#------------------------------------------------------------------------------ #$Date: 2019-10-08 10:47:51 +0300 (Tue, 08 Oct 2019) $ #$Revision: 219158 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234465.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_7234465 loop_ _publ_author_name 'Yanhua Lan' 'Svetlana Klyatskaya' 'Mario Ruben' 'Olaf Fuhr' 'Wolfgang Wernsdorfer' 'Andrea Candini' 'Valdis Corradini' 'Alberto Lodi Rizzini' 'Umberto del Pennino' 'Filippo Troiani' 'Loic Joly' 'David Klar' 'Heiko Wende' 'Marco Affronte' _publ_section_title ; Magnetic interplay between two different lanthanides in a tris-phthalocyaninato complex: a viable synthetic route and detailed investigation in the bulk and on the surface ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 9794 _journal_page_last 9801 _journal_paper_doi 10.1039/C5TC02011E _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C144 H144 Dy N24 Tb, C6 H14' _chemical_formula_sum 'C150 H158 Dy N24 Tb' _chemical_formula_weight 2618.41 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 109.148(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 26.4588(6) _cell_length_b 20.8628(6) _cell_length_c 24.7745(7) _cell_measurement_reflns_used 34820 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 25.07 _cell_measurement_theta_min 1.99 _cell_volume 12919.0(6) _computing_cell_refinement 'STOE X-AREA' _computing_data_collection 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 180(2) _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_detector_type STOE _diffrn_measured_fraction_theta_full 0.912 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_details ' 160 frames, detector distance = 140 mm' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2T' _diffrn_measurement_method 'rotation method' _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_av_unetI/netI 0.0797 _diffrn_reflns_Laue_measured_fraction_full 0.912 _diffrn_reflns_Laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 50953 _diffrn_reflns_point_group_measured_fraction_full 0.912 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 24.702 _diffrn_reflns_theta_min 2.116 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.000 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 1.179 _exptl_absorpt_correction_T_max 0.8905 _exptl_absorpt_correction_T_min 0.6723 _exptl_absorpt_correction_type integration _exptl_crystal_density_diffrn 1.346 _exptl_crystal_description plate _exptl_crystal_F_000 5428 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.736 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.071 _refine_ls_extinction_coef 0.00056(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.849 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1533 _refine_ls_number_reflns 21335 _refine_ls_number_restraints 44 _refine_ls_restrained_S_all 0.851 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0392 _refine_ls_shift/su_max 0.040 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0502P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0865 _refine_ls_wR_factor_ref 0.0961 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 12466 _reflns_number_total 21335 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-9794.cif _cod_data_source_block SK450-2-3 _cod_original_sg_symbol_Hall -P2ybc _cod_original_sg_symbol_H-M P2(1)/c _cod_database_code 7234465 _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. ; _shelxl_version_number 2013-2 _shelx_res_file ; TITL SK450-2-3 IN P2(1)/C CELL 0.71073 26.45880 20.86280 24.77450 90.00000 109.14800 90.00000 ZERR 4 0.00060 0.00060 0.00070 0.00000 0.00200 0.00000 LATT 1 SYMM -X, Y+ 0.50000, -Z+ 0.50000 SFAC C H N TB DY UNIT 600 632 96 4 4 TEMP -93 PLAN 20 FMAP 2 L.S. 4 DAMP DFIX 1.54 0.02 C40A C41A C41A C42A C42A C43A C43A C44A DFIX 1.54 0.02 C40B C41B C41B C42B C42B C43B C43B C44B DFIX 2.53 0.02 C42A C44A C42B C44B DFIX 1.54 0.02 C46 C47A C47A C48A C48A C49A C49A C50A DFIX 1.54 0.02 C46 C47B C47B C48B C48B C49B C49B C50B DFIX 2.53 0.02 C48A C50A DFIX 1.54 0.01 C65 C66A C66A C67A C67A C68A C65 C66B C66B C67B C67B C68B DFIX 2.53 0.02 C66B C68B ACTA ISOR C54 C55 C56 EADP C54 C55 C56 EADP C43A C44A EADP C43B C42B C44B WGHT 0.050200 EXTI 0.000562 FVAR 0.04649 TB1 4 0.287204 0.868315 0.460173 11.00000 0.04003 0.03808 = 0.03286 -0.00201 0.00807 0.00104 DY1 5 0.211521 0.875025 0.552794 11.00000 0.04128 0.05037 = 0.03355 0.00202 0.00877 0.00741 N1 3 0.254588 0.820926 0.369573 11.00000 0.04672 0.03854 = 0.04191 -0.00254 0.01093 0.00109 N2 3 0.209353 0.912136 0.313922 11.00000 0.04995 0.05024 = 0.03105 -0.00218 0.00690 -0.00407 N3 3 0.284793 0.949475 0.393306 11.00000 0.04302 0.04192 = 0.03845 -0.00186 0.01168 -0.00416 N4 3 0.355693 1.020110 0.448432 11.00000 0.04384 0.04313 = 0.04387 0.00275 0.00814 0.00057 N5 3 0.373790 0.910813 0.484082 11.00000 0.04198 0.03998 = 0.03729 0.00057 0.00848 0.00020 N6 3 0.424451 0.819262 0.534094 11.00000 0.03951 0.04696 = 0.04322 0.00062 0.01175 0.00431 N7 3 0.343955 0.782749 0.459887 11.00000 0.04681 0.04058 = 0.04178 -0.00526 0.01203 0.00163 N8 3 0.283035 0.710851 0.391629 11.00000 0.05245 0.04713 = 0.04302 -0.00914 0.01208 -0.00175 N9 3 0.184120 0.877387 0.442324 11.00000 0.04160 0.05549 = 0.03602 0.00540 0.00526 0.01264 N10 3 0.176301 0.992291 0.428989 11.00000 0.06287 0.06845 = 0.03809 0.01064 0.01321 0.01674 N11 3 0.255245 0.963537 0.509495 11.00000 0.05312 0.04307 = 0.04123 0.00303 0.01139 0.00934 N12 3 0.337191 0.977347 0.589141 11.00000 0.06119 0.04361 = 0.04770 -0.01095 0.01524 -0.00580 N13 3 0.313221 0.864809 0.572295 11.00000 0.04210 0.04337 = 0.03396 -0.00002 0.00700 0.00465 N14 3 0.319940 0.749365 0.586359 11.00000 0.04652 0.04590 = 0.04174 0.00570 0.01557 0.00858 N15 3 0.242467 0.779033 0.504757 11.00000 0.04083 0.04428 = 0.04227 -0.00081 0.01134 -0.00046 N16 3 0.161554 0.764780 0.424584 11.00000 0.04425 0.06258 = 0.04454 -0.01114 0.00911 -0.01085 N17 3 0.131844 0.817611 0.536120 11.00000 0.03532 0.06555 = 0.03961 0.00441 0.00676 0.00292 N18 3 0.066890 0.892596 0.477972 11.00000 0.04637 0.07567 = 0.04467 0.00680 0.01122 0.01071 N19 3 0.143654 0.950948 0.540895 11.00000 0.05291 0.05578 = 0.04438 0.00059 0.01763 0.01494 N20 3 0.194480 1.039424 0.595573 11.00000 0.06995 0.05924 = 0.05253 -0.00125 0.02635 0.01759 N21 3 0.236299 0.938715 0.635320 11.00000 0.05383 0.05651 = 0.04162 -0.00342 0.01831 0.01021 N22 3 0.289567 0.863111 0.705984 11.00000 0.04643 0.06865 = 0.03533 0.00377 0.00872 0.00442 N23 3 0.223914 0.805114 0.630568 11.00000 0.03808 0.06337 = 0.03566 0.00759 0.00585 0.00828 N24 3 0.166583 0.717443 0.583653 11.00000 0.04117 0.06599 = 0.04494 0.01127 0.01063 0.00263 C1 1 0.251733 0.755903 0.359358 11.00000 0.05018 0.05053 = 0.03418 -0.00568 0.01301 0.00078 C2 1 0.208303 0.742506 0.306568 11.00000 0.04648 0.05370 = 0.04179 -0.00786 0.01115 -0.00614 C3 1 0.187973 0.685986 0.276953 11.00000 0.06264 0.05056 = 0.05067 -0.01256 0.01944 -0.01248 AFIX 43 H3 2 0.203240 0.645567 0.290943 11.00000 -1.20000 AFIX 0 C4 1 0.145060 0.690425 0.226759 11.00000 0.05634 0.06368 = 0.04401 -0.01845 0.01851 -0.01697 C5 1 0.121797 0.750382 0.206394 11.00000 0.05635 0.07416 = 0.03796 -0.00790 0.01264 -0.00920 C6 1 0.142872 0.806006 0.235302 11.00000 0.05955 0.05852 = 0.03832 -0.00591 0.01485 -0.00224 AFIX 43 H6 2 0.127920 0.846608 0.221473 11.00000 -1.20000 AFIX 0 C7 1 0.186653 0.801062 0.285301 11.00000 0.04705 0.05443 = 0.03903 -0.00416 0.01417 -0.00526 C8 1 0.216967 0.850214 0.324696 11.00000 0.05456 0.04837 = 0.03796 -0.00664 0.01476 0.00086 C9 1 0.241195 0.957081 0.343464 11.00000 0.04615 0.04827 = 0.04335 -0.00064 0.00991 0.00252 C10 1 0.238532 1.023286 0.326134 11.00000 0.05409 0.05120 = 0.03882 0.00350 0.00572 -0.00378 C11 1 0.203678 1.056729 0.280772 11.00000 0.06051 0.05612 = 0.05595 0.00580 -0.00331 0.00390 AFIX 43 H11 2 0.173704 1.035639 0.254764 11.00000 -1.20000 AFIX 0 C12 1 0.212742 1.121036 0.273524 11.00000 0.06905 0.06987 = 0.07016 0.01875 -0.00052 0.00790 C13 1 0.256530 1.152659 0.312428 11.00000 0.07418 0.05519 = 0.07866 0.01701 0.00283 0.00017 C14 1 0.291221 1.119028 0.357963 11.00000 0.05846 0.05401 = 0.06028 0.01412 0.00156 -0.00957 AFIX 43 H14 2 0.321036 1.140117 0.384225 11.00000 -1.20000 AFIX 0 C15 1 0.282234 1.054737 0.364966 11.00000 0.05245 0.04611 = 0.05220 0.00951 0.01039 0.00094 C16 1 0.310599 1.007356 0.406644 11.00000 0.04275 0.04738 = 0.04130 0.00285 0.00816 0.00407 C17 1 0.385848 0.975568 0.483291 11.00000 0.04430 0.04908 = 0.04001 -0.00387 0.01197 -0.00302 C18 1 0.436801 0.988361 0.526071 11.00000 0.03728 0.04345 = 0.04541 0.00096 0.01236 0.00272 C19 1 0.465236 1.044836 0.543782 11.00000 0.04824 0.04846 = 0.04509 0.00079 0.01218 0.00230 AFIX 43 H19 2 0.451790 1.084329 0.525643 11.00000 -1.20000 AFIX 0 C20 1 0.513354 1.042854 0.588138 11.00000 0.04231 0.05247 = 0.04165 -0.00198 0.01120 -0.00475 C21 1 0.533442 0.982767 0.614504 11.00000 0.04118 0.06230 = 0.04445 -0.00057 0.00967 -0.00181 C22 1 0.505242 0.926857 0.595169 11.00000 0.04519 0.04914 = 0.04981 0.00140 0.01177 0.00183 AFIX 43 H22 2 0.518873 0.886780 0.611872 11.00000 -1.20000 AFIX 0 C23 1 0.456854 0.930090 0.551118 11.00000 0.03932 0.04826 = 0.04299 -0.00513 0.01198 -0.00302 C24 1 0.417307 0.881803 0.522962 11.00000 0.04359 0.04616 = 0.03936 -0.00179 0.01137 0.00023 C25 1 0.390762 0.773962 0.503902 11.00000 0.04911 0.03902 = 0.04250 0.00091 0.01737 0.00730 C26 1 0.400555 0.705576 0.514097 11.00000 0.04777 0.04917 = 0.05046 0.00222 0.01872 0.00800 C27 1 0.438628 0.671581 0.557067 11.00000 0.05546 0.05120 = 0.06542 0.00147 0.01377 0.01175 AFIX 43 H27 2 0.467011 0.693307 0.584777 11.00000 -1.20000 AFIX 0 C28 1 0.434186 0.605813 0.558460 11.00000 0.07642 0.05208 = 0.07686 0.01501 0.02059 0.02084 C29 1 0.392379 0.573508 0.516219 11.00000 0.08705 0.03929 = 0.08250 0.00158 0.03143 0.01506 C30 1 0.356008 0.607642 0.472952 11.00000 0.07017 0.04430 = 0.06569 -0.00195 0.02530 0.00480 AFIX 43 H30 2 0.328832 0.586095 0.443699 11.00000 -1.20000 AFIX 0 C31 1 0.359848 0.674232 0.472931 11.00000 0.05730 0.04285 = 0.05234 -0.00237 0.02225 0.00670 C32 1 0.325104 0.723141 0.437833 11.00000 0.05422 0.04677 = 0.04765 -0.00459 0.02089 0.00086 C33 1 0.120027 0.630523 0.192596 11.00000 0.06745 0.06624 = 0.06114 -0.02045 0.01581 -0.01186 AFIX 23 H33A 2 0.081100 0.631328 0.186305 11.00000 -1.20000 H33B 2 0.124732 0.633227 0.154632 11.00000 -1.20000 AFIX 0 C34 1 0.141733 0.566809 0.218902 11.00000 0.06780 0.06744 = 0.06313 -0.01945 0.01914 -0.01358 AFIX 23 H34A 2 0.139670 0.564438 0.258035 11.00000 -1.20000 H34B 2 0.179826 0.563222 0.221725 11.00000 -1.20000 AFIX 0 C35 1 0.110398 0.511189 0.183452 11.00000 0.06112 0.06698 = 0.05426 -0.01718 0.01519 -0.01632 AFIX 23 H35A 2 0.072451 0.515110 0.181125 11.00000 -1.20000 H35B 2 0.111849 0.514760 0.144141 11.00000 -1.20000 AFIX 0 C36 1 0.130579 0.445196 0.206780 11.00000 0.07017 0.07397 = 0.06188 -0.01075 0.01191 -0.01537 AFIX 23 H36A 2 0.168921 0.441827 0.210597 11.00000 -1.20000 H36B 2 0.127681 0.440851 0.245450 11.00000 -1.20000 AFIX 0 C37 1 0.101065 0.391195 0.170553 11.00000 0.07529 0.05900 = 0.06379 -0.00602 0.01126 -0.01479 AFIX 23 H37B 2 0.103927 0.395218 0.131844 11.00000 -1.20000 H37A 2 0.062725 0.394120 0.166848 11.00000 -1.20000 AFIX 0 C38 1 0.122341 0.326414 0.195034 11.00000 0.10726 0.06576 = 0.12672 -0.00327 -0.02574 -0.00290 AFIX 137 H38C 2 0.099596 0.292589 0.172007 11.00000 -1.20000 H38B 2 0.122234 0.323476 0.234476 11.00000 -1.20000 H38A 2 0.158978 0.321202 0.194482 11.00000 -1.20000 AFIX 0 C39 1 0.072626 0.754601 0.153337 11.00000 0.05997 0.10641 = 0.05264 -0.01542 0.00806 -0.00784 PART 1 AFIX 23 H39A 2 0.082475 0.737901 0.120728 11.00000 -1.20000 H39B 2 0.045168 0.725411 0.158726 11.00000 -1.20000 AFIX 0 C40A 1 0.047563 0.818157 0.136944 10.50000 0.04988 AFIX 23 H40A 2 0.071776 0.845634 0.123869 10.50000 -1.20000 H40B 2 0.042538 0.838748 0.170827 10.50000 -1.20000 AFIX 0 C41A 1 -0.006851 0.813294 0.089157 10.50000 0.07341 AFIX 23 H41A 2 -0.002074 0.791121 0.055831 10.50000 -1.20000 H41B 2 -0.031546 0.787292 0.102791 10.50000 -1.20000 AFIX 0 C42A 1 -0.031398 0.878532 0.070795 10.50000 0.17732 AFIX 23 H42B 2 -0.068634 0.868600 0.047002 10.50000 -1.20000 H42A 2 -0.013588 0.893555 0.043659 10.50000 -1.20000 AFIX 0 C43A 1 -0.037212 0.942212 0.104166 10.50000 0.40238 AFIX 23 H43B 2 -0.003299 0.952823 0.134657 10.50000 -1.20000 H43A 2 -0.048366 0.979118 0.077801 10.50000 -1.20000 AFIX 0 C44A 1 -0.082379 0.922953 0.130048 10.50000 0.40238 AFIX 33 H44A 2 -0.072611 0.882645 0.151230 10.50000 -1.20000 H44B 2 -0.116406 0.917494 0.099022 10.50000 -1.20000 H44C 2 -0.086095 0.956793 0.155925 10.50000 -1.20000 PART 2 AFIX 0 C40B 1 0.026558 0.781604 0.155880 10.50000 0.15401 AFIX 23 H40C 2 0.036853 0.822897 0.176213 10.50000 -1.20000 H40D 2 0.013786 0.753768 0.181093 10.50000 -1.20000 AFIX 0 C41B 1 -0.023272 0.795862 0.102080 10.50000 0.20202 AFIX 23 H41C 2 -0.026230 0.758611 0.076469 10.50000 -1.20000 H41D 2 -0.012671 0.832608 0.082883 10.50000 -1.20000 AFIX 0 C42B 1 -0.081917 0.810703 0.099894 10.50000 0.40531 AFIX 23 H42C 2 -0.082476 0.851620 0.119928 10.50000 -1.20000 H42D 2 -0.094417 0.776376 0.120054 10.50000 -1.20000 AFIX 0 C43B 1 -0.121109 0.815612 0.036405 10.50000 0.40531 AFIX 23 H43C 2 -0.108005 0.788039 0.011281 10.50000 -1.20000 H43D 2 -0.157162 0.800492 0.034340 10.50000 -1.20000 AFIX 0 C44B 1 -0.124133 0.882740 0.016871 10.50000 0.40531 AFIX 33 H44D 2 -0.090122 0.904346 0.036288 10.50000 -1.20000 H44E 2 -0.153101 0.904785 0.025853 10.50000 -1.20000 H44F 2 -0.131184 0.883681 -0.024503 10.50000 -1.20000 PART 0 AFIX 0 C45 1 0.175453 1.156960 0.222519 11.00000 0.11198 0.09034 = 0.07731 0.02411 -0.00958 0.00722 AFIX 23 H45B 2 0.173581 1.202604 0.232628 11.00000 -1.20000 H45A 2 0.138996 1.138634 0.212158 11.00000 -1.20000 AFIX 0 C46 1 0.197285 1.151462 0.168024 11.00000 0.22108 0.15358 = 0.09107 0.04745 0.03797 0.04363 PART 1 AFIX 23 H46B 2 0.181824 1.186270 0.140374 11.00000 -1.20000 H46A 2 0.236734 1.155633 0.181167 11.00000 -1.20000 AFIX 0 C47A 1 0.179665 1.082137 0.137669 10.60000 0.16732 AFIX 23 H47A 2 0.197486 1.078077 0.108388 10.60000 -1.20000 H47B 2 0.196074 1.049433 0.167173 10.60000 -1.20000 AFIX 0 C48A 1 0.123539 1.062291 0.109847 10.60000 0.25751 AFIX 23 H48A 2 0.109448 1.085066 0.072866 10.60000 -1.20000 H48B 2 0.102431 1.076660 0.134026 10.60000 -1.20000 AFIX 0 C49A 1 0.114287 0.992805 0.099056 10.60000 0.13939 AFIX 23 H49B 2 0.105410 0.984006 0.057714 10.60000 -1.20000 H49A 2 0.147190 0.968753 0.119782 10.60000 -1.20000 AFIX 0 C50A 1 0.070035 0.971674 0.118410 10.60000 0.30761 AFIX 33 H50C 2 0.043861 1.006391 0.112804 10.60000 -1.20000 H50B 2 0.084030 0.960464 0.159038 10.60000 -1.20000 H50A 2 0.052729 0.934086 0.096285 10.60000 -1.20000 PART 2 AFIX 0 C47B 1 0.169387 1.186397 0.111200 10.40000 0.11326 AFIX 23 H47C 2 0.134117 1.165558 0.094082 10.40000 -1.20000 H47D 2 0.162186 1.230615 0.121229 10.40000 -1.20000 AFIX 0 C48B 1 0.193152 1.192033 0.065292 10.40000 0.11949 AFIX 23 H48C 2 0.224514 1.220964 0.077736 10.40000 -1.20000 H48D 2 0.166647 1.210879 0.030910 10.40000 -1.20000 AFIX 0 C49B 1 0.209985 1.128317 0.051012 10.40000 0.12561 AFIX 23 H49C 2 0.179242 1.098421 0.041230 10.40000 -1.20000 H49D 2 0.238490 1.110828 0.084512 10.40000 -1.20000 AFIX 0 C50B 1 0.231040 1.134221 -0.000284 10.40000 0.17299 AFIX 33 H50D 2 0.241371 1.091760 -0.009989 10.40000 -1.20000 H50E 2 0.262204 1.162714 0.009982 10.40000 -1.20000 H50F 2 0.202849 1.151920 -0.033261 10.40000 -1.20000 PART 0 AFIX 0 C51 1 0.269029 1.222979 0.305911 11.00000 0.09442 0.06528 = 0.09334 0.02478 0.00157 -0.00548 AFIX 23 H51A 2 0.308300 1.229045 0.318692 11.00000 -1.20000 H51B 2 0.254527 1.235168 0.265089 11.00000 -1.20000 AFIX 0 C52 1 0.245491 1.265671 0.340054 11.00000 0.06668 0.08127 = 0.11356 0.00631 -0.00013 -0.00402 AFIX 23 H52A 2 0.259115 1.252190 0.380591 11.00000 -1.20000 H52B 2 0.206157 1.260109 0.326452 11.00000 -1.20000 AFIX 0 C53 1 0.258736 1.338502 0.336125 11.00000 0.08778 0.07361 = 0.19483 0.03822 -0.02277 -0.02148 AFIX 23 H53A 2 0.298097 1.343711 0.349142 11.00000 -1.20000 H53B 2 0.244802 1.351829 0.295561 11.00000 -1.20000 AFIX 0 C54 1 0.236427 1.382173 0.370177 11.00000 0.12423 0.09657 = 0.43657 -0.07781 0.04682 -0.01162 AFIX 23 H54A 2 0.250785 1.371005 0.411242 11.00000 -1.20000 H54B 2 0.196939 1.378728 0.357462 11.00000 -1.20000 AFIX 0 C55 1 0.253851 1.452582 0.359976 11.00000 0.12423 0.09657 = 0.43657 -0.07781 0.04682 -0.01162 AFIX 23 H55B 2 0.291570 1.457451 0.384673 11.00000 -1.20000 H55A 2 0.253855 1.454054 0.320036 11.00000 -1.20000 AFIX 0 C56 1 0.230845 1.499777 0.366880 11.00000 0.12423 0.09657 = 0.43657 -0.07781 0.04682 -0.01162 AFIX 33 H56C 2 0.248658 1.516938 0.405260 11.00000 -1.20000 H56B 2 0.193717 1.488919 0.362703 11.00000 -1.20000 H56A 2 0.231357 1.532050 0.338322 11.00000 -1.20000 AFIX 0 C57 1 0.545473 1.103409 0.610584 11.00000 0.04808 0.05902 = 0.05151 -0.00657 0.00978 -0.00784 AFIX 23 H57A 2 0.553540 1.104795 0.652515 11.00000 -1.20000 H57B 2 0.580032 1.099847 0.603399 11.00000 -1.20000 AFIX 0 C58 1 0.519816 1.166894 0.585934 11.00000 0.05710 0.05755 = 0.04952 -0.00549 0.01260 -0.00952 AFIX 23 H58A 2 0.483840 1.170023 0.589839 11.00000 -1.20000 H58B 2 0.515594 1.168891 0.544758 11.00000 -1.20000 AFIX 0 C59 1 0.554382 1.223024 0.617119 11.00000 0.05616 0.05443 = 0.05061 -0.00554 0.01100 -0.01133 AFIX 23 H59A 2 0.560131 1.219059 0.658529 11.00000 -1.20000 H59B 2 0.589784 1.220244 0.611752 11.00000 -1.20000 AFIX 0 C60 1 0.530041 1.288770 0.596707 11.00000 0.06107 0.06144 = 0.05631 0.00592 0.01341 0.00022 AFIX 23 H60A 2 0.523998 1.292666 0.555234 11.00000 -1.20000 H60B 2 0.494808 1.291795 0.602441 11.00000 -1.20000 AFIX 0 C61 1 0.564699 1.343910 0.627371 11.00000 0.06532 0.05363 = 0.05550 -0.00379 0.01162 -0.00468 AFIX 23 H61B 2 0.599487 1.342168 0.620509 11.00000 -1.20000 H61A 2 0.571711 1.339652 0.668992 11.00000 -1.20000 AFIX 0 C62 1 0.538041 1.408486 0.607064 11.00000 0.09780 0.05731 = 0.09060 0.01007 -0.00465 -0.00397 AFIX 137 H62C 2 0.562266 1.443159 0.626268 11.00000 -1.20000 H62B 2 0.504803 1.411530 0.616245 11.00000 -1.20000 H62A 2 0.529950 1.412204 0.565651 11.00000 -1.20000 AFIX 0 C63 1 0.585264 0.981802 0.664831 11.00000 0.04726 0.07009 = 0.05998 0.00396 -0.00134 -0.00352 AFIX 23 H63A 2 0.615201 0.988980 0.649862 11.00000 -1.20000 H63B 2 0.584678 1.018607 0.689843 11.00000 -1.20000 AFIX 0 C64 1 0.597311 0.923428 0.700640 11.00000 0.06756 0.12078 = 0.08787 0.03396 -0.01923 -0.02159 AFIX 23 H64A 2 0.606763 0.888141 0.678993 11.00000 -1.20000 H64B 2 0.565028 0.910369 0.709704 11.00000 -1.20000 AFIX 0 C65 1 0.644264 0.934608 0.757200 11.00000 0.07902 0.09905 = 0.12783 0.04489 -0.04797 -0.00914 AFIX 23 H65A 2 0.678567 0.928224 0.749976 11.00000 -1.20000 H65B 2 0.643168 0.979545 0.769608 11.00000 -1.20000 PART 1 AFIX 0 C66A 1 0.642307 0.889386 0.805693 10.60000 0.14349 AFIX 23 H66A 2 0.604943 0.886824 0.805687 10.60000 -1.20000 H66B 2 0.653108 0.845883 0.797814 10.60000 -1.20000 AFIX 0 C67A 1 0.678312 0.910276 0.865131 10.60000 0.20245 AFIX 23 H67A 2 0.662743 0.946711 0.879894 10.60000 -1.20000 H67B 2 0.714678 0.921757 0.865333 10.60000 -1.20000 AFIX 0 C68A 1 0.678509 0.847677 0.899339 10.60000 0.25930 AFIX 33 H68A 2 0.691951 0.812141 0.882017 10.60000 -1.20000 H68B 2 0.642015 0.838078 0.898545 10.60000 -1.20000 H68C 2 0.701686 0.853384 0.939000 10.60000 -1.20000 PART 2 AFIX 0 C66B 1 0.662136 0.868143 0.784848 10.40000 0.19482 AFIX 23 H66C 2 0.669870 0.840367 0.756111 10.40000 -1.20000 H66D 2 0.696076 0.873840 0.816770 10.40000 -1.20000 AFIX 0 C67B 1 0.622514 0.832509 0.807930 10.40000 0.23519 AFIX 23 H67C 2 0.588690 0.824833 0.776320 10.40000 -1.20000 H67D 2 0.637707 0.790383 0.823423 10.40000 -1.20000 AFIX 0 C68B 1 0.610918 0.871541 0.855056 10.40000 0.30669 AFIX 33 H68D 2 0.582633 0.850437 0.865994 10.40000 -1.20000 H68E 2 0.599259 0.914756 0.840872 10.40000 -1.20000 H68F 2 0.643459 0.874353 0.888395 10.40000 -1.20000 PART 0 AFIX 0 C69 1 0.473647 0.571264 0.610321 11.00000 0.08977 0.07120 = 0.12818 0.03443 0.01624 0.03677 AFIX 23 H69A 2 0.507841 0.595176 0.623390 11.00000 -1.20000 H69B 2 0.481073 0.527751 0.598850 11.00000 -1.20000 AFIX 0 C70 1 0.449147 0.565914 0.662633 11.00000 0.11714 0.30019 = 0.12406 0.16319 -0.00400 0.01348 AFIX 23 H70A 2 0.424797 0.602615 0.660275 11.00000 -1.20000 H70B 2 0.427599 0.526214 0.657644 11.00000 -1.20000 AFIX 0 C71 1 0.492142 0.565145 0.723164 11.00000 0.24597 0.20326 = 0.35279 0.14317 0.17006 0.04059 AFIX 23 H71A 2 0.477707 0.544186 0.750867 11.00000 -1.20000 H71B 2 0.524176 0.541152 0.722383 11.00000 -1.20000 AFIX 0 C72 1 0.505611 0.629237 0.739035 11.00000 0.37357 0.10537 = 0.17564 -0.02053 0.09805 0.00822 AFIX 23 H72A 2 0.474312 0.652545 0.742714 11.00000 -1.20000 H72B 2 0.517761 0.651188 0.710052 11.00000 -1.20000 AFIX 0 C73 1 0.555305 0.626766 0.802390 11.00000 0.23831 0.16587 = 0.12854 0.03448 0.10110 0.07197 AFIX 23 H73B 2 0.542030 0.611141 0.833016 11.00000 -1.20000 H73A 2 0.584804 0.598663 0.800436 11.00000 -1.20000 AFIX 0 C74 1 0.572913 0.693676 0.812228 11.00000 0.46962 0.15223 = 0.32521 0.09349 0.23708 0.16688 AFIX 137 H74A 2 0.541635 0.721651 0.805006 11.00000 -1.20000 H74B 2 0.592638 0.705209 0.786361 11.00000 -1.20000 H74C 2 0.596233 0.698881 0.851894 11.00000 -1.20000 AFIX 0 C75 1 0.384087 0.500809 0.519251 11.00000 0.10382 0.05082 = 0.09661 0.00651 0.04512 0.01310 AFIX 23 H75A 2 0.400999 0.486554 0.559258 11.00000 -1.20000 H75B 2 0.345257 0.492083 0.508499 11.00000 -1.20000 AFIX 0 C76 1 0.406734 0.461470 0.481102 11.00000 0.08052 0.04823 = 0.08827 0.00297 0.02211 0.00093 AFIX 23 H76A 2 0.445895 0.468045 0.492547 11.00000 -1.20000 H76B 2 0.390609 0.475602 0.440949 11.00000 -1.20000 AFIX 0 C77 1 0.394512 0.389271 0.486157 11.00000 0.10381 0.04549 = 0.10284 -0.00077 0.03616 0.00773 AFIX 23 H77A 2 0.409830 0.376221 0.526697 11.00000 -1.20000 H77B 2 0.355259 0.383450 0.474509 11.00000 -1.20000 AFIX 0 C78 1 0.416230 0.345885 0.450560 11.00000 0.06613 0.05275 = 0.10356 -0.00861 0.01397 0.00338 AFIX 23 H78A 2 0.455599 0.350675 0.462629 11.00000 -1.20000 H78B 2 0.401356 0.358943 0.409984 11.00000 -1.20000 AFIX 0 C79 1 0.402219 0.274657 0.456233 11.00000 0.07180 0.05807 = 0.12522 -0.01979 0.01005 0.00173 AFIX 23 H79B 2 0.415091 0.262616 0.497147 11.00000 -1.20000 H79A 2 0.362831 0.269672 0.442080 11.00000 -1.20000 AFIX 0 C80 1 0.426174 0.229590 0.423826 11.00000 0.07565 0.07034 = 0.18800 -0.04736 0.02436 0.00041 AFIX 137 H80C 2 0.414759 0.185657 0.427790 11.00000 -1.20000 H80B 2 0.465285 0.232183 0.439242 11.00000 -1.20000 H80A 2 0.414080 0.241577 0.383341 11.00000 -1.20000 AFIX 0 C81 1 0.152681 0.826673 0.413210 11.00000 0.04217 0.07800 = 0.03331 -0.00455 0.01320 -0.00220 C82 1 0.107353 0.850806 0.367694 11.00000 0.04294 0.09146 = 0.04275 -0.00053 0.00777 0.00440 C83 1 0.064443 0.819635 0.327983 11.00000 0.05365 0.12567 = 0.04810 -0.00294 0.00564 -0.00043 AFIX 43 H83 2 0.061558 0.774231 0.327203 11.00000 -1.20000 AFIX 0 C84 1 0.027341 0.856487 0.290863 11.00000 0.07034 0.16320 = 0.06065 0.00485 0.00259 -0.00008 AFIX 43 H84 2 -0.002267 0.836398 0.263405 11.00000 -1.20000 AFIX 0 C85 1 0.030767 0.921628 0.291293 11.00000 0.05152 0.17725 = 0.04989 0.02304 -0.00908 0.02882 AFIX 43 H85 2 0.003580 0.945170 0.263741 11.00000 -1.20000 AFIX 0 C86 1 0.072409 0.955341 0.330378 11.00000 0.06503 0.12380 = 0.05962 0.02649 0.01389 0.03048 AFIX 43 H86 2 0.074250 1.000822 0.330854 11.00000 -1.20000 AFIX 0 C87 1 0.112057 0.916315 0.369616 11.00000 0.04512 0.10490 = 0.03233 0.01256 0.01295 0.01964 C88 1 0.159398 0.932788 0.415964 11.00000 0.05000 0.06887 = 0.04320 0.00865 0.01683 0.01205 C89 1 0.219890 1.006065 0.471626 11.00000 0.08350 0.04085 = 0.05332 0.00509 0.04030 0.01491 C90 1 0.241048 1.070450 0.486041 11.00000 0.10306 0.05168 = 0.05847 0.00558 0.03746 0.02010 C91 1 0.220149 1.129903 0.461662 11.00000 0.15797 0.04538 = 0.09061 0.01058 0.04406 0.02795 AFIX 43 H91 2 0.187335 1.133144 0.431011 11.00000 -1.20000 AFIX 0 C92 1 0.250214 1.182702 0.485025 11.00000 0.23795 0.04876 = 0.11167 0.01182 0.06148 0.02129 AFIX 43 H92 2 0.238187 1.223598 0.469103 11.00000 -1.20000 AFIX 0 C93 1 0.297249 1.179124 0.530713 11.00000 0.23624 0.03959 = 0.12697 -0.01275 0.05963 -0.01901 AFIX 43 H93 2 0.315792 1.217535 0.545818 11.00000 -1.20000 AFIX 0 C94 1 0.318419 1.119966 0.555479 11.00000 0.13972 0.05235 = 0.09693 -0.01219 0.03666 -0.01707 AFIX 43 H94 2 0.351169 1.116685 0.586215 11.00000 -1.20000 AFIX 0 C95 1 0.287544 1.066768 0.531335 11.00000 0.09645 0.04071 = 0.06451 -0.00675 0.03447 -0.00157 C96 1 0.296236 0.998738 0.546004 11.00000 0.06745 0.04618 = 0.04657 -0.00548 0.02450 0.00419 C97 1 0.344517 0.915616 0.601326 11.00000 0.04227 0.05785 = 0.03592 -0.00963 0.01072 -0.00489 C98 1 0.388389 0.891127 0.648076 11.00000 0.04614 0.06493 = 0.03914 -0.00693 0.00982 -0.00083 C99 1 0.429381 0.922744 0.690515 11.00000 0.04505 0.09318 = 0.04589 -0.01171 0.00234 -0.00574 AFIX 43 H99 2 0.432487 0.968125 0.691312 11.00000 -1.20000 AFIX 0 C100 1 0.464474 0.885218 0.730483 11.00000 0.05266 0.10869 = 0.05838 -0.01860 0.00699 -0.01286 AFIX 43 H100 2 0.492883 0.905032 0.759683 11.00000 -1.20000 AFIX 0 C101 1 0.460104 0.819576 0.729924 11.00000 0.05024 0.12506 = 0.04717 0.01096 -0.00576 0.02350 AFIX 43 H101 2 0.485551 0.795665 0.758985 11.00000 -1.20000 AFIX 0 C102 1 0.420009 0.786727 0.688617 11.00000 0.05839 0.09147 = 0.04894 0.00921 0.01291 0.01689 AFIX 43 H102 2 0.417754 0.741273 0.688078 11.00000 -1.20000 AFIX 0 C103 1 0.382847 0.825202 0.647512 11.00000 0.03600 0.07016 = 0.04121 0.00777 0.01169 0.00882 C104 1 0.336727 0.808953 0.599697 11.00000 0.03710 0.05043 = 0.03701 0.00041 0.01025 0.00501 C105 1 0.276190 0.736316 0.542524 11.00000 0.04660 0.04523 = 0.04963 0.00212 0.02358 0.00425 C106 1 0.256839 0.671727 0.528595 11.00000 0.05635 0.04560 = 0.06034 0.00079 0.02588 -0.00053 C107 1 0.274744 0.612791 0.554833 11.00000 0.07197 0.04912 = 0.08900 0.00674 0.03642 0.00602 AFIX 43 H107 2 0.306623 0.610053 0.586752 11.00000 -1.20000 AFIX 0 C108 1 0.244775 0.558430 0.533068 11.00000 0.10028 0.04517 = 0.12555 0.00255 0.04907 -0.00872 AFIX 43 H108 2 0.255334 0.517955 0.550737 11.00000 -1.20000 AFIX 0 C109 1 0.200351 0.563453 0.486448 11.00000 0.11822 0.04165 = 0.14043 -0.01479 0.05379 -0.01951 AFIX 43 H109 2 0.180866 0.525381 0.472133 11.00000 -1.20000 AFIX 0 C110 1 0.181219 0.621012 0.457937 11.00000 0.08166 0.06973 = 0.09243 -0.02193 0.03172 -0.01887 AFIX 43 H110 2 0.150054 0.622855 0.425124 11.00000 -1.20000 AFIX 0 C111 1 0.211221 0.675624 0.481162 11.00000 0.06828 0.04460 = 0.07110 -0.00906 0.03307 -0.01114 C112 1 0.202902 0.743660 0.466948 11.00000 0.04533 0.05991 = 0.04967 -0.01277 0.01438 -0.00811 C113 1 0.130922 0.751996 0.544515 11.00000 0.04760 0.06271 = 0.04765 0.00611 0.02018 0.00197 C114 1 0.081602 0.725614 0.504320 11.00000 0.04639 0.07128 = 0.04603 0.00362 0.01203 0.00181 C115 1 0.062857 0.663585 0.493162 11.00000 0.05565 0.08174 = 0.07088 0.00266 0.01713 -0.01190 AFIX 43 H115 2 0.082994 0.628319 0.513472 11.00000 -1.20000 AFIX 0 C116 1 0.013998 0.654650 0.451604 11.00000 0.06862 0.08215 = 0.08744 -0.00156 0.01131 -0.01174 AFIX 43 H116 2 0.000235 0.612483 0.442700 11.00000 -1.20000 AFIX 0 C117 1 -0.015395 0.706405 0.422565 11.00000 0.05473 0.10451 = 0.07038 -0.00838 -0.00125 -0.01290 AFIX 43 H117 2 -0.049254 0.698765 0.394515 11.00000 -1.20000 AFIX 0 C118 1 0.002926 0.768931 0.433055 11.00000 0.04601 0.10569 = 0.05643 -0.00201 0.00385 -0.00194 AFIX 43 H118 2 -0.017584 0.804043 0.412911 11.00000 -1.20000 AFIX 0 C119 1 0.052714 0.777921 0.474421 11.00000 0.04327 0.08614 = 0.04723 0.00023 0.01423 0.00082 C120 1 0.084132 0.834889 0.495499 11.00000 0.04051 0.07720 = 0.04517 0.00719 0.01446 0.00581 C121 1 0.093198 0.945877 0.499965 11.00000 0.04598 0.06898 = 0.03981 0.01100 0.01650 0.01538 C122 1 0.071394 1.009961 0.484742 11.00000 0.05839 0.07500 = 0.05318 0.01187 0.02576 0.02652 C123 1 0.023156 1.031015 0.445422 11.00000 0.05927 0.09103 = 0.06231 0.02130 0.02138 0.03635 AFIX 43 H123 2 -0.002561 1.001930 0.422367 11.00000 -1.20000 AFIX 0 C124 1 0.015031 1.096354 0.442009 11.00000 0.07556 0.10938 = 0.07775 0.02814 0.02481 0.04664 AFIX 43 H124 2 -0.017366 1.112230 0.415715 11.00000 -1.20000 AFIX 0 C125 1 0.051500 1.139838 0.474788 11.00000 0.09867 0.07946 = 0.07874 0.02518 0.03587 0.04543 AFIX 43 H125 2 0.043768 1.184366 0.470208 11.00000 -1.20000 AFIX 0 C126 1 0.099826 1.119460 0.514786 11.00000 0.10486 0.08296 = 0.06715 0.00940 0.04569 0.03210 AFIX 43 H126 2 0.125124 1.148819 0.538061 11.00000 -1.20000 AFIX 0 C127 1 0.108572 1.052431 0.518326 11.00000 0.07690 0.06394 = 0.05469 0.00967 0.03305 0.02695 C128 1 0.153121 1.013923 0.553881 11.00000 0.06023 0.06430 = 0.04404 0.00054 0.02208 0.01340 C129 1 0.230976 1.004004 0.633017 11.00000 0.05876 0.06583 = 0.04818 -0.01061 0.02143 0.00739 C130 1 0.272469 1.031626 0.682727 11.00000 0.06681 0.07143 = 0.06027 -0.01673 0.02018 0.00114 C131 1 0.286698 1.094026 0.699526 11.00000 0.08722 0.07183 = 0.08719 -0.02291 0.01601 -0.00020 AFIX 43 H131 2 0.268046 1.129403 0.677868 11.00000 -1.20000 AFIX 0 C132 1 0.330229 1.102891 0.750357 11.00000 0.10709 0.08429 = 0.10989 -0.04321 0.00540 -0.01425 AFIX 43 H132 2 0.341281 1.145148 0.763159 11.00000 -1.20000 AFIX 0 C133 1 0.356567 1.052118 0.781258 11.00000 0.08125 0.11772 = 0.09029 -0.04558 -0.00428 -0.00782 AFIX 43 H133 2 0.386144 1.060166 0.814728 11.00000 -1.20000 AFIX 0 C134 1 0.342089 0.988492 0.766005 11.00000 0.07533 0.09641 = 0.06659 -0.02097 0.00919 -0.00359 AFIX 43 H134 2 0.360120 0.953446 0.788707 11.00000 -1.20000 AFIX 0 C135 1 0.299295 0.979597 0.715112 11.00000 0.05844 0.07985 = 0.04911 -0.01548 0.01462 0.00308 C136 1 0.275176 0.921439 0.685147 11.00000 0.04941 0.07673 = 0.03867 -0.00663 0.01591 0.00703 C137 1 0.265246 0.810305 0.681636 11.00000 0.04710 0.07138 = 0.03645 0.00849 0.01306 0.00594 C138 1 0.277883 0.747920 0.707110 11.00000 0.03580 0.07655 = 0.04479 0.01346 0.01635 0.01138 C139 1 0.316835 0.726574 0.757075 11.00000 0.05307 0.08796 = 0.04323 0.01290 0.01177 0.00966 AFIX 43 H139 2 0.341315 0.755332 0.782203 11.00000 -1.20000 AFIX 0 C140 1 0.317946 0.660884 0.768181 11.00000 0.05750 0.09935 = 0.05620 0.03301 0.01397 0.02752 AFIX 43 H140 2 0.343233 0.645196 0.802437 11.00000 -1.20000 AFIX 0 C141 1 0.284138 0.617919 0.731826 11.00000 0.06388 0.08032 = 0.06723 0.02839 0.02046 0.01591 AFIX 43 H141 2 0.287679 0.573412 0.740341 11.00000 -1.20000 AFIX 0 C142 1 0.244627 0.639208 0.682469 11.00000 0.06063 0.07277 = 0.05891 0.01660 0.02071 0.00556 AFIX 43 H142 2 0.219969 0.610245 0.657811 11.00000 -1.20000 AFIX 0 C143 1 0.242804 0.704336 0.670862 11.00000 0.04796 0.06103 = 0.04864 0.01122 0.01972 0.01117 C144 1 0.207144 0.741957 0.623632 11.00000 0.04663 0.06232 = 0.04541 0.00616 0.01801 0.00759 C145 1 0.088565 1.215436 0.319826 11.00000 0.33801 AFIX 33 H14A 2 0.106738 1.233983 0.294813 11.00000 -1.50000 H14B 2 0.111698 1.219088 0.359719 11.00000 -1.50000 H14C 2 0.055043 1.238528 0.314623 11.00000 -1.50000 AFIX 0 C146 1 0.077860 1.153148 0.306516 11.00000 0.26371 AFIX 23 H14D 2 0.070336 1.129120 0.337492 11.00000 -1.20000 H14E 2 0.106917 1.131770 0.296365 11.00000 -1.20000 AFIX 0 C147 1 0.025248 1.163201 0.252118 11.00000 0.32979 AFIX 23 H14F 2 -0.002031 1.188499 0.262198 11.00000 -1.20000 H14G 2 0.033815 1.184980 0.220685 11.00000 -1.20000 AFIX 0 C148 1 0.011468 1.113673 0.240277 11.00000 0.33077 AFIX 23 H14H 2 0.009191 1.091111 0.274559 11.00000 -1.20000 H14I 2 0.038213 1.091011 0.227184 11.00000 -1.20000 AFIX 0 C149 1 -0.045858 1.110200 0.190769 11.00000 0.23077 AFIX 23 H14J 2 -0.074910 1.119117 0.206696 11.00000 -1.20000 H14K 2 -0.047838 1.142117 0.160572 11.00000 -1.20000 AFIX 0 C150 1 -0.051251 1.042042 0.166217 11.00000 0.37039 AFIX 33 H15A 2 -0.088990 1.029308 0.153254 11.00000 -1.50000 H15B 2 -0.030531 1.012300 0.195846 11.00000 -1.50000 H15C 2 -0.037675 1.040997 0.133873 11.00000 -1.50000 AFIX 0 HKLF 4 REM SK450-2-3 IN P2(1)/C REM R1 = 0.0392 for 12466 Fo > 4sig(Fo) and 0.0824 for all 21335 data REM 1533 parameters refined using 44 restraints END WGHT 0.0503 0.0000 REM Highest difference peak 0.736, deepest hole -0.605, 1-sigma level 0.071 Q1 1 0.1169 0.9683 0.1339 11.00000 0.05 0.74 Q2 1 0.2376 1.3854 0.3519 11.00000 0.05 0.59 Q3 1 -0.0509 0.8558 0.0888 11.00000 0.05 0.53 Q4 1 0.1167 1.0618 0.1224 11.00000 0.05 0.51 Q5 1 0.4269 0.6035 0.6912 11.00000 0.05 0.51 Q6 1 0.3017 0.9000 0.8302 11.00000 0.05 0.49 Q7 1 0.6188 0.8606 0.8225 11.00000 0.05 0.48 Q8 1 0.6398 0.9390 0.8069 11.00000 0.05 0.48 Q9 1 0.2623 1.4459 0.4062 11.00000 0.05 0.46 Q10 1 0.0462 0.9783 0.0726 11.00000 0.05 0.46 Q11 1 -0.1027 0.8444 0.0380 11.00000 0.05 0.44 Q12 1 0.2183 0.9140 0.5512 11.00000 0.05 0.42 Q13 1 0.2510 1.4575 0.3393 11.00000 0.05 0.42 Q14 1 -0.0065 1.0806 0.2284 11.00000 0.05 0.41 Q15 1 0.6281 0.8042 0.8621 11.00000 0.05 0.40 Q16 1 0.1022 1.0133 0.0595 11.00000 0.05 0.40 Q17 1 0.3133 0.8629 0.4854 11.00000 0.05 0.39 Q18 1 0.5202 0.6274 0.7511 11.00000 0.05 0.38 Q19 1 0.4483 0.6267 0.6716 11.00000 0.05 0.38 Q20 1 0.1472 1.1692 0.2549 11.00000 0.05 0.37 ; _shelx_res_checksum 45546 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Tb1 Tb 0.28720(2) 0.86831(2) 0.46017(2) 0.03794(8) Uani 1 1 d . . . . . Dy1 Dy 0.21152(2) 0.87503(2) 0.55279(2) 0.04259(8) Uani 1 1 d . . . . . N1 N 0.25459(18) 0.82093(17) 0.36957(16) 0.0433(10) Uani 1 1 d . . . . . N2 N 0.20935(19) 0.91214(19) 0.31392(15) 0.0453(11) Uani 1 1 d . . . . . N3 N 0.28479(18) 0.94947(17) 0.39331(15) 0.0415(10) Uani 1 1 d . . . . . N4 N 0.35569(19) 1.02011(18) 0.44843(16) 0.0451(11) Uani 1 1 d . . . . . N5 N 0.37379(17) 0.91081(17) 0.48408(15) 0.0409(10) Uani 1 1 d . . . . . N6 N 0.42445(18) 0.81926(19) 0.53409(16) 0.0437(10) Uani 1 1 d . . . . . N7 N 0.34396(18) 0.78275(17) 0.45989(16) 0.0437(10) Uani 1 1 d . . . . . N8 N 0.28303(19) 0.71085(19) 0.39163(17) 0.0484(11) Uani 1 1 d . . . . . N9 N 0.18412(17) 0.8774(2) 0.44232(14) 0.0462(10) Uani 1 1 d . . . . . N10 N 0.1763(2) 0.9923(2) 0.42899(18) 0.0573(13) Uani 1 1 d . . . . . N11 N 0.25524(19) 0.96354(18) 0.50950(16) 0.0468(11) Uani 1 1 d . . . . . N12 N 0.3372(2) 0.9773(2) 0.58914(18) 0.0515(12) Uani 1 1 d . . . . . N13 N 0.31322(17) 0.86481(18) 0.57230(14) 0.0412(9) Uani 1 1 d . . . . . N14 N 0.31994(19) 0.74937(19) 0.58636(16) 0.0445(11) Uani 1 1 d . . . . . N15 N 0.24247(18) 0.77903(18) 0.50476(16) 0.0430(10) Uani 1 1 d . . . . . N16 N 0.1616(2) 0.7648(2) 0.42458(17) 0.0518(12) Uani 1 1 d . . . . . N17 N 0.13184(18) 0.8176(2) 0.53612(16) 0.0482(11) Uani 1 1 d . . . . . N18 N 0.0669(2) 0.8926(2) 0.47797(17) 0.0565(12) Uani 1 1 d . . . . . N19 N 0.1437(2) 0.9509(2) 0.54090(17) 0.0506(11) Uani 1 1 d . . . . . N20 N 0.1945(2) 1.0394(2) 0.59557(19) 0.0590(13) Uani 1 1 d . . . . . N21 N 0.23630(19) 0.9387(2) 0.63532(16) 0.0500(12) Uani 1 1 d . . . . . N22 N 0.28957(19) 0.8631(2) 0.70598(15) 0.0513(11) Uani 1 1 d . . . . . N23 N 0.22391(18) 0.8051(2) 0.63057(16) 0.0472(11) Uani 1 1 d . . . . . N24 N 0.1666(2) 0.7174(2) 0.58365(18) 0.0516(11) Uani 1 1 d . . . . . C1 C 0.2517(2) 0.7559(2) 0.35936(19) 0.0452(13) Uani 1 1 d . . . . . C2 C 0.2083(2) 0.7425(2) 0.3066(2) 0.0481(13) Uani 1 1 d . . . . . C3 C 0.1880(3) 0.6860(2) 0.2770(2) 0.0544(15) Uani 1 1 d . . . . . H3 H 0.2032 0.6456 0.2909 0.065 Uiso 1 1 calc R U . . . C4 C 0.1451(3) 0.6904(3) 0.2268(2) 0.0542(15) Uani 1 1 d . . . . . C5 C 0.1218(3) 0.7504(3) 0.2064(2) 0.0568(15) Uani 1 1 d . . . . . C6 C 0.1429(2) 0.8060(3) 0.2353(2) 0.0524(14) Uani 1 1 d . . . . . H6 H 0.1279 0.8466 0.2215 0.063 Uiso 1 1 calc R U . . . C7 C 0.1867(2) 0.8011(2) 0.28530(19) 0.0468(13) Uani 1 1 d . . . . . C8 C 0.2170(2) 0.8502(2) 0.3247(2) 0.0471(13) Uani 1 1 d . . . . . C9 C 0.2412(2) 0.9571(2) 0.3435(2) 0.0471(13) Uani 1 1 d . . . . . C10 C 0.2385(2) 1.0233(2) 0.3261(2) 0.0504(14) Uani 1 1 d . . . . . C11 C 0.2037(3) 1.0567(3) 0.2808(2) 0.0630(17) Uani 1 1 d . . . . . H11 H 0.1737 1.0356 0.2548 0.076 Uiso 1 1 calc R U . . . C12 C 0.2127(3) 1.1210(3) 0.2735(2) 0.0754(18) Uani 1 1 d . . . . . C13 C 0.2565(3) 1.1527(3) 0.3124(3) 0.0748(19) Uani 1 1 d . . . . . C14 C 0.2912(2) 1.1190(2) 0.3580(2) 0.0620(16) Uani 1 1 d . . . . . H14 H 0.3210 1.1401 0.3842 0.074 Uiso 1 1 calc R U . . . C15 C 0.2822(2) 1.0547(2) 0.3650(2) 0.0519(14) Uani 1 1 d . . . . . C16 C 0.3106(2) 1.0074(2) 0.4066(2) 0.0452(13) Uani 1 1 d . . . . . C17 C 0.3858(2) 0.9756(2) 0.4833(2) 0.0449(13) Uani 1 1 d . . . . . C18 C 0.4368(2) 0.9884(2) 0.52607(19) 0.0423(12) Uani 1 1 d . . . . . C19 C 0.4652(2) 1.0448(2) 0.5438(2) 0.0480(13) Uani 1 1 d . . . . . H19 H 0.4518 1.0843 0.5256 0.058 Uiso 1 1 calc R U . . . C20 C 0.5134(2) 1.0429(2) 0.5881(2) 0.0461(13) Uani 1 1 d . . . . . C21 C 0.5334(2) 0.9828(3) 0.6145(2) 0.0504(13) Uani 1 1 d . . . . . C22 C 0.5052(2) 0.9269(2) 0.5952(2) 0.0490(13) Uani 1 1 d . . . . . H22 H 0.5189 0.8868 0.6119 0.059 Uiso 1 1 calc R U . . . C23 C 0.4569(2) 0.9301(2) 0.55112(19) 0.0439(12) Uani 1 1 d . . . . . C24 C 0.4173(2) 0.8818(2) 0.52296(18) 0.0436(12) Uani 1 1 d . . . . . C25 C 0.3908(2) 0.7740(2) 0.5039(2) 0.0430(13) Uani 1 1 d . . . . . C26 C 0.4006(2) 0.7056(2) 0.5141(2) 0.0485(13) Uani 1 1 d . . . . . C27 C 0.4386(3) 0.6716(2) 0.5571(2) 0.0588(15) Uani 1 1 d . . . . . H27 H 0.4670 0.6933 0.5848 0.071 Uiso 1 1 calc R U . . . C28 C 0.4342(3) 0.6058(3) 0.5585(3) 0.0696(18) Uani 1 1 d . . . . . C29 C 0.3924(3) 0.5735(2) 0.5162(3) 0.0687(18) Uani 1 1 d . . . . . C30 C 0.3560(3) 0.6076(2) 0.4730(2) 0.0593(15) Uani 1 1 d . . . . . H30 H 0.3288 0.5861 0.4437 0.071 Uiso 1 1 calc R U . . . C31 C 0.3598(2) 0.6742(2) 0.4729(2) 0.0498(14) Uani 1 1 d . . . . . C32 C 0.3251(2) 0.7231(2) 0.4378(2) 0.0485(14) Uani 1 1 d . . . . . C33 C 0.1200(3) 0.6305(3) 0.1926(2) 0.0662(16) Uani 1 1 d . . . . . H33A H 0.0811 0.6313 0.1863 0.079 Uiso 1 1 calc R U . . . H33B H 0.1247 0.6332 0.1546 0.079 Uiso 1 1 calc R U . . . C34 C 0.1417(3) 0.5668(3) 0.2189(2) 0.0667(17) Uani 1 1 d . . . . . H34A H 0.1397 0.5644 0.2580 0.080 Uiso 1 1 calc R U . . . H34B H 0.1798 0.5632 0.2217 0.080 Uiso 1 1 calc R U . . . C35 C 0.1104(3) 0.5112(3) 0.1835(2) 0.0617(16) Uani 1 1 d . . . . . H35A H 0.0725 0.5151 0.1811 0.074 Uiso 1 1 calc R U . . . H35B H 0.1118 0.5148 0.1441 0.074 Uiso 1 1 calc R U . . . C36 C 0.1306(3) 0.4452(3) 0.2068(2) 0.0711(18) Uani 1 1 d . . . . . H36A H 0.1689 0.4418 0.2106 0.085 Uiso 1 1 calc R U . . . H36B H 0.1277 0.4409 0.2455 0.085 Uiso 1 1 calc R U . . . C37 C 0.1011(3) 0.3912(3) 0.1706(2) 0.0689(17) Uani 1 1 d . . . . . H37B H 0.1039 0.3952 0.1318 0.083 Uiso 1 1 calc R U . . . H37A H 0.0627 0.3941 0.1668 0.083 Uiso 1 1 calc R U . . . C38 C 0.1223(4) 0.3264(3) 0.1950(3) 0.116(3) Uani 1 1 d . . . . . H38C H 0.0996 0.2926 0.1720 0.139 Uiso 1 1 calc R U . . . H38B H 0.1222 0.3235 0.2345 0.139 Uiso 1 1 calc R U . . . H38A H 0.1590 0.3212 0.1945 0.139 Uiso 1 1 calc R U . . . C39 C 0.0726(3) 0.7546(3) 0.1533(2) 0.0756(19) Uani 1 1 d . . . . . H39A H 0.0825 0.7379 0.1207 0.091 Uiso 1 1 calc R U . A 1 H39B H 0.0452 0.7254 0.1587 0.091 Uiso 1 1 calc R U . A 1 C40A C 0.0476(4) 0.8182(5) 0.1369(4) 0.050(3) Uiso 0.5 1 d D . P B 1 H40A H 0.0718 0.8456 0.1239 0.060 Uiso 0.5 1 calc R U P B 1 H40B H 0.0425 0.8387 0.1708 0.060 Uiso 0.5 1 calc R U P B 1 C41A C -0.0069(6) 0.8133(7) 0.0892(6) 0.073(4) Uiso 0.5 1 d D . P B 1 H41A H -0.0021 0.7911 0.0558 0.088 Uiso 0.5 1 calc R U P B 1 H41B H -0.0315 0.7873 0.1028 0.088 Uiso 0.5 1 calc R U P B 1 C42A C -0.0314(11) 0.8785(10) 0.0708(10) 0.177(9) Uiso 0.5 1 d D . P B 1 H42B H -0.0686 0.8686 0.0470 0.213 Uiso 0.5 1 calc R U P B 1 H42A H -0.0136 0.8936 0.0437 0.213 Uiso 0.5 1 calc R U P B 1 C43A C -0.037(2) 0.9422(16) 0.104(2) 0.40(2) Uiso 0.5 1 d D . P B 1 H43B H -0.0033 0.9528 0.1347 0.483 Uiso 0.5 1 calc R U P B 1 H43A H -0.0484 0.9791 0.0778 0.483 Uiso 0.5 1 calc R U P B 1 C44A C -0.0824(19) 0.923(2) 0.130(2) 0.40(2) Uiso 0.5 1 d D . P B 1 H44A H -0.0726 0.8826 0.1512 0.483 Uiso 0.5 1 calc R U P B 1 H44B H -0.1164 0.9175 0.0990 0.483 Uiso 0.5 1 calc R U P B 1 H44C H -0.0861 0.9568 0.1559 0.483 Uiso 0.5 1 calc R U P B 1 C40B C 0.0266(10) 0.7816(11) 0.1559(9) 0.154(8) Uiso 0.5 1 d D . P B 2 H40C H 0.0369 0.8229 0.1762 0.185 Uiso 0.5 1 calc R U P B 2 H40D H 0.0138 0.7538 0.1811 0.185 Uiso 0.5 1 calc R U P B 2 C41B C -0.0233(12) 0.7959(16) 0.1021(12) 0.202(13) Uiso 0.5 1 d D . P B 2 H41C H -0.0262 0.7586 0.0765 0.242 Uiso 0.5 1 calc R U P B 2 H41D H -0.0127 0.8326 0.0829 0.242 Uiso 0.5 1 calc R U P B 2 C42B C -0.0819(16) 0.811(2) 0.0999(19) 0.405(18) Uiso 0.5 1 d D . P B 2 H42C H -0.0825 0.8516 0.1199 0.486 Uiso 0.5 1 calc R U P B 2 H42D H -0.0944 0.7764 0.1201 0.486 Uiso 0.5 1 calc R U P B 2 C43B C -0.121(2) 0.8156(19) 0.0364(19) 0.405(18) Uiso 0.5 1 d D . P B 2 H43C H -0.1080 0.7880 0.0113 0.486 Uiso 0.5 1 calc R U P B 2 H43D H -0.1572 0.8005 0.0343 0.486 Uiso 0.5 1 calc R U P B 2 C44B C -0.124(2) 0.883(2) 0.0169(17) 0.405(18) Uiso 0.5 1 d D . P B 2 H44D H -0.0901 0.9043 0.0363 0.486 Uiso 0.5 1 calc R U P B 2 H44E H -0.1531 0.9048 0.0259 0.486 Uiso 0.5 1 calc R U P B 2 H44F H -0.1312 0.8837 -0.0245 0.486 Uiso 0.5 1 calc R U P B 2 C45 C 0.1755(4) 1.1570(4) 0.2225(3) 0.103(3) Uani 1 1 d . . . . . H45B H 0.1736 1.2026 0.2326 0.124 Uiso 1 1 calc R U . . . H45A H 0.1390 1.1386 0.2122 0.124 Uiso 1 1 calc R U . . . C46 C 0.1973(5) 1.1515(5) 0.1680(4) 0.158(5) Uani 1 1 d D . . . . H46B H 0.1818 1.1863 0.1404 0.190 Uiso 1 1 calc R U . C 1 H46A H 0.2367 1.1556 0.1812 0.190 Uiso 1 1 calc R U . C 1 C47A C 0.1797(9) 1.0821(8) 0.1377(8) 0.167(7) Uiso 0.6 1 d D . P D 1 H47A H 0.1975 1.0781 0.1084 0.201 Uiso 0.6 1 calc R U P D 1 H47B H 0.1961 1.0494 0.1672 0.201 Uiso 0.6 1 calc R U P D 1 C48A C 0.1235(10) 1.0623(10) 0.1098(12) 0.258(13) Uiso 0.6 1 d D . P D 1 H48A H 0.1094 1.0851 0.0729 0.309 Uiso 0.6 1 calc R U P D 1 H48B H 0.1024 1.0767 0.1340 0.309 Uiso 0.6 1 calc R U P D 1 C49A C 0.1143(8) 0.9928(8) 0.0991(7) 0.139(6) Uiso 0.6 1 d D . P D 1 H49B H 0.1054 0.9840 0.0577 0.167 Uiso 0.6 1 calc R U P D 1 H49A H 0.1472 0.9688 0.1198 0.167 Uiso 0.6 1 calc R U P D 1 C50A C 0.0700(11) 0.9717(12) 0.1184(13) 0.308(16) Uiso 0.6 1 d D . P D 1 H50C H 0.0439 1.0064 0.1128 0.369 Uiso 0.6 1 calc R U P D 1 H50B H 0.0840 0.9605 0.1590 0.369 Uiso 0.6 1 calc R U P D 1 H50A H 0.0527 0.9341 0.0963 0.369 Uiso 0.6 1 calc R U P D 1 C47B C 0.1694(9) 1.1864(10) 0.1112(7) 0.113(7) Uiso 0.4 1 d D . P D 2 H47C H 0.1341 1.1656 0.0941 0.136 Uiso 0.4 1 calc R U P D 2 H47D H 0.1622 1.2306 0.1212 0.136 Uiso 0.4 1 calc R U P D 2 C48B C 0.1932(10) 1.1920(9) 0.0653(9) 0.119(7) Uiso 0.4 1 d D . P D 2 H48C H 0.2245 1.2210 0.0777 0.143 Uiso 0.4 1 calc R U P D 2 H48D H 0.1666 1.2109 0.0309 0.143 Uiso 0.4 1 calc R U P D 2 C49B C 0.2100(10) 1.1283(10) 0.0510(9) 0.126(8) Uiso 0.4 1 d D . P D 2 H49C H 0.1792 1.0984 0.0412 0.151 Uiso 0.4 1 calc R U P D 2 H49D H 0.2385 1.1108 0.0845 0.151 Uiso 0.4 1 calc R U P D 2 C50B C 0.2310(12) 1.1342(14) -0.0003(10) 0.173(11) Uiso 0.4 1 d D . P D 2 H50D H 0.2414 1.0918 -0.0100 0.208 Uiso 0.4 1 calc R U P D 2 H50E H 0.2622 1.1627 0.0100 0.208 Uiso 0.4 1 calc R U P D 2 H50F H 0.2028 1.1519 -0.0333 0.208 Uiso 0.4 1 calc R U P D 2 C51 C 0.2690(3) 1.2230(3) 0.3059(3) 0.092(2) Uani 1 1 d . . . . . H51A H 0.3083 1.2290 0.3187 0.110 Uiso 1 1 calc R U . . . H51B H 0.2545 1.2352 0.2651 0.110 Uiso 1 1 calc R U . . . C52 C 0.2455(3) 1.2657(3) 0.3401(3) 0.094(2) Uani 1 1 d . . . . . H52A H 0.2591 1.2522 0.3806 0.113 Uiso 1 1 calc R U . . . H52B H 0.2062 1.2601 0.3265 0.113 Uiso 1 1 calc R U . . . C53 C 0.2587(4) 1.3385(4) 0.3361(4) 0.136(4) Uani 1 1 d . . . . . H53A H 0.2981 1.3437 0.3491 0.163 Uiso 1 1 calc R U . . . H53B H 0.2448 1.3518 0.2956 0.163 Uiso 1 1 calc R U . . . C54 C 0.2364(6) 1.3822(5) 0.3702(7) 0.230(4) Uani 1 1 d . U . . . H54A H 0.2508 1.3710 0.4112 0.276 Uiso 1 1 calc R U . . . H54B H 0.1969 1.3787 0.3575 0.276 Uiso 1 1 calc R U . . . C55 C 0.2539(6) 1.4526(5) 0.3600(7) 0.230(4) Uani 1 1 d . U . . . H55B H 0.2916 1.4575 0.3847 0.276 Uiso 1 1 calc R U . . . H55A H 0.2539 1.4541 0.3200 0.276 Uiso 1 1 calc R U . . . C56 C 0.2308(6) 1.4998(5) 0.3669(7) 0.230(4) Uani 1 1 d . U . . . H56C H 0.2487 1.5169 0.4053 0.276 Uiso 1 1 calc R U . . . H56B H 0.1937 1.4889 0.3627 0.276 Uiso 1 1 calc R U . . . H56A H 0.2314 1.5321 0.3383 0.276 Uiso 1 1 calc R U . . . C57 C 0.5455(2) 1.1034(2) 0.6106(2) 0.0545(14) Uani 1 1 d . . . . . H57A H 0.5535 1.1048 0.6525 0.065 Uiso 1 1 calc R U . . . H57B H 0.5800 1.0998 0.6034 0.065 Uiso 1 1 calc R U . . . C58 C 0.5198(3) 1.1669(2) 0.5859(2) 0.0559(15) Uani 1 1 d . . . . . H58A H 0.4838 1.1700 0.5898 0.067 Uiso 1 1 calc R U . . . H58B H 0.5156 1.1689 0.5448 0.067 Uiso 1 1 calc R U . . . C59 C 0.5544(3) 1.2230(2) 0.6171(2) 0.0553(15) Uani 1 1 d . . . . . H59A H 0.5601 1.2191 0.6585 0.066 Uiso 1 1 calc R U . . . H59B H 0.5898 1.2202 0.6118 0.066 Uiso 1 1 calc R U . . . C60 C 0.5300(3) 1.2888(2) 0.5967(2) 0.0610(16) Uani 1 1 d . . . . . H60A H 0.5240 1.2927 0.5552 0.073 Uiso 1 1 calc R U . . . H60B H 0.4948 1.2918 0.6024 0.073 Uiso 1 1 calc R U . . . C61 C 0.5647(3) 1.3439(2) 0.6274(2) 0.0602(16) Uani 1 1 d . . . . . H61B H 0.5995 1.3422 0.6205 0.072 Uiso 1 1 calc R U . . . H61A H 0.5717 1.3397 0.6690 0.072 Uiso 1 1 calc R U . . . C62 C 0.5380(3) 1.4085(3) 0.6071(3) 0.091(2) Uani 1 1 d . . . . . H62C H 0.5623 1.4432 0.6263 0.109 Uiso 1 1 calc R U . . . H62B H 0.5048 1.4115 0.6162 0.109 Uiso 1 1 calc R U . . . H62A H 0.5299 1.4122 0.5657 0.109 Uiso 1 1 calc R U . . . C63 C 0.5853(3) 0.9818(3) 0.6648(2) 0.0638(16) Uani 1 1 d . . . . . H63A H 0.6152 0.9890 0.6499 0.077 Uiso 1 1 calc R U . . . H63B H 0.5847 1.0186 0.6898 0.077 Uiso 1 1 calc R U . . . C64 C 0.5973(3) 0.9234(4) 0.7006(3) 0.103(3) Uani 1 1 d . . . . . H64A H 0.6068 0.8881 0.6790 0.124 Uiso 1 1 calc R U . . . H64B H 0.5650 0.9104 0.7097 0.124 Uiso 1 1 calc R U . . . C65 C 0.6443(4) 0.9346(4) 0.7572(3) 0.122(3) Uani 1 1 d D . . . . H65A H 0.6786 0.9282 0.7500 0.146 Uiso 1 1 calc R U . E 1 H65B H 0.6432 0.9795 0.7696 0.146 Uiso 1 1 calc R U . E 1 C66A C 0.6423(9) 0.8894(8) 0.8057(6) 0.143(6) Uiso 0.6 1 d D . P F 1 H66A H 0.6049 0.8868 0.8057 0.172 Uiso 0.6 1 calc R U P F 1 H66B H 0.6531 0.8459 0.7978 0.172 Uiso 0.6 1 calc R U P F 1 C67A C 0.6783(10) 0.9103(10) 0.8651(7) 0.202(9) Uiso 0.6 1 d D . P F 1 H67A H 0.6627 0.9467 0.8799 0.243 Uiso 0.6 1 calc R U P F 1 H67B H 0.7147 0.9218 0.8653 0.243 Uiso 0.6 1 calc R U P F 1 C68A C 0.6785(14) 0.8477(11) 0.8993(11) 0.259(13) Uiso 0.6 1 d D . P F 1 H68A H 0.6920 0.8121 0.8820 0.311 Uiso 0.6 1 calc R U P F 1 H68B H 0.6420 0.8381 0.8985 0.311 Uiso 0.6 1 calc R U P F 1 H68C H 0.7017 0.8534 0.9390 0.311 Uiso 0.6 1 calc R U P F 1 C66B C 0.6621(13) 0.8681(9) 0.7848(13) 0.195(14) Uiso 0.4 1 d D . P F 2 H66C H 0.6699 0.8404 0.7561 0.234 Uiso 0.4 1 calc R U P F 2 H66D H 0.6961 0.8738 0.8168 0.234 Uiso 0.4 1 calc R U P F 2 C67B C 0.6225(16) 0.8325(15) 0.8079(16) 0.235(18) Uiso 0.4 1 d D . P F 2 H67C H 0.5887 0.8248 0.7763 0.282 Uiso 0.4 1 calc R U P F 2 H67D H 0.6377 0.7904 0.8234 0.282 Uiso 0.4 1 calc R U P F 2 C68B C 0.611(2) 0.872(2) 0.8551(18) 0.31(3) Uiso 0.4 1 d D . P F 2 H68D H 0.5826 0.8504 0.8660 0.368 Uiso 0.4 1 calc R U P F 2 H68E H 0.5993 0.9148 0.8409 0.368 Uiso 0.4 1 calc R U P F 2 H68F H 0.6435 0.8744 0.8884 0.368 Uiso 0.4 1 calc R U P F 2 C69 C 0.4736(3) 0.5713(3) 0.6103(3) 0.101(3) Uani 1 1 d . . . . . H69A H 0.5078 0.5952 0.6234 0.121 Uiso 1 1 calc R U . . . H69B H 0.4811 0.5278 0.5989 0.121 Uiso 1 1 calc R U . . . C70 C 0.4491(5) 0.5659(6) 0.6626(4) 0.191(7) Uani 1 1 d . . . . . H70A H 0.4248 0.6026 0.6603 0.229 Uiso 1 1 calc R U . . . H70B H 0.4276 0.5262 0.6576 0.229 Uiso 1 1 calc R U . . . C71 C 0.4921(7) 0.5651(8) 0.7232(8) 0.250(9) Uani 1 1 d . . . . . H71A H 0.4777 0.5442 0.7509 0.300 Uiso 1 1 calc R U . . . H71B H 0.5242 0.5412 0.7224 0.300 Uiso 1 1 calc R U . . . C72 C 0.5056(7) 0.6292(6) 0.7390(6) 0.216(8) Uani 1 1 d . . . . . H72A H 0.4743 0.6525 0.7427 0.259 Uiso 1 1 calc R U . . . H72B H 0.5178 0.6512 0.7101 0.259 Uiso 1 1 calc R U . . . C73 C 0.5553(6) 0.6268(6) 0.8024(5) 0.168(5) Uani 1 1 d . . . . . H73B H 0.5420 0.6111 0.8330 0.201 Uiso 1 1 calc R U . . . H73A H 0.5848 0.5987 0.8004 0.201 Uiso 1 1 calc R U . . . C74 C 0.5729(8) 0.6937(7) 0.8122(7) 0.290(12) Uani 1 1 d . . . . . H74A H 0.5416 0.7217 0.8050 0.347 Uiso 1 1 calc R U . . . H74B H 0.5926 0.7052 0.7864 0.347 Uiso 1 1 calc R U . . . H74C H 0.5962 0.6989 0.8519 0.347 Uiso 1 1 calc R U . . . C75 C 0.3841(3) 0.5008(3) 0.5193(3) 0.081(2) Uani 1 1 d . . . . . H75A H 0.4010 0.4866 0.5593 0.097 Uiso 1 1 calc R U . . . H75B H 0.3453 0.4921 0.5085 0.097 Uiso 1 1 calc R U . . . C76 C 0.4067(3) 0.4615(3) 0.4811(3) 0.0737(19) Uani 1 1 d . . . . . H76A H 0.4459 0.4680 0.4925 0.088 Uiso 1 1 calc R U . . . H76B H 0.3906 0.4756 0.4409 0.088 Uiso 1 1 calc R U . . . C77 C 0.3945(3) 0.3893(3) 0.4862(3) 0.083(2) Uani 1 1 d . . . . . H77A H 0.4098 0.3762 0.5267 0.100 Uiso 1 1 calc R U . . . H77B H 0.3553 0.3835 0.4745 0.100 Uiso 1 1 calc R U . . . C78 C 0.4162(3) 0.3459(3) 0.4506(3) 0.0775(19) Uani 1 1 d . . . . . H78A H 0.4556 0.3507 0.4626 0.093 Uiso 1 1 calc R U . . . H78B H 0.4014 0.3589 0.4100 0.093 Uiso 1 1 calc R U . . . C79 C 0.4022(3) 0.2747(3) 0.4562(3) 0.090(2) Uani 1 1 d . . . . . H79B H 0.4151 0.2626 0.4971 0.109 Uiso 1 1 calc R U . . . H79A H 0.3628 0.2697 0.4421 0.109 Uiso 1 1 calc R U . . . C80 C 0.4262(3) 0.2296(3) 0.4238(4) 0.116(3) Uani 1 1 d . . . . . H80C H 0.4148 0.1857 0.4278 0.139 Uiso 1 1 calc R U . . . H80B H 0.4653 0.2322 0.4392 0.139 Uiso 1 1 calc R U . . . H80A H 0.4141 0.2416 0.3833 0.139 Uiso 1 1 calc R U . . . C81 C 0.1527(2) 0.8267(3) 0.4132(2) 0.0510(14) Uani 1 1 d . . . . . C82 C 0.1074(3) 0.8508(3) 0.3677(2) 0.0606(16) Uani 1 1 d . . . . . C83 C 0.0644(3) 0.8196(4) 0.3280(2) 0.079(2) Uani 1 1 d . . . . . H83 H 0.0616 0.7742 0.3272 0.094 Uiso 1 1 calc R U . . . C84 C 0.0273(3) 0.8565(5) 0.2909(3) 0.103(3) Uani 1 1 d . . . . . H84 H -0.0023 0.8364 0.2634 0.123 Uiso 1 1 calc R U . . . C85 C 0.0308(3) 0.9216(5) 0.2913(3) 0.099(3) Uani 1 1 d . . . . . H85 H 0.0036 0.9452 0.2637 0.119 Uiso 1 1 calc R U . . . C86 C 0.0724(3) 0.9553(4) 0.3304(3) 0.084(2) Uani 1 1 d . . . . . H86 H 0.0743 1.0008 0.3309 0.101 Uiso 1 1 calc R U . . . C87 C 0.1121(2) 0.9163(3) 0.3696(2) 0.0607(17) Uani 1 1 d . . . . . C88 C 0.1594(3) 0.9328(3) 0.4160(2) 0.0536(15) Uani 1 1 d . . . . . C89 C 0.2199(3) 1.0061(2) 0.4716(2) 0.0548(16) Uani 1 1 d . . . . . C90 C 0.2410(3) 1.0704(3) 0.4860(2) 0.068(2) Uani 1 1 d . . . . . C91 C 0.2201(4) 1.1299(3) 0.4617(3) 0.097(3) Uani 1 1 d . . . . . H91 H 0.1873 1.1331 0.4310 0.117 Uiso 1 1 calc R U . . . C92 C 0.2502(6) 1.1827(4) 0.4850(4) 0.132(4) Uani 1 1 d . . . . . H92 H 0.2382 1.2236 0.4691 0.158 Uiso 1 1 calc R U . . . C93 C 0.2972(5) 1.1791(3) 0.5307(4) 0.134(4) Uani 1 1 d . . . . . H93 H 0.3158 1.2175 0.5458 0.161 Uiso 1 1 calc R U . . . C94 C 0.3184(4) 1.1200(3) 0.5555(3) 0.097(3) Uani 1 1 d . . . . . H94 H 0.3512 1.1167 0.5862 0.116 Uiso 1 1 calc R U . . . C95 C 0.2875(3) 1.0668(2) 0.5313(3) 0.0652(18) Uani 1 1 d . . . . . C96 C 0.2962(3) 0.9987(2) 0.5460(2) 0.0520(15) Uani 1 1 d . . . . . C97 C 0.3445(2) 0.9156(2) 0.60133(19) 0.0459(13) Uani 1 1 d . . . . . C98 C 0.3884(2) 0.8911(3) 0.64808(19) 0.0511(13) Uani 1 1 d . . . . . C99 C 0.4294(3) 0.9227(3) 0.6905(2) 0.0645(17) Uani 1 1 d . . . . . H99 H 0.4325 0.9681 0.6913 0.077 Uiso 1 1 calc R U . . . C100 C 0.4645(3) 0.8852(4) 0.7305(2) 0.0760(19) Uani 1 1 d . . . . . H100 H 0.4929 0.9050 0.7597 0.091 Uiso 1 1 calc R U . . . C101 C 0.4601(3) 0.8196(4) 0.7299(2) 0.079(2) Uani 1 1 d . . . . . H101 H 0.4856 0.7957 0.7590 0.095 Uiso 1 1 calc R U . . . C102 C 0.4200(3) 0.7867(3) 0.6886(2) 0.0674(17) Uani 1 1 d . . . . . H102 H 0.4178 0.7413 0.6881 0.081 Uiso 1 1 calc R U . . . C103 C 0.3828(2) 0.8252(3) 0.6475(2) 0.0494(13) Uani 1 1 d . . . . . C104 C 0.3367(2) 0.8090(2) 0.59970(19) 0.0420(12) Uani 1 1 d . . . . . C105 C 0.2762(2) 0.7363(2) 0.5425(2) 0.0452(13) Uani 1 1 d . . . . . C106 C 0.2568(3) 0.6717(2) 0.5286(2) 0.0524(14) Uani 1 1 d . . . . . C107 C 0.2747(3) 0.6128(3) 0.5548(3) 0.0676(17) Uani 1 1 d . . . . . H107 H 0.3066 0.6101 0.5868 0.081 Uiso 1 1 calc R U . . . C108 C 0.2448(4) 0.5584(3) 0.5331(4) 0.087(2) Uani 1 1 d . . . . . H108 H 0.2553 0.5180 0.5507 0.105 Uiso 1 1 calc R U . . . C109 C 0.2004(4) 0.5635(3) 0.4864(4) 0.097(3) Uani 1 1 d . . . . . H109 H 0.1809 0.5254 0.4721 0.117 Uiso 1 1 calc R U . . . C110 C 0.1812(3) 0.6210(3) 0.4579(3) 0.0805(19) Uani 1 1 d . . . . . H110 H 0.1501 0.6229 0.4251 0.097 Uiso 1 1 calc R U . . . C111 C 0.2112(3) 0.6756(2) 0.4812(2) 0.0588(16) Uani 1 1 d . . . . . C112 C 0.2029(3) 0.7437(3) 0.4669(2) 0.0519(14) Uani 1 1 d . . . . . C113 C 0.1309(2) 0.7520(3) 0.5445(2) 0.0515(14) Uani 1 1 d . . . . . C114 C 0.0816(2) 0.7256(3) 0.5043(2) 0.0553(15) Uani 1 1 d . . . . . C115 C 0.0629(3) 0.6636(3) 0.4932(3) 0.0703(17) Uani 1 1 d . . . . . H115 H 0.0830 0.6283 0.5135 0.084 Uiso 1 1 calc R U . . . C116 C 0.0140(3) 0.6546(3) 0.4516(3) 0.083(2) Uani 1 1 d . . . . . H116 H 0.0002 0.6125 0.4427 0.099 Uiso 1 1 calc R U . . . C117 C -0.0154(3) 0.7064(4) 0.4226(3) 0.082(2) Uani 1 1 d . . . . . H117 H -0.0493 0.6988 0.3945 0.098 Uiso 1 1 calc R U . . . C118 C 0.0029(3) 0.7689(4) 0.4331(2) 0.0725(18) Uani 1 1 d . . . . . H118 H -0.0176 0.8040 0.4129 0.087 Uiso 1 1 calc R U . . . C119 C 0.0527(2) 0.7779(3) 0.4744(2) 0.0590(15) Uani 1 1 d . . . . . C120 C 0.0841(2) 0.8349(3) 0.4955(2) 0.0542(14) Uani 1 1 d . . . . . C121 C 0.0932(2) 0.9459(3) 0.5000(2) 0.0510(14) Uani 1 1 d . . . . . C122 C 0.0714(3) 1.0100(3) 0.4847(2) 0.0604(16) Uani 1 1 d . . . . . C123 C 0.0232(3) 1.0310(3) 0.4454(2) 0.0705(18) Uani 1 1 d . . . . . H123 H -0.0026 1.0019 0.4224 0.085 Uiso 1 1 calc R U . . . C124 C 0.0150(3) 1.0964(4) 0.4420(3) 0.088(2) Uani 1 1 d . . . . . H124 H -0.0174 1.1122 0.4157 0.105 Uiso 1 1 calc R U . . . C125 C 0.0515(3) 1.1398(4) 0.4748(3) 0.084(2) Uani 1 1 d . . . . . H125 H 0.0438 1.1844 0.4702 0.101 Uiso 1 1 calc R U . . . C126 C 0.0998(3) 1.1195(3) 0.5148(3) 0.081(2) Uani 1 1 d . . . . . H126 H 0.1251 1.1488 0.5381 0.097 Uiso 1 1 calc R U . . . C127 C 0.1086(3) 1.0524(3) 0.5183(2) 0.0624(17) Uani 1 1 d . . . . . C128 C 0.1531(3) 1.0139(3) 0.5539(2) 0.0550(15) Uani 1 1 d . . . . . C129 C 0.2310(3) 1.0040(3) 0.6330(2) 0.0566(15) Uani 1 1 d . . . . . C130 C 0.2725(3) 1.0316(3) 0.6827(2) 0.0663(17) Uani 1 1 d . . . . . C131 C 0.2867(3) 1.0940(3) 0.6995(3) 0.085(2) Uani 1 1 d . . . . . H131 H 0.2680 1.1294 0.6779 0.102 Uiso 1 1 calc R U . . . C132 C 0.3302(4) 1.1029(4) 0.7504(3) 0.108(3) Uani 1 1 d . . . . . H132 H 0.3413 1.1451 0.7632 0.129 Uiso 1 1 calc R U . . . C133 C 0.3566(4) 1.0521(4) 0.7813(3) 0.104(3) Uani 1 1 d . . . . . H133 H 0.3861 1.0602 0.8147 0.125 Uiso 1 1 calc R U . . . C134 C 0.3421(3) 0.9885(3) 0.7660(3) 0.083(2) Uani 1 1 d . . . . . H134 H 0.3601 0.9534 0.7887 0.099 Uiso 1 1 calc R U . . . C135 C 0.2993(3) 0.9796(3) 0.7151(2) 0.0632(16) Uani 1 1 d . . . . . C136 C 0.2752(2) 0.9214(3) 0.6851(2) 0.0546(15) Uani 1 1 d . . . . . C137 C 0.2652(2) 0.8103(3) 0.6816(2) 0.0518(15) Uani 1 1 d . . . . . C138 C 0.2779(2) 0.7479(3) 0.7071(2) 0.0516(14) Uani 1 1 d . . . . . C139 C 0.3168(3) 0.7266(3) 0.7571(2) 0.0624(16) Uani 1 1 d . . . . . H139 H 0.3413 0.7553 0.7822 0.075 Uiso 1 1 calc R U . . . C140 C 0.3179(3) 0.6609(3) 0.7682(3) 0.0722(19) Uani 1 1 d . . . . . H140 H 0.3432 0.6452 0.8024 0.087 Uiso 1 1 calc R U . . . C141 C 0.2841(3) 0.6179(3) 0.7318(2) 0.0707(18) Uani 1 1 d . . . . . H141 H 0.2877 0.5734 0.7403 0.085 Uiso 1 1 calc R U . . . C142 C 0.2446(3) 0.6392(3) 0.6825(2) 0.0638(16) Uani 1 1 d . . . . . H142 H 0.2200 0.6102 0.6578 0.077 Uiso 1 1 calc R U . . . C143 C 0.2428(2) 0.7043(3) 0.6709(2) 0.0516(14) Uani 1 1 d . . . . . C144 C 0.2071(3) 0.7420(3) 0.6236(2) 0.0507(14) Uani 1 1 d . . . . . C145 C 0.0886(10) 1.2154(11) 0.3198(9) 0.338(12) Uiso 1 1 d . . . . . H14A H 0.1067 1.2340 0.2948 0.507 Uiso 1 1 calc R U . . . H14B H 0.1117 1.2191 0.3597 0.507 Uiso 1 1 calc R U . . . H14C H 0.0550 1.2385 0.3146 0.507 Uiso 1 1 calc R U . . . C146 C 0.0779(9) 1.1531(9) 0.3065(8) 0.264(8) Uiso 1 1 d . . . . . H14D H 0.0703 1.1291 0.3375 0.316 Uiso 1 1 calc R U . . . H14E H 0.1069 1.1318 0.2964 0.316 Uiso 1 1 calc R U . . . C147 C 0.0252(11) 1.1632(12) 0.2521(10) 0.330(13) Uiso 1 1 d . . . . . H14F H -0.0020 1.1885 0.2622 0.396 Uiso 1 1 calc R U . . . H14G H 0.0338 1.1850 0.2207 0.396 Uiso 1 1 calc R U . . . C148 C 0.0115(11) 1.1137(12) 0.2403(10) 0.331(13) Uiso 1 1 d . . . . . H14H H 0.0092 1.0911 0.2746 0.397 Uiso 1 1 calc R U . . . H14I H 0.0382 1.0910 0.2272 0.397 Uiso 1 1 calc R U . . . C149 C -0.0459(8) 1.1102(8) 0.1908(7) 0.231(7) Uiso 1 1 d . . . . . H14J H -0.0749 1.1191 0.2067 0.277 Uiso 1 1 calc R U . . . H14K H -0.0478 1.1421 0.1606 0.277 Uiso 1 1 calc R U . . . C150 C -0.0513(11) 1.0420(12) 0.1662(10) 0.370(13) Uiso 1 1 d . . . . . H15A H -0.0890 1.0293 0.1533 0.556 Uiso 1 1 calc R U . . . H15B H -0.0305 1.0123 0.1958 0.556 Uiso 1 1 calc R U . . . H15C H -0.0377 1.0410 0.1339 0.556 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 Tb1 0.04003(17) 0.03808(13) 0.03286(11) -0.00201(10) 0.00807(10) 0.00104(12) Dy1 0.04128(17) 0.05037(15) 0.03355(12) 0.00202(10) 0.00877(10) 0.00741(13) N1 0.047(3) 0.039(2) 0.042(2) -0.0025(17) 0.011(2) 0.001(2) N2 0.050(3) 0.050(3) 0.031(2) -0.0022(18) 0.007(2) -0.004(2) N3 0.043(3) 0.042(2) 0.038(2) -0.0019(17) 0.012(2) -0.004(2) N4 0.044(3) 0.043(2) 0.044(2) 0.0028(18) 0.008(2) 0.001(2) N5 0.042(3) 0.040(2) 0.037(2) 0.0006(16) 0.008(2) 0.000(2) N6 0.040(3) 0.047(2) 0.043(2) 0.0006(19) 0.012(2) 0.004(2) N7 0.047(3) 0.041(2) 0.042(2) -0.0053(17) 0.012(2) 0.002(2) N8 0.052(3) 0.047(2) 0.043(2) -0.0091(19) 0.012(2) -0.002(2) N9 0.042(3) 0.055(3) 0.0360(19) 0.005(2) 0.0053(18) 0.013(2) N10 0.063(4) 0.068(3) 0.038(2) 0.011(2) 0.013(2) 0.017(3) N11 0.053(3) 0.043(2) 0.041(2) 0.0030(18) 0.011(2) 0.009(2) N12 0.061(4) 0.044(3) 0.048(2) -0.011(2) 0.015(2) -0.006(2) N13 0.042(3) 0.043(2) 0.0340(18) 0.0000(18) 0.0070(18) 0.005(2) N14 0.047(3) 0.046(2) 0.042(2) 0.0057(18) 0.016(2) 0.009(2) N15 0.041(3) 0.044(2) 0.042(2) -0.0008(19) 0.011(2) 0.000(2) N16 0.044(3) 0.063(3) 0.045(2) -0.011(2) 0.009(2) -0.011(2) N17 0.035(3) 0.066(3) 0.040(2) 0.0044(19) 0.007(2) 0.003(2) N18 0.046(3) 0.076(3) 0.045(2) 0.007(2) 0.011(2) 0.011(3) N19 0.053(3) 0.056(3) 0.044(2) 0.001(2) 0.018(2) 0.015(2) N20 0.070(4) 0.059(3) 0.053(3) -0.001(2) 0.026(3) 0.018(3) N21 0.054(3) 0.057(3) 0.042(2) -0.0034(19) 0.018(2) 0.010(2) N22 0.046(3) 0.069(3) 0.035(2) 0.004(2) 0.0087(19) 0.004(3) N23 0.038(3) 0.063(3) 0.036(2) 0.0076(19) 0.006(2) 0.008(2) N24 0.041(3) 0.066(3) 0.045(2) 0.011(2) 0.011(2) 0.003(2) C1 0.050(4) 0.051(3) 0.034(2) -0.006(2) 0.013(3) 0.001(3) C2 0.046(4) 0.054(3) 0.042(3) -0.008(2) 0.011(3) -0.006(3) C3 0.063(5) 0.051(3) 0.051(3) -0.013(2) 0.019(3) -0.012(3) C4 0.056(4) 0.064(4) 0.044(3) -0.018(3) 0.019(3) -0.017(3) C5 0.056(4) 0.074(4) 0.038(3) -0.008(3) 0.013(3) -0.009(3) C6 0.060(4) 0.059(3) 0.038(3) -0.006(2) 0.015(3) -0.002(3) C7 0.047(4) 0.054(3) 0.039(3) -0.004(2) 0.014(3) -0.005(3) C8 0.055(4) 0.048(3) 0.038(3) -0.007(2) 0.015(3) 0.001(3) C9 0.046(4) 0.048(3) 0.043(3) -0.001(2) 0.010(3) 0.003(3) C10 0.054(4) 0.051(3) 0.039(3) 0.003(2) 0.006(3) -0.004(3) C11 0.061(5) 0.056(3) 0.056(3) 0.006(3) -0.003(3) 0.004(3) C12 0.069(5) 0.070(4) 0.070(4) 0.019(3) -0.001(3) 0.008(4) C13 0.074(5) 0.055(3) 0.079(4) 0.017(3) 0.003(4) 0.000(3) C14 0.058(4) 0.054(3) 0.060(3) 0.014(3) 0.002(3) -0.010(3) C15 0.052(4) 0.046(3) 0.052(3) 0.010(2) 0.010(3) 0.001(3) C16 0.043(4) 0.047(3) 0.041(3) 0.003(2) 0.008(3) 0.004(3) C17 0.044(4) 0.049(3) 0.040(3) -0.004(2) 0.012(3) -0.003(3) C18 0.037(3) 0.043(3) 0.045(3) 0.001(2) 0.012(2) 0.003(3) C19 0.048(4) 0.048(3) 0.045(3) 0.001(2) 0.012(3) 0.002(3) C20 0.042(4) 0.052(3) 0.042(3) -0.002(2) 0.011(3) -0.005(3) C21 0.041(4) 0.062(3) 0.044(3) -0.001(2) 0.010(3) -0.002(3) C22 0.045(4) 0.049(3) 0.050(3) 0.001(2) 0.012(3) 0.002(3) C23 0.039(4) 0.048(3) 0.043(3) -0.005(2) 0.012(3) -0.003(3) C24 0.044(3) 0.046(3) 0.039(2) -0.002(2) 0.011(2) 0.000(3) C25 0.049(4) 0.039(3) 0.043(3) 0.001(2) 0.017(3) 0.007(3) C26 0.048(4) 0.049(3) 0.050(3) 0.002(2) 0.019(3) 0.008(3) C27 0.055(4) 0.051(3) 0.065(3) 0.001(3) 0.014(3) 0.012(3) C28 0.076(5) 0.052(3) 0.077(4) 0.015(3) 0.021(4) 0.021(3) C29 0.087(6) 0.039(3) 0.083(4) 0.002(3) 0.031(4) 0.015(3) C30 0.070(5) 0.044(3) 0.066(3) -0.002(3) 0.025(3) 0.005(3) C31 0.057(4) 0.043(3) 0.052(3) -0.002(2) 0.022(3) 0.007(3) C32 0.054(4) 0.047(3) 0.048(3) -0.005(2) 0.021(3) 0.001(3) C33 0.067(4) 0.066(4) 0.061(3) -0.020(3) 0.016(3) -0.012(4) C34 0.068(5) 0.067(4) 0.063(3) -0.019(3) 0.019(3) -0.014(3) C35 0.061(5) 0.067(4) 0.054(3) -0.017(3) 0.015(3) -0.016(3) C36 0.070(5) 0.074(4) 0.062(4) -0.011(3) 0.012(3) -0.015(4) C37 0.075(5) 0.059(3) 0.064(3) -0.006(3) 0.011(3) -0.015(3) C38 0.107(8) 0.066(4) 0.127(6) -0.003(4) -0.026(5) -0.003(5) C39 0.060(5) 0.106(5) 0.053(3) -0.015(3) 0.008(3) -0.008(4) C45 0.112(8) 0.090(5) 0.077(5) 0.024(4) -0.010(5) 0.007(5) C46 0.221(15) 0.154(9) 0.091(6) 0.047(6) 0.038(7) 0.044(9) C51 0.094(7) 0.065(4) 0.093(5) 0.025(4) 0.002(4) -0.005(4) C52 0.067(6) 0.081(5) 0.114(6) 0.006(4) 0.000(5) -0.004(4) C53 0.088(8) 0.074(5) 0.195(9) 0.038(6) -0.023(7) -0.021(5) C54 0.124(7) 0.097(5) 0.437(12) -0.078(7) 0.047(7) -0.012(4) C55 0.124(7) 0.097(5) 0.437(12) -0.078(7) 0.047(7) -0.012(4) C56 0.124(7) 0.097(5) 0.437(12) -0.078(7) 0.047(7) -0.012(4) C57 0.048(4) 0.059(3) 0.052(3) -0.007(2) 0.010(3) -0.008(3) C58 0.057(4) 0.058(3) 0.050(3) -0.005(2) 0.013(3) -0.010(3) C59 0.056(4) 0.054(3) 0.051(3) -0.006(2) 0.011(3) -0.011(3) C60 0.061(5) 0.061(3) 0.056(3) 0.006(3) 0.013(3) 0.000(3) C61 0.065(5) 0.054(3) 0.056(3) -0.004(2) 0.012(3) -0.005(3) C62 0.098(7) 0.057(4) 0.091(5) 0.010(3) -0.005(4) -0.004(4) C63 0.047(4) 0.070(4) 0.060(3) 0.004(3) -0.001(3) -0.004(3) C64 0.068(6) 0.121(6) 0.088(5) 0.034(4) -0.019(4) -0.022(5) C65 0.079(7) 0.099(6) 0.128(6) 0.045(5) -0.048(5) -0.009(5) C69 0.090(7) 0.071(4) 0.128(6) 0.034(4) 0.016(5) 0.037(4) C70 0.117(10) 0.300(15) 0.124(7) 0.163(10) -0.004(7) 0.013(9) C71 0.25(2) 0.203(16) 0.35(2) 0.143(17) 0.170(19) 0.041(14) C72 0.37(3) 0.105(9) 0.176(12) -0.021(8) 0.098(14) 0.008(12) C73 0.238(16) 0.166(11) 0.129(8) 0.034(8) 0.101(10) 0.072(11) C74 0.47(4) 0.152(12) 0.33(2) 0.093(13) 0.24(2) 0.167(17) C75 0.104(7) 0.051(3) 0.097(5) 0.007(3) 0.045(5) 0.013(4) C76 0.081(6) 0.048(3) 0.088(4) 0.003(3) 0.022(4) 0.001(3) C77 0.104(7) 0.045(3) 0.103(5) -0.001(3) 0.036(5) 0.008(4) C78 0.066(5) 0.053(3) 0.104(5) -0.009(3) 0.014(4) 0.003(3) C79 0.072(6) 0.058(4) 0.125(6) -0.020(4) 0.010(5) 0.002(4) C80 0.076(7) 0.070(5) 0.188(8) -0.047(5) 0.024(6) 0.000(4) C81 0.042(4) 0.078(4) 0.033(3) -0.005(3) 0.013(3) -0.002(3) C82 0.043(4) 0.091(5) 0.043(3) -0.001(3) 0.008(3) 0.004(3) C83 0.054(5) 0.126(6) 0.048(3) -0.003(4) 0.006(3) 0.000(4) C84 0.070(6) 0.163(9) 0.061(4) 0.005(5) 0.003(4) 0.000(6) C85 0.052(5) 0.177(9) 0.050(4) 0.023(5) -0.009(4) 0.029(6) C86 0.065(6) 0.124(6) 0.060(4) 0.026(4) 0.014(4) 0.030(5) C87 0.045(4) 0.105(5) 0.032(3) 0.013(3) 0.013(3) 0.020(4) C88 0.050(4) 0.069(4) 0.043(3) 0.009(3) 0.017(3) 0.012(3) C89 0.083(5) 0.041(3) 0.053(3) 0.005(2) 0.040(4) 0.015(3) C90 0.103(7) 0.052(3) 0.058(4) 0.006(3) 0.037(4) 0.020(4) C91 0.158(9) 0.045(4) 0.091(4) 0.011(4) 0.044(5) 0.028(5) C92 0.238(15) 0.049(5) 0.112(7) 0.012(5) 0.061(8) 0.021(6) C93 0.236(15) 0.040(4) 0.127(7) -0.013(4) 0.060(8) -0.019(6) C94 0.140(8) 0.052(4) 0.097(5) -0.012(4) 0.037(5) -0.017(4) C95 0.096(6) 0.041(3) 0.065(4) -0.007(3) 0.034(4) -0.002(3) C96 0.067(5) 0.046(3) 0.047(3) -0.005(2) 0.024(3) 0.004(3) C97 0.042(4) 0.058(3) 0.036(3) -0.010(2) 0.011(3) -0.005(3) C98 0.046(4) 0.065(3) 0.039(3) -0.007(2) 0.010(3) -0.001(3) C99 0.045(4) 0.093(4) 0.046(3) -0.012(3) 0.002(3) -0.006(4) C100 0.053(5) 0.109(6) 0.058(4) -0.019(4) 0.007(3) -0.013(4) C101 0.050(5) 0.125(6) 0.047(3) 0.011(4) -0.006(3) 0.023(4) C102 0.058(5) 0.091(4) 0.049(3) 0.009(3) 0.013(3) 0.017(4) C103 0.036(4) 0.070(4) 0.041(3) 0.008(2) 0.012(3) 0.009(3) C104 0.037(4) 0.050(3) 0.037(3) 0.000(2) 0.010(2) 0.005(3) C105 0.047(4) 0.045(3) 0.050(3) 0.002(2) 0.024(3) 0.004(3) C106 0.056(4) 0.046(3) 0.060(3) 0.001(2) 0.026(3) -0.001(3) C107 0.072(5) 0.049(3) 0.089(4) 0.007(3) 0.036(4) 0.006(3) C108 0.100(7) 0.045(4) 0.126(6) 0.003(4) 0.049(6) -0.009(4) C109 0.118(8) 0.042(4) 0.140(7) -0.015(4) 0.054(6) -0.020(4) C110 0.082(6) 0.070(4) 0.092(4) -0.022(4) 0.032(4) -0.019(4) C111 0.068(5) 0.045(3) 0.071(4) -0.009(3) 0.033(4) -0.011(3) C112 0.045(4) 0.060(3) 0.050(3) -0.013(3) 0.014(3) -0.008(3) C113 0.048(4) 0.063(4) 0.048(3) 0.006(3) 0.020(3) 0.002(3) C114 0.046(4) 0.071(4) 0.046(3) 0.004(3) 0.012(3) 0.002(3) C115 0.056(5) 0.082(4) 0.071(4) 0.003(3) 0.017(4) -0.012(4) C116 0.069(6) 0.082(5) 0.087(5) -0.002(4) 0.011(4) -0.012(4) C117 0.055(5) 0.105(6) 0.070(4) -0.008(4) -0.001(3) -0.013(4) C118 0.046(4) 0.106(5) 0.056(3) -0.002(3) 0.004(3) -0.002(4) C119 0.043(4) 0.086(4) 0.047(3) 0.000(3) 0.014(3) 0.001(3) C120 0.041(4) 0.077(4) 0.045(3) 0.007(3) 0.014(3) 0.006(3) C121 0.046(4) 0.069(4) 0.040(3) 0.011(3) 0.016(3) 0.015(3) C122 0.058(5) 0.075(4) 0.053(3) 0.012(3) 0.026(3) 0.027(4) C123 0.059(5) 0.091(5) 0.062(4) 0.021(3) 0.021(3) 0.036(4) C124 0.076(6) 0.109(6) 0.078(4) 0.028(4) 0.025(4) 0.047(5) C125 0.099(7) 0.079(5) 0.079(4) 0.025(4) 0.036(4) 0.045(5) C126 0.105(6) 0.083(5) 0.067(4) 0.009(3) 0.046(4) 0.032(4) C127 0.077(5) 0.064(4) 0.055(3) 0.010(3) 0.033(3) 0.027(4) C128 0.060(5) 0.064(4) 0.044(3) 0.001(3) 0.022(3) 0.013(3) C129 0.059(5) 0.066(4) 0.048(3) -0.011(3) 0.021(3) 0.007(3) C130 0.067(5) 0.071(4) 0.060(3) -0.017(3) 0.020(3) 0.001(4) C131 0.087(6) 0.072(4) 0.087(5) -0.023(4) 0.016(4) 0.000(4) C132 0.107(8) 0.084(5) 0.110(6) -0.043(5) 0.005(5) -0.014(5) C133 0.081(7) 0.118(7) 0.090(5) -0.046(5) -0.004(5) -0.008(5) C134 0.075(6) 0.096(5) 0.067(4) -0.021(4) 0.009(4) -0.004(4) C135 0.058(5) 0.080(4) 0.049(3) -0.015(3) 0.015(3) 0.003(3) C136 0.049(4) 0.077(4) 0.039(3) -0.007(3) 0.016(3) 0.007(3) C137 0.047(4) 0.071(4) 0.036(3) 0.008(3) 0.013(3) 0.006(3) C138 0.036(4) 0.077(4) 0.045(3) 0.013(3) 0.016(3) 0.011(3) C139 0.053(4) 0.088(4) 0.043(3) 0.013(3) 0.012(3) 0.010(3) C140 0.058(5) 0.099(5) 0.056(3) 0.033(4) 0.014(3) 0.028(4) C141 0.064(5) 0.080(4) 0.067(4) 0.028(3) 0.020(3) 0.016(4) C142 0.061(4) 0.073(4) 0.059(3) 0.017(3) 0.021(3) 0.006(3) C143 0.048(4) 0.061(3) 0.049(3) 0.011(3) 0.020(3) 0.011(3) C144 0.047(4) 0.062(4) 0.045(3) 0.006(3) 0.018(3) 0.008(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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 '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_ _exptl_crystal_colour dark violet loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 5 0 -2 0.0763 30 -5 14 0.1130 8 -1 30 0.1100 -30 1 13 0.0878 -25 -21 -30 0.0665 -15 8 8 0.1420 -15 26 30 0.0945 7 -4 -30 0.0908 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 N7 Tb1 N1 73.11(14) . . N7 Tb1 N5 73.36(14) . . N1 Tb1 N5 115.09(14) . . N7 Tb1 N3 114.63(14) . . N1 Tb1 N3 73.32(13) . . N5 Tb1 N3 72.81(14) . . N7 Tb1 N11 152.84(13) . . N1 Tb1 N11 133.99(14) . . N5 Tb1 N11 91.93(14) . . N3 Tb1 N11 81.03(12) . . N7 Tb1 N9 133.56(14) . . N1 Tb1 N9 80.39(14) . . N5 Tb1 N9 153.04(13) . . N3 Tb1 N9 92.45(13) . . N11 Tb1 N9 63.00(14) . . N7 Tb1 N13 92.07(12) . . N1 Tb1 N13 152.27(12) . . N5 Tb1 N13 81.28(12) . . N3 Tb1 N13 134.35(12) . . N11 Tb1 N13 62.67(12) . . N9 Tb1 N13 94.44(12) . . N7 Tb1 N15 80.71(13) . . N1 Tb1 N15 91.62(13) . . N5 Tb1 N15 134.22(13) . . N3 Tb1 N15 152.94(14) . . N11 Tb1 N15 94.74(12) . . N9 Tb1 N15 62.39(13) . . N13 Tb1 N15 62.39(12) . . N7 Tb1 Dy1 122.56(9) . . N1 Tb1 Dy1 122.24(11) . . N5 Tb1 Dy1 122.67(8) . . N3 Tb1 Dy1 122.81(10) . . N11 Tb1 Dy1 47.34(9) . . N9 Tb1 Dy1 47.34(7) . . N13 Tb1 Dy1 47.10(9) . . N15 Tb1 Dy1 47.39(8) . . N19 Dy1 N17 73.42(16) . . N19 Dy1 N21 73.12(15) . . N17 Dy1 N21 114.96(15) . . N19 Dy1 N23 114.71(15) . . N17 Dy1 N23 72.71(15) . . N21 Dy1 N23 73.33(14) . . N19 Dy1 N13 142.11(14) . . N17 Dy1 N13 144.47(13) . . N21 Dy1 N13 84.69(14) . . N23 Dy1 N13 86.49(14) . . N19 Dy1 N11 83.90(15) . . N17 Dy1 N11 142.21(14) . . N21 Dy1 N11 85.53(14) . . N23 Dy1 N11 145.07(15) . . N13 Dy1 N11 63.70(13) . . N19 Dy1 N9 85.23(13) . . N17 Dy1 N9 84.24(13) . . N21 Dy1 N9 144.24(13) . . N23 Dy1 N9 142.41(14) . . N13 Dy1 N9 96.46(12) . . N11 Dy1 N9 63.74(13) . . N19 Dy1 N15 144.02(14) . . N17 Dy1 N15 85.73(14) . . N21 Dy1 N15 142.86(15) . . N23 Dy1 N15 85.24(13) . . N13 Dy1 N15 63.64(13) . . N11 Dy1 N15 96.27(12) . . N9 Dy1 N15 63.35(12) . . N19 Dy1 Tb1 121.59(10) . . N17 Dy1 Tb1 122.58(9) . . N21 Dy1 Tb1 122.46(11) . . N23 Dy1 Tb1 123.70(11) . . N13 Dy1 Tb1 48.37(7) . . N11 Dy1 Tb1 47.90(9) . . N9 Dy1 Tb1 48.09(9) . . N15 Dy1 Tb1 48.38(9) . . C8 N1 C1 108.0(4) . . C8 N1 Tb1 122.1(3) . . C1 N1 Tb1 124.9(3) . . C9 N2 C8 124.0(5) . . C16 N3 C9 108.3(4) . . C16 N3 Tb1 124.5(3) . . C9 N3 Tb1 121.9(3) . . C16 N4 C17 123.9(4) . . C24 N5 C17 107.1(4) . . C24 N5 Tb1 122.3(3) . . C17 N5 Tb1 125.0(3) . . C24 N6 C25 123.3(4) . . C25 N7 C32 108.0(4) . . C25 N7 Tb1 121.0(3) . . C32 N7 Tb1 122.7(4) . . C1 N8 C32 124.0(4) . . C88 N9 C81 106.3(4) . . C88 N9 Dy1 116.1(3) . . C81 N9 Dy1 116.4(3) . . C88 N9 Tb1 116.4(3) . . C81 N9 Tb1 116.4(3) . . Dy1 N9 Tb1 84.57(11) . . C89 N10 C88 122.6(5) . . C96 N11 C89 108.1(4) . . C96 N11 Dy1 118.1(3) . . C89 N11 Dy1 115.9(4) . . C96 N11 Tb1 114.0(4) . . C89 N11 Tb1 114.5(3) . . Dy1 N11 Tb1 84.76(11) . . C97 N12 C96 122.1(5) . . C104 N13 C97 106.9(4) . . C104 N13 Dy1 115.7(3) . . C97 N13 Dy1 116.2(3) . . C104 N13 Tb1 117.3(3) . . C97 N13 Tb1 115.4(3) . . Dy1 N13 Tb1 84.52(11) . . C104 N14 C105 121.8(4) . . C112 N15 C105 107.1(4) . . C112 N15 Dy1 116.4(4) . . C105 N15 Dy1 114.6(3) . . C112 N15 Tb1 116.2(3) . . C105 N15 Tb1 117.4(3) . . Dy1 N15 Tb1 84.23(11) . . C112 N16 C81 122.5(5) . . C120 N17 C113 108.1(5) . . C120 N17 Dy1 123.4(4) . . C113 N17 Dy1 122.6(4) . . C120 N18 C121 123.6(5) . . C128 N19 C121 107.8(5) . . C128 N19 Dy1 123.5(4) . . C121 N19 Dy1 123.6(3) . . C129 N20 C128 122.7(5) . . C129 N21 C136 109.6(5) . . C129 N21 Dy1 122.2(3) . . C136 N21 Dy1 123.3(3) . . C137 N22 C136 123.6(4) . . C137 N23 C144 108.3(4) . . C137 N23 Dy1 124.0(4) . . C144 N23 Dy1 122.4(3) . . C144 N24 C113 123.7(5) . . N8 C1 N1 126.8(5) . . N8 C1 C2 123.7(4) . . N1 C1 C2 109.5(4) . . C7 C2 C3 120.4(5) . . C7 C2 C1 106.2(4) . . C3 C2 C1 133.3(5) . . C4 C3 C2 118.4(5) . . C3 C4 C5 120.9(5) . . C3 C4 C33 121.3(5) . . C5 C4 C33 117.8(5) . . C6 C5 C4 120.3(5) . . C6 C5 C39 119.0(5) . . C4 C5 C39 120.7(5) . . C5 C6 C7 118.3(5) . . C2 C7 C6 121.7(5) . . C2 C7 C8 107.4(4) . . C6 C7 C8 131.0(5) . . N2 C8 N1 128.5(5) . . N2 C8 C7 122.5(5) . . N1 C8 C7 108.8(4) . . N2 C9 N3 127.3(4) . . N2 C9 C10 124.0(5) . . N3 C9 C10 108.6(4) . . C11 C10 C15 120.1(5) . . C11 C10 C9 132.7(5) . . C15 C10 C9 107.2(5) . . C12 C11 C10 119.7(6) . . C11 C12 C13 120.3(5) . . C11 C12 C45 119.5(6) . . C13 C12 C45 120.2(6) . . C14 C13 C12 119.8(5) . . C14 C13 C51 117.6(6) . . C12 C13 C51 122.6(6) . . C15 C14 C13 119.8(6) . . C14 C15 C10 120.3(5) . . C14 C15 C16 132.9(5) . . C10 C15 C16 106.7(4) . . N4 C16 N3 127.9(4) . . N4 C16 C15 122.9(5) . . N3 C16 C15 109.2(5) . . N4 C17 N5 126.3(5) . . N4 C17 C18 124.2(4) . . N5 C17 C18 109.5(4) . . C23 C18 C19 120.9(5) . . C23 C18 C17 107.1(4) . . C19 C18 C17 132.0(5) . . C20 C19 C18 119.2(5) . . C19 C20 C21 119.7(5) . . C19 C20 C57 121.6(5) . . C21 C20 C57 118.7(5) . . C22 C21 C20 120.2(5) . . C22 C21 C63 120.8(5) . . C20 C21 C63 119.0(5) . . C21 C22 C23 119.1(5) . . C22 C23 C18 120.9(5) . . C22 C23 C24 132.7(5) . . C18 C23 C24 106.4(4) . . N6 C24 N5 127.2(5) . . N6 C24 C23 123.2(5) . . N5 C24 C23 109.6(4) . . N6 C25 N7 127.6(4) . . N6 C25 C26 122.9(5) . . N7 C25 C26 109.4(4) . . C31 C26 C27 121.0(5) . . C31 C26 C25 106.5(5) . . C27 C26 C25 132.3(5) . . C28 C27 C26 118.6(6) . . C27 C28 C29 120.4(6) . . C27 C28 C69 116.5(6) . . C29 C28 C69 122.9(6) . . C30 C29 C28 120.3(5) . . C30 C29 C75 118.2(6) . . C28 C29 C75 121.4(6) . . C29 C30 C31 118.8(6) . . C26 C31 C30 120.7(5) . . C26 C31 C32 107.2(4) . . C30 C31 C32 131.9(6) . . N8 C32 N7 127.1(5) . . N8 C32 C31 124.3(5) . . N7 C32 C31 108.6(5) . . C34 C33 C4 116.5(5) . . C33 C34 C35 111.3(5) . . C36 C35 C34 114.4(5) . . C37 C36 C35 113.9(5) . . C36 C37 C38 112.4(5) . . C40B C39 C5 120.6(11) . . C40A C39 C5 118.0(6) . . C39 C40A C41A 112.0(9) . . C42A C41A C40A 111.9(14) . . C41A C42A C43A 134(3) . . C44A C43A C42A 102.2(16) . . C39 C40B C41B 124(2) . . C40B C41B C42B 128(3) . . C41B C42B C43B 112(4) . . C44B C43B C42B 109.6(19) . . C12 C45 C46 110.0(7) . . C47B C46 C45 121.8(11) . . C47A C46 C45 108.6(10) . . C48A C47A C46 123.9(17) . . C47A C48A C49A 116(2) . . C50A C49A C48A 109.7(14) . . C48B C47B C46 123.0(18) . . C47B C48B C49B 110.5(17) . . C48B C49B C50B 110.0(18) . . C52 C51 C13 111.6(7) . . C51 C52 C53 113.5(7) . . C54 C53 C52 114.8(9) . . C53 C54 C55 106.7(12) . . C56 C55 C54 123.4(15) . . C58 C57 C20 117.0(5) . . C57 C58 C59 110.4(5) . . C60 C59 C58 113.7(5) . . C61 C60 C59 113.3(5) . . C60 C61 C62 111.5(5) . . C64 C63 C21 117.5(5) . . C63 C64 C65 111.6(6) . . C66A C65 C64 112.9(9) . . C66B C65 C64 107.6(15) . . C67A C66A C65 113.9(13) . . C66A C67A C68A 100.1(16) . . C67B C66B C65 117(2) . . C68B C67B C66B 110.9(15) . . C28 C69 C70 110.9(7) . . C71 C70 C69 114.2(11) . . C72 C71 C70 107.3(12) . . C71 C72 C73 106.3(13) . . C74 C73 C72 103.5(11) . . C76 C75 C29 114.3(5) . . C75 C76 C77 109.8(5) . . C78 C77 C76 114.0(6) . . C77 C78 C79 112.1(6) . . C80 C79 C78 113.3(7) . . N16 C81 N9 126.6(5) . . N16 C81 C82 123.4(5) . . N9 C81 C82 110.0(5) . . C87 C82 C83 122.2(6) . . C87 C82 C81 106.2(6) . . C83 C82 C81 131.7(6) . . C84 C83 C82 117.3(8) . . C83 C84 C85 122.2(8) . . C84 C85 C86 123.0(7) . . C85 C86 C87 114.9(7) . . C82 C87 C86 120.4(7) . . C82 C87 C88 108.2(5) . . C86 C87 C88 131.4(7) . . N10 C88 N9 126.8(5) . . N10 C88 C87 123.8(5) . . N9 C88 C87 109.3(5) . . N10 C89 N11 128.0(5) . . N10 C89 C90 124.4(5) . . N11 C89 C90 107.6(6) . . C95 C90 C91 121.4(6) . . C95 C90 C89 108.6(5) . . C91 C90 C89 129.9(7) . . C92 C91 C90 115.7(8) . . C91 C92 C93 123.0(7) . . C92 C93 C94 121.7(8) . . C95 C94 C93 114.7(8) . . C90 C95 C94 123.4(6) . . C90 C95 C96 106.5(5) . . C94 C95 C96 130.1(7) . . N12 C96 N11 127.6(5) . . N12 C96 C95 123.2(5) . . N11 C96 C95 109.2(5) . . N12 C97 N13 127.3(5) . . N12 C97 C98 123.3(5) . . N13 C97 C98 109.4(4) . . C103 C98 C99 121.9(5) . . C103 C98 C97 106.9(5) . . C99 C98 C97 131.1(5) . . C100 C99 C98 116.7(6) . . C99 C100 C101 122.1(6) . . C100 C101 C102 122.7(6) . . C101 C102 C103 115.7(6) . . C98 C103 C102 120.8(6) . . C98 C103 C104 107.6(5) . . C102 C103 C104 131.6(5) . . N14 C104 N13 127.3(5) . . N14 C104 C103 123.5(5) . . N13 C104 C103 109.2(4) . . N14 C105 N15 128.0(4) . . N14 C105 C106 122.1(5) . . N15 C105 C106 109.9(5) . . C111 C106 C107 121.0(5) . . C111 C106 C105 106.9(5) . . C107 C106 C105 132.1(6) . . C108 C107 C106 118.3(7) . . C109 C108 C107 119.6(7) . . C108 C109 C110 124.4(7) . . C111 C110 C109 115.3(7) . . C106 C111 C110 121.4(6) . . C106 C111 C112 106.4(5) . . C110 C111 C112 132.1(6) . . N16 C112 N15 127.8(5) . . N16 C112 C111 122.4(5) . . N15 C112 C111 109.7(5) . . N24 C113 N17 127.2(5) . . N24 C113 C114 123.8(5) . . N17 C113 C114 109.0(5) . . C115 C114 C119 121.8(6) . . C115 C114 C113 132.0(6) . . C119 C114 C113 106.1(5) . . C116 C115 C114 117.7(6) . . C115 C116 C117 120.8(7) . . C116 C117 C118 122.2(7) . . C117 C118 C119 117.0(6) . . C118 C119 C114 120.4(6) . . C118 C119 C120 132.1(6) . . C114 C119 C120 107.5(5) . . N18 C120 N17 128.2(6) . . N18 C120 C119 122.6(5) . . N17 C120 C119 109.2(5) . . N18 C121 N19 127.6(5) . . N18 C121 C122 123.5(6) . . N19 C121 C122 108.8(5) . . C127 C122 C123 121.7(6) . . C127 C122 C121 106.8(5) . . C123 C122 C121 131.5(7) . . C124 C123 C122 116.2(7) . . C125 C124 C123 123.4(7) . . C124 C125 C126 121.1(7) . . C125 C126 C127 115.8(7) . . C122 C127 C126 121.8(6) . . C122 C127 C128 106.6(5) . . C126 C127 C128 131.6(7) . . N20 C128 N19 127.3(5) . . N20 C128 C127 122.6(5) . . N19 C128 C127 109.9(6) . . N20 C129 N21 128.8(5) . . N20 C129 C130 122.7(5) . . N21 C129 C130 108.4(5) . . C131 C130 C135 121.5(6) . . C131 C130 C129 132.5(6) . . C135 C130 C129 106.0(5) . . C130 C131 C132 117.0(7) . . C133 C132 C131 121.2(7) . . C132 C133 C134 122.9(7) . . C133 C134 C135 115.9(7) . . C130 C135 C134 121.4(6) . . C130 C135 C136 107.4(5) . . C134 C135 C136 131.1(6) . . N22 C136 N21 128.7(5) . . N22 C136 C135 122.9(5) . . N21 C136 C135 108.3(5) . . N22 C137 N23 127.4(5) . . N22 C137 C138 123.2(5) . . N23 C137 C138 109.4(5) . . C143 C138 C139 120.2(5) . . C143 C138 C137 107.3(5) . . C139 C138 C137 132.4(6) . . C140 C139 C138 116.7(6) . . C141 C140 C139 123.0(6) . . C140 C141 C142 120.4(6) . . C143 C142 C141 117.3(6) . . C142 C143 C138 122.3(5) . . C142 C143 C144 131.3(6) . . C138 C143 C144 106.4(5) . . N24 C144 N23 128.3(5) . . N24 C144 C143 123.4(5) . . N23 C144 C143 108.3(5) . . C145 C146 C147 97.7(18) . . C148 C147 C146 103(3) . . C147 C148 C149 113(3) . . C150 C149 C148 106.6(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Tb1 N7 2.334(4) . Tb1 N1 2.343(4) . Tb1 N5 2.344(4) . Tb1 N3 2.355(4) . Tb1 N11 2.614(4) . Tb1 N9 2.623(4) . Tb1 N13 2.635(3) . Tb1 N15 2.636(4) . Dy1 N19 2.339(4) . Dy1 N17 2.341(5) . Dy1 N21 2.344(4) . Dy1 N23 2.352(4) . Dy1 N13 2.582(4) . Dy1 N11 2.591(4) . Dy1 N9 2.592(3) . Dy1 N15 2.596(4) . N1 C8 1.369(6) . N1 C1 1.377(6) . N2 C9 1.312(6) . N2 C8 1.321(6) . N3 C16 1.373(6) . N3 C9 1.395(6) . N4 C16 1.325(6) . N4 C17 1.339(6) . N5 C24 1.376(6) . N5 C17 1.390(6) . N6 C24 1.334(6) . N6 C25 1.345(6) . N7 C25 1.368(7) . N7 C32 1.384(6) . N8 C1 1.332(6) . N8 C32 1.334(7) . N9 C88 1.382(6) . N9 C81 1.392(7) . N10 C89 1.315(8) . N10 C88 1.323(7) . N11 C96 1.375(7) . N11 C89 1.402(7) . N12 C97 1.322(6) . N12 C96 1.325(7) . N13 C104 1.389(6) . N13 C97 1.391(6) . N14 C104 1.325(6) . N14 C105 1.330(7) . N15 C112 1.369(7) . N15 C105 1.385(6) . N16 C112 1.319(7) . N16 C81 1.326(7) . N17 C120 1.379(7) . N17 C113 1.386(6) . N18 C120 1.310(7) . N18 C121 1.330(7) . N19 C128 1.356(7) . N19 C121 1.391(7) . N20 C129 1.323(7) . N20 C128 1.344(8) . N21 C129 1.369(7) . N21 C136 1.371(7) . N22 C137 1.318(7) . N22 C136 1.328(7) . N23 C137 1.379(7) . N23 C144 1.383(7) . N24 C144 1.303(7) . N24 C113 1.323(7) . C1 C2 1.457(7) . C2 C7 1.378(7) . C2 C3 1.400(7) . C3 C4 1.385(8) . C4 C5 1.412(8) . C4 C33 1.533(7) . C5 C6 1.382(7) . C5 C39 1.519(8) . C6 C7 1.395(7) . C7 C8 1.461(7) . C9 C10 1.441(7) . C10 C11 1.386(7) . C10 C15 1.401(8) . C11 C12 1.385(8) . C12 C13 1.405(9) . C12 C45 1.521(8) . C13 C14 1.389(8) . C13 C51 1.524(8) . C14 C15 1.383(7) . C15 C16 1.449(7) . C17 C18 1.440(7) . C18 C23 1.389(7) . C18 C19 1.389(7) . C19 C20 1.383(7) . C20 C21 1.433(7) . C20 C57 1.522(7) . C21 C22 1.383(7) . C21 C63 1.521(8) . C22 C23 1.385(7) . C23 C24 1.455(7) . C25 C26 1.457(6) . C26 C31 1.381(8) . C26 C27 1.396(7) . C27 C28 1.379(8) . C28 C29 1.419(9) . C28 C69 1.543(9) . C29 C30 1.380(8) . C29 C75 1.538(8) . C30 C31 1.393(7) . C31 C32 1.455(7) . C33 C34 1.509(8) . C34 C35 1.526(7) . C35 C36 1.521(8) . C36 C37 1.492(7) . C37 C38 1.512(8) . C39 C40B 1.36(2) . C39 C40A 1.479(12) . C40A C41A 1.538(14) . C41A C42A 1.512(16) . C42A C43A 1.599(19) . C43A C44A 1.58(2) . C40B C41B 1.565(18) . C41B C42B 1.57(2) . C42B C43B 1.58(2) . C43B C44B 1.475(19) . C45 C46 1.637(12) . C46 C47B 1.541(15) . C46 C47A 1.626(14) . C47A C48A 1.477(17) . C48A C49A 1.480(16) . C49A C50A 1.471(17) . C47B C48B 1.474(16) . C48B C49B 1.481(16) . C49B C50B 1.551(17) . C51 C52 1.497(10) . C52 C53 1.570(9) . C53 C54 1.489(15) . C54 C55 1.584(15) . C55 C56 1.199(13) . C57 C58 1.522(7) . C58 C59 1.530(7) . C59 C60 1.529(7) . C60 C61 1.511(7) . C61 C62 1.527(8) . C63 C64 1.479(8) . C64 C65 1.555(9) . C65 C66A 1.542(9) . C65 C66B 1.550(10) . C66A C67A 1.532(10) . C67A C68A 1.556(10) . C66B C67B 1.540(10) . C67B C68B 1.535(10) . C69 C70 1.632(13) . C70 C71 1.56(2) . C71 C72 1.406(17) . C72 C73 1.686(18) . C73 C74 1.467(17) . C75 C76 1.516(8) . C76 C77 1.554(8) . C77 C78 1.503(8) . C78 C79 1.549(8) . C79 C80 1.505(9) . C81 C82 1.441(8) . C82 C87 1.372(8) . C82 C83 1.395(9) . C83 C84 1.345(10) . C84 C85 1.362(11) . C85 C86 1.395(11) . C86 C87 1.428(8) . C87 C88 1.436(8) . C89 C90 1.454(8) . C90 C95 1.369(9) . C90 C91 1.411(8) . C91 C92 1.371(12) . C92 C93 1.383(14) . C93 C94 1.410(11) . C94 C95 1.392(9) . C95 C96 1.464(7) . C97 C98 1.438(7) . C98 C103 1.383(7) . C98 C99 1.403(8) . C99 C100 1.361(9) . C100 C101 1.374(9) . C101 C102 1.389(9) . C102 C103 1.411(8) . C103 C104 1.435(7) . C105 C106 1.443(7) . C106 C111 1.383(9) . C106 C107 1.399(7) . C107 C108 1.388(9) . C108 C109 1.355(11) . C109 C110 1.401(10) . C110 C111 1.400(8) . C111 C112 1.462(7) . C113 C114 1.465(8) . C114 C115 1.381(8) . C114 C119 1.397(8) . C115 C116 1.376(9) . C116 C117 1.386(9) . C117 C118 1.386(9) . C118 C119 1.391(8) . C119 C120 1.446(8) . C121 C122 1.456(7) . C122 C127 1.381(9) . C122 C123 1.398(8) . C123 C124 1.378(9) . C124 C125 1.378(10) . C125 C126 1.402(10) . C126 C127 1.415(8) . C127 C128 1.459(8) . C129 C130 1.472(8) . C130 C131 1.381(8) . C130 C135 1.397(8) . C131 C132 1.412(10) . C132 C133 1.358(10) . C133 C134 1.399(10) . C134 C135 1.403(9) . C135 C136 1.456(8) . C137 C138 1.437(7) . C138 C143 1.396(8) . C138 C139 1.399(7) . C139 C140 1.396(8) . C140 C141 1.373(9) . C141 C142 1.395(8) . C142 C143 1.386(7) . C143 C144 1.467(7) . C145 C146 1.35(2) . C146 C147 1.60(3) . C147 C148 1.10(3) . C148 C149 1.61(3) . C149 C150 1.53(2) .