#------------------------------------------------------------------------------ #$Date: 2019-11-08 00:58:48 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224380 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049254.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_7049254 loop_ _publ_author_name 'Yang, Zhao-Fu' 'Tian, Yong-Mei' 'Zhang, Wan-Ying' 'Chen, Peng' 'Li, Hong-Feng' 'Zhang, Yi-Quan' 'Sun, Wen-Bin' _publ_section_title ; High local coordination symmetry around the spin center and the alignment between magnetic and symmetric axes together play a crucial role in single-molecule magnet performance. ; _journal_issue 15 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 4931 _journal_page_last 4940 _journal_paper_doi 10.1039/c9dt00058e _journal_volume 48 _journal_year 2019 _chemical_formula_sum 'C68 H56 Dy2 N6 O10' _chemical_formula_weight 1442.18 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-01-30 deposited with the CCDC. 2019-03-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.707(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 24.7131(14) _cell_length_b 18.3426(8) _cell_length_c 27.265(3) _cell_measurement_reflns_used 8107 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.2094 _cell_measurement_theta_min 3.0029 _cell_volume 12102.2(16) _computing_cell_refinement 'CrysAlis PRO (Agilent, 2011)' _computing_data_collection 'CrysAlis PRO (Agilent, 2011)' _computing_data_reduction 'CrysAlis PRO (Agilent, 2011)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'CrysAlis PRO (Agilent, 2011)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.858 _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0585 _diffrn_reflns_av_unetI/netI 0.1046 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.858 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 70013 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.858 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.274 _diffrn_reflns_theta_min 3.009 _diffrn_source '\w scans' _exptl_absorpt_coefficient_mu 2.516 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.583 _exptl_crystal_description block _exptl_crystal_F_000 5744 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 2.228 _refine_diff_density_min -1.573 _refine_diff_density_rms 0.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1564 _refine_ls_number_reflns 28333 _refine_ls_number_restraints 2706 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.1431 _refine_ls_R_factor_gt 0.0733 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+59.5499P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1546 _refine_ls_wR_factor_ref 0.2009 _reflns_Friedel_coverage 0.000 _reflns_number_gt 15417 _reflns_number_total 28333 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00058e2.cif _cod_data_source_block 6 _cod_depositor_comments 'Adding full bibliography for 7049253--7049258.cif.' _cod_original_cell_volume 12102.0(14) _cod_database_code 7049254 _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_min 0.58010 _shelx_estimated_absorpt_t_max 1.00000 _shelx_res_file ; YZF-232-1.res created by SHELXL-2014/7 TITL yzf-232-1_a.res in P2(1)/c REM Old TITL YZF-232-1 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.181, Rweak 0.015, Alpha 0.085, Orientation as input REM Formula found by SHELXT: C121 O24 N9 Dy4 CELL 0.71073 24.7131 18.3426 27.2646 90 101.707 90 ZERR 8 0.0014 0.0008 0.0025 0 0.007 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Dy N O UNIT 544 448 16 48 80 DFIX 0.85 0.01 O13 H13 DFIX 0.85 0.01 O18 H18 DFIX 0.85 0.01 O3 H3 DFIX 0.85 0.01 O8 H8 DANG 1.943296 0.02 C129 H13 DANG 3.009485 0.02 Dy3 H13 DANG 1.87433 0.02 C131 H18 DANG 2.830427 0.02 Dy4 H18 DANG 1.936157 0.02 C133 H3 DANG 2.908616 0.02 Dy1 H3 DANG 2.060962 0.02 C135 H8 DANG 3.027473 0.02 Dy2 H8 DELU 0.0001 0.0001 C135 C136 L.S. 4 0 0 PLAN 30 BOND $H list 4 fmap 2 53 acta delu 0.001 0.01 o8 c135 dfix 1.45 c135 c136 isor 0.05 c135 isor 0.05 O8 simu 0.005 0.01 3.8 $c delu 0.001 0.01 o3 c133 delu 0.001 0.01 o13 c129 delu 0.001 0.01 o18 c131 REM REM REM WGHT 0.060800 59.549900 FVAR 0.06769 DY1 3 0.689824 0.511862 0.417225 11.00000 0.04264 0.03349 = 0.03803 0.00015 0.00234 0.00852 DY2 3 0.556455 0.461950 0.325021 11.00000 0.04195 0.03514 = 0.03453 0.00075 0.00470 0.00721 DY3 3 0.801405 0.036511 0.570397 11.00000 0.04230 0.04156 = 0.04109 -0.00273 0.00003 -0.01196 DY4 3 0.936922 -0.000065 0.664113 11.00000 0.04586 0.04052 = 0.04872 0.00014 -0.00424 -0.01290 O7 5 0.628386 0.548187 0.342525 11.00000 0.04311 0.03674 = 0.03809 0.00069 0.00250 0.00405 O2 5 0.622615 0.419655 0.395278 11.00000 0.05561 0.03340 = 0.03154 -0.00088 0.01035 0.00363 O12 5 0.875220 -0.046590 0.592461 11.00000 0.04590 0.03453 = 0.05530 -0.00099 -0.00086 -0.00693 O5 5 0.701210 0.505002 0.503028 11.00000 0.07085 0.04686 = 0.03424 0.00157 0.00134 0.02477 O10 5 0.619419 0.390716 0.293269 11.00000 0.05040 0.04825 = 0.03636 -0.00882 0.00440 0.02068 O4 5 0.625356 0.589227 0.443556 11.00000 0.04579 0.04555 = 0.03881 -0.01238 0.00536 0.01408 O13 5 0.776589 -0.007917 0.647115 11.00000 0.05989 0.05935 = 0.04837 0.00936 0.00082 -0.00801 H13 2 0.792327 -0.044610 0.663437 11.00000 -1.50000 O6 5 0.501087 0.362815 0.325153 11.00000 0.04550 0.03650 = 0.07233 -0.00819 0.00126 0.00787 O11 5 0.743800 0.134098 0.568082 11.00000 0.04867 0.03627 = 0.07020 0.00433 -0.01004 -0.00868 O9 5 0.536648 0.470314 0.239874 11.00000 0.06574 0.06466 = 0.03732 0.00128 0.00792 0.02512 O17 5 0.866894 0.087558 0.638533 11.00000 0.04133 0.03619 = 0.06208 -0.00376 -0.00783 -0.00669 O19 5 0.872614 -0.071914 0.695140 11.00000 0.04729 0.05002 = 0.05978 0.01471 0.00368 -0.00954 O8 5 0.531041 0.513424 0.400205 11.00000 0.05750 0.06988 = 0.05816 -0.02140 0.00703 0.01015 H8 2 0.547813 0.549403 0.416621 11.00000 -1.50000 O1 5 0.740486 0.615034 0.420931 11.00000 0.05367 0.04463 = 0.07633 0.00394 -0.00403 0.00634 O16 5 0.988826 -0.102152 0.674974 11.00000 0.05766 0.04106 = 0.08298 0.00491 -0.00406 -0.01170 O20 5 0.952570 0.014701 0.750238 11.00000 0.06884 0.04508 = 0.05188 -0.00543 0.00036 -0.00999 O14 5 0.863975 0.101879 0.533828 11.00000 0.05026 0.05791 = 0.05030 0.00419 0.00258 -0.01719 N8 4 0.698922 0.013700 0.549883 11.00000 0.05381 0.03443 = 0.04365 -0.01049 -0.00002 -0.01347 N4 4 0.524263 0.588075 0.305694 11.00000 0.03790 0.03897 = 0.04801 0.00114 0.00428 0.01928 O18 5 0.966552 0.036448 0.587650 11.00000 0.06431 0.08496 = 0.06559 0.00807 -0.01203 -0.02837 H18 2 0.941885 0.023725 0.562585 11.00000 -1.50000 N7 4 0.772755 -0.089974 0.555875 11.00000 0.04041 0.04104 = 0.05419 0.00042 0.00078 -0.01643 O15 5 0.778027 0.022329 0.484433 11.00000 0.05631 0.08141 = 0.04718 -0.00510 0.00137 -0.01973 N5 4 0.453887 0.481692 0.302852 11.00000 0.04519 0.03049 = 0.05080 -0.00537 0.01599 0.01305 N10 4 0.970777 0.124590 0.678240 11.00000 0.05529 0.04021 = 0.05533 -0.00239 -0.00497 -0.01857 O3 5 0.721339 0.461494 0.344276 11.00000 0.07465 0.10694 = 0.03810 0.00450 0.01220 0.02882 H3 2 0.703395 0.479618 0.316802 11.00000 -1.50000 N6 4 0.417635 0.423603 0.305911 11.00000 0.05077 0.03983 = 0.05683 -0.00313 0.00568 0.00267 N9 4 0.662093 0.070116 0.550072 11.00000 0.04391 0.04075 = 0.05663 -0.00058 0.00446 0.00262 N3 4 0.825683 0.562760 0.451895 11.00000 0.04441 0.04606 = 0.08030 0.00513 -0.00495 0.00387 C34 1 0.619626 0.617481 0.325855 11.00000 0.05882 0.03911 = 0.06341 0.01317 0.01135 0.00462 C33 1 0.563912 0.638896 0.307821 11.00000 0.05787 0.03836 = 0.06504 0.01339 0.01358 0.00472 N11 4 1.039396 0.015267 0.693726 11.00000 0.05023 0.04896 = 0.05954 -0.00274 -0.00063 -0.01748 N1 4 0.725969 0.389843 0.442679 11.00000 0.03980 0.03753 = 0.05467 0.00756 0.00189 0.02175 N2 4 0.792241 0.502128 0.450114 11.00000 0.04487 0.04499 = 0.05958 0.00632 0.01205 0.00621 C66 1 0.867008 -0.117090 0.578657 11.00000 0.05304 0.04658 = 0.07329 -0.00901 0.00189 -0.00598 C75 1 0.690661 0.130247 0.560876 11.00000 0.07110 0.05069 = 0.07596 0.00007 0.00693 0.00059 C58 1 0.621659 0.361826 0.251195 11.00000 0.05536 0.04338 = 0.05454 -0.00487 0.00864 0.00860 C55 1 0.523749 0.472740 0.152529 11.00000 0.05566 0.04135 = 0.04681 -0.00250 0.00606 0.00112 C101 1 0.934015 0.179249 0.665827 11.00000 0.06218 0.04899 = 0.08262 -0.00893 0.00231 -0.00792 C38 1 0.549841 0.711728 0.292395 11.00000 0.05952 0.03926 = 0.06558 0.01424 0.01203 0.00629 C59 1 0.657160 0.295359 0.253098 11.00000 0.05757 0.04504 = 0.05687 -0.00559 0.00822 0.01057 C87 1 0.763247 0.011854 0.398412 11.00000 0.06892 0.05598 = 0.06093 -0.00064 0.00384 -0.00032 C44 1 0.419199 0.297583 0.329096 11.00000 0.07640 0.05101 = 0.07288 0.00642 0.00717 -0.00011 C26 1 0.625533 0.624426 0.483449 11.00000 0.05435 0.04018 = 0.05455 -0.00372 0.00425 0.00926 C56 1 0.552327 0.442986 0.202888 11.00000 0.05422 0.04145 = 0.04740 -0.00241 0.00678 0.00236 C23 1 0.720320 0.523295 0.589154 11.00000 0.06060 0.04291 = 0.05005 -0.00048 0.00432 0.00735 C24 1 0.691036 0.542294 0.537886 11.00000 0.05896 0.04249 = 0.05118 -0.00014 0.00423 0.00735 C27 1 0.594519 0.694274 0.478808 11.00000 0.05559 0.04036 = 0.05787 -0.00506 0.00194 0.01091 C49 1 0.448913 0.233513 0.337562 11.00000 0.07735 0.05148 = 0.07512 0.00833 0.00659 -0.00017 AFIX 43 H49 2 0.486323 0.233351 0.336631 11.00000 -1.20000 AFIX 0 C90 1 0.866689 0.125125 0.489352 11.00000 0.06543 0.05369 = 0.06765 0.00305 0.00900 -0.00196 C74 1 0.680099 -0.050206 0.538015 11.00000 0.05377 0.04675 = 0.07358 -0.00878 0.00451 -0.00661 AFIX 43 H74 2 0.642364 -0.058497 0.527810 11.00000 -1.20000 AFIX 0 C35 1 0.659570 0.667966 0.324400 11.00000 0.05977 0.04210 = 0.06605 0.01498 0.00977 0.00417 AFIX 43 H35 2 0.696587 0.654712 0.333336 11.00000 -1.20000 AFIX 0 C43 1 0.448607 0.365267 0.319201 11.00000 0.07678 0.05336 = 0.07286 0.00710 0.01151 0.00150 C37 1 0.592719 0.761996 0.294662 11.00000 0.06177 0.03975 = 0.06680 0.01472 0.01121 0.00528 AFIX 43 H37 2 0.584894 0.810444 0.285949 11.00000 -1.20000 AFIX 0 C25 1 0.654565 0.602731 0.530405 11.00000 0.05665 0.04075 = 0.05104 -0.00249 0.00468 0.00970 AFIX 43 H25 2 0.649773 0.629260 0.558279 11.00000 -1.20000 AFIX 0 C54 1 0.550133 0.478145 0.111920 11.00000 0.05680 0.04093 = 0.04728 -0.00202 0.00663 0.00049 AFIX 43 H54 2 0.585576 0.459769 0.113848 11.00000 -1.20000 AFIX 0 C57 1 0.591100 0.387083 0.205972 11.00000 0.05690 0.04359 = 0.05048 -0.00422 0.00762 0.00582 AFIX 43 H57 2 0.596735 0.365794 0.176458 11.00000 -1.20000 AFIX 0 C1 1 0.634359 0.350547 0.410266 11.00000 0.06867 0.04787 = 0.06909 0.00694 0.01022 0.00531 C73 1 0.719855 -0.109741 0.541027 11.00000 0.05150 0.04416 = 0.07287 -0.01019 0.00489 -0.00709 C22 1 0.695256 0.526176 0.629788 11.00000 0.06149 0.04626 = 0.05284 0.00029 0.00399 0.00663 AFIX 43 H22 2 0.659062 0.542650 0.626081 11.00000 -1.20000 AFIX 0 C53 1 0.522307 0.511225 0.069312 11.00000 0.05946 0.04369 = 0.04870 -0.00182 0.00613 -0.00051 AFIX 43 H53 2 0.539890 0.515784 0.042370 11.00000 -1.20000 AFIX 0 N12 4 1.073326 -0.045708 0.702404 11.00000 0.05407 0.05626 = 0.08658 -0.00131 -0.01095 -0.00099 C11 1 0.793794 0.618321 0.433896 11.00000 0.06601 0.06034 = 0.09988 0.00912 0.00129 -0.00500 C50 1 0.470200 0.501040 0.148168 11.00000 0.05779 0.04477 = 0.04962 -0.00104 0.00614 0.00192 AFIX 43 H50 2 0.452322 0.499102 0.175046 11.00000 -1.20000 AFIX 0 C97 1 0.877861 0.159154 0.646596 11.00000 0.06243 0.04799 = 0.08201 -0.01022 0.00200 -0.00654 C122 1 0.874470 -0.104436 0.735645 11.00000 0.06068 0.05774 = 0.07140 0.00899 0.00519 -0.00130 C52 1 0.471202 0.537249 0.064531 11.00000 0.06105 0.04416 = 0.04886 -0.00091 0.00464 0.00103 AFIX 43 H52 2 0.453780 0.559122 0.034721 11.00000 -1.20000 AFIX 0 C36 1 0.645413 0.739916 0.309526 11.00000 0.06167 0.04235 = 0.06779 0.01451 0.01079 0.00424 AFIX 43 H36 2 0.673591 0.773666 0.309966 11.00000 -1.20000 AFIX 0 C88 1 0.793669 0.044969 0.446057 11.00000 0.06739 0.05459 = 0.06198 -0.00038 0.00586 -0.00023 C32 1 0.589045 0.733608 0.435305 11.00000 0.05912 0.04417 = 0.05935 -0.00339 0.00256 0.01084 AFIX 43 H32 2 0.601795 0.714023 0.408293 11.00000 -1.20000 AFIX 0 C41 1 0.471473 0.603727 0.290229 11.00000 0.05829 0.03921 = 0.06874 0.01156 0.01374 0.00701 C51 1 0.444642 0.531732 0.103320 11.00000 0.05765 0.04557 = 0.05175 -0.00014 0.00299 0.00225 AFIX 43 H51 2 0.408635 0.548934 0.099570 11.00000 -1.20000 AFIX 0 C65 1 0.811956 -0.141543 0.560485 11.00000 0.05395 0.04693 = 0.07484 -0.00925 0.00136 -0.00680 C96 1 0.926435 0.224649 0.531141 11.00000 0.06589 0.05578 = 0.07519 0.00205 0.00809 -0.00507 AFIX 43 H96 2 0.920339 0.207173 0.561580 11.00000 -1.20000 AFIX 0 C91 1 0.903870 0.187130 0.487580 11.00000 0.06634 0.05492 = 0.07025 0.00477 0.01007 -0.00284 C89 1 0.834260 0.096107 0.446483 11.00000 0.06723 0.05394 = 0.06568 0.00140 0.00756 -0.00137 AFIX 43 H89 2 0.840399 0.112406 0.415775 11.00000 -1.20000 AFIX 0 C20 1 0.777070 0.480748 0.681948 11.00000 0.06471 0.04986 = 0.05392 0.00157 0.00135 0.00598 AFIX 43 H20 2 0.795772 0.466370 0.713573 11.00000 -1.20000 AFIX 0 C9 1 0.778443 0.380238 0.464278 11.00000 0.06719 0.05018 = 0.07216 0.00655 0.01201 0.00697 C2 1 0.597724 0.295106 0.403470 11.00000 0.07015 0.05018 = 0.07095 0.00879 0.01006 0.00439 AFIX 43 H2 2 0.561206 0.304285 0.388105 11.00000 -1.20000 AFIX 0 C12 1 0.818801 0.688714 0.425288 11.00000 0.06673 0.06226 = 0.10558 0.01259 -0.00050 -0.00724 C21 1 0.724058 0.504611 0.675592 11.00000 0.06426 0.04923 = 0.05277 0.00018 0.00418 0.00461 AFIX 43 H21 2 0.707047 0.506282 0.703029 11.00000 -1.20000 AFIX 0 C40 1 0.454661 0.674013 0.273501 11.00000 0.06046 0.04082 = 0.07206 0.01432 0.01074 0.00796 AFIX 43 H40 2 0.417464 0.684635 0.261918 11.00000 -1.20000 AFIX 0 C120 1 0.943621 -0.023019 0.786871 11.00000 0.07117 0.06340 = 0.06666 0.00031 0.00096 0.00444 C119 1 0.977928 -0.005029 0.836500 11.00000 0.07436 0.06615 = 0.06750 -0.00041 0.00083 0.00505 C121 1 0.906539 -0.082270 0.781112 11.00000 0.06533 0.05976 = 0.06921 0.00540 0.00515 0.00155 AFIX 43 H121 2 0.903319 -0.108277 0.809661 11.00000 -1.20000 AFIX 0 C123 1 0.842480 -0.173828 0.733553 11.00000 0.06072 0.05874 = 0.07537 0.01218 0.00534 -0.00409 C102 1 0.947903 0.253596 0.674673 11.00000 0.06357 0.04936 = 0.08530 -0.01093 0.00188 -0.00737 C42 1 0.433062 0.543767 0.290116 11.00000 0.06066 0.04229 = 0.07255 0.01143 0.01346 0.00776 AFIX 43 H42 2 0.395041 0.550551 0.281142 11.00000 -1.20000 AFIX 0 C5 1 0.690331 0.334947 0.434534 11.00000 0.06584 0.04736 = 0.07023 0.00752 0.01112 0.00521 C39 1 0.494115 0.726656 0.274569 11.00000 0.06094 0.04122 = 0.06963 0.01368 0.01249 0.00752 AFIX 43 H39 2 0.483481 0.773309 0.263162 11.00000 -1.20000 AFIX 0 C67 1 0.909649 -0.167123 0.581570 11.00000 0.05339 0.04919 = 0.07736 -0.01253 0.00065 -0.00605 AFIX 43 H67 2 0.946186 -0.152438 0.592068 11.00000 -1.20000 AFIX 0 C10 1 0.812771 0.442802 0.468570 11.00000 0.06500 0.05452 = 0.07696 0.00610 0.00884 0.00579 AFIX 43 H10 2 0.849688 0.440156 0.484672 11.00000 -1.20000 AFIX 0 C82 1 0.711443 -0.018420 0.396039 11.00000 0.07081 0.05885 = 0.06291 -0.00342 0.00344 -0.00009 AFIX 43 H82 2 0.695547 -0.017126 0.424159 11.00000 -1.20000 AFIX 0 C18 1 0.774656 0.498496 0.595790 11.00000 0.06092 0.04815 = 0.05309 0.00125 0.00502 0.00629 AFIX 43 H18A 2 0.791701 0.496063 0.568397 11.00000 -1.20000 AFIX 0 C76 1 0.660765 0.199016 0.567219 11.00000 0.07044 0.04980 = 0.07685 0.00194 0.00543 0.00222 C19 1 0.803357 0.477625 0.642156 11.00000 0.06268 0.04828 = 0.05867 -0.00230 0.00330 0.00891 AFIX 43 H19 2 0.839759 0.461734 0.646542 11.00000 -1.20000 AFIX 0 C30 1 0.545384 0.830790 0.469486 11.00000 0.06047 0.04504 = 0.06428 -0.00481 0.00163 0.01262 AFIX 43 H30 2 0.529324 0.876852 0.466363 11.00000 -1.20000 AFIX 0 C86 1 0.786923 0.006757 0.355628 11.00000 0.07175 0.05754 = 0.06144 -0.00053 0.00415 -0.00048 AFIX 43 H86 2 0.821749 0.026212 0.355972 11.00000 -1.20000 AFIX 0 C106 1 1.060577 0.078234 0.705185 11.00000 0.06271 0.05519 = 0.08773 -0.00775 0.00330 -0.00881 AFIX 43 H106 2 1.097994 0.083827 0.718883 11.00000 -1.20000 AFIX 0 C60 1 0.673384 0.267124 0.211812 11.00000 0.06087 0.04905 = 0.05896 -0.00509 0.00821 0.01131 AFIX 43 H60 2 0.664388 0.291215 0.181225 11.00000 -1.20000 AFIX 0 C105 1 1.023873 0.140194 0.695928 11.00000 0.06224 0.05158 = 0.08487 -0.00828 0.00504 -0.01006 C28 1 0.573509 0.725452 0.517070 11.00000 0.05748 0.04468 = 0.05898 -0.00421 0.00298 0.01038 AFIX 43 H28 2 0.575889 0.699982 0.546926 11.00000 -1.20000 AFIX 0 C64 1 0.673118 0.259706 0.297513 11.00000 0.06302 0.05014 = 0.06166 -0.00292 0.00903 0.01048 AFIX 43 H64 2 0.664061 0.279564 0.326185 11.00000 -1.20000 AFIX 0 C31 1 0.564791 0.802157 0.430935 11.00000 0.06085 0.04689 = 0.06253 -0.00089 0.00139 0.00906 AFIX 43 H31 2 0.561925 0.828392 0.401331 11.00000 -1.20000 AFIX 0 C114 1 1.028327 0.028260 0.839402 11.00000 0.07553 0.06921 = 0.06870 -0.00170 0.00016 0.00546 AFIX 43 H114 2 1.040184 0.039005 0.809952 11.00000 -1.20000 AFIX 0 C107 1 1.041182 -0.103469 0.690619 11.00000 0.07335 0.06254 = 0.10075 0.00135 -0.00081 0.00181 C85 1 0.758009 -0.027279 0.313359 11.00000 0.07449 0.05993 = 0.06168 -0.00164 0.00394 -0.00020 AFIX 43 H85 2 0.774015 -0.031921 0.285449 11.00000 -1.20000 AFIX 0 C116 1 1.043315 0.029036 0.927549 11.00000 0.08135 0.07273 = 0.07004 -0.00243 -0.00216 0.00620 AFIX 43 H116 2 1.065215 0.040416 0.958541 11.00000 -1.20000 AFIX 0 C45 1 0.363693 0.296765 0.331419 11.00000 0.07781 0.05289 = 0.07563 0.00617 0.00706 -0.00040 AFIX 43 H45 2 0.343021 0.339401 0.325594 11.00000 -1.20000 AFIX 0 C62 1 0.717039 0.168118 0.260024 11.00000 0.06445 0.05116 = 0.06356 -0.00558 0.00773 0.01265 AFIX 43 H62 2 0.737106 0.124930 0.262268 11.00000 -1.20000 AFIX 0 C17 1 0.785898 0.749080 0.414690 11.00000 0.06940 0.06334 = 0.10746 0.01298 -0.00026 -0.00781 AFIX 43 H17 2 0.748023 0.744433 0.412590 11.00000 -1.20000 AFIX 0 C29 1 0.549008 0.793571 0.512188 11.00000 0.05909 0.04644 = 0.06158 -0.00687 0.00285 0.01155 AFIX 43 H29 2 0.535112 0.813403 0.538501 11.00000 -1.20000 AFIX 0 C72 1 0.704996 -0.180980 0.527770 11.00000 0.05374 0.04753 = 0.07703 -0.01056 0.00221 -0.00860 AFIX 43 H72 2 0.668020 -0.193090 0.516493 11.00000 -1.20000 AFIX 0 C83 1 0.682671 -0.050904 0.352005 11.00000 0.07219 0.06110 = 0.06378 -0.00316 0.00232 -0.00102 AFIX 43 H83 2 0.647512 -0.070054 0.350409 11.00000 -1.20000 AFIX 0 C113 1 1.068360 -0.175523 0.699099 11.00000 0.07657 0.06396 = 0.10424 0.00369 -0.00084 0.00506 C81 1 0.689656 0.264049 0.573259 11.00000 0.07180 0.05056 = 0.07739 0.00165 0.00630 0.00306 AFIX 43 H81 2 0.727215 0.264267 0.572942 11.00000 -1.20000 AFIX 0 C6 1 0.705903 0.262193 0.450700 11.00000 0.06877 0.04849 = 0.07135 0.00699 0.01016 0.00413 C98 1 0.839934 0.213136 0.635586 11.00000 0.06504 0.04925 = 0.08653 -0.01184 0.00000 -0.00644 AFIX 43 H98 2 0.803323 0.201282 0.622219 11.00000 -1.20000 AFIX 0 C84 1 0.706863 -0.053995 0.311758 11.00000 0.07545 0.06139 = 0.06253 -0.00243 -0.00003 -0.00025 AFIX 43 H84 2 0.687738 -0.075066 0.282271 11.00000 -1.20000 AFIX 0 C118 1 0.960768 -0.021018 0.880696 11.00000 0.07721 0.06991 = 0.06985 -0.00065 0.00034 0.00369 AFIX 43 H118 2 0.926817 -0.043258 0.880071 11.00000 -1.20000 AFIX 0 C115 1 1.061802 0.046184 0.884627 11.00000 0.07706 0.07183 = 0.07106 -0.00308 0.00032 0.00418 AFIX 43 H115 2 1.095679 0.069053 0.886093 11.00000 -1.20000 AFIX 0 C4 1 0.666683 0.207428 0.440792 11.00000 0.07050 0.04898 = 0.07268 0.00708 0.00960 0.00309 AFIX 43 H4 2 0.676855 0.159455 0.449015 11.00000 -1.20000 AFIX 0 C95 1 0.957576 0.286941 0.530823 11.00000 0.06801 0.05854 = 0.07348 0.00472 0.00876 -0.00709 AFIX 43 H95 2 0.971402 0.311954 0.560380 11.00000 -1.20000 AFIX 0 C70 1 0.800563 -0.215603 0.547959 11.00000 0.05424 0.04684 = 0.07634 -0.01119 0.00177 -0.00665 C124 1 0.819558 -0.198245 0.772992 11.00000 0.06291 0.06169 = 0.07638 0.01004 0.00630 -0.00390 AFIX 43 H124 2 0.821431 -0.169450 0.801362 11.00000 -1.20000 AFIX 0 C48 1 0.423547 0.169747 0.347389 11.00000 0.07986 0.05361 = 0.07751 0.00743 0.00688 -0.00075 AFIX 43 H48 2 0.443168 0.126155 0.351362 11.00000 -1.20000 AFIX 0 C3 1 0.613614 0.223055 0.419229 11.00000 0.07095 0.04883 = 0.07199 0.00911 0.00904 0.00150 AFIX 43 H3B 2 0.587263 0.186151 0.414688 11.00000 -1.20000 AFIX 0 C100 1 0.908413 0.306995 0.662051 11.00000 0.06632 0.05084 = 0.08731 -0.01238 0.00085 -0.00723 AFIX 43 H100 2 0.918001 0.356008 0.665755 11.00000 -1.20000 AFIX 0 C61 1 0.703252 0.202550 0.215684 11.00000 0.06292 0.05185 = 0.06185 -0.00676 0.00806 0.01357 AFIX 43 H61 2 0.713757 0.183045 0.187543 11.00000 -1.20000 AFIX 0 C92 1 0.915820 0.212885 0.443660 11.00000 0.06952 0.05929 = 0.07351 0.00334 0.01021 -0.00577 AFIX 43 H92 2 0.901998 0.188961 0.413660 11.00000 -1.20000 AFIX 0 C126 1 0.790453 -0.306127 0.729698 11.00000 0.06512 0.06307 = 0.08153 0.01184 0.00357 -0.00785 AFIX 43 H126 2 0.772821 -0.351108 0.728142 11.00000 -1.20000 AFIX 0 C127 1 0.812174 -0.284266 0.689337 11.00000 0.06492 0.06240 = 0.07901 0.01015 0.00330 -0.00651 AFIX 43 H127 2 0.809676 -0.313772 0.661227 11.00000 -1.20000 AFIX 0 C69 1 0.844162 -0.264061 0.552291 11.00000 0.05611 0.04757 = 0.07759 -0.01256 0.00144 -0.00587 AFIX 43 H69 2 0.837499 -0.312933 0.544174 11.00000 -1.20000 AFIX 0 C71 1 0.744460 -0.232783 0.531295 11.00000 0.05493 0.04619 = 0.07644 -0.01144 0.00295 -0.00805 AFIX 43 H71 2 0.734309 -0.280601 0.522544 11.00000 -1.20000 AFIX 0 C7 1 0.760598 0.255050 0.475080 11.00000 0.06825 0.05055 = 0.07239 0.00693 0.01057 0.00417 AFIX 43 H7 2 0.773115 0.209026 0.486404 11.00000 -1.20000 AFIX 0 C128 1 0.837891 -0.216741 0.692084 11.00000 0.06147 0.05863 = 0.07639 0.00683 0.00357 -0.00551 AFIX 43 H128 2 0.852298 -0.200407 0.665082 11.00000 -1.20000 AFIX 0 C103 1 1.004691 0.267648 0.695130 11.00000 0.06439 0.05089 = 0.08683 -0.01046 0.00265 -0.00920 AFIX 43 H103 2 1.016873 0.315369 0.701354 11.00000 -1.20000 AFIX 0 C112 1 1.036429 -0.237430 0.692369 11.00000 0.07737 0.06573 = 0.10529 0.00400 -0.00117 0.00466 AFIX 43 H112 2 0.998475 -0.233141 0.680876 11.00000 -1.20000 AFIX 0 C63 1 0.702114 0.195460 0.301339 11.00000 0.06368 0.05087 = 0.06056 -0.00383 0.00759 0.01370 AFIX 43 H63 2 0.711330 0.171168 0.331835 11.00000 -1.20000 AFIX 0 C104 1 1.040375 0.212677 0.705367 11.00000 0.06347 0.05246 = 0.08695 -0.01070 0.00328 -0.00967 AFIX 43 H104 2 1.077211 0.222711 0.719144 11.00000 -1.20000 AFIX 0 C68 1 0.897172 -0.239806 0.568577 11.00000 0.05671 0.05074 = 0.07910 -0.01251 0.00139 -0.00378 AFIX 43 H68 2 0.926031 -0.273030 0.571093 11.00000 -1.20000 AFIX 0 C125 1 0.793456 -0.266781 0.769889 11.00000 0.06446 0.06528 = 0.08041 0.01345 0.00552 -0.00643 AFIX 43 H125 2 0.778462 -0.283827 0.796370 11.00000 -1.20000 AFIX 0 C94 1 0.967553 0.310813 0.486735 11.00000 0.07030 0.06113 = 0.07684 0.00482 0.00981 -0.00876 AFIX 43 H94 2 0.988026 0.353258 0.486272 11.00000 -1.20000 AFIX 0 C47 1 0.369307 0.171258 0.351228 11.00000 0.08118 0.05527 = 0.07904 0.00810 0.00678 -0.00332 AFIX 43 H47 2 0.352872 0.128995 0.360135 11.00000 -1.20000 AFIX 0 C8 1 0.796081 0.310043 0.483181 11.00000 0.06785 0.05328 = 0.07428 0.00718 0.00926 0.00280 AFIX 43 H8A 2 0.831976 0.302833 0.500961 11.00000 -1.20000 AFIX 0 C46 1 0.339006 0.233128 0.342311 11.00000 0.07847 0.05612 = 0.07797 0.00782 0.00787 -0.00235 AFIX 43 H46 2 0.301673 0.232644 0.343538 11.00000 -1.20000 AFIX 0 C77 1 0.604587 0.201826 0.566747 11.00000 0.07311 0.05311 = 0.08157 -0.00029 0.00391 0.00289 AFIX 43 H77 2 0.583945 0.159164 0.560937 11.00000 -1.20000 AFIX 0 C80 1 0.663631 0.327909 0.579680 11.00000 0.07503 0.05256 = 0.08194 -0.00084 0.00478 0.00148 AFIX 43 H80 2 0.683561 0.371259 0.583528 11.00000 -1.20000 AFIX 0 C111 1 1.059069 -0.305133 0.702148 11.00000 0.07942 0.06637 = 0.10652 0.00339 -0.00121 0.00437 AFIX 43 H111 2 1.036330 -0.346003 0.697598 11.00000 -1.20000 AFIX 0 C93 1 0.949182 0.275860 0.443958 11.00000 0.07085 0.06166 = 0.07537 0.00533 0.01216 -0.00755 AFIX 43 H93 2 0.958127 0.292556 0.414390 11.00000 -1.20000 AFIX 0 C117 1 0.995210 -0.003191 0.925704 11.00000 0.08099 0.07280 = 0.07078 -0.00161 0.00014 0.00458 AFIX 43 H117 2 0.984156 -0.014224 0.955485 11.00000 -1.20000 AFIX 0 C99 1 0.854850 0.286736 0.643976 11.00000 0.06566 0.05055 = 0.08492 -0.01062 0.00092 -0.00362 AFIX 43 H99 2 0.827656 0.322451 0.637072 11.00000 -1.20000 AFIX 0 C79 1 0.608866 0.328688 0.580497 11.00000 0.07627 0.05343 = 0.08399 -0.00169 0.00343 0.00444 AFIX 43 H79 2 0.591624 0.372493 0.585126 11.00000 -1.20000 AFIX 0 C133 1 0.768500 0.420949 0.333567 11.00000 0.06898 0.06421 = 0.07731 -0.00376 0.01694 0.00927 AFIX 23 H13I 2 0.782299 0.386728 0.360306 11.00000 -1.20000 H13J 2 0.758093 0.394193 0.302389 11.00000 -1.20000 AFIX 0 C108 1 1.125335 -0.184838 0.712235 11.00000 0.07801 0.06609 = 0.10730 0.00345 -0.00233 0.00452 AFIX 43 H108 2 1.148809 -0.144877 0.713972 11.00000 -1.20000 AFIX 0 C16 1 0.807110 0.815807 0.407129 11.00000 0.07184 0.06540 = 0.11023 0.01280 -0.00120 -0.00592 AFIX 43 H16 2 0.784551 0.856849 0.402536 11.00000 -1.20000 AFIX 0 C131 1 1.012329 0.063850 0.570409 11.00000 0.06763 0.06628 = 0.09114 -0.00187 0.01288 -0.00786 AFIX 23 H13A 2 0.999940 0.087373 0.538224 11.00000 -1.20000 H13B 2 1.031039 0.100046 0.593774 11.00000 -1.20000 AFIX 0 C78 1 0.578688 0.264984 0.574509 11.00000 0.07348 0.05556 = 0.08339 -0.00128 0.00471 0.00319 AFIX 43 H78 2 0.541358 0.265154 0.575749 11.00000 -1.20000 AFIX 0 C110 1 1.113642 -0.313324 0.718214 11.00000 0.08231 0.06726 = 0.10887 0.00526 -0.00242 0.00629 AFIX 43 H110 2 1.128567 -0.359389 0.726208 11.00000 -1.20000 AFIX 0 C132 1 1.048951 0.007863 0.565584 11.00000 0.10123 0.10894 = 0.13341 -0.01903 0.01951 0.02476 AFIX 137 H13C 2 1.066498 0.018233 0.538012 11.00000 -1.50000 H13D 2 1.029099 -0.037312 0.559557 11.00000 -1.50000 H13E 2 1.076502 0.004073 0.595856 11.00000 -1.50000 AFIX 0 C134 1 0.808657 0.473546 0.329955 11.00000 0.11595 0.11444 = 0.10926 -0.02115 0.03541 -0.02212 AFIX 137 H13K 2 0.821751 0.466304 0.299485 11.00000 -1.50000 H13L 2 0.838956 0.469037 0.358052 11.00000 -1.50000 H13M 2 0.792764 0.521316 0.329854 11.00000 -1.50000 AFIX 0 C109 1 1.146799 -0.254251 0.722712 11.00000 0.07942 0.06868 = 0.10908 0.00333 -0.00230 0.00524 AFIX 43 H109 2 1.184780 -0.260197 0.733038 11.00000 -1.20000 AFIX 0 C15 1 0.862460 0.821373 0.406412 11.00000 0.07425 0.06892 = 0.11351 0.01458 -0.00105 -0.00767 AFIX 43 H15 2 0.876744 0.865419 0.397871 11.00000 -1.20000 AFIX 0 C14 1 0.896699 0.762357 0.418218 11.00000 0.07190 0.06850 = 0.11168 0.01274 -0.00090 -0.00673 AFIX 43 H14 2 0.934359 0.767197 0.419177 11.00000 -1.20000 AFIX 0 C13 1 0.875564 0.695888 0.428673 11.00000 0.07037 0.06637 = 0.10911 0.01280 -0.00041 -0.00653 AFIX 43 H13N 2 0.898928 0.656299 0.437878 11.00000 -1.20000 AFIX 0 C130 1 0.716366 -0.008842 0.703195 11.00000 0.12007 0.12709 = 0.13824 -0.01686 0.02464 -0.00682 AFIX 137 H13F 2 0.685289 -0.022637 0.677659 11.00000 -1.50000 H13G 2 0.703621 0.017022 0.729295 11.00000 -1.50000 H13H 2 0.736035 -0.051755 0.716887 11.00000 -1.50000 AFIX 0 C129 1 0.751253 0.035713 0.682602 11.00000 0.09711 0.07341 = 0.08692 -0.00428 0.02251 0.00444 AFIX 23 H12A 2 0.779929 0.055365 0.708927 11.00000 -1.20000 H12B 2 0.730527 0.076124 0.665071 11.00000 -1.20000 AFIX 0 C135 1 0.492338 0.474659 0.431691 11.00000 0.10745 0.09061 = 0.08475 0.00722 0.02531 0.00033 AFIX 23 H13P 2 0.474559 0.509737 0.449864 11.00000 -1.20000 H13Q 2 0.464353 0.445161 0.410577 11.00000 -1.20000 AFIX 0 C136 1 0.529939 0.431889 0.463939 11.00000 0.12133 0.10268 = 0.10890 0.00608 0.01820 0.01805 AFIX 33 H13O 2 0.511022 0.404969 0.485557 11.00000 -1.50000 H13R 2 0.547366 0.398550 0.444840 11.00000 -1.50000 H13S 2 0.557477 0.462520 0.483760 11.00000 -1.50000 AFIX 0 HKLF 4 REM yzf-232-1_a.res in P2(1)/c REM R1 = 0.0733 for 15417 Fo > 4sig(Fo) and 0.1431 for all 28333 data REM 1564 parameters refined using 2706 restraints END WGHT 0.0608 59.6954 REM Highest difference peak 2.228, deepest hole -1.573, 1-sigma level 0.163 Q1 1 0.9380 0.0790 0.6610 11.00000 0.05 2.23 Q2 1 0.5582 0.5580 0.3228 11.00000 0.05 1.68 Q3 1 0.6982 0.4204 0.4216 11.00000 0.05 1.65 Q4 1 0.4219 0.5021 0.2351 11.00000 0.05 1.53 Q5 1 0.8007 -0.0399 0.5687 11.00000 0.05 1.41 Q6 1 1.0775 0.0393 0.7607 11.00000 0.05 1.35 Q7 1 0.6628 -0.0054 0.4778 11.00000 0.05 1.34 Q8 1 0.8193 0.0027 0.5885 11.00000 0.05 1.31 Q9 1 0.4200 0.4201 0.2356 11.00000 0.05 1.30 Q10 1 1.0736 -0.0435 0.7577 11.00000 0.05 1.18 Q11 1 0.7822 0.0390 0.5175 11.00000 0.05 1.18 Q12 1 0.9563 -0.0386 0.6818 11.00000 0.05 1.14 Q13 1 0.8206 0.5579 0.5042 11.00000 0.05 1.14 Q14 1 0.6632 0.0811 0.4775 11.00000 0.05 1.14 Q15 1 0.4997 0.4606 0.2999 11.00000 0.05 1.10 Q16 1 0.5607 0.4619 0.3545 11.00000 0.05 1.10 Q17 1 0.5410 0.4609 0.2784 11.00000 0.05 1.08 Q18 1 0.8192 0.4657 0.5011 11.00000 0.05 1.06 Q19 1 0.7185 0.5142 0.4796 11.00000 0.05 1.04 Q20 1 0.5360 0.4811 0.4446 11.00000 0.05 0.98 Q21 1 0.6805 0.5139 0.3807 11.00000 0.05 0.96 Q22 1 0.9218 -0.0023 0.6168 11.00000 0.05 0.95 Q23 1 0.7795 -0.0002 0.5426 11.00000 0.05 0.89 Q24 1 0.8194 0.0390 0.6214 11.00000 0.05 0.88 Q25 1 0.6412 0.5457 0.3770 11.00000 0.05 0.87 Q26 1 0.7006 0.5093 0.4614 11.00000 0.05 0.86 Q27 1 0.5360 0.5045 0.2991 11.00000 0.05 0.84 Q28 1 0.7409 0.5066 0.4387 11.00000 0.05 0.83 Q29 1 0.9589 -0.0005 0.7206 11.00000 0.05 0.82 Q30 1 0.5998 0.4607 0.3377 11.00000 0.05 0.82 ; _shelx_res_checksum 99724 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 Dy1 Dy 0.68982(2) 0.51186(2) 0.41723(2) 0.03888(12) Uani 1 1 d D . Dy2 Dy 0.55646(2) 0.46195(2) 0.32502(2) 0.03764(12) Uani 1 1 d D . Dy3 Dy 0.80140(2) 0.03651(2) 0.57040(2) 0.04284(13) Uani 1 1 d D . Dy4 Dy 0.93692(2) -0.00007(2) 0.66411(2) 0.04698(14) Uani 1 1 d D . O7 O 0.6284(2) 0.5482(3) 0.3425(2) 0.0401(14) Uani 1 1 d . . O2 O 0.6226(2) 0.4197(3) 0.3953(2) 0.0400(14) Uani 1 1 d . . O12 O 0.8752(2) -0.0466(3) 0.5925(2) 0.0468(16) Uani 1 1 d . . O5 O 0.7012(3) 0.5050(3) 0.5030(2) 0.0520(17) Uani 1 1 d . . O10 O 0.6194(2) 0.3907(3) 0.2933(2) 0.0456(15) Uani 1 1 d . . O4 O 0.6254(2) 0.5892(3) 0.4436(2) 0.0438(15) Uani 1 1 d . . O13 O 0.7766(3) -0.0079(4) 0.6471(2) 0.0573(17) Uani 1 1 d D U H13 H 0.792(3) -0.045(3) 0.6634(15) 0.086 Uiso 1 1 d D U O6 O 0.5011(3) 0.3628(3) 0.3252(3) 0.0530(17) Uani 1 1 d . . O11 O 0.7438(3) 0.1341(3) 0.5681(3) 0.0548(18) Uani 1 1 d . . O9 O 0.5366(3) 0.4703(4) 0.2399(2) 0.0563(18) Uani 1 1 d . . O17 O 0.8669(2) 0.0876(3) 0.6385(2) 0.0491(16) Uani 1 1 d . . O19 O 0.8726(2) -0.0719(3) 0.6951(3) 0.0534(17) Uani 1 1 d . . O8 O 0.5310(3) 0.5134(4) 0.4002(3) 0.0625(18) Uani 1 1 d D U H8 H 0.548(3) 0.549(3) 0.417(2) 0.094 Uiso 1 1 d D U O1 O 0.7405(3) 0.6150(3) 0.4209(3) 0.0606(19) Uani 1 1 d . . O16 O 0.9888(3) -0.1022(3) 0.6750(3) 0.063(2) Uani 1 1 d . . O20 O 0.9526(3) 0.0147(3) 0.7502(3) 0.0569(18) Uani 1 1 d . . O14 O 0.8640(3) 0.1019(3) 0.5338(2) 0.0539(17) Uani 1 1 d . . N8 N 0.6989(3) 0.0137(4) 0.5499(3) 0.0454(19) Uani 1 1 d . . N4 N 0.5243(3) 0.5881(4) 0.3057(3) 0.0423(18) Uani 1 1 d . . O18 O 0.9666(3) 0.0364(4) 0.5877(3) 0.075(2) Uani 1 1 d D U H18 H 0.942(2) 0.024(6) 0.5626(5) 0.113 Uiso 1 1 d D U N7 N 0.7728(3) -0.0900(4) 0.5559(3) 0.0465(19) Uani 1 1 d . . O15 O 0.7780(3) 0.0223(4) 0.4844(3) 0.063(2) Uani 1 1 d . . N5 N 0.4539(3) 0.4817(4) 0.3029(3) 0.0413(18) Uani 1 1 d . . N10 N 0.9708(3) 0.1246(4) 0.6782(3) 0.053(2) Uani 1 1 d . . O3 O 0.7213(3) 0.4615(5) 0.3443(3) 0.073(2) Uani 1 1 d D U H3 H 0.703(3) 0.480(5) 0.3168(6) 0.110 Uiso 1 1 d D U N6 N 0.4176(3) 0.4236(4) 0.3059(3) 0.050(2) Uani 1 1 d . . N9 N 0.6621(3) 0.0701(4) 0.5501(3) 0.0479(19) Uani 1 1 d . . N3 N 0.8257(3) 0.5628(4) 0.4519(3) 0.059(2) Uani 1 1 d . . C34 C 0.6196(4) 0.6175(5) 0.3259(4) 0.0539(13) Uani 1 1 d . U C33 C 0.5639(4) 0.6389(5) 0.3078(4) 0.0536(12) Uani 1 1 d . U N11 N 1.0394(3) 0.0153(4) 0.6937(3) 0.055(2) Uani 1 1 d . . N1 N 0.7260(3) 0.3898(4) 0.4427(3) 0.0451(19) Uani 1 1 d . . N2 N 0.7922(3) 0.5021(4) 0.4501(3) 0.050(2) Uani 1 1 d . . C66 C 0.8670(4) -0.1171(5) 0.5787(4) 0.0592(13) Uani 1 1 d . U C75 C 0.6907(5) 0.1302(6) 0.5609(4) 0.0670(13) Uani 1 1 d . U C58 C 0.6217(4) 0.3618(5) 0.2512(4) 0.0514(12) Uani 1 1 d . U C55 C 0.5237(4) 0.4727(5) 0.1525(4) 0.0486(12) Uani 1 1 d . U C101 C 0.9340(4) 0.1792(6) 0.6658(4) 0.0663(12) Uani 1 1 d . U C38 C 0.5498(4) 0.7117(5) 0.2924(4) 0.0549(13) Uani 1 1 d . U C59 C 0.6572(4) 0.2954(5) 0.2531(4) 0.0536(13) Uani 1 1 d . U C87 C 0.7632(5) 0.0119(6) 0.3984(4) 0.0633(13) Uani 1 1 d . U C44 C 0.4192(5) 0.2976(6) 0.3291(4) 0.0679(15) Uani 1 1 d . U C26 C 0.6255(4) 0.6244(5) 0.4834(4) 0.0507(12) Uani 1 1 d . U C56 C 0.5523(4) 0.4430(5) 0.2029(4) 0.0482(12) Uani 1 1 d . U C23 C 0.7203(4) 0.5233(5) 0.5892(4) 0.0522(13) Uani 1 1 d . U C24 C 0.6910(4) 0.5423(5) 0.5379(4) 0.0519(12) Uani 1 1 d . U C27 C 0.5945(4) 0.6943(5) 0.4788(4) 0.0526(13) Uani 1 1 d . U C49 C 0.4489(5) 0.2335(6) 0.3376(4) 0.0692(15) Uani 1 1 d . U H49 H 0.4863 0.2334 0.3366 0.083 Uiso 1 1 calc R U C90 C 0.8667(4) 0.1251(6) 0.4894(4) 0.0629(12) Uani 1 1 d . U C74 C 0.6801(4) -0.0502(5) 0.5380(4) 0.0592(14) Uani 1 1 d . U H74 H 0.6424 -0.0585 0.5278 0.071 Uiso 1 1 calc R U C35 C 0.6596(4) 0.6680(5) 0.3244(4) 0.0564(14) Uani 1 1 d . U H35 H 0.6966 0.6547 0.3333 0.068 Uiso 1 1 calc R U C43 C 0.4486(5) 0.3653(6) 0.3192(4) 0.0682(14) Uani 1 1 d . U C37 C 0.5927(4) 0.7620(5) 0.2947(4) 0.0564(13) Uani 1 1 d . U H37 H 0.5849 0.8104 0.2859 0.068 Uiso 1 1 calc R U C25 C 0.6546(4) 0.6027(5) 0.5304(4) 0.0504(12) Uani 1 1 d . U H25 H 0.6498 0.6293 0.5583 0.060 Uiso 1 1 calc R U C54 C 0.5501(4) 0.4781(5) 0.1119(4) 0.0489(12) Uani 1 1 d . U H54 H 0.5856 0.4598 0.1138 0.059 Uiso 1 1 calc R U C57 C 0.5911(4) 0.3871(5) 0.2060(4) 0.0508(11) Uani 1 1 d . U H57 H 0.5967 0.3658 0.1765 0.061 Uiso 1 1 calc R U C1 C 0.6344(5) 0.3505(5) 0.4103(4) 0.0624(12) Uani 1 1 d . U C73 C 0.7199(4) -0.1097(5) 0.5410(4) 0.0573(14) Uani 1 1 d . U C22 C 0.6953(4) 0.5262(5) 0.6298(4) 0.0546(13) Uani 1 1 d . U H22 H 0.6591 0.5426 0.6261 0.066 Uiso 1 1 calc R U C53 C 0.5223(4) 0.5112(5) 0.0693(4) 0.0513(13) Uani 1 1 d . U H53 H 0.5399 0.5158 0.0424 0.062 Uiso 1 1 calc R U N12 N 1.0733(4) -0.0457(5) 0.7024(4) 0.069(3) Uani 1 1 d . . C11 C 0.7938(5) 0.6183(6) 0.4339(5) 0.0776(16) Uani 1 1 d . U C50 C 0.4702(4) 0.5010(5) 0.1482(4) 0.0514(12) Uani 1 1 d . U H50 H 0.4523 0.4991 0.1750 0.062 Uiso 1 1 calc R U C97 C 0.8779(4) 0.1592(6) 0.6466(4) 0.0659(13) Uani 1 1 d . U C122 C 0.8745(4) -0.1044(6) 0.7356(4) 0.0644(14) Uani 1 1 d . U C52 C 0.4712(4) 0.5372(5) 0.0645(4) 0.0523(14) Uani 1 1 d . U H52 H 0.4538 0.5591 0.0347 0.063 Uiso 1 1 calc R U C36 C 0.6454(4) 0.7399(5) 0.3095(4) 0.0576(14) Uani 1 1 d . U H36 H 0.6736 0.7737 0.3100 0.069 Uiso 1 1 calc R U C88 C 0.7937(5) 0.0450(6) 0.4461(4) 0.0623(12) Uani 1 1 d . U C32 C 0.5890(4) 0.7336(5) 0.4353(4) 0.0555(13) Uani 1 1 d . U H32 H 0.6018 0.7140 0.4083 0.067 Uiso 1 1 calc R U C41 C 0.4715(4) 0.6037(5) 0.2902(4) 0.0553(13) Uani 1 1 d . U C51 C 0.4446(4) 0.5317(5) 0.1033(4) 0.0528(13) Uani 1 1 d . U H51 H 0.4086 0.5489 0.0996 0.063 Uiso 1 1 calc R U C65 C 0.8120(4) -0.1415(5) 0.5605(4) 0.0602(12) Uani 1 1 d . U C96 C 0.9264(4) 0.2246(6) 0.5311(5) 0.0665(11) Uani 1 1 d . U H96 H 0.9203 0.2072 0.5616 0.080 Uiso 1 1 calc R U C91 C 0.9039(4) 0.1871(6) 0.4876(4) 0.0644(11) Uani 1 1 d . U C89 C 0.8343(4) 0.0961(5) 0.4465(4) 0.0631(11) Uani 1 1 d . U H89 H 0.8404 0.1124 0.4158 0.076 Uiso 1 1 calc R U C20 C 0.7771(4) 0.4807(5) 0.6819(4) 0.0577(14) Uani 1 1 d . U H20 H 0.7958 0.4664 0.7136 0.069 Uiso 1 1 calc R U C9 C 0.7784(5) 0.3802(6) 0.4643(4) 0.0635(12) Uani 1 1 d . U C2 C 0.5977(5) 0.2951(5) 0.4035(4) 0.0644(13) Uani 1 1 d . U H2 H 0.5612 0.3043 0.3881 0.077 Uiso 1 1 calc R U C12 C 0.8188(5) 0.6887(6) 0.4253(5) 0.0807(17) Uani 1 1 d . U C21 C 0.7241(4) 0.5046(5) 0.6756(4) 0.0565(13) Uani 1 1 d . U H21 H 0.7070 0.5063 0.7030 0.068 Uiso 1 1 calc R U C40 C 0.4547(4) 0.6740(5) 0.2735(4) 0.0582(14) Uani 1 1 d . U H40 H 0.4175 0.6846 0.2619 0.070 Uiso 1 1 calc R U C120 C 0.9436(5) -0.0230(6) 0.7869(5) 0.0689(14) Uani 1 1 d . U C119 C 0.9779(5) -0.0050(6) 0.8365(5) 0.0712(15) Uani 1 1 d . U C121 C 0.9065(4) -0.0823(6) 0.7811(4) 0.0660(13) Uani 1 1 d . U H121 H 0.9033 -0.1083 0.8097 0.079 Uiso 1 1 calc R U C123 C 0.8425(4) -0.1738(6) 0.7336(5) 0.0661(14) Uani 1 1 d . U C102 C 0.9479(4) 0.2536(6) 0.6747(4) 0.0679(13) Uani 1 1 d . U C42 C 0.4331(4) 0.5438(5) 0.2901(4) 0.0585(14) Uani 1 1 d . U H42 H 0.3950 0.5506 0.2811 0.070 Uiso 1 1 calc R U C5 C 0.6903(4) 0.3349(6) 0.4345(4) 0.0615(11) Uani 1 1 d . U C39 C 0.4941(4) 0.7267(5) 0.2746(4) 0.0574(13) Uani 1 1 d . U H39 H 0.4835 0.7733 0.2632 0.069 Uiso 1 1 calc R U C67 C 0.9096(4) -0.1671(5) 0.5816(4) 0.0618(15) Uani 1 1 d . U H67 H 0.9462 -0.1524 0.5921 0.074 Uiso 1 1 calc R U C10 C 0.8128(5) 0.4428(6) 0.4686(4) 0.0663(13) Uani 1 1 d . U H10 H 0.8497 0.4402 0.4847 0.080 Uiso 1 1 calc R U C82 C 0.7114(5) -0.0184(6) 0.3960(4) 0.0656(14) Uani 1 1 d . U H82 H 0.6955 -0.0171 0.4242 0.079 Uiso 1 1 calc R U C18 C 0.7747(4) 0.4985(5) 0.5958(4) 0.0550(13) Uani 1 1 d . U H18A H 0.7917 0.4961 0.5684 0.066 Uiso 1 1 calc R U C76 C 0.6608(5) 0.1990(6) 0.5672(4) 0.0670(13) Uani 1 1 d . U C19 C 0.8034(4) 0.4776(5) 0.6422(4) 0.0578(13) Uani 1 1 d . U H19 H 0.8398 0.4617 0.6465 0.069 Uiso 1 1 calc R U C30 C 0.5454(4) 0.8308(5) 0.4695(4) 0.0581(14) Uani 1 1 d . U H30 H 0.5293 0.8769 0.4664 0.070 Uiso 1 1 calc R U C86 C 0.7869(5) 0.0068(6) 0.3556(4) 0.0649(14) Uani 1 1 d . U H86 H 0.8217 0.0262 0.3560 0.078 Uiso 1 1 calc R U C106 C 1.0606(5) 0.0782(6) 0.7052(4) 0.0702(14) Uani 1 1 d . U H106 H 1.0980 0.0838 0.7189 0.084 Uiso 1 1 calc R U C60 C 0.6734(4) 0.2671(5) 0.2118(4) 0.0568(13) Uani 1 1 d . U H60 H 0.6644 0.2912 0.1812 0.068 Uiso 1 1 calc R U C105 C 1.0239(5) 0.1402(6) 0.6959(5) 0.0676(13) Uani 1 1 d . U C28 C 0.5735(4) 0.7255(5) 0.5171(4) 0.0550(13) Uani 1 1 d . U H28 H 0.5759 0.7000 0.5469 0.066 Uiso 1 1 calc R U C64 C 0.6731(4) 0.2597(5) 0.2975(4) 0.0588(11) Uani 1 1 d . U H64 H 0.6641 0.2796 0.3262 0.071 Uiso 1 1 calc R U C31 C 0.5648(4) 0.8022(5) 0.4309(4) 0.0583(14) Uani 1 1 d . U H31 H 0.5619 0.8284 0.4013 0.070 Uiso 1 1 calc R U C114 C 1.0283(5) 0.0283(6) 0.8394(5) 0.0732(15) Uani 1 1 d . U H114 H 1.0402 0.0390 0.8100 0.088 Uiso 1 1 calc R U C107 C 1.0412(5) -0.1035(7) 0.6906(5) 0.0815(17) Uani 1 1 d . U C85 C 0.7580(5) -0.0273(6) 0.3134(4) 0.0668(14) Uani 1 1 d . U H85 H 0.7740 -0.0319 0.2854 0.080 Uiso 1 1 calc R U C116 C 1.0433(5) 0.0290(6) 0.9275(5) 0.0772(16) Uani 1 1 d . U H116 H 1.0652 0.0404 0.9585 0.093 Uiso 1 1 calc R U C45 C 0.3637(5) 0.2968(6) 0.3314(4) 0.0700(15) Uani 1 1 d . U H45 H 0.3430 0.3394 0.3256 0.084 Uiso 1 1 calc R U C62 C 0.7170(4) 0.1681(6) 0.2600(4) 0.0605(14) Uani 1 1 d . U H62 H 0.7371 0.1249 0.2623 0.073 Uiso 1 1 calc R U C17 C 0.7859(5) 0.7491(6) 0.4147(5) 0.0826(17) Uani 1 1 d . U H17 H 0.7480 0.7444 0.4126 0.099 Uiso 1 1 calc R U C29 C 0.5490(4) 0.7936(5) 0.5122(4) 0.0570(14) Uani 1 1 d . U H29 H 0.5351 0.8134 0.5385 0.068 Uiso 1 1 calc R U C72 C 0.7050(4) -0.1810(5) 0.5278(4) 0.0610(14) Uani 1 1 d . U H72 H 0.6680 -0.1931 0.5165 0.073 Uiso 1 1 calc R U C83 C 0.6827(5) -0.0509(6) 0.3520(4) 0.0673(14) Uani 1 1 d . U H83 H 0.6475 -0.0701 0.3504 0.081 Uiso 1 1 calc R U C113 C 1.0684(5) -0.1755(7) 0.6991(5) 0.0843(18) Uani 1 1 d . U C81 C 0.6897(5) 0.2640(5) 0.5733(4) 0.0678(12) Uani 1 1 d . U H81 H 0.7272 0.2643 0.5729 0.081 Uiso 1 1 calc R U C6 C 0.7059(5) 0.2622(6) 0.4507(4) 0.0634(11) Uani 1 1 d . U C98 C 0.8399(5) 0.2131(5) 0.6356(4) 0.0691(15) Uani 1 1 d . U H98 H 0.8033 0.2013 0.6222 0.083 Uiso 1 1 calc R U C84 C 0.7069(5) -0.0540(6) 0.3118(4) 0.0684(15) Uani 1 1 d . U H84 H 0.6877 -0.0751 0.2823 0.082 Uiso 1 1 calc R U C118 C 0.9608(5) -0.0210(6) 0.8807(5) 0.0744(15) Uani 1 1 d . U H118 H 0.9268 -0.0433 0.8801 0.089 Uiso 1 1 calc R U C115 C 1.0618(5) 0.0462(6) 0.8846(5) 0.0754(16) Uani 1 1 d . U H115 H 1.0957 0.0691 0.8861 0.090 Uiso 1 1 calc R U C4 C 0.6667(4) 0.2074(6) 0.4408(4) 0.0647(11) Uani 1 1 d . U H4 H 0.6769 0.1595 0.4490 0.078 Uiso 1 1 calc R U C95 C 0.9576(4) 0.2869(6) 0.5308(5) 0.0675(14) Uani 1 1 d . U H95 H 0.9714 0.3120 0.5604 0.081 Uiso 1 1 calc R U C70 C 0.8006(4) -0.2156(5) 0.5480(4) 0.0608(13) Uani 1 1 d . U C124 C 0.8196(4) -0.1982(6) 0.7730(5) 0.0681(14) Uani 1 1 d . U H124 H 0.8214 -0.1694 0.8014 0.082 Uiso 1 1 calc R U C48 C 0.4235(5) 0.1697(6) 0.3474(4) 0.0716(15) Uani 1 1 d . U H48 H 0.4432 0.1262 0.3514 0.086 Uiso 1 1 calc R U C3 C 0.6136(5) 0.2231(6) 0.4192(4) 0.0647(13) Uani 1 1 d . U H3B H 0.5873 0.1862 0.4147 0.078 Uiso 1 1 calc R U C100 C 0.9084(4) 0.3070(6) 0.6621(4) 0.0702(14) Uani 1 1 d . U H100 H 0.9180 0.3560 0.6658 0.084 Uiso 1 1 calc R U C61 C 0.7033(4) 0.2026(5) 0.2157(4) 0.0595(14) Uani 1 1 d . U H61 H 0.7138 0.1830 0.1875 0.071 Uiso 1 1 calc R U C92 C 0.9158(4) 0.2129(6) 0.4437(4) 0.0680(12) Uani 1 1 d . U H92 H 0.9020 0.1890 0.4137 0.082 Uiso 1 1 calc R U C126 C 0.7905(5) -0.3061(6) 0.7297(5) 0.0715(16) Uani 1 1 d . U H126 H 0.7728 -0.3511 0.7281 0.086 Uiso 1 1 calc R U C127 C 0.8122(4) -0.2843(6) 0.6893(5) 0.0704(15) Uani 1 1 d . U H127 H 0.8097 -0.3138 0.6612 0.084 Uiso 1 1 calc R U C69 C 0.8442(4) -0.2641(5) 0.5523(4) 0.0621(13) Uani 1 1 d . U H69 H 0.8375 -0.3129 0.5442 0.075 Uiso 1 1 calc R U C71 C 0.7445(4) -0.2328(5) 0.5313(4) 0.0607(13) Uani 1 1 d . U H71 H 0.7343 -0.2806 0.5225 0.073 Uiso 1 1 calc R U C7 C 0.7606(4) 0.2550(6) 0.4751(4) 0.0643(10) Uani 1 1 d . U H7 H 0.7731 0.2090 0.4864 0.077 Uiso 1 1 calc R U C128 C 0.8379(4) -0.2167(6) 0.6921(4) 0.0670(12) Uani 1 1 d . U H128 H 0.8523 -0.2004 0.6651 0.080 Uiso 1 1 calc R U C103 C 1.0047(4) 0.2676(6) 0.6951(4) 0.0692(13) Uani 1 1 d . U H103 H 1.0169 0.3154 0.7014 0.083 Uiso 1 1 calc R U C112 C 1.0364(5) -0.2374(6) 0.6924(5) 0.0856(18) Uani 1 1 d . U H112 H 0.9985 -0.2331 0.6809 0.103 Uiso 1 1 calc R U C63 C 0.7021(4) 0.1955(5) 0.3013(4) 0.0591(14) Uani 1 1 d . U H63 H 0.7113 0.1712 0.3318 0.071 Uiso 1 1 calc R U C104 C 1.0404(5) 0.2127(6) 0.7054(4) 0.0693(14) Uani 1 1 d . U H104 H 1.0772 0.2227 0.7191 0.083 Uiso 1 1 calc R U C68 C 0.8972(4) -0.2398(5) 0.5686(4) 0.0639(14) Uani 1 1 d . U H68 H 0.9260 -0.2730 0.5711 0.077 Uiso 1 1 calc R U C125 C 0.7935(4) -0.2668(6) 0.7699(5) 0.0713(15) Uani 1 1 d . U H125 H 0.7785 -0.2838 0.7964 0.086 Uiso 1 1 calc R U C94 C 0.9676(5) 0.3108(6) 0.4867(4) 0.0701(15) Uani 1 1 d . U H94 H 0.9880 0.3533 0.4863 0.084 Uiso 1 1 calc R U C47 C 0.3693(5) 0.1713(6) 0.3512(4) 0.0732(16) Uani 1 1 d . U H47 H 0.3529 0.1290 0.3601 0.088 Uiso 1 1 calc R U C8 C 0.7961(5) 0.3100(5) 0.4832(4) 0.0659(11) Uani 1 1 d . U H8A H 0.8320 0.3028 0.5010 0.079 Uiso 1 1 calc R U C46 C 0.3390(5) 0.2331(6) 0.3423(4) 0.0720(15) Uani 1 1 d . U H46 H 0.3017 0.2326 0.3435 0.086 Uiso 1 1 calc R U C77 C 0.6046(5) 0.2018(6) 0.5667(4) 0.0709(14) Uani 1 1 d . U H77 H 0.5839 0.1592 0.5609 0.085 Uiso 1 1 calc R U C80 C 0.6636(5) 0.3279(6) 0.5797(4) 0.0714(14) Uani 1 1 d . U H80 H 0.6836 0.3713 0.5835 0.086 Uiso 1 1 calc R U C111 C 1.0591(5) -0.3051(7) 0.7021(5) 0.0869(18) Uani 1 1 d . U H111 H 1.0363 -0.3460 0.6976 0.104 Uiso 1 1 calc R U C93 C 0.9492(4) 0.2759(6) 0.4440(5) 0.0697(14) Uani 1 1 d . U H93 H 0.9581 0.2926 0.4144 0.084 Uiso 1 1 calc R U C117 C 0.9952(5) -0.0032(6) 0.9257(5) 0.0770(16) Uani 1 1 d . U H117 H 0.9842 -0.0142 0.9555 0.092 Uiso 1 1 calc R U C99 C 0.8548(5) 0.2867(6) 0.6440(4) 0.0691(13) Uani 1 1 d . U H99 H 0.8277 0.3225 0.6371 0.083 Uiso 1 1 calc R U C79 C 0.6089(5) 0.3287(6) 0.5805(4) 0.0730(15) Uani 1 1 d . U H79 H 0.5916 0.3725 0.5851 0.088 Uiso 1 1 calc R U C133 C 0.7685(4) 0.4209(6) 0.3336(5) 0.0699(16) Uani 1 1 d D U H13I H 0.7823 0.3867 0.3603 0.084 Uiso 1 1 calc R U H13J H 0.7581 0.3942 0.3024 0.084 Uiso 1 1 calc R U C108 C 1.1253(5) -0.1848(7) 0.7122(5) 0.0868(18) Uani 1 1 d . U H108 H 1.1488 -0.1449 0.7140 0.104 Uiso 1 1 calc R U C16 C 0.8071(5) 0.8158(7) 0.4071(5) 0.0853(17) Uani 1 1 d . U H16 H 0.7846 0.8568 0.4025 0.102 Uiso 1 1 calc R U C131 C 1.0123(4) 0.0639(6) 0.5704(5) 0.0755(16) Uani 1 1 d D U H13A H 0.9999 0.0874 0.5382 0.091 Uiso 1 1 calc R U H13B H 1.0310 0.1000 0.5938 0.091 Uiso 1 1 calc R U C78 C 0.5787(5) 0.2650(6) 0.5745(4) 0.0724(14) Uani 1 1 d . U H78 H 0.5414 0.2652 0.5757 0.087 Uiso 1 1 calc R U C110 C 1.1136(5) -0.3133(7) 0.7182(5) 0.0892(19) Uani 1 1 d . U H110 H 1.1286 -0.3594 0.7262 0.107 Uiso 1 1 calc R U C132 C 1.0490(6) 0.0079(8) 0.5656(6) 0.115(4) Uani 1 1 d . U H13C H 1.0665 0.0182 0.5380 0.173 Uiso 1 1 calc R U H13D H 1.0291 -0.0373 0.5596 0.173 Uiso 1 1 calc R U H13E H 1.0765 0.0041 0.5959 0.173 Uiso 1 1 calc R U C134 C 0.8087(6) 0.4735(8) 0.3300(6) 0.111(4) Uani 1 1 d . U H13K H 0.8218 0.4663 0.2995 0.167 Uiso 1 1 calc R U H13L H 0.8390 0.4690 0.3581 0.167 Uiso 1 1 calc R U H13M H 0.7928 0.5213 0.3299 0.167 Uiso 1 1 calc R U C109 C 1.1468(5) -0.2543(7) 0.7227(5) 0.0887(18) Uani 1 1 d . U H109 H 1.1848 -0.2602 0.7330 0.106 Uiso 1 1 calc R U C15 C 0.8625(5) 0.8214(7) 0.4064(5) 0.0884(18) Uani 1 1 d . U H15 H 0.8767 0.8654 0.3979 0.106 Uiso 1 1 calc R U C14 C 0.8967(5) 0.7624(6) 0.4182(5) 0.0868(17) Uani 1 1 d . U H14 H 0.9344 0.7672 0.4192 0.104 Uiso 1 1 calc R U C13 C 0.8756(5) 0.6959(7) 0.4287(5) 0.0846(17) Uani 1 1 d . U H13N H 0.8989 0.6563 0.4379 0.101 Uiso 1 1 calc R U C130 C 0.7164(7) -0.0088(9) 0.7032(7) 0.129(4) Uani 1 1 d . U H13F H 0.6853 -0.0226 0.6777 0.193 Uiso 1 1 calc R U H13G H 0.7036 0.0170 0.7293 0.193 Uiso 1 1 calc R U H13H H 0.7360 -0.0518 0.7169 0.193 Uiso 1 1 calc R U C129 C 0.7513(6) 0.0357(7) 0.6826(5) 0.085(2) Uani 1 1 d D U H12A H 0.7799 0.0554 0.7089 0.102 Uiso 1 1 calc R U H12B H 0.7305 0.0761 0.6651 0.102 Uiso 1 1 calc R U C135 C 0.4923(6) 0.4747(7) 0.4317(5) 0.093(2) Uani 1 1 d D U H13P H 0.4746 0.5097 0.4499 0.112 Uiso 1 1 calc R U H13Q H 0.4644 0.4452 0.4106 0.112 Uiso 1 1 calc R U C136 C 0.5299(6) 0.4319(8) 0.4639(5) 0.112(3) Uani 1 1 d D U H13O H 0.5110 0.4050 0.4856 0.168 Uiso 1 1 calc R U H13R H 0.5474 0.3986 0.4448 0.168 Uiso 1 1 calc R U H13S H 0.5575 0.4625 0.4838 0.168 Uiso 1 1 calc R 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 Dy1 0.0426(2) 0.0335(2) 0.0380(2) 0.00015(17) 0.00234(18) 0.00852(19) Dy2 0.0419(2) 0.0351(2) 0.0345(2) 0.00075(17) 0.00470(18) 0.00721(18) Dy3 0.0423(2) 0.0416(2) 0.0411(3) -0.00273(18) 0.00003(19) -0.0120(2) Dy4 0.0459(3) 0.0405(2) 0.0487(3) 0.00014(19) -0.0042(2) -0.0129(2) O7 0.043(3) 0.037(3) 0.038(3) 0.001(3) 0.002(3) 0.004(3) O2 0.056(4) 0.033(3) 0.032(3) -0.001(2) 0.010(3) 0.004(3) O12 0.046(4) 0.035(3) 0.055(4) -0.001(3) -0.001(3) -0.007(3) O5 0.071(4) 0.047(4) 0.034(3) 0.002(3) 0.001(3) 0.025(3) O10 0.050(4) 0.048(3) 0.036(3) -0.009(3) 0.004(3) 0.021(3) O4 0.046(3) 0.046(3) 0.039(3) -0.012(3) 0.005(3) 0.014(3) O13 0.060(4) 0.059(4) 0.048(4) 0.009(3) 0.001(3) -0.008(3) O6 0.045(4) 0.036(3) 0.072(5) -0.008(3) 0.001(3) 0.008(3) O11 0.049(4) 0.036(3) 0.070(5) 0.004(3) -0.010(3) -0.009(3) O9 0.066(4) 0.065(4) 0.037(4) 0.001(3) 0.008(3) 0.025(4) O17 0.041(3) 0.036(3) 0.062(4) -0.004(3) -0.008(3) -0.007(3) O19 0.047(4) 0.050(4) 0.060(4) 0.015(3) 0.004(3) -0.010(3) O8 0.057(4) 0.070(5) 0.058(4) -0.021(3) 0.007(3) 0.010(3) O1 0.054(4) 0.045(4) 0.076(5) 0.004(3) -0.004(4) 0.006(3) O16 0.058(4) 0.041(4) 0.083(5) 0.005(3) -0.004(4) -0.012(3) O20 0.069(5) 0.045(4) 0.052(4) -0.005(3) 0.000(4) -0.010(3) O14 0.050(4) 0.058(4) 0.050(4) 0.004(3) 0.003(3) -0.017(3) N8 0.054(5) 0.034(4) 0.044(4) -0.010(3) 0.000(4) -0.013(4) N4 0.038(4) 0.039(4) 0.048(5) 0.001(3) 0.004(3) 0.019(3) O18 0.064(4) 0.085(5) 0.066(5) 0.008(4) -0.012(3) -0.028(4) N7 0.040(4) 0.041(4) 0.054(5) 0.000(4) 0.001(4) -0.016(4) O15 0.056(4) 0.081(5) 0.047(4) -0.005(4) 0.001(3) -0.020(4) N5 0.045(4) 0.030(3) 0.051(5) -0.005(3) 0.016(4) 0.013(3) N10 0.055(5) 0.040(4) 0.055(5) -0.002(4) -0.005(4) -0.019(4) O3 0.075(5) 0.107(6) 0.038(4) 0.005(4) 0.012(4) 0.029(4) N6 0.051(5) 0.040(4) 0.057(5) -0.003(4) 0.006(4) 0.003(4) N9 0.044(4) 0.041(4) 0.057(5) -0.001(4) 0.004(4) 0.003(4) N3 0.044(5) 0.046(5) 0.080(7) 0.005(4) -0.005(4) 0.004(4) C34 0.059(3) 0.039(2) 0.063(3) 0.013(2) 0.011(2) 0.005(2) C33 0.058(2) 0.038(2) 0.065(3) 0.013(2) 0.014(2) 0.005(2) N11 0.050(5) 0.049(5) 0.060(5) -0.003(4) -0.001(4) -0.017(4) N1 0.040(4) 0.038(4) 0.055(5) 0.008(3) 0.002(4) 0.022(3) N2 0.045(4) 0.045(4) 0.060(5) 0.006(4) 0.012(4) 0.006(4) C66 0.053(2) 0.047(2) 0.073(3) -0.009(2) 0.002(2) -0.006(2) C75 0.071(2) 0.051(2) 0.076(2) 0.000(2) 0.007(2) 0.001(2) C58 0.055(2) 0.043(2) 0.055(2) -0.005(2) 0.009(2) 0.009(2) C55 0.056(2) 0.041(2) 0.047(2) -0.003(2) 0.006(2) 0.001(2) C101 0.062(2) 0.049(2) 0.083(2) -0.009(2) 0.002(2) -0.008(2) C38 0.060(3) 0.039(2) 0.066(3) 0.014(2) 0.012(2) 0.006(2) C59 0.058(2) 0.045(2) 0.057(2) -0.006(2) 0.008(2) 0.011(2) C87 0.069(2) 0.056(2) 0.061(2) -0.001(2) 0.004(2) 0.000(2) C44 0.076(3) 0.051(3) 0.073(3) 0.006(3) 0.007(3) 0.000(3) C26 0.054(2) 0.040(2) 0.055(3) -0.004(2) 0.004(2) 0.009(2) C56 0.054(2) 0.041(2) 0.047(2) -0.002(2) 0.007(2) 0.002(2) C23 0.061(2) 0.043(2) 0.050(2) 0.000(2) 0.004(2) 0.007(2) C24 0.059(2) 0.042(2) 0.051(2) 0.000(2) 0.004(2) 0.007(2) C27 0.056(3) 0.040(2) 0.058(3) -0.005(2) 0.002(2) 0.011(2) C49 0.077(3) 0.051(3) 0.075(3) 0.008(3) 0.007(3) 0.000(3) C90 0.065(2) 0.054(2) 0.068(2) 0.003(2) 0.009(2) -0.002(2) C74 0.054(3) 0.047(2) 0.074(3) -0.009(2) 0.005(2) -0.007(2) C35 0.060(3) 0.042(3) 0.066(3) 0.015(2) 0.010(3) 0.004(2) C43 0.077(3) 0.053(2) 0.073(3) 0.007(2) 0.012(3) 0.001(2) C37 0.062(3) 0.040(2) 0.067(3) 0.015(2) 0.011(2) 0.005(2) C25 0.057(2) 0.041(2) 0.051(2) -0.002(2) 0.005(2) 0.010(2) C54 0.057(2) 0.041(2) 0.047(2) -0.002(2) 0.007(2) 0.000(2) C57 0.057(2) 0.044(2) 0.050(2) -0.004(2) 0.008(2) 0.006(2) C1 0.069(2) 0.048(2) 0.069(2) 0.007(2) 0.010(2) 0.005(2) C73 0.052(2) 0.044(2) 0.073(3) -0.010(2) 0.005(2) -0.007(2) C22 0.061(2) 0.046(2) 0.053(2) 0.000(2) 0.004(2) 0.007(2) C53 0.059(3) 0.044(2) 0.049(3) -0.002(2) 0.006(2) -0.001(2) N12 0.054(5) 0.056(5) 0.087(7) -0.001(5) -0.011(5) -0.001(5) C11 0.066(3) 0.060(3) 0.100(3) 0.009(3) 0.001(3) -0.005(3) C50 0.058(2) 0.045(2) 0.050(2) -0.001(2) 0.006(2) 0.002(2) C97 0.062(2) 0.048(2) 0.082(3) -0.010(2) 0.002(2) -0.007(2) C122 0.061(3) 0.058(3) 0.071(3) 0.009(2) 0.005(2) -0.001(2) C52 0.061(3) 0.044(3) 0.049(3) -0.001(2) 0.005(2) 0.001(2) C36 0.062(3) 0.042(2) 0.068(3) 0.015(2) 0.011(2) 0.004(2) C88 0.067(2) 0.055(2) 0.062(2) 0.000(2) 0.006(2) 0.000(2) C32 0.059(3) 0.044(2) 0.059(3) -0.003(2) 0.003(2) 0.011(2) C41 0.058(3) 0.039(2) 0.069(3) 0.012(2) 0.014(2) 0.007(2) C51 0.058(3) 0.046(2) 0.052(3) 0.000(2) 0.003(2) 0.002(2) C65 0.054(2) 0.047(2) 0.075(2) -0.009(2) 0.001(2) -0.007(2) C96 0.066(2) 0.0558(19) 0.075(2) 0.0021(18) 0.0081(19) -0.0051(18) C91 0.066(2) 0.055(2) 0.070(2) 0.0048(19) 0.010(2) -0.0028(19) C89 0.067(2) 0.054(2) 0.066(2) 0.001(2) 0.008(2) -0.001(2) C20 0.065(3) 0.050(3) 0.054(3) 0.002(2) 0.001(3) 0.006(3) C9 0.067(2) 0.050(2) 0.072(2) 0.007(2) 0.012(2) 0.007(2) C2 0.070(2) 0.050(2) 0.071(2) 0.009(2) 0.010(2) 0.004(2) C12 0.067(3) 0.062(3) 0.106(4) 0.013(3) -0.001(3) -0.007(3) C21 0.064(3) 0.049(2) 0.053(3) 0.000(2) 0.004(2) 0.005(2) C40 0.060(3) 0.041(2) 0.072(3) 0.014(2) 0.011(2) 0.008(2) C120 0.071(3) 0.063(3) 0.067(3) 0.000(2) 0.001(3) 0.004(2) C119 0.074(3) 0.066(3) 0.067(3) 0.000(3) 0.001(3) 0.005(3) C121 0.065(2) 0.060(2) 0.069(3) 0.005(2) 0.005(2) 0.002(2) C123 0.061(3) 0.059(3) 0.075(3) 0.012(2) 0.005(2) -0.004(2) C102 0.064(2) 0.049(2) 0.085(3) -0.011(2) 0.002(2) -0.007(2) C42 0.061(3) 0.042(2) 0.073(3) 0.011(2) 0.013(3) 0.008(2) C5 0.066(2) 0.047(2) 0.070(2) 0.0075(19) 0.011(2) 0.005(2) C39 0.061(2) 0.041(2) 0.070(3) 0.014(2) 0.012(2) 0.008(2) C67 0.053(3) 0.049(3) 0.077(3) -0.013(3) 0.001(3) -0.006(2) C10 0.065(2) 0.055(2) 0.077(2) 0.006(2) 0.009(2) 0.006(2) C82 0.071(3) 0.059(2) 0.063(3) -0.003(2) 0.003(2) 0.000(2) C18 0.061(2) 0.048(2) 0.053(2) 0.001(2) 0.005(2) 0.006(2) C76 0.070(2) 0.050(2) 0.077(2) 0.002(2) 0.005(2) 0.002(2) C19 0.063(2) 0.048(2) 0.059(2) -0.002(2) 0.003(2) 0.009(2) C30 0.060(3) 0.045(3) 0.064(3) -0.005(2) 0.002(3) 0.013(2) C86 0.072(3) 0.058(2) 0.061(3) -0.001(2) 0.004(2) 0.000(2) C106 0.063(3) 0.055(2) 0.088(3) -0.008(2) 0.003(2) -0.009(2) C60 0.061(2) 0.049(2) 0.059(2) -0.005(2) 0.008(2) 0.011(2) C105 0.062(2) 0.052(2) 0.085(3) -0.008(2) 0.005(2) -0.010(2) C28 0.057(3) 0.045(2) 0.059(3) -0.004(2) 0.003(2) 0.010(2) C64 0.063(2) 0.050(2) 0.062(2) -0.0029(19) 0.0090(19) 0.0105(19) C31 0.061(3) 0.047(2) 0.063(3) -0.001(2) 0.001(2) 0.009(2) C114 0.076(3) 0.069(3) 0.069(3) -0.002(3) 0.000(3) 0.005(3) C107 0.073(3) 0.063(3) 0.101(4) 0.001(3) -0.001(3) 0.002(3) C85 0.074(3) 0.060(3) 0.062(3) -0.002(2) 0.004(3) 0.000(3) C116 0.081(3) 0.073(3) 0.070(3) -0.002(3) -0.002(3) 0.006(3) C45 0.078(3) 0.053(3) 0.076(3) 0.006(3) 0.007(3) 0.000(3) C62 0.064(3) 0.051(3) 0.064(3) -0.006(2) 0.008(3) 0.013(2) C17 0.069(3) 0.063(3) 0.107(4) 0.013(3) 0.000(3) -0.008(3) C29 0.059(3) 0.046(2) 0.062(3) -0.007(2) 0.003(2) 0.012(2) C72 0.054(3) 0.048(2) 0.077(3) -0.011(2) 0.002(2) -0.009(2) C83 0.072(3) 0.061(3) 0.064(3) -0.003(2) 0.002(3) -0.001(3) C113 0.077(3) 0.064(3) 0.104(4) 0.004(3) -0.001(3) 0.005(3) C81 0.072(2) 0.051(2) 0.077(2) 0.002(2) 0.006(2) 0.003(2) C6 0.069(2) 0.0485(19) 0.071(2) 0.0070(19) 0.0102(19) 0.0041(19) C98 0.065(3) 0.049(3) 0.087(3) -0.012(3) 0.000(3) -0.006(3) C84 0.075(3) 0.061(3) 0.063(3) -0.002(3) 0.000(3) 0.000(3) C118 0.077(3) 0.070(3) 0.070(3) -0.001(3) 0.000(3) 0.004(3) C115 0.077(3) 0.072(3) 0.071(3) -0.003(3) 0.000(3) 0.004(3) C4 0.070(2) 0.0490(19) 0.073(2) 0.0071(19) 0.0096(19) 0.0031(19) C95 0.068(3) 0.059(2) 0.073(3) 0.005(2) 0.009(2) -0.007(2) C70 0.054(2) 0.047(2) 0.076(3) -0.011(2) 0.002(2) -0.007(2) C124 0.063(3) 0.062(3) 0.076(3) 0.010(2) 0.006(2) -0.004(2) C48 0.080(3) 0.054(3) 0.078(3) 0.007(3) 0.007(3) -0.001(3) C3 0.071(2) 0.049(2) 0.072(2) 0.009(2) 0.009(2) 0.002(2) C100 0.066(3) 0.051(2) 0.087(3) -0.012(2) 0.001(2) -0.007(2) C61 0.063(3) 0.052(2) 0.062(3) -0.007(2) 0.008(2) 0.014(2) C92 0.070(2) 0.059(2) 0.074(2) 0.003(2) 0.010(2) -0.006(2) C126 0.065(3) 0.063(3) 0.082(3) 0.012(3) 0.004(3) -0.008(3) C127 0.065(3) 0.062(3) 0.079(3) 0.010(3) 0.003(3) -0.007(3) C69 0.056(2) 0.048(2) 0.078(3) -0.013(2) 0.001(2) -0.006(2) C71 0.055(2) 0.046(2) 0.076(3) -0.011(2) 0.003(2) -0.008(2) C7 0.0683(19) 0.0506(18) 0.0724(19) 0.0069(17) 0.0106(18) 0.0042(17) C128 0.061(2) 0.059(2) 0.076(2) 0.007(2) 0.004(2) -0.006(2) C103 0.064(2) 0.051(2) 0.087(3) -0.010(2) 0.003(2) -0.009(2) C112 0.077(3) 0.066(3) 0.105(4) 0.004(3) -0.001(3) 0.005(3) C63 0.064(3) 0.051(2) 0.061(3) -0.004(2) 0.008(2) 0.014(2) C104 0.063(3) 0.052(2) 0.087(3) -0.011(2) 0.003(3) -0.010(2) C68 0.057(3) 0.051(2) 0.079(3) -0.013(2) 0.001(2) -0.004(2) C125 0.064(3) 0.065(3) 0.080(3) 0.013(3) 0.006(3) -0.006(3) C94 0.070(3) 0.061(3) 0.077(3) 0.005(3) 0.010(3) -0.009(3) C47 0.081(3) 0.055(3) 0.079(3) 0.008(3) 0.007(3) -0.003(3) C8 0.068(2) 0.0533(19) 0.074(2) 0.0072(19) 0.009(2) 0.0028(19) C46 0.078(3) 0.056(3) 0.078(3) 0.008(3) 0.008(3) -0.002(3) C77 0.073(3) 0.053(2) 0.082(3) 0.000(2) 0.004(3) 0.003(3) C80 0.075(3) 0.053(2) 0.082(3) -0.001(2) 0.005(3) 0.001(3) C111 0.079(3) 0.066(3) 0.107(4) 0.003(3) -0.001(3) 0.004(3) C93 0.071(3) 0.062(2) 0.075(3) 0.005(2) 0.012(2) -0.008(2) C117 0.081(3) 0.073(3) 0.071(3) -0.002(3) 0.000(3) 0.005(3) C99 0.066(2) 0.051(2) 0.085(3) -0.011(2) 0.001(2) -0.004(2) C79 0.076(3) 0.053(3) 0.084(3) -0.002(3) 0.003(3) 0.004(3) C133 0.069(3) 0.064(3) 0.077(3) -0.004(3) 0.017(3) 0.009(3) C108 0.078(3) 0.066(3) 0.107(4) 0.003(3) -0.002(3) 0.005(3) C16 0.072(3) 0.065(3) 0.110(4) 0.013(3) -0.001(3) -0.006(3) C131 0.068(3) 0.066(3) 0.091(3) -0.002(3) 0.013(3) -0.008(3) C78 0.073(3) 0.056(2) 0.083(3) -0.001(2) 0.005(3) 0.003(2) C110 0.082(4) 0.067(3) 0.109(4) 0.005(3) -0.002(3) 0.006(3) C132 0.101(8) 0.109(8) 0.133(9) -0.019(7) 0.020(7) 0.025(7) C134 0.116(8) 0.114(8) 0.109(8) -0.021(7) 0.035(7) -0.022(7) C109 0.079(3) 0.069(3) 0.109(4) 0.003(3) -0.002(3) 0.005(3) C15 0.074(3) 0.069(3) 0.114(4) 0.015(3) -0.001(3) -0.008(3) C14 0.072(3) 0.068(3) 0.112(4) 0.013(3) -0.001(3) -0.007(3) C13 0.070(3) 0.066(3) 0.109(4) 0.013(3) 0.000(3) -0.007(3) C130 0.120(9) 0.127(9) 0.138(9) -0.017(8) 0.025(8) -0.007(8) C129 0.097(5) 0.073(4) 0.087(5) -0.004(4) 0.023(4) 0.004(4) C135 0.107(4) 0.091(4) 0.085(4) 0.007(3) 0.025(3) 0.000(3) C136 0.121(5) 0.103(5) 0.109(5) 0.006(4) 0.018(4) 0.018(4) 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' Dy Dy -0.1892 4.4098 '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 O1 Dy1 O5 92.7(2) O1 Dy1 O4 83.4(2) O5 Dy1 O4 70.9(2) O1 Dy1 O2 165.0(2) O5 Dy1 O2 98.8(2) O4 Dy1 O2 91.4(2) O1 Dy1 O7 93.2(2) O5 Dy1 O7 144.3(2) O4 Dy1 O7 74.8(2) O2 Dy1 O7 71.89(19) O1 Dy1 N1 125.7(2) O5 Dy1 N1 72.6(2) O4 Dy1 N1 133.9(2) O2 Dy1 N1 67.4(2) O7 Dy1 N1 129.1(2) O1 Dy1 O3 95.0(3) O5 Dy1 O3 143.9(2) O4 Dy1 O3 145.0(2) O2 Dy1 O3 81.2(2) O7 Dy1 O3 70.4(2) N1 Dy1 O3 74.3(3) O1 Dy1 N2 62.3(2) O5 Dy1 N2 74.2(3) O4 Dy1 N2 129.0(2) O2 Dy1 N2 130.2(2) O7 Dy1 N2 138.4(2) N1 Dy1 N2 63.4(2) O3 Dy1 N2 78.5(3) O1 Dy1 Dy2 128.67(16) O5 Dy1 Dy2 124.44(17) O4 Dy1 Dy2 78.37(14) O2 Dy1 Dy2 36.36(13) O7 Dy1 Dy2 35.78(14) N1 Dy1 Dy2 100.53(17) O3 Dy1 Dy2 75.57(18) N2 Dy1 Dy2 152.55(18) O6 Dy2 O9 92.9(2) O6 Dy2 O10 90.0(2) O9 Dy2 O10 71.4(2) O6 Dy2 O7 164.9(2) O9 Dy2 O7 99.1(2) O10 Dy2 O7 85.3(2) O6 Dy2 O2 93.1(2) O9 Dy2 O2 144.3(2) O10 Dy2 O2 73.43(19) O7 Dy2 O2 71.88(19) O6 Dy2 O8 92.9(2) O9 Dy2 O8 141.9(2) O10 Dy2 O8 146.2(2) O7 Dy2 O8 83.3(2) O2 Dy2 O8 72.8(2) O6 Dy2 N4 125.5(2) O9 Dy2 N4 74.1(2) O10 Dy2 N4 131.1(2) O7 Dy2 N4 67.1(2) O2 Dy2 N4 128.0(2) O8 Dy2 N4 72.0(3) O6 Dy2 N5 62.5(2) O9 Dy2 N5 75.4(2) O10 Dy2 N5 135.2(2) O7 Dy2 N5 129.5(2) O2 Dy2 N5 137.4(2) O8 Dy2 N5 74.2(2) N4 Dy2 N5 63.1(2) O6 Dy2 Dy1 128.88(16) O9 Dy2 Dy1 129.14(18) O10 Dy2 Dy1 80.05(14) O7 Dy2 Dy1 36.14(13) O2 Dy2 Dy1 35.99(13) O8 Dy2 Dy1 72.02(16) N4 Dy2 Dy1 96.50(16) N5 Dy2 Dy1 144.73(16) O11 Dy3 O15 92.0(3) O11 Dy3 O14 92.8(2) O15 Dy3 O14 71.1(2) O11 Dy3 O12 163.8(2) O15 Dy3 O12 101.9(2) O14 Dy3 O12 84.0(2) O11 Dy3 O17 92.0(2) O15 Dy3 O17 145.2(2) O14 Dy3 O17 74.2(2) O12 Dy3 O17 71.9(2) O11 Dy3 N7 125.8(2) O15 Dy3 N7 73.9(3) O14 Dy3 N7 128.0(3) O12 Dy3 N7 67.1(2) O17 Dy3 N7 128.9(2) O11 Dy3 O13 91.3(2) O15 Dy3 O13 141.1(2) O14 Dy3 O13 147.4(2) O12 Dy3 O13 83.2(2) O17 Dy3 O13 73.3(2) N7 Dy3 O13 72.9(2) O11 Dy3 N8 61.9(2) O15 Dy3 N8 73.9(2) O14 Dy3 N8 135.6(2) O12 Dy3 N8 129.8(2) O17 Dy3 N8 136.8(2) N7 Dy3 N8 63.8(2) O13 Dy3 N8 73.6(2) O11 Dy3 Dy4 127.69(15) O15 Dy3 Dy4 131.32(18) O14 Dy3 Dy4 79.04(15) O12 Dy3 Dy4 36.11(14) O17 Dy3 Dy4 35.91(14) N7 Dy3 Dy4 97.32(17) O13 Dy3 Dy4 72.99(15) N8 Dy3 Dy4 145.32(17) O16 Dy4 O20 89.5(3) O16 Dy4 O19 84.0(2) O20 Dy4 O19 71.7(2) O16 Dy4 O17 165.3(2) O20 Dy4 O17 100.5(2) O19 Dy4 O17 88.8(2) O16 Dy4 O12 93.6(2) O20 Dy4 O12 145.2(2) O19 Dy4 O12 74.2(2) O17 Dy4 O12 72.1(2) O16 Dy4 N10 126.2(3) O20 Dy4 N10 75.5(2) O19 Dy4 N10 134.8(3) O17 Dy4 N10 67.4(2) O12 Dy4 N10 127.5(2) O16 Dy4 O18 94.5(3) O20 Dy4 O18 144.8(2) O19 Dy4 O18 143.5(2) O17 Dy4 O18 83.7(3) O12 Dy4 O18 69.5(2) N10 Dy4 O18 74.0(3) O16 Dy4 N11 62.7(2) O20 Dy4 N11 73.2(3) O19 Dy4 N11 131.2(2) O17 Dy4 N11 130.5(2) O12 Dy4 N11 137.7(3) N10 Dy4 N11 63.5(3) O18 Dy4 N11 77.7(3) O16 Dy4 Dy3 128.98(17) O20 Dy4 Dy3 126.73(17) O19 Dy4 Dy3 77.01(15) O17 Dy4 Dy3 36.47(14) O12 Dy4 Dy3 35.76(14) N10 Dy4 Dy3 99.58(18) O18 Dy4 Dy3 75.86(17) N11 Dy4 Dy3 151.76(19) C34 O7 Dy2 120.0(5) C34 O7 Dy1 125.6(6) Dy2 O7 Dy1 108.1(2) C1 O2 Dy1 120.0(6) C1 O2 Dy2 128.4(6) Dy1 O2 Dy2 107.7(2) C66 O12 Dy3 118.9(6) C66 O12 Dy4 127.4(6) Dy3 O12 Dy4 108.1(2) C24 O5 Dy1 138.4(6) C58 O10 Dy2 136.2(6) C26 O4 Dy1 133.4(6) C129 O13 Dy3 126.2(7) C129 O13 H13 107.0(19) Dy3 O13 H13 122.9(19) C43 O6 Dy2 124.6(6) C75 O11 Dy3 124.9(6) C56 O9 Dy2 138.9(6) C97 O17 Dy4 120.2(6) C97 O17 Dy3 126.1(6) Dy4 O17 Dy3 107.6(2) C122 O19 Dy4 132.9(6) C135 O8 Dy2 124.6(6) C135 O8 H8 110.2(18) Dy2 O8 H8 123.7(18) C11 O1 Dy1 125.1(7) C107 O16 Dy4 124.8(7) C120 O20 Dy4 135.5(7) C90 O14 Dy3 137.0(6) C74 N8 N9 118.9(8) C74 N8 Dy3 120.5(7) N9 N8 Dy3 120.7(5) C41 N4 C33 121.8(8) C41 N4 Dy2 121.8(6) C33 N4 Dy2 116.1(5) C131 O18 Dy4 141.9(7) C131 O18 H18 108.9(17) Dy4 O18 H18 108.7(15) C73 N7 C65 118.7(8) C73 N7 Dy3 122.8(6) C65 N7 Dy3 118.4(6) C88 O15 Dy3 138.7(7) C42 N5 N6 117.9(8) C42 N5 Dy2 122.0(7) N6 N5 Dy2 120.1(5) C105 N10 C101 119.6(8) C105 N10 Dy4 122.6(7) C101 N10 Dy4 117.7(6) C133 O3 Dy1 138.5(6) C133 O3 H3 108.4(17) Dy1 O3 H3 111.6(16) C43 N6 N5 106.8(8) C75 N9 N8 107.9(8) C11 N3 N2 107.5(8) O7 C34 C35 125.6(9) O7 C34 C33 117.0(8) C35 C34 C33 117.4(8) N4 C33 C34 118.0(8) N4 C33 C38 120.4(9) C34 C33 C38 121.6(9) C106 N11 N12 118.8(8) C106 N11 Dy4 121.0(7) N12 N11 Dy4 119.9(5) C9 N1 C5 122.1(8) C9 N1 Dy1 121.0(6) C5 N1 Dy1 116.9(6) C10 N2 N3 119.4(8) C10 N2 Dy1 119.9(7) N3 N2 Dy1 120.5(5) O12 C66 C67 123.2(9) O12 C66 C65 118.5(9) C67 C66 C65 118.2(9) O11 C75 N9 124.5(10) O11 C75 C76 116.7(10) N9 C75 C76 118.8(10) O10 C58 C57 123.0(9) O10 C58 C59 116.1(8) C57 C58 C59 120.8(9) C54 C55 C50 119.3(9) C54 C55 C56 122.5(9) C50 C55 C56 118.0(9) N10 C101 C102 123.1(9) N10 C101 C97 117.1(9) C102 C101 C97 119.7(10) C39 C38 C37 125.0(9) C39 C38 C33 117.0(9) C37 C38 C33 118.0(9) C64 C59 C60 117.9(9) C64 C59 C58 118.9(10) C60 C59 C58 123.1(9) C82 C87 C86 118.0(10) C82 C87 C88 120.1(11) C86 C87 C88 121.8(10) C49 C44 C45 118.8(11) C49 C44 C43 118.5(11) C45 C44 C43 122.7(10) O4 C26 C25 123.8(8) O4 C26 C27 117.1(8) C25 C26 C27 119.0(9) O9 C56 C57 124.4(9) O9 C56 C55 114.9(8) C57 C56 C55 120.6(9) C22 C23 C18 119.2(9) C22 C23 C24 122.6(9) C18 C23 C24 118.2(10) O5 C24 C25 123.0(9) O5 C24 C23 117.3(8) C25 C24 C23 119.7(9) C32 C27 C28 116.7(9) C32 C27 C26 119.1(10) C28 C27 C26 124.0(9) C48 C49 C44 120.5(12) C48 C49 H49 119.8 C44 C49 H49 119.8 O14 C90 C89 122.1(10) O14 C90 C91 115.8(10) C89 C90 C91 122.0(11) N8 C74 C73 117.7(9) N8 C74 H74 121.1 C73 C74 H74 121.1 C34 C35 C36 120.6(9) C34 C35 H35 119.7 C36 C35 H35 119.7 O6 C43 N6 125.5(10) O6 C43 C44 117.9(10) N6 C43 C44 116.6(10) C36 C37 C38 119.6(9) C36 C37 H37 120.2 C38 C37 H37 120.2 C26 C25 C24 123.4(9) C26 C25 H25 118.3 C24 C25 H25 118.3 C53 C54 C55 118.0(9) C53 C54 H54 121.0 C55 C54 H54 121.0 C58 C57 C56 122.8(9) C58 C57 H57 118.6 C56 C57 H57 118.6 O2 C1 C2 124.8(10) O2 C1 C5 117.1(9) C2 C1 C5 118.0(9) N7 C73 C72 121.7(9) N7 C73 C74 114.8(8) C72 C73 C74 123.4(9) C21 C22 C23 119.3(10) C21 C22 H22 120.3 C23 C22 H22 120.3 C52 C53 C54 123.1(10) C52 C53 H53 118.4 C54 C53 H53 118.4 C107 N12 N11 106.9(8) O1 C11 N3 124.3(10) O1 C11 C12 115.8(10) N3 C11 C12 119.9(11) C51 C50 C55 118.7(10) C51 C50 H50 120.6 C55 C50 H50 120.6 O17 C97 C98 124.6(9) O17 C97 C101 117.3(9) C98 C97 C101 118.0(10) O19 C122 C121 124.2(10) O19 C122 C123 116.7(10) C121 C122 C123 119.0(11) C53 C52 C51 119.7(10) C53 C52 H52 120.1 C51 C52 H52 120.1 C37 C36 C35 122.6(10) C37 C36 H36 118.7 C35 C36 H36 118.7 O15 C88 C89 124.5(11) O15 C88 C87 113.9(10) C89 C88 C87 121.6(11) C27 C32 C31 121.1(10) C27 C32 H32 119.5 C31 C32 H32 119.5 N4 C41 C40 120.9(9) N4 C41 C42 116.1(8) C40 C41 C42 123.0(9) C52 C51 C50 121.0(10) C52 C51 H51 119.5 C50 C51 H51 119.5 N7 C65 C70 123.3(9) N7 C65 C66 115.6(8) C70 C65 C66 121.1(10) C95 C96 C91 122.2(12) C95 C96 H96 118.9 C91 C96 H96 118.9 C92 C91 C96 117.1(11) C92 C91 C90 122.8(11) C96 C91 C90 120.1(11) C88 C89 C90 124.6(11) C88 C89 H89 117.7 C90 C89 H89 117.7 C21 C20 C19 120.7(10) C21 C20 H20 119.6 C19 C20 H20 119.6 N1 C9 C10 116.4(9) N1 C9 C8 118.9(10) C10 C9 C8 124.7(10) C1 C2 C3 121.5(10) C1 C2 H2 119.2 C3 C2 H2 119.2 C17 C12 C13 119.0(11) C17 C12 C11 119.5(11) C13 C12 C11 121.5(11) C20 C21 C22 121.4(11) C20 C21 H21 119.3 C22 C21 H21 119.3 C39 C40 C41 118.6(9) C39 C40 H40 120.7 C41 C40 H40 120.7 O20 C120 C121 123.0(11) O20 C120 C119 116.0(11) C121 C120 C119 120.8(11) C114 C119 C118 118.5(11) C114 C119 C120 119.7(12) C118 C119 C120 121.8(12) C122 C121 C120 124.4(11) C122 C121 H121 117.8 C120 C121 H121 117.8 C128 C123 C124 118.6(11) C128 C123 C122 118.6(11) C124 C123 C122 122.8(11) C100 C102 C101 120.5(10) C100 C102 C103 124.2(10) C101 C102 C103 115.3(10) N5 C42 C41 116.8(9) N5 C42 H42 121.6 C41 C42 H42 121.6 N1 C5 C6 121.8(9) N1 C5 C1 118.1(9) C6 C5 C1 120.0(10) C40 C39 C38 121.3(9) C40 C39 H39 119.4 C38 C39 H39 119.4 C66 C67 C68 119.4(9) C66 C67 H67 120.3 C68 C67 H67 120.3 N2 C10 C9 118.7(10) N2 C10 H10 120.7 C9 C10 H10 120.7 C87 C82 C83 121.0(12) C87 C82 H82 119.5 C83 C82 H82 119.5 C19 C18 C23 121.0(11) C19 C18 H18A 119.5 C23 C18 H18A 119.5 C81 C76 C77 117.4(10) C81 C76 C75 119.2(11) C77 C76 C75 123.3(10) C18 C19 C20 118.5(10) C18 C19 H19 120.8 C20 C19 H19 120.8 C29 C30 C31 120.6(10) C29 C30 H30 119.7 C31 C30 H30 119.7 C85 C86 C87 119.4(11) C85 C86 H86 120.3 C87 C86 H86 120.3 N11 C106 C105 117.1(10) N11 C106 H106 121.4 C105 C106 H106 121.4 C59 C60 C61 120.0(10) C59 C60 H60 120.0 C61 C60 H60 120.0 N10 C105 C104 119.9(10) N10 C105 C106 115.5(9) C104 C105 C106 124.5(10) C27 C28 C29 121.7(10) C27 C28 H28 119.1 C29 C28 H28 119.1 C59 C64 C63 122.2(10) C59 C64 H64 118.9 C63 C64 H64 118.9 C30 C31 C32 120.1(10) C30 C31 H31 119.9 C32 C31 H31 119.9 C119 C114 C115 122.0(13) C119 C114 H114 119.0 C115 C114 H114 119.0 O16 C107 N12 125.7(11) O16 C107 C113 117.8(11) N12 C107 C113 116.5(11) C84 C85 C86 121.1(12) C84 C85 H85 119.5 C86 C85 H85 119.5 C117 C116 C115 121.5(13) C117 C116 H116 119.3 C115 C116 H116 119.3 C46 C45 C44 120.3(11) C46 C45 H45 119.8 C44 C45 H45 119.8 C61 C62 C63 120.9(10) C61 C62 H62 119.6 C63 C62 H62 119.6 C16 C17 C12 121.8(12) C16 C17 H17 119.1 C12 C17 H17 119.1 C30 C29 C28 119.7(10) C30 C29 H29 120.1 C28 C29 H29 120.1 C71 C72 C73 119.7(9) C71 C72 H72 120.1 C73 C72 H72 120.1 C84 C83 C82 118.9(11) C84 C83 H83 120.6 C82 C83 H83 120.6 C112 C113 C108 117.2(12) C112 C113 C107 119.2(11) C108 C113 C107 123.6(12) C80 C81 C76 120.7(11) C80 C81 H81 119.7 C76 C81 H81 119.7 C4 C6 C7 127.0(10) C4 C6 C5 118.8(10) C7 C6 C5 114.2(10) C97 C98 C99 121.3(10) C97 C98 H98 119.4 C99 C98 H98 119.4 C85 C84 C83 121.6(11) C85 C84 H84 119.2 C83 C84 H84 119.2 C117 C118 C119 118.6(12) C117 C118 H118 120.7 C119 C118 H118 120.7 C116 C115 C114 117.6(12) C116 C115 H115 121.2 C114 C115 H115 121.2 C3 C4 C6 120.6(10) C3 C4 H4 119.7 C6 C4 H4 119.7 C94 C95 C96 118.6(12) C94 C95 H95 120.7 C96 C95 H95 120.7 C69 C70 C71 125.7(9) C69 C70 C65 118.9(9) C71 C70 C65 115.4(10) C123 C124 C125 119.7(12) C123 C124 H124 120.1 C125 C124 H124 120.1 C47 C48 C49 119.3(11) C47 C48 H48 120.3 C49 C48 H48 120.3 C4 C3 C2 120.8(10) C4 C3 H3B 119.6 C2 C3 H3B 119.6 C99 C100 C102 118.8(10) C99 C100 H100 120.6 C102 C100 H100 120.6 C62 C61 C60 120.2(11) C62 C61 H61 119.9 C60 C61 H61 119.9 C91 C92 C93 120.2(11) C91 C92 H92 119.9 C93 C92 H92 119.9 C125 C126 C127 123.1(12) C125 C126 H126 118.5 C127 C126 H126 118.5 C126 C127 C128 117.7(12) C126 C127 H127 121.1 C128 C127 H127 121.1 C68 C69 C70 119.8(9) C68 C69 H69 120.1 C70 C69 H69 120.1 C72 C71 C70 121.1(9) C72 C71 H71 119.5 C70 C71 H71 119.5 C8 C7 C6 123.8(10) C8 C7 H7 118.1 C6 C7 H7 118.1 C123 C128 C127 121.4(12) C123 C128 H128 119.3 C127 C128 H128 119.3 C104 C103 C102 120.2(10) C104 C103 H103 119.9 C102 C103 H103 119.9 C111 C112 C113 121.6(12) C111 C112 H112 119.2 C113 C112 H112 119.2 C62 C63 C64 118.8(10) C62 C63 H63 120.6 C64 C63 H63 120.6 C103 C104 C105 121.7(10) C103 C104 H104 119.2 C105 C104 H104 119.2 C69 C68 C67 122.6(10) C69 C68 H68 118.7 C67 C68 H68 118.7 C126 C125 C124 119.5(12) C126 C125 H125 120.2 C124 C125 H125 120.2 C93 C94 C95 122.3(12) C93 C94 H94 118.8 C95 C94 H94 118.8 C46 C47 C48 121.3(12) C46 C47 H47 119.4 C48 C47 H47 119.4 C7 C8 C9 119.0(10) C7 C8 H8A 120.5 C9 C8 H8A 120.5 C47 C46 C45 119.7(12) C47 C46 H46 120.1 C45 C46 H46 120.1 C78 C77 C76 122.1(11) C78 C77 H77 118.9 C76 C77 H77 118.9 C79 C80 C81 120.6(11) C79 C80 H80 119.7 C81 C80 H80 119.7 C110 C111 C112 120.7(13) C110 C111 H111 119.6 C112 C111 H111 119.6 C94 C93 C92 119.5(12) C94 C93 H93 120.2 C92 C93 H93 120.2 C116 C117 C118 121.8(14) C116 C117 H117 119.1 C118 C117 H117 119.1 C100 C99 C98 121.5(11) C100 C99 H99 119.3 C98 C99 H99 119.3 C80 C79 C78 120.4(11) C80 C79 H79 119.8 C78 C79 H79 119.8 C134 C133 O3 105.6(10) C134 C133 H13I 110.6 O3 C133 H13I 110.6 C134 C133 H13J 110.6 O3 C133 H13J 110.6 H13I C133 H13J 108.8 C109 C108 C113 119.4(12) C109 C108 H108 120.3 C113 C108 H108 120.3 C17 C16 C15 118.9(12) C17 C16 H16 120.6 C15 C16 H16 120.6 C132 C131 O18 110.6(11) C132 C131 H13A 109.5 O18 C131 H13A 109.5 C132 C131 H13B 109.5 O18 C131 H13B 109.5 H13A C131 H13B 108.1 C77 C78 C79 118.7(12) C77 C78 H78 120.7 C79 C78 H78 120.7 C111 C110 C109 119.5(12) C111 C110 H110 120.2 C109 C110 H110 120.2 C131 C132 H13C 109.5 C131 C132 H13D 109.5 H13C C132 H13D 109.5 C131 C132 H13E 109.5 H13C C132 H13E 109.5 H13D C132 H13E 109.5 C133 C134 H13K 109.5 C133 C134 H13L 109.5 H13K C134 H13L 109.5 C133 C134 H13M 109.5 H13K C134 H13M 109.5 H13L C134 H13M 109.5 C110 C109 C108 121.3(12) C110 C109 H109 119.4 C108 C109 H109 119.4 C14 C15 C16 120.4(12) C14 C15 H15 119.8 C16 C15 H15 119.8 C15 C14 C13 120.3(12) C15 C14 H14 119.8 C13 C14 H14 119.8 C14 C13 C12 119.2(12) C14 C13 H13N 120.4 C12 C13 H13N 120.4 C129 C130 H13F 109.5 C129 C130 H13G 109.5 H13F C130 H13G 109.5 C129 C130 H13H 109.5 H13F C130 H13H 109.5 H13G C130 H13H 109.5 C130 C129 O13 108.9(12) C130 C129 H12A 109.9 O13 C129 H12A 109.9 C130 C129 H12B 109.9 O13 C129 H12B 109.9 H12A C129 H12B 108.3 C136 C135 O8 101.4(11) C136 C135 H13P 111.5 O8 C135 H13P 111.5 C136 C135 H13Q 111.5 O8 C135 H13Q 111.5 H13P C135 H13Q 109.3 C135 C136 H13O 109.5 C135 C136 H13R 109.5 H13O C136 H13R 109.5 C135 C136 H13S 109.5 H13O C136 H13S 109.5 H13R C136 H13S 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Dy1 O1 2.260(7) Dy1 O5 2.302(6) Dy1 O4 2.352(5) Dy1 O2 2.361(6) Dy1 O7 2.375(5) Dy1 N1 2.457(6) Dy1 O3 2.459(7) Dy1 N2 2.514(7) Dy1 Dy2 3.8287(6) Dy2 O6 2.276(6) Dy2 O9 2.278(6) Dy2 O10 2.329(6) Dy2 O7 2.355(6) Dy2 O2 2.382(5) Dy2 O8 2.452(7) Dy2 N4 2.468(7) Dy2 N5 2.510(7) Dy3 O11 2.280(6) Dy3 O15 2.312(7) Dy3 O14 2.334(6) Dy3 O12 2.360(6) Dy3 O17 2.393(6) Dy3 N7 2.435(7) Dy3 O13 2.436(7) Dy3 N8 2.515(7) Dy3 Dy4 3.8370(7) Dy4 O16 2.255(7) Dy4 O20 2.317(7) Dy4 O19 2.350(6) Dy4 O17 2.361(6) Dy4 O12 2.379(6) Dy4 N10 2.438(7) Dy4 O18 2.439(8) Dy4 N11 2.513(8) O7 C34 1.352(10) O2 C1 1.345(11) O12 C66 1.351(10) O5 C24 1.237(11) O10 C58 1.275(11) O4 C26 1.264(10) O13 C129 1.488(14) O13 H13 0.856(10) O6 C43 1.275(12) O11 C75 1.290(12) O9 C56 1.256(11) O17 C97 1.350(11) O19 C122 1.248(12) O8 C135 1.578(14) O8 H8 0.856(10) O1 C11 1.294(12) O16 C107 1.278(13) O20 C120 1.271(13) O14 C90 1.300(12) N8 C74 1.278(11) N8 N9 1.379(10) N4 C41 1.319(11) N4 C33 1.345(11) O18 C131 1.403(12) O18 H18 0.851(10) N7 C73 1.338(11) N7 C65 1.342(12) O15 C88 1.257(13) N5 C42 1.269(11) N5 N6 1.405(10) N10 C105 1.334(12) N10 C101 1.349(12) O3 C133 1.461(12) O3 H3 0.856(10) N6 C43 1.323(12) N9 C75 1.310(12) N3 C11 1.320(13) N3 N2 1.381(10) C34 C35 1.360(13) C34 C33 1.420(13) C33 C38 1.422(12) N11 C106 1.280(12) N11 N12 1.389(11) N1 C9 1.323(12) N1 C5 1.326(12) N2 C10 1.261(12) C66 C67 1.387(13) C66 C65 1.423(13) C75 C76 1.490(14) C58 C57 1.388(13) C58 C59 1.497(12) C55 C54 1.398(13) C55 C50 1.404(13) C55 C56 1.513(13) C101 C102 1.415(14) C101 C97 1.429(14) C38 C39 1.391(13) C38 C37 1.397(13) C59 C64 1.362(13) C59 C60 1.371(13) C87 C82 1.385(15) C87 C86 1.410(15) C87 C88 1.492(14) C44 C49 1.380(14) C44 C45 1.386(15) C44 C43 1.491(15) C26 C25 1.393(12) C26 C27 1.485(12) C56 C57 1.394(12) C23 C22 1.376(14) C23 C18 1.394(13) C23 C24 1.479(13) C24 C25 1.417(12) C27 C32 1.371(13) C27 C28 1.380(13) C49 C48 1.379(14) C49 H49 0.9300 C90 C89 1.383(14) C90 C91 1.469(14) C74 C73 1.460(13) C74 H74 0.9300 C35 C36 1.404(12) C35 H35 0.9300 C37 C36 1.345(13) C37 H37 0.9300 C25 H25 0.9300 C54 C53 1.366(12) C54 H54 0.9300 C57 H57 0.9300 C1 C2 1.349(14) C1 C5 1.436(14) C73 C72 1.385(12) C22 C21 1.365(13) C22 H22 0.9300 C53 C52 1.332(13) C53 H53 0.9300 N12 C107 1.324(14) C11 C12 1.471(15) C50 C51 1.378(13) C50 H50 0.9300 C97 C98 1.355(14) C122 C121 1.390(14) C122 C123 1.493(14) C52 C51 1.357(13) C52 H52 0.9300 C36 H36 0.9300 C88 C89 1.372(14) C32 C31 1.388(12) C32 H32 0.9300 C41 C40 1.402(12) C41 C42 1.452(13) C51 H51 0.9300 C65 C70 1.415(13) C96 C95 1.379(14) C96 C91 1.388(14) C96 H96 0.9300 C91 C92 1.374(15) C89 H89 0.9300 C20 C21 1.359(13) C20 C19 1.374(14) C20 H20 0.9300 C9 C10 1.418(14) C9 C8 1.422(13) C2 C3 1.420(13) C2 H2 0.9300 C12 C17 1.369(15) C12 C13 1.393(15) C21 H21 0.9300 C40 C39 1.368(13) C40 H40 0.9300 C120 C121 1.410(15) C120 C119 1.481(15) C119 C114 1.375(16) C119 C118 1.388(16) C121 H121 0.9300 C123 C128 1.363(15) C123 C124 1.387(15) C102 C100 1.376(14) C102 C103 1.425(14) C42 H42 0.9300 C5 C6 1.433(13) C39 H39 0.9300 C67 C68 1.398(13) C67 H67 0.9300 C10 H10 0.9300 C82 C83 1.398(14) C82 H82 0.9300 C18 C19 1.373(13) C18 H18A 0.9300 C76 C81 1.383(14) C76 C77 1.387(15) C19 H19 0.9300 C30 C29 1.337(14) C30 C31 1.347(14) C30 H30 0.9300 C86 C85 1.376(14) C86 H86 0.9300 C106 C105 1.444(14) C106 H106 0.9300 C60 C61 1.388(13) C60 H60 0.9300 C105 C104 1.399(13) C28 C29 1.383(12) C28 H28 0.9300 C64 C63 1.372(13) C64 H64 0.9300 C31 H31 0.9300 C114 C115 1.378(15) C114 H114 0.9300 C107 C113 1.479(16) C85 C84 1.348(15) C85 H85 0.9300 C116 C117 1.319(15) C116 C115 1.376(16) C116 H116 0.9300 C45 C46 1.377(14) C45 H45 0.9300 C62 C61 1.345(14) C62 C63 1.351(14) C62 H62 0.9300 C17 C16 1.364(15) C17 H17 0.9300 C29 H29 0.9300 C72 C71 1.351(13) C72 H72 0.9300 C83 C84 1.353(15) C83 H83 0.9300 C113 C112 1.374(16) C113 C108 1.391(15) C81 C80 1.365(14) C81 H81 0.9300 C6 C4 1.384(14) C6 C7 1.386(14) C98 C99 1.406(13) C98 H98 0.9300 C84 H84 0.9300 C118 C117 1.383(15) C118 H118 0.9300 C115 H115 0.9300 C4 C3 1.355(13) C4 H4 0.9300 C95 C94 1.348(15) C95 H95 0.9300 C70 C69 1.383(13) C70 C71 1.404(13) C124 C125 1.408(14) C124 H124 0.9300 C48 C47 1.366(15) C48 H48 0.9300 C3 H3B 0.9300 C100 C99 1.367(13) C100 H100 0.9300 C61 H61 0.9300 C92 C93 1.418(14) C92 H92 0.9300 C126 C125 1.302(15) C126 C127 1.378(15) C126 H126 0.9300 C127 C128 1.387(14) C127 H127 0.9300 C69 C68 1.369(13) C69 H69 0.9300 C71 H71 0.9300 C7 C8 1.325(13) C7 H7 0.9300 C128 H128 0.9300 C103 C104 1.331(14) C103 H103 0.9300 C112 C111 1.366(15) C112 H112 0.9300 C63 H63 0.9300 C104 H104 0.9300 C68 H68 0.9300 C125 H125 0.9300 C94 C93 1.328(15) C94 H94 0.9300 C47 C46 1.354(14) C47 H47 0.9300 C8 H8A 0.9300 C46 H46 0.9300 C77 C78 1.361(14) C77 H77 0.9300 C80 C79 1.358(14) C80 H80 0.9300 C111 C110 1.339(15) C111 H111 0.9300 C93 H93 0.9300 C117 H117 0.9300 C99 H99 0.9300 C79 C78 1.378(14) C79 H79 0.9300 C133 C134 1.402(16) C133 H13I 0.9700 C133 H13J 0.9700 C108 C109 1.387(15) C108 H108 0.9300 C16 C15 1.376(16) C16 H16 0.9300 C131 C132 1.393(16) C131 H13A 0.9700 C131 H13B 0.9700 C78 H78 0.9300 C110 C109 1.349(16) C110 H110 0.9300 C132 H13C 0.9600 C132 H13D 0.9600 C132 H13E 0.9600 C134 H13K 0.9600 C134 H13L 0.9600 C134 H13M 0.9600 C109 H109 0.9300 C15 C14 1.371(15) C15 H15 0.9300 C14 C13 1.379(15) C14 H14 0.9300 C13 H13N 0.9300 C130 C129 1.387(18) C130 H13F 0.9600 C130 H13G 0.9600 C130 H13H 0.9600 C129 H12A 0.9700 C129 H12B 0.9700 C135 C136 1.386(13) C135 H13P 0.9700 C135 H13Q 0.9700 C136 H13O 0.9600 C136 H13R 0.9600 C136 H13S 0.9600