#------------------------------------------------------------------------------ #$Date: 2016-03-05 10:41:30 +0200 (Sat, 05 Mar 2016) $ #$Revision: 177714 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/06/1540697.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_1540697 loop_ _publ_author_name 'Pugh, Thomas' 'Vieru, Veacheslav' 'Chibotaru, Liviu F.' 'Layfield, Richard A.' _publ_section_title ; Magneto-structural correlations in arsenic- and selenium-ligated dysprosium single-molecule magnets ; _journal_issue 3 _journal_name_full 'Chem. Sci.' _journal_page_first 2128 _journal_paper_doi 10.1039/C5SC03755G _journal_volume 7 _journal_year 2016 _chemical_formula_moiety 'C18 H21 Dy, C9 H13 As' _chemical_formula_sum 'C27 H34 As Dy' _chemical_formula_weight 595.96 _chemical_name_systematic 1-Dy _chemical_properties_physical 'Air-sensitive, Moisture-sensitive, Oxygen-sensitive' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2015-02-04 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _audit_update_record ; 2015-05-28 deposited with the CCDC. 2015-12-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.354(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.1717(3) _cell_length_b 24.8088(10) _cell_length_c 11.6477(5) _cell_measurement_reflns_used 7897 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.4530 _cell_measurement_theta_min 3.2710 _cell_volume 2354.52(16) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET) (compiled Mar 18 2013,11:47:30) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET) (compiled Mar 18 2013,11:47:30) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET) (compiled Mar 18 2013,11:47:30) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 8.3367 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; 1 omega 33.00 69.00 1.0000 12.0000 omega____ theta____ kappa____ phi______ frames - 22.5590 -99.0000 30.0000 36 2 omega -62.00 36.00 1.0000 12.0000 omega____ theta____ kappa____ phi______ frames - 22.5590 -57.0000 90.0000 98 3 omega -11.00 113.00 1.0000 12.0000 omega____ theta____ kappa____ phi______ frames - 22.5590 57.0000 -30.0000 124 4 omega 10.00 98.00 1.0000 12.0000 omega____ theta____ kappa____ phi______ frames - 22.5590 57.0000 -150.0000 88 5 omega -10.00 64.00 1.0000 12.0000 omega____ theta____ kappa____ phi______ frames - 22.5590 -99.0000 -150.0000 74 ; _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0104371000 _diffrn_orient_matrix_UB_12 -0.0283563000 _diffrn_orient_matrix_UB_13 0.0024771000 _diffrn_orient_matrix_UB_21 0.0750645000 _diffrn_orient_matrix_UB_22 -0.0036948000 _diffrn_orient_matrix_UB_23 -0.0257693000 _diffrn_orient_matrix_UB_31 0.0426785000 _diffrn_orient_matrix_UB_32 -0.0004652000 _diffrn_orient_matrix_UB_33 0.0553480000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_unetI/netI 0.0298 _diffrn_reflns_laue_measured_fraction_full 0.999 _diffrn_reflns_laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 14983 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.025 _diffrn_reflns_theta_min 2.943 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 4.579 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56595 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET) (compiled Mar 18 2013,11:47:30) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.681 _exptl_crystal_description block _exptl_crystal_F_000 1180 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluebe' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.835 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.094 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 332 _refine_ls_number_reflns 4163 _refine_ls_number_restraints 127 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0302 _refine_ls_R_factor_gt 0.0252 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+4.4081P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.0545 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3728 _reflns_number_total 4163 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5sc03755g2.cif _cod_data_source_block oral271 _cod_depositor_comments 'Adding full bibliography for 1540697--1540701.cif.' _cod_original_cell_volume 2354.53(17) _cod_database_code 1540697 _shelxl_version_number 2013-2 _chemical_oxdiff_formula Dy1C27H60As1 _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. ; _reflns_odcompleteness_completeness 99.84 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid bond restraints C1, C2, C3, C4, C5, C6 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 3. Uiso/Uaniso restraints and constraints C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01 4. Rigid body (RIGU) restrains C13, C14, C15, C16, C17, C18 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C13A, C14A, C15A, C16A, C17A, C18A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C13A)=Sof(H13A)=Sof(C16A)= Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1) Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C13)=Sof(H13)=Sof(C16)=Sof(H16)= Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1) 6.a Aromatic/amide H refined with riding coordinates: C14(H14), C14A(H14A), C15(H15), C15A(H15A), C23(H23), C13(H13), C13A(H13A), C16(H16), C16A(H16A), C21(H21), C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C9(H9), C8(H8), C7(H7) 6.b Idealised Me refined as rotating group: C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C25(H25A,H25B,H25C), C26(H26A,H26B, H26C), C27(H27A,H27B,H27C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C) ; _shelx_res_file ; TITL CF solution in P21/n CELL 0.71073 8.171703 24.808774 11.647714 90 94.354 90 ZERR 4 0.000298 0.000978 0.000548 0 0.0037 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H As Dy UNIT 108 136 4 4 DELU 0.005 0.005 C5 > C6 SIMU 0.005 0.01 1.7 C5 > C6 RIGU C14 C15 C13 C16 C17 C18 RIGU C14A C15A C13A C16A C17A C18A L.S. 20 PLAN 25 TEMP -173.15 BOND MORE -1 BOND $H CONF fmap 2 acta 50 SHEL 100 0.84 REM REM REM WGHT 0.016100 4.408100 FVAR 1.26871 0.47287 DY1 4 0.683181 0.651067 0.408055 11.00000 0.01519 0.01674 = 0.03678 0.00490 0.00132 0.00066 AS1 3 0.617529 0.554658 0.243433 11.00000 0.02663 0.02172 = 0.03014 0.00233 -0.00371 0.00074 H1A 2 0.554525 0.506191 0.289709 11.00000 0.04579 H1B 2 0.754946 0.529089 0.201105 11.00000 0.06032 C19 1 0.480488 0.560473 0.099280 11.00000 0.02550 0.01818 = 0.02606 0.00276 0.00186 0.00236 PART 1 C14 1 0.962883 0.633365 0.289099 21.00000 0.02884 0.03030 = 0.02120 0.00728 0.00485 0.00167 AFIX 43 H14 2 0.952620 0.611744 0.221619 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C14A 1 0.978382 0.696385 0.449219 -21.00000 0.01518 0.02583 = 0.02176 0.00239 0.00174 -0.00617 AFIX 43 H14A 2 0.973534 0.731963 0.478931 -21.00000 -1.20000 AFIX 0 PART 0 C24 1 0.312573 0.549472 0.097183 11.00000 0.02393 0.02002 = 0.02518 0.00096 0.00265 0.00343 PART 1 C15 1 0.993276 0.613453 0.404199 21.00000 0.01600 0.02938 = 0.02012 0.00979 0.00061 0.00444 AFIX 43 H15 2 1.007532 0.576981 0.427718 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C15A 1 0.969880 0.681700 0.333006 -21.00000 0.01795 0.03225 = 0.02359 0.00830 0.00034 -0.00039 AFIX 43 H15A 2 0.962748 0.705580 0.269062 -21.00000 -1.20000 AFIX 0 PART 0 C23 1 0.214690 0.559709 -0.003570 11.00000 0.02299 0.02293 = 0.03257 0.00230 0.00236 0.00167 AFIX 43 H23 2 0.100493 0.552274 -0.005224 11.00000 -1.20000 AFIX 0 PART 1 C13 1 0.951097 0.687604 0.291428 21.00000 0.01426 0.03046 = 0.02202 0.00569 -0.00073 -0.00142 AFIX 43 H13 2 0.932697 0.710047 0.225628 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C13A 1 0.995505 0.648434 0.513971 -21.00000 0.00986 0.03100 = 0.02884 0.00447 0.00007 -0.00294 AFIX 43 H13A 2 1.008826 0.646686 0.595621 -21.00000 -1.20000 AFIX 0 PART 0 C22 1 0.278093 0.580413 -0.101773 11.00000 0.03671 0.02058 = 0.02382 0.00183 -0.00048 0.00613 PART 1 C16 1 0.997607 0.660723 0.476866 21.00000 0.02389 0.03445 = 0.02456 0.01003 0.00159 -0.00583 AFIX 43 H16 2 1.015789 0.661306 0.558388 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C16A 1 0.973900 0.624086 0.328124 -21.00000 0.00724 0.02377 = 0.02444 0.00335 0.00390 0.00365 AFIX 43 H16A 2 0.966874 0.602735 0.260223 -21.00000 -1.20000 AFIX 0 PART 0 C20 1 0.547660 0.581012 0.000395 11.00000 0.03028 0.01928 = 0.03438 0.00073 0.00662 0.00031 PART 1 C17 1 0.969927 0.705675 0.404544 21.00000 0.01719 0.02810 = 0.02344 0.00653 0.00292 -0.00551 PART 0 PART 2 C17A 1 0.990123 0.604754 0.441933 -21.00000 0.01676 0.02991 = 0.02954 0.00654 0.00406 0.00236 PART 0 C21 1 0.445398 0.589877 -0.098208 11.00000 0.03884 0.02176 = 0.02882 0.00646 0.00855 0.00156 AFIX 43 H21 2 0.491469 0.602842 -0.165403 11.00000 -1.20000 AFIX 0 PART 1 C18 1 0.977672 0.763304 0.441413 21.00000 0.04130 0.03293 = 0.03666 -0.00738 0.00771 -0.00989 AFIX 137 H18A 2 1.092577 0.774813 0.451644 21.00000 -1.50000 H18B 2 0.926520 0.767240 0.514374 21.00000 -1.50000 H18C 2 0.919003 0.785693 0.382425 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C18A 1 1.009427 0.545493 0.470191 -21.00000 0.02836 0.03148 = 0.04705 0.00987 -0.00105 0.00538 AFIX 137 H18D 2 1.090436 0.529523 0.422444 -21.00000 -1.50000 H18E 2 0.903684 0.527242 0.454763 -21.00000 -1.50000 H18F 2 1.046670 0.541311 0.551678 -21.00000 -1.50000 AFIX 0 PART 0 C25 1 0.728302 0.592716 -0.001235 11.00000 0.03125 0.03567 = 0.04644 0.00617 0.01122 -0.00736 AFIX 137 H25A 2 0.760260 0.619860 0.057359 11.00000 -1.50000 H25B 2 0.751290 0.606353 -0.077321 11.00000 -1.50000 H25C 2 0.790908 0.559552 0.015194 11.00000 -1.50000 AFIX 0 C26 1 0.168374 0.592204 -0.209013 11.00000 0.04196 0.03705 = 0.03506 0.00666 -0.00246 0.00723 AFIX 137 H26A 2 0.067635 0.570822 -0.208167 11.00000 -1.50000 H26B 2 0.225749 0.582813 -0.277147 11.00000 -1.50000 H26C 2 0.140523 0.630631 -0.211330 11.00000 -1.50000 AFIX 0 C27 1 0.236178 0.526459 0.200616 11.00000 0.03156 0.03526 = 0.03036 0.00424 0.00730 -0.00119 AFIX 137 H27A 2 0.117601 0.522493 0.183041 11.00000 -1.50000 H27B 2 0.256744 0.550825 0.266354 11.00000 -1.50000 H27C 2 0.284623 0.491129 0.219563 11.00000 -1.50000 AFIX 0 C5 1 0.518614 0.744750 0.386172 11.00000 0.04226 0.02766 = 0.04554 0.01268 0.01245 0.01719 C1 1 0.399675 0.705320 0.355517 11.00000 0.03238 0.03742 = 0.03641 0.01353 0.00515 0.01815 AFIX 43 H1 2 0.308511 0.696473 0.397885 11.00000 -1.20000 AFIX 0 C2 1 0.437587 0.681457 0.253035 11.00000 0.05478 0.04207 = 0.03691 0.01011 -0.00346 0.02978 AFIX 43 H2 2 0.376657 0.653667 0.213295 11.00000 -1.20000 AFIX 0 C3 1 0.579548 0.705114 0.218611 11.00000 0.07392 0.03965 = 0.05120 0.02186 0.03029 0.03524 AFIX 43 H3 2 0.634934 0.695576 0.152726 11.00000 -1.20000 AFIX 0 C4 1 0.625985 0.744839 0.296749 11.00000 0.05440 0.02539 = 0.07514 0.02373 0.03374 0.02150 AFIX 43 H4 2 0.716201 0.768623 0.291396 11.00000 -1.20000 AFIX 0 C6 1 0.518791 0.783343 0.484905 11.00000 0.06177 0.03327 = 0.06151 0.00136 0.00321 0.01935 AFIX 137 H6A 2 0.442563 0.770604 0.539999 11.00000 -1.50000 H6B 2 0.484290 0.819037 0.456293 11.00000 -1.50000 H6C 2 0.629635 0.785666 0.523088 11.00000 -1.50000 AFIX 0 C11 1 0.646380 0.645019 0.638205 11.00000 0.05672 0.02791 = 0.02646 0.00880 -0.01537 -0.01683 C10 1 0.487211 0.644720 0.583592 11.00000 0.04139 0.03299 = 0.02284 0.01053 0.00055 -0.00352 AFIX 43 H10 2 0.409003 0.672863 0.587538 11.00000 -1.20000 AFIX 0 C9 1 0.461690 0.596575 0.522506 11.00000 0.03546 0.03606 = 0.02399 0.00533 -0.00288 -0.01440 AFIX 43 H9 2 0.364618 0.586678 0.477379 11.00000 -1.20000 AFIX 0 C8 1 0.604076 0.565617 0.539553 11.00000 0.04242 0.02199 = 0.03612 0.00788 -0.00562 -0.01097 AFIX 43 H8 2 0.622025 0.530977 0.508091 11.00000 -1.20000 AFIX 0 C7 1 0.715540 0.595271 0.611821 11.00000 0.04866 0.02521 = 0.04483 0.01616 -0.02417 -0.00804 AFIX 43 H7 2 0.822103 0.583418 0.638895 11.00000 -1.20000 AFIX 0 C12 1 0.722542 0.687310 0.716690 11.00000 0.08614 0.03631 = 0.03994 0.00507 -0.02499 -0.02439 AFIX 137 H12A 2 0.841218 0.681260 0.727568 11.00000 -1.50000 H12B 2 0.674951 0.685394 0.791317 11.00000 -1.50000 H12C 2 0.701357 0.722983 0.682604 11.00000 -1.50000 AFIX 0 HKLF 4 REM CF solution in P21/n REM R1 = 0.0252 for 3728 Fo > 4sig(Fo) and 0.0302 for all 4163 data REM 332 parameters refined using 127 restraints END WGHT 0.0161 4.4075 REM Highest difference peak 0.835, deepest hole -0.806, 1-sigma level 0.094 Q1 1 0.8126 0.5452 0.0884 11.00000 0.05 0.83 Q2 1 0.6162 0.7423 0.2421 11.00000 0.05 0.75 Q3 1 0.7505 0.5528 0.5752 11.00000 0.05 0.64 Q4 1 0.0051 0.5500 -0.0568 11.00000 0.05 0.60 Q5 1 0.9468 0.6487 0.7789 11.00000 0.05 0.56 Q6 1 0.5692 0.6521 0.3969 11.00000 0.05 0.47 Q7 1 0.8024 0.6526 0.4300 11.00000 0.05 0.47 Q8 1 0.8657 0.6435 0.2535 11.00000 0.05 0.45 Q9 1 0.4975 0.6951 0.2226 11.00000 0.05 0.45 Q10 1 0.5989 0.6979 0.4375 11.00000 0.05 0.43 Q11 1 0.6654 0.7507 0.3403 11.00000 0.05 0.43 Q12 1 0.6769 0.6684 0.3580 11.00000 0.05 0.42 Q13 1 0.6891 0.6753 0.4480 11.00000 0.05 0.39 Q14 1 0.6077 0.6564 0.5251 11.00000 0.05 0.38 Q15 1 0.8035 0.6728 0.7809 11.00000 0.05 0.34 Q16 1 0.2734 0.5346 0.1404 11.00000 0.05 0.34 Q17 1 0.2770 0.5674 0.0546 11.00000 0.05 0.34 Q18 1 0.6025 0.5818 0.2950 11.00000 0.05 0.34 Q19 1 1.1278 0.5423 0.4971 11.00000 0.05 0.33 Q20 1 0.7673 0.6730 0.7642 11.00000 0.05 0.33 Q21 1 0.5334 0.6463 0.4720 11.00000 0.05 0.32 Q22 1 0.5015 0.5584 0.2177 11.00000 0.05 0.32 Q23 1 0.5934 0.6039 0.4467 11.00000 0.05 0.32 Q24 1 0.7490 0.7419 0.5639 11.00000 0.05 0.32 Q25 1 0.7649 0.6980 0.3700 11.00000 0.05 0.32 ; _shelx_res_checksum 58919 _olex2_date_sample_data_collection 2014-07-29 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.68318(2) 0.65107(2) 0.40805(2) 0.02294(7) Uani 1 1 d . . . . . As1 As 0.61753(5) 0.55466(2) 0.24343(3) 0.02646(10) Uani 1 1 d . . . . . H1A H 0.555(5) 0.5062(17) 0.290(3) 0.046(12) Uiso 1 1 d . . . . . H1B H 0.755(5) 0.5291(19) 0.201(4) 0.060(14) Uiso 1 1 d . . . . . C19 C 0.4805(4) 0.56047(14) 0.0993(3) 0.0233(8) Uani 1 1 d . . . . . C14 C 0.963(2) 0.6334(6) 0.2891(11) 0.027(3) Uani 0.473(9) 1 d . U P A 1 H14 H 0.9526 0.6117 0.2216 0.032 Uiso 0.473(9) 1 calc R . P A 1 C14A C 0.9784(12) 0.6964(5) 0.4492(9) 0.021(2) Uani 0.527(9) 1 d . U P A 2 H14A H 0.9735 0.7320 0.4789 0.025 Uiso 0.527(9) 1 calc R . P A 2 C24 C 0.3126(4) 0.54947(15) 0.0972(3) 0.0230(8) Uani 1 1 d . . . . . C15 C 0.9933(19) 0.6135(5) 0.4042(13) 0.022(3) Uani 0.473(9) 1 d . U P A 1 H15 H 1.0075 0.5770 0.4277 0.026 Uiso 0.473(9) 1 calc R . P A 1 C15A C 0.9699(15) 0.6817(5) 0.3330(10) 0.025(2) Uani 0.527(9) 1 d . U P A 2 H15A H 0.9627 0.7056 0.2691 0.030 Uiso 0.527(9) 1 calc R . P A 2 C23 C 0.2147(5) 0.55971(15) -0.0036(3) 0.0262(8) Uani 1 1 d . . . . . H23 H 0.1005 0.5523 -0.0052 0.031 Uiso 1 1 calc R . . . . C13 C 0.9511(17) 0.6876(6) 0.2914(10) 0.022(2) Uani 0.473(9) 1 d . U P A 1 H13 H 0.9327 0.7100 0.2256 0.027 Uiso 0.473(9) 1 calc R . P A 1 C13A C 0.9955(14) 0.6484(5) 0.5140(10) 0.023(2) Uani 0.527(9) 1 d . U P A 2 H13A H 1.0088 0.6467 0.5956 0.028 Uiso 0.527(9) 1 calc R . P A 2 C22 C 0.2781(5) 0.58041(15) -0.1018(3) 0.0272(9) Uani 1 1 d . . . . . C16 C 0.9976(17) 0.6607(7) 0.4769(11) 0.028(3) Uani 0.473(9) 1 d . U P A 1 H16 H 1.0158 0.6613 0.5584 0.033 Uiso 0.473(9) 1 calc R . P A 1 C16A C 0.9739(14) 0.6241(4) 0.3281(11) 0.018(2) Uani 0.527(9) 1 d . U P A 2 H16A H 0.9669 0.6027 0.2602 0.022 Uiso 0.527(9) 1 calc R . P A 2 C20 C 0.5477(5) 0.58101(15) 0.0004(3) 0.0278(9) Uani 1 1 d . . . . . C17 C 0.9699(15) 0.7057(6) 0.4045(11) 0.023(2) Uani 0.473(9) 1 d . U P A 1 C17A C 0.9901(19) 0.6048(5) 0.4419(11) 0.025(3) Uani 0.527(9) 1 d . U P A 2 C21 C 0.4454(5) 0.58988(15) -0.0982(3) 0.0295(9) Uani 1 1 d . . . . . H21 H 0.4915 0.6028 -0.1654 0.035 Uiso 1 1 calc R . . . . C18 C 0.9777(11) 0.7633(4) 0.4414(8) 0.037(2) Uani 0.473(9) 1 d . U P A 1 H18A H 1.0926 0.7748 0.4516 0.055 Uiso 0.473(9) 1 calc GR . P A 1 H18B H 0.9265 0.7672 0.5144 0.055 Uiso 0.473(9) 1 calc GR . P A 1 H18C H 0.9190 0.7857 0.3824 0.055 Uiso 0.473(9) 1 calc GR . P A 1 C18A C 1.0094(9) 0.5455(3) 0.4702(7) 0.036(2) Uani 0.527(9) 1 d . U P A 2 H18D H 1.0904 0.5295 0.4224 0.054 Uiso 0.527(9) 1 calc GR . P A 2 H18E H 0.9037 0.5272 0.4548 0.054 Uiso 0.527(9) 1 calc GR . P A 2 H18F H 1.0467 0.5413 0.5517 0.054 Uiso 0.527(9) 1 calc GR . P A 2 C25 C 0.7283(5) 0.59272(18) -0.0012(4) 0.0374(10) Uani 1 1 d . . . . . H25A H 0.7603 0.6199 0.0574 0.056 Uiso 1 1 calc GR . . . . H25B H 0.7513 0.6064 -0.0773 0.056 Uiso 1 1 calc GR . . . . H25C H 0.7909 0.5596 0.0152 0.056 Uiso 1 1 calc GR . . . . C26 C 0.1684(5) 0.59220(18) -0.2090(3) 0.0383(10) Uani 1 1 d . . . . . H26A H 0.0676 0.5708 -0.2082 0.057 Uiso 1 1 calc GR . . . . H26B H 0.2257 0.5828 -0.2771 0.057 Uiso 1 1 calc GR . . . . H26C H 0.1405 0.6306 -0.2113 0.057 Uiso 1 1 calc GR . . . . C27 C 0.2362(5) 0.52646(17) 0.2006(3) 0.0321(9) Uani 1 1 d . . . . . H27A H 0.1176 0.5225 0.1830 0.048 Uiso 1 1 calc GR . . . . H27B H 0.2567 0.5508 0.2664 0.048 Uiso 1 1 calc GR . . . . H27C H 0.2846 0.4911 0.2196 0.048 Uiso 1 1 calc GR . . . . C5 C 0.5186(5) 0.74475(17) 0.3862(4) 0.0380(9) Uani 1 1 d . U . . . C1 C 0.3997(5) 0.70532(17) 0.3555(3) 0.0353(8) Uani 1 1 d . U . . . H1 H 0.3085 0.6965 0.3979 0.042 Uiso 1 1 calc R . . . . C2 C 0.4376(6) 0.68146(19) 0.2530(4) 0.0449(9) Uani 1 1 d . U . . . H2 H 0.3767 0.6537 0.2133 0.054 Uiso 1 1 calc R . . . . C3 C 0.5795(6) 0.70511(19) 0.2186(4) 0.0536(11) Uani 1 1 d . U . . . H3 H 0.6349 0.6956 0.1527 0.064 Uiso 1 1 calc R . . . . C4 C 0.6260(6) 0.74484(18) 0.2967(4) 0.0502(10) Uani 1 1 d . U . . . H4 H 0.7162 0.7686 0.2914 0.060 Uiso 1 1 calc R . . . . C6 C 0.5188(6) 0.78334(19) 0.4849(4) 0.0523(12) Uani 1 1 d . U . . . H6A H 0.4426 0.7706 0.5400 0.078 Uiso 1 1 calc GR . . . . H6B H 0.4843 0.8190 0.4563 0.078 Uiso 1 1 calc GR . . . . H6C H 0.6296 0.7857 0.5231 0.078 Uiso 1 1 calc GR . . . . C11 C 0.6464(6) 0.64502(17) 0.6382(3) 0.0380(11) Uani 1 1 d . . . . . C10 C 0.4872(5) 0.64472(17) 0.5836(3) 0.0325(9) Uani 1 1 d . . . . . H10 H 0.4090 0.6729 0.5875 0.039 Uiso 1 1 calc R . . . . C9 C 0.4617(5) 0.59657(17) 0.5225(3) 0.0321(9) Uani 1 1 d . . . . . H9 H 0.3646 0.5867 0.4774 0.039 Uiso 1 1 calc R . . . . C8 C 0.6041(5) 0.56562(16) 0.5396(3) 0.0339(10) Uani 1 1 d . . . . . H8 H 0.6220 0.5310 0.5081 0.041 Uiso 1 1 calc R . . . . C7 C 0.7155(6) 0.59527(17) 0.6118(4) 0.0410(11) Uani 1 1 d . . . . . H7 H 0.8221 0.5834 0.6389 0.049 Uiso 1 1 calc R . . . . C12 C 0.7225(7) 0.68731(19) 0.7167(4) 0.0556(14) Uani 1 1 d . . . . . H12A H 0.8412 0.6813 0.7276 0.083 Uiso 1 1 calc GR . . . . H12B H 0.6750 0.6854 0.7913 0.083 Uiso 1 1 calc GR . . . . H12C H 0.7014 0.7230 0.6826 0.083 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.01519(10) 0.01674(10) 0.03678(11) 0.00490(8) 0.00132(7) 0.00066(7) As1 0.0266(2) 0.0217(2) 0.0301(2) 0.00233(17) -0.00371(16) 0.00074(16) C19 0.026(2) 0.0182(19) 0.0261(19) 0.0028(15) 0.0019(15) 0.0024(15) C14 0.029(6) 0.030(5) 0.021(6) 0.007(4) 0.005(5) 0.002(4) C14A 0.015(4) 0.026(5) 0.022(5) 0.002(4) 0.002(4) -0.006(3) C24 0.0239(19) 0.0200(19) 0.0252(19) 0.0010(16) 0.0027(15) 0.0034(15) C15 0.016(5) 0.029(5) 0.020(7) 0.010(4) 0.001(6) 0.004(4) C15A 0.018(5) 0.032(5) 0.024(6) 0.008(4) 0.000(4) 0.000(3) C23 0.023(2) 0.023(2) 0.033(2) 0.0023(17) 0.0024(16) 0.0017(15) C13 0.014(5) 0.030(4) 0.022(5) 0.006(4) -0.001(4) -0.001(3) C13A 0.010(4) 0.031(5) 0.029(5) 0.004(3) 0.000(4) -0.003(3) C22 0.037(2) 0.021(2) 0.0238(19) 0.0018(16) -0.0005(16) 0.0061(17) C16 0.024(5) 0.034(6) 0.025(6) 0.010(4) 0.002(4) -0.006(4) C16A 0.007(4) 0.024(4) 0.024(6) 0.003(4) 0.004(5) 0.004(3) C20 0.030(2) 0.019(2) 0.034(2) 0.0007(17) 0.0066(17) 0.0003(16) C17 0.017(5) 0.028(5) 0.023(6) 0.007(4) 0.003(5) -0.006(3) C17A 0.017(4) 0.030(4) 0.030(6) 0.007(3) 0.004(5) 0.002(3) C21 0.039(2) 0.022(2) 0.029(2) 0.0065(17) 0.0085(17) 0.0016(17) C18 0.041(5) 0.033(4) 0.037(5) -0.007(4) 0.008(4) -0.010(4) C18A 0.028(4) 0.031(4) 0.047(5) 0.010(3) -0.001(3) 0.005(3) C25 0.031(2) 0.036(2) 0.046(3) 0.006(2) 0.0112(19) -0.0074(19) C26 0.042(3) 0.037(3) 0.035(2) 0.007(2) -0.0025(19) 0.007(2) C27 0.032(2) 0.035(2) 0.030(2) 0.0042(18) 0.0073(17) -0.0012(18) C5 0.042(2) 0.0277(19) 0.0455(19) 0.0127(15) 0.0125(17) 0.0172(16) C1 0.0324(19) 0.037(2) 0.0364(19) 0.0135(16) 0.0051(15) 0.0181(15) C2 0.055(2) 0.042(2) 0.037(2) 0.0101(17) -0.0035(18) 0.0298(18) C3 0.074(3) 0.040(2) 0.051(2) 0.0219(18) 0.030(2) 0.035(2) C4 0.054(2) 0.025(2) 0.075(2) 0.0237(18) 0.034(2) 0.0215(17) C6 0.062(3) 0.033(3) 0.062(3) 0.001(2) 0.003(2) 0.019(2) C11 0.057(3) 0.028(2) 0.026(2) 0.0088(18) -0.0154(19) -0.017(2) C10 0.041(2) 0.033(2) 0.0228(19) 0.0105(17) 0.0006(17) -0.0035(19) C9 0.035(2) 0.036(2) 0.0240(19) 0.0053(18) -0.0029(17) -0.0144(19) C8 0.042(2) 0.022(2) 0.036(2) 0.0079(18) -0.0056(19) -0.0110(18) C7 0.049(3) 0.025(2) 0.045(3) 0.016(2) -0.024(2) -0.008(2) C12 0.086(4) 0.036(3) 0.040(3) 0.005(2) -0.025(3) -0.024(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' As As 0.0499 2.0058 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C14A Dy1 C15A 30.3(3) C14A Dy1 C16A 50.2(3) C14A Dy1 C5 95.3(3) C14A Dy1 C1 125.2(3) C14A Dy1 C2 128.1(3) C14A Dy1 C4 81.0(3) C14A Dy1 C10 118.0(2) C14A Dy1 C9 139.0(2) C15 Dy1 C1 162.6(3) C15A Dy1 C16A 30.9(3) C15A Dy1 C5 99.7(3) C15A Dy1 C1 122.7(3) C15A Dy1 C2 109.1(3) C15A Dy1 C4 73.8(3) C15A Dy1 C10 148.3(3) C15A Dy1 C9 160.7(3) C16 Dy1 C15 31.3(4) C16 Dy1 C5 114.7(4) C16 Dy1 C1 144.9(4) C16 Dy1 C2 146.4(3) C16 Dy1 C3 116.5(3) C16 Dy1 C4 101.4(3) C16 Dy1 C10 113.3(3) C16 Dy1 C9 124.7(3) C16A Dy1 C1 143.6(3) C16A Dy1 C2 117.8(3) C5 Dy1 C15 139.4(3) C5 Dy1 C16A 128.9(3) C5 Dy1 C1 30.20(13) C5 Dy1 C2 49.81(14) C5 Dy1 C10 78.50(13) C5 Dy1 C9 97.52(13) C2 Dy1 C15 137.3(3) C2 Dy1 C1 29.73(12) C3 Dy1 C14A 99.4(3) C3 Dy1 C15 113.5(3) C3 Dy1 C15A 79.5(3) C3 Dy1 C16A 94.1(3) C3 Dy1 C5 50.29(14) C3 Dy1 C1 49.48(13) C3 Dy1 C2 29.92(15) C3 Dy1 C4 29.78(15) C3 Dy1 C10 119.19(13) C3 Dy1 C9 118.65(15) C4 Dy1 C15 114.8(3) C4 Dy1 C16A 100.0(3) C4 Dy1 C5 30.46(12) C4 Dy1 C1 49.18(14) C4 Dy1 C2 48.93(16) C4 Dy1 C10 108.96(13) C4 Dy1 C9 125.09(13) C10 Dy1 C15 127.1(3) C10 Dy1 C16A 146.7(3) C10 Dy1 C1 69.71(12) C10 Dy1 C2 93.97(13) C9 Dy1 C15 120.1(3) C9 Dy1 C16A 133.5(3) C9 Dy1 C1 76.45(13) C9 Dy1 C2 88.73(14) C9 Dy1 C10 30.07(12) Dy1 As1 H1A 117.9(16) Dy1 As1 H1B 117.4(18) H1A As1 H1B 94(2) C19 As1 Dy1 122.58(11) C19 As1 H1A 100.8(16) C19 As1 H1B 98.8(18) C24 C19 As1 119.9(3) C24 C19 C20 120.0(3) C20 C19 As1 119.8(3) Dy1 C14 H14 118.3 C15 C14 Dy1 71.4(7) C15 C14 H14 125.3 C13 C14 Dy1 76.8(8) C13 C14 H14 125.3 C13 C14 C15 109.4(11) Dy1 C14A H14A 113.2 C15A C14A Dy1 74.9(6) C15A C14A H14A 126.5 C15A C14A C13A 107.1(9) C13A C14A Dy1 78.0(6) C13A C14A H14A 126.5 C19 C24 C27 121.6(3) C23 C24 C19 118.7(3) C23 C24 C27 119.7(3) Dy1 C15 H15 114.7 C14 C15 Dy1 78.5(8) C14 C15 H15 127.4 C14 C15 C16 105.3(10) C16 C15 Dy1 72.0(8) C16 C15 H15 127.4 Dy1 C15A H15A 115.5 C14A C15A Dy1 74.8(6) C14A C15A H15A 126.3 C14A C15A C16A 107.4(9) C16A C15A Dy1 75.7(6) C16A C15A H15A 126.3 C24 C23 H23 118.8 C22 C23 C24 122.3(3) C22 C23 H23 118.8 Dy1 C13 H13 119.8 C14 C13 Dy1 75.4(8) C14 C13 H13 125.1 C14 C13 C17 109.8(10) C17 C13 Dy1 71.3(7) C17 C13 H13 125.1 Dy1 C13A H13A 118.8 C14A C13A Dy1 71.9(6) C14A C13A H13A 125.0 C17A C13A Dy1 76.0(8) C17A C13A C14A 110.0(9) C17A C13A H13A 125.0 C23 C22 C26 121.2(4) C21 C22 C23 117.8(3) C21 C22 C26 121.0(3) Dy1 C16 H16 112.3 C15 C16 Dy1 76.6(8) C15 C16 H16 126.4 C17 C16 Dy1 77.4(7) C17 C16 C15 107.3(10) C17 C16 H16 126.4 Dy1 C16A H16A 115.2 C15A C16A Dy1 73.5(6) C15A C16A H16A 126.2 C17A C16A Dy1 77.4(7) C17A C16A C15A 107.7(9) C17A C16A H16A 126.2 C19 C20 C25 121.6(3) C21 C20 C19 119.2(3) C21 C20 C25 119.3(3) C13 C17 Dy1 79.6(7) C13 C17 C16 108.3(10) C13 C17 C18 125.5(10) C16 C17 Dy1 72.2(7) C16 C17 C18 125.9(11) C18 C17 Dy1 119.5(8) C13A C17A Dy1 75.2(7) C13A C17A C16A 107.7(9) C13A C17A C18A 129.7(10) C16A C17A Dy1 72.8(6) C16A C17A C18A 122.5(10) C18A C17A Dy1 121.0(8) C22 C21 C20 122.0(3) C22 C21 H21 119.0 C20 C21 H21 119.0 C17 C18 H18A 109.5 C17 C18 H18B 109.5 C17 C18 H18C 109.5 H18A C18 H18B 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C17A C18A H18D 109.5 C17A C18A H18E 109.5 C17A C18A H18F 109.5 H18D C18A H18E 109.5 H18D C18A H18F 109.5 H18E C18A H18F 109.5 C20 C25 H25A 109.5 C20 C25 H25B 109.5 C20 C25 H25C 109.5 H25A C25 H25B 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C22 C26 H26A 109.5 C22 C26 H26B 109.5 C22 C26 H26C 109.5 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C24 C27 H27A 109.5 C24 C27 H27B 109.5 C24 C27 H27C 109.5 H27A C27 H27B 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C1 C5 Dy1 75.7(2) C1 C5 C4 105.7(4) C1 C5 C6 126.9(4) C4 C5 Dy1 74.7(2) C4 C5 C6 127.0(5) C6 C5 Dy1 120.6(3) Dy1 C1 H1 117.3 C5 C1 Dy1 74.1(2) C5 C1 H1 125.7 C2 C1 Dy1 74.9(2) C2 C1 C5 108.7(4) C2 C1 H1 125.7 Dy1 C2 H2 117.3 C1 C2 Dy1 75.4(2) C1 C2 H2 125.8 C3 C2 Dy1 73.5(3) C3 C2 C1 108.3(5) C3 C2 H2 125.8 Dy1 C3 H3 113.7 C2 C3 Dy1 76.6(2) C2 C3 H3 126.1 C4 C3 Dy1 76.0(3) C4 C3 C2 107.9(4) C4 C3 H3 126.1 Dy1 C4 H4 117.5 C5 C4 Dy1 74.8(2) C5 C4 H4 125.3 C3 C4 Dy1 74.2(3) C3 C4 C5 109.4(5) C3 C4 H4 125.3 C5 C6 H6A 109.5 C5 C6 H6B 109.5 C5 C6 H6C 109.5 H6A C6 H6B 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C10 C11 Dy1 73.9(2) C10 C11 C12 127.5(4) C7 C11 Dy1 75.9(2) C7 C11 C10 105.7(4) C7 C11 C12 126.6(4) C12 C11 Dy1 119.4(3) Dy1 C10 H10 115.7 C11 C10 Dy1 76.1(2) C11 C10 H10 125.3 C9 C10 Dy1 74.8(2) C9 C10 C11 109.4(4) C9 C10 H10 125.3 Dy1 C9 H9 114.9 C10 C9 Dy1 75.1(2) C10 C9 H9 126.1 C8 C9 Dy1 76.2(2) C8 C9 C10 107.9(4) C8 C9 H9 126.1 Dy1 C8 H8 115.9 C9 C8 Dy1 73.9(2) C9 C8 H8 126.5 C9 C8 C7 107.1(4) C7 C8 Dy1 76.0(2) C7 C8 H8 126.5 Dy1 C7 H7 118.0 C11 C7 Dy1 74.4(2) C11 C7 H7 125.1 C8 C7 Dy1 74.3(2) C8 C7 C11 109.9(4) C8 C7 H7 125.1 C11 C12 H12A 109.5 C11 C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Dy1 C14A 2.672(10) Dy1 C15 2.704(15) Dy1 C15A 2.672(12) Dy1 C16 2.644(14) Dy1 C16A 2.701(12) Dy1 C5 2.688(4) Dy1 C1 2.709(4) Dy1 C2 2.703(4) Dy1 C3 2.665(4) Dy1 C4 2.687(4) Dy1 C10 2.696(4) Dy1 C9 2.692(4) As1 H1A 1.43(4) As1 H1B 1.41(5) As1 C19 1.952(4) C19 C24 1.397(5) C19 C20 1.408(5) C14 H14 0.9500 C14 C15 1.433(13) C14 C13 1.349(16) C14A H14A 0.9500 C14A C15A 1.398(13) C14A C13A 1.410(13) C24 C23 1.392(5) C24 C27 1.510(5) C15 H15 0.9500 C15 C16 1.445(17) C15A H15A 0.9500 C15A C16A 1.431(15) C23 H23 0.9500 C23 C22 1.389(5) C13 H13 0.9500 C13 C17 1.389(15) C13A H13A 0.9500 C13A C17A 1.369(14) C22 C21 1.385(5) C22 C26 1.510(5) C16 H16 0.9500 C16 C17 1.406(14) C16A H16A 0.9500 C16A C17A 1.406(12) C20 C21 1.386(5) C20 C25 1.506(5) C17 C18 1.493(17) C17A C18A 1.512(14) C21 H21 0.9500 C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 C18A H18D 0.9800 C18A H18E 0.9800 C18A H18F 0.9800 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C5 C1 1.406(6) C5 C4 1.412(6) C5 C6 1.496(6) C1 H1 0.9500 C1 C2 1.388(6) C2 H2 0.9500 C2 C3 1.386(7) C3 H3 0.9500 C3 C4 1.375(7) C4 H4 0.9500 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C11 C10 1.404(6) C11 C7 1.401(6) C11 C12 1.496(6) C10 H10 0.9500 C10 C9 1.398(6) C9 H9 0.9500 C9 C8 1.396(6) C8 H8 0.9500 C8 C7 1.401(5) C7 H7 0.9500 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 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 Dy1 C14 C15 C16 -67.6(9) Dy1 C14 C13 C17 63.6(9) Dy1 C14A C15A C16A -69.3(8) Dy1 C14A C13A C17A 67.0(9) Dy1 C15 C16 C17 -72.0(9) Dy1 C15A C16A C17A -70.5(8) Dy1 C13 C17 C16 67.2(8) Dy1 C13 C17 C18 -118.9(11) Dy1 C13A C17A C16A 66.0(8) Dy1 C13A C17A C18A -118.2(14) Dy1 C16 C17 C13 -72.2(9) Dy1 C16 C17 C18 113.9(11) Dy1 C16A C17A C13A -67.7(9) Dy1 C16A C17A C18A 116.2(12) Dy1 C5 C1 C2 -67.5(3) Dy1 C5 C4 C3 66.8(3) Dy1 C1 C2 C3 -66.7(3) Dy1 C2 C3 C4 -70.2(3) Dy1 C3 C4 C5 -67.2(3) Dy1 C11 C10 C9 68.1(3) Dy1 C11 C7 C8 -66.5(3) Dy1 C10 C9 C8 69.9(3) Dy1 C9 C8 C7 69.4(3) Dy1 C8 C7 C11 66.5(3) As1 C19 C24 C23 172.9(3) As1 C19 C24 C27 -7.6(5) As1 C19 C20 C21 -173.7(3) As1 C19 C20 C25 7.3(5) C19 C24 C23 C22 0.0(6) C19 C20 C21 C22 1.6(6) C14 C15 C16 Dy1 72.2(9) C14 C15 C16 C17 0.2(14) C14 C13 C17 Dy1 -66.2(10) C14 C13 C17 C16 1.0(15) C14 C13 C17 C18 174.9(12) C14A C15A C16A Dy1 68.7(7) C14A C15A C16A C17A -1.9(12) C14A C13A C17A Dy1 -64.4(7) C14A C13A C17A C16A 1.6(13) C14A C13A C17A C18A 177.4(12) C24 C19 C20 C21 -0.2(6) C24 C19 C20 C25 -179.2(4) C24 C23 C22 C21 1.3(6) C24 C23 C22 C26 -178.7(4) C15 C14 C13 Dy1 -64.5(9) C15 C14 C13 C17 -0.9(15) C15 C16 C17 Dy1 71.5(9) C15 C16 C17 C13 -0.7(14) C15 C16 C17 C18 -174.6(11) C15A C14A C13A Dy1 -69.9(7) C15A C14A C13A C17A -2.8(12) C15A C16A C17A Dy1 67.8(7) C15A C16A C17A C13A 0.1(13) C15A C16A C17A C18A -176.0(11) C23 C22 C21 C20 -2.2(6) C13 C14 C15 Dy1 68.0(11) C13 C14 C15 C16 0.4(15) C13A C14A C15A Dy1 72.1(7) C13A C14A C15A C16A 2.8(11) C20 C19 C24 C23 -0.6(5) C20 C19 C24 C27 178.9(3) C25 C20 C21 C22 -179.3(4) C26 C22 C21 C20 177.9(4) C27 C24 C23 C22 -179.4(4) C5 C1 C2 Dy1 67.0(3) C5 C1 C2 C3 0.3(5) C1 C5 C4 Dy1 -70.0(3) C1 C5 C4 C3 -3.2(5) C1 C2 C3 Dy1 67.9(3) C1 C2 C3 C4 -2.3(5) C2 C3 C4 Dy1 70.6(3) C2 C3 C4 C5 3.5(5) C4 C5 C1 Dy1 69.3(3) C4 C5 C1 C2 1.8(4) C6 C5 C1 Dy1 -117.8(4) C6 C5 C1 C2 174.7(4) C6 C5 C4 Dy1 117.1(4) C6 C5 C4 C3 -176.1(4) C11 C10 C9 Dy1 -68.9(3) C11 C10 C9 C8 0.9(4) C10 C11 C7 Dy1 68.4(3) C10 C11 C7 C8 1.9(5) C10 C9 C8 Dy1 -69.1(3) C10 C9 C8 C7 0.3(4) C9 C8 C7 Dy1 -67.9(3) C9 C8 C7 C11 -1.4(5) C7 C11 C10 Dy1 -69.8(3) C7 C11 C10 C9 -1.7(5) C12 C11 C10 Dy1 115.0(4) C12 C11 C10 C9 -176.9(4) C12 C11 C7 Dy1 -116.3(4) C12 C11 C7 C8 177.2(4)