#------------------------------------------------------------------------------ #$Date: 2024-10-25 03:07:12 +0300 (Fri, 25 Oct 2024) $ #$Revision: 295617 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572944.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_1572944 loop_ _publ_author_name 'Repoll\'es, Ana' 'Pallar\'es, Mar\'ia Carmen' 'Aguil\`a, David' 'Roubeau, Olivier' 'Velasco, Veronica' 'Gella, Diego' 'BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA' 'Martinez Perez, Maria Jose' 'Sese, Javier' 'Drung, Dietmar' 'Mart\'inez, Jes\'us Ignacio' 'Schurig, Thomas' 'Le Guennic, Boris' 'Lostao, Anabel' 'Aromi, Guillem' 'Luis, Fernando' _publ_section_title ; Asymmetric [Dy2] molecules deposited into micro-SQUID susceptometers: in-situ characterization of their magnetic integrity ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR03484H _journal_year 2024 _chemical_formula_moiety 'C50 H31 Dy La N5 O19, C5 H6 N, 4.75(C5 H5 N)' _chemical_formula_sum 'C78.75 H60.75 Dy La N10.75 O19' _chemical_formula_weight 1763.05 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-11-26 deposited with the CCDC. 2024-10-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.083(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.533(4) _cell_length_b 15.8767(13) _cell_length_c 32.939(4) _cell_measurement_reflns_used 2685 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.93 _cell_measurement_theta_min 2.56 _cell_volume 7599(2) _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET) (compiled Feb 28 2008,12:10:31) ; _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET) (compiled Feb 28 2008,12:10:31) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET) (compiled Feb 28 2008,12:10:31) ; _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 16.3990 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Oxford Diffraction Excalibur S' _diffrn_measurement_method '/p and w/ scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1590 _diffrn_reflns_av_unetI/netI 0.1282 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 30364 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 19.780 _diffrn_reflns_theta_max 19.782 _diffrn_reflns_theta_min 2.566 _exptl_absorpt_coefficient_mu 1.662 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.70 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET) (compiled Feb 28 2008,12:10:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.541 _exptl_crystal_description lath _exptl_crystal_F_000 3527 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.862 _refine_diff_density_min -0.789 _refine_diff_density_rms 0.128 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 937 _refine_ls_number_reflns 6864 _refine_ls_number_restraints 359 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.1160 _refine_ls_R_factor_gt 0.0611 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+17.5037P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1285 _refine_ls_wR_factor_ref 0.1535 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4336 _reflns_number_total 6864 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr03484h2.cif _cod_data_source_block LaDyNO3_vv92 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1572944 _shelx_shelxl_version_number 2018/3 _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 0.708 _shelx_estimated_absorpt_t_max 0.968 _shelx_res_file ; TITL vv92_a.res in P2(1)/n vv92_a_sq.res created by SHELXL-2018/3 at 00:51:08 on 05-May-2020 REM Old TITL vv92 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.158, Rweak 0.012, Alpha 0.102 REM 0.478 for 342 systematic absences, Orientation as input REM Formula found by SHELXT: C74 N5 O23 La Dy CELL 0.71073 14.533 15.8767 32.939 90.000 91.083 90.000 ZERR 4.000 0.004 0.0013 0.004 0.000 0.015 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O LA DY UNIT 330 258 46 76 4 4 TEMP -123 SIZE 0.23 0.05 0.02 REM data cut at 1.05 angstrom as Rint>40% REM solved with shelxt REM yellow lath REM SQUEEZED -4% wR2 -1% R1 REM 2 voids 457 cubic A 127 e each REM added 6 py per cell to formula L.S. 12 BOND $H ACTA 39.56 HTAB N1S O1 HTAb O19 N2S HTAB O19 N3S FMAP 2 PLAN 10 ISOR 0.01 C4 C6 C15 C16 C19 C20 C25 C26 C27 C28 C30 ISOR 0.01 C35 C38 C37 C24 C42 C43 C45 C48 SIMU 0.012 O7 N2 C10 C41 N1S > C25S DELU 0.003 O7 N2 C10 C41 N1S > C25S DFIX 0.9 O19 H19C O19 H19D DANG 1.45 H19C H19D DANG 2.0 H19C N2S H19D N3S ABIN WGHT 0.069900 17.503700 FVAR 0.14950 DY1 6 0.712026 0.488827 0.635906 11.00000 0.03846 0.02120 = 0.03177 -0.00239 -0.00553 0.00162 LA2 5 0.726331 0.322595 0.549727 11.00000 0.03405 0.01785 = 0.02992 -0.00541 -0.00575 0.00335 O1 4 0.831658 0.198709 0.554115 11.00000 0.04651 0.02299 = 0.04772 -0.00931 -0.00629 0.00263 O2 4 0.965233 0.134366 0.548134 11.00000 0.05601 0.03535 = 0.08790 -0.00866 -0.00337 0.02606 O3 4 0.792528 0.464153 0.575560 11.00000 0.04089 0.03341 = 0.03151 -0.01135 -0.00628 -0.00764 O4 4 0.767036 0.619631 0.606275 11.00000 0.03827 0.02116 = 0.04928 -0.00985 -0.00429 0.00232 O5 4 0.724056 0.769802 0.620014 11.00000 0.05237 0.03210 = 0.07937 -0.00188 0.01610 0.00846 O6 4 0.658244 0.222852 0.498409 11.00000 0.04188 0.02465 = 0.03181 -0.01520 -0.01157 -0.00033 O7 4 0.564641 0.184652 0.447715 11.00000 0.04726 0.05704 = 0.06103 -0.04875 -0.02738 0.01855 O8 4 0.614734 0.442074 0.578700 11.00000 0.02691 0.02314 = 0.02588 0.00013 -0.00151 0.00620 O9 4 0.588222 0.585515 0.629038 11.00000 0.03470 0.02282 = 0.02793 -0.00172 -0.00220 -0.00255 O10 4 0.551141 0.696458 0.681212 11.00000 0.05065 0.04843 = 0.07524 -0.03590 -0.00575 0.00852 O11 4 0.713594 0.568382 0.696357 11.00000 0.04619 0.01817 = 0.04113 -0.00153 -0.00390 0.00215 O12 4 0.775436 0.584431 0.758339 11.00000 0.09832 0.02144 = 0.04326 -0.01016 -0.01744 0.00747 O13 4 0.729799 0.336419 0.626651 11.00000 0.04312 0.01197 = 0.03350 -0.00575 -0.00846 0.00473 O14 4 0.648146 0.206222 0.585478 11.00000 0.04659 0.02318 = 0.03029 -0.00187 -0.00771 -0.01039 O15 4 0.621122 0.067311 0.545557 11.00000 0.06386 0.04067 = 0.03606 -0.00824 -0.00205 -0.00717 O16 4 0.744242 0.418203 0.484486 11.00000 0.06281 0.01942 = 0.03309 -0.00538 -0.00585 0.01422 O17 4 0.827521 0.309369 0.478246 11.00000 0.07052 0.07575 = 0.05940 -0.00949 -0.00375 0.01301 O18 4 0.831865 0.405949 0.432511 11.00000 0.10504 0.11383 = 0.03363 -0.00343 0.01556 -0.04324 O19 4 0.874494 0.500482 0.655643 11.00000 0.04693 0.03609 = 0.03750 -0.00105 -0.01106 0.01219 H19C 2 0.879980 0.549710 0.669047 11.00000 -1.50000 H19D 2 0.915802 0.464581 0.666399 11.00000 -1.50000 N1 3 0.905495 0.349443 0.554789 11.00000 0.04074 0.01159 = 0.04196 -0.00174 -0.01546 0.00657 N2 3 0.549699 0.345388 0.521275 11.00000 0.02915 0.00736 = 0.04385 0.00539 -0.00715 0.00215 N3 3 0.744063 0.406602 0.698669 11.00000 0.02524 0.02305 = 0.04004 0.00975 -0.00465 0.00166 N4 3 0.800484 0.378927 0.464719 11.00000 0.07565 0.04275 = 0.04447 -0.02041 -0.00744 -0.01715 N5 3 0.556957 0.419162 0.665693 11.00000 0.03642 0.03479 = 0.02705 -0.00734 0.00855 -0.00521 C1 1 0.918095 0.197819 0.550059 11.00000 0.02314 0.05790 = 0.04112 0.00034 -0.01058 -0.00196 C2 1 0.961634 0.285724 0.549509 11.00000 0.02925 0.03145 = 0.02811 0.01609 -0.00316 -0.00431 C3 1 1.052902 0.293991 0.541304 11.00000 0.04256 0.04427 = 0.05704 -0.01362 0.00212 0.02068 AFIX 43 H3A 2 1.090686 0.245911 0.537502 11.00000 -1.20000 AFIX 0 C4 1 1.088472 0.373940 0.538710 11.00000 0.03299 0.05650 = 0.05523 -0.00838 0.01696 0.00366 AFIX 43 H4A 2 1.151457 0.382964 0.532840 11.00000 -1.20000 AFIX 0 C5 1 1.029241 0.441062 0.544957 11.00000 0.03889 0.06135 = 0.05408 -0.00951 0.01202 0.00622 AFIX 43 H5A 2 1.051718 0.497127 0.543344 11.00000 -1.20000 AFIX 0 C6 1 0.939678 0.427238 0.553331 11.00000 0.02555 0.03913 = 0.03018 -0.00502 0.00733 0.00632 C7 1 0.872386 0.492539 0.565926 11.00000 0.03485 0.03349 = 0.02950 -0.01728 -0.00446 0.00281 C8 1 0.896747 0.576867 0.568035 11.00000 0.03939 0.04159 = 0.01982 -0.01855 0.01467 -0.00856 AFIX 43 H8A 2 0.954542 0.593922 0.557828 11.00000 -1.20000 AFIX 0 C9 1 0.835969 0.640738 0.585568 11.00000 0.03075 0.05206 = 0.03535 -0.00810 -0.00356 -0.01604 C10 1 0.856461 0.732890 0.581056 11.00000 0.05622 0.02139 = 0.02749 -0.01173 -0.01572 -0.01009 C11 1 0.930855 0.760969 0.558529 11.00000 0.03441 0.04347 = 0.07436 -0.01062 0.01887 -0.01658 AFIX 43 H11A 2 0.970349 0.721228 0.546156 11.00000 -1.20000 AFIX 0 C12 1 0.947279 0.845077 0.554147 11.00000 0.06744 0.03564 = 0.03820 -0.01305 0.00585 -0.02047 AFIX 43 H12A 2 0.998030 0.864203 0.538898 11.00000 -1.20000 AFIX 0 C13 1 0.888715 0.902209 0.572304 11.00000 0.10032 0.01726 = 0.06184 0.00071 -0.02330 -0.00491 AFIX 43 H13A 2 0.900361 0.960746 0.569348 11.00000 -1.20000 AFIX 0 C14 1 0.814812 0.877054 0.594308 11.00000 0.07748 0.03848 = 0.05834 -0.00034 -0.02498 0.01470 AFIX 43 H14A 2 0.775720 0.917357 0.606514 11.00000 -1.20000 AFIX 0 C15 1 0.797695 0.789912 0.598543 11.00000 0.04356 0.02786 = 0.04923 -0.00810 -0.00999 -0.00011 C16 1 0.584282 0.228513 0.476883 11.00000 0.02963 0.02559 = 0.03267 -0.00465 -0.00717 -0.00657 C17 1 0.518749 0.297567 0.490544 11.00000 0.01760 0.01592 = 0.03117 -0.01352 -0.00417 -0.00365 C18 1 0.438495 0.309584 0.470108 11.00000 0.03248 0.03488 = 0.02834 0.01016 -0.00161 -0.00313 AFIX 43 H18A 2 0.422244 0.276269 0.447112 11.00000 -1.20000 AFIX 0 C19 1 0.379833 0.373220 0.484104 11.00000 0.03356 0.03599 = 0.02729 0.01516 -0.00717 -0.00030 AFIX 43 H19A 2 0.321081 0.382197 0.471724 11.00000 -1.20000 AFIX 0 C20 1 0.409562 0.421967 0.516058 11.00000 0.03769 0.01360 = 0.03203 -0.00456 0.00402 0.00423 AFIX 43 H20A 2 0.371885 0.466338 0.525652 11.00000 -1.20000 AFIX 0 C21 1 0.493283 0.406885 0.534148 11.00000 0.02650 0.00993 = 0.02073 -0.00049 -0.00229 -0.00538 C22 1 0.532999 0.460229 0.568296 11.00000 0.01456 0.01758 = 0.02840 0.00918 0.00248 0.00631 C23 1 0.480149 0.521232 0.584413 11.00000 0.03129 0.04166 = 0.02942 -0.00519 -0.01745 0.00499 AFIX 43 H23A 2 0.418684 0.524955 0.574236 11.00000 -1.20000 AFIX 0 C24 1 0.506203 0.580579 0.614940 11.00000 0.03378 0.02371 = 0.03702 0.00427 0.00108 -0.00449 C25 1 0.444803 0.645483 0.631585 11.00000 0.02993 0.02653 = 0.03526 -0.01499 -0.00530 0.01150 C26 1 0.354966 0.655847 0.615656 11.00000 0.06730 0.07743 = 0.08671 -0.02396 -0.00639 0.01047 AFIX 43 H26A 2 0.336199 0.620741 0.593660 11.00000 -1.20000 AFIX 0 C27 1 0.292300 0.713625 0.629864 11.00000 0.07666 0.09495 = 0.09235 -0.03073 -0.02310 0.01242 AFIX 43 H27A 2 0.231428 0.718146 0.619060 11.00000 -1.20000 AFIX 0 C28 1 0.325518 0.765189 0.661521 11.00000 0.08544 0.07524 = 0.09745 -0.02340 -0.00277 0.00923 AFIX 43 H28A 2 0.285823 0.807709 0.671445 11.00000 -1.20000 AFIX 0 C29 1 0.405824 0.758644 0.677889 11.00000 0.05749 0.04844 = 0.07311 -0.04425 -0.00481 0.01139 AFIX 43 H29A 2 0.422861 0.793632 0.700187 11.00000 -1.20000 AFIX 0 C30 1 0.468239 0.700152 0.662972 11.00000 0.02976 0.02988 = 0.03373 -0.00599 -0.00108 0.00571 C31 1 0.748794 0.540915 0.730614 11.00000 0.06410 0.02388 = 0.04979 0.00084 -0.01885 0.00937 C32 1 0.758730 0.447794 0.733333 11.00000 0.03948 0.02189 = 0.02807 -0.01515 0.00138 0.00231 C33 1 0.778340 0.407453 0.769324 11.00000 0.06552 0.03007 = 0.01712 -0.01185 -0.00495 0.00115 AFIX 43 H33A 2 0.787267 0.438031 0.793875 11.00000 -1.20000 AFIX 0 C34 1 0.784670 0.319522 0.768442 11.00000 0.06233 0.03362 = 0.04185 0.01291 -0.00257 0.00390 AFIX 43 H34A 2 0.800502 0.288889 0.792344 11.00000 -1.20000 AFIX 0 C35 1 0.767418 0.277809 0.732039 11.00000 0.04736 0.01882 = 0.02767 -0.00745 -0.00358 0.00291 AFIX 43 H35A 2 0.769780 0.218039 0.731193 11.00000 -1.20000 AFIX 0 C36 1 0.747366 0.321353 0.697922 11.00000 0.03539 0.01561 = 0.02692 0.00373 -0.01217 0.00848 C37 1 0.727151 0.284094 0.657346 11.00000 0.02904 0.01197 = 0.03487 0.00502 -0.00696 0.00303 C38 1 0.697281 0.201762 0.654221 11.00000 0.03694 0.01580 = 0.03706 0.00602 -0.00183 0.00382 AFIX 43 H38A 2 0.703649 0.166753 0.677494 11.00000 -1.20000 AFIX 0 C39 1 0.657894 0.166292 0.618663 11.00000 0.04009 0.01103 = 0.03343 -0.00581 0.00854 -0.00133 C40 1 0.619688 0.077859 0.618328 11.00000 0.03044 0.03518 = 0.03968 0.00331 -0.00110 0.00464 C41 1 0.599438 0.038186 0.654874 11.00000 0.05810 0.03620 = 0.03529 -0.02153 -0.02573 -0.00057 AFIX 43 H41A 2 0.612210 0.066773 0.679683 11.00000 -1.20000 AFIX 0 C42 1 0.560855 -0.042507 0.656043 11.00000 0.05278 0.03669 = 0.05235 0.00732 -0.00619 -0.01875 AFIX 43 H42A 2 0.546243 -0.068681 0.681044 11.00000 -1.20000 AFIX 0 C43 1 0.545015 -0.082219 0.619643 11.00000 0.05238 0.03048 = 0.04639 0.00293 -0.00417 -0.00718 AFIX 43 H43A 2 0.519011 -0.137117 0.619608 11.00000 -1.20000 AFIX 0 C44 1 0.565285 -0.045646 0.583575 11.00000 0.02941 0.02343 = 0.05463 -0.01931 0.01238 0.00504 AFIX 43 H44A 2 0.553322 -0.075438 0.559026 11.00000 -1.20000 AFIX 0 C45 1 0.603855 0.035951 0.582017 11.00000 0.03188 0.02530 = 0.02778 -0.01584 -0.00989 0.01010 C46 1 0.520799 0.346777 0.651484 11.00000 0.03580 0.02508 = 0.03225 0.00666 -0.00137 -0.00139 AFIX 43 H46A 2 0.547678 0.320336 0.628713 11.00000 -1.20000 AFIX 0 C47 1 0.446538 0.310517 0.668994 11.00000 0.04123 0.04907 = 0.06324 -0.02251 0.02020 -0.00344 AFIX 43 H47A 2 0.424016 0.257869 0.659365 11.00000 -1.20000 AFIX 0 C48 1 0.405788 0.348866 0.699492 11.00000 0.06020 0.07859 = 0.07541 -0.00965 0.02058 -0.02398 AFIX 43 H48A 2 0.352027 0.324505 0.710512 11.00000 -1.20000 AFIX 0 C49 1 0.439632 0.424267 0.715967 11.00000 0.06557 0.09317 = 0.06757 -0.02581 0.03202 -0.00933 AFIX 43 H49A 2 0.410608 0.452417 0.737720 11.00000 -1.20000 AFIX 0 C50 1 0.520985 0.455732 0.697665 11.00000 0.06392 0.03782 = 0.04623 -0.01070 -0.02956 0.00095 AFIX 43 H50A 2 0.550014 0.504337 0.708814 11.00000 -1.20000 AFIX 0 N1S 3 0.756932 0.097779 0.463980 11.00000 0.09193 0.06041 = 0.07084 -0.00019 0.01373 0.03024 AFIX 43 H1SB 2 0.726748 0.138341 0.476147 11.00000 -1.20000 AFIX 0 C1S 1 0.819475 0.057751 0.483110 11.00000 0.07771 0.04839 = 0.05772 -0.00681 0.00743 0.00922 AFIX 43 H1SA 2 0.830494 0.070702 0.510937 11.00000 -1.20000 AFIX 0 C2S 1 0.869869 -0.000973 0.466161 11.00000 0.07201 0.05356 = 0.05594 0.00333 0.01013 0.01636 AFIX 43 H2SA 2 0.916441 -0.028005 0.482041 11.00000 -1.20000 AFIX 0 C3S 1 0.857994 -0.023452 0.428096 11.00000 0.07923 0.06805 = 0.05268 0.00244 0.01563 0.03706 AFIX 43 H3SA 2 0.894397 -0.066975 0.416831 11.00000 -1.20000 AFIX 0 C4S 1 0.791088 0.017496 0.404370 11.00000 0.10213 0.10176 = 0.06022 -0.00443 -0.00022 0.05475 AFIX 43 H4SA 2 0.782461 0.005626 0.376287 11.00000 -1.20000 AFIX 0 C5S 1 0.736513 0.078193 0.424841 11.00000 0.10021 0.09325 = 0.07288 0.00053 -0.00299 0.05869 AFIX 43 H5SA 2 0.686227 0.104677 0.411125 11.00000 -1.20000 AFIX 0 N2S 3 0.957726 0.654819 0.670351 11.00000 0.04833 0.06844 = 0.11322 -0.02249 0.00251 -0.01806 C6S 1 0.923180 0.702927 0.698624 11.00000 0.06940 0.07045 = 0.13073 -0.02688 0.01233 -0.01111 AFIX 43 H6SA 2 0.875417 0.680272 0.714616 11.00000 -1.20000 AFIX 0 C7S 1 1.023771 0.693066 0.650594 11.00000 0.05146 0.07599 = 0.11725 -0.01857 -0.00170 -0.02572 AFIX 43 H7SA 2 1.053512 0.660020 0.630693 11.00000 -1.20000 AFIX 0 C8S 1 1.055058 0.773007 0.654767 11.00000 0.05805 0.07664 = 0.13152 -0.02074 0.00283 -0.02741 AFIX 43 H8SA 2 1.101270 0.795196 0.637778 11.00000 -1.20000 AFIX 0 C9S 1 1.017854 0.818346 0.683705 11.00000 0.07234 0.07367 = 0.15046 -0.02428 0.00823 -0.01481 AFIX 43 H9SA 2 1.037406 0.874654 0.688430 11.00000 -1.20000 AFIX 0 C10S 1 0.951346 0.783542 0.706616 11.00000 0.07974 0.07189 = 0.14496 -0.03340 0.01698 -0.01198 AFIX 43 H10A 2 0.924598 0.814773 0.727980 11.00000 -1.20000 AFIX 66 N3S 3 1.027269 0.400487 0.647948 11.00000 0.15843 0.18657 = 0.14434 -0.04425 -0.04523 0.08309 C11S 1 1.108008 0.445899 0.642866 11.00000 0.16262 0.19646 = 0.14857 -0.04206 -0.04779 0.07623 AFIX 43 H11B 2 1.106212 0.505672 0.641787 11.00000 -1.20000 AFIX 65 C12S 1 1.191375 0.403854 0.639363 11.00000 0.15804 0.21182 = 0.14979 -0.04006 -0.04734 0.07605 AFIX 43 H12B 2 1.246556 0.434891 0.635889 11.00000 -1.20000 AFIX 65 C13S 1 1.194003 0.316398 0.640942 11.00000 0.16019 0.21153 = 0.15119 -0.04571 -0.04495 0.08834 AFIX 43 H13B 2 1.250980 0.287662 0.638547 11.00000 -1.20000 AFIX 65 C14S 1 1.113265 0.270985 0.646024 11.00000 0.16722 0.19450 = 0.15148 -0.03656 -0.03555 0.09206 AFIX 43 H14B 2 1.115061 0.211212 0.647103 11.00000 -1.20000 AFIX 65 C15S 1 1.029898 0.313028 0.649527 11.00000 0.16331 0.18821 = 0.15020 -0.03290 -0.03608 0.08652 AFIX 43 H15A 2 0.974717 0.281991 0.653001 11.00000 -1.20000 AFIX 0 N4S 3 0.728600 0.813013 0.482361 11.00000 0.06993 0.08731 = 0.06295 -0.01143 0.00402 0.01172 C16S 1 0.712793 0.772704 0.448527 11.00000 0.06650 0.07478 = 0.08462 -0.02988 0.00739 0.01198 AFIX 43 H16A 2 0.747721 0.723233 0.443738 11.00000 -1.20000 AFIX 0 C17S 1 0.653874 0.794660 0.421295 11.00000 0.06917 0.11259 = 0.09554 -0.06955 -0.01483 0.02237 AFIX 43 H17A 2 0.647667 0.765536 0.396198 11.00000 -1.20000 AFIX 0 C18S 1 0.601417 0.861103 0.430210 11.00000 0.07973 0.14198 = 0.09661 -0.07420 -0.03235 0.04857 AFIX 43 H18B 2 0.555368 0.878343 0.411115 11.00000 -1.20000 AFIX 0 C19S 1 0.611349 0.905410 0.465796 11.00000 0.07886 0.12119 = 0.08268 -0.06051 -0.01604 0.04056 AFIX 43 H19B 2 0.572988 0.952214 0.471518 11.00000 -1.20000 AFIX 0 C20S 1 0.675627 0.880861 0.491601 11.00000 0.06677 0.09341 = 0.06345 -0.03501 -0.00206 0.00918 AFIX 43 H20B 2 0.685174 0.910086 0.516493 11.00000 -1.20000 AFIX 66 N5S 3 0.546180 0.626203 0.778070 11.00000 0.13673 0.22398 = 0.14117 0.01930 0.02357 -0.03272 C21S 1 0.583258 0.592523 0.813730 11.00000 0.13168 0.23266 = 0.15082 0.02908 0.02482 -0.02796 AFIX 43 H21A 2 0.647714 0.595220 0.818923 11.00000 -1.20000 AFIX 65 C22S 1 0.526028 0.554896 0.841792 11.00000 0.14334 0.24475 = 0.15598 0.03999 0.02953 -0.02451 AFIX 43 H22A 2 0.551370 0.531877 0.866164 11.00000 -1.20000 AFIX 65 C23S 1 0.431720 0.550950 0.834194 11.00000 0.14190 0.24675 = 0.14989 0.04500 0.03515 -0.03104 AFIX 43 H23B 2 0.392606 0.525234 0.853374 11.00000 -1.20000 AFIX 65 C24S 1 0.394641 0.584631 0.798534 11.00000 0.14314 0.24412 = 0.14493 0.03620 0.03010 -0.03431 AFIX 43 H24A 2 0.330186 0.581933 0.793342 11.00000 -1.20000 AFIX 65 C25S 1 0.451870 0.622257 0.770472 11.00000 0.13705 0.22899 = 0.13825 0.03024 0.02443 -0.03470 AFIX 43 H25A 2 0.426528 0.645276 0.746100 11.00000 -1.20000 AFIX 0 HKLF 4 REM vv92_a.res in P2(1)/n REM wR2 = 0.1535, GooF = S = 1.010, Restrained GooF = 1.001 for all data REM R1 = 0.0611 for 4336 Fo > 4sig(Fo) and 0.1160 for all 6864 data REM 937 parameters refined using 359 restraints END WGHT 0.0697 17.5551 REM Highest difference peak 0.862, deepest hole -0.789, 1-sigma level 0.128 Q1 1 0.6239 0.4778 0.6446 11.00000 0.05 0.86 Q2 1 0.6973 0.0285 0.4106 11.00000 0.05 0.73 Q3 1 1.1986 0.3606 0.6324 11.00000 0.05 0.72 Q4 1 0.6617 0.8363 0.4085 11.00000 0.05 0.69 Q5 1 0.7075 0.4676 0.6715 11.00000 0.05 0.62 Q6 1 0.8109 0.3256 0.5472 11.00000 0.05 0.62 Q7 1 0.6858 0.0761 0.4492 11.00000 0.05 0.62 Q8 1 0.5801 0.5824 0.8043 11.00000 0.05 0.61 Q9 1 0.5910 0.5247 0.8385 11.00000 0.05 0.60 Q10 1 0.8014 0.4968 0.6413 11.00000 0.05 0.59 ; _shelx_res_checksum 20295 _shelx_hkl_file ; 0 0 -5 31.08 23.43 0 0 5 18.14 23.43 0 0 -5 -7.01 15.62 0 0 5 31.30 21.24 0 0 -6 32.47 24.23 0 0 6 76.45 21.18 0 0 6 80.46 25.30 0 0 -6 42.74 22.84 0 0 -7 -3.91 24.29 0 0 7 -28.94 24.13 0 0 7 -32.10 22.20 0 0 -7 36.27 28.19 0 0 -8 685.82 46.54 0 0 8 655.75 54.83 0 0 8 677.63 62.22 0 0 -8 659.44 39.64 0 0 -8 629.65 57.61 0 0 9 -0.64 25.95 0 0 -9 32.47 22.04 0 0 9 20.44 33.38 0 0 -9 -10.11 26.75 0 0 -9 -46.54 27.39 0 0 -10 7138.37 195.74 0 0 10 7026.94 182.58 0 0 -10 7176.94 139.84 0 0 11 111.91 43.92 0 0 -11 83.88 27.82 0 0 -11 26.00 41.08 0 0 12 1935.69 109.18 0 0 -12 1907.98 74.79 0 0 -12 1876.79 109.18 0 0 -13 -2.57 32.10 0 0 13 -27.71 25.46 0 0 -13 35.25 25.52 0 0 -14 605.09 69.97 0 0 14 629.97 63.55 0 0 -14 679.50 47.40 0 0 15 17.44 37.66 0 0 -15 -21.56 31.51 0 0 -15 -2.14 19.85 0 0 -16 341.68 34.93 0 0 -16 271.92 48.57 0 0 16 320.28 50.45 0 0 -17 -14.34 35.68 0 0 -17 -18.67 21.02 0 0 17 53.87 34.29 0 0 -18 108.01 46.70 0 0 -18 106.14 27.28 0 0 18 230.73 48.57 0 0 -19 61.73 39.64 0 0 -19 19.53 23.97 0 0 19 -23.38 33.65 0 0 -20 74.57 48.04 0 0 20 148.72 44.51 0 0 -20 86.98 27.71 0 0 21 33.60 36.97 0 0 -21 -20.06 20.60 0 0 -21 -24.66 37.45 0 0 -22 855.83 85.06 0 0 22 804.26 85.81 0 0 -22 909.00 58.90 0 0 -23 25.57 26.91 0 0 23 -86.93 36.64 0 0 -23 40.71 47.34 0 0 -24 64.03 28.89 0 0 24 186.91 52.00 0 0 -24 66.28 55.53 0 0 -25 -15.30 41.41 0 0 -25 39.27 27.87 0 0 25 81.85 48.57 0 0 -26 193.65 35.20 0 0 26 169.58 61.20 0 0 -26 23.22 47.88 0 0 -27 -78.32 47.45 0 0 -27 14.93 26.80 0 0 27 -12.46 42.32 0 0 -28 344.03 79.98 0 0 28 399.35 72.01 0 0 -29 63.55 54.41 0 0 29 103.67 52.53 0 0 -30 -16.90 46.59 0 0 30 34.34 53.34 0 0 -31 25.25 62.86 0 0 31 -2.25 47.61 0 -1 -4 729.84 27.39 0 -1 4 685.92 30.97 0 1 -4 779.22 26.75 0 1 -4 754.02 31.94 0 1 4 713.58 30.17 0 -1 4 751.08 25.46 0 1 -5 130.32 19.53 0 -1 5 181.03 20.38 0 1 -5 164.87 22.79 0 1 5 141.92 22.36 0 1 -5 189.32 30.55 0 1 5 200.82 31.19 0 -1 5 158.83 21.45 0 -1 5 132.35 24.45 0 -1 -5 164.34 30.76 0 -1 -5 185.26 22.79 0 -1 6 1939.86 63.45 0 -1 -6 1915.58 76.50 0 1 6 2010.37 67.94 0 1 6 1987.74 79.49 0 -1 6 1910.12 78.37 0 -1 -6 1860.85 66.12 0 1 -6 1937.62 73.29 0 1 -6 1907.23 61.09 0 -1 6 1895.57 61.09 0 1 -6 1985.23 62.27 0 1 -7 1685.76 65.80 0 1 -7 1608.30 87.89 0 1 7 1719.57 71.52 0 -1 -7 1702.50 80.73 0 -1 7 1539.18 60.34 0 -1 7 1677.41 86.88 0 -1 -7 1624.67 70.61 0 1 7 1530.73 75.75 0 -1 7 1645.53 64.41 0 1 -7 1630.02 60.34 0 -1 8 859.57 47.99 0 1 -8 872.25 47.66 0 1 8 946.98 62.96 0 -1 8 1000.91 78.80 0 1 -8 947.94 54.35 0 -1 8 789.22 49.06 0 1 8 783.82 65.00 0 -1 -8 962.28 70.94 0 -1 -8 861.76 58.36 0 1 -8 790.03 64.94 0 -1 -9 176.91 39.43 0 1 9 157.12 36.70 0 1 -9 110.90 44.24 0 1 -9 175.04 29.74 0 1 9 203.07 47.18 0 1 -9 193.92 35.04 0 -1 9 160.33 36.54 0 -1 9 138.71 32.63 0 -1 10 26.43 30.65 0 1 -10 -34.29 31.62 0 1 10 -25.57 27.07 0 -1 -10 -14.60 27.82 0 1 -10 25.84 26.85 0 1 -10 -3.48 24.18 0 -1 -11 2333.75 111.06 0 1 11 2149.89 121.33 0 1 -11 2160.32 129.14 0 1 -11 2404.05 93.62 0 -1 11 2340.28 103.46 0 -1 -12 2449.25 125.50 0 -1 12 1839.51 92.98 0 1 -12 1879.63 109.13 0 1 12 1764.50 109.08 0 1 -12 1912.15 84.36 0 1 -13 -0.96 36.06 0 -1 -13 20.17 38.52 0 1 -13 9.95 26.00 0 1 13 -27.82 32.10 0 -1 13 -2.19 25.62 0 1 -14 858.45 52.32 0 -1 -14 824.69 73.34 0 -1 14 760.55 59.22 0 1 -14 814.79 73.72 0 1 14 783.93 71.74 0 1 -15 1780.45 81.31 0 -1 -15 1569.67 97.31 0 -1 15 1613.86 94.10 0 1 -15 1593.10 112.13 0 1 15 1560.31 104.74 0 1 16 305.03 45.85 0 -1 16 443.80 53.28 0 -1 -16 447.65 57.72 0 1 -16 359.22 36.75 0 1 -16 415.98 64.68 0 1 -17 108.06 42.10 0 -1 -17 71.04 44.13 0 -1 17 67.24 37.93 0 1 17 -5.72 34.61 0 1 -17 71.42 28.99 0 -1 -18 621.30 46.01 0 1 -18 459.37 69.97 0 1 18 577.75 62.96 0 -1 18 599.58 65.48 0 1 -18 635.53 49.86 0 -1 -18 617.93 70.03 0 1 -19 418.98 66.01 0 -1 -19 390.95 38.46 0 -1 19 372.70 54.51 0 -1 -19 391.91 54.62 0 1 19 346.60 58.15 0 1 -19 473.54 43.12 0 1 -20 90.41 27.92 0 -1 -20 70.99 27.50 0 -1 20 75.59 38.20 0 -1 -20 46.33 41.35 0 1 -20 68.26 41.67 0 1 20 66.92 46.76 0 1 -21 158.83 30.01 0 -1 -21 229.82 32.10 0 1 -21 224.68 60.56 0 -1 21 98.70 39.48 0 -1 -21 265.77 57.35 0 1 21 157.76 43.92 0 -1 -22 47.72 46.01 0 1 22 214.25 56.60 0 -1 22 197.19 48.04 0 1 -22 94.85 53.23 0 1 -22 142.35 30.97 0 -1 -22 197.99 31.88 0 1 -23 82.28 48.20 0 1 -23 111.27 29.85 0 -1 -23 157.28 50.66 0 -1 23 178.14 51.89 0 1 23 172.26 55.15 0 -1 -23 169.53 32.53 0 1 -24 195.79 34.18 0 -1 -24 192.21 32.95 0 1 -24 176.43 65.75 0 -1 24 186.38 54.67 0 -1 -24 166.00 58.95 0 1 24 213.77 49.32 0 1 -25 253.94 37.82 0 1 25 254.48 64.68 0 -1 25 180.60 54.62 0 -1 -25 229.82 64.19 0 -1 -25 216.82 34.45 0 1 -25 173.70 65.43 0 1 -26 199.70 59.92 0 -1 -26 320.60 67.08 0 1 -26 317.82 41.99 0 1 26 421.76 80.24 0 -1 26 351.31 62.59 0 -1 -26 348.90 40.28 0 1 -27 105.17 63.23 0 1 -27 189.64 37.50 0 -1 27 131.81 49.97 0 -1 -27 113.95 54.78 0 1 27 102.39 52.21 0 -1 -27 203.39 34.40 0 1 -28 144.33 34.29 0 1 28 91.80 55.90 0 -1 -28 73.77 57.83 0 1 -28 90.09 64.73 0 -1 28 108.44 54.19 0 -1 29 208.58 62.91 0 -1 -29 274.27 72.22 0 1 29 200.07 66.50 0 1 -29 201.52 62.06 0 1 -30 85.91 63.82 0 -1 30 -71.95 43.28 0 -1 -30 -59.27 43.76 0 1 30 31.35 53.34 0 1 -31 31.30 63.93 0 1 31 79.49 53.34 0 -1 31 123.79 56.38 0 -1 -31 -13.32 45.95 0 -2 0 200.61 12.68 0 2 -1 65.37 14.44 0 -2 1 34.50 12.84 0 -2 -1 15.46 16.21 0 2 1 31.35 14.44 0 -2 -2 1213.98 44.24 0 2 -2 1416.51 54.19 0 -2 2 1374.52 44.67 0 2 -2 1267.64 45.79 0 2 2 1414.37 48.41 0 -2 2 1228.53 43.01 0 2 2 1356.92 48.84 0 -2 2 1255.97 47.66 0 -2 -2 1348.41 42.53 0 2 -2 1435.45 46.49 0 2 -3 474.19 21.34 0 2 3 536.62 38.09 0 2 -3 480.23 35.36 0 -2 3 429.62 20.33 0 -2 3 578.13 31.67 0 2 -3 535.92 39.43 0 -2 -3 510.67 36.22 0 -2 -3 541.97 35.63 0 2 -3 500.72 35.84 0 2 3 452.68 39.59 0 -2 3 524.04 39.75 0 -2 3 585.24 37.88 0 2 4 1235.16 60.13 0 2 -4 1196.86 39.11 0 2 -4 1101.00 53.98 0 -2 -4 1225.91 64.41 0 -2 4 1184.13 53.34 0 -2 -4 1221.58 58.31 0 -2 4 1022.36 54.03 0 2 4 1192.63 65.32 0 -2 4 1097.14 35.36 0 2 -4 1220.61 60.40 0 2 -4 1193.70 58.52 0 -2 4 1113.84 54.67 0 2 -5 274.75 18.67 0 2 -5 299.42 40.34 0 -2 -5 244.74 20.60 0 -2 -5 294.65 36.43 0 -2 5 229.92 34.61 0 -2 -5 330.39 41.51 0 2 5 231.05 39.16 0 2 5 278.45 21.51 0 2 -5 246.83 33.33 0 2 -5 274.33 31.30 0 2 5 307.76 39.91 0 2 -5 307.87 25.04 0 -2 5 274.97 30.01 0 -2 5 281.87 19.10 0 -2 5 260.04 32.85 0 2 6 262.99 25.25 0 -2 6 196.97 32.04 0 -2 -6 248.49 24.66 0 2 6 233.24 41.14 0 2 -6 201.14 40.44 0 -2 6 262.50 33.38 0 2 -6 265.02 27.55 0 2 -6 272.88 23.48 0 2 -6 266.57 34.99 0 2 -6 229.23 36.06 0 2 6 326.48 47.40 0 -2 -6 284.92 43.44 0 -2 6 221.37 21.67 0 -2 7 777.51 62.96 0 2 -7 845.82 43.12 0 -2 -7 759.43 45.42 0 2 7 749.58 66.76 0 2 -7 850.85 56.12 0 -2 -7 814.53 52.75 0 2 -7 903.33 73.72 0 2 7 764.67 57.24 0 2 -7 804.68 68.26 0 -2 7 783.18 52.53 0 2 7 767.40 46.17 0 -2 7 765.15 39.37 0 2 -8 1126.62 63.13 0 2 -8 1359.38 94.53 0 2 8 1372.65 66.01 0 -2 8 1271.54 56.97 0 2 8 1268.01 77.84 0 2 -8 1476.54 60.82 0 -2 8 1237.36 69.01 0 -2 -8 1251.27 63.07 0 -2 -9 59.59 30.44 0 2 -9 148.45 35.41 0 2 9 75.32 40.23 0 -2 9 147.17 29.42 0 2 9 117.53 32.53 0 -2 9 153.59 35.36 0 2 -9 110.04 28.89 0 2 -9 36.59 39.05 0 -2 -10 36.54 30.81 0 2 10 -10.81 24.66 0 -2 10 21.29 26.21 0 2 -10 3.16 28.19 0 2 10 31.35 36.75 0 2 -10 0.59 36.32 0 -2 10 0.59 26.43 0 2 -10 11.61 25.89 0 -2 11 296.69 39.48 0 -2 11 278.77 37.93 0 2 -11 261.22 36.75 0 2 11 287.59 41.78 0 -2 -11 286.04 42.37 0 2 -11 309.42 62.06 0 2 -11 256.08 38.25 0 2 -12 2.09 31.72 0 -2 -12 -34.08 26.80 0 2 12 63.61 42.58 0 -2 12 33.06 30.39 0 2 -12 -15.83 23.91 0 -2 12 3.16 28.30 0 2 -13 928.42 93.19 0 2 13 1020.32 91.85 0 2 -13 1043.27 66.28 0 -2 -13 1020.00 72.06 0 -2 13 997.00 64.78 0 2 -14 1252.66 70.99 0 -2 -14 1240.83 81.96 0 2 14 1238.21 88.48 0 -2 14 1322.09 77.30 0 2 -14 1138.02 80.83 0 -2 -15 61.47 37.18 0 2 15 172.68 48.20 0 -2 15 238.75 39.37 0 2 -15 188.20 34.29 0 2 -15 188.36 53.98 0 2 -16 27.98 28.99 0 2 16 47.45 43.01 0 2 -16 55.58 38.94 0 -2 -16 45.69 35.36 0 -2 16 -16.74 26.00 0 -2 -17 285.83 47.18 0 2 -17 299.04 39.91 0 2 17 290.32 53.07 0 -2 17 311.08 45.85 0 2 -17 298.72 62.27 0 -2 -18 1832.98 114.43 0 2 -18 1936.92 93.89 0 2 -18 1804.31 127.53 0 -2 18 2002.35 112.02 0 2 18 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19.69 32.69 0 2 -27 11.77 51.41 0 -2 27 45.74 46.01 0 2 28 235.97 71.52 0 2 -28 267.43 78.80 0 2 -28 230.09 42.64 0 -2 28 187.24 58.85 0 -2 -28 141.82 57.61 0 2 -29 8.72 55.21 0 -2 -29 -21.72 41.46 0 2 29 59.06 56.60 0 -2 29 -25.57 41.03 0 2 -30 413.42 88.80 0 -2 -30 576.42 94.26 0 -2 30 372.12 71.52 0 2 30 625.04 92.44 0 2 -31 -50.93 56.33 0 -2 -31 -33.65 47.56 0 2 31 173.70 72.49 0 -2 31 -7.76 40.60 0 -3 0 -14.02 11.72 0 -3 0 -19.47 11.13 0 3 0 2.30 22.90 0 3 0 27.18 16.42 0 -3 0 -17.44 9.84 0 -3 0 2.30 19.15 0 3 0 2.35 13.27 0 -3 -1 291.34 23.65 0 3 -1 248.22 38.57 0 -3 1 281.39 16.48 0 3 -1 279.94 23.54 0 3 -1 287.49 20.17 0 3 1 321.88 27.55 0 -3 1 289.79 21.40 0 -3 1 253.03 33.27 0 -3 -1 327.13 34.08 0 -3 -1 333.71 36.06 0 -3 1 279.03 16.85 0 3 -1 333.87 20.11 0 -3 2 682.82 38.78 0 3 -2 662.12 49.38 0 3 -2 668.06 38.14 0 -3 -2 690.15 37.66 0 3 2 652.81 44.45 0 3 -2 680.15 27.34 0 -3 2 645.27 24.07 0 3 2 652.33 41.89 0 -3 2 566.68 37.77 0 -3 -2 634.41 46.86 0 -3 2 680.47 52.80 0 -3 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32 0.94 0.00 8 1 32 -1.53 0.00 9 1 32 2.18 0.00 10 1 32 -0.61 0.00 11 1 32 -0.55 0.00 12 1 32 1.91 0.00 -12 2 32 0.19 0.00 -11 2 32 1.07 0.00 -10 2 32 1.12 0.00 -9 2 32 2.21 0.00 -8 2 32 -0.94 0.00 -7 2 32 -0.85 0.00 -6 2 32 -3.26 0.00 -5 2 32 3.93 0.00 -4 2 32 0.71 0.00 -3 2 32 -5.11 0.00 -2 2 32 0.43 0.00 -1 2 32 2.48 0.00 0 2 32 2.09 0.00 1 2 32 -0.62 0.00 2 2 32 -1.83 0.00 3 2 32 2.81 0.00 4 2 32 0.14 0.00 5 2 32 1.22 0.00 6 2 32 -2.71 0.00 7 2 32 -1.69 0.00 8 2 32 -1.94 0.00 9 2 32 1.77 0.00 10 2 32 -1.20 0.00 11 2 32 -1.53 0.00 12 2 32 -0.44 0.00 -12 3 32 0.46 0.00 -11 3 32 -1.74 0.00 -10 3 32 -1.30 0.00 -9 3 32 0.09 0.00 -8 3 32 -2.65 0.00 -7 3 32 -1.53 0.00 -6 3 32 -3.15 0.00 -5 3 32 2.71 0.00 -4 3 32 -0.36 0.00 -3 3 32 -2.12 0.00 -2 3 32 1.03 0.00 -1 3 32 -1.00 0.00 0 3 32 4.34 0.00 1 3 32 -0.83 0.00 2 3 32 -2.37 0.00 3 3 32 1.85 0.00 4 3 32 0.52 0.00 5 3 32 0.16 0.00 6 3 32 1.32 0.00 7 3 32 3.26 0.00 8 3 32 1.87 0.00 9 3 32 0.99 0.00 10 3 32 -0.87 0.00 11 3 32 1.10 0.00 12 3 32 -0.07 0.00 -12 4 32 1.81 0.00 -11 4 32 -0.10 0.00 -10 4 32 0.43 0.00 -9 4 32 2.03 0.00 -8 4 32 1.44 0.00 -7 4 32 0.89 0.00 -6 4 32 0.90 0.00 -5 4 32 5.24 0.00 -4 4 32 -1.05 0.00 -3 4 32 -1.40 0.00 -2 4 32 0.67 0.00 -1 4 32 -3.64 0.00 0 4 32 1.14 0.00 1 4 32 -3.77 0.00 2 4 32 0.02 0.00 3 4 32 2.49 0.00 4 4 32 0.26 0.00 5 4 32 -2.78 0.00 6 4 32 -1.84 0.00 7 4 32 -1.94 0.00 8 4 32 -2.03 0.00 9 4 32 -1.14 0.00 10 4 32 0.04 0.00 11 4 32 1.77 0.00 -12 5 32 -1.07 0.00 -11 5 32 -1.04 0.00 -10 5 32 0.91 0.00 -9 5 32 0.17 0.00 -8 5 32 -1.23 0.00 -7 5 32 -1.67 0.00 -6 5 32 0.73 0.00 -5 5 32 2.11 0.00 -4 5 32 -4.30 0.00 -3 5 32 -0.04 0.00 -2 5 32 4.13 0.00 -1 5 32 2.53 0.00 0 5 32 3.68 0.00 1 5 32 -0.88 0.00 2 5 32 -1.56 0.00 3 5 32 -1.84 0.00 4 5 32 0.23 0.00 5 5 32 2.75 0.00 6 5 32 1.83 0.00 7 5 32 1.20 0.00 8 5 32 0.63 0.00 9 5 32 -1.02 0.00 10 5 32 -1.25 0.00 11 5 32 -0.59 0.00 -11 6 32 1.00 0.00 -10 6 32 -1.42 0.00 -9 6 32 -2.27 0.00 -8 6 32 1.32 0.00 -7 6 32 0.31 0.00 -6 6 32 -0.56 0.00 -5 6 32 -0.56 0.00 -4 6 32 -2.29 0.00 -3 6 32 0.16 0.00 -2 6 32 -1.67 0.00 -1 6 32 -1.95 0.00 0 6 32 -2.79 0.00 1 6 32 -1.20 0.00 2 6 32 2.29 0.00 3 6 32 2.96 0.00 4 6 32 -2.00 0.00 5 6 32 -0.37 0.00 6 6 32 -0.64 0.00 7 6 32 -0.92 0.00 8 6 32 -0.16 0.00 9 6 32 3.02 0.00 10 6 32 0.70 0.00 11 6 32 0.28 0.00 -11 7 32 0.63 0.00 -10 7 32 0.36 0.00 -9 7 32 -0.41 0.00 -8 7 32 1.17 0.00 -7 7 32 0.12 0.00 -6 7 32 -0.88 0.00 -5 7 32 -0.09 0.00 -4 7 32 1.61 0.00 -3 7 32 0.26 0.00 -2 7 32 -0.76 0.00 -1 7 32 3.19 0.00 0 7 32 1.04 0.00 1 7 32 0.09 0.00 2 7 32 -1.22 0.00 3 7 32 -0.99 0.00 4 7 32 -0.77 0.00 5 7 32 1.14 0.00 6 7 32 -0.44 0.00 7 7 32 -0.57 0.00 8 7 32 -1.26 0.00 9 7 32 0.64 0.00 10 7 32 -1.76 0.00 -10 8 32 -0.64 0.00 -9 8 32 0.95 0.00 -8 8 32 -0.71 0.00 -7 8 32 -0.23 0.00 -6 8 32 2.07 0.00 -5 8 32 2.26 0.00 -4 8 32 1.86 0.00 -3 8 32 -0.73 0.00 -2 8 32 -1.09 0.00 -1 8 32 -1.86 0.00 0 8 32 -1.69 0.00 1 8 32 2.60 0.00 2 8 32 1.50 0.00 3 8 32 -0.94 0.00 4 8 32 1.94 0.00 5 8 32 -0.78 0.00 6 8 32 -0.17 0.00 7 8 32 0.97 0.00 8 8 32 -1.41 0.00 9 8 32 1.20 0.00 10 8 32 0.22 0.00 -9 9 32 1.96 0.00 -8 9 32 -1.27 0.00 -7 9 32 -0.73 0.00 -6 9 32 -2.39 0.00 -5 9 32 -1.33 0.00 -4 9 32 0.21 0.00 -3 9 32 -2.21 0.00 -2 9 32 0.19 0.00 -1 9 32 1.71 0.00 0 9 32 0.53 0.00 1 9 32 -0.78 0.00 2 9 32 0.28 0.00 3 9 32 -2.14 0.00 4 9 32 1.35 0.00 5 9 32 0.19 0.00 6 9 32 -0.48 0.00 7 9 32 -1.12 0.00 8 9 32 1.00 0.00 9 9 32 1.22 0.00 -9 10 32 1.88 0.00 -8 10 32 -0.41 0.00 -7 10 32 2.78 0.00 -6 10 32 0.06 0.00 -5 10 32 0.44 0.00 -4 10 32 0.37 0.00 -3 10 32 -1.11 0.00 -2 10 32 1.99 0.00 -1 10 32 0.31 0.00 0 10 32 -0.86 0.00 1 10 32 -0.34 0.00 2 10 32 1.69 0.00 3 10 32 -2.86 0.00 4 10 32 -1.25 0.00 5 10 32 1.05 0.00 6 10 32 2.22 0.00 7 10 32 0.01 0.00 8 10 32 -0.32 0.00 -8 11 32 -1.64 0.00 -7 11 32 -0.06 0.00 -6 11 32 -1.85 0.00 -5 11 32 0.03 0.00 -4 11 32 0.13 0.00 -3 11 32 -1.46 0.00 -2 11 32 0.62 0.00 -1 11 32 -0.18 0.00 0 11 32 -0.26 0.00 1 11 32 -0.40 0.00 2 11 32 3.76 0.00 3 11 32 -0.80 0.00 4 11 32 -1.41 0.00 5 11 32 1.18 0.00 6 11 32 -0.81 0.00 7 11 32 -1.93 0.00 -6 12 32 0.37 0.00 -5 12 32 1.46 0.00 -4 12 32 -0.23 0.00 -3 12 32 -0.21 0.00 -2 12 32 2.10 0.00 -1 12 32 -0.19 0.00 0 12 32 -0.82 0.00 1 12 32 -2.75 0.00 2 12 32 1.21 0.00 3 12 32 -0.51 0.00 4 12 32 -0.39 0.00 5 12 32 1.64 0.00 6 12 32 1.19 0.00 -4 13 32 -0.60 0.00 -3 13 32 -0.05 0.00 -2 13 32 0.48 0.00 -1 13 32 -0.47 0.00 0 13 32 1.49 0.00 1 13 32 -0.75 0.00 2 13 32 0.86 0.00 3 13 32 -0.88 0.00 4 13 32 0.15 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 250420) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.250 0.357 0.250 459 127 ' ' 2 0.250 0.484 0.750 459 127 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 0 1.900 -1 0 1 1.521 1 0 1 1.542 -1 1 1 1.990 0 1 1 1.424 1 1 1 2.006 0 0 2 1.237 -1 1 2 2.253 0 1 2 1.782 1 1 2 2.282 -1 0 3 2.304 1 0 3 2.346 0 1 3 2.256 0 0 4 2.474 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL vv92_a.res in P2(1)/n CELL 14.5330 15.8767 32.9390 90.00 91.08 90.00 SPGR P21/n # Solvent Accessible Volume = 918 # Electrons Found in S.A.V. = 253 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.839 0.480 0.202 ! 2.96 eA-3 C102 0.700 0.050 0.281 ! 2.94 eA-3 C103 0.635 0.925 0.289 ! 2.91 eA-3 C104 0.831 0.454 0.212 ! 2.67 eA-3 C105 0.135 0.582 0.734 ! 2.58 eA-3 C106 0.594 0.064 0.248 ! 2.35 eA-3 C107 0.952 0.390 0.219 ! 2.35 eA-3 C108 0.643 0.044 0.250 ! 2.33 eA-3 C109 0.549 0.953 0.259 ! 2.29 eA-3 C110 0.788 0.473 0.264 ! 2.27 eA-3 C111 0.939 0.531 0.258 ! 2.23 eA-3 C112 0.953 0.500 0.259 ! 2.13 eA-3 C113 0.873 0.496 0.266 ! 2.04 eA-3 C114 0.714 0.923 0.218 ! 2.04 eA-3 C115 0.717 0.030 0.255 ! 2.03 eA-3 C116 0.594 0.893 0.259 ! 1.96 eA-3 C117 0.574 0.881 0.300 ! 1.92 eA-3 C118 0.201 0.644 0.731 ! 1.91 eA-3 C119 0.643 0.937 0.316 ! 1.85 eA-3 C120 0.183 0.612 0.763 ! 1.85 eA-3 Q121 0.763 0.468 0.189 ! 1.81 eA-3 C122 0.610 0.965 0.265 ! 1.81 eA-3 Q123 0.962 0.412 0.261 ! 1.74 eA-3 C124 0.374 0.952 0.709 ! 1.68 eA-3 C125 0.288 0.150 0.721 ! 1.55 eA-3 C126 0.888 0.623 0.275 ! 1.52 eA-3 Q127 0.735 0.397 0.249 ! 1.51 eA-3 C128 0.517 0.993 0.759 ! 1.51 eA-3 Q129 0.740 0.482 0.223 ! 1.39 eA-3 C130 0.751 0.828 0.257 ! 1.38 eA-3 C131 0.153 0.637 0.794 ! 1.37 eA-3 Q132 0.750 0.339 0.278 ! 1.36 eA-3 Q133 0.751 0.092 0.329 ! 1.34 eA-3 Q134 0.722 0.449 0.345 ! 1.34 eA-3 Q135 0.800 0.531 0.087 ! 1.32 eA-3 C136 0.707 0.108 0.256 ! 1.31 eA-3 Q137 0.799 0.049 0.302 ! 1.30 eA-3 Q138 0.857 0.609 0.232 ! 1.29 eA-3 C139 0.765 0.453 0.306 ! 1.29 eA-3 Q140 0.792 0.402 0.330 ! 1.28 eA-3 C141 0.032 0.630 0.273 ! 1.28 eA-3 C142 0.706 0.885 0.315 ! 1.28 eA-3 Q143 0.658 0.773 0.227 ! 1.28 eA-3 C144 0.582 0.950 0.297 ! 1.22 eA-3 C145 0.830 0.313 0.244 ! 1.22 eA-3 C146 0.010 0.578 0.252 ! 1.21 eA-3 Q147 0.209 0.638 0.882 ! 1.20 eA-3 Q148 0.239 0.736 0.726 ! 1.19 eA-3 Q149 0.658 0.851 0.403 ! 1.17 eA-3 Q150 0.604 0.052 0.212 ! 1.17 eA-3 Q151 0.800 0.328 0.162 ! 1.17 eA-3 Q152 0.795 0.685 0.236 ! 1.16 eA-3 Q153 0.483 0.893 0.295 ! 1.15 eA-3 Q154 0.689 0.545 0.240 ! 1.15 eA-3 C155 0.513 0.060 0.226 ! 1.14 eA-3 Q156 0.747 0.817 0.296 ! 1.12 eA-3 Q157 0.790 0.890 0.189 ! 1.12 eA-3 C158 0.900 0.328 0.259 ! 1.11 eA-3 Q159 0.267 0.978 0.828 ! 1.11 eA-3 Q160 0.741 0.472 0.084 ! 1.09 eA-3 Q161 0.570 0.110 0.211 ! 1.08 eA-3 Q162 0.137 0.013 0.146 ! 1.08 eA-3 Q163 0.594 0.818 0.280 ! 1.08 eA-3 Q164 0.851 0.098 0.326 ! 1.08 eA-3 Q165 0.936 0.114 0.693 ! 1.08 eA-3 Q166 0.534 0.923 0.322 ! 1.07 eA-3 Q167 0.340 0.907 0.787 ! 1.06 eA-3 C168 0.827 0.672 0.258 ! 1.06 eA-3 C169 0.718 0.560 0.230 ! 1.06 eA-3 Q170 0.301 1.006 0.143 ! 1.05 eA-3 C171 0.245 0.783 0.747 ! 1.05 eA-3 Q172 0.370 0.593 0.121 ! 1.04 eA-3 Q173 0.784 0.845 0.290 ! 1.03 eA-3 Q174 0.094 0.969 0.336 ! 1.02 eA-3 Q175 0.496 0.171 0.266 ! 1.02 eA-3 Q176 0.738 0.367 0.141 ! 1.02 eA-3 Q177 0.414 0.536 0.818 ! 1.02 eA-3 Q178 1.005 0.381 0.697 ! 1.01 eA-3 Q179 0.401 0.055 0.249 ! 1.01 eA-3 Q180 0.333 0.885 0.800 ! 1.01 eA-3 Q181 0.751 0.338 0.151 ! 1.01 eA-3 Q182 0.295 0.662 0.820 ! 1.00 eA-3 Q183 0.695 0.184 0.203 ! 1.00 eA-3 Q184 0.668 0.435 0.306 ! 1.00 eA-3 Q185 0.616 0.935 0.361 ! 0.99 eA-3 C186 0.304 0.846 0.767 ! 0.99 eA-3 Q187 0.802 0.641 0.365 ! 0.98 eA-3 Q188 0.699 0.067 0.451 ! 0.98 eA-3 Q189 0.469 0.393 0.095 ! 0.97 eA-3 Q190 0.062 0.642 0.299 ! 0.97 eA-3 Q191 0.537 0.113 0.145 ! 0.95 eA-3 Q192 0.671 0.189 0.163 ! 0.95 eA-3 Q193 0.422 0.020 0.805 ! 0.94 eA-3 Q194 0.465 0.865 0.168 ! 0.94 eA-3 Q195 0.717 0.489 0.275 ! 0.94 eA-3 Q196 0.845 0.358 0.295 ! 0.93 eA-3 Q197 0.731 0.921 0.844 ! 0.93 eA-3 Q198 0.010 0.040 0.326 ! 0.93 eA-3 Q199 0.699 0.682 0.235 ! 0.93 eA-3 ) ; _shelx_fab_checksum 22751 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 0.71203(5) 0.48883(4) 0.63591(2) 0.0306(3) Uani 1 1 d . . . . . La2 La 0.72633(6) 0.32259(5) 0.54973(3) 0.0274(3) Uani 1 1 d . . . . . O1 O 0.8317(9) 0.1987(5) 0.5541(3) 0.039(3) Uani 1 1 d . . . . . O2 O 0.9652(8) 0.1344(7) 0.5481(4) 0.060(4) Uani 1 1 d . . . . . O3 O 0.7925(8) 0.4642(6) 0.5756(3) 0.035(3) Uani 1 1 d . . . . . O4 O 0.7670(8) 0.6196(5) 0.6063(3) 0.036(3) Uani 1 1 d . . . . . O5 O 0.7241(8) 0.7698(6) 0.6200(4) 0.054(3) Uani 1 1 d . . . . . O6 O 0.6582(7) 0.2229(5) 0.4984(3) 0.033(3) Uani 1 1 d . . . . . O7 O 0.5646(7) 0.1847(6) 0.4477(3) 0.055(3) Uani 1 1 d . . . . . O8 O 0.6147(7) 0.4421(5) 0.5787(3) 0.025(3) Uani 1 1 d . . . . . O9 O 0.5882(7) 0.5855(5) 0.6290(3) 0.029(3) Uani 1 1 d . . . . . O10 O 0.5511(8) 0.6965(6) 0.6812(4) 0.058(4) Uani 1 1 d . . . . . O11 O 0.7136(7) 0.5684(5) 0.6964(3) 0.035(3) Uani 1 1 d . . . . . O12 O 0.7754(9) 0.5844(6) 0.7583(3) 0.055(4) Uani 1 1 d . . . . . O13 O 0.7298(7) 0.3364(5) 0.6267(3) 0.030(3) Uani 1 1 d . . . . . O14 O 0.6481(7) 0.2062(5) 0.5855(3) 0.033(3) Uani 1 1 d . . . . . O15 O 0.6211(8) 0.0673(6) 0.5456(3) 0.047(3) Uani 1 1 d . . . . . O16 O 0.7442(8) 0.4182(6) 0.4845(3) 0.039(3) Uani 1 1 d . . . . . O17 O 0.8275(9) 0.3094(9) 0.4782(4) 0.069(4) Uani 1 1 d . . . . . O18 O 0.8319(10) 0.4059(9) 0.4325(4) 0.084(5) Uani 1 1 d . . . . . O19 O 0.8745(7) 0.5005(6) 0.6556(3) 0.040(3) Uani 1 1 d D . . . . H19C H 0.880(6) 0.550(3) 0.669(3) 0.060 Uiso 1 1 d D U . . . H19D H 0.916(5) 0.465(6) 0.666(2) 0.060 Uiso 1 1 d D U . . . N1 N 0.9055(9) 0.3494(7) 0.5548(4) 0.032(3) Uani 1 1 d . . . . . N2 N 0.5497(8) 0.3454(7) 0.5213(4) 0.027(3) Uani 1 1 d . . . . . N3 N 0.7441(8) 0.4066(7) 0.6987(4) 0.030(3) Uani 1 1 d . . . . . N4 N 0.8005(13) 0.3789(11) 0.4647(5) 0.054(5) Uani 1 1 d . . . . . N5 N 0.5570(9) 0.4192(8) 0.6657(4) 0.033(3) Uani 1 1 d . . . . . C1 C 0.9181(13) 0.1978(11) 0.5501(5) 0.041(5) Uani 1 1 d . . . . . C2 C 0.9616(12) 0.2857(10) 0.5495(4) 0.030(4) Uani 1 1 d . . . . . C3 C 1.0529(13) 0.2940(10) 0.5413(5) 0.048(5) Uani 1 1 d . . . . . H3A H 1.090686 0.245911 0.537502 0.058 Uiso 1 1 calc R U . . . C4 C 1.0885(12) 0.3739(11) 0.5387(5) 0.048(5) Uani 1 1 d . U . . . H4A H 1.151457 0.382964 0.532840 0.058 Uiso 1 1 calc R U . . . C5 C 1.0292(13) 0.4411(11) 0.5450(5) 0.051(5) Uani 1 1 d . . . . . H5A H 1.051718 0.497127 0.543344 0.062 Uiso 1 1 calc R U . . . C6 C 0.9397(12) 0.4272(10) 0.5533(5) 0.032(4) Uani 1 1 d . U . . . C7 C 0.8724(12) 0.4925(10) 0.5659(4) 0.033(4) Uani 1 1 d . . . . . C8 C 0.8967(11) 0.5769(9) 0.5680(4) 0.033(4) Uani 1 1 d . . . . . H8A H 0.954542 0.593922 0.557828 0.040 Uiso 1 1 calc R U . . . C9 C 0.8360(13) 0.6407(10) 0.5856(5) 0.039(5) Uani 1 1 d . . . . . C10 C 0.8565(13) 0.7329(9) 0.5811(5) 0.035(5) Uani 1 1 d . . . . . C11 C 0.9309(12) 0.7610(11) 0.5585(6) 0.051(5) Uani 1 1 d . . . . . H11A H 0.970349 0.721228 0.546156 0.061 Uiso 1 1 calc R U . . . C12 C 0.9473(13) 0.8451(11) 0.5541(5) 0.047(5) Uani 1 1 d . . . . . H12A H 0.998030 0.864203 0.538898 0.056 Uiso 1 1 calc R U . . . C13 C 0.8887(17) 0.9022(10) 0.5723(6) 0.060(6) Uani 1 1 d . . . . . H13A H 0.900361 0.960746 0.569348 0.072 Uiso 1 1 calc R U . . . C14 C 0.8148(15) 0.8771(11) 0.5943(6) 0.058(6) Uani 1 1 d . . . . . H14A H 0.775720 0.917357 0.606514 0.070 Uiso 1 1 calc R U . . . C15 C 0.7977(13) 0.7899(10) 0.5985(5) 0.040(5) Uani 1 1 d . U . . . C16 C 0.5843(11) 0.2285(9) 0.4769(5) 0.029(4) Uani 1 1 d . U . . . C17 C 0.5187(10) 0.2976(8) 0.4905(5) 0.022(4) Uani 1 1 d . . . . . C18 C 0.4385(11) 0.3096(9) 0.4701(5) 0.032(4) Uani 1 1 d . . . . . H18A H 0.422244 0.276269 0.447112 0.038 Uiso 1 1 calc R U . . . C19 C 0.3798(11) 0.3732(9) 0.4841(4) 0.032(4) Uani 1 1 d . U . . . H19A H 0.321081 0.382197 0.471724 0.039 Uiso 1 1 calc R U . . . C20 C 0.4096(11) 0.4220(8) 0.5161(4) 0.028(4) Uani 1 1 d . U . . . H20A H 0.371885 0.466338 0.525652 0.033 Uiso 1 1 calc R U . . . C21 C 0.4933(11) 0.4069(8) 0.5341(4) 0.019(4) Uani 1 1 d . . . . . C22 C 0.5330(11) 0.4602(8) 0.5683(4) 0.020(4) Uani 1 1 d . . . . . C23 C 0.4801(11) 0.5212(9) 0.5844(4) 0.034(4) Uani 1 1 d . . . . . H23A H 0.418684 0.524955 0.574236 0.041 Uiso 1 1 calc R U . . . C24 C 0.5062(12) 0.5806(9) 0.6149(5) 0.031(4) Uani 1 1 d . U . . . C25 C 0.4448(11) 0.6455(8) 0.6316(5) 0.031(4) Uani 1 1 d . U . . . C26 C 0.3550(14) 0.6558(12) 0.6157(6) 0.077(6) Uani 1 1 d . U . . . H26A H 0.336199 0.620741 0.593660 0.093 Uiso 1 1 calc R U . . . C27 C 0.2923(15) 0.7136(13) 0.6299(6) 0.088(7) Uani 1 1 d . U . . . H27A H 0.231428 0.718146 0.619060 0.106 Uiso 1 1 calc R U . . . C28 C 0.3255(17) 0.7652(13) 0.6615(7) 0.086(7) Uani 1 1 d . U . . . H28A H 0.285823 0.807709 0.671445 0.103 Uiso 1 1 calc R U . . . C29 C 0.4058(14) 0.7586(10) 0.6779(6) 0.060(6) Uani 1 1 d . . . . . H29A H 0.422861 0.793632 0.700187 0.072 Uiso 1 1 calc R U . . . C30 C 0.4682(12) 0.7002(9) 0.6630(5) 0.031(4) Uani 1 1 d . U . . . C31 C 0.7488(13) 0.5409(10) 0.7306(6) 0.046(5) Uani 1 1 d . . . . . C32 C 0.7587(11) 0.4478(9) 0.7333(5) 0.030(4) Uani 1 1 d . . . . . C33 C 0.7783(11) 0.4075(9) 0.7693(5) 0.038(5) Uani 1 1 d . . . . . H33A H 0.787267 0.438031 0.793875 0.045 Uiso 1 1 calc R U . . . C34 C 0.7847(11) 0.3195(10) 0.7684(5) 0.046(5) Uani 1 1 d . . . . . H34A H 0.800502 0.288889 0.792344 0.055 Uiso 1 1 calc R U . . . C35 C 0.7674(11) 0.2778(9) 0.7320(5) 0.031(4) Uani 1 1 d . U . . . H35A H 0.769780 0.218039 0.731193 0.038 Uiso 1 1 calc R U . . . C36 C 0.7474(10) 0.3214(9) 0.6979(4) 0.026(4) Uani 1 1 d . . . . . C37 C 0.7272(10) 0.2841(8) 0.6573(5) 0.025(4) Uani 1 1 d . U . . . C38 C 0.6973(10) 0.2018(8) 0.6542(5) 0.030(4) Uani 1 1 d . U . . . H38A H 0.703649 0.166753 0.677494 0.036 Uiso 1 1 calc R U . . . C39 C 0.6579(10) 0.1663(8) 0.6187(5) 0.028(4) Uani 1 1 d . . . . . C40 C 0.6197(11) 0.0779(9) 0.6183(5) 0.035(4) Uani 1 1 d . . . . . C41 C 0.5994(11) 0.0382(9) 0.6549(5) 0.044(5) Uani 1 1 d . . . . . H41A H 0.612210 0.066773 0.679683 0.052 Uiso 1 1 calc R U . . . C42 C 0.5609(11) -0.0425(10) 0.6560(5) 0.047(5) Uani 1 1 d . U . . . H42A H 0.546243 -0.068681 0.681044 0.057 Uiso 1 1 calc R U . . . C43 C 0.5450(12) -0.0822(10) 0.6196(5) 0.043(5) Uani 1 1 d . U . . . H43A H 0.519011 -0.137117 0.619608 0.052 Uiso 1 1 calc R U . . . C44 C 0.5653(10) -0.0456(9) 0.5836(5) 0.036(4) Uani 1 1 d . . . . . H44A H 0.553322 -0.075438 0.559026 0.043 Uiso 1 1 calc R U . . . C45 C 0.6039(10) 0.0360(9) 0.5820(5) 0.028(4) Uani 1 1 d . U . . . C46 C 0.5208(12) 0.3468(9) 0.6515(5) 0.031(4) Uani 1 1 d . . . . . H46A H 0.547678 0.320336 0.628713 0.037 Uiso 1 1 calc R U . . . C47 C 0.4465(13) 0.3105(11) 0.6690(6) 0.051(5) Uani 1 1 d . . . . . H47A H 0.424016 0.257869 0.659365 0.061 Uiso 1 1 calc R U . . . C48 C 0.4058(14) 0.3489(13) 0.6995(6) 0.071(6) Uani 1 1 d . U . . . H48A H 0.352027 0.324505 0.710512 0.085 Uiso 1 1 calc R U . . . C49 C 0.4396(15) 0.4243(13) 0.7160(6) 0.075(7) Uani 1 1 d . . . . . H49A H 0.410608 0.452417 0.737720 0.090 Uiso 1 1 calc R U . . . C50 C 0.5210(14) 0.4557(10) 0.6977(6) 0.050(5) Uani 1 1 d . . . . . H50A H 0.550014 0.504337 0.708814 0.060 Uiso 1 1 calc R U . . . N1S N 0.7569(12) 0.0978(9) 0.4640(5) 0.074(4) Uani 1 1 d . U . . . H1SB H 0.726748 0.138341 0.476147 0.089 Uiso 1 1 calc R U . . . C1S C 0.8195(14) 0.0578(10) 0.4831(6) 0.061(4) Uani 1 1 d . U . . . H1SA H 0.830494 0.070702 0.510937 0.073 Uiso 1 1 calc R U . . . C2S C 0.8699(13) -0.0010(10) 0.4662(5) 0.060(4) Uani 1 1 d . U . . . H2SA H 0.916441 -0.028005 0.482041 0.072 Uiso 1 1 calc R U . . . C3S C 0.8580(14) -0.0235(11) 0.4281(6) 0.066(4) Uani 1 1 d . U . . . H3SA H 0.894397 -0.066975 0.416831 0.080 Uiso 1 1 calc R U . . . C4S C 0.7911(15) 0.0175(12) 0.4044(6) 0.088(4) Uani 1 1 d . U . . . H4SA H 0.782461 0.005626 0.376287 0.106 Uiso 1 1 calc R U . . . C5S C 0.7365(16) 0.0782(12) 0.4248(6) 0.089(4) Uani 1 1 d . U . . . H5SA H 0.686227 0.104677 0.411125 0.107 Uiso 1 1 calc R U . . . N2S N 0.9577(11) 0.6548(9) 0.6704(5) 0.077(4) Uani 1 1 d D U . . . C6S C 0.9232(15) 0.7029(12) 0.6986(7) 0.090(4) Uani 1 1 d . U . . . H6SA H 0.875417 0.680272 0.714616 0.108 Uiso 1 1 calc R U . . . C7S C 1.0238(13) 0.6931(12) 0.6506(7) 0.082(4) Uani 1 1 d . U . . . H7SA H 1.053512 0.660020 0.630693 0.098 Uiso 1 1 calc R U . . . C8S C 1.0551(14) 0.7730(12) 0.6548(7) 0.089(5) Uani 1 1 d . U . . . H8SA H 1.101270 0.795196 0.637778 0.106 Uiso 1 1 calc R U . . . C9S C 1.0179(16) 0.8183(13) 0.6837(8) 0.099(5) Uani 1 1 d . U . . . H9SA H 1.037406 0.874654 0.688430 0.118 Uiso 1 1 calc R U . . . C10S C 0.9513(15) 0.7835(12) 0.7066(8) 0.099(5) Uani 1 1 d . U . . . H10A H 0.924598 0.814773 0.727980 0.118 Uiso 1 1 calc R U . . . N3S N 1.0273(12) 0.4005(13) 0.6479(5) 0.164(7) Uani 1 1 d DG U . . . C11S C 1.1080(17) 0.4459(9) 0.6429(5) 0.170(7) Uani 1 1 d G U . . . H11B H 1.106212 0.505672 0.641787 0.204 Uiso 1 1 calc R U . . . C12S C 1.1914(12) 0.4039(14) 0.6394(6) 0.174(7) Uani 1 1 d G U . . . H12B H 1.246556 0.434891 0.635889 0.209 Uiso 1 1 calc R U . . . C13S C 1.1940(12) 0.3164(15) 0.6409(5) 0.175(7) Uani 1 1 d G U . . . H13B H 1.250980 0.287662 0.638547 0.210 Uiso 1 1 calc R U . . . C14S C 1.1133(17) 0.2710(9) 0.6460(6) 0.172(7) Uani 1 1 d G U . . . H14B H 1.115061 0.211212 0.647103 0.206 Uiso 1 1 calc R U . . . C15S C 1.0299(12) 0.3130(13) 0.6495(6) 0.168(7) Uani 1 1 d G U . . . H15A H 0.974717 0.281991 0.653001 0.201 Uiso 1 1 calc R U . . . N4S N 0.7286(11) 0.8130(10) 0.4824(5) 0.073(4) Uani 1 1 d . U . . . C16S C 0.7128(14) 0.7727(12) 0.4485(7) 0.075(4) Uani 1 1 d . U . . . H16A H 0.747721 0.723233 0.443738 0.090 Uiso 1 1 calc R U . . . C17S C 0.6539(14) 0.7947(13) 0.4213(7) 0.093(5) Uani 1 1 d . U . . . H17A H 0.647667 0.765536 0.396198 0.111 Uiso 1 1 calc R U . . . C18S C 0.6014(15) 0.8611(14) 0.4302(7) 0.107(5) Uani 1 1 d . U . . . H18B H 0.555368 0.878343 0.411115 0.128 Uiso 1 1 calc R U . . . C19S C 0.6113(15) 0.9054(14) 0.4658(6) 0.094(5) Uani 1 1 d . U . . . H19B H 0.572988 0.952214 0.471518 0.113 Uiso 1 1 calc R U . . . C20S C 0.6756(14) 0.8809(12) 0.4916(6) 0.075(4) Uani 1 1 d . U . . . H20B H 0.685174 0.910086 0.516493 0.090 Uiso 1 1 calc R U . . . N5S N 0.5462(14) 0.6262(11) 0.7781(6) 0.167(6) Uani 1 1 d G U . . . C21S C 0.5833(10) 0.5925(13) 0.8137(7) 0.171(7) Uani 1 1 d G U . . . H21A H 0.647714 0.595220 0.818923 0.206 Uiso 1 1 calc R U . . . C22S C 0.5260(17) 0.5549(13) 0.8418(5) 0.181(7) Uani 1 1 d G U . . . H22A H 0.551370 0.531877 0.866164 0.217 Uiso 1 1 calc R U . . . C23S C 0.4317(15) 0.5510(12) 0.8342(6) 0.179(7) Uani 1 1 d G U . . . H23B H 0.392606 0.525234 0.853374 0.215 Uiso 1 1 calc R U . . . C24S C 0.3946(10) 0.5846(14) 0.7985(7) 0.177(7) Uani 1 1 d G U . . . H24A H 0.330186 0.581933 0.793342 0.212 Uiso 1 1 calc R U . . . C25S C 0.4519(15) 0.6223(12) 0.7705(5) 0.168(7) Uani 1 1 d G U . . . H25A H 0.426528 0.645276 0.746100 0.201 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 0.0385(6) 0.0212(4) 0.0318(5) -0.0024(4) -0.0055(4) 0.0016(4) La2 0.0340(7) 0.0178(5) 0.0299(6) -0.0054(4) -0.0058(5) 0.0034(4) O1 0.047(9) 0.023(6) 0.048(8) -0.009(5) -0.006(7) 0.003(6) O2 0.056(9) 0.035(7) 0.088(10) -0.009(7) -0.003(8) 0.026(7) O3 0.041(8) 0.033(6) 0.032(7) -0.011(5) -0.006(6) -0.008(6) O4 0.038(8) 0.021(6) 0.049(8) -0.010(5) -0.004(7) 0.002(5) O5 0.052(9) 0.032(6) 0.079(9) -0.002(6) 0.016(8) 0.008(6) O6 0.042(8) 0.025(6) 0.032(7) -0.015(5) -0.012(6) 0.000(5) O7 0.047(8) 0.057(7) 0.061(8) -0.049(7) -0.027(7) 0.019(6) O8 0.027(8) 0.023(5) 0.026(6) 0.000(5) -0.002(6) 0.006(5) O9 0.035(8) 0.023(5) 0.028(6) -0.002(5) -0.002(6) -0.003(5) O10 0.051(9) 0.048(7) 0.075(9) -0.036(7) -0.006(8) 0.009(6) O11 0.046(8) 0.018(6) 0.041(7) -0.002(5) -0.004(6) 0.002(5) O12 0.098(11) 0.021(6) 0.043(8) -0.010(6) -0.017(8) 0.007(6) O13 0.043(7) 0.012(5) 0.033(7) -0.006(5) -0.008(6) 0.005(5) O14 0.047(8) 0.023(6) 0.030(7) -0.002(6) -0.008(6) -0.010(5) O15 0.064(9) 0.041(7) 0.036(8) -0.008(6) -0.002(7) -0.007(6) O16 0.063(9) 0.019(6) 0.033(7) -0.005(5) -0.006(7) 0.014(6) O17 0.071(10) 0.076(10) 0.059(9) -0.009(8) -0.004(8) 0.013(8) O18 0.105(13) 0.114(12) 0.034(8) -0.003(8) 0.016(9) -0.043(9) O19 0.047(8) 0.036(6) 0.037(7) -0.001(5) -0.011(6) 0.012(6) N1 0.041(10) 0.012(7) 0.042(9) -0.002(6) -0.015(7) 0.007(7) N2 0.029(9) 0.007(7) 0.044(9) 0.005(7) -0.007(8) 0.002(7) N3 0.025(9) 0.023(8) 0.040(10) 0.010(8) -0.005(7) 0.002(6) N4 0.076(15) 0.043(12) 0.044(13) -0.020(11) -0.007(11) -0.017(11) N5 0.036(9) 0.035(9) 0.027(9) -0.007(7) 0.009(8) -0.005(7) C1 0.023(13) 0.058(15) 0.041(12) 0.000(10) -0.011(10) -0.002(11) C2 0.029(13) 0.031(11) 0.028(10) 0.016(8) -0.003(9) -0.004(10) C3 0.043(15) 0.044(12) 0.057(13) -0.014(10) 0.002(11) 0.021(10) C4 0.033(8) 0.057(8) 0.055(9) -0.008(7) 0.017(7) 0.004(8) C5 0.039(14) 0.061(12) 0.054(13) -0.010(10) 0.012(11) 0.006(11) C6 0.026(8) 0.039(8) 0.030(8) -0.005(7) 0.007(7) 0.006(7) C7 0.035(12) 0.033(11) 0.030(10) -0.017(9) -0.004(9) 0.003(10) C8 0.039(12) 0.042(11) 0.020(10) -0.019(8) 0.015(9) -0.009(9) C9 0.031(13) 0.052(13) 0.035(12) -0.008(10) -0.004(10) -0.016(10) C10 0.056(14) 0.021(10) 0.027(10) -0.012(8) -0.016(10) -0.010(10) C11 0.034(13) 0.043(13) 0.074(15) -0.011(10) 0.019(12) -0.017(10) C12 0.067(15) 0.036(12) 0.038(11) -0.013(10) 0.006(10) -0.020(11) C13 0.10(2) 0.017(11) 0.062(15) 0.001(11) -0.023(14) -0.005(13) C14 0.077(17) 0.038(13) 0.058(14) 0.000(10) -0.025(13) 0.015(11) C15 0.044(9) 0.028(8) 0.049(9) -0.008(7) -0.010(8) 0.000(7) C16 0.030(8) 0.026(7) 0.033(8) -0.005(7) -0.007(7) -0.007(7) C17 0.018(11) 0.016(9) 0.031(10) -0.014(8) -0.004(9) -0.004(8) C18 0.032(12) 0.035(10) 0.028(10) 0.010(8) -0.002(10) -0.003(9) C19 0.034(8) 0.036(7) 0.027(8) 0.015(7) -0.007(7) 0.000(7) C20 0.038(8) 0.014(6) 0.032(8) -0.005(6) 0.004(7) 0.004(6) C21 0.026(11) 0.010(8) 0.021(10) 0.000(8) -0.002(9) -0.005(8) C22 0.015(11) 0.018(9) 0.028(10) 0.009(8) 0.002(9) 0.006(8) C23 0.031(11) 0.042(10) 0.029(10) -0.005(9) -0.017(9) 0.005(9) C24 0.034(8) 0.024(7) 0.037(8) 0.004(7) 0.001(7) -0.004(7) C25 0.030(8) 0.027(7) 0.035(8) -0.015(7) -0.005(7) 0.011(6) C26 0.067(10) 0.077(9) 0.087(10) -0.024(8) -0.006(9) 0.010(8) C27 0.077(10) 0.095(10) 0.092(10) -0.031(9) -0.023(9) 0.012(9) C28 0.085(11) 0.075(10) 0.097(11) -0.023(9) -0.003(9) 0.009(9) C29 0.057(15) 0.048(11) 0.073(15) -0.044(11) -0.005(13) 0.011(11) C30 0.030(8) 0.030(7) 0.034(8) -0.006(7) -0.001(7) 0.006(7) C31 0.064(15) 0.024(12) 0.050(14) 0.001(11) -0.019(12) 0.009(9) C32 0.039(12) 0.022(10) 0.028(11) -0.015(10) 0.001(9) 0.002(8) C33 0.066(14) 0.030(11) 0.017(11) -0.012(9) -0.005(10) 0.001(9) C34 0.062(14) 0.034(11) 0.042(12) 0.013(9) -0.003(10) 0.004(9) C35 0.047(8) 0.019(7) 0.028(8) -0.007(7) -0.004(7) 0.003(6) C36 0.035(11) 0.016(10) 0.027(11) 0.004(8) -0.012(8) 0.008(8) C37 0.029(8) 0.012(7) 0.035(8) 0.005(7) -0.007(7) 0.003(6) C38 0.037(8) 0.016(7) 0.037(8) 0.006(6) -0.002(7) 0.004(6) C39 0.040(11) 0.011(9) 0.033(11) -0.006(9) 0.009(9) -0.001(8) C40 0.030(11) 0.035(11) 0.040(12) 0.003(10) -0.001(10) 0.005(8) C41 0.058(14) 0.036(11) 0.035(12) -0.022(9) -0.026(11) -0.001(9) C42 0.053(9) 0.037(8) 0.052(9) 0.007(7) -0.006(8) -0.019(7) C43 0.052(9) 0.030(7) 0.046(9) 0.003(7) -0.004(8) -0.007(7) C44 0.029(11) 0.023(9) 0.055(13) -0.019(9) 0.012(10) 0.005(8) C45 0.032(8) 0.025(7) 0.028(8) -0.016(7) -0.010(7) 0.010(6) C46 0.036(12) 0.025(10) 0.032(10) 0.007(9) -0.001(10) -0.001(9) C47 0.041(13) 0.049(11) 0.063(14) -0.023(11) 0.020(11) -0.003(11) C48 0.060(10) 0.079(9) 0.075(10) -0.010(8) 0.021(8) -0.024(8) C49 0.066(17) 0.093(17) 0.068(15) -0.026(13) 0.032(14) -0.009(13) C50 0.064(16) 0.038(11) 0.046(13) -0.011(11) -0.030(12) 0.001(11) N1S 0.092(10) 0.060(8) 0.071(8) 0.000(7) 0.014(8) 0.030(6) C1S 0.078(10) 0.048(8) 0.058(8) -0.007(7) 0.007(7) 0.009(6) C2S 0.072(9) 0.054(8) 0.056(7) 0.003(7) 0.010(8) 0.016(6) C3S 0.079(10) 0.068(9) 0.053(8) 0.002(7) 0.016(8) 0.037(7) C4S 0.102(10) 0.102(10) 0.060(8) -0.004(7) 0.000(8) 0.055(7) C5S 0.100(10) 0.093(9) 0.073(8) 0.001(8) -0.003(8) 0.059(7) N2S 0.048(9) 0.068(8) 0.113(11) -0.022(7) 0.003(8) -0.018(6) C6S 0.069(10) 0.070(9) 0.131(12) -0.027(8) 0.012(8) -0.011(7) C7S 0.051(9) 0.076(9) 0.117(11) -0.019(8) -0.002(8) -0.026(7) C8S 0.058(10) 0.077(9) 0.132(12) -0.021(8) 0.003(8) -0.027(7) C9S 0.072(11) 0.074(9) 0.150(13) -0.024(8) 0.008(9) -0.015(8) C10S 0.080(11) 0.072(9) 0.145(12) -0.033(8) 0.017(8) -0.012(8) N3S 0.158(14) 0.187(13) 0.144(11) -0.044(14) -0.045(13) 0.083(12) C11S 0.163(15) 0.196(13) 0.149(12) -0.042(14) -0.048(15) 0.076(11) C12S 0.158(14) 0.212(14) 0.150(12) -0.040(15) -0.047(14) 0.076(12) C13S 0.160(14) 0.212(14) 0.151(12) -0.046(15) -0.045(14) 0.088(12) C14S 0.167(15) 0.195(13) 0.151(12) -0.037(14) -0.036(15) 0.092(11) C15S 0.163(14) 0.188(13) 0.150(12) -0.033(15) -0.036(14) 0.087(12) N4S 0.070(9) 0.087(9) 0.063(8) -0.011(7) 0.004(7) 0.012(7) C16S 0.066(10) 0.075(9) 0.085(10) -0.030(7) 0.007(8) 0.012(7) C17S 0.069(11) 0.113(10) 0.096(10) -0.070(8) -0.015(8) 0.022(8) C18S 0.080(11) 0.142(11) 0.097(10) -0.074(8) -0.032(8) 0.049(8) C19S 0.079(10) 0.121(10) 0.083(10) -0.061(8) -0.016(8) 0.041(8) C20S 0.067(10) 0.093(10) 0.063(9) -0.035(7) -0.002(7) 0.009(7) N5S 0.137(13) 0.224(15) 0.141(14) 0.019(12) 0.024(12) -0.033(14) C21S 0.132(13) 0.233(16) 0.151(15) 0.029(13) 0.025(12) -0.028(14) C22S 0.143(14) 0.245(16) 0.156(14) 0.040(12) 0.030(12) -0.025(15) C23S 0.142(14) 0.247(16) 0.150(14) 0.045(12) 0.035(13) -0.031(15) C24S 0.143(13) 0.244(16) 0.145(15) 0.036(13) 0.030(12) -0.034(14) C25S 0.137(14) 0.229(15) 0.138(14) 0.030(12) 0.024(12) -0.035(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O11 Dy1 O3 143.5(4) . . ? O11 Dy1 O9 74.3(3) . . ? O3 Dy1 O9 114.5(3) . . ? O11 Dy1 O4 83.3(3) . . ? O3 Dy1 O4 68.4(3) . . ? O9 Dy1 O4 70.4(3) . . ? O11 Dy1 O19 75.0(3) . . ? O3 Dy1 O19 75.2(3) . . ? O9 Dy1 O19 134.7(3) . . ? O4 Dy1 O19 73.7(3) . . ? O11 Dy1 O8 143.9(4) . . ? O3 Dy1 O8 65.8(3) . . ? O9 Dy1 O8 72.4(3) . . ? O4 Dy1 O8 98.0(3) . . ? O19 Dy1 O8 140.2(3) . . ? O11 Dy1 O13 129.3(3) . . ? O3 Dy1 O13 71.1(3) . . ? O9 Dy1 O13 135.1(3) . . ? O4 Dy1 O13 139.0(3) . . ? O19 Dy1 O13 90.2(3) . . ? O8 Dy1 O13 70.5(3) . . ? O11 Dy1 N3 65.1(4) . . ? O3 Dy1 N3 121.8(4) . . ? O9 Dy1 N3 123.4(4) . . ? O4 Dy1 N3 136.4(4) . . ? O19 Dy1 N3 69.7(4) . . ? O8 Dy1 N3 125.3(4) . . ? O13 Dy1 N3 64.3(4) . . ? O11 Dy1 N5 84.7(4) . . ? O3 Dy1 N5 131.8(4) . . ? O9 Dy1 N5 70.4(4) . . ? O4 Dy1 N5 140.7(4) . . ? O19 Dy1 N5 137.7(3) . . ? O8 Dy1 N5 71.5(4) . . ? O13 Dy1 N5 74.5(4) . . ? N3 Dy1 N5 68.2(4) . . ? O11 Dy1 La2 168.9(2) . . ? O3 Dy1 La2 40.3(2) . . ? O9 Dy1 La2 114.9(2) . . ? O4 Dy1 La2 105.3(2) . . ? O19 Dy1 La2 100.4(2) . . ? O8 Dy1 La2 43.1(2) . . ? O13 Dy1 La2 39.8(2) . . ? N3 Dy1 La2 103.9(3) . . ? N5 Dy1 La2 92.5(3) . . ? O14 La2 O1 70.8(4) . . ? O14 La2 O6 70.8(3) . . ? O1 La2 O6 77.0(3) . . ? O14 La2 O13 65.9(3) . . ? O1 La2 O13 90.6(3) . . ? O6 La2 O13 136.6(3) . . ? O14 La2 O3 131.6(3) . . ? O1 La2 O3 116.3(3) . . ? O6 La2 O3 155.8(3) . . ? O13 La2 O3 66.2(3) . . ? O14 La2 N1 123.4(3) . . ? O1 La2 N1 61.3(4) . . ? O6 La2 N1 121.4(4) . . ? O13 La2 N1 85.5(3) . . ? O3 La2 N1 58.5(4) . . ? O14 La2 O16 150.0(3) . . ? O1 La2 O16 115.4(4) . . ? O6 La2 O16 81.9(3) . . ? O13 La2 O16 139.4(3) . . ? O3 La2 O16 74.1(3) . . ? N1 La2 O16 81.2(4) . . ? O14 La2 O8 94.2(3) . . ? O1 La2 O8 155.7(3) . . ? O6 La2 O8 116.9(3) . . ? O13 La2 O8 65.5(3) . . ? O3 La2 O8 59.4(3) . . ? N1 La2 O8 117.7(3) . . ? O16 La2 O8 87.3(3) . . ? O14 La2 N2 80.0(3) . . ? O1 La2 N2 133.9(4) . . ? O6 La2 N2 59.8(4) . . ? O13 La2 N2 109.3(4) . . ? O3 La2 N2 109.8(3) . . ? N1 La2 N2 156.4(3) . . ? O16 La2 N2 75.7(3) . . ? O8 La2 N2 57.3(3) . . ? O14 La2 O17 126.5(4) . . ? O1 La2 O17 70.1(4) . . ? O6 La2 O17 66.0(3) . . ? O13 La2 O17 147.3(3) . . ? O3 La2 O17 98.3(4) . . ? N1 La2 O17 62.2(4) . . ? O16 La2 O17 45.7(4) . . ? O8 La2 O17 132.9(4) . . ? N2 La2 O17 103.0(4) . . ? O14 La2 Dy1 97.4(2) . . ? O1 La2 Dy1 122.3(2) . . ? O6 La2 Dy1 153.7(2) . . ? O13 La2 Dy1 38.14(19) . . ? O3 La2 Dy1 36.2(2) . . ? N1 La2 Dy1 84.9(3) . . ? O16 La2 Dy1 102.2(2) . . ? O8 La2 Dy1 38.6(2) . . ? N2 La2 Dy1 95.6(3) . . ? O17 La2 Dy1 134.4(3) . . ? C1 O1 La2 127.7(10) . . ? C7 O3 Dy1 127.7(9) . . ? C7 O3 La2 123.7(9) . . ? Dy1 O3 La2 103.6(4) . . ? C9 O4 Dy1 135.2(10) . . ? C16 O6 La2 130.3(9) . . ? C22 O8 Dy1 131.7(9) . . ? C22 O8 La2 129.5(9) . . ? Dy1 O8 La2 98.3(4) . . ? C24 O9 Dy1 134.3(9) . . ? C31 O11 Dy1 123.3(10) . . ? C37 O13 Dy1 121.7(8) . . ? C37 O13 La2 135.6(8) . . ? Dy1 O13 La2 102.1(3) . . ? C39 O14 La2 137.5(9) . . ? N4 O16 La2 102.5(10) . . ? N4 O17 La2 93.8(11) . . ? Dy1 O19 H19C 106(6) . . ? Dy1 O19 H19D 134(8) . . ? H19C O19 H19D 108(5) . . ? C2 N1 C6 118.4(13) . . ? C2 N1 La2 118.8(9) . . ? C6 N1 La2 121.0(10) . . ? C17 N2 C21 116.8(12) . . ? C17 N2 La2 118.9(9) . . ? C21 N2 La2 124.0(9) . . ? C32 N3 C36 120.1(12) . . ? C32 N3 Dy1 118.8(9) . . ? C36 N3 Dy1 121.1(10) . . ? O16 N4 O18 122.6(18) . . ? O16 N4 O17 117.9(17) . . ? O18 N4 O17 119.5(19) . . ? C50 N5 C46 119.7(14) . . ? C50 N5 Dy1 117.0(12) . . ? C46 N5 Dy1 123.0(11) . . ? O2 C1 O1 125.0(16) . . ? O2 C1 C2 121.2(17) . . ? O1 C1 C2 113.7(16) . . ? N1 C2 C3 124.1(14) . . ? N1 C2 C1 116.2(15) . . ? C3 C2 C1 119.5(16) . . ? C2 C3 C4 118.0(15) . . ? C2 C3 H3A 121.0 . . ? C4 C3 H3A 121.0 . . ? C3 C4 C5 117.7(17) . . ? C3 C4 H4A 121.1 . . ? C5 C4 H4A 121.1 . . ? C6 C5 C4 120.5(17) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? N1 C6 C5 121.2(15) . . ? N1 C6 C7 112.8(15) . . ? C5 C6 C7 125.7(16) . . ? O3 C7 C8 123.7(14) . . ? O3 C7 C6 115.1(14) . . ? C8 C7 C6 121.2(16) . . ? C7 C8 C9 122.1(15) . . ? C7 C8 H8A 119.0 . . ? C9 C8 H8A 119.0 . . ? O4 C9 C8 121.1(14) . . ? O4 C9 C10 118.1(16) . . ? C8 C9 C10 120.8(17) . . ? C15 C10 C11 120.3(15) . . ? C15 C10 C9 118.2(17) . . ? C11 C10 C9 121.4(16) . . ? C12 C11 C10 120.5(16) . . ? C12 C11 H11A 119.8 . . ? C10 C11 H11A 119.8 . . ? C11 C12 C13 119.0(17) . . ? C11 C12 H12A 120.5 . . ? C13 C12 H12A 120.5 . . ? C14 C13 C12 122.2(17) . . ? C14 C13 H13A 118.9 . . ? C12 C13 H13A 118.9 . . ? C13 C14 C15 118.7(18) . . ? C13 C14 H14A 120.7 . . ? C15 C14 H14A 120.7 . . ? O5 C15 C10 125.1(15) . . ? O5 C15 C14 115.6(18) . . ? C10 C15 C14 119.4(18) . . ? O7 C16 O6 125.4(14) . . ? O7 C16 C17 120.4(15) . . ? O6 C16 C17 114.2(14) . . ? N2 C17 C18 125.0(13) . . ? N2 C17 C16 115.4(14) . . ? C18 C17 C16 119.5(14) . . ? C17 C18 C19 117.5(14) . . ? C17 C18 H18A 121.2 . . ? C19 C18 H18A 121.2 . . ? C20 C19 C18 118.3(15) . . ? C20 C19 H19A 120.9 . . ? C18 C19 H19A 120.9 . . ? C21 C20 C19 120.1(14) . . ? C21 C20 H20A 119.9 . . ? C19 C20 H20A 119.9 . . ? N2 C21 C20 122.1(13) . . ? N2 C21 C22 114.4(14) . . ? C20 C21 C22 123.4(14) . . ? O8 C22 C23 126.6(14) . . ? O8 C22 C21 114.7(13) . . ? C23 C22 C21 118.8(14) . . ? C22 C23 C24 127.3(15) . . ? C22 C23 H23A 116.3 . . ? C24 C23 H23A 116.3 . . ? O9 C24 C23 122.2(14) . . ? O9 C24 C25 113.0(14) . . ? C23 C24 C25 124.7(16) . . ? C30 C25 C26 114.7(14) . . ? C30 C25 C24 124.9(15) . . ? C26 C25 C24 120.4(15) . . ? C27 C26 C25 124.4(18) . . ? C27 C26 H26A 117.8 . . ? C25 C26 H26A 117.8 . . ? C26 C27 C28 115(2) . . ? C26 C27 H27A 122.6 . . ? C28 C27 H27A 122.6 . . ? C29 C28 C27 124(2) . . ? C29 C28 H28A 117.9 . . ? C27 C28 H28A 117.9 . . ? C28 C29 C30 120.0(18) . . ? C28 C29 H29A 120.0 . . ? C30 C29 H29A 120.0 . . ? O10 C30 C25 120.9(14) . . ? O10 C30 C29 117.2(15) . . ? C25 C30 C29 121.8(16) . . ? O12 C31 O11 125.4(14) . . ? O12 C31 C32 119.7(16) . . ? O11 C31 C32 114.8(16) . . ? N3 C32 C33 122.6(13) . . ? N3 C32 C31 115.0(16) . . ? C33 C32 C31 122.3(15) . . ? C32 C33 C34 117.4(14) . . ? C32 C33 H33A 121.3 . . ? C34 C33 H33A 121.3 . . ? C35 C34 C33 118.9(14) . . ? C35 C34 H34A 120.6 . . ? C33 C34 H34A 120.6 . . ? C36 C35 C34 120.6(13) . . ? C36 C35 H35A 119.7 . . ? C34 C35 H35A 119.7 . . ? C35 C36 N3 120.3(13) . . ? C35 C36 C37 125.6(13) . . ? N3 C36 C37 114.1(13) . . ? O13 C37 C38 123.8(13) . . ? O13 C37 C36 115.7(11) . . ? C38 C37 C36 120.0(14) . . ? C37 C38 C39 124.2(14) . . ? C37 C38 H38A 117.9 . . ? C39 C38 H38A 117.9 . . ? O14 C39 C38 123.5(12) . . ? O14 C39 C40 115.0(13) . . ? C38 C39 C40 121.4(14) . . ? C45 C40 C41 119.6(14) . . ? C45 C40 C39 120.6(15) . . ? C41 C40 C39 119.8(14) . . ? C42 C41 C40 121.9(15) . . ? C42 C41 H41A 119.1 . . ? C40 C41 H41A 119.1 . . ? C43 C42 C41 117.3(16) . . ? C43 C42 H42A 121.4 . . ? C41 C42 H42A 121.4 . . ? C44 C43 C42 122.2(15) . . ? C44 C43 H43A 118.9 . . ? C42 C43 H43A 118.9 . . ? C43 C44 C45 121.1(15) . . ? C43 C44 H44A 119.5 . . ? C45 C44 H44A 119.5 . . ? O15 C45 C40 124.7(14) . . ? O15 C45 C44 117.3(14) . . ? C40 C45 C44 118.0(15) . . ? N5 C46 C47 121.5(15) . . ? N5 C46 H46A 119.3 . . ? C47 C46 H46A 119.3 . . ? C48 C47 C46 119.8(17) . . ? C48 C47 H47A 120.1 . . ? C46 C47 H47A 120.1 . . ? C47 C48 C49 121.9(19) . . ? C47 C48 H48A 119.0 . . ? C49 C48 H48A 119.0 . . ? C48 C49 C50 115.0(17) . . ? C48 C49 H49A 122.5 . . ? C50 C49 H49A 122.5 . . ? N5 C50 C49 121.8(16) . . ? N5 C50 H50A 119.1 . . ? C49 C50 H50A 119.1 . . ? C1S N1S C5S 120.0(18) . . ? C1S N1S H1SB 120.0 . . ? C5S N1S H1SB 120.0 . . ? N1S C1S C2S 123.0(19) . . ? N1S C1S H1SA 118.5 . . ? C2S C1S H1SA 118.5 . . ? C3S C2S C1S 122(2) . . ? C3S C2S H2SA 118.9 . . ? C1S C2S H2SA 118.9 . . ? C2S C3S C4S 119.1(18) . . ? C2S C3S H3SA 120.5 . . ? C4S C3S H3SA 120.5 . . ? C3S C4S C5S 116.0(18) . . ? C3S C4S H4SA 122.0 . . ? C5S C4S H4SA 122.0 . . ? N1S C5S C4S 119.5(19) . . ? N1S C5S H5SA 120.3 . . ? C4S C5S H5SA 120.3 . . ? C6S N2S C7S 112.0(18) . . ? N2S C6S C10S 124(2) . . ? N2S C6S H6SA 117.8 . . ? C10S C6S H6SA 117.8 . . ? N2S C7S C8S 129(2) . . ? N2S C7S H7SA 115.6 . . ? C8S C7S H7SA 115.6 . . ? C9S C8S C7S 116(2) . . ? C9S C8S H8SA 121.8 . . ? C7S C8S H8SA 121.8 . . ? C8S C9S C10S 119(2) . . ? C8S C9S H9SA 120.4 . . ? C10S C9S H9SA 120.4 . . ? C9S C10S C6S 119(2) . . ? C9S C10S H10A 120.4 . . ? C6S C10S H10A 120.4 . . ? C11S N3S C15S 120.0 . . ? C12S C11S N3S 120.0 . . ? C12S C11S H11B 120.0 . . ? N3S C11S H11B 120.0 . . ? C11S C12S C13S 120.0 . . ? C11S C12S H12B 120.0 . . ? C13S C12S H12B 120.0 . . ? C14S C13S C12S 120.0 . . ? C14S C13S H13B 120.0 . . ? C12S C13S H13B 120.0 . . ? C13S C14S C15S 120.0 . . ? C13S C14S H14B 120.0 . . ? C15S C14S H14B 120.0 . . ? C14S C15S N3S 120.0 . . ? C14S C15S H15A 120.0 . . ? N3S C15S H15A 120.0 . . ? C16S N4S C20S 119.3(18) . . ? C17S C16S N4S 125(2) . . ? C17S C16S H16A 117.5 . . ? N4S C16S H16A 117.5 . . ? C16S C17S C18S 116(2) . . ? C16S C17S H17A 122.0 . . ? C18S C17S H17A 122.0 . . ? C17S C18S C19S 123(2) . . ? C17S C18S H18B 118.6 . . ? C19S C18S H18B 118.6 . . ? C20S C19S C18S 118(2) . . ? C20S C19S H19B 121.2 . . ? C18S C19S H19B 121.2 . . ? C19S C20S N4S 119.3(19) . . ? C19S C20S H20B 120.3 . . ? N4S C20S H20B 120.3 . . ? C21S N5S C25S 120.0 . . ? N5S C21S C22S 120.0 . . ? N5S C21S H21A 120.0 . . ? C22S C21S H21A 120.0 . . ? C23S C22S C21S 120.0 . . ? C23S C22S H22A 120.0 . . ? C21S C22S H22A 120.0 . . ? C22S C23S C24S 120.0 . . ? C22S C23S H23B 120.0 . . ? C24S C23S H23B 120.0 . . ? C25S C24S C23S 120.0 . . ? C25S C24S H24A 120.0 . . ? C23S C24S H24A 120.0 . . ? C24S C25S N5S 120.0 . . ? C24S C25S H25A 120.0 . . ? N5S C25S H25A 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O11 2.358(10) . ? Dy1 O11 2.358(10) . ? Dy1 O9 2.373(10) . ? Dy1 O4 2.436(11) . ? Dy1 O19 2.444(10) . ? Dy1 O8 2.450(10) . ? Dy1 O13 2.453(8) . ? Dy1 N3 2.482(11) . ? Dy1 N5 2.711(12) . ? Dy1 La2 3.8845(11) . ? La2 O14 2.478(10) . ? La2 O1 2.495(10) . ? La2 O6 2.506(9) . ? La2 O13 2.543(9) . ? La2 O3 2.583(9) . ? La2 N1 2.641(13) . ? La2 O16 2.648(10) . ? La2 O8 2.683(9) . ? La2 N2 2.740(12) . ? La2 O17 2.807(12) . ? O1 C1 1.266(18) . ? O2 C1 1.221(18) . ? O3 C7 1.290(17) . ? O4 C9 1.268(17) . ? O5 C15 1.333(19) . ? O6 C16 1.280(17) . ? O7 C16 1.216(17) . ? O8 C22 1.263(16) . ? O9 C24 1.273(17) . ? O10 C30 1.337(17) . ? O11 C31 1.305(18) . ? O12 C31 1.203(18) . ? O13 C37 1.310(15) . ? O14 C39 1.269(16) . ? O15 C45 1.328(17) . ? O16 N4 1.225(18) . ? O17 N4 1.251(17) . ? O18 N4 1.239(18) . ? O19 H19C 0.90(2) . ? O19 H19D 0.90(2) . ? N1 C2 1.313(18) . ? N1 C6 1.332(17) . ? N2 C17 1.336(16) . ? N2 C21 1.349(17) . ? N3 C32 1.330(17) . ? N3 C36 1.355(15) . ? N5 C50 1.32(2) . ? N5 C46 1.344(17) . ? C1 C2 1.53(2) . ? C2 C3 1.36(2) . ? C3 C4 1.37(2) . ? C3 H3A 0.9500 . ? C4 C5 1.39(2) . ? C4 H4A 0.9500 . ? C5 C6 1.35(2) . ? C5 H5A 0.9500 . ? C6 C7 1.49(2) . ? C7 C8 1.39(2) . ? C8 C9 1.47(2) . ? C8 H8A 0.9500 . ? C9 C10 1.50(2) . ? C10 C15 1.38(2) . ? C10 C11 1.40(2) . ? C11 C12 1.36(2) . ? C11 H11A 0.9500 . ? C12 C13 1.39(2) . ? C12 H12A 0.9500 . ? C13 C14 1.37(2) . ? C13 H13A 0.9500 . ? C14 C15 1.41(2) . ? C14 H14A 0.9500 . ? C16 C17 1.53(2) . ? C17 C18 1.349(19) . ? C18 C19 1.405(19) . ? C18 H18A 0.9500 . ? C19 C20 1.370(19) . ? C19 H19A 0.9500 . ? C20 C21 1.366(19) . ? C20 H20A 0.9500 . ? C21 C22 1.514(19) . ? C22 C23 1.351(19) . ? C23 C24 1.42(2) . ? C23 H23A 0.9500 . ? C24 C25 1.48(2) . ? C25 C30 1.387(19) . ? C25 C26 1.41(2) . ? C26 C27 1.38(2) . ? C26 H26A 0.9500 . ? C27 C28 1.40(3) . ? C27 H27A 0.9500 . ? C28 C29 1.28(2) . ? C28 H28A 0.9500 . ? C29 C30 1.39(2) . ? C29 H29A 0.9500 . ? C31 C32 1.49(2) . ? C32 C33 1.373(19) . ? C33 C34 1.399(18) . ? C33 H33A 0.9500 . ? C34 C35 1.388(19) . ? C34 H34A 0.9500 . ? C35 C36 1.347(18) . ? C35 H35A 0.9500 . ? C36 C37 1.486(19) . ? C37 C38 1.381(18) . ? C38 C39 1.41(2) . ? C38 H38A 0.9500 . ? C39 C40 1.510(19) . ? C40 C45 1.384(19) . ? C40 C41 1.39(2) . ? C41 C42 1.40(2) . ? C41 H41A 0.9500 . ? C42 C43 1.37(2) . ? C42 H42A 0.9500 . ? C43 C44 1.36(2) . ? C43 H43A 0.9500 . ? C44 C45 1.413(19) . ? C44 H44A 0.9500 . ? C46 C47 1.36(2) . ? C46 H46A 0.9500 . ? C47 C48 1.32(2) . ? C47 H47A 0.9500 . ? C48 C49 1.40(2) . ? C48 H48A 0.9500 . ? C49 C50 1.43(2) . ? C49 H49A 0.9500 . ? C50 H50A 0.9500 . ? N1S C1S 1.27(2) . ? N1S C5S 1.35(2) . ? N1S H1SB 0.8800 . ? C1S C2S 1.32(2) . ? C1S H1SA 0.9500 . ? C2S C3S 1.31(2) . ? C2S H2SA 0.9500 . ? C3S C4S 1.40(2) . ? C3S H3SA 0.9500 . ? C4S C5S 1.43(2) . ? C4S H4SA 0.9500 . ? C5S H5SA 0.9500 . ? N2S C6S 1.31(2) . ? N2S C7S 1.32(2) . ? C6S C10S 1.37(2) . ? C6S H6SA 0.9500 . ? C7S C8S 1.35(2) . ? C7S H7SA 0.9500 . ? C8S C9S 1.32(3) . ? C8S H8SA 0.9500 . ? C9S C10S 1.36(3) . ? C9S H9SA 0.9500 . ? C10S H10A 0.9500 . ? N3S C11S 1.3900 . ? N3S C15S 1.3900 . ? C11S C12S 1.3900 . ? C11S H11B 0.9500 . ? C12S C13S 1.3900 . ? C12S H12B 0.9500 . ? C13S C14S 1.3900 . ? C13S H13B 0.9500 . ? C14S C15S 1.3900 . ? C14S H14B 0.9500 . ? C15S H15A 0.9500 . ? N4S C16S 1.30(2) . ? N4S C20S 1.36(2) . ? C16S C17S 1.28(3) . ? C16S H16A 0.9500 . ? C17S C18S 1.34(2) . ? C17S H17A 0.9500 . ? C18S C19S 1.37(2) . ? C18S H18B 0.9500 . ? C19S C20S 1.31(2) . ? C19S H19B 0.9500 . ? C20S H20B 0.9500 . ? N5S C21S 1.3900 . ? N5S C25S 1.3900 . ? C21S C22S 1.3900 . ? C21S H21A 0.9500 . ? C22S C23S 1.3900 . ? C22S H22A 0.9500 . ? C23S C24S 1.3900 . ? C23S H23B 0.9500 . ? C24S C25S 1.3900 . ? C24S H24A 0.9500 . ? C25S H25A 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1S H1SB O1 0.88 3.11 3.527(19) 111.1 . yes O19 H19C N2S 0.90(2) 2.02(4) 2.771(17) 141(6) . yes O19 H19D N3S 0.90(2) 2.02(4) 2.745(16) 138(6) . yes