0.00266 -0.00111 C8 1 0.603955 0.370075 0.594657 11.00000 0.02096 0.02361 = 0.04183 0.00348 -0.00504 -0.00217 AFIX 13 H8 2 0.627707 0.436216 0.595547 11.00000 -1.20000 AFIX 0 C9 1 0.518009 0.380879 0.606880 11.00000 0.02922 0.02218 = 0.04600 0.00730 -0.00910 -0.00361 AFIX 13 H9 2 0.495074 0.315008 0.612732 11.00000 -1.20000 AFIX 0 C10 1 0.495749 0.446445 0.656632 11.00000 0.03001 0.02754 = 0.04131 0.00568 0.00600 0.00070 C11 1 0.522448 0.448994 0.711994 11.00000 0.03772 0.03294 = 0.04214 0.00406 0.00379 -0.00025 AFIX 43 H11 2 0.560431 0.404189 0.724297 11.00000 -1.20000 AFIX 0 C12 1 0.493435 0.517336 0.749412 11.00000 0.05584 0.03363 = 0.04497 0.00748 0.00371 0.00845 AFIX 43 H12 2 0.512754 0.520443 0.787285 11.00000 -1.20000 AFIX 0 C13 1 0.436805 0.581138 0.732564 11.00000 0.04452 0.03153 = 0.05276 0.00508 0.01526 0.00764 AFIX 43 H13 2 0.416682 0.626770 0.759060 11.00000 -1.20000 AFIX 0 C14 1 0.409251 0.578886 0.677259 11.00000 0.03497 0.03420 = 0.05627 0.00663 0.00918 0.01269 AFIX 43 H14 2 0.370463 0.622939 0.665424 11.00000 -1.20000 AFIX 0 C15 1 0.439068 0.511341 0.639270 11.00000 0.02493 0.02788 = 0.05460 0.00515 0.00341 -0.00161 C16 1 0.417999 0.496113 0.577660 11.00000 0.02553 0.03562 = 0.06431 0.00388 -0.00598 0.00058 AFIX 23 H16A 2 0.366692 0.466179 0.573762 11.00000 -1.20000 H16B 2 0.419414 0.557827 0.555936 11.00000 -1.20000 AFIX 0 C17 1 0.506701 0.426725 0.506987 11.00000 0.03057 0.02251 = 0.04155 0.00406 -0.01357 -0.00230 AFIX 43 H17 2 0.479769 0.460567 0.477881 11.00000 -1.20000 AFIX 0 C18 1 0.572338 0.377898 0.492287 11.00000 0.03934 0.02179 = 0.03784 0.00007 -0.00665 -0.01047 C19 1 0.620110 0.324145 0.535278 11.00000 0.02854 0.02567 = 0.03892 0.00404 -0.00488 -0.00444 AFIX 13 H19 2 0.675327 0.334823 0.525799 11.00000 -1.20000 AFIX 0 C20 1 0.604458 0.213144 0.535181 11.00000 0.03227 0.02605 = 0.04082 0.00042 -0.00634 -0.00423 AFIX 23 H20A 2 0.641249 0.181697 0.561517 11.00000 -1.20000 H20B 2 0.552412 0.201902 0.550617 11.00000 -1.20000 AFIX 0 C21 1 0.610096 0.164006 0.478245 11.00000 0.03299 0.02077 = 0.04356 0.00509 -0.00466 -0.00282 AFIX 43 H21 2 0.658312 0.164687 0.459442 11.00000 -1.20000 AFIX 0 C22 1 0.551808 0.119245 0.452112 11.00000 0.02926 0.02745 = 0.04176 0.00071 -0.01162 -0.00003 C23 1 0.559658 0.059095 0.399069 11.00000 0.04097 0.02367 = 0.05759 0.00300 -0.01443 0.00549 C24 1 0.621751 0.075660 0.357508 11.00000 0.03908 0.03168 = 0.04670 -0.00252 -0.01830 0.00393 C25 1 0.650727 -0.004542 0.327683 11.00000 0.06779 0.03993 = 0.04268 -0.00169 -0.00962 0.01088 AFIX 43 H25 2 0.632099 -0.068021 0.335599 11.00000 -1.20000 AFIX 0 C26 1 0.706722 0.009243 0.286564 11.00000 0.07518 0.06528 = 0.04571 -0.00551 -0.01356 0.02810 AFIX 43 H26 2 0.727455 -0.045301 0.267062 11.00000 -1.20000 AFIX 0 C27 1 0.732690 0.101446 0.273647 11.00000 0.05366 0.09001 = 0.04985 0.00461 -0.00453 0.00537 AFIX 43 H27 2 0.770795 0.110097 0.245139 11.00000 -1.20000 AFIX 0 C28 1 0.703295 0.181367 0.302172 11.00000 0.05919 0.06362 = 0.05392 -0.00078 -0.00803 -0.01463 AFIX 43 H28 2 0.720721 0.244847 0.292860 11.00000 -1.20000 AFIX 0 C29 1 0.648071 0.168623 0.344598 11.00000 0.04980 0.03911 = 0.05393 -0.00202 -0.01206 -0.00932 AFIX 43 H29 2 0.628478 0.223290 0.364628 11.00000 -1.20000 AFIX 0 C30 1 0.473511 0.119573 0.479167 11.00000 0.03812 0.03240 = 0.04525 0.00169 -0.00717 -0.01134 C31 1 0.420904 0.200559 0.463244 11.00000 0.02697 0.03125 = 0.04692 -0.00184 -0.00774 -0.00529 C32 1 0.363910 0.229740 0.501072 11.00000 0.02487 0.05545 = 0.05872 -0.00693 -0.00600 -0.00679 AFIX 43 H32 2 0.357285 0.196232 0.536192 11.00000 -1.20000 AFIX 0 C33 1 0.317236 0.306785 0.487800 11.00000 0.02448 0.06246 = 0.07973 -0.02405 -0.00452 -0.00670 AFIX 43 H33 2 0.279203 0.327456 0.514147 11.00000 -1.20000 AFIX 0 C34 1 0.325443 0.354383 0.436173 11.00000 0.04101 0.03639 = 0.08191 -0.01014 -0.01639 0.00201 AFIX 43 H34 2 0.292632 0.407294 0.427141 11.00000 -1.20000 AFIX 0 C35 1 0.380740 0.325838 0.397691 11.00000 0.03865 0.03574 = 0.06589 -0.00065 -0.01341 0.00145 AFIX 43 H35 2 0.385117 0.357621 0.361830 11.00000 -1.20000 AFIX 0 C36 1 0.430140 0.250101 0.411738 11.00000 0.03451 0.03224 = 0.04791 -0.00793 -0.00722 -0.00190 AFIX 43 H36 2 0.470088 0.232174 0.386287 11.00000 -1.20000 AFIX 0 N1 3 0.479017 0.429208 0.559282 11.00000 0.02391 0.02951 = 0.04536 0.00286 -0.00784 0.00051 N2 3 0.598776 0.383499 0.436303 11.00000 0.04800 0.02458 = 0.03857 0.00459 -0.00912 -0.01148 O1 4 0.604749 0.247925 0.667246 11.00000 0.03604 0.02677 = 0.04802 0.00519 -0.00219 0.00062 O2 4 0.556017 0.418121 0.397571 11.00000 0.06649 0.03917 = 0.03636 0.00667 -0.01470 -0.01146 O3 4 0.663800 0.353428 0.424502 11.00000 0.04523 0.03936 = 0.04821 0.00317 0.00524 -0.00710 O4 4 0.512427 -0.007168 0.391351 11.00000 0.05551 0.04135 = 0.07310 -0.01421 -0.01247 -0.01218 O5 4 0.455771 0.058407 0.514574 11.00000 0.04815 0.05022 = 0.06638 0.02266 -0.00874 -0.01367 C1' 1 0.467128 0.782274 0.314183 11.00000 0.03675 0.03275 = 0.04614 -0.00296 -0.00480 0.00416 AFIX 43 H1' 2 0.498926 0.834597 0.302380 11.00000 -1.20000 AFIX 0 C2' 1 0.389642 0.785205 0.302875 11.00000 0.03317 0.04068 = 0.04931 -0.00346 -0.01035 0.01271 AFIX 43 H2' 2 0.368273 0.839901 0.283909 11.00000 -1.20000 AFIX 0 C3' 1 0.343484 0.709731 0.318848 11.00000 0.02720 0.05225 = 0.04474 -0.01441 -0.00835 0.01086 AFIX 43 H3' 2 0.290505 0.710976 0.309606 11.00000 -1.20000 AFIX 0 C4' 1 0.373827 0.630905 0.348651 11.00000 0.02646 0.04757 = 0.04247 -0.00511 -0.00112 -0.00168 AFIX 43 H4' 2 0.341649 0.578866 0.360313 11.00000 -1.20000 AFIX 0 C5' 1 0.452116 0.629248 0.361197 11.00000 0.02562 0.03644 = 0.03627 -0.00165 -0.00160 0.00200 AFIX 43 H5' 2 0.473183 0.576924 0.382512 11.00000 -1.20000 AFIX 0 C6' 1 0.498914 0.704131 0.342459 11.00000 0.02748 0.02824 = 0.02659 -0.00283 -0.00270 0.00322 C7' 1 0.583840 0.703075 0.350962 11.00000 0.03133 0.01756 = 0.03392 -0.00486 -0.00280 0.00092 C8' 1 0.617582 0.640658 0.398515 11.00000 0.02369 0.01857 = 0.03261 0.00418 -0.00097 -0.00031 AFIX 13 H8' 2 0.593930 0.574515 0.396688 11.00000 -1.20000 AFIX 0 C9' 1 0.704443 0.630471 0.391969 11.00000 0.01895 0.03101 = 0.02756 0.00402 -0.00245 0.00038 AFIX 13 H9' 2 0.727987 0.696396 0.387956 11.00000 -1.20000 AFIX 0 C10' 1 0.733062 0.564749 0.344049 11.00000 0.01830 0.02340 = 0.03532 -0.00127 -0.00050 0.00037 C11' 1 0.714379 0.565621 0.286827 11.00000 0.02808 0.03366 = 0.03588 -0.00014 0.00002 -0.00295 AFIX 43 H11' 2 0.677059 0.609664 0.272598 11.00000 -1.20000 AFIX 0 C12' 1 0.751004 0.501111 0.250428 11.00000 0.03124 0.03864 = 0.03366 -0.00442 -0.00018 0.00014 AFIX 43 H12' 2 0.738413 0.500703 0.210970 11.00000 -1.20000 AFIX 0 C13' 1 0.805634 0.437423 0.271001 11.00000 0.04003 0.03509 = 0.04341 -0.00237 0.01095 0.00457 AFIX 43 H13' 2 0.830257 0.393634 0.245565 11.00000 -1.20000 AFIX 0 C14' 1 0.824714 0.436857 0.328073 11.00000 0.03424 0.03116 = 0.04587 0.00341 0.00512 0.01042 AFIX 43 H14' 2 0.862081 0.392871 0.342293 11.00000 -1.20000 AFIX 0 C15' 1 0.788369 0.501639 0.364291 11.00000 0.02512 0.02815 = 0.04054 0.00172 -0.00096 0.00193 C16' 1 0.800284 0.513705 0.427467 11.00000 0.02669 0.03795 = 0.04650 -0.00165 -0.00173 0.01213 AFIX 23 H16C 2 0.795491 0.450882 0.447782 11.00000 -1.20000 H16D 2 0.850962 0.542619 0.435929 11.00000 -1.20000 AFIX 0 C17' 1 0.705155 0.584814 0.493752 11.00000 0.03033 0.02331 = 0.03601 0.00119 -0.00457 -0.00363 AFIX 43 H17' 2 0.728437 0.551514 0.524761 11.00000 -1.20000 AFIX 0 C18' 1 0.639865 0.635267 0.502891 11.00000 0.02904 0.02234 = 0.03039 0.00229 0.00052 -0.00397 C19' 1 0.596602 0.688303 0.457253 11.00000 0.02220 0.02318 = 0.03052 -0.00189 -0.00175 -0.00219 AFIX 13 H19' 2 0.540561 0.678777 0.464108 11.00000 -1.20000 AFIX 0 C20' 1 0.613469 0.799683 0.456653 11.00000 0.03663 0.02279 = 0.03296 0.00074 -0.00022 0.00160 AFIX 23 H20C 2 0.665045 0.809855 0.440124 11.00000 -1.20000 H20D 2 0.576081 0.831411 0.430907 11.00000 -1.20000 AFIX 0 C21' 1 0.610443 0.849674 0.513193 11.00000 0.02690 0.02363 = 0.03393 -0.00078 0.00073 0.00262 AFIX 43 H21' 2 0.562072 0.854179 0.531588 11.00000 -1.20000 AFIX 0 C22' 1 0.670531 0.888338 0.539659 11.00000 0.02280 0.01830 = 0.04342 0.00025 0.00075 -0.00094 C23' 1 0.664878 0.949383 0.591705 11.00000 0.02948 0.02690 = 0.03911 -0.00001 -0.00390 -0.00619 C24' 1 0.602755 0.930675 0.634675 11.00000 0.02933 0.02659 = 0.03443 -0.00220 -0.00185 0.00010 C25' 1 0.579830 0.837070 0.647487 11.00000 0.03624 0.03666 = 0.03642 -0.00462 -0.00156 -0.00596 AFIX 43 H25' 2 0.601134 0.783815 0.627118 11.00000 -1.20000 AFIX 0 C26' 1 0.526290 0.820346 0.689591 11.00000 0.04566 0.04267 = 0.04617 0.00098 0.00447 -0.01679 AFIX 43 H26' 2 0.511898 0.755672 0.698947 11.00000 -1.20000 AFIX 0 C27' 1 0.493696 0.897496 0.718068 11.00000 0.03303 0.06926 = 0.03709 -0.00444 0.00338 -0.00300 AFIX 43 H27' 2 0.455226 0.886081 0.745961 11.00000 -1.20000 AFIX 0 C28' 1 0.516665 0.991280 0.706269 11.00000 0.03748 0.04868 = 0.04924 -0.00517 0.00011 0.01585 AFIX 43 H28' 2 0.495258 1.044163 0.726910 11.00000 -1.20000 AFIX 0 C29' 1 0.570786 1.008347 0.664448 11.00000 0.03950 0.03283 = 0.04222 -0.00400 -0.00559 0.00359 AFIX 43 H29' 2 0.586189 1.073009 0.655999 11.00000 -1.20000 AFIX 0 C30' 1 0.749293 0.881034 0.512677 11.00000 0.02552 0.02870 = 0.03420 -0.00167 -0.00272 -0.00004 C31' 1 0.798995 0.799648 0.532547 11.00000 0.02254 0.02468 = 0.03972 -0.00402 0.00038 -0.00598 C32' 1 0.856906 0.765605 0.495872 11.00000 0.02574 0.03947 = 0.04167 -0.00123 0.00595 -0.00441 AFIX 43 H32' 2 0.864800 0.795781 0.459867 11.00000 -1.20000 AFIX 0 C33' 1 0.901926 0.688811 0.512181 11.00000 0.01569 0.04853 = 0.05520 -0.01114 0.00201 0.00455 AFIX 43 H33' 2 0.939438 0.664082 0.486637 11.00000 -1.20000 AFIX 0 C34' 1 0.893205 0.646932 0.565597 11.00000 0.02515 0.03977 = 0.05742 -0.00058 -0.00434 0.00272 AFIX 43 H34' 2 0.926217 0.595650 0.577119 11.00000 -1.20000 AFIX 0 C35' 1 0.836387 0.679684 0.602313 11.00000 0.03742 0.03111 = 0.04725 0.00509 -0.00043 -0.00060 AFIX 43 H35' 2 0.829879 0.650280 0.638691 11.00000 -1.20000 AFIX 0 C36' 1 0.789338 0.755327 0.585631 11.00000 0.03401 0.02351 = 0.03855 0.00183 0.00003 -0.00325 AFIX 43 H36' 2 0.750056 0.777348 0.610544 11.00000 -1.20000 AFIX 0 N1' 3 0.737458 0.580620 0.442742 11.00000 0.02828 0.02925 = 0.03293 0.00138 -0.00752 0.00398 N2' 3 0.608538 0.632027 0.558230 11.00000 0.03359 0.02193 = 0.03873 -0.00017 -0.00212 -0.00743 O1' 4 0.625607 0.756489 0.322535 11.00000 0.03743 0.03028 = 0.03934 0.00624 0.00117 -0.00085 O2' 4 0.646382 0.599315 0.599342 11.00000 0.04812 0.02865 = 0.03726 0.00598 -0.00572 -0.00204 O3' 4 0.541266 0.662991 0.565402 11.00000 0.03107 0.03482 = 0.04481 0.00096 0.00575 -0.00251 O4' 4 0.711111 1.015309 0.598985 11.00000 0.04372 0.03959 = 0.04870 -0.00649 0.00222 -0.01960 O5' 4 0.769150 0.936049 0.474534 11.00000 0.04163 0.04530 = 0.06169 0.02202 0.00669 -0.00159 HKLF 4 REM m4279_0m_a.res in Pna2(1) REM R1 = 0.0619 for 6628 Fo > 4sig(Fo) and 0.1261 for all 10995 data REM 776 parameters refined using 1 restraints END WGHT 0.0658 0.0000 REM Highest difference peak 0.330, deepest hole -0.270, 1-sigma level 0.065 Q1 1 0.5408 0.8035 0.3467 11.00000 0.05 0.33 Q2 1 0.6901 0.2013 0.6423 11.00000 0.05 0.33 Q3 1 0.6148 0.1995 0.6515 11.00000 0.05 0.28 Q4 1 0.6553 0.3559 0.4817 11.00000 0.05 0.27 Q5 1 0.7437 0.5029 0.6305 11.00000 0.05 0.26 Q6 1 0.6687 0.7620 0.3272 11.00000 0.05 0.26 Q7 1 0.5242 0.9936 0.7493 11.00000 0.05 0.26 Q8 1 0.6577 0.2421 0.6720 11.00000 0.05 0.26 Q9 1 0.6169 0.7429 0.3394 11.00000 0.05 0.26 Q10 1 0.4688 0.0098 0.5664 11.00000 0.05 0.26 Q11 1 0.7234 0.5650 0.5972 11.00000 0.05 0.25 Q12 1 0.7490 0.5011 0.2873 11.00000 0.05 0.25 Q13 1 0.5414 1.0845 0.6489 11.00000 0.05 0.25 Q14 1 0.6162 0.2782 0.6511 11.00000 0.05 0.24 Q15 1 0.8280 0.1094 0.6329 11.00000 0.05 0.24 Q16 1 0.6978 0.8873 0.5374 11.00000 0.05 0.24 Q17 1 0.7192 0.1486 0.4308 11.00000 0.05 0.24 Q18 1 0.4295 0.7180 0.3114 11.00000 0.05 0.24 Q19 1 0.5294 0.0644 0.5486 11.00000 0.05 0.24 Q20 1 0.6714 0.2233 0.4472 11.00000 0.05 0.23 ; _shelx_res_checksum 58661 _shelx_hkl_file ; 0 -2 0 1.79 1.97 0 2 0 -0.42 1.56 0 2 0 3.39 2.14 0 -2 0 2.36 2.18 0 -3 0 0.06 3.32 0 3 0 1.49 3.48 0 -3 0 0.54 3.71 0 3 0 -4.13 3.57 0 -4 0 426.37 20.20 0 4 0 421.55 20.75 0 -4 0 416.57 20.85 0 4 0 440.54 20.00 0 -5 0 0.16 3.59 0 5 0 0.42 3.28 0 -5 0 -3.42 2.87 0 5 0 6.14 3.91 0 6 0 -0.24 3.33 0 -6 0 1.17 3.93 0 -6 0 7.27 5.10 0 6 0 -1.23 3.61 0 7 0 2.38 4.32 0 -7 0 -4.13 3.89 0 -7 0 0.13 4.68 0 7 0 3.78 4.59 0 8 0 7.12 4.88 0 -8 0 -1.87 4.70 0 8 0 4.66 5.30 0 -8 0 5.97 4.91 0 9 0 -0.81 5.03 0 -9 0 -2.24 3.84 0 -9 0 -0.52 4.36 0 -10 0 97.15 15.55 0 10 0 120.46 16.38 0 11 0 -2.30 6.18 0 -11 0 5.56 6.79 0 -11 0 -1.23 6.04 0 -12 0 187.22 21.27 0 12 0 197.04 19.47 0 -12 0 152.60 22.49 0 -13 0 6.76 9.74 0 -13 0 -0.58 8.51 0 -14 0 164.00 24.81 0 -15 0 -21.47 7.88 0 -16 0 499.95 41.76 0 -17 0 17.18 11.98 0 -18 0 9.09 14.16 1 -2 0 0.28 2.43 -1 -2 0 -0.84 1.68 -1 2 0 1.69 2.50 -1 2 0 -1.45 2.34 1 -2 0 0.56 2.33 -1 -2 0 0.94 1.60 -1 3 0 316.71 16.16 1 3 0 335.10 14.54 -1 3 0 297.98 16.72 1 -3 0 306.76 16.93 1 -3 0 330.79 16.42 -1 -3 0 320.06 14.99 -1 -3 0 321.62 15.03 -1 4 0 149.24 11.65 1 4 0 169.30 10.16 1 -4 0 148.73 11.72 1 4 0 145.42 10.10 -1 4 0 146.79 10.88 -1 -4 0 151.12 10.44 1 -4 0 161.25 11.22 -1 -4 0 144.98 10.20 1 -5 0 1359.32 54.45 -1 5 0 1328.04 54.22 -1 -5 0 1358.41 51.64 -1 -5 0 1360.01 52.31 -1 5 0 1319.46 52.35 1 -5 0 1350.40 52.90 1 5 0 1427.31 51.00 -1 6 0 -2.10 3.53 -1 6 0 -6.41 3.51 -1 -6 0 -1.26 3.70 1 -6 0 3.04 4.92 1 6 0 2.06 4.02 -1 -6 0 -0.84 3.69 1 -6 0 3.84 4.38 1 -7 0 -1.48 3.59 -1 7 0 1.70 4.99 1 7 0 2.73 4.87 -1 -7 0 5.31 4.71 1 -7 0 10.42 5.94 -1 7 0 2.55 4.12 -1 -7 0 5.38 4.71 -1 -8 0 94.59 11.71 1 -8 0 107.60 15.74 -1 8 0 116.93 12.82 1 8 0 98.91 12.60 1 -8 0 104.10 12.56 -1 -8 0 107.34 12.39 -1 8 0 99.50 14.56 -1 9 0 -4.97 3.82 1 -9 0 6.67 5.71 -1 -9 0 -6.51 4.18 -1 9 0 0.98 5.23 -1 -9 0 -2.36 4.43 1 -9 0 3.45 6.48 1 9 0 -6.97 4.39 1 -10 0 8.71 7.25 1 -10 0 -4.80 5.01 -1 -10 0 -1.05 5.43 1 10 0 2.76 5.81 -1 10 0 -0.40 5.95 -1 -10 0 5.59 6.29 -1 -11 0 22.54 10.06 -1 -11 0 41.99 11.42 1 -11 0 31.52 11.36 -1 11 0 10.24 7.91 1 -11 0 31.41 10.09 1 -12 0 10.97 9.67 1 -12 0 19.20 9.66 -1 -12 0 -6.34 7.15 -1 12 0 1.70 8.13 -1 -13 0 4.31 8.03 -1 13 0 11.51 10.05 -1 -13 0 7.00 8.71 1 -13 0 10.04 10.02 1 -14 0 134.54 23.51 -1 -14 0 110.33 18.85 1 -15 0 62.46 16.48 -1 -15 0 52.33 16.38 -1 -16 0 80.81 19.43 1 -16 0 26.63 15.13 -1 -17 0 2.47 11.97 1 -17 0 -5.55 12.74 -1 -18 0 -3.76 14.71 1 -18 0 23.05 13.33 -2 0 0 198.85 21.64 2 0 0 196.21 22.66 -2 1 0 0.52 1.62 -2 1 0 -0.38 1.68 -2 -1 0 -0.55 0.67 2 -1 0 -1.28 1.74 2 -1 0 1.29 1.59 -2 2 0 7.81 3.91 2 -2 0 7.86 4.03 2 -2 0 8.46 3.64 -2 2 0 13.63 4.01 2 -3 0 70.91 8.66 -2 3 0 84.49 9.06 -2 -3 0 73.32 5.97 2 -3 0 91.02 8.83 -2 3 0 70.63 8.70 -2 -3 0 86.54 6.34 2 -4 0 69.89 9.96 -2 4 0 53.23 8.46 -2 4 0 73.58 9.46 -2 -4 0 48.62 5.71 2 -4 0 65.86 8.62 -2 -4 0 54.94 6.20 -2 5 0 43.38 7.36 2 -5 0 43.05 8.84 -2 -5 0 46.79 6.98 -2 -5 0 35.29 6.02 -2 5 0 25.22 6.74 2 -5 0 34.72 7.80 -2 -6 0 58.03 8.74 2 -6 0 57.87 10.16 -2 6 0 45.90 9.23 -2 6 0 53.19 10.75 2 -6 0 41.52 9.41 -2 -6 0 61.19 8.74 2 -7 0 2.72 4.41 -2 -7 0 6.23 4.69 -2 -7 0 5.63 5.07 2 -7 0 4.41 5.46 -2 7 0 0.86 4.59 -2 7 0 10.48 5.79 2 -8 0 8.99 6.20 -2 -8 0 4.86 4.52 -2 -8 0 -0.38 4.49 2 -8 0 3.29 6.18 -2 8 0 7.47 6.18 -2 8 0 6.95 5.50 -2 9 0 5.03 6.16 -2 9 0 0.81 4.61 2 -9 0 -0.13 4.94 -2 -9 0 4.49 5.43 -2 -10 0 3.79 5.54 2 -10 0 -4.84 6.15 -2 -10 0 9.96 6.57 -2 10 0 2.32 6.31 2 -10 0 -3.73 6.56 -2 10 0 9.68 7.85 2 -11 0 25.56 10.19 -2 11 0 30.74 10.70 -2 -11 0 33.10 10.44 -2 -11 0 43.26 10.56 2 -11 0 20.53 10.35 -2 -12 0 31.53 11.32 2 -12 0 57.97 14.60 -2 -12 0 32.32 11.01 -2 12 0 42.97 12.48 2 -12 0 45.19 14.18 2 -13 0 14.22 11.05 -2 -13 0 34.86 11.94 -2 -13 0 39.09 11.20 -2 13 0 40.37 12.84 -2 -14 0 9.19 9.46 -2 14 0 15.13 11.76 2 -14 0 -1.73 9.13 2 -15 0 19.02 13.41 -2 -15 0 27.55 12.50 2 -16 0 7.32 11.53 -2 -16 0 6.83 10.34 -2 -17 0 19.20 13.26 2 -17 0 -1.15 11.09 2 -18 0 14.08 12.83 -2 -18 0 3.07 12.51 3 0 0 -1.42 1.77 -3 0 0 -0.85 0.91 -3 0 0 0.31 2.03 -3 1 0 610.93 24.97 -3 -1 0 594.62 21.62 3 1 0 579.81 21.55 3 -1 0 587.85 22.27 -3 1 0 604.06 22.81 3 -1 0 616.54 24.97 -3 2 0 647.19 27.22 -3 2 0 694.14 29.63 3 -2 0 694.18 27.23 3 -2 0 702.45 29.74 3 -3 0 1771.76 63.25 -3 3 0 1732.09 63.49 -3 3 0 1705.28 65.36 3 -3 0 1768.89 66.08 -3 4 0 947.36 40.29 3 -4 0 913.04 39.99 3 -4 0 912.92 37.66 -3 -4 0 952.58 33.94 -3 -4 0 881.93 33.90 -3 4 0 855.22 37.50 -3 5 0 56.11 9.55 -3 -5 0 49.69 6.89 3 -5 0 56.52 9.70 -3 5 0 59.51 10.62 3 -5 0 68.07 9.81 -3 -5 0 50.34 6.28 -3 -6 0 10.10 4.56 -3 -6 0 10.12 4.97 -3 6 0 19.23 7.57 3 -6 0 15.44 6.90 -3 6 0 15.33 6.14 3 -6 0 16.91 6.20 -3 -7 0 100.54 10.64 -3 7 0 130.83 13.71 3 -7 0 134.15 13.66 3 -7 0 126.67 14.49 -3 7 0 115.83 18.67 -3 -7 0 118.84 11.44 -3 8 0 23.42 8.47 3 -8 0 26.65 9.38 -3 8 0 21.65 7.94 -3 -8 0 19.15 6.23 3 -8 0 22.19 8.13 3 -9 0 134.34 19.26 -3 9 0 157.84 16.84 -3 -9 0 139.11 14.01 -3 -9 0 130.87 13.98 3 -9 0 94.12 14.78 -3 9 0 149.41 16.51 3 -10 0 3.90 7.00 -3 -10 0 13.57 6.98 3 -10 0 -3.50 6.46 -3 -10 0 -2.25 5.81 -3 10 0 -4.68 5.04 -3 10 0 1.11 7.08 3 -11 0 96.36 18.14 -3 -11 0 54.87 11.56 -3 11 0 37.71 12.09 -3 -11 0 64.04 12.76 3 -11 0 69.13 15.63 -3 11 0 68.08 13.91 -3 -12 0 7.83 8.12 3 -12 0 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1557.99 64.77 -4 -7 0 1525.44 60.02 -4 -7 0 1618.55 60.39 4 -7 0 1626.48 68.77 -4 -8 0 34.05 7.40 -4 -8 0 37.57 8.00 4 -8 0 28.64 10.22 -4 8 0 38.61 10.71 -4 8 0 39.84 10.96 4 -8 0 35.32 9.85 4 -9 0 -6.07 5.07 -4 9 0 9.85 7.89 -4 -9 0 13.69 6.35 4 -9 0 11.82 7.31 -4 -9 0 2.71 4.09 -4 9 0 -7.37 4.04 -4 -10 0 119.84 14.47 -4 -10 0 175.07 16.08 -4 10 0 87.09 14.85 4 -10 0 108.92 16.90 4 -10 0 127.13 20.40 -4 10 0 132.62 21.30 -4 -11 0 3.43 5.85 -4 -11 0 -3.53 5.30 4 -11 0 -0.12 7.62 -4 11 0 -0.07 6.92 -4 11 0 -5.53 7.46 -4 -12 0 8.36 7.37 4 -12 0 -3.11 7.93 -4 12 0 20.25 10.16 -4 -12 0 9.03 8.10 -4 12 0 8.02 9.74 -4 13 0 53.97 14.83 -4 -13 0 81.66 14.34 -4 -13 0 94.88 17.34 4 -13 0 41.73 14.85 4 -14 0 6.52 11.02 -4 14 0 -10.30 7.70 -4 -14 0 13.03 9.54 4 -15 0 14.85 11.62 -4 15 0 7.15 10.93 -4 -15 0 13.31 9.11 -4 -16 0 6.66 10.13 -4 16 0 14.62 12.91 4 -16 0 19.75 14.78 4 -17 0 -1.14 12.36 -4 -17 0 9.35 10.65 -4 -18 0 44.16 14.45 4 -18 0 45.72 19.25 -5 0 0 -1.98 1.50 -5 0 0 -0.87 2.65 5 0 0 4.15 3.08 -5 -1 0 127.97 8.52 5 -1 0 147.12 7.46 -5 1 0 141.31 10.86 -5 1 0 127.01 8.29 5 -1 0 126.42 10.23 5 1 0 126.83 8.28 -5 2 0 157.00 12.41 -5 2 0 136.27 10.03 5 -2 0 152.60 9.57 -5 -2 0 139.39 7.75 5 -2 0 158.51 12.39 5 -3 0 1140.81 47.24 -5 3 0 1141.43 47.35 -5 3 0 1079.52 43.93 -5 -3 0 1093.32 38.43 5 -3 0 1090.67 42.87 -5 4 0 28.37 7.24 5 -4 0 16.82 5.70 -5 4 0 21.53 7.05 5 -4 0 30.08 8.23 5 -5 0 84.30 11.33 -5 5 0 91.78 12.70 5 -5 0 72.03 12.37 -5 -5 0 71.85 6.69 -5 -5 0 66.09 6.04 -5 5 0 67.99 12.09 -5 -6 0 283.47 15.34 -5 6 0 289.16 25.94 -5 -6 0 276.80 14.95 -5 6 0 265.59 19.68 5 -6 0 278.52 21.77 5 -6 0 337.19 21.11 -5 7 0 1600.49 70.85 -5 -7 0 1624.24 60.51 5 -7 0 1558.38 72.21 -5 7 0 1609.44 67.37 5 -7 0 1655.25 66.91 -5 -7 0 1641.56 61.07 -5 8 0 42.58 10.93 -5 -8 0 42.14 8.10 -5 8 0 46.97 11.97 5 -8 0 35.10 9.56 -5 -8 0 34.42 7.11 5 -8 0 54.66 13.10 5 -9 0 465.91 32.68 -5 -9 0 464.95 25.25 -5 -9 0 435.60 25.39 -5 9 0 458.53 32.85 5 -9 0 458.60 29.43 -5 9 0 421.10 29.13 5 -10 0 -2.11 7.31 5 -10 0 3.34 6.87 -5 -10 0 3.72 5.95 -5 -10 0 2.42 4.97 -5 10 0 1.27 7.28 -5 10 0 5.08 7.00 -5 -11 0 83.39 14.69 5 -11 0 94.07 19.54 -5 11 0 61.24 15.53 -5 -11 0 91.18 13.75 5 -11 0 160.18 19.38 -5 11 0 79.01 16.21 -5 12 0 39.29 13.06 -5 12 0 53.07 15.20 -5 -12 0 46.55 10.97 5 -12 0 62.05 16.61 -5 -12 0 54.80 11.62 -5 -13 0 49.28 16.56 -5 -13 0 71.64 15.44 -5 13 0 54.15 14.09 5 -13 0 60.06 17.28 5 -14 0 -8.52 8.98 -5 14 0 -1.17 9.29 -5 -14 0 3.63 8.53 5 -15 0 18.28 12.71 -5 15 0 13.91 12.05 5 -16 0 -10.25 10.82 -5 16 0 -6.33 12.29 -5 -16 0 -7.76 8.10 -5 -17 0 26.96 12.12 5 -17 0 31.09 16.46 -5 17 0 45.58 16.47 6 0 0 174.49 11.85 -6 0 0 186.19 8.66 -6 0 0 175.34 12.00 -6 1 0 0.15 2.39 6 1 0 2.63 2.76 -6 1 0 0.20 2.94 6 -1 0 2.73 1.71 -6 -1 0 -0.72 2.22 6 -1 0 0.02 3.46 6 -2 0 86.88 10.03 -6 2 0 76.13 7.82 6 -2 0 88.58 7.35 -6 -2 0 77.29 6.16 -6 2 0 77.62 9.51 -6 3 0 4.69 4.47 -6 -3 0 7.28 2.25 6 -3 0 1.66 4.13 6 -3 0 7.83 3.91 -6 3 0 10.42 5.87 -6 -4 0 22.65 3.29 -6 4 0 32.35 7.95 6 -4 0 24.55 7.99 6 -4 0 25.43 6.55 -6 4 0 41.66 9.40 -6 5 0 9.72 6.17 -6 5 0 5.49 5.21 6 -5 0 23.00 7.93 6 -5 0 11.45 5.73 -6 6 0 37.53 9.14 6 -6 0 22.57 8.75 -6 -6 0 37.18 5.22 -6 6 0 31.71 9.57 -6 -6 0 33.77 5.75 6 -6 0 38.93 8.65 -6 7 0 32.79 13.90 6 -7 0 28.52 10.58 -6 7 0 14.99 8.72 6 -7 0 40.07 9.35 -6 -7 0 15.65 4.46 -6 -7 0 13.74 5.23 -6 -8 0 8.59 5.04 -6 8 0 4.63 7.22 6 -8 0 3.04 5.63 -6 -8 0 9.63 4.40 -6 8 0 -0.68 4.69 6 -8 0 3.74 7.88 -6 -9 0 45.41 8.19 6 -9 0 60.24 14.14 6 -9 0 48.54 12.15 -6 9 0 60.99 14.25 -6 -9 0 55.17 9.55 -6 9 0 59.72 13.35 -6 10 0 5.24 8.29 6 -10 0 12.18 10.12 6 -10 0 6.48 8.99 -6 -10 0 13.27 5.78 -6 10 0 2.96 7.15 -6 -10 0 2.13 5.78 6 -11 0 160.87 22.87 -6 11 0 171.16 23.52 -6 -11 0 137.17 14.44 -6 -11 0 140.97 16.34 6 -11 0 158.67 25.77 -6 11 0 169.12 37.85 -6 12 0 26.78 13.88 6 -12 0 5.08 9.44 -6 -12 0 27.39 9.21 -6 -12 0 49.26 11.30 -6 12 0 21.37 12.59 6 -13 0 21.02 12.19 -6 13 0 12.96 10.23 -6 -13 0 20.36 9.50 -6 -13 0 36.49 12.79 -6 14 0 20.86 12.94 -6 -14 0 16.48 13.03 6 -14 0 26.20 13.66 -6 15 0 -0.76 12.05 -6 -15 0 4.30 7.29 6 -15 0 5.08 12.64 -6 -16 0 28.16 11.71 6 -16 0 14.71 13.11 -6 16 0 21.99 14.76 6 -17 0 25.55 15.49 -6 17 0 16.95 14.78 -6 -17 0 2.71 10.72 7 0 0 -0.93 3.25 -7 0 0 -0.15 1.86 -7 0 0 3.30 3.50 7 -1 0 1.16 1.65 -7 1 0 -0.41 2.61 7 -1 0 1.49 4.09 7 1 0 2.02 3.16 -7 1 0 5.01 4.28 -7 -1 0 2.31 3.13 -7 2 0 111.99 11.42 7 -2 0 93.31 11.22 7 2 0 96.99 7.66 7 -2 0 96.82 7.64 -7 2 0 94.43 9.32 -7 -2 0 86.41 7.54 -7 -3 0 6.45 2.65 7 -3 0 -3.68 2.92 -7 3 0 4.42 4.80 -7 3 0 6.68 5.03 7 -3 0 -0.03 4.81 -7 4 0 169.78 15.95 -7 -4 0 142.89 8.12 7 -4 0 152.08 12.27 -7 4 0 148.88 13.78 7 -4 0 161.58 15.98 7 -5 0 115.63 16.54 -7 5 0 106.50 12.73 -7 -5 0 108.79 6.71 7 -5 0 125.24 12.24 -7 5 0 126.61 14.41 7 -6 0 34.37 12.28 -7 6 0 34.98 10.51 -7 -6 0 40.30 4.73 7 -6 0 70.68 11.66 -7 6 0 47.53 10.75 7 -7 0 92.71 17.55 -7 -7 0 80.10 7.18 -7 7 0 88.96 16.92 7 -7 0 102.67 14.90 -7 -7 0 82.53 8.55 -7 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35.92 7.01 8 2 0 334.46 16.77 8 -2 0 309.81 20.99 -8 -2 0 314.03 16.78 8 -2 0 319.67 15.14 -8 2 0 298.38 17.72 -8 2 0 353.87 22.12 -8 -3 0 36.35 5.46 -8 3 0 41.25 9.44 -8 3 0 47.24 8.93 8 -3 0 42.74 7.06 8 -3 0 28.65 8.93 8 -4 0 1.07 5.51 8 -4 0 10.45 4.81 -8 4 0 2.58 5.00 -8 -4 0 6.97 2.63 -8 4 0 2.21 4.78 -8 5 0 83.25 14.39 8 -5 0 104.94 10.80 -8 -5 0 93.33 6.17 -8 5 0 114.03 15.01 8 -5 0 72.65 14.19 -8 6 0 19.66 8.85 -8 -6 0 19.18 3.29 8 -6 0 14.65 5.94 -8 6 0 22.00 12.45 8 -6 0 30.70 11.12 -8 -6 0 22.89 3.46 8 -7 0 23.62 7.98 -8 -7 0 19.54 3.63 -8 7 0 24.51 9.10 -8 7 0 22.64 8.63 8 -7 0 15.97 8.93 -8 -7 0 20.26 5.11 8 -8 0 14.30 8.01 -8 8 0 6.43 6.11 -8 -8 0 5.22 3.23 -8 -8 0 11.60 4.81 8 -8 0 12.53 9.84 -8 8 0 11.67 8.51 -8 9 0 69.91 15.34 -8 -9 0 80.07 12.95 -8 9 0 103.91 18.62 8 -9 0 71.15 17.23 -8 -9 0 76.09 8.31 8 -9 0 85.75 15.61 -8 -10 0 8.85 4.92 8 -10 0 2.38 9.12 -8 10 0 11.71 10.82 -8 10 0 5.71 11.94 -8 -10 0 16.57 8.45 -8 -11 0 6.32 4.71 -8 11 0 15.86 9.09 8 -11 0 14.02 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109.05 16.32 9 -6 0 118.16 15.35 9 -6 0 98.20 17.08 -9 6 0 106.46 17.94 -9 -6 0 92.17 5.77 -9 -7 0 163.80 8.08 9 -7 0 170.02 16.16 -9 -7 0 171.80 8.02 -9 -7 0 168.13 10.88 -9 7 0 176.53 19.70 9 -7 0 145.06 21.67 -9 7 0 158.62 18.53 -9 8 0 16.74 10.26 9 -8 0 17.57 9.96 9 -8 0 17.11 8.19 -9 -8 0 21.00 6.03 -9 8 0 35.04 12.34 -9 -8 0 19.09 3.20 -9 -8 0 19.75 3.31 -9 -9 0 177.01 14.86 -9 9 0 182.34 21.93 9 -9 0 190.57 23.33 -9 9 0 187.10 21.34 9 -9 0 169.13 19.60 -9 -9 0 197.61 10.77 -9 10 0 95.21 18.76 9 -10 0 112.37 19.52 -9 -10 0 108.60 8.61 -9 -10 0 113.79 14.85 9 -10 0 115.82 22.70 -9 -11 0 50.76 7.16 9 -11 0 62.99 17.04 9 -11 0 66.20 16.86 -9 11 0 76.76 17.82 -9 -11 0 59.23 12.18 9 -12 0 103.32 23.21 -9 -12 0 84.83 17.83 -9 12 0 86.44 20.81 -9 -12 0 87.75 9.59 -9 13 0 59.97 18.50 9 -13 0 78.68 20.76 -9 -13 0 80.25 25.28 -9 -13 0 84.13 10.23 -9 14 0 0.85 10.90 -9 -14 0 16.76 6.05 -9 -14 0 -15.49 9.46 9 -14 0 13.66 12.40 -9 -15 0 17.10 6.53 -9 15 0 8.91 14.93 9 -15 0 25.19 15.55 9 -16 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114.50 11.55 -12 2 0 97.96 15.40 12 -2 0 91.57 15.61 -12 -2 0 87.98 6.26 -12 2 0 107.48 11.93 -12 -2 0 95.34 11.17 -12 -3 0 84.88 9.82 -12 3 0 99.65 14.41 -12 3 0 84.21 15.14 12 -3 0 102.60 16.85 12 -3 0 91.86 7.76 12 -4 0 -1.45 3.71 -12 4 0 8.51 7.43 12 -4 0 4.37 7.23 -12 4 0 6.12 6.36 -12 -4 0 -1.24 3.10 12 -5 0 42.38 9.26 12 -5 0 34.29 12.43 -12 5 0 55.68 12.80 -12 5 0 30.05 11.16 -12 -5 0 43.09 6.28 -12 -6 0 21.69 3.04 -12 6 0 28.14 10.62 12 -6 0 17.08 7.36 -12 6 0 48.37 12.33 12 -6 0 45.89 14.33 -12 7 0 204.23 22.33 -12 7 0 209.02 29.44 12 -7 0 167.91 17.89 12 -7 0 181.10 26.87 -12 8 0 7.84 7.78 12 -8 0 12.61 9.60 -12 8 0 6.00 9.79 -12 -8 0 9.41 4.65 12 -8 0 19.49 8.66 -12 -9 0 18.03 6.93 12 -9 0 6.86 11.72 -12 9 0 55.67 15.20 12 -9 0 39.40 12.13 -12 9 0 -2.63 8.77 -12 10 0 73.94 18.80 12 -10 0 77.94 19.04 -12 -10 0 77.29 15.55 12 -10 0 42.90 15.15 12 -11 0 9.11 11.84 -12 -11 0 4.59 7.88 -12 11 0 9.13 10.82 12 -12 0 11.02 11.60 -12 12 0 -14.04 12.16 -12 -12 0 -10.16 9.56 -12 13 0 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29.36 9.26 -20 -2 -6 36.42 17.75 -20 2 6 57.48 15.04 20 -3 -6 31.53 13.56 -20 3 -6 -2.22 10.98 -20 -3 6 14.84 7.71 -20 -3 -6 1.78 10.68 -20 3 6 12.35 14.13 20 -3 6 -4.11 11.85 20 -4 -6 -6.88 8.92 -20 -4 6 1.72 6.86 -20 4 -6 19.02 14.99 -20 4 6 -16.01 10.40 -20 -4 -6 2.67 10.16 20 -4 6 7.69 12.20 -20 5 -6 17.78 15.65 -20 -5 6 44.29 8.15 20 -5 6 18.65 16.00 -20 -5 -6 14.10 9.23 -20 5 6 0.03 10.78 -20 -6 6 9.77 6.49 -20 6 -6 15.93 12.84 20 -6 -6 -3.40 11.11 20 -6 6 17.67 14.37 -20 -6 -6 -15.23 7.04 -20 -7 6 -0.15 5.74 20 -7 -6 10.67 12.51 -20 7 6 -8.38 12.01 20 -7 6 -5.56 9.97 20 -8 -6 -1.62 11.94 20 -8 -6 14.33 9.72 -20 8 -6 16.23 14.35 -20 -8 6 -6.07 5.77 20 -8 6 12.32 8.49 20 -8 6 33.43 16.39 20 -8 6 9.46 7.31 -20 -8 -6 2.80 5.40 -20 8 6 4.65 15.64 21 0 -6 -2.26 7.95 -21 0 6 7.37 9.30 -21 -1 6 -10.39 7.91 21 -1 -6 25.41 11.45 -21 -1 -6 4.68 12.27 21 1 -6 22.58 9.91 -21 1 6 15.93 13.62 21 -2 -6 4.79 9.58 -21 -2 6 7.73 8.51 -21 -2 -6 23.81 10.82 -21 2 6 4.96 9.79 21 -3 -6 19.48 14.52 -21 3 -6 66.34 22.02 -21 3 6 22.75 13.34 -21 -3 -6 17.59 11.64 21 -3 6 18.47 13.76 -21 -4 6 3.66 6.90 -21 4 -6 6.64 15.67 21 -4 -6 -14.38 9.72 -21 -4 -6 -9.75 9.76 -21 4 6 -0.19 11.80 21 -4 6 27.80 15.81 21 -5 -6 5.64 12.57 -21 5 -6 20.13 20.90 -21 -5 6 16.92 8.44 -21 -5 -6 11.99 10.71 21 -5 6 56.44 20.04 -21 6 -6 -8.82 14.41 -21 -6 6 14.40 7.55 21 -6 -6 15.74 14.94 -21 6 6 9.89 13.13 21 -6 6 32.83 17.75 -21 -6 -6 7.13 9.01 21 -7 -6 14.78 13.86 -21 -7 6 2.47 6.84 -21 7 -6 61.69 19.86 -21 7 6 -5.13 14.81 21 -7 6 41.23 18.11 -22 0 6 41.40 17.24 22 0 -6 68.13 15.16 22 -1 -6 -2.39 8.96 -22 -1 6 -6.84 8.53 22 1 -6 -2.53 8.48 -22 1 6 2.92 11.66 22 -2 -6 -18.74 9.15 -22 -2 6 3.96 9.32 -22 -2 -6 14.00 13.53 -22 2 6 -15.66 8.23 -22 -3 6 26.77 12.26 22 -3 -6 8.30 12.81 22 -3 6 30.79 16.20 -22 -3 -6 36.05 14.84 -22 3 6 56.38 16.70 22 -4 -6 23.22 14.53 -22 4 -6 -0.50 13.35 -22 -4 6 11.02 8.62 -22 4 6 22.57 19.05 -22 -4 -6 -11.22 12.79 22 -4 6 15.39 14.82 0 0 7 3.62 3.08 0 0 -7 0.73 2.55 0 -1 -7 2006.73 70.29 0 -1 7 1999.49 70.52 0 1 7 1995.65 70.48 0 2 7 -1.88 2.87 0 -2 -7 -0.12 2.60 0 2 -7 -3.62 2.66 0 -3 -7 914.08 36.68 0 3 7 922.60 37.33 0 3 -7 924.19 38.82 0 -4 -7 3.41 3.81 0 -4 7 9.66 4.92 0 4 -7 6.98 4.22 0 4 7 2.51 4.24 0 5 7 4093.33 145.72 0 -5 -7 4221.47 145.48 0 -5 7 4236.97 146.93 0 5 -7 4237.36 147.25 0 -6 -7 5.72 4.92 0 6 7 8.20 5.61 0 -6 7 9.40 5.14 0 6 -7 6.48 4.57 0 -6 7 3.24 5.67 0 -7 -7 3.41 4.60 0 7 -7 9.73 5.81 0 7 7 -1.83 4.82 0 -7 7 7.02 5.33 0 -7 7 6.75 5.99 0 -8 -7 0.74 4.56 0 -8 7 -4.30 4.11 0 -8 7 -1.99 5.22 0 8 -7 -3.47 3.96 0 -8 -7 -0.41 6.45 0 8 7 0.46 5.39 0 9 -7 461.07 30.60 0 -9 7 489.72 31.15 0 -9 -7 544.69 35.25 0 -9 7 528.21 31.37 0 9 7 516.60 30.24 0 -9 -7 494.41 29.92 0 10 -7 5.91 6.77 0 -10 -7 6.01 8.74 0 10 7 14.87 8.50 0 -10 7 -0.85 6.92 0 -10 -7 17.28 7.95 0 -10 7 1.02 6.25 0 -11 7 323.62 25.89 0 -11 -7 254.29 26.72 0 -11 7 226.91 43.20 0 11 7 261.19 23.10 0 11 -7 259.41 24.19 0 12 7 9.91 9.55 0 -12 7 -12.17 9.19 0 12 -7 5.60 7.31 0 -12 -7 -5.63 7.35 0 -12 -7 -17.39 7.18 0 -12 7 1.39 7.20 0 13 -7 119.42 20.24 0 -13 -7 118.47 22.45 0 13 7 110.20 18.41 0 -13 7 151.99 22.57 0 -14 7 -13.68 6.17 0 -14 -7 1.77 10.15 0 14 7 -1.59 8.67 0 -15 7 -6.80 8.33 0 15 7 20.42 12.31 0 15 -7 6.20 11.33 0 -15 -7 11.81 12.08 0 -16 7 -3.29 9.59 0 16 7 -5.00 8.28 0 -16 -7 -18.76 9.15 0 17 7 16.63 13.08 0 -17 -7 11.35 14.20 0 -17 7 -17.70 9.39 1 0 7 -0.73 2.59 1 0 -7 -1.68 2.24 -1 0 7 0.33 2.65 -1 0 -7 -2.44 2.31 1 -1 -7 116.46 8.53 -1 -1 7 108.37 8.55 1 1 7 112.26 8.45 -1 1 7 128.76 8.97 -1 -1 -7 102.62 8.03 1 -1 7 110.98 8.68 1 2 7 641.29 26.84 -1 2 -7 632.00 29.46 1 -2 -7 634.32 26.83 -1 2 7 649.04 27.52 -1 -2 -7 638.27 26.46 1 -3 -7 202.37 13.08 1 3 7 245.96 14.14 -1 3 -7 219.84 15.19 1 3 -7 239.21 14.59 -1 3 7 223.94 14.32 -1 -3 -7 248.70 13.75 -1 4 -7 42.18 8.26 1 4 7 33.41 7.09 1 -4 -7 42.28 7.15 1 -4 7 26.41 6.93 -1 4 7 35.07 7.31 1 4 -7 33.25 6.94 -1 -4 -7 41.83 7.26 -1 -5 7 398.92 21.93 -1 5 -7 403.85 23.90 1 5 7 415.82 22.39 1 -5 -7 394.72 22.02 1 -5 7 414.47 23.82 1 -5 7 424.44 24.35 -1 5 7 399.75 22.92 -1 -5 -7 436.15 22.16 1 5 -7 441.18 22.88 1 -6 -7 6.98 4.84 1 6 7 21.53 6.78 -1 6 -7 11.08 5.54 -1 -6 7 21.42 6.13 1 -6 7 18.23 7.43 1 6 -7 17.02 5.82 1 -6 7 26.45 7.24 -1 6 7 1.85 5.35 1 -7 -7 232.57 18.15 -1 -7 7 259.91 18.43 1 -7 -7 266.14 22.59 -1 -7 7 272.42 19.76 -1 7 -7 282.49 20.93 1 7 7 273.29 18.84 1 7 -7 253.21 18.65 1 -7 7 299.32 20.90 -1 -7 -7 288.99 18.98 -1 7 7 253.72 19.50 1 -7 7 282.02 20.79 1 -8 -7 25.96 9.96 -1 -8 7 28.61 8.88 -1 8 -7 20.01 7.74 1 -8 -7 31.99 8.86 1 8 7 24.09 7.45 -1 -8 7 13.61 6.37 -1 8 7 -3.37 11.76 1 -8 7 28.52 8.74 1 8 -7 14.74 6.02 -1 -8 -7 32.87 7.90 1 -8 7 20.45 7.71 -1 -9 7 52.90 12.72 -1 -9 7 43.25 9.93 1 9 7 68.15 11.97 -1 9 -7 59.48 12.26 1 -9 -7 61.56 14.50 1 -9 -7 70.85 13.71 -1 -9 -7 63.21 13.39 -1 9 7 41.02 11.06 1 -9 7 81.09 14.84 1 9 -7 57.04 12.01 -1 -9 -7 53.39 10.71 1 -9 7 64.41 16.09 -1 -10 7 184.11 18.71 -1 -10 7 168.48 19.66 1 10 7 190.80 18.76 -1 10 -7 198.55 20.50 1 -10 -7 165.55 18.61 1 -10 -7 193.30 21.98 1 -10 7 172.67 19.95 -1 -10 -7 186.46 21.67 -1 10 7 174.92 19.40 -1 -10 -7 172.88 17.83 1 10 -7 231.78 19.66 1 -10 7 197.50 19.91 -1 -11 7 112.48 25.99 1 11 7 98.89 15.98 1 -11 -7 136.72 22.80 1 -11 -7 108.09 19.95 -1 11 -7 77.38 15.45 -1 -11 7 103.58 17.05 1 -11 7 94.56 17.40 -1 -11 -7 103.66 19.14 -1 -11 -7 128.68 19.19 -1 11 7 82.08 15.29 1 -11 7 91.27 17.39 1 11 -7 103.77 17.74 1 -12 -7 94.56 17.15 1 12 7 64.23 13.84 1 -12 -7 66.73 17.70 -1 -12 7 50.22 14.30 -1 12 -7 94.61 18.41 -1 -12 7 108.80 17.66 -1 -12 -7 30.20 13.24 -1 12 7 89.48 17.28 1 12 -7 100.15 17.23 1 -12 7 82.01 17.57 1 -12 7 70.51 16.17 -1 -12 -7 93.93 16.11 -1 -13 7 53.77 14.54 1 13 7 36.60 12.26 -1 13 -7 61.22 15.44 1 -13 -7 65.06 17.60 1 -13 7 45.02 14.17 -1 13 7 50.92 13.66 1 13 -7 52.25 14.59 -1 -13 -7 49.33 14.90 -1 -14 7 24.94 12.19 -1 14 -7 18.54 11.54 1 -14 -7 44.99 17.09 1 14 7 30.87 12.89 1 -14 7 71.97 17.04 -1 14 7 41.34 14.05 1 14 -7 38.49 14.73 -1 -14 -7 40.46 15.41 1 15 7 5.76 9.84 -1 -15 7 -8.58 9.35 1 -15 -7 7.96 11.47 -1 15 -7 11.54 13.21 -1 15 7 11.34 11.03 -1 -15 -7 6.35 11.54 1 -15 7 12.09 11.90 1 -16 -7 -0.58 13.25 -1 -16 7 27.31 13.12 1 16 7 -4.23 8.30 1 -16 7 3.44 10.44 -1 -16 -7 6.72 11.31 -1 16 7 4.56 10.80 -1 -17 7 -13.14 9.06 1 -17 -7 7.86 13.61 -1 -17 -7 -10.62 11.48 1 -17 7 0.50 10.64 2 0 -7 86.80 7.43 2 0 7 109.03 7.94 -2 0 7 104.34 8.29 -2 0 -7 111.54 8.01 -2 -1 7 5.96 3.41 2 1 7 4.12 2.95 2 -1 -7 3.85 2.84 -2 1 -7 7.88 4.45 2 -1 7 0.06 2.57 -2 1 7 1.46 3.23 -2 -1 -7 4.06 2.87 2 2 7 29.34 5.19 2 -2 -7 20.41 4.62 -2 2 -7 24.80 6.19 -2 2 7 20.18 5.14 -2 -2 -7 19.04 4.24 -2 3 -7 322.73 19.86 2 -3 -7 351.63 17.97 2 3 7 318.14 16.87 2 -3 7 295.32 19.34 -2 3 7 359.82 18.69 2 3 -7 358.54 17.93 -2 -3 -7 322.78 16.64 2 4 7 130.37 10.76 -2 4 -7 132.90 12.48 2 -4 -7 144.83 11.53 -2 -4 -7 104.73 9.66 2 4 -7 162.64 11.40 2 -4 7 145.74 13.25 -2 4 7 145.86 12.57 2 -4 7 130.17 12.64 2 -5 -7 132.86 14.33 -2 5 -7 162.07 14.72 2 5 7 150.44 12.38 2 -5 7 137.25 13.93 -2 -5 -7 164.11 12.37 2 5 -7 150.50 11.89 2 -5 7 203.78 18.94 -2 5 7 153.11 13.57 2 -6 -7 6.52 4.78 -2 -6 7 13.47 4.88 -2 6 -7 7.17 5.75 2 6 7 7.63 5.00 2 -6 -7 15.14 7.53 -2 6 7 11.52 6.46 -2 -6 -7 14.79 5.83 2 -6 7 10.86 6.37 2 6 -7 5.76 4.18 2 -6 7 11.85 6.91 2 -7 -7 70.74 11.51 -2 -7 7 75.71 10.87 -2 -7 7 67.51 11.51 -2 7 -7 82.00 16.17 2 7 7 74.04 10.70 2 -7 7 50.87 10.71 2 -7 7 64.60 11.85 2 7 -7 58.71 9.67 -2 -7 -7 74.92 11.04 -2 7 7 90.16 13.24 2 8 7 67.60 10.51 -2 8 -7 76.79 13.20 -2 -8 7 61.81 10.17 2 -8 -7 57.95 11.22 -2 -8 7 88.41 13.84 2 -8 -7 68.32 14.94 2 -8 7 58.83 12.27 -2 8 7 74.28 13.72 2 8 -7 70.34 11.20 2 -8 7 74.62 13.56 -2 -8 -7 76.71 12.62 2 9 7 25.94 8.73 -2 9 -7 33.85 11.04 2 -9 -7 30.58 9.40 2 -9 -7 45.86 13.05 -2 -9 7 47.08 9.83 -2 -9 7 6.36 8.00 -2 -9 -7 38.50 9.75 -2 -9 -7 17.12 9.17 2 -9 7 23.61 9.53 -2 9 7 21.28 9.40 2 -9 7 32.03 10.79 2 9 -7 24.18 8.23 2 10 7 27.14 9.81 2 -10 -7 26.06 9.45 -2 -10 7 26.76 10.48 -2 10 -7 29.20 10.38 2 -10 -7 12.18 10.24 -2 -10 7 25.07 9.21 -2 10 7 27.72 10.44 -2 -10 -7 26.73 10.57 2 -10 7 10.15 9.57 -2 -10 -7 16.06 8.17 2 -10 7 7.60 8.44 2 -11 -7 5.13 9.96 -2 -11 7 6.32 7.31 2 -11 -7 16.14 9.57 2 11 7 9.99 8.55 -2 11 -7 15.90 10.10 -2 -11 7 17.58 10.86 -2 11 7 24.36 11.33 2 -11 7 20.14 9.95 2 -11 7 18.40 11.61 2 11 -7 21.57 8.93 -2 -11 -7 21.18 10.37 -2 -11 -7 14.03 8.02 2 12 7 78.03 14.02 -2 -12 7 82.43 14.66 2 -12 -7 50.94 14.15 2 -12 -7 82.95 19.07 -2 12 -7 65.44 16.68 -2 -12 7 73.16 16.63 2 -12 7 81.75 23.67 -2 -12 -7 99.20 16.51 2 12 -7 70.18 14.15 2 -12 7 113.00 19.26 -2 -12 -7 71.99 16.45 -2 12 7 79.02 17.34 2 13 7 -5.77 7.65 -2 13 -7 24.04 13.83 2 -13 -7 5.76 10.88 -2 -13 7 -11.70 5.97 2 -13 7 -5.21 8.61 -2 -13 -7 9.34 9.09 2 13 -7 9.05 8.73 -2 13 7 -7.26 7.82 2 14 7 61.91 14.00 -2 -14 7 63.27 13.84 2 -14 -7 65.97 20.01 -2 14 -7 78.05 18.85 -2 14 7 55.40 15.30 2 14 -7 72.84 16.61 -2 -14 -7 71.18 18.64 2 -14 7 54.27 16.64 2 15 7 2.34 8.81 2 -15 -7 14.86 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11.40 1 -6 29 -4.24 12.02 -2 0 29 38.56 14.55 2 0 29 22.57 12.86 -2 -1 29 -10.20 10.64 2 1 29 -11.00 10.20 2 -1 29 -0.57 10.94 -2 1 29 -0.85 11.30 2 2 29 -7.28 11.18 -2 -2 29 -6.79 9.89 -2 2 29 -15.29 9.26 2 -2 29 -14.29 8.84 2 3 29 12.97 12.23 -2 -3 29 6.63 10.79 -2 3 29 -9.03 12.08 2 -3 29 -0.47 11.57 2 4 29 13.65 11.55 -2 -4 29 -1.50 10.91 -2 4 29 -23.83 9.13 2 -4 29 0.36 11.47 -2 -5 29 -10.28 11.69 2 5 29 19.75 13.12 -2 5 29 2.46 12.36 2 -5 29 -3.35 12.45 -2 -6 29 6.98 12.07 2 6 29 2.79 13.50 -2 6 29 6.87 12.99 2 -6 29 -2.31 12.56 -3 0 29 1.23 9.82 3 0 29 10.87 11.65 -3 -1 29 -12.23 10.06 3 1 29 -9.24 10.09 3 -1 29 -10.69 10.04 -3 1 29 -4.42 11.06 -3 -2 29 17.70 12.75 3 2 29 -3.60 10.75 3 -2 29 -3.86 10.19 -3 2 29 8.32 10.86 3 3 29 14.71 13.53 -3 -3 29 28.04 13.74 3 -3 29 -0.11 11.19 -3 3 29 41.08 15.93 -3 -4 29 11.00 12.21 3 4 29 20.10 12.06 -3 4 29 4.99 11.77 3 -4 29 -15.17 10.59 3 5 29 -2.29 10.67 -3 -5 29 -6.87 11.48 3 -5 29 -2.89 12.20 -3 5 29 20.74 13.42 3 6 29 25.40 14.39 -3 -6 29 6.10 11.52 -3 6 29 -10.16 12.61 3 -6 29 9.17 12.97 -4 0 29 4.74 9.88 4 0 29 0.64 11.19 -4 -1 29 -9.12 10.71 4 1 29 -7.21 9.65 4 -1 29 7.59 11.70 -4 1 29 6.79 12.53 -4 -2 29 8.36 12.52 4 2 29 -3.44 10.07 -4 2 29 -1.71 9.75 4 -2 29 -5.83 11.24 4 3 29 14.63 13.72 -4 -3 29 18.26 13.29 -4 3 29 16.34 12.46 4 -3 29 -4.63 9.42 -4 -4 29 20.89 12.36 4 4 29 -7.93 10.72 4 -4 29 16.34 12.95 -4 4 29 -16.45 9.41 4 5 29 4.27 11.75 -4 -5 29 -1.29 10.72 -4 5 29 9.40 12.93 4 -5 29 3.02 11.55 5 0 29 -7.80 10.85 -5 0 29 12.76 11.63 -5 -1 29 1.32 10.64 5 1 29 15.46 12.29 5 -1 29 5.05 10.48 -5 1 29 8.22 12.43 -5 -2 29 9.37 13.11 5 2 29 12.57 12.24 5 -2 29 13.07 12.01 -5 2 29 18.73 12.61 5 3 29 -9.27 10.69 -5 -3 29 -6.19 10.91 5 -3 29 -1.62 11.83 -5 3 29 5.14 12.97 5 4 29 5.41 11.31 -5 -4 29 35.47 13.52 -5 4 29 -6.94 11.87 5 -4 29 3.99 12.72 -5 -5 29 19.23 12.95 5 5 29 35.89 14.88 5 -5 29 21.45 14.79 -6 0 29 5.69 12.27 6 0 29 0.08 11.72 -6 -1 29 6.71 13.00 6 1 29 -10.92 9.51 -6 1 29 -2.56 11.82 6 -1 29 -15.46 8.97 -6 -2 29 4.84 11.44 6 2 29 16.23 12.73 6 -2 29 23.89 13.46 -6 2 29 6.66 13.61 -6 -3 29 -17.06 10.03 6 3 29 -12.27 8.37 -6 3 29 7.89 10.90 6 -3 29 2.65 11.11 -6 -4 29 2.31 10.42 6 4 29 0.08 10.31 6 -4 29 3.06 12.63 -6 4 29 4.81 12.33 7 0 29 7.85 10.45 -7 0 29 3.91 11.86 -7 -1 29 -1.70 11.25 7 1 29 2.72 10.01 7 -1 29 -1.66 10.62 -7 1 29 18.41 13.66 -7 -2 29 5.68 10.25 7 2 29 -8.24 10.08 -7 2 29 4.24 11.75 7 -2 29 14.34 12.51 -7 -3 29 10.63 12.97 7 3 29 4.85 10.57 7 -3 29 25.01 14.59 -7 3 29 2.64 13.46 -8 0 29 -14.50 11.40 8 0 29 19.86 12.06 -8 -1 29 0.35 12.35 8 1 29 1.03 11.63 8 -1 29 9.77 11.14 -8 1 29 -9.81 8.34 8 2 29 26.05 12.15 -8 -2 29 -11.37 9.94 -8 2 29 13.22 13.31 8 -2 29 13.42 12.62 0 0 30 18.55 13.78 0 -1 30 2.96 10.74 0 1 30 -24.73 9.62 0 -2 30 0.99 12.83 0 2 30 19.22 13.61 0 3 30 -2.52 13.02 0 -3 30 1.88 12.34 0 4 30 -7.78 11.20 0 -4 30 3.28 11.56 1 0 30 -18.44 9.41 -1 0 30 -12.81 9.91 -1 -1 30 -18.32 9.39 1 1 30 11.79 12.30 -1 1 30 -7.44 10.49 1 -1 30 -0.47 10.38 -1 -2 30 10.30 12.42 1 2 30 10.76 11.23 1 -2 30 14.74 12.46 -1 2 30 8.69 11.89 -1 -3 30 28.69 14.49 1 3 30 12.59 13.83 -1 3 30 20.47 13.80 1 -3 30 47.03 16.66 -1 -4 30 1.71 11.96 1 4 30 -1.03 12.57 1 -4 30 -0.48 11.44 -1 4 30 17.00 13.12 -2 0 30 5.62 14.24 2 0 30 1.18 11.88 -2 -1 30 3.60 10.49 2 1 30 -7.92 11.25 -2 1 30 -5.88 10.87 2 -1 30 5.68 11.54 -2 -2 30 1.93 11.19 2 2 30 9.79 11.33 -2 2 30 27.98 14.33 2 -2 30 -3.99 11.18 2 3 30 2.31 12.27 -2 -3 30 9.84 12.40 -2 3 30 17.79 14.49 2 -3 30 47.37 17.06 2 4 30 3.11 10.99 -2 -4 30 -10.22 11.35 2 -4 30 32.11 14.86 -2 4 30 17.42 12.62 -3 0 30 3.65 11.16 3 0 30 4.02 11.62 3 1 30 -15.31 10.07 -3 -1 30 1.03 10.98 -3 1 30 -5.76 10.33 3 -1 30 7.04 11.07 3 2 30 28.91 14.69 -3 -2 30 16.43 11.79 3 -2 30 -20.35 10.85 -3 2 30 5.16 12.14 3 3 30 26.17 15.80 -3 -3 30 1.35 12.05 -3 3 30 27.28 15.27 3 -3 30 29.98 14.75 3 4 30 9.62 11.93 -3 -4 30 -15.75 9.80 -3 4 30 6.25 12.40 3 -4 30 3.51 12.76 -4 0 30 37.24 16.52 4 0 30 44.77 15.84 -4 -1 30 -0.28 11.24 4 1 30 -6.92 10.49 4 -1 30 9.11 11.98 -4 1 30 -1.41 10.85 -4 -2 30 0.25 11.22 4 2 30 4.41 12.49 4 -2 30 -9.27 10.29 -4 2 30 2.44 12.73 4 3 30 -9.83 10.97 -4 -3 30 -8.54 11.13 -4 3 30 -1.81 11.30 4 -3 30 -13.03 10.02 5 0 30 5.16 13.10 -5 0 30 -5.05 10.35 -5 -1 30 3.12 13.03 5 1 30 1.43 12.17 5 -1 30 -2.70 11.07 -5 1 30 10.71 13.77 5 2 30 2.31 11.17 -5 -2 30 -15.98 10.39 -5 2 30 1.62 10.87 5 -2 30 -1.42 11.72 5 3 30 9.48 11.29 -5 -3 30 9.28 11.67 -5 3 30 -21.89 10.42 5 -3 30 -12.24 9.86 -6 0 30 16.43 13.36 6 0 30 -5.93 11.31 6 1 30 12.50 11.65 -6 -1 30 5.06 12.99 -6 1 30 3.25 13.51 6 -1 30 1.34 12.41 0 0 31 -14.01 10.59 0 -1 31 7.55 13.54 0 1 31 1.18 12.45 1 0 31 21.41 13.41 -1 0 31 8.47 12.71 1 1 31 3.23 11.79 -1 -1 31 -0.33 10.11 -1 1 31 21.73 14.44 1 -1 31 2.98 12.05 2 0 31 -3.75 11.64 -2 0 31 -14.65 10.42 2 1 31 15.35 14.21 -2 -1 31 0.19 12.34 2 -1 31 7.11 13.26 -2 1 31 1.20 11.28 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6214 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71073 13.753 17.455 23.418 89.987 89.991 90.011 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 1964 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7675(3) 0.4004(4) 0.6371(3) 0.0340(15) Uani 1 1 d . . . . . H1 H 0.7416 0.4573 0.6245 0.041 Uiso 1 1 calc R . . . . C2 C 0.8466(3) 0.4021(5) 0.6458(3) 0.0407(17) Uani 1 1 d . . . . . H2 H 0.8747 0.4603 0.6396 0.049 Uiso 1 1 calc R . . . . C3 C 0.8838(3) 0.3186(5) 0.6634(3) 0.0375(16) Uani 1 1 d . . . . . H3 H 0.9376 0.3197 0.6691 0.045 Uiso 1 1 calc R . . . . C4 C 0.8444(3) 0.2349(5) 0.6725(3) 0.0379(16) Uani 1 1 d . . . . . H4 H 0.8710 0.1781 0.6844 0.046 Uiso 1 1 calc R . . . . C5 C 0.7657(3) 0.2315(5) 0.6648(3) 0.0375(16) Uani 1 1 d . . . . . H5 H 0.7385 0.1728 0.6716 0.045 Uiso 1 1 calc R . . . . C6 C 0.7264(3) 0.3148(4) 0.6469(3) 0.0302(14) Uani 1 1 d . . . . . C7 C 0.6422(3) 0.3084(4) 0.6397(3) 0.0301(14) Uani 1 1 d . . . . . C8 C 0.6040(3) 0.3701(4) 0.5947(3) 0.0288(14) Uani 1 1 d . . . . . H8 H 0.6277 0.4362 0.5955 0.035 Uiso 1 1 calc R . . . . C9 C 0.5180(3) 0.3809(4) 0.6069(3) 0.0325(15) Uani 1 1 d . . . . . H9 H 0.4951 0.3150 0.6127 0.039 Uiso 1 1 calc R . . . . C10 C 0.4957(3) 0.4464(4) 0.6566(3) 0.0330(15) Uani 1 1 d . . . . . C11 C 0.5224(4) 0.4490(5) 0.7120(3) 0.0376(16) Uani 1 1 d . . . . . H11 H 0.5604 0.4042 0.7243 0.045 Uiso 1 1 calc R . . . . C12 C 0.4934(4) 0.5173(5) 0.7494(3) 0.0448(18) Uani 1 1 d . . . . . H12 H 0.5128 0.5204 0.7873 0.054 Uiso 1 1 calc R . . . . C13 C 0.4368(4) 0.5811(5) 0.7326(3) 0.0429(18) Uani 1 1 d . . . . . H13 H 0.4167 0.6268 0.7591 0.052 Uiso 1 1 calc R . . . . C14 C 0.4093(3) 0.5789(5) 0.6773(3) 0.0418(18) Uani 1 1 d . . . . . H14 H 0.3705 0.6229 0.6654 0.050 Uiso 1 1 calc R . . . . C15 C 0.4391(3) 0.5113(4) 0.6393(3) 0.0358(16) Uani 1 1 d . . . . . C16 C 0.4180(3) 0.4961(5) 0.5777(3) 0.0418(18) Uani 1 1 d . . . . . H16A H 0.3667 0.4662 0.5738 0.050 Uiso 1 1 calc R . . . . H16B H 0.4194 0.5578 0.5559 0.050 Uiso 1 1 calc R . . . . C17 C 0.5067(3) 0.4267(4) 0.5070(3) 0.0315(16) Uani 1 1 d . . . . . H17 H 0.4798 0.4606 0.4779 0.038 Uiso 1 1 calc R . . . . C18 C 0.5723(3) 0.3779(4) 0.4923(3) 0.0330(15) Uani 1 1 d . . . . . C19 C 0.6201(3) 0.3241(4) 0.5353(3) 0.0310(15) Uani 1 1 d . . . . . H19 H 0.6753 0.3348 0.5258 0.037 Uiso 1 1 calc R . . . . C20 C 0.6045(3) 0.2131(4) 0.5352(3) 0.0330(15) Uani 1 1 d . . . . . H20A H 0.6412 0.1817 0.5615 0.040 Uiso 1 1 calc R . . . . H20B H 0.5524 0.2019 0.5506 0.040 Uiso 1 1 calc R . . . . C21 C 0.6101(3) 0.1640(4) 0.4782(3) 0.0324(15) Uani 1 1 d . . . . . H21 H 0.6583 0.1647 0.4594 0.039 Uiso 1 1 calc R . . . . C22 C 0.5518(3) 0.1192(4) 0.4521(3) 0.0328(16) Uani 1 1 d . . . . . C23 C 0.5597(4) 0.0591(4) 0.3991(3) 0.0407(17) Uani 1 1 d . . . . . C24 C 0.6218(3) 0.0757(5) 0.3575(3) 0.0392(17) Uani 1 1 d . . . . . C25 C 0.6507(4) -0.0045(5) 0.3277(3) 0.050(2) Uani 1 1 d . . . . . H25 H 0.6321 -0.0680 0.3356 0.060 Uiso 1 1 calc R . . . . C26 C 0.7067(5) 0.0092(6) 0.2866(4) 0.062(2) Uani 1 1 d . . . . . H26 H 0.7275 -0.0453 0.2671 0.074 Uiso 1 1 calc R . . . . C27 C 0.7327(4) 0.1014(7) 0.2736(4) 0.065(2) Uani 1 1 d . . . . . H27 H 0.7708 0.1101 0.2451 0.077 Uiso 1 1 calc R . . . . C28 C 0.7033(4) 0.1814(6) 0.3022(4) 0.059(2) Uani 1 1 d . . . . . H28 H 0.7207 0.2448 0.2929 0.071 Uiso 1 1 calc R . . . . C29 C 0.6481(4) 0.1686(5) 0.3446(3) 0.0476(19) Uani 1 1 d . . . . . H29 H 0.6285 0.2233 0.3646 0.057 Uiso 1 1 calc R . . . . C30 C 0.4735(3) 0.1196(5) 0.4792(3) 0.0386(16) Uani 1 1 d . . . . . C31 C 0.4209(3) 0.2006(4) 0.4632(3) 0.0351(16) Uani 1 1 d . . . . . C32 C 0.3639(3) 0.2297(5) 0.5011(3) 0.0463(19) Uani 1 1 d . . . . . H32 H 0.3573 0.1962 0.5362 0.056 Uiso 1 1 calc R . . . . C33 C 0.3172(3) 0.3068(6) 0.4878(4) 0.056(2) Uani 1 1 d . . . . . H33 H 0.2792 0.3275 0.5141 0.067 Uiso 1 1 calc R . . . . C34 C 0.3254(4) 0.3544(5) 0.4362(4) 0.053(2) Uani 1 1 d . . . . . H34 H 0.2926 0.4073 0.4271 0.064 Uiso 1 1 calc R . . . . C35 C 0.3807(3) 0.3258(5) 0.3977(4) 0.0468(18) Uani 1 1 d . . . . . H35 H 0.3851 0.3576 0.3618 0.056 Uiso 1 1 calc R . . . . C36 C 0.4301(3) 0.2501(5) 0.4117(3) 0.0382(16) Uani 1 1 d . . . . . H36 H 0.4701 0.2322 0.3863 0.046 Uiso 1 1 calc R . . . . N1 N 0.4790(2) 0.4292(4) 0.5593(3) 0.0329(13) Uani 1 1 d . . . . . N2 N 0.5988(3) 0.3835(4) 0.4363(3) 0.0371(14) Uani 1 1 d . . . . . O1 O 0.6047(2) 0.2479(3) 0.6672(2) 0.0369(11) Uani 1 1 d . . . . . O2 O 0.5560(3) 0.4181(3) 0.3976(2) 0.0473(12) Uani 1 1 d . . . . . O3 O 0.6638(3) 0.3534(3) 0.4245(2) 0.0443(12) Uani 1 1 d . . . . . O4 O 0.5124(3) -0.0072(3) 0.3914(2) 0.0567(14) Uani 1 1 d . . . . . O5 O 0.4558(3) 0.0584(4) 0.5146(2) 0.0549(14) Uani 1 1 d . . . . . C1' C 0.4671(3) 0.7823(5) 0.3142(3) 0.0385(16) Uani 1 1 d . . . . . H1' H 0.4989 0.8346 0.3024 0.046 Uiso 1 1 calc R . . . . C2' C 0.3896(3) 0.7852(5) 0.3029(3) 0.0411(17) Uani 1 1 d . . . . . H2' H 0.3683 0.8399 0.2839 0.049 Uiso 1 1 calc R . . . . C3' C 0.3435(3) 0.7097(5) 0.3188(3) 0.0414(17) Uani 1 1 d . . . . . H3' H 0.2905 0.7110 0.3096 0.050 Uiso 1 1 calc R . . . . C4' C 0.3738(3) 0.6309(5) 0.3487(3) 0.0388(16) Uani 1 1 d . . . . . H4' H 0.3416 0.5789 0.3603 0.047 Uiso 1 1 calc R . . . . C5' C 0.4521(3) 0.6292(4) 0.3612(3) 0.0328(15) Uani 1 1 d . . . . . H5' H 0.4732 0.5769 0.3825 0.039 Uiso 1 1 calc R . . . . C6' C 0.4989(3) 0.7041(4) 0.3425(3) 0.0274(14) Uani 1 1 d . . . . . C7' C 0.5838(3) 0.7031(4) 0.3510(3) 0.0276(14) Uani 1 1 d . . . . . C8' C 0.6176(3) 0.6407(4) 0.3985(3) 0.0250(13) Uani 1 1 d . . . . . H8' H 0.5939 0.5745 0.3967 0.030 Uiso 1 1 calc R . . . . C9' C 0.7044(3) 0.6305(4) 0.3920(3) 0.0258(13) Uani 1 1 d . . . . . H9' H 0.7280 0.6964 0.3880 0.031 Uiso 1 1 calc R . . . . C10' C 0.7331(3) 0.5647(4) 0.3440(3) 0.0257(13) Uani 1 1 d . . . . . C11' C 0.7144(3) 0.5656(4) 0.2868(3) 0.0325(15) Uani 1 1 d . . . . . H11' H 0.6771 0.6097 0.2726 0.039 Uiso 1 1 calc R . . . . C12' C 0.7510(3) 0.5011(4) 0.2504(3) 0.0345(15) Uani 1 1 d . . . . . H12' H 0.7384 0.5007 0.2110 0.041 Uiso 1 1 calc R . . . . C13' C 0.8056(3) 0.4374(5) 0.2710(3) 0.0395(17) Uani 1 1 d . . . . . H13' H 0.8303 0.3936 0.2456 0.047 Uiso 1 1 calc R . . . . C14' C 0.8247(3) 0.4369(5) 0.3281(3) 0.0371(16) Uani 1 1 d . . . . . H14' H 0.8621 0.3929 0.3423 0.045 Uiso 1 1 calc R . . . . C15' C 0.7884(3) 0.5016(4) 0.3643(3) 0.0313(15) Uani 1 1 d . . . . . C16' C 0.8003(3) 0.5137(5) 0.4275(3) 0.0370(16) Uani 1 1 d . . . . . H16C H 0.7955 0.4509 0.4478 0.044 Uiso 1 1 calc R . . . . H16D H 0.8510 0.5426 0.4359 0.044 Uiso 1 1 calc R . . . . C17' C 0.7052(3) 0.5848(4) 0.4938(3) 0.0299(15) Uani 1 1 d . . . . . H17' H 0.7284 0.5515 0.5248 0.036 Uiso 1 1 calc R . . . . C18' C 0.6399(3) 0.6353(4) 0.5029(3) 0.0273(14) Uani 1 1 d . . . . . C19' C 0.5966(3) 0.6883(4) 0.4573(3) 0.0253(13) Uani 1 1 d . . . . . H19' H 0.5406 0.6788 0.4641 0.030 Uiso 1 1 calc R . . . . C20' C 0.6135(3) 0.7997(4) 0.4567(3) 0.0308(15) Uani 1 1 d . . . . . H20C H 0.6650 0.8099 0.4401 0.037 Uiso 1 1 calc R . . . . H20D H 0.5761 0.8314 0.4309 0.037 Uiso 1 1 calc R . . . . C21' C 0.6104(3) 0.8497(4) 0.5132(3) 0.0282(14) Uani 1 1 d . . . . . H21' H 0.5621 0.8542 0.5316 0.034 Uiso 1 1 calc R . . . . C22' C 0.6705(3) 0.8883(4) 0.5397(3) 0.0282(15) Uani 1 1 d . . . . . C23' C 0.6649(3) 0.9494(4) 0.5917(3) 0.0318(15) Uani 1 1 d . . . . . C24' C 0.6028(3) 0.9307(4) 0.6347(3) 0.0301(15) Uani 1 1 d . . . . . C25' C 0.5798(3) 0.8371(5) 0.6475(3) 0.0364(16) Uani 1 1 d . . . . . H25' H 0.6011 0.7838 0.6271 0.044 Uiso 1 1 calc R . . . . C26' C 0.5263(4) 0.8203(5) 0.6896(3) 0.0448(18) Uani 1 1 d . . . . . H26' H 0.5119 0.7557 0.6989 0.054 Uiso 1 1 calc R . . . . C27' C 0.4937(4) 0.8975(6) 0.7181(3) 0.0465(19) Uani 1 1 d . . . . . H27' H 0.4552 0.8861 0.7460 0.056 Uiso 1 1 calc R . . . . C28' C 0.5167(4) 0.9913(6) 0.7063(3) 0.0451(18) Uani 1 1 d . . . . . H28' H 0.4953 1.0442 0.7269 0.054 Uiso 1 1 calc R . . . . C29' C 0.5708(3) 1.0083(5) 0.6644(3) 0.0382(16) Uani 1 1 d . . . . . H29' H 0.5862 1.0730 0.6560 0.046 Uiso 1 1 calc R . . . . C30' C 0.7493(3) 0.8810(4) 0.5127(3) 0.0295(14) Uani 1 1 d . . . . . C31' C 0.7990(3) 0.7996(4) 0.5325(3) 0.0290(14) Uani 1 1 d . . . . . C32' C 0.8569(3) 0.7656(5) 0.4959(3) 0.0356(16) Uani 1 1 d . . . . . H32' H 0.8648 0.7958 0.4599 0.043 Uiso 1 1 calc R . . . . C33' C 0.9019(3) 0.6888(5) 0.5122(3) 0.0398(18) Uani 1 1 d . . . . . H33' H 0.9394 0.6641 0.4866 0.048 Uiso 1 1 calc R . . . . C34' C 0.8932(3) 0.6469(5) 0.5656(3) 0.0408(17) Uani 1 1 d . . . . . H34' H 0.9262 0.5956 0.5771 0.049 Uiso 1 1 calc R . . . . C35' C 0.8364(3) 0.6797(4) 0.6023(3) 0.0386(16) Uani 1 1 d . . . . . H35' H 0.8299 0.6503 0.6387 0.046 Uiso 1 1 calc R . . . . C36' C 0.7893(3) 0.7553(4) 0.5856(3) 0.0320(15) Uani 1 1 d . . . . . H36' H 0.7501 0.7773 0.6105 0.038 Uiso 1 1 calc R . . . . N1' N 0.7375(3) 0.5806(3) 0.4427(2) 0.0302(12) Uani 1 1 d . . . . . N2' N 0.6085(3) 0.6320(3) 0.5582(2) 0.0314(13) Uani 1 1 d . . . . . O1' O 0.6256(2) 0.7565(3) 0.32254(19) 0.0357(11) Uani 1 1 d . . . . . O2' O 0.6464(2) 0.5993(3) 0.5993(2) 0.0380(11) Uani 1 1 d . . . . . O3' O 0.5413(2) 0.6630(3) 0.56540(19) 0.0369(11) Uani 1 1 d . . . . . O4' O 0.7111(2) 1.0153(3) 0.5990(2) 0.0440(12) Uani 1 1 d . . . . . O5' O 0.7692(2) 0.9360(3) 0.4745(2) 0.0495(13) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.035(3) 0.026(3) 0.041(4) 0.003(3) -0.010(3) -0.003(3) C2 0.033(3) 0.037(4) 0.052(5) -0.002(3) -0.002(3) -0.007(3) C3 0.025(3) 0.043(4) 0.044(4) -0.008(3) -0.002(3) 0.001(3) C4 0.033(3) 0.038(4) 0.042(4) 0.004(3) 0.001(3) 0.010(3) C5 0.037(3) 0.029(3) 0.047(4) 0.007(3) 0.001(3) 0.005(3) C6 0.028(3) 0.031(3) 0.031(4) 0.002(3) -0.004(3) 0.000(3) C7 0.033(3) 0.022(3) 0.036(4) 0.001(3) -0.003(3) -0.001(3) C8 0.021(3) 0.024(3) 0.042(4) 0.003(3) -0.005(3) -0.002(2) C9 0.029(3) 0.022(3) 0.046(4) 0.007(3) -0.009(3) -0.004(2) C10 0.030(3) 0.028(3) 0.041(5) 0.006(3) 0.006(3) 0.001(3) C11 0.038(3) 0.033(4) 0.042(5) 0.004(3) 0.004(3) 0.000(3) C12 0.056(4) 0.034(4) 0.045(5) 0.007(4) 0.004(3) 0.008(3) C13 0.045(4) 0.032(4) 0.053(5) 0.005(4) 0.015(4) 0.008(3) C14 0.035(3) 0.034(4) 0.056(5) 0.007(4) 0.009(3) 0.013(3) C15 0.025(3) 0.028(3) 0.055(5) 0.005(3) 0.003(3) -0.002(3) C16 0.026(3) 0.036(4) 0.064(5) 0.004(4) -0.006(3) 0.001(3) C17 0.031(3) 0.023(3) 0.042(5) 0.004(3) -0.014(3) -0.002(3) C18 0.039(3) 0.022(3) 0.038(4) 0.000(3) -0.007(3) -0.010(3) C19 0.029(3) 0.026(3) 0.039(4) 0.004(3) -0.005(3) -0.004(3) C20 0.032(3) 0.026(3) 0.041(4) 0.000(3) -0.006(3) -0.004(3) C21 0.033(3) 0.021(3) 0.044(4) 0.005(3) -0.005(3) -0.003(3) C22 0.029(3) 0.027(3) 0.042(4) 0.001(3) -0.012(3) 0.000(3) C23 0.041(4) 0.024(4) 0.058(5) 0.003(4) -0.014(3) 0.005(3) C24 0.039(3) 0.032(4) 0.047(5) -0.003(4) -0.018(3) 0.004(3) C25 0.068(5) 0.040(4) 0.043(5) -0.002(4) -0.010(4) 0.011(4) C26 0.075(5) 0.065(6) 0.046(6) -0.006(5) -0.014(4) 0.028(5) C27 0.054(5) 0.090(7) 0.050(6) 0.005(5) -0.005(4) 0.005(5) C28 0.059(5) 0.064(5) 0.054(5) -0.001(5) -0.008(4) -0.015(4) C29 0.050(4) 0.039(4) 0.054(5) -0.002(4) -0.012(4) -0.009(3) C30 0.038(3) 0.032(4) 0.045(5) 0.002(4) -0.007(3) -0.011(3) C31 0.027(3) 0.031(4) 0.047(5) -0.002(3) -0.008(3) -0.005(3) C32 0.025(3) 0.055(5) 0.059(5) -0.007(4) -0.006(3) -0.007(3) C33 0.024(3) 0.062(5) 0.080(7) -0.024(5) -0.005(4) -0.007(3) C34 0.041(4) 0.036(4) 0.082(7) -0.010(4) -0.016(4) 0.002(3) C35 0.039(4) 0.036(4) 0.066(5) -0.001(4) -0.013(4) 0.001(3) C36 0.035(3) 0.032(4) 0.048(5) -0.008(3) -0.007(3) -0.002(3) N1 0.024(2) 0.030(3) 0.045(4) 0.003(3) -0.008(2) 0.001(2) N2 0.048(3) 0.025(3) 0.039(4) 0.005(3) -0.009(3) -0.011(2) O1 0.036(2) 0.027(2) 0.048(3) 0.005(2) -0.002(2) 0.001(2) O2 0.066(3) 0.039(3) 0.036(3) 0.007(2) -0.015(2) -0.011(2) O3 0.045(3) 0.039(3) 0.048(3) 0.003(2) 0.005(2) -0.007(2) O4 0.056(3) 0.041(3) 0.073(4) -0.014(3) -0.012(3) -0.012(2) O5 0.048(3) 0.050(3) 0.066(4) 0.023(3) -0.009(3) -0.014(2) C1' 0.037(3) 0.033(4) 0.046(5) -0.003(3) -0.005(3) 0.004(3) C2' 0.033(3) 0.041(4) 0.049(5) -0.003(4) -0.010(3) 0.013(3) C3' 0.027(3) 0.052(4) 0.045(5) -0.014(4) -0.008(3) 0.011(3) C4' 0.026(3) 0.048(4) 0.042(4) -0.005(4) -0.001(3) -0.002(3) C5' 0.026(3) 0.036(4) 0.036(4) -0.002(3) -0.002(3) 0.002(3) C6' 0.027(3) 0.028(3) 0.027(4) -0.003(3) -0.003(2) 0.003(3) C7' 0.031(3) 0.018(3) 0.034(4) -0.005(3) -0.003(3) 0.001(2) C8' 0.024(3) 0.019(3) 0.033(4) 0.004(3) -0.001(3) 0.000(2) C9' 0.019(2) 0.031(3) 0.028(4) 0.004(3) -0.002(2) 0.000(2) C10' 0.018(3) 0.023(3) 0.035(4) -0.001(3) -0.001(3) 0.000(2) C11' 0.028(3) 0.034(4) 0.036(4) 0.000(3) 0.000(3) -0.003(3) C12' 0.031(3) 0.039(4) 0.034(4) -0.004(3) 0.000(3) 0.000(3) C13' 0.040(4) 0.035(4) 0.043(5) -0.002(3) 0.011(3) 0.005(3) C14' 0.034(3) 0.031(4) 0.046(5) 0.003(3) 0.005(3) 0.010(3) C15' 0.025(3) 0.028(3) 0.041(4) 0.002(3) -0.001(3) 0.002(3) C16' 0.027(3) 0.038(4) 0.047(5) -0.002(3) -0.002(3) 0.012(3) C17' 0.030(3) 0.023(3) 0.036(4) 0.001(3) -0.005(3) -0.004(2) C18' 0.029(3) 0.022(3) 0.030(4) 0.002(3) 0.001(3) -0.004(2) C19' 0.022(3) 0.023(3) 0.031(4) -0.002(3) -0.002(2) -0.002(2) C20' 0.037(3) 0.023(3) 0.033(4) 0.001(3) 0.000(3) 0.002(3) C21' 0.027(3) 0.024(3) 0.034(4) -0.001(3) 0.001(3) 0.003(2) C22' 0.023(3) 0.018(3) 0.043(4) 0.000(3) 0.001(3) -0.001(2) C23' 0.029(3) 0.027(3) 0.039(4) 0.000(3) -0.004(3) -0.006(3) C24' 0.029(3) 0.027(3) 0.034(4) -0.002(3) -0.002(3) 0.000(3) C25' 0.036(3) 0.037(4) 0.036(4) -0.005(3) -0.002(3) -0.006(3) C26' 0.046(4) 0.043(4) 0.046(5) 0.001(4) 0.004(3) -0.017(3) C27' 0.033(4) 0.069(6) 0.037(5) -0.004(4) 0.003(3) -0.003(4) C28' 0.037(4) 0.049(5) 0.049(5) -0.005(4) 0.000(3) 0.016(3) C29' 0.039(3) 0.033(4) 0.042(4) -0.004(3) -0.006(3) 0.004(3) C30' 0.026(3) 0.029(3) 0.034(4) -0.002(3) -0.003(3) 0.000(3) C31' 0.023(3) 0.025(3) 0.040(4) -0.004(3) 0.000(3) -0.006(2) C32' 0.026(3) 0.039(4) 0.042(4) -0.001(3) 0.006(3) -0.004(3) C33' 0.016(3) 0.049(4) 0.055(5) -0.011(4) 0.002(3) 0.005(3) C34' 0.025(3) 0.040(4) 0.057(5) -0.001(4) -0.004(3) 0.003(3) C35' 0.037(3) 0.031(4) 0.047(5) 0.005(3) 0.000(3) -0.001(3) C36' 0.034(3) 0.024(3) 0.039(4) 0.002(3) 0.000(3) -0.003(3) N1' 0.028(2) 0.029(3) 0.033(3) 0.001(3) -0.008(2) 0.004(2) N2' 0.034(3) 0.022(3) 0.039(4) 0.000(3) -0.002(3) -0.007(2) O1' 0.037(2) 0.030(2) 0.039(3) 0.006(2) 0.0012(19) -0.001(2) O2' 0.048(2) 0.029(2) 0.037(3) 0.006(2) -0.006(2) -0.0020(19) O3' 0.031(2) 0.035(2) 0.045(3) 0.001(2) 0.006(2) -0.0025(18) O4' 0.044(2) 0.040(3) 0.049(3) -0.006(2) 0.002(2) -0.020(2) O5' 0.042(2) 0.045(3) 0.062(4) 0.022(3) 0.007(2) -0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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 C2 C1 H1 120.1 . . ? C2 C1 C6 119.8(6) . . ? C6 C1 H1 120.1 . . ? C1 C2 H2 120.2 . . ? C3 C2 C1 119.6(6) . . ? C3 C2 H2 120.2 . . ? C2 C3 H3 119.5 . . ? C4 C3 C2 120.9(6) . . ? C4 C3 H3 119.5 . . ? C3 C4 H4 119.7 . . ? C3 C4 C5 120.6(6) . . ? C5 C4 H4 119.7 . . ? C4 C5 H5 120.1 . . ? C4 C5 C6 119.8(6) . . ? C6 C5 H5 120.1 . . ? C1 C6 C5 119.2(5) . . ? C1 C6 C7 122.7(5) . . ? C5 C6 C7 118.1(5) . . ? C6 C7 C8 119.0(5) . . ? O1 C7 C6 120.3(5) . . ? O1 C7 C8 120.5(5) . . ? C7 C8 H8 108.3 . . ? C7 C8 C9 110.9(5) . . ? C7 C8 C19 108.4(5) . . ? C9 C8 H8 108.3 . . ? C9 C8 C19 112.6(5) . . ? C19 C8 H8 108.3 . . ? C8 C9 H9 109.2 . . ? C10 C9 C8 116.7(5) . . ? C10 C9 H9 109.2 . . ? N1 C9 C8 110.9(5) . . ? N1 C9 H9 109.2 . . ? N1 C9 C10 101.2(5) . . ? C11 C10 C9 130.4(6) . . ? C11 C10 C15 119.9(6) . . ? C15 C10 C9 109.7(6) . . ? C10 C11 H11 120.3 . . ? C10 C11 C12 119.4(6) . . ? C12 C11 H11 120.3 . . ? C11 C12 H12 119.5 . . ? C13 C12 C11 120.9(7) . . ? C13 C12 H12 119.5 . . ? C12 C13 H13 119.9 . . ? C12 C13 C14 120.2(7) . . ? C14 C13 H13 119.9 . . ? C13 C14 H14 120.5 . . ? C13 C14 C15 119.0(6) . . ? C15 C14 H14 120.5 . . ? C10 C15 C16 111.4(6) . . ? C14 C15 C10 120.5(7) . . ? C14 C15 C16 128.1(6) . . ? C15 C16 H16A 111.6 . . ? C15 C16 H16B 111.6 . . ? H16A C16 H16B 109.4 . . ? N1 C16 C15 101.0(5) . . ? N1 C16 H16A 111.6 . . ? N1 C16 H16B 111.6 . . ? C18 C17 H17 118.2 . . ? N1 C17 H17 118.2 . . ? N1 C17 C18 123.5(6) . . ? C17 C18 C19 122.4(6) . . ? C17 C18 N2 119.1(6) . . ? N2 C18 C19 118.3(6) . . ? C8 C19 H19 108.3 . . ? C18 C19 C8 107.4(5) . . ? C18 C19 H19 108.3 . . ? C18 C19 C20 112.7(5) . . ? C20 C19 C8 111.7(5) . . ? C20 C19 H19 108.3 . . ? C19 C20 H20A 108.4 . . ? C19 C20 H20B 108.4 . . ? H20A C20 H20B 107.4 . . ? C21 C20 C19 115.7(5) . . ? C21 C20 H20A 108.4 . . ? C21 C20 H20B 108.4 . . ? C20 C21 H21 117.8 . . ? C22 C21 C20 124.4(6) . . ? C22 C21 H21 117.8 . . ? C21 C22 C23 124.3(6) . . ? C21 C22 C30 119.8(6) . . ? C23 C22 C30 115.7(5) . . ? C24 C23 C22 121.9(6) . . ? O4 C23 C22 117.7(6) . . ? O4 C23 C24 120.3(7) . . ? C25 C24 C23 118.2(6) . . ? C29 C24 C23 121.9(6) . . ? C29 C24 C25 119.7(7) . . ? C24 C25 H25 120.2 . . ? C26 C25 C24 119.6(7) . . ? C26 C25 H25 120.2 . . ? C25 C26 H26 119.7 . . ? C27 C26 C25 120.7(8) . . ? C27 C26 H26 119.7 . . ? C26 C27 H27 119.9 . . ? C26 C27 C28 120.1(8) . . ? C28 C27 H27 119.9 . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 120.0(8) . . ? C29 C28 H28 120.0 . . ? C24 C29 C28 119.9(7) . . ? C24 C29 H29 120.1 . . ? C28 C29 H29 120.1 . . ? C31 C30 C22 117.1(6) . . ? O5 C30 C22 120.9(6) . . ? O5 C30 C31 121.9(6) . . ? C32 C31 C30 119.8(7) . . ? C32 C31 C36 119.5(6) . . ? C36 C31 C30 120.7(6) . . ? C31 C32 H32 119.9 . . ? C33 C32 C31 120.2(8) . . ? C33 C32 H32 119.9 . . ? C32 C33 H33 119.9 . . ? C32 C33 C34 120.1(7) . . ? C34 C33 H33 119.9 . . ? C33 C34 H34 119.7 . . ? C35 C34 C33 120.7(7) . . ? C35 C34 H34 119.7 . . ? C34 C35 H35 120.2 . . ? C34 C35 C36 119.5(8) . . ? C36 C35 H35 120.2 . . ? C31 C36 H36 120.1 . . ? C35 C36 C31 119.9(6) . . ? C35 C36 H36 120.1 . . ? C9 N1 C16 113.4(6) . . ? C17 N1 C9 121.7(5) . . ? C17 N1 C16 123.6(5) . . ? O2 N2 C18 120.0(6) . . ? O3 N2 C18 119.7(6) . . ? O3 N2 O2 120.3(6) . . ? C2' C1' H1' 119.7 . . ? C2' C1' C6' 120.6(6) . . ? C6' C1' H1' 119.7 . . ? C1' C2' H2' 119.9 . . ? C3' C2' C1' 120.2(6) . . ? C3' C2' H2' 119.9 . . ? C2' C3' H3' 119.9 . . ? C2' C3' C4' 120.3(6) . . ? C4' C3' H3' 119.9 . . ? C3' C4' H4' 120.4 . . ? C3' C4' C5' 119.3(6) . . ? C5' C4' H4' 120.4 . . ? C4' C5' H5' 120.1 . . ? C6' C5' C4' 119.8(6) . . ? C6' C5' H5' 120.1 . . ? C1' C6' C5' 119.6(5) . . ? C1' C6' C7' 118.1(5) . . ? C5' C6' C7' 122.3(5) . . ? C6' C7' C8' 119.1(5) . . ? O1' C7' C6' 120.6(6) . . ? O1' C7' C8' 120.2(5) . . ? C7' C8' H8' 108.8 . . ? C7' C8' C9' 111.2(5) . . ? C7' C8' C19' 108.4(5) . . ? C9' C8' H8' 108.8 . . ? C9' C8' C19' 111.0(5) . . ? C19' C8' H8' 108.8 . . ? C8' C9' H9' 109.5 . . ? C10' C9' C8' 116.9(5) . . ? C10' C9' H9' 109.5 . . ? N1' C9' C8' 110.2(5) . . ? N1' C9' H9' 109.5 . . ? N1' C9' C10' 100.8(5) . . ? C11' C10' C9' 129.2(5) . . ? C11' C10' C15' 120.3(6) . . ? C15' C10' C9' 110.4(6) . . ? C10' C11' H11' 120.6 . . ? C10' C11' C12' 118.9(6) . . ? C12' C11' H11' 120.6 . . ? C11' C12' H12' 119.7 . . ? C13' C12' C11' 120.6(7) . . ? C13' C12' H12' 119.7 . . ? C12' C13' H13' 119.7 . . ? C14' C13' C12' 120.6(6) . . ? C14' C13' H13' 119.7 . . ? C13' C14' H14' 120.7 . . ? C13' C14' C15' 118.7(6) . . ? C15' C14' H14' 120.7 . . ? C10' C15' C14' 120.9(6) . . ? C10' C15' C16' 111.4(5) . . ? C14' C15' C16' 127.6(6) . . ? C15' C16' H16C 111.4 . . ? C15' C16' H16D 111.4 . . ? H16C C16' H16D 109.3 . . ? N1' C16' C15' 101.8(5) . . ? N1' C16' H16C 111.4 . . ? N1' C16' H16D 111.4 . . ? C18' C17' H17' 119.2 . . ? N1' C17' H17' 119.2 . . ? N1' C17' C18' 121.7(6) . . ? C17' C18' C19' 124.2(6) . . ? C17' C18' N2' 117.2(6) . . ? N2' C18' C19' 118.5(5) . . ? C8' C19' H19' 108.3 . . ? C18' C19' C8' 107.8(5) . . ? C18' C19' H19' 108.3 . . ? C18' C19' C20' 112.9(5) . . ? C20' C19' C8' 111.0(5) . . ? C20' C19' H19' 108.3 . . ? C19' C20' H20C 108.3 . . ? C19' C20' H20D 108.3 . . ? H20C C20' H20D 107.4 . . ? C21' C20' C19' 115.9(5) . . ? C21' C20' H20C 108.3 . . ? C21' C20' H20D 108.3 . . ? C20' C21' H21' 117.6 . . ? C22' C21' C20' 124.7(5) . . ? C22' C21' H21' 117.6 . . ? C21' C22' C23' 123.9(5) . . ? C21' C22' C30' 119.6(6) . . ? C23' C22' C30' 116.1(5) . . ? C22' C23' C24' 120.1(5) . . ? O4' C23' C22' 119.3(6) . . ? O4' C23' C24' 120.6(6) . . ? C25' C24' C23' 121.0(6) . . ? C25' C24' C29' 119.4(6) . . ? C29' C24' C23' 119.6(5) . . ? C24' C25' H25' 119.7 . . ? C26' C25' C24' 120.5(6) . . ? C26' C25' H25' 119.7 . . ? C25' C26' H26' 120.1 . . ? C27' C26' C25' 119.9(7) . . ? C27' C26' H26' 120.1 . . ? C26' C27' H27' 119.9 . . ? C26' C27' C28' 120.3(7) . . ? C28' C27' H27' 119.9 . . ? C27' C28' H28' 120.0 . . ? C27' C28' C29' 120.0(7) . . ? C29' C28' H28' 120.0 . . ? C24' C29' H29' 120.0 . . ? C28' C29' C24' 119.9(6) . . ? C28' C29' H29' 120.0 . . ? C31' C30' C22' 116.6(5) . . ? O5' C30' C22' 121.4(5) . . ? O5' C30' C31' 121.9(5) . . ? C32' C31' C30' 118.5(6) . . ? C36' C31' C30' 122.4(6) . . ? C36' C31' C32' 119.1(6) . . ? C31' C32' H32' 120.1 . . ? C33' C32' C31' 119.9(6) . . ? C33' C32' H32' 120.1 . . ? C32' C33' H33' 119.7 . . ? C32' C33' C34' 120.6(6) . . ? C34' C33' H33' 119.7 . . ? C33' C34' H34' 119.9 . . ? C33' C34' C35' 120.2(6) . . ? C35' C34' H34' 119.9 . . ? C34' C35' H35' 120.2 . . ? C36' C35' C34' 119.6(7) . . ? C36' C35' H35' 120.2 . . ? C31' C36' H36' 119.7 . . ? C35' C36' C31' 120.6(6) . . ? C35' C36' H36' 119.7 . . ? C16' N1' C9' 112.4(5) . . ? C17' N1' C9' 122.4(5) . . ? C17' N1' C16' 124.3(5) . . ? O2' N2' C18' 121.0(5) . . ? O2' N2' O3' 120.7(5) . . ? O3' N2' C18' 118.3(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 C1 H1 0.9500 . ? C1 C2 1.396(8) . ? C1 C6 1.398(8) . ? C2 H2 0.9500 . ? C2 C3 1.382(9) . ? C3 H3 0.9500 . ? C3 C4 1.358(9) . ? C4 H4 0.9500 . ? C4 C5 1.386(9) . ? C5 H5 0.9500 . ? C5 C6 1.399(8) . ? C6 C7 1.481(8) . ? C7 C8 1.510(8) . ? C7 O1 1.240(7) . ? C8 H8 1.0000 . ? C8 C9 1.535(8) . ? C8 C19 1.553(9) . ? C9 H9 1.0000 . ? C9 C10 1.524(9) . ? C9 N1 1.466(8) . ? C10 C11 1.378(10) . ? C10 C15 1.393(8) . ? C11 H11 0.9500 . ? C11 C12 1.381(9) . ? C12 H12 0.9500 . ? C12 C13 1.380(9) . ? C13 H13 0.9500 . ? C13 C14 1.382(10) . ? C14 H14 0.9500 . ? C14 C15 1.388(9) . ? C15 C16 1.504(10) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 N1 1.472(8) . ? C17 H17 0.9500 . ? C17 C18 1.372(9) . ? C17 N1 1.317(9) . ? C18 C19 1.502(9) . ? C18 N2 1.392(9) . ? C19 H19 1.0000 . ? C19 C20 1.551(9) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.498(10) . ? C21 H21 0.9500 . ? C21 C22 1.338(8) . ? C22 C23 1.499(10) . ? C22 C30 1.507(9) . ? C23 C24 1.475(10) . ? C23 O4 1.242(7) . ? C24 C25 1.400(9) . ? C24 C29 1.392(9) . ? C25 H25 0.9500 . ? C25 C26 1.385(11) . ? C26 H26 0.9500 . ? C26 C27 1.380(11) . ? C27 H27 0.9500 . ? C27 C28 1.385(12) . ? C28 H28 0.9500 . ? C28 C29 1.396(10) . ? C29 H29 0.9500 . ? C30 C31 1.491(9) . ? C30 O5 1.221(8) . ? C31 C32 1.391(9) . ? C31 C36 1.395(10) . ? C32 H32 0.9500 . ? C32 C33 1.372(10) . ? C33 H33 0.9500 . ? C33 C34 1.383(11) . ? C34 H34 0.9500 . ? C34 C35 1.378(10) . ? C35 H35 0.9500 . ? C35 C36 1.392(9) . ? C36 H36 0.9500 . ? N2 O2 1.268(7) . ? N2 O3 1.239(7) . ? C1' H1' 0.9500 . ? C1' C2' 1.379(8) . ? C1' C6' 1.379(8) . ? C2' H2' 0.9500 . ? C2' C3' 1.366(9) . ? C3' H3' 0.9500 . ? C3' C4' 1.394(9) . ? C4' H4' 0.9500 . ? C4' C5' 1.398(8) . ? C5' H5' 0.9500 . ? C5' C6' 1.386(8) . ? C6' C7' 1.496(8) . ? C7' C8' 1.525(8) . ? C7' O1' 1.231(7) . ? C8' H8' 1.0000 . ? C8' C9' 1.530(7) . ? C8' C19' 1.567(9) . ? C9' H9' 1.0000 . ? C9' C10' 1.525(9) . ? C9' N1' 1.489(8) . ? C10' C11' 1.379(9) . ? C10' C15' 1.382(8) . ? C11' H11' 0.9500 . ? C11' C12' 1.387(9) . ? C12' H12' 0.9500 . ? C12' C13' 1.382(9) . ? C13' H13' 0.9500 . ? C13' C14' 1.378(10) . ? C14' H14' 0.9500 . ? C14' C15' 1.384(9) . ? C15' C16' 1.504(10) . ? C16' H16C 0.9900 . ? C16' H16D 0.9900 . ? C16' N1' 1.476(7) . ? C17' H17' 0.9500 . ? C17' C18' 1.351(8) . ? C17' N1' 1.322(8) . ? C18' C19' 1.498(8) . ? C18' N2' 1.408(8) . ? C19' H19' 1.0000 . ? C19' C20' 1.560(8) . ? C20' H20C 0.9900 . ? C20' H20D 0.9900 . ? C20' C21' 1.493(9) . ? C21' H21' 0.9500 . ? C21' C22' 1.329(8) . ? C22' C23' 1.484(9) . ? C22' C30' 1.517(8) . ? C23' C24' 1.502(9) . ? C23' O4' 1.226(7) . ? C24' C25' 1.381(8) . ? C24' C29' 1.393(9) . ? C25' H25' 0.9500 . ? C25' C26' 1.378(9) . ? C26' H26' 0.9500 . ? C26' C27' 1.377(10) . ? C27' H27' 0.9500 . ? C27' C28' 1.379(11) . ? C28' H28' 0.9500 . ? C28' C29' 1.381(10) . ? C29' H29' 0.9500 . ? C30' C31' 1.491(8) . ? C30' O5' 1.221(8) . ? C31' C32' 1.407(8) . ? C31' C36' 1.395(9) . ? C32' H32' 0.9500 . ? C32' C33' 1.371(9) . ? C33' H33' 0.9500 . ? C33' C34' 1.386(10) . ? C34' H34' 0.9500 . ? C34' C35' 1.388(9) . ? C35' H35' 0.9500 . ? C35' C36' 1.382(8) . ? C36' H36' 0.9500 . ? N2' O2' 1.251(7) . ? N2' O3' 1.260(6) . ? 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 C1 C2 C3 C4 -0.2(11) . . . . ? C1 C6 C7 C8 32.1(9) . . . . ? C1 C6 C7 O1 -153.3(6) . . . . ? C2 C1 C6 C5 -0.7(10) . . . . ? C2 C1 C6 C7 178.7(6) . . . . ? C2 C3 C4 C5 -0.4(11) . . . . ? C3 C4 C5 C6 0.5(10) . . . . ? C4 C5 C6 C1 0.0(10) . . . . ? C4 C5 C6 C7 -179.4(6) . . . . ? C5 C6 C7 C8 -148.5(6) . . . . ? C5 C6 C7 O1 26.1(9) . . . . ? C6 C1 C2 C3 0.8(11) . . . . ? C6 C7 C8 C9 -160.4(5) . . . . ? C6 C7 C8 C19 75.5(6) . . . . ? C7 C8 C9 C10 72.7(7) . . . . ? C7 C8 C9 N1 -172.2(5) . . . . ? C7 C8 C19 C18 171.9(5) . . . . ? C7 C8 C19 C20 47.9(6) . . . . ? C8 C9 C10 C11 -49.3(9) . . . . ? C8 C9 C10 C15 130.9(5) . . . . ? C8 C9 N1 C16 -142.6(5) . . . . ? C8 C9 N1 C17 24.8(7) . . . . ? C8 C19 C20 C21 173.6(5) . . . . ? C9 C8 C19 C18 48.8(6) . . . . ? C9 C8 C19 C20 -75.2(6) . . . . ? C9 C10 C11 C12 179.0(6) . . . . ? C9 C10 C15 C14 -180.0(5) . . . . ? C9 C10 C15 C16 0.1(7) . . . . ? C10 C9 N1 C16 -18.1(6) . . . . ? C10 C9 N1 C17 149.3(5) . . . . ? C10 C11 C12 C13 1.7(10) . . . . ? C10 C15 C16 N1 -10.6(6) . . . . ? C11 C10 C15 C14 0.1(9) . . . . ? C11 C10 C15 C16 -179.8(6) . . . . ? C11 C12 C13 C14 -1.4(10) . . . . ? C12 C13 C14 C15 0.4(10) . . . . ? C13 C14 C15 C10 0.2(9) . . . . ? C13 C14 C15 C16 -179.9(6) . . . . ? C14 C15 C16 N1 169.5(6) . . . . ? C15 C10 C11 C12 -1.1(9) . . . . ? C15 C16 N1 C9 18.1(6) . . . . ? C15 C16 N1 C17 -149.0(5) . . . . ? C17 C18 C19 C8 -24.0(7) . . . . ? C17 C18 C19 C20 99.5(7) . . . . ? C17 C18 N2 O2 -12.6(8) . . . . ? C17 C18 N2 O3 168.3(5) . . . . ? C18 C17 N1 C9 1.5(9) . . . . ? C18 C17 N1 C16 167.6(5) . . . . ? C18 C19 C20 C21 52.5(7) . . . . ? C19 C8 C9 C10 -165.6(5) . . . . ? C19 C8 C9 N1 -50.5(6) . . . . ? C19 C18 N2 O2 171.7(5) . . . . ? C19 C18 N2 O3 -7.4(8) . . . . ? C19 C20 C21 C22 -117.5(7) . . . . ? C20 C21 C22 C23 -171.6(6) . . . . ? C20 C21 C22 C30 2.4(9) . . . . ? C21 C22 C23 C24 -26.6(9) . . . . ? C21 C22 C23 O4 152.2(6) . . . . ? C21 C22 C30 C31 91.0(8) . . . . ? C21 C22 C30 O5 -85.7(8) . . . . ? C22 C23 C24 C25 147.6(6) . . . . ? C22 C23 C24 C29 -36.9(9) . . . . ? C22 C30 C31 C32 -153.4(6) . . . . ? C22 C30 C31 C36 23.9(9) . . . . ? C23 C22 C30 C31 -94.6(7) . . . . ? C23 C22 C30 O5 88.8(8) . . . . ? C23 C24 C25 C26 177.2(6) . . . . ? C23 C24 C29 C28 -175.6(6) . . . . ? C24 C25 C26 C27 -1.8(11) . . . . ? C25 C24 C29 C28 -0.2(10) . . . . ? C25 C26 C27 C28 0.5(12) . . . . ? C26 C27 C28 C29 0.9(12) . . . . ? C27 C28 C29 C24 -1.0(11) . . . . ? C29 C24 C25 C26 1.6(10) . . . . ? C30 C22 C23 C24 159.2(6) . . . . ? C30 C22 C23 O4 -21.9(8) . . . . ? C30 C31 C32 C33 177.3(6) . . . . ? C30 C31 C36 C35 -179.7(5) . . . . ? C31 C32 C33 C34 1.5(10) . . . . ? C32 C31 C36 C35 -2.3(9) . . . . ? C32 C33 C34 C35 -0.5(11) . . . . ? C33 C34 C35 C36 -1.8(10) . . . . ? C34 C35 C36 C31 3.2(9) . . . . ? C36 C31 C32 C33 -0.1(9) . . . . ? N1 C9 C10 C11 -169.7(6) . . . . ? N1 C9 C10 C15 10.5(6) . . . . ? N1 C17 C18 C19 -1.5(9) . . . . ? N1 C17 C18 N2 -177.0(5) . . . . ? N2 C18 C19 C8 151.6(5) . . . . ? N2 C18 C19 C20 -84.9(7) . . . . ? O1 C7 C8 C9 25.0(8) . . . . ? O1 C7 C8 C19 -99.1(6) . . . . ? O4 C23 C24 C25 -31.3(9) . . . . ? O4 C23 C24 C29 144.2(6) . . . . ? O5 C30 C31 C32 23.2(9) . . . . ? O5 C30 C31 C36 -159.4(6) . . . . ? C1' C2' C3' C4' 2.5(10) . . . . ? C1' C6' C7' C8' 158.3(6) . . . . ? C1' C6' C7' O1' -17.0(9) . . . . ? C2' C1' C6' C5' -2.0(10) . . . . ? C2' C1' C6' C7' 177.1(6) . . . . ? C2' C3' C4' C5' -1.0(10) . . . . ? C3' C4' C5' C6' -2.0(10) . . . . ? C4' C5' C6' C1' 3.4(9) . . . . ? C4' C5' C6' C7' -175.6(6) . . . . ? C5' C6' C7' C8' -22.6(9) . . . . ? C5' C6' C7' O1' 162.0(6) . . . . ? C6' C1' C2' C3' -1.0(10) . . . . ? C6' C7' C8' C9' 166.9(5) . . . . ? C6' C7' C8' C19' -70.9(6) . . . . ? C7' C8' C9' C10' -73.2(6) . . . . ? C7' C8' C9' N1' 172.5(5) . . . . ? C7' C8' C19' C18' -171.5(4) . . . . ? C7' C8' C19' C20' -47.4(6) . . . . ? C8' C9' C10' C11' 52.2(8) . . . . ? C8' C9' C10' C15' -131.8(5) . . . . ? C8' C9' N1' C16' 142.2(5) . . . . ? C8' C9' N1' C17' -27.5(8) . . . . ? C8' C19' C20' C21' -168.5(5) . . . . ? C9' C8' C19' C18' -49.2(6) . . . . ? C9' C8' C19' C20' 75.0(6) . . . . ? C9' C10' C11' C12' 176.8(5) . . . . ? C9' C10' C15' C14' -177.9(5) . . . . ? C9' C10' C15' C16' 2.9(6) . . . . ? C10' C9' N1' C16' 18.1(6) . . . . ? C10' C9' N1' C17' -151.7(5) . . . . ? C10' C11' C12' C13' -0.4(8) . . . . ? C10' C15' C16' N1' 8.1(6) . . . . ? C11' C10' C15' C14' -1.5(8) . . . . ? C11' C10' C15' C16' 179.3(5) . . . . ? C11' C12' C13' C14' 0.0(9) . . . . ? C12' C13' C14' C15' -0.3(9) . . . . ? C13' C14' C15' C10' 1.1(9) . . . . ? C13' C14' C15' C16' -179.9(6) . . . . ? C14' C15' C16' N1' -171.1(6) . . . . ? C15' C10' C11' C12' 1.1(8) . . . . ? C15' C16' N1' C9' -16.7(6) . . . . ? C15' C16' N1' C17' 152.9(5) . . . . ? C17' C18' C19' C8' 23.5(7) . . . . ? C17' C18' C19' C20' -99.4(7) . . . . ? C17' C18' N2' O2' 12.8(8) . . . . ? C17' C18' N2' O3' -167.2(5) . . . . ? C18' C17' N1' C9' -0.2(9) . . . . ? C18' C17' N1' C16' -168.7(5) . . . . ? C18' C19' C20' C21' -47.4(7) . . . . ? C19' C8' C9' C10' 166.1(5) . . . . ? C19' C8' C9' N1' 51.8(6) . . . . ? C19' C18' N2' O2' -171.1(5) . . . . ? C19' C18' N2' O3' 8.8(7) . . . . ? C19' C20' C21' C22' 113.0(7) . . . . ? C20' C21' C22' C23' 171.2(6) . . . . ? C20' C21' C22' C30' -1.4(9) . . . . ? C21' C22' C23' C24' 32.6(9) . . . . ? C21' C22' C23' O4' -147.0(6) . . . . ? C21' C22' C30' C31' -96.1(7) . . . . ? C21' C22' C30' O5' 80.1(8) . . . . ? C22' C23' C24' C25' 37.6(9) . . . . ? C22' C23' C24' C29' -146.1(6) . . . . ? C22' C30' C31' C32' 155.4(5) . . . . ? C22' C30' C31' C36' -23.6(8) . . . . ? C23' C22' C30' C31' 90.7(7) . . . . ? C23' C22' C30' O5' -93.0(7) . . . . ? C23' C24' C25' C26' 175.8(6) . . . . ? C23' C24' C29' C28' -176.4(6) . . . . ? C24' C25' C26' C27' 1.8(10) . . . . ? C25' C24' C29' C28' -0.1(10) . . . . ? C25' C26' C27' C28' -2.6(10) . . . . ? C26' C27' C28' C29' 2.1(10) . . . . ? C27' C28' C29' C24' -0.7(10) . . . . ? C29' C24' C25' C26' -0.5(10) . . . . ? C30' C22' C23' C24' -154.6(5) . . . . ? C30' C22' C23' O4' 25.8(8) . . . . ? C30' C31' C32' C33' -177.9(5) . . . . ? C30' C31' C36' C35' 179.6(5) . . . . ? C31' C32' C33' C34' -2.8(9) . . . . ? C32' C31' C36' C35' 0.6(8) . . . . ? C32' C33' C34' C35' 2.8(10) . . . . ? C33' C34' C35' C36' -1.0(9) . . . . ? C34' C35' C36' C31' -0.7(9) . . . . ? C36' C31' C32' C33' 1.1(8) . . . . ? N1' C9' C10' C11' 171.6(6) . . . . ? N1' C9' C10' C15' -12.4(6) . . . . ? N1' C17' C18' C19' 1.8(9) . . . . ? N1' C17' C18' N2' 177.6(5) . . . . ? N2' C18' C19' C8' -152.2(5) . . . . ? N2' C18' C19' C20' 84.8(6) . . . . ? O1' C7' C8' C9' -17.7(8) . . . . ? O1' C7' C8' C19' 104.5(6) . . . . ? O4' C23' C24' C25' -142.8(6) . . . . ? O4' C23' C24' C29' 33.5(9) . . . . ? O5' C30' C31' C32' -20.9(9) . . . . ? O5' C30' C31' C36' 160.1(6) . . . . ?