#------------------------------------------------------------------------------ #$Date: 2016-03-22 12:41:31 +0200 (Tue, 22 Mar 2016) $ #$Revision: 178959 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/88/4118888.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_4118888 loop_ _publ_author_name 'Mitsuaki Suzuki' 'Zdenek Slanina' 'Naomi Mizorogi' 'Xing Lu' 'Shigeru Nagase' 'Marilyn M. Olmstead' 'Alan L. Balch' 'Takeshi Akasaka' _publ_section_title ; Single-Crystal X-ray Diffraction Study of Three Yb@C82 Isomers Cocrystallized with NiII(octaethylporphyrin) ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 18772 _journal_page_last 18778 _journal_paper_doi 10.1021/ja308706d _journal_volume 134 _journal_year 2012 _chemical_formula_moiety 'Yb C82, Ni N4 C36 H44, 2.0(C6 H6)' _chemical_formula_sum 'C130 H56 N4 Ni Yb' _chemical_formula_weight 1905.54 _chemical_name_common Yb@Cs(6)-C82/NiOEP/2.0benzene _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 86.130(2) _cell_angle_beta 86.023(2) _cell_angle_gamma 61.312(2) _cell_formula_units_Z 2 _cell_length_a 14.613(2) _cell_length_b 14.816(2) _cell_length_c 19.934(3) _cell_measurement_reflns_used 9058 _cell_measurement_temperature 90 _cell_measurement_theta_max 30.86 _cell_measurement_theta_min 4.33 _cell_volume 3774.0(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 90 _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_sigmaI/netI 0.0411 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 46939 _diffrn_reflns_theta_full 29.13 _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_min 4.31 _exptl_absorpt_coefficient_mu 1.551 _exptl_absorpt_correction_T_max 0.6977 _exptl_absorpt_correction_T_min 0.5551 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.677 _exptl_crystal_description block _exptl_crystal_F_000 1924 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.25 _refine_diff_density_max 1.329 _refine_diff_density_min -0.886 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1886 _refine_ls_number_reflns 19878 _refine_ls_number_restraints 2052 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0636 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+8.2692P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1690 _refine_ls_wR_factor_ref 0.1762 _reflns_number_gt 16508 _reflns_number_total 19878 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL Yb@Cs(6)-C82/NiOEP CELL 0.71073 14.6132 14.8164 19.9341 86.1300 86.0230 61.3120 ZERR 2.0 0.0024 0.0024 0.0033 0.0020 0.0020 0.0020 LATT 1 REM SPGR P-1 triclinic SFAC C H N Ni Yb UNIT 260 112 8 2 2 TEMP -183 SIZE 0.430 0.260 0.250 L.S. 20 FMAP 2 PLAN -20 CONF BOND $H OMIT 0 -3 2 acta SIMU_c82 0.01 c1 > c82 SIMU 0.01 $Yb SIMU 0.01 c119 c120 c121 c122 c123 c124 SIMU 0.01 c125 c126 c127 c128 c129 c130 SADI_c82 0.01 c2 c3 c1 c6 SADI_c82 0.01 c16 c3 c7 c6 SADI_c82 0.01 c19 c4 c5 c21 SADI_c82 0.01 c20 c43 c20 c41 SADI_c82 0.01 c42 c21 c42 c19 SADI_c82 0.01 c33 c32 c29 c28 SADI_c82 0.01 c33 c14 c28 c9 SADI_c82 0.01 c24 c25 c36 c37 SADI_c82 0.01 c61 c39 c66 c45 SADI_c82 0.01 c61 c62 c66 c65 SADI_c82 0.01 c63 c62 c64 c65 SADI_c82 0.01 c61 c60 c66 c67 SADI_c82 0.01 c3 c4 c5 c6 SADI_c82 0.01 c77 c81 c81 c80 SADI_c82 0.01 c40 c18 c22 c44 SADI_c82 0.01 c55 c34 c51 c27 SADI_c82 0.01 c35 c36 c26 c25 SADI_c82 0.01 c59 c38 c47 c46 SADI_c82 0.01 c38 c39 c46 c45 SADI_c82 0.01 c32 c31 c30 c29 SADI_c82 0.01 c47 c48 c58 c59 SADI_c82 0.01 c76 c60 c67 c68 SADI_c82 0.01 c80 c79 c77 c78 SADI_c82 0.01 c79 c65 c78 c62 SADI_c82 0.01 c64 c43 c63 c41 SADI_c82 0.01 c71 c50 c73 c56 SADI_c82 0.01 c56 c57 c50 c49 SADI_c82 0.01 c29 c11 c12 c32 SADI_c82 0.01 c10 c1 c2 c13 SADI_c82 0.01 c9 c10 c14 c13 SADI_c82 0.01 c17 c16 c23 c7 SADI_c82 0.01 c15 c36 c25 c8 SADI_c82 0.01 c37 c17 c24 c23 SADI_c82 0.01 c58 c35 c48 c26 SADI_c82 0.01 c35 c34 c26 c27 SADI_c82 0.01 c60 c59 c67 c47 SADI_c82 0.01 c70 c71 c74 c73 SADI_c82 0.01 c70 c82 c74 c82 SADI_c82 0.01 c75 c57 c69 c49 SADI_c82 0.01 c75 c76 c69 c68 SADI_c82 0.01 c44 c43 c40 c41 SADI_c82 0.01 c21 c20 c20 c19 SADI_c82 0.01 c55 c56 c50 c51 SADI_c82 0.01 c7 c8 c15 c16 SADI_c82 0.01 c34 c33 c27 c28 SADI_c82 0.01 c34 c14 c27 c9 SADI_c82 0.01 c52 c53 c53 c54 SADI_c82 0.01 c52 c30 c31 c54 SADI_c82 0.01 c24 c46 c37 c38 SADI_c82 0.01 c49 c48 c57 c58 SADI_c82 0.01 c8 c9 c14 c15 SADI_c82 0.01 c13 c12 c11 c10 SADI_c82 0.01 c69 c70 c74 c75 SADI_c82 0.01 c80 c68 c77 c76 SADI_c82 0.01 c14 c36 c9 c25 SADI_c82 0.01 c35 c37 c26 c24 SADI_c82 0.01 c18 c19 c21 c22 SADI_c82 0.01 c55 c54 c51 c52 SADI_c82 0.01 c41 c42 c42 c43 SADI_c82 0.01 c17 c18 c22 c23 SADI_c82 0.01 c45 c44 c39 c40 SADI_c82 0.01 c23 c8 c17 c15 SADI_c82 0.01 c9 c29 c14 c32 SADI_c82 0.01 c1 c12 c2 c11 SADI_c82 0.01 c71 c72 c72 c73 DFIX_c82 1.38 0.01 c42 c20 DFIX_c82 1.38 0.01 c1 c2 DFIX_c82 1.38 0.01 c30 c31 EXYZ C64_1 c29_2 EADP C64_1 c29_2 EXYZ C43_1 c11_2 EADP C43_1 c11_2 EXYZ C63_1 c28_2 EADP C63_1 c28_2 EXYZ C12_1 c41_2 EADP C12_1 c41_2 EXYZ C29_1 c39_2 EADP C29_1 c39_2 EXYZ C28_1 c38_2 EADP C28_1 c38_2 EXYZ C46_1 c33_2 EADP C46_1 c33_2 EXYZ C45_1 c32_2 EADP C45_1 c32_2 EXYZ C66_1 c31_2 EADP C66_1 c31_2 EXYZ C33_1 c64_2 EADP C33_1 c64_2 EXYZ C32_1 c63_2 EADP C32_1 c63_2 EXYZ C60_1 c48_2 EADP C60_1 c48_2 EXYZ C76_1 c49_2 EADP C76_1 c49_2 EXYZ C30_1 c61_2 EADP C30_1 c61_2 EXYZ C77_1 c50_2 EADP C77_1 c50_2 EXYZ C62_1 c27_2 EADP C62_1 c27_2 EXYZ C75_1 c69_2 EADP C75_1 c69_2 EXYZ C78_1 c51_2 EADP C78_1 c51_2 WGHT 0.078900 8.269200 FVAR 0.09534 0.35524 0.13207 0.13055 0.05404 0.01734 0.05696 FVAR 0.04834 0.03676 0.07889 0.05665 0.03311 PART 3 10.35 YB1 5 0.270736 0.305181 0.096880 10.35000 0.04408 0.04609 = 0.01391 -0.00348 -0.00809 -0.02598 PART -3 10.13 YB2 5 0.254949 0.418269 0.222703 10.13000 0.03190 0.02593 = 0.04795 -0.01968 0.00603 -0.01247 PART 4 10.13 YB3 5 0.255357 0.249712 0.123675 10.13000 0.04935 0.07676 = 0.02630 -0.02187 -0.00192 -0.04330 PART -4 10.08 YB4 5 0.232222 0.278026 0.123109 10.08000 0.06329 0.06869 = 0.04059 0.01047 -0.02682 -0.04533 PART 5 10.06 YB5 5 0.255996 0.323906 0.102147 10.06000 0.09681 0.06362 = 0.03521 -0.00265 -0.03469 -0.02985 PART -5 10.06 YB6 5 0.317158 0.254863 0.098812 10.06000 0.08855 0.07841 = 0.02498 -0.01937 -0.00573 -0.04454 PART 6 10.05 YB7 5 0.431967 0.243084 0.215328 10.05000 0.09158 0.11876 = 0.19902 0.00051 -0.06474 -0.05654 PART -6 10.05 YB8 5 0.228655 0.401979 0.249910 10.05000 0.04319 0.03254 = 0.02718 -0.01323 0.01095 -0.02258 PART 7 10.04 YB9 5 0.215820 0.250602 0.159279 10.04000 0.08021 0.10967 = 0.08143 -0.02767 -0.00673 -0.07178 PART -7 10.03 YB10 5 0.418543 0.200742 0.235917 10.03000 0.07753 0.08847 = 0.19805 0.07178 -0.05935 -0.05810 PART 8 10.02 YB11 5 0.281304 0.208323 0.147107 10.02000 0.08301 0.08100 = 0.05847 -0.01787 -0.01591 -0.03463 RESI 1 c82 PART 1 10.57 C1 1 0.440523 0.224395 0.363072 10.57000 0.05522 0.04750 = 0.02595 0.00728 -0.02289 -0.02365 C2 1 0.344813 0.309967 0.381000 10.57000 0.06133 0.04156 = 0.02121 -0.00665 -0.01452 -0.01912 C3 1 0.323081 0.413408 0.355453 10.57000 0.06769 0.04569 = 0.03220 -0.01234 -0.00874 -0.03261 C4 1 0.403557 0.426698 0.315791 10.57000 0.05927 0.05233 = 0.02907 -0.00861 -0.00385 -0.04484 C5 1 0.497540 0.340528 0.297887 10.57000 0.05596 0.04946 = 0.03905 -0.00080 -0.01925 -0.03837 C6 1 0.519842 0.236440 0.320059 10.57000 0.04205 0.05168 = 0.04283 0.00741 -0.02646 -0.02564 C7 1 0.589669 0.160825 0.276443 10.57000 0.02285 0.05570 = 0.05532 0.00845 -0.01633 -0.01640 C8 1 0.579589 0.066602 0.270415 10.57000 0.03541 0.04306 = 0.05132 0.00712 -0.01014 0.00103 C9 1 0.510340 0.053075 0.311039 10.57000 0.04524 0.03349 = 0.04510 0.00712 -0.01134 -0.00684 C10 1 0.447079 0.126743 0.363475 10.57000 0.05523 0.03634 = 0.03122 0.01561 -0.02020 -0.01419 C11 1 0.360507 0.113135 0.375421 10.57000 0.05366 0.03263 = 0.02391 0.01571 -0.00995 -0.01397 C12 1 0.259639 0.201143 0.389960 10.57000 0.06320 0.05862 = 0.03099 0.00742 0.00701 -0.02028 C13 1 0.261201 0.291770 0.396574 10.57000 0.06474 0.05260 = 0.01589 -0.00092 0.00238 -0.01764 C14 1 0.153323 0.367858 0.377900 10.57000 0.05561 0.04600 = 0.02990 -0.00584 0.02086 -0.00935 C15 1 0.136530 0.461220 0.354390 10.57000 0.04832 0.05117 = 0.02517 -0.01238 0.01214 -0.00502 C16 1 0.221307 0.488992 0.344893 10.57000 0.07251 0.03555 = 0.02342 -0.01447 -0.00284 -0.02053 C17 1 0.196759 0.564204 0.292132 10.57000 0.06670 0.02081 = 0.03279 -0.01426 0.01850 -0.02502 C18 1 0.272260 0.570425 0.247783 10.57000 0.06572 0.03234 = 0.04793 -0.01312 0.01344 -0.02887 C19 1 0.377418 0.503059 0.264955 10.57000 0.06582 0.05018 = 0.05486 -0.01951 -0.00590 -0.03657 C20 1 0.461820 0.462357 0.213257 10.57000 0.05313 0.04737 = 0.04279 0.00132 -0.00687 -0.03966 C21 1 0.538277 0.358873 0.237250 10.57000 0.05301 0.04994 = 0.04793 -0.00015 -0.02452 -0.03720 C22 1 0.595614 0.280606 0.188551 10.57000 0.03580 0.05868 = 0.05575 -0.00047 -0.01251 -0.03196 C23 1 0.623848 0.180952 0.211307 10.57000 0.02294 0.05563 = 0.06323 -0.00490 -0.00884 -0.01435 C24 1 0.628636 0.104696 0.167469 10.57000 0.02701 0.04566 = 0.06152 -0.01130 -0.00044 -0.00765 C25 1 0.595552 0.038223 0.201178 10.57000 0.03005 0.03876 = 0.05299 -0.00127 0.00748 0.00737 C26 1 0.526144 0.008453 0.173578 10.57000 0.05185 0.03302 = 0.05673 -0.01904 -0.00017 0.01211 C27 1 0.452398 -0.010109 0.216155 10.57000 0.05549 0.02377 = 0.06067 -0.00681 -0.00669 -0.00171 C28 1 0.454097 0.004741 0.282975 10.57000 0.05637 0.02493 = 0.05906 0.00776 -0.00571 -0.01371 C29 1 0.362370 0.044928 0.328106 10.57000 0.06117 0.03585 = 0.05813 0.01394 -0.00654 -0.01885 C30 1 0.270899 0.056881 0.300827 10.57000 0.06954 0.04473 = 0.07548 0.01398 -0.00155 -0.03597 C31 1 0.175176 0.144425 0.314518 10.57000 0.05726 0.06847 = 0.07968 0.02679 0.00871 -0.03583 C32 1 0.167602 0.213334 0.361702 10.57000 0.05752 0.07134 = 0.05124 0.01522 0.01384 -0.02942 C33 1 0.095675 0.322957 0.349481 10.57000 0.04891 0.06990 = 0.04409 0.00235 0.02496 -0.01667 C34 1 0.034399 0.366061 0.294217 10.57000 0.03003 0.05514 = 0.05109 0.00191 0.01525 -0.01527 C35 1 0.019053 0.465290 0.268879 10.57000 0.02239 0.04595 = 0.03646 -0.00576 0.00477 -0.00072 C36 1 0.066090 0.515538 0.301762 10.57000 0.02834 0.03774 = 0.03131 -0.01327 0.01079 -0.00002 C37 1 0.099036 0.582020 0.266932 10.57000 0.04795 0.02743 = 0.04127 -0.01720 0.01265 -0.00435 C38 1 0.082117 0.607799 0.199452 10.57000 0.03711 0.02568 = 0.05231 -0.00350 0.00690 -0.00295 C39 1 0.156892 0.618910 0.154018 10.57000 0.05339 0.02620 = 0.05758 0.00474 0.01056 -0.00636 C40 1 0.258602 0.598065 0.175584 10.57000 0.05863 0.02076 = 0.04678 -0.00235 0.00692 -0.02003 C41 1 0.339628 0.560510 0.128145 10.57000 0.06390 0.02556 = 0.05940 0.00146 0.01299 -0.02859 C42 1 0.446644 0.489137 0.147444 10.57000 0.05728 0.04731 = 0.04713 0.00784 0.00022 -0.03626 C43 1 0.506614 0.413026 0.098000 10.57000 0.05671 0.05994 = 0.05456 0.00362 0.00593 -0.03751 C44 1 0.572187 0.312987 0.116628 10.57000 0.03640 0.06979 = 0.05514 -0.00035 0.00607 -0.03513 C45 1 0.585839 0.234922 0.068901 10.57000 0.04629 0.06032 = 0.05193 -0.00608 0.00753 -0.02031 C46 1 0.610845 0.136558 0.101291 10.57000 0.03917 0.05248 = 0.04882 -0.00602 0.01567 -0.00772 C47 1 0.548756 0.094999 0.067575 10.57000 0.05057 0.04560 = 0.04564 -0.01639 0.01482 -0.00535 C48 1 0.506753 0.037251 0.100495 10.57000 0.05272 0.03926 = 0.05774 -0.02555 0.00747 -0.00765 C49 1 0.412797 0.045763 0.079032 10.57000 0.05850 0.03877 = 0.04581 -0.02943 0.00499 -0.02219 C50 1 0.337531 0.029398 0.123875 10.57000 0.06211 0.03358 = 0.05826 -0.02170 -0.00483 -0.02333 C51 1 0.351296 0.005365 0.192035 10.57000 0.05898 0.02062 = 0.06073 -0.01002 -0.00563 -0.01894 C52 1 0.260456 0.039350 0.237081 10.57000 0.05584 0.04016 = 0.06571 0.00703 -0.00842 -0.03980 C53 1 0.160673 0.112262 0.214815 10.57000 0.05416 0.05186 = 0.06801 0.00051 -0.00453 -0.04346 C54 1 0.104117 0.183582 0.265630 10.57000 0.04198 0.06329 = 0.07182 0.01247 0.00936 -0.03651 C55 1 0.035409 0.290440 0.249631 10.57000 0.02926 0.06499 = 0.05784 0.00273 0.01084 -0.02886 C56 1 0.016252 0.322891 0.183182 10.57000 0.01982 0.05902 = 0.06425 0.00314 -0.00701 -0.02372 C57 1 -0.000552 0.421451 0.153528 10.57000 0.02105 0.06410 = 0.05323 0.01105 -0.00776 -0.01680 C58 1 -0.001303 0.491963 0.196261 10.57000 0.02280 0.05161 = 0.04099 0.00146 0.00041 0.00108 C59 1 0.023237 0.563975 0.167391 10.57000 0.02855 0.04224 = 0.04905 -0.00267 0.00155 0.00565 C60 1 0.071958 0.551388 0.099019 10.57000 0.03762 0.05819 = 0.06481 0.00756 -0.00318 -0.00685 C61 1 0.148076 0.589974 0.090823 10.57000 0.04380 0.04040 = 0.04667 0.02099 -0.00881 -0.00792 C62 1 0.241013 0.535143 0.047813 10.57000 0.05406 0.05907 = 0.05768 0.01543 0.00049 -0.02147 C63 1 0.336515 0.525630 0.064822 10.57000 0.06574 0.04764 = 0.05434 0.01335 0.00885 -0.02849 C64 1 0.436341 0.439896 0.044525 10.57000 0.05613 0.05489 = 0.04519 0.01309 0.00876 -0.02914 C65 1 0.439189 0.366999 0.002873 10.57000 0.06073 0.06775 = 0.01887 0.00495 -0.00252 -0.02622 C66 1 0.515657 0.259339 0.018498 10.57000 0.05104 0.06280 = 0.04233 -0.01119 0.00688 -0.01930 C67 1 0.490916 0.173324 0.014704 10.57000 0.04531 0.06080 = 0.03277 -0.02042 0.00922 -0.01540 C68 1 0.394253 0.187189 -0.004078 10.57000 0.06814 0.06363 = 0.02605 -0.02524 0.00654 -0.02390 C69 1 0.355004 0.121133 0.025511 10.57000 0.06880 0.06213 = 0.03905 -0.02849 -0.00267 -0.02692 C70 1 0.242495 0.156144 0.037579 10.57000 0.06783 0.06190 = 0.04382 -0.02263 -0.01376 -0.03730 C71 1 0.232567 0.100430 0.097861 10.57000 0.05857 0.04610 = 0.05591 -0.01878 -0.01629 -0.03346 C72 1 0.146797 0.143174 0.145005 10.57000 0.04888 0.04854 = 0.05420 -0.00205 -0.01677 -0.04049 C73 1 0.068742 0.246790 0.129697 10.57000 0.03307 0.06839 = 0.05557 -0.00950 -0.01565 -0.03231 C74 1 0.080059 0.299538 0.069983 10.57000 0.04605 0.07898 = 0.05620 -0.00190 -0.02671 -0.03533 C75 1 0.039399 0.407124 0.084102 10.57000 0.03467 0.07936 = 0.05024 0.00211 -0.02290 -0.02399 C76 1 0.079223 0.474973 0.058638 10.57000 0.03999 0.08077 = 0.04601 0.00643 -0.01457 -0.01523 C77 1 0.164218 0.429924 0.008181 10.57000 0.04993 0.09319 = 0.04022 0.00887 -0.01069 -0.02631 C78 1 0.243027 0.457525 0.004820 10.57000 0.06345 0.07464 = 0.03180 0.00882 -0.00006 -0.02832 C79 1 0.342314 0.369970 -0.018269 10.57000 0.06176 0.06816 = 0.00933 0.00135 -0.00213 -0.02717 C80 1 0.317240 0.291044 -0.025706 10.57000 0.06420 0.07396 = 0.01791 -0.00954 0.00053 -0.03399 C81 1 0.205513 0.323726 -0.011590 10.57000 0.05636 0.08322 = 0.02407 -0.00906 -0.01532 -0.02231 C82 1 0.166378 0.257986 0.023354 10.57000 0.05732 0.07522 = 0.03385 -0.01362 -0.02220 -0.03786 RESI 2 c82 PART 2 10.43 C1 1 0.481720 0.427483 0.221132 10.43000 0.05067 0.06655 = 0.05322 -0.01706 0.00011 -0.04308 C2 1 0.554230 0.321920 0.230111 10.43000 0.03843 0.07358 = 0.04178 -0.01863 0.00372 -0.04224 C3 1 0.547348 0.260315 0.289485 10.43000 0.03757 0.06824 = 0.03905 -0.00361 -0.01125 -0.02980 C4 1 0.460795 0.308900 0.339033 10.43000 0.04646 0.07134 = 0.02593 -0.01596 -0.01272 -0.03151 C5 1 0.384223 0.419229 0.327819 10.43000 0.05704 0.05439 = 0.03170 -0.01341 0.00017 -0.04644 C6 1 0.393312 0.477778 0.268938 10.43000 0.05871 0.06063 = 0.05763 -0.02365 -0.00094 -0.04224 C7 1 0.298355 0.556911 0.249020 10.43000 0.06668 0.04219 = 0.07414 -0.02554 -0.00481 -0.03587 C8 1 0.280553 0.587384 0.177096 10.43000 0.06862 0.03613 = 0.07301 -0.00652 -0.00159 -0.02860 C9 1 0.359279 0.543026 0.131065 10.43000 0.06594 0.04334 = 0.07122 0.00489 0.00255 -0.03379 C10 1 0.465164 0.467579 0.155089 10.43000 0.05363 0.05707 = 0.06355 0.00690 -0.00610 -0.04955 C11 1 0.506614 0.413026 0.098000 10.43000 0.05671 0.05994 = 0.05456 0.00362 0.00593 -0.03751 C12 1 0.588663 0.310046 0.108406 10.43000 0.03916 0.05721 = 0.04277 -0.00092 0.00075 -0.03265 C13 1 0.607650 0.266273 0.172959 10.43000 0.03219 0.05873 = 0.04448 -0.00159 0.00888 -0.02610 C14 1 0.638819 0.156020 0.167646 10.43000 0.03058 0.04950 = 0.04844 -0.00885 0.01004 -0.01603 C15 1 0.625387 0.104807 0.222268 10.43000 0.02507 0.04371 = 0.05322 0.00560 0.00443 -0.00606 C16 1 0.583071 0.154676 0.287419 10.43000 0.03308 0.05420 = 0.04757 0.01369 -0.01691 -0.01226 C17 1 0.534194 0.100798 0.322158 10.43000 0.03796 0.03162 = 0.03187 0.01132 -0.01432 -0.00496 C18 1 0.445549 0.151630 0.363766 10.43000 0.04866 0.04742 = 0.02919 0.01527 -0.00752 -0.00958 C19 1 0.419035 0.255861 0.377914 10.43000 0.04854 0.05676 = 0.02214 -0.00840 -0.01236 -0.02212 C20 1 0.310914 0.332660 0.389529 10.43000 0.05033 0.06461 = 0.02885 -0.01891 -0.00690 -0.02361 C21 1 0.290626 0.433851 0.359757 10.43000 0.07039 0.06859 = 0.04456 -0.03502 -0.01735 -0.00912 C22 1 0.194903 0.508823 0.331672 10.43000 0.06798 0.05697 = 0.06405 -0.02907 -0.00244 -0.01479 C23 1 0.201364 0.573219 0.280259 10.43000 0.07379 0.03774 = 0.07030 -0.01492 0.00825 -0.02025 C24 1 0.127948 0.604644 0.227283 10.43000 0.06185 0.03275 = 0.07613 -0.00294 0.00807 -0.00171 C25 1 0.176891 0.608820 0.164546 10.43000 0.06076 0.02868 = 0.07371 0.00637 0.01105 -0.00943 C26 1 0.161607 0.573081 0.102778 10.43000 0.04849 0.04002 = 0.06494 0.01244 0.00324 -0.01370 C27 1 0.241013 0.535143 0.047813 10.43000 0.05406 0.05907 = 0.05768 0.01543 0.00049 -0.02147 C28 1 0.336515 0.525630 0.064822 10.43000 0.06574 0.04764 = 0.05434 0.01335 0.00885 -0.02849 C29 1 0.436341 0.439896 0.044525 10.43000 0.05613 0.05489 = 0.04519 0.01309 0.00876 -0.02914 C30 1 0.437578 0.360370 0.010210 10.43000 0.06570 0.07562 = 0.03853 0.00705 0.01610 -0.02105 C31 1 0.515657 0.259339 0.018498 10.43000 0.05104 0.06280 = 0.04233 -0.01119 0.00688 -0.01930 C32 1 0.585839 0.234922 0.068901 10.43000 0.04629 0.06032 = 0.05193 -0.00608 0.00753 -0.02031 C33 1 0.610845 0.136558 0.101291 10.43000 0.03917 0.05248 = 0.04882 -0.00602 0.01567 -0.00772 C34 1 0.566163 0.074886 0.096276 10.43000 0.04676 0.03547 = 0.04315 -0.01451 0.01704 -0.00086 C35 1 0.556220 0.016649 0.153537 10.43000 0.05574 0.02554 = 0.05068 -0.01746 0.01221 0.00799 C36 1 0.587148 0.032882 0.216609 10.43000 0.03945 0.02766 = 0.05694 -0.00353 0.00177 -0.00841 C37 1 0.537193 0.024976 0.278460 10.43000 0.03878 0.02431 = 0.05058 0.01079 -0.00094 -0.00671 C38 1 0.454097 0.004741 0.282975 10.43000 0.05637 0.02493 = 0.05906 0.00776 -0.00571 -0.01371 C39 1 0.362370 0.044928 0.328106 10.43000 0.06117 0.03585 = 0.05813 0.01394 -0.00654 -0.01885 C40 1 0.356795 0.128708 0.366876 10.43000 0.06301 0.04981 = 0.03234 0.02479 0.00409 -0.00187 C41 1 0.259639 0.201143 0.389960 10.43000 0.06320 0.05862 = 0.03099 0.00742 0.00701 -0.02028 C42 1 0.231709 0.307842 0.396358 10.43000 0.04978 0.05721 = 0.02934 -0.00786 0.00767 -0.01410 C43 1 0.131505 0.387379 0.371719 10.43000 0.04000 0.06904 = 0.03693 -0.01699 0.01137 0.00053 C44 1 0.112407 0.477829 0.339348 10.43000 0.04326 0.05578 = 0.05969 -0.02715 0.01453 -0.01321 C45 1 0.038378 0.515565 0.285749 10.43000 0.03706 0.05181 = 0.06392 -0.01643 0.01463 -0.00956 C46 1 0.050073 0.577566 0.230882 10.43000 0.04192 0.04144 = 0.08501 -0.00681 0.01160 -0.00552 C47 1 0.031679 0.550613 0.163364 10.43000 0.02865 0.06151 = 0.07145 0.00204 -0.00288 0.01076 C48 1 0.071958 0.551388 0.099019 10.43000 0.03762 0.05819 = 0.06481 0.00756 -0.00318 -0.00685 C49 1 0.079223 0.474973 0.058638 10.43000 0.03999 0.08077 = 0.04601 0.00643 -0.01457 -0.01523 C50 1 0.164218 0.429924 0.008181 10.43000 0.04993 0.09319 = 0.04022 0.00887 -0.01069 -0.02631 C51 1 0.243027 0.457525 0.004820 10.43000 0.06345 0.07464 = 0.03180 0.00882 -0.00006 -0.02832 C52 1 0.346060 0.377015 -0.013412 10.43000 0.05897 0.08434 = 0.02489 0.01465 0.01455 -0.01753 C53 1 0.374455 0.271881 -0.020851 10.43000 0.05512 0.08316 = 0.02089 -0.01184 0.01122 -0.03049 C54 1 0.474023 0.201640 0.001779 10.43000 0.05089 0.07544 = 0.02863 -0.01426 0.01198 -0.02635 C55 1 0.494175 0.109622 0.041175 10.43000 0.05052 0.05206 = 0.03943 -0.02876 0.01179 -0.01184 C56 1 0.415262 0.083839 0.045713 10.43000 0.06742 0.04591 = 0.03778 -0.02530 0.01416 -0.02252 C57 1 0.402769 0.021611 0.101700 10.43000 0.07328 0.03598 = 0.06495 -0.03051 0.01713 -0.03171 C58 1 0.468756 -0.009488 0.155736 10.43000 0.07336 0.01749 = 0.05560 -0.01613 0.01044 -0.01207 C59 1 0.421924 -0.016127 0.217301 10.43000 0.07676 0.03216 = 0.07041 -0.00212 0.01258 -0.01476 C60 1 0.309578 0.015076 0.231530 10.43000 0.07653 0.04087 = 0.08633 0.00706 0.00212 -0.04483 C61 1 0.270899 0.056881 0.300827 10.43000 0.06954 0.04473 = 0.07548 0.01398 -0.00155 -0.03597 C62 1 0.167430 0.141652 0.319822 10.43000 0.05709 0.06316 = 0.06671 0.01078 0.00630 -0.05016 C63 1 0.167602 0.213334 0.361702 10.43000 0.05752 0.07134 = 0.05124 0.01522 0.01384 -0.02942 C64 1 0.095675 0.322957 0.349481 10.43000 0.04891 0.06990 = 0.04409 0.00235 0.02496 -0.01667 C65 1 0.034764 0.349948 0.293168 10.43000 0.04474 0.08064 = 0.06427 -0.00148 0.02118 -0.01114 C66 1 0.000579 0.453020 0.262654 10.43000 0.03413 0.07064 = 0.06486 -0.01250 0.01535 -0.00641 C67 1 -0.006988 0.478697 0.189013 10.43000 0.03495 0.07761 = 0.07242 -0.00695 0.00093 0.00568 C68 1 0.000750 0.399975 0.150777 10.43000 0.03367 0.08192 = 0.06983 0.00087 -0.01283 -0.02308 C69 1 0.039399 0.407124 0.084102 10.43000 0.03467 0.07936 = 0.05024 0.00211 -0.02290 -0.02399 C70 1 0.104327 0.315690 0.043320 10.43000 0.05917 0.09518 = 0.06304 -0.00890 -0.03300 -0.03501 C71 1 0.185573 0.321796 0.001731 10.43000 0.05416 0.08939 = 0.03862 -0.01344 -0.02424 -0.02959 C72 1 0.290099 0.244751 -0.012804 10.43000 0.05894 0.09208 = 0.02498 -0.02265 -0.00769 -0.03679 C73 1 0.310991 0.147247 0.015704 10.43000 0.07020 0.08174 = 0.04234 -0.03769 -0.00890 -0.03270 C74 1 0.232318 0.133201 0.055406 10.43000 0.08419 0.08022 = 0.06606 -0.03353 -0.01514 -0.04526 C75 1 0.290689 0.055056 0.108219 10.43000 0.08701 0.05633 = 0.07978 -0.03357 -0.00283 -0.04681 C76 1 0.249098 0.049776 0.174443 10.43000 0.09120 0.05621 = 0.09181 -0.01826 0.00784 -0.05288 C77 1 0.142066 0.127828 0.190234 10.43000 0.06688 0.07081 = 0.08459 -0.00675 0.00369 -0.06184 C78 1 0.113288 0.167297 0.254915 10.43000 0.05829 0.07678 = 0.07757 0.00055 0.00530 -0.05649 C79 1 0.040913 0.274424 0.245222 10.43000 0.04671 0.08960 = 0.07105 -0.00124 0.01003 -0.03452 C80 1 0.025050 0.297086 0.176188 10.43000 0.04108 0.08932 = 0.07559 -0.00397 -0.00810 -0.03778 C81 1 0.090167 0.205553 0.136713 10.43000 0.06150 0.09272 = 0.08022 -0.01908 -0.01249 -0.05181 C82 1 0.131678 0.214729 0.069280 10.43000 0.06898 0.09223 = 0.07373 -0.02152 -0.02883 -0.04944 RESI 0 PART 5 NI1 4 0.483790 0.479908 0.418002 11.00000 0.01519 0.01454 = 0.01636 -0.00120 0.00059 -0.00805 N1 3 0.424022 0.424181 0.489645 11.00000 0.01652 0.01692 = 0.01864 -0.00179 -0.00042 -0.00854 N2 3 0.613878 0.348358 0.417493 11.00000 0.01748 0.01733 = 0.02002 -0.00237 0.00033 -0.00898 N4 3 0.541836 0.533833 0.344387 11.00000 0.01998 0.01851 = 0.01863 -0.00138 0.00022 -0.01111 N3 3 0.351160 0.609510 0.415836 11.00000 0.01906 0.01667 = 0.01903 -0.00192 0.00023 -0.00998 C83 1 0.324715 0.471354 0.518682 11.00000 0.02058 0.02100 = 0.01667 -0.00275 0.00053 -0.01342 C84 1 0.307373 0.402977 0.566993 11.00000 0.02293 0.02348 = 0.01678 -0.00277 0.00186 -0.01540 C85 1 0.398518 0.312197 0.567219 11.00000 0.02244 0.02245 = 0.01743 -0.00082 -0.00046 -0.01492 C86 1 0.469851 0.326372 0.519465 11.00000 0.02192 0.01962 = 0.01655 -0.00075 -0.00095 -0.01306 C87 1 0.569984 0.250480 0.505322 11.00000 0.02194 0.01686 = 0.02130 -0.00002 -0.00287 -0.01084 AFIX 43 H87 2 0.594603 0.187018 0.530525 11.00000 -1.20000 AFIX 0 C88 1 0.636806 0.260541 0.457022 11.00000 0.01702 0.01670 = 0.02282 -0.00186 -0.00062 -0.00796 C89 1 0.740175 0.178195 0.440618 11.00000 0.01912 0.01892 = 0.03042 -0.00255 -0.00072 -0.00828 C90 1 0.780872 0.216306 0.389962 11.00000 0.01703 0.02121 = 0.03012 -0.00449 0.00128 -0.00857 C91 1 0.702428 0.321583 0.376332 11.00000 0.01793 0.01969 = 0.02247 -0.00335 0.00078 -0.00954 C92 1 0.714606 0.385130 0.327068 11.00000 0.01972 0.02338 = 0.02224 -0.00399 0.00321 -0.01253 AFIX 43 H92 2 0.779468 0.359310 0.302216 11.00000 -1.20000 AFIX 0 C93 1 0.638505 0.483850 0.311604 11.00000 0.02160 0.02468 = 0.01886 -0.00251 0.00133 -0.01505 C94 1 0.649952 0.547043 0.256351 11.00000 0.02700 0.02817 = 0.02081 -0.00079 0.00157 -0.01820 C95 1 0.559640 0.637691 0.256515 11.00000 0.02963 0.02618 = 0.02086 0.00014 0.00073 -0.01988 C96 1 0.493303 0.629009 0.311224 11.00000 0.02362 0.01971 = 0.01862 0.00078 -0.00096 -0.01371 C97 1 0.393611 0.705452 0.325846 11.00000 0.02616 0.01694 = 0.02140 0.00146 -0.00295 -0.01242 AFIX 43 H97 2 0.369724 0.769325 0.301212 11.00000 -1.20000 AFIX 0 C98 1 0.326025 0.695630 0.373836 11.00000 0.02109 0.01672 = 0.02361 -0.00130 -0.00189 -0.01021 C99 1 0.219013 0.773785 0.385351 11.00000 0.02211 0.01781 = 0.03096 -0.00167 -0.00205 -0.00948 C100 1 0.178819 0.735702 0.436032 11.00000 0.01892 0.01854 = 0.03036 -0.00416 -0.00012 -0.00824 C101 1 0.260978 0.634170 0.454225 11.00000 0.01739 0.01776 = 0.02373 -0.00334 -0.00078 -0.00940 C102 1 0.248753 0.570030 0.503345 11.00000 0.01846 0.02138 = 0.02159 -0.00569 0.00303 -0.01157 AFIX 43 H102 2 0.183813 0.595665 0.528093 11.00000 -1.20000 AFIX 0 C103 1 0.205332 0.428569 0.603408 11.00000 0.02426 0.02997 = 0.01957 -0.00486 0.00525 -0.01733 AFIX 23 H10A 2 0.172210 0.500556 0.617762 11.00000 -1.20000 H10B 2 0.218073 0.383094 0.644317 11.00000 -1.20000 AFIX 0 C104 1 0.130769 0.415720 0.559268 11.00000 0.02747 0.05559 = 0.03070 -0.01454 0.00785 -0.02795 AFIX 137 H10C 2 0.162394 0.344021 0.546107 11.00000 -1.50000 H10D 2 0.117539 0.461026 0.518874 11.00000 -1.50000 H10E 2 0.064730 0.433903 0.584621 11.00000 -1.50000 AFIX 0 C105 1 0.421201 0.212095 0.603915 11.00000 0.02909 0.02455 = 0.02129 0.00276 -0.00087 -0.01685 AFIX 23 H10F 2 0.373982 0.226174 0.644461 11.00000 -1.20000 H10G 2 0.493869 0.177902 0.618861 11.00000 -1.20000 AFIX 0 C106 1 0.406830 0.139812 0.559589 11.00000 0.05312 0.02781 = 0.03089 0.00372 -0.00766 -0.02736 AFIX 137 H10H 2 0.455940 0.122942 0.520525 11.00000 -1.50000 H10I 2 0.335192 0.173734 0.544259 11.00000 -1.50000 H10J 2 0.420154 0.076464 0.585592 11.00000 -1.50000 AFIX 0 C107 1 0.787132 0.072043 0.473550 11.00000 0.02233 0.01804 = 0.04482 0.00241 0.00040 -0.00631 AFIX 23 H10K 2 0.772924 0.077957 0.522789 11.00000 -1.20000 H10L 2 0.863792 0.037541 0.465138 11.00000 -1.20000 AFIX 0 C108 1 0.743764 0.005358 0.447481 11.00000 0.04128 0.01961 = 0.06136 -0.00631 0.00319 -0.01420 AFIX 137 H10M 2 0.763592 -0.006460 0.399619 11.00000 -1.50000 H10N 2 0.667483 0.040880 0.453409 11.00000 -1.50000 H10O 2 0.772574 -0.060850 0.472801 11.00000 -1.50000 AFIX 0 C109 1 0.884315 0.162708 0.351461 11.00000 0.01909 0.02436 = 0.04118 -0.00361 0.00629 -0.00639 AFIX 23 H10P 2 0.932663 0.101489 0.378314 11.00000 -1.20000 H10Q 2 0.914817 0.209790 0.345120 11.00000 -1.20000 AFIX 0 C110 1 0.874787 0.128790 0.282500 11.00000 0.03452 0.03633 = 0.05167 -0.01996 0.01791 -0.01531 AFIX 137 H11A 2 0.828233 0.189241 0.255264 11.00000 -1.50000 H11B 2 0.846114 0.080897 0.288464 11.00000 -1.50000 H11C 2 0.943921 0.094542 0.259674 11.00000 -1.50000 AFIX 0 C111 1 0.741918 0.511334 0.207204 11.00000 0.02894 0.03465 = 0.02567 -0.00092 0.00453 -0.02001 AFIX 23 H11D 2 0.806973 0.475349 0.232227 11.00000 -1.20000 H11E 2 0.741460 0.572057 0.182896 11.00000 -1.20000 AFIX 0 C112 1 0.741775 0.439189 0.156214 11.00000 0.03438 0.04031 = 0.02337 -0.00246 0.00612 -0.02027 AFIX 137 H11F 2 0.677042 0.473989 0.131744 11.00000 -1.50000 H11G 2 0.746470 0.376970 0.179773 11.00000 -1.50000 H11H 2 0.801722 0.420239 0.124351 11.00000 -1.50000 AFIX 0 C113 1 0.526890 0.729323 0.208280 11.00000 0.03761 0.02765 = 0.02557 0.00471 0.00153 -0.01956 AFIX 23 H11I 2 0.589629 0.725376 0.183355 11.00000 -1.20000 H11J 2 0.494761 0.792832 0.234174 11.00000 -1.20000 AFIX 0 C114 1 0.449411 0.736354 0.157890 11.00000 0.04412 0.03264 = 0.02304 0.00542 -0.00350 -0.01919 AFIX 137 H11K 2 0.384703 0.746159 0.181979 11.00000 -1.50000 H11L 2 0.479648 0.672630 0.133226 11.00000 -1.50000 H11M 2 0.434164 0.794786 0.126128 11.00000 -1.50000 AFIX 0 C115 1 0.166594 0.873375 0.344607 11.00000 0.02657 0.01913 = 0.04547 0.00352 -0.00127 -0.00669 AFIX 23 H11N 2 0.213755 0.904182 0.339115 11.00000 -1.20000 H11O 2 0.102325 0.921963 0.369453 11.00000 -1.20000 AFIX 0 C116 1 0.138053 0.859285 0.274856 11.00000 0.03154 0.03328 = 0.04818 0.01363 -0.01271 -0.01047 AFIX 137 H11P 2 0.085995 0.835246 0.279922 11.00000 -1.50000 H11Q 2 0.200746 0.808412 0.250902 11.00000 -1.50000 H11R 2 0.109187 0.925198 0.249190 11.00000 -1.50000 AFIX 0 C117 1 0.069290 0.783179 0.466990 11.00000 0.01970 0.02032 = 0.04877 -0.00476 0.00363 -0.00655 AFIX 23 H11S 2 0.034295 0.858344 0.456804 11.00000 -1.20000 H11T 2 0.072899 0.772250 0.516490 11.00000 -1.20000 AFIX 0 C118 1 0.003860 0.738591 0.441620 11.00000 0.01918 0.03578 = 0.05905 -0.00143 -0.00318 -0.01081 AFIX 137 H11U 2 0.036504 0.664641 0.453165 11.00000 -1.50000 H11V 2 -0.000455 0.749490 0.392651 11.00000 -1.50000 H11W 2 -0.066521 0.772984 0.462738 11.00000 -1.50000 AFIX 66 PART 0 C119 1 0.134503 0.140961 0.733897 11.00000 0.03891 0.04097 = 0.04287 -0.00542 -0.00673 -0.01819 AFIX 43 H119 2 0.110330 0.114550 0.701175 11.00000 -1.20000 AFIX 65 C120 1 0.115251 0.126555 0.801977 11.00000 0.05511 0.06380 = 0.05007 0.00583 0.00295 -0.03481 AFIX 43 H120 2 0.077920 0.090298 0.815785 11.00000 -1.20000 AFIX 65 C121 1 0.150619 0.165198 0.849854 11.00000 0.05801 0.06691 = 0.03053 0.00356 0.00499 -0.02550 AFIX 43 H121 2 0.137461 0.155351 0.896384 11.00000 -1.20000 AFIX 65 C122 1 0.205239 0.218247 0.829651 11.00000 0.04242 0.04516 = 0.02618 -0.00802 -0.00396 -0.01197 AFIX 43 H122 2 0.229412 0.244658 0.862373 11.00000 -1.20000 AFIX 65 C123 1 0.224492 0.232654 0.761571 11.00000 0.04130 0.04253 = 0.03042 -0.00320 -0.00129 -0.02111 AFIX 43 H123 2 0.261823 0.268911 0.747763 11.00000 -1.20000 AFIX 65 C124 1 0.189124 0.194012 0.713693 11.00000 0.03488 0.04002 = 0.02967 -0.00098 0.00100 -0.01767 AFIX 43 H124 2 0.202282 0.203858 0.667163 11.00000 -1.20000 AFIX 66 PART 0 C125 1 0.833801 0.056683 0.012023 11.00000 0.11518 0.11427 = 0.14366 -0.04112 0.04027 -0.09037 AFIX 43 H125 2 0.809097 0.007726 0.016215 11.00000 -1.20000 AFIX 65 C126 1 0.858250 0.088413 0.069080 11.00000 0.09624 0.11589 = 0.13312 -0.00602 0.00775 -0.07192 AFIX 43 H126 2 0.850255 0.061142 0.112268 11.00000 -1.20000 AFIX 65 C127 1 0.894396 0.160044 0.062946 11.00000 0.08006 0.10091 = 0.10960 0.00799 -0.03618 -0.06592 AFIX 43 H127 2 0.911105 0.181730 0.101942 11.00000 -1.20000 AFIX 65 C128 1 0.906094 0.199946 -0.000244 11.00000 0.14555 0.10206 = 0.16364 0.02893 -0.06305 -0.08656 AFIX 43 H128 2 0.930798 0.248902 -0.004436 11.00000 -1.20000 AFIX 65 C129 1 0.881646 0.168217 -0.057302 11.00000 0.15618 0.09724 = 0.15323 0.01487 -0.03465 -0.07498 AFIX 43 H129 2 0.889641 0.195488 -0.100490 11.00000 -1.20000 AFIX 65 C130 1 0.845500 0.096586 -0.051169 11.00000 0.12317 0.09678 = 0.12532 -0.05126 0.03773 -0.08293 AFIX 43 H130 2 0.828791 0.074900 -0.090166 11.00000 -1.20000 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM Yb@Cs(6)-C82/NiOEP REM R1 = 0.0636 for 16508 Fo > 4sig(Fo) and 0.0753 for all 19878 data REM 1886 parameters refined using 2052 restraints END WGHT 0.0857 8.1457 REM Highest difference peak 1.329, deepest hole -0.886, 1-sigma level 0.096 Q1 1 0.8027 0.1440 -0.0701 11.00000 0.05 1.33 Q2 1 0.2365 0.4099 0.3746 11.00000 0.05 1.32 Q3 1 0.3638 0.5351 0.2213 11.00000 0.05 1.17 Q4 1 0.4200 0.4957 0.0889 11.00000 0.05 1.04 Q5 1 0.2032 0.4348 0.2005 11.00000 0.05 0.92 Q6 1 0.3599 0.4346 0.0045 11.00000 0.05 0.91 Q7 1 0.1639 0.4953 0.0158 11.00000 0.05 0.85 Q8 1 0.2250 0.3858 -0.0154 11.00000 0.05 0.84 Q9 1 0.4283 0.5351 0.4201 11.00000 0.05 0.84 Q10 1 0.3154 0.5144 0.2913 11.00000 0.05 0.84 Q11 1 0.8698 0.2102 0.0531 11.00000 0.05 0.82 Q12 1 0.2339 0.5908 0.0698 11.00000 0.05 0.79 Q13 1 0.5212 0.3354 0.0616 11.00000 0.05 0.75 Q14 1 0.3088 0.2342 0.3954 11.00000 0.05 0.72 Q15 1 0.5030 0.3370 0.0440 11.00000 0.05 0.71 Q16 1 0.1993 0.2550 0.3818 11.00000 0.05 0.65 Q17 1 0.0648 0.2657 0.3032 11.00000 0.05 0.64 Q18 1 0.8427 0.1582 -0.0002 11.00000 0.05 0.61 Q19 1 0.1943 0.0931 0.2635 11.00000 0.05 0.58 Q20 1 0.0420 0.3187 0.1176 11.00000 0.05 0.58 ; _cod_data_source_file ja308706d_si_002.cif _cod_data_source_block yb82i _cod_original_cell_volume 3774.2(11) _cod_database_code 4118888 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.27074(12) 0.30518(16) 0.09688(8) 0.0324(2) Uani 0.35 1 d PU A 3 Yb2 Yb 0.25495(10) 0.41827(9) 0.22270(8) 0.0353(3) Uani 0.13 1 d PU A -3 Yb3 Yb 0.2554(4) 0.2497(5) 0.1237(3) 0.0443(13) Uani 0.13 1 d PU B 4 Yb4 Yb 0.2322(9) 0.2780(8) 0.1231(6) 0.0511(18) Uani 0.08 1 d PU C -4 Yb5 Yb 0.2560(12) 0.3239(11) 0.1021(7) 0.067(4) Uani 0.06 1 d PU D 5 Yb6 Yb 0.3172(5) 0.2549(6) 0.0988(2) 0.0610(12) Uani 0.06 1 d PU D -5 Yb7 Yb 0.4320(7) 0.2431(8) 0.2153(7) 0.131(3) Uani 0.05 1 d PU E 6 Yb8 Yb 0.2287(3) 0.4020(2) 0.24991(17) 0.0325(7) Uani 0.05 1 d PU E -6 Yb9 Yb 0.2158(8) 0.2506(10) 0.1593(5) 0.078(2) Uani 0.04 1 d PU F 7 Yb10 Yb 0.4185(10) 0.2007(11) 0.2359(10) 0.115(5) Uani 0.03 1 d PU F -7 Yb11 Yb 0.2813(18) 0.2083(17) 0.1471(11) 0.075(4) Uani 0.02 1 d PU G 8 C1_1 C 0.4405(6) 0.2244(6) 0.3631(4) 0.0426(18) Uani 0.57 1 d PDU H 1 C2_1 C 0.3448(7) 0.3100(5) 0.3810(5) 0.0427(19) Uani 0.57 1 d PDU H 1 C3_1 C 0.3231(7) 0.4134(6) 0.3555(5) 0.0453(19) Uani 0.57 1 d PDU H 1 C4_1 C 0.4036(8) 0.4267(10) 0.3158(6) 0.039(2) Uani 0.57 1 d PDU H 1 C5_1 C 0.4975(6) 0.3405(5) 0.2979(3) 0.0418(13) Uani 0.57 1 d PDU H 1 C6_1 C 0.5198(5) 0.2364(5) 0.3201(3) 0.0433(14) Uani 0.57 1 d PDU H 1 C7_1 C 0.5897(10) 0.1608(7) 0.2764(5) 0.045(2) Uani 0.57 1 d PDU H 1 C8_1 C 0.5796(5) 0.0666(5) 0.2704(4) 0.0515(17) Uani 0.57 1 d PDU H 1 C9_1 C 0.5103(5) 0.0531(6) 0.3110(4) 0.0462(16) Uani 0.57 1 d PDU H 1 C10_1 C 0.4471(9) 0.1267(7) 0.3635(7) 0.044(2) Uani 0.57 1 d PDU H 1 C11_1 C 0.3605(8) 0.1131(6) 0.3754(5) 0.040(2) Uani 0.57 1 d PDU H 1 C12_1 C 0.2596(4) 0.2011(3) 0.3900(2) 0.0556(11) Uani 0.57 1 d PDU H 1 C13_1 C 0.2612(7) 0.2918(7) 0.3966(6) 0.049(2) Uani 0.57 1 d PDU H 1 C14_1 C 0.1533(8) 0.3679(6) 0.3779(5) 0.051(2) Uani 0.57 1 d PDU H 1 C15_1 C 0.1365(7) 0.4612(7) 0.3544(4) 0.050(2) Uani 0.57 1 d PDU H 1 C16_1 C 0.2213(7) 0.4890(7) 0.3449(4) 0.045(2) Uani 0.57 1 d PDU H 1 C17_1 C 0.1968(7) 0.5642(9) 0.2921(4) 0.0388(17) Uani 0.57 1 d PDU H 1 C18_1 C 0.2723(8) 0.5704(10) 0.2478(6) 0.047(2) Uani 0.57 1 d PDU H 1 C19_1 C 0.3774(9) 0.5031(9) 0.2650(5) 0.052(2) Uani 0.57 1 d PDU H 1 C20_1 C 0.4618(7) 0.4624(6) 0.2133(4) 0.0411(17) Uani 0.57 1 d PDU H 1 C21_1 C 0.5383(8) 0.3589(6) 0.2372(4) 0.0439(18) Uani 0.57 1 d PDU H 1 C22_1 C 0.5956(10) 0.2806(7) 0.1886(5) 0.046(2) Uani 0.57 1 d PDU H 1 C23_1 C 0.6238(5) 0.1810(5) 0.2113(4) 0.0486(15) Uani 0.57 1 d PDU H 1 C24_1 C 0.6286(5) 0.1047(5) 0.1675(3) 0.0484(16) Uani 0.57 1 d PDU H 1 C25_1 C 0.5956(8) 0.0382(8) 0.2012(4) 0.051(3) Uani 0.57 1 d PDU H 1 C26_1 C 0.5261(6) 0.0085(7) 0.1736(4) 0.060(2) Uani 0.57 1 d PDU H 1 C27_1 C 0.4524(7) -0.0101(9) 0.2162(4) 0.053(2) Uani 0.57 1 d PDU H 1 C28_1 C 0.4541(3) 0.0047(3) 0.2830(2) 0.0495(9) Uani 0.57 1 d PDU H 1 C29_1 C 0.3624(3) 0.0449(3) 0.3281(2) 0.0541(10) Uani 0.57 1 d PDU H 1 C30_1 C 0.2709(4) 0.0569(3) 0.3008(3) 0.0606(11) Uani 0.57 1 d PDU H 1 C31_1 C 0.1752(8) 0.1444(10) 0.3145(9) 0.068(3) Uani 0.57 1 d PDU H 1 C32_1 C 0.1676(4) 0.2133(3) 0.3617(2) 0.0624(12) Uani 0.57 1 d PDU H 1 C33_1 C 0.0957(3) 0.3230(4) 0.3495(2) 0.0608(12) Uani 0.57 1 d PDU H 1 C34_1 C 0.0344(13) 0.3661(9) 0.2942(7) 0.049(2) Uani 0.57 1 d PDU H 1 C35_1 C 0.0191(8) 0.4653(8) 0.2689(6) 0.042(2) Uani 0.57 1 d PDU H 1 C36_1 C 0.0661(6) 0.5155(6) 0.3018(4) 0.0391(19) Uani 0.57 1 d PDU H 1 C37_1 C 0.0990(5) 0.5820(5) 0.2669(3) 0.0445(15) Uani 0.57 1 d PDU H 1 C38_1 C 0.0821(6) 0.6078(5) 0.1995(3) 0.0437(15) Uani 0.57 1 d PDU H 1 C39_1 C 0.1569(8) 0.6189(10) 0.1540(5) 0.052(2) Uani 0.57 1 d PDU H 1 C40_1 C 0.2586(8) 0.5981(10) 0.1756(5) 0.042(2) Uani 0.57 1 d PDU H 1 C41_1 C 0.3396(7) 0.5605(8) 0.1281(4) 0.048(2) Uani 0.57 1 d PDU H 1 C42_1 C 0.4466(8) 0.4891(7) 0.1474(4) 0.047(2) Uani 0.57 1 d PDU H 1 C43_1 C 0.5066(4) 0.4130(4) 0.0980(2) 0.0538(10) Uani 0.57 1 d PDU H 1 C44_1 C 0.5722(10) 0.3130(8) 0.1166(5) 0.050(2) Uani 0.57 1 d PDU H 1 C45_1 C 0.5858(4) 0.2349(3) 0.0689(2) 0.0553(10) Uani 0.57 1 d PDU H 1 C46_1 C 0.6108(3) 0.1366(3) 0.1013(2) 0.0534(10) Uani 0.57 1 d PDU H 1 C47_1 C 0.5488(7) 0.0950(7) 0.0676(4) 0.055(2) Uani 0.57 1 d PDU H 1 C48_1 C 0.5068(6) 0.0373(5) 0.1005(4) 0.0552(18) Uani 0.57 1 d PDU H 1 C49_1 C 0.4128(6) 0.0458(7) 0.0790(5) 0.0471(19) Uani 0.57 1 d PDU H 1 C50_1 C 0.3375(8) 0.0294(6) 0.1239(4) 0.0500(18) Uani 0.57 1 d PDU H 1 C51_1 C 0.3513(6) 0.0054(5) 0.1920(4) 0.0462(15) Uani 0.57 1 d PDU H 1 C52_1 C 0.2605(6) 0.0393(6) 0.2371(4) 0.0470(16) Uani 0.57 1 d PDU H 1 C53_1 C 0.1607(7) 0.1123(7) 0.2148(5) 0.0505(19) Uani 0.57 1 d PDU H 1 C54_1 C 0.1041(12) 0.1836(10) 0.2656(6) 0.056(3) Uani 0.57 1 d PDU H 1 C55_1 C 0.0354(14) 0.2904(9) 0.2496(6) 0.049(2) Uani 0.57 1 d PDU H 1 C56_1 C 0.0163(10) 0.3229(7) 0.1832(6) 0.046(2) Uani 0.57 1 d PDU H 1 C57_1 C -0.0006(14) 0.4215(9) 0.1535(5) 0.048(2) Uani 0.57 1 d PDU H 1 C58_1 C -0.0013(13) 0.4920(10) 0.1963(5) 0.047(2) Uani 0.57 1 d PDU H 1 C59_1 C 0.0232(11) 0.5640(11) 0.1674(5) 0.049(3) Uani 0.57 1 d PDU H 1 C60_1 C 0.0720(3) 0.5514(4) 0.0990(2) 0.0607(12) Uani 0.57 1 d PDU H 1 C61_1 C 0.1481(6) 0.5900(7) 0.0908(4) 0.050(2) Uani 0.57 1 d PDU H 1 C62_1 C 0.2410(3) 0.5351(4) 0.0478(2) 0.0603(11) Uani 0.57 1 d PDU H 1 C63_1 C 0.3365(3) 0.5256(3) 0.0648(2) 0.0567(11) Uani 0.57 1 d PDU H 1 C64_1 C 0.4363(3) 0.4399(3) 0.0445(2) 0.0523(10) Uani 0.57 1 d PDU H 1 C65_1 C 0.4392(10) 0.3670(6) 0.0029(7) 0.051(3) Uani 0.57 1 d PDU H 1 C66_1 C 0.5157(3) 0.2593(3) 0.0185(2) 0.0553(10) Uani 0.57 1 d PDU H 1 C67_1 C 0.4909(7) 0.1733(7) 0.0147(5) 0.050(2) Uani 0.57 1 d PDU H 1 C68_1 C 0.3943(6) 0.1872(6) -0.0041(3) 0.0550(18) Uani 0.57 1 d PDU H 1 C69_1 C 0.3550(8) 0.1211(7) 0.0255(4) 0.057(2) Uani 0.57 1 d PDU H 1 C70_1 C 0.2425(7) 0.1561(7) 0.0376(5) 0.054(2) Uani 0.57 1 d PDU H 1 C71_1 C 0.2326(6) 0.1004(6) 0.0979(4) 0.0484(16) Uani 0.57 1 d PDU H 1 C72_1 C 0.1468(5) 0.1432(5) 0.1450(4) 0.0426(14) Uani 0.57 1 d PDU H 1 C73_1 C 0.0687(7) 0.2468(7) 0.1297(5) 0.0479(18) Uani 0.57 1 d PDU H 1 C74_1 C 0.0801(6) 0.2995(6) 0.0700(4) 0.0569(19) Uani 0.57 1 d PDU H 1 C75_1 C 0.0394(3) 0.4071(4) 0.0841(2) 0.0552(10) Uani 0.57 1 d PDU H 1 C76_1 C 0.0792(3) 0.4750(4) 0.0586(2) 0.0610(12) Uani 0.57 1 d PDU H 1 C77_1 C 0.1642(4) 0.4299(4) 0.0082(2) 0.0645(12) Uani 0.57 1 d PDU H 1 C78_1 C 0.2430(4) 0.4575(4) 0.0048(2) 0.0592(11) Uani 0.57 1 d PDU H 1 C79_1 C 0.3423(9) 0.3700(9) -0.0183(8) 0.048(2) Uani 0.57 1 d PDU H 1 C80_1 C 0.3172(7) 0.2910(6) -0.0257(4) 0.0513(17) Uani 0.57 1 d PDU H 1 C81_1 C 0.2055(8) 0.3237(8) -0.0116(6) 0.058(2) Uani 0.57 1 d PDU H 1 C82_1 C 0.1664(5) 0.2580(6) 0.0234(3) 0.0512(16) Uani 0.57 1 d PDU H 1 C1_2 C 0.4817(10) 0.4275(8) 0.2211(6) 0.050(3) Uani 0.43 1 d PDU I 2 C2_2 C 0.5542(9) 0.3219(8) 0.2301(4) 0.044(2) Uani 0.43 1 d PDU I 2 C3_2 C 0.5473(7) 0.2603(7) 0.2895(4) 0.0458(18) Uani 0.43 1 d PDU I 2 C4_2 C 0.4608(7) 0.3089(8) 0.3390(4) 0.0452(18) Uani 0.43 1 d PDU I 2 C5_2 C 0.3842(11) 0.4192(14) 0.3278(8) 0.039(3) Uani 0.43 1 d PDU I 2 C6_2 C 0.3933(11) 0.4778(12) 0.2689(7) 0.052(3) Uani 0.43 1 d PDU I 2 C7_2 C 0.2984(11) 0.5569(14) 0.2490(8) 0.056(3) Uani 0.43 1 d PDU I 2 C8_2 C 0.2806(11) 0.5874(18) 0.1771(7) 0.058(4) Uani 0.43 1 d PDU I 2 C9_2 C 0.3593(8) 0.5430(13) 0.1311(6) 0.058(3) Uani 0.43 1 d PDU I 2 C10_2 C 0.4652(10) 0.4676(10) 0.1551(6) 0.049(3) Uani 0.43 1 d PDU I 2 C11_2 C 0.5066(4) 0.4130(4) 0.0980(2) 0.0538(10) Uani 0.43 1 d PDU I 2 C12_2 C 0.5887(13) 0.3100(10) 0.1084(6) 0.043(3) Uani 0.43 1 d PDU I 2 C13_2 C 0.6077(15) 0.2663(8) 0.1730(6) 0.044(3) Uani 0.43 1 d PDU I 2 C14_2 C 0.6388(7) 0.1560(7) 0.1676(4) 0.0444(18) Uani 0.43 1 d PDU I 2 C15_2 C 0.6254(6) 0.1048(7) 0.2223(4) 0.0457(19) Uani 0.43 1 d PDU I 2 C16_2 C 0.5831(15) 0.1547(9) 0.2874(7) 0.049(3) Uani 0.43 1 d PDU I 2 C17_2 C 0.5342(6) 0.1008(6) 0.3222(4) 0.0386(17) Uani 0.43 1 d PDU I 2 C18_2 C 0.4455(11) 0.1516(10) 0.3638(9) 0.048(3) Uani 0.43 1 d PDU I 2 C19_2 C 0.4190(8) 0.2559(9) 0.3779(5) 0.043(2) Uani 0.43 1 d PDU I 2 C20_2 C 0.3109(8) 0.3327(7) 0.3895(7) 0.048(3) Uani 0.43 1 d PDU I 2 C21_2 C 0.2906(10) 0.4339(9) 0.3598(8) 0.069(4) Uani 0.43 1 d PDU I 2 C22_2 C 0.1949(11) 0.5088(12) 0.3317(9) 0.068(4) Uani 0.43 1 d PDU I 2 C23_2 C 0.2014(12) 0.5732(17) 0.2803(7) 0.063(4) Uani 0.43 1 d PDU I 2 C24_2 C 0.1279(8) 0.6046(8) 0.2273(5) 0.066(3) Uani 0.43 1 d PDU I 2 C25_2 C 0.1769(10) 0.6088(14) 0.1645(7) 0.061(4) Uani 0.43 1 d PDU I 2 C26_2 C 0.1616(9) 0.5731(12) 0.1028(6) 0.055(3) Uani 0.43 1 d PDU I 2 C27_2 C 0.2410(3) 0.5351(4) 0.0478(2) 0.0603(11) Uani 0.43 1 d PDU I 2 C28_2 C 0.3365(3) 0.5256(3) 0.0648(2) 0.0567(11) Uani 0.43 1 d PDU I 2 C29_2 C 0.4363(3) 0.4399(3) 0.0445(2) 0.0523(10) Uani 0.43 1 d PDU I 2 C30_2 C 0.4376(14) 0.3604(7) 0.0102(12) 0.067(4) Uani 0.43 1 d PDU I 2 C31_2 C 0.5157(3) 0.2593(3) 0.0185(2) 0.0553(10) Uani 0.43 1 d PDU I 2 C32_2 C 0.5858(4) 0.2349(3) 0.0689(2) 0.0553(10) Uani 0.43 1 d PDU I 2 C33_2 C 0.6108(3) 0.1366(3) 0.1013(2) 0.0534(10) Uani 0.43 1 d PDU I 2 C34_2 C 0.5662(8) 0.0749(7) 0.0963(4) 0.050(2) Uani 0.43 1 d PDU I 2 C35_2 C 0.5562(8) 0.0166(9) 0.1535(4) 0.055(3) Uani 0.43 1 d PDU I 2 C36_2 C 0.5871(12) 0.0329(11) 0.2166(5) 0.045(3) Uani 0.43 1 d PDU I 2 C37_2 C 0.5372(6) 0.0250(6) 0.2785(4) 0.0421(19) Uani 0.43 1 d PDU I 2 C38_2 C 0.4541(3) 0.0047(3) 0.2830(2) 0.0495(9) Uani 0.43 1 d PDU I 2 C39_2 C 0.3624(3) 0.0449(3) 0.3281(2) 0.0541(10) Uani 0.43 1 d PDU I 2 C40_2 C 0.3568(10) 0.1287(10) 0.3669(8) 0.061(4) Uani 0.43 1 d PDU I 2 C41_2 C 0.2596(4) 0.2011(3) 0.3900(2) 0.0556(11) Uani 0.43 1 d PDU I 2 C42_2 C 0.2317(8) 0.3078(6) 0.3964(10) 0.050(3) Uani 0.43 1 d PDU I 2 C43_2 C 0.1315(9) 0.3874(9) 0.3717(9) 0.060(4) Uani 0.43 1 d PDU I 2 C44_2 C 0.1124(11) 0.4778(11) 0.3393(8) 0.057(3) Uani 0.43 1 d PDU I 2 C45_2 C 0.0384(11) 0.5156(12) 0.2857(7) 0.056(3) Uani 0.43 1 d PDU I 2 C46_2 C 0.0501(8) 0.5776(8) 0.2309(6) 0.063(3) Uani 0.43 1 d PDU I 2 C47_2 C 0.0317(17) 0.5506(19) 0.1634(6) 0.068(4) Uani 0.43 1 d PDU I 2 C48_2 C 0.0720(3) 0.5514(4) 0.0990(2) 0.0607(12) Uani 0.43 1 d PDU I 2 C49_2 C 0.0792(3) 0.4750(4) 0.0586(2) 0.0610(12) Uani 0.43 1 d PDU I 2 C50_2 C 0.1642(4) 0.4299(4) 0.0082(2) 0.0645(12) Uani 0.43 1 d PDU I 2 C51_2 C 0.2430(4) 0.4575(4) 0.0048(2) 0.0592(11) Uani 0.43 1 d PDU I 2 C52_2 C 0.3461(10) 0.3770(12) -0.0134(12) 0.065(4) Uani 0.43 1 d PDU I 2 C53_2 C 0.3745(9) 0.2719(9) -0.0209(5) 0.054(2) Uani 0.43 1 d PDU I 2 C54_2 C 0.4740(10) 0.2016(9) 0.0018(7) 0.053(3) Uani 0.43 1 d PDU I 2 C55_2 C 0.4942(7) 0.1096(8) 0.0412(5) 0.052(2) Uani 0.43 1 d PDU I 2 C56_2 C 0.4153(9) 0.0838(9) 0.0457(6) 0.052(2) Uani 0.43 1 d PDU I 2 C57_2 C 0.4028(10) 0.0216(9) 0.1017(6) 0.055(3) Uani 0.43 1 d PDU I 2 C58_2 C 0.4688(8) -0.0095(6) 0.1557(5) 0.053(2) Uani 0.43 1 d PDU I 2 C59_2 C 0.4219(11) -0.0161(14) 0.2173(5) 0.065(3) Uani 0.43 1 d PDU I 2 C60_2 C 0.3096(9) 0.0151(9) 0.2315(5) 0.062(2) Uani 0.43 1 d PDU I 2 C61_2 C 0.2709(4) 0.0569(3) 0.3008(3) 0.0606(11) Uani 0.43 1 d PDU I 2 C62_2 C 0.1674(9) 0.1417(13) 0.3198(11) 0.055(3) Uani 0.43 1 d PDU I 2 C63_2 C 0.1676(4) 0.2133(3) 0.3617(2) 0.0624(12) Uani 0.43 1 d PDU I 2 C64_2 C 0.0957(3) 0.3230(4) 0.3495(2) 0.0608(12) Uani 0.43 1 d PDU I 2 C65_2 C 0.035(2) 0.3499(16) 0.2932(11) 0.072(4) Uani 0.43 1 d PDU I 2 C66_2 C 0.0006(15) 0.4530(14) 0.2627(10) 0.065(4) Uani 0.43 1 d PDU I 2 C67_2 C -0.007(2) 0.4787(19) 0.1890(10) 0.075(5) Uani 0.43 1 d PDU I 2 C68_2 C 0.001(2) 0.4000(15) 0.1508(7) 0.063(4) Uani 0.43 1 d PDU I 2 C69_2 C 0.0394(3) 0.4071(4) 0.0841(2) 0.0552(10) Uani 0.43 1 d PDU I 2 C70_2 C 0.1043(9) 0.3157(8) 0.0433(6) 0.071(3) Uani 0.43 1 d PDU I 2 C71_2 C 0.1856(10) 0.3218(9) 0.0017(9) 0.061(3) Uani 0.43 1 d PDU I 2 C72_2 C 0.2901(8) 0.2448(8) -0.0128(5) 0.057(2) Uani 0.43 1 d PDU I 2 C73_2 C 0.3110(12) 0.1472(10) 0.0157(6) 0.064(3) Uani 0.43 1 d PDU I 2 C74_2 C 0.2323(10) 0.1332(11) 0.0554(9) 0.072(3) Uani 0.43 1 d PDU I 2 C75_2 C 0.2907(12) 0.0551(11) 0.1082(6) 0.068(3) Uani 0.43 1 d PDU I 2 C76_2 C 0.2491(9) 0.0498(8) 0.1744(6) 0.072(2) Uani 0.43 1 d PDU I 2 C77_2 C 0.1421(10) 0.1278(11) 0.1902(8) 0.062(3) Uani 0.43 1 d PDU I 2 C78_2 C 0.1133(19) 0.1673(18) 0.2549(8) 0.061(3) Uani 0.43 1 d PDU I 2 C79_2 C 0.041(3) 0.2744(18) 0.2452(11) 0.069(4) Uani 0.43 1 d PDU I 2 C80_2 C 0.025(2) 0.2971(13) 0.1762(10) 0.066(4) Uani 0.43 1 d PDU I 2 C81_2 C 0.0902(14) 0.2056(12) 0.1367(9) 0.071(3) Uani 0.43 1 d PDU I 2 C82_2 C 0.1317(9) 0.2147(8) 0.0693(7) 0.071(3) Uani 0.43 1 d PDU I 2 Ni1 Ni 0.48379(3) 0.47991(2) 0.418002(16) 0.01500(9) Uani 1 1 d . J 5 N1 N 0.42402(17) 0.42418(16) 0.48965(11) 0.0171(4) Uani 1 1 d . J 5 N2 N 0.61388(17) 0.34836(17) 0.41749(11) 0.0180(4) Uani 1 1 d . J 5 N4 N 0.54184(18) 0.53383(17) 0.34439(11) 0.0183(4) Uani 1 1 d . J 5 N3 N 0.35116(17) 0.60951(16) 0.41584(11) 0.0176(4) Uani 1 1 d . J 5 C83 C 0.3247(2) 0.4714(2) 0.51868(13) 0.0179(5) Uani 1 1 d . J 5 C84 C 0.3074(2) 0.4030(2) 0.56699(13) 0.0193(5) Uani 1 1 d . J 5 C85 C 0.3985(2) 0.3122(2) 0.56722(13) 0.0190(5) Uani 1 1 d . J 5 C86 C 0.4699(2) 0.3264(2) 0.51946(13) 0.0180(5) Uani 1 1 d . J 5 C87 C 0.5700(2) 0.2505(2) 0.50532(14) 0.0193(5) Uani 1 1 d . J 5 H87 H 0.5946 0.1870 0.5305 0.023 Uiso 1 1 calc R J 5 C88 C 0.6368(2) 0.26054(19) 0.45702(14) 0.0188(5) Uani 1 1 d . J 5 C89 C 0.7402(2) 0.1782(2) 0.44062(15) 0.0231(5) Uani 1 1 d . J 5 C90 C 0.7809(2) 0.2163(2) 0.38996(15) 0.0230(5) Uani 1 1 d . J 5 C91 C 0.7024(2) 0.3216(2) 0.37633(14) 0.0198(5) Uani 1 1 d . J 5 C92 C 0.7146(2) 0.3851(2) 0.32707(14) 0.0209(5) Uani 1 1 d . J 5 H92 H 0.7795 0.3593 0.3022 0.025 Uiso 1 1 calc R J 5 C93 C 0.6385(2) 0.4839(2) 0.31160(13) 0.0201(5) Uani 1 1 d . J 5 C94 C 0.6500(2) 0.5470(2) 0.25635(14) 0.0234(5) Uani 1 1 d . J 5 C95 C 0.5596(2) 0.6377(2) 0.25652(14) 0.0230(5) Uani 1 1 d . J 5 C96 C 0.4933(2) 0.6290(2) 0.31122(13) 0.0193(5) Uani 1 1 d . J 5 C97 C 0.3936(2) 0.7055(2) 0.32585(14) 0.0206(5) Uani 1 1 d . J 5 H97 H 0.3697 0.7693 0.3012 0.025 Uiso 1 1 calc R J 5 C98 C 0.3260(2) 0.6956(2) 0.37384(14) 0.0199(5) Uani 1 1 d . J 5 C99 C 0.2190(2) 0.7738(2) 0.38535(15) 0.0236(5) Uani 1 1 d . J 5 C100 C 0.1788(2) 0.7357(2) 0.43603(15) 0.0228(5) Uani 1 1 d . J 5 C101 C 0.2610(2) 0.6342(2) 0.45422(14) 0.0191(5) Uani 1 1 d . J 5 C102 C 0.2488(2) 0.5700(2) 0.50335(14) 0.0196(5) Uani 1 1 d . J 5 H102 H 0.1838 0.5957 0.5281 0.023 Uiso 1 1 calc R J 5 C103 C 0.2053(2) 0.4286(2) 0.60341(14) 0.0229(5) Uani 1 1 d . J 5 H10A H 0.1722 0.5006 0.6178 0.027 Uiso 1 1 calc R J 5 H10B H 0.2181 0.3831 0.6443 0.027 Uiso 1 1 calc R J 5 C104 C 0.1308(3) 0.4157(3) 0.55927(17) 0.0344(7) Uani 1 1 d . J 5 H10C H 0.1624 0.3440 0.5461 0.052 Uiso 1 1 calc R J 5 H10D H 0.1175 0.4610 0.5189 0.052 Uiso 1 1 calc R J 5 H10E H 0.0647 0.4339 0.5846 0.052 Uiso 1 1 calc R J 5 C105 C 0.4212(2) 0.2121(2) 0.60391(14) 0.0235(5) Uani 1 1 d . J 5 H10F H 0.3740 0.2262 0.6445 0.028 Uiso 1 1 calc R J 5 H10G H 0.4939 0.1779 0.6189 0.028 Uiso 1 1 calc R J 5 C106 C 0.4068(3) 0.1398(3) 0.55959(17) 0.0339(7) Uani 1 1 d . J 5 H10H H 0.4559 0.1229 0.5205 0.051 Uiso 1 1 calc R J 5 H10I H 0.3352 0.1737 0.5443 0.051 Uiso 1 1 calc R J 5 H10J H 0.4202 0.0765 0.5856 0.051 Uiso 1 1 calc R J 5 C107 C 0.7871(2) 0.0720(2) 0.47355(18) 0.0301(6) Uani 1 1 d . J 5 H10K H 0.7729 0.0780 0.5228 0.036 Uiso 1 1 calc R J 5 H10L H 0.8638 0.0375 0.4651 0.036 Uiso 1 1 calc R J 5 C108 C 0.7438(3) 0.0054(2) 0.4475(2) 0.0409(8) Uani 1 1 d . J 5 H10M H 0.7636 -0.0065 0.3996 0.061 Uiso 1 1 calc R J 5 H10N H 0.6675 0.0409 0.4534 0.061 Uiso 1 1 calc R J 5 H10O H 0.7726 -0.0608 0.4728 0.061 Uiso 1 1 calc R J 5 C109 C 0.8843(2) 0.1627(2) 0.35146(18) 0.0302(6) Uani 1 1 d . J 5 H10P H 0.9327 0.1015 0.3783 0.036 Uiso 1 1 calc R J 5 H10Q H 0.9148 0.2098 0.3451 0.036 Uiso 1 1 calc R J 5 C110 C 0.8748(3) 0.1288(3) 0.2825(2) 0.0416(8) Uani 1 1 d . J 5 H11A H 0.8282 0.1892 0.2553 0.062 Uiso 1 1 calc R J 5 H11B H 0.8461 0.0809 0.2885 0.062 Uiso 1 1 calc R J 5 H11C H 0.9439 0.0945 0.2597 0.062 Uiso 1 1 calc R J 5 C111 C 0.7419(2) 0.5113(3) 0.20720(16) 0.0281(6) Uani 1 1 d . J 5 H11D H 0.8070 0.4753 0.2322 0.034 Uiso 1 1 calc R J 5 H11E H 0.7415 0.5721 0.1829 0.034 Uiso 1 1 calc R J 5 C112 C 0.7418(3) 0.4392(3) 0.15621(16) 0.0320(7) Uani 1 1 d . J 5 H11F H 0.6770 0.4740 0.1317 0.048 Uiso 1 1 calc R J 5 H11G H 0.7465 0.3770 0.1798 0.048 Uiso 1 1 calc R J 5 H11H H 0.8017 0.4202 0.1244 0.048 Uiso 1 1 calc R J 5 C113 C 0.5269(3) 0.7293(2) 0.20828(16) 0.0291(6) Uani 1 1 d . J 5 H11I H 0.5896 0.7254 0.1834 0.035 Uiso 1 1 calc R J 5 H11J H 0.4948 0.7928 0.2342 0.035 Uiso 1 1 calc R J 5 C114 C 0.4494(3) 0.7364(3) 0.15789(16) 0.0331(7) Uani 1 1 d . J 5 H11K H 0.3847 0.7462 0.1820 0.050 Uiso 1 1 calc R J 5 H11L H 0.4796 0.6726 0.1332 0.050 Uiso 1 1 calc R J 5 H11M H 0.4342 0.7948 0.1261 0.050 Uiso 1 1 calc R J 5 C115 C 0.1666(3) 0.8734(2) 0.34461(18) 0.0324(7) Uani 1 1 d . J 5 H11N H 0.2138 0.9042 0.3391 0.039 Uiso 1 1 calc R J 5 H11O H 0.1023 0.9220 0.3695 0.039 Uiso 1 1 calc R J 5 C116 C 0.1381(3) 0.8593(3) 0.2749(2) 0.0400(8) Uani 1 1 d . J 5 H11P H 0.0860 0.8352 0.2799 0.060 Uiso 1 1 calc R J 5 H11Q H 0.2007 0.8084 0.2509 0.060 Uiso 1 1 calc R J 5 H11R H 0.1092 0.9252 0.2492 0.060 Uiso 1 1 calc R J 5 C117 C 0.0693(2) 0.7832(2) 0.46699(19) 0.0309(7) Uani 1 1 d . J 5 H11S H 0.0343 0.8583 0.4568 0.037 Uiso 1 1 calc R J 5 H11T H 0.0729 0.7722 0.5165 0.037 Uiso 1 1 calc R J 5 C118 C 0.0039(3) 0.7386(3) 0.4416(2) 0.0389(8) Uani 1 1 d . J 5 H11U H 0.0365 0.6646 0.4532 0.058 Uiso 1 1 calc R J 5 H11V H -0.0005 0.7495 0.3927 0.058 Uiso 1 1 calc R J 5 H11W H -0.0665 0.7730 0.4627 0.058 Uiso 1 1 calc R J 5 C119 C 0.1345(2) 0.1410(2) 0.73390(11) 0.0408(8) Uani 1 1 d GU . . H119 H 0.1103 0.1146 0.7012 0.049 Uiso 1 1 calc R . . C120 C 0.1153(2) 0.1266(2) 0.80198(13) 0.0543(10) Uani 1 1 d GU . . H120 H 0.0779 0.0903 0.8158 0.065 Uiso 1 1 calc R . . C121 C 0.1506(2) 0.1652(2) 0.84985(9) 0.0543(11) Uani 1 1 d GU . . H121 H 0.1375 0.1554 0.8964 0.065 Uiso 1 1 calc R . . C122 C 0.2052(2) 0.2182(2) 0.82965(10) 0.0412(8) Uani 1 1 d GU . . H122 H 0.2294 0.2447 0.8624 0.049 Uiso 1 1 calc R . . C123 C 0.22449(19) 0.23265(19) 0.76157(11) 0.0375(7) Uani 1 1 d GU . . H123 H 0.2618 0.2689 0.7478 0.045 Uiso 1 1 calc R . . C124 C 0.1891(2) 0.19401(19) 0.71369(8) 0.0351(7) Uani 1 1 d GU . . H124 H 0.2023 0.2039 0.6672 0.042 Uiso 1 1 calc R . . C125 C 0.8338(5) 0.0567(4) 0.0120(3) 0.110(2) Uani 1 1 d GU . . H125 H 0.8091 0.0077 0.0162 0.132 Uiso 1 1 calc R . . C126 C 0.8582(4) 0.0884(4) 0.0691(2) 0.107(2) Uani 1 1 d GU . . H126 H 0.8503 0.0611 0.1123 0.128 Uiso 1 1 calc R . . C127 C 0.8944(4) 0.1600(4) 0.0629(2) 0.0863(18) Uani 1 1 d GU . . H127 H 0.9111 0.1817 0.1019 0.104 Uiso 1 1 calc R . . C128 C 0.9061(5) 0.1999(4) -0.0002(3) 0.124(2) Uani 1 1 d GU . . H128 H 0.9308 0.2489 -0.0044 0.149 Uiso 1 1 calc R . . C129 C 0.8816(5) 0.1682(4) -0.0573(2) 0.129(3) Uani 1 1 d GU . . H129 H 0.8896 0.1955 -0.1005 0.155 Uiso 1 1 calc R . . C130 C 0.8455(5) 0.0966(4) -0.0512(2) 0.102(2) Uani 1 1 d GU . . H130 H 0.8288 0.0749 -0.0902 0.123 Uiso 1 1 calc R . . 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 Yb1 0.0441(5) 0.0461(6) 0.0139(3) -0.0035(4) -0.0081(3) -0.0260(5) Yb2 0.0319(6) 0.0259(5) 0.0479(8) -0.0197(5) 0.0060(6) -0.0125(5) Yb3 0.049(2) 0.077(3) 0.0263(14) -0.022(2) -0.0019(15) -0.043(2) Yb4 0.063(4) 0.069(4) 0.041(3) 0.010(3) -0.027(3) -0.045(3) Yb5 0.097(6) 0.064(5) 0.035(4) -0.003(3) -0.035(4) -0.030(4) Yb6 0.089(4) 0.078(3) 0.0250(16) -0.019(2) -0.006(2) -0.045(3) Yb7 0.092(5) 0.119(7) 0.199(10) 0.001(6) -0.065(6) -0.057(5) Yb8 0.0432(18) 0.0325(15) 0.0272(14) -0.0132(12) 0.0109(13) -0.0226(14) Yb9 0.080(5) 0.110(6) 0.081(5) -0.028(5) -0.007(4) -0.072(5) Yb10 0.078(6) 0.088(7) 0.198(12) 0.072(7) -0.059(7) -0.058(6) Yb11 0.083(6) 0.081(7) 0.058(6) -0.018(5) -0.016(6) -0.035(5) C1_1 0.055(4) 0.048(4) 0.026(3) 0.007(3) -0.023(3) -0.024(3) C2_1 0.061(5) 0.042(3) 0.021(3) -0.007(3) -0.015(3) -0.019(3) C3_1 0.068(5) 0.046(3) 0.032(3) -0.012(3) -0.009(4) -0.033(3) C4_1 0.059(4) 0.052(4) 0.029(4) -0.009(3) -0.004(3) -0.045(3) C5_1 0.056(3) 0.049(3) 0.039(3) -0.001(2) -0.019(3) -0.038(3) C6_1 0.042(3) 0.052(3) 0.043(3) 0.007(3) -0.026(3) -0.026(3) C7_1 0.023(3) 0.056(4) 0.055(4) 0.008(4) -0.016(3) -0.016(3) C8_1 0.035(3) 0.043(3) 0.051(4) 0.007(3) -0.010(3) 0.001(3) C9_1 0.045(3) 0.033(3) 0.045(3) 0.007(3) -0.011(3) -0.007(3) C10_1 0.055(4) 0.036(4) 0.031(3) 0.016(3) -0.020(3) -0.014(3) C11_1 0.054(4) 0.033(3) 0.024(3) 0.016(3) -0.010(3) -0.014(3) C12_1 0.063(2) 0.059(2) 0.0310(17) 0.0074(16) 0.0070(17) -0.0203(19) C13_1 0.065(5) 0.053(4) 0.016(3) -0.001(3) 0.002(4) -0.018(4) C14_1 0.056(5) 0.046(4) 0.030(4) -0.006(3) 0.021(4) -0.009(4) C15_1 0.048(5) 0.051(4) 0.025(3) -0.012(3) 0.012(3) -0.005(4) C16_1 0.073(5) 0.036(3) 0.023(3) -0.014(3) -0.003(3) -0.021(4) C17_1 0.067(4) 0.021(3) 0.033(3) -0.014(3) 0.018(3) -0.025(3) C18_1 0.066(5) 0.032(4) 0.048(4) -0.013(3) 0.013(4) -0.029(4) C19_1 0.066(5) 0.050(4) 0.055(4) -0.020(3) -0.006(4) -0.037(4) C20_1 0.053(4) 0.047(4) 0.043(4) 0.001(3) -0.007(3) -0.040(3) C21_1 0.053(4) 0.050(4) 0.048(4) 0.000(3) -0.025(3) -0.037(3) C22_1 0.036(4) 0.059(4) 0.056(5) 0.000(4) -0.013(4) -0.032(3) C23_1 0.023(3) 0.056(4) 0.063(4) -0.005(3) -0.009(3) -0.014(3) C24_1 0.027(3) 0.046(3) 0.062(4) -0.011(3) 0.000(3) -0.008(3) C25_1 0.030(3) 0.039(4) 0.053(4) -0.001(3) 0.007(3) 0.007(3) C26_1 0.052(4) 0.033(3) 0.057(4) -0.019(3) 0.000(4) 0.012(3) C27_1 0.055(4) 0.024(3) 0.061(4) -0.007(3) -0.007(3) -0.002(3) C28_1 0.056(2) 0.0249(15) 0.059(2) 0.0078(15) -0.0057(18) -0.0137(15) C29_1 0.061(2) 0.0359(17) 0.058(2) 0.0139(16) -0.0065(19) -0.0188(17) C30_1 0.070(3) 0.045(2) 0.075(3) 0.0140(19) -0.002(2) -0.0360(19) C31_1 0.057(4) 0.068(5) 0.080(5) 0.027(4) 0.009(4) -0.036(4) C32_1 0.058(2) 0.071(3) 0.051(2) 0.015(2) 0.0138(19) -0.029(2) C33_1 0.049(2) 0.070(2) 0.044(2) 0.0024(19) 0.0250(18) -0.0167(19) C34_1 0.030(3) 0.055(4) 0.051(4) 0.002(4) 0.015(3) -0.015(3) C35_1 0.022(4) 0.046(4) 0.036(3) -0.006(3) 0.005(3) -0.001(3) C36_1 0.028(4) 0.038(3) 0.031(3) -0.013(3) 0.011(3) 0.000(3) C37_1 0.048(3) 0.027(3) 0.041(3) -0.017(2) 0.013(3) -0.004(2) C38_1 0.037(3) 0.026(3) 0.052(4) -0.004(3) 0.007(3) -0.003(3) C39_1 0.053(4) 0.026(4) 0.058(4) 0.005(3) 0.011(4) -0.006(3) C40_1 0.059(4) 0.021(3) 0.047(4) -0.002(3) 0.007(3) -0.020(3) C41_1 0.064(4) 0.026(3) 0.059(4) 0.001(3) 0.013(4) -0.029(3) C42_1 0.057(5) 0.047(4) 0.047(4) 0.008(3) 0.000(3) -0.036(3) C43_1 0.057(2) 0.060(2) 0.055(2) 0.0036(18) 0.0059(18) -0.0375(19) C44_1 0.036(4) 0.070(4) 0.055(4) 0.000(4) 0.006(3) -0.035(3) C45_1 0.046(2) 0.060(2) 0.052(2) -0.0061(18) 0.0075(18) -0.0203(18) C46_1 0.0392(19) 0.052(2) 0.049(2) -0.0060(17) 0.0157(17) -0.0077(17) C47_1 0.051(4) 0.046(4) 0.046(4) -0.016(3) 0.015(3) -0.005(3) C48_1 0.053(4) 0.039(3) 0.058(4) -0.026(3) 0.007(3) -0.008(3) C49_1 0.059(4) 0.039(4) 0.046(4) -0.029(3) 0.005(3) -0.022(3) C50_1 0.062(4) 0.034(3) 0.058(4) -0.022(3) -0.005(4) -0.023(3) C51_1 0.059(4) 0.021(2) 0.061(4) -0.010(2) -0.006(3) -0.019(3) C52_1 0.056(4) 0.040(3) 0.066(4) 0.007(3) -0.008(3) -0.040(3) C53_1 0.054(4) 0.052(4) 0.068(5) 0.001(4) -0.005(4) -0.043(3) C54_1 0.042(4) 0.063(5) 0.072(5) 0.012(4) 0.009(4) -0.037(4) C55_1 0.029(4) 0.065(5) 0.058(4) 0.003(4) 0.011(4) -0.029(4) C56_1 0.020(3) 0.059(4) 0.064(4) 0.003(4) -0.007(3) -0.024(3) C57_1 0.021(3) 0.064(5) 0.053(4) 0.011(4) -0.008(3) -0.017(4) C58_1 0.023(3) 0.052(4) 0.041(4) 0.001(3) 0.000(3) 0.001(3) C59_1 0.029(4) 0.042(4) 0.049(4) -0.003(3) 0.002(3) 0.006(4) C60_1 0.038(2) 0.058(2) 0.065(3) 0.008(2) -0.0032(18) -0.0069(18) C61_1 0.044(4) 0.040(4) 0.047(4) 0.021(3) -0.009(3) -0.008(3) C62_1 0.054(2) 0.059(2) 0.058(2) 0.0154(19) 0.0005(19) -0.0215(19) C63_1 0.066(2) 0.048(2) 0.054(2) 0.0134(17) 0.0089(19) -0.0285(19) C64_1 0.056(2) 0.055(2) 0.045(2) 0.0131(17) 0.0088(17) -0.0291(18) C65_1 0.061(4) 0.068(4) 0.019(4) 0.005(3) -0.003(3) -0.026(4) C66_1 0.051(2) 0.063(2) 0.042(2) -0.0112(18) 0.0069(17) -0.0193(19) C67_1 0.045(4) 0.061(4) 0.033(4) -0.020(3) 0.009(3) -0.015(4) C68_1 0.068(4) 0.064(4) 0.026(3) -0.025(3) 0.007(3) -0.024(3) C69_1 0.069(5) 0.062(4) 0.039(4) -0.028(3) -0.003(4) -0.027(4) C70_1 0.068(4) 0.062(4) 0.044(4) -0.023(3) -0.014(3) -0.037(3) C71_1 0.059(4) 0.046(3) 0.056(4) -0.019(3) -0.016(3) -0.033(3) C72_1 0.049(3) 0.049(3) 0.054(4) -0.002(3) -0.017(3) -0.040(3) C73_1 0.033(3) 0.068(4) 0.056(4) -0.009(4) -0.016(3) -0.032(3) C74_1 0.046(4) 0.079(4) 0.056(4) -0.002(3) -0.027(3) -0.035(3) C75_1 0.0347(18) 0.079(3) 0.050(2) 0.0021(19) -0.0229(16) -0.0240(18) C76_1 0.040(2) 0.081(3) 0.046(2) 0.006(2) -0.0146(17) -0.015(2) C77_1 0.050(2) 0.093(3) 0.040(2) 0.009(2) -0.0107(18) -0.026(2) C78_1 0.063(2) 0.075(3) 0.0318(18) 0.0088(18) -0.0001(17) -0.028(2) C79_1 0.062(4) 0.068(4) 0.009(3) 0.001(3) -0.002(3) -0.027(4) C80_1 0.064(4) 0.074(4) 0.018(3) -0.010(3) 0.001(3) -0.034(4) C81_1 0.056(4) 0.083(5) 0.024(4) -0.009(3) -0.015(3) -0.022(4) C82_1 0.057(4) 0.075(4) 0.034(3) -0.014(3) -0.022(3) -0.038(3) C1_2 0.051(5) 0.067(6) 0.053(5) -0.017(5) 0.000(4) -0.043(4) C2_2 0.038(4) 0.074(5) 0.042(4) -0.019(4) 0.004(3) -0.042(4) C3_2 0.038(4) 0.068(5) 0.039(4) -0.004(4) -0.011(3) -0.030(4) C4_2 0.046(4) 0.071(5) 0.026(3) -0.016(3) -0.013(3) -0.032(4) C5_2 0.057(5) 0.054(5) 0.032(5) -0.013(4) 0.000(4) -0.046(4) C6_2 0.059(5) 0.061(6) 0.058(5) -0.024(4) -0.001(4) -0.042(4) C7_2 0.067(6) 0.042(5) 0.074(6) -0.026(5) -0.005(5) -0.036(5) C8_2 0.069(6) 0.036(6) 0.073(6) -0.007(5) -0.002(5) -0.029(5) C9_2 0.066(6) 0.043(5) 0.071(6) 0.005(5) 0.003(5) -0.034(4) C10_2 0.054(5) 0.057(5) 0.064(6) 0.007(4) -0.006(4) -0.050(4) C11_2 0.057(2) 0.060(2) 0.055(2) 0.0036(18) 0.0059(18) -0.0375(19) C12_2 0.039(5) 0.057(4) 0.043(5) -0.001(4) 0.001(4) -0.033(4) C13_2 0.032(4) 0.059(5) 0.044(5) -0.002(4) 0.009(4) -0.026(4) C14_2 0.031(4) 0.049(4) 0.048(4) -0.009(4) 0.010(3) -0.016(3) C15_2 0.025(3) 0.044(4) 0.053(4) 0.006(3) 0.004(3) -0.006(3) C16_2 0.033(5) 0.054(5) 0.048(5) 0.014(4) -0.017(4) -0.012(4) C17_2 0.038(4) 0.032(3) 0.032(3) 0.011(3) -0.014(3) -0.005(3) C18_2 0.049(5) 0.047(6) 0.029(4) 0.015(4) -0.008(4) -0.010(4) C19_2 0.049(5) 0.057(5) 0.022(4) -0.008(4) -0.012(3) -0.022(4) C20_2 0.050(5) 0.065(5) 0.029(4) -0.019(4) -0.007(4) -0.024(4) C21_2 0.070(6) 0.069(6) 0.045(5) -0.035(4) -0.017(5) -0.009(5) C22_2 0.068(6) 0.057(6) 0.064(6) -0.029(5) -0.002(5) -0.015(5) C23_2 0.074(6) 0.038(5) 0.070(6) -0.015(5) 0.008(5) -0.020(5) C24_2 0.062(5) 0.033(4) 0.076(6) -0.003(4) 0.008(5) -0.002(4) C25_2 0.061(6) 0.029(5) 0.074(6) 0.006(5) 0.011(5) -0.009(5) C26_2 0.048(5) 0.040(5) 0.065(6) 0.012(5) 0.003(5) -0.014(4) C27_2 0.054(2) 0.059(2) 0.058(2) 0.0154(19) 0.0005(19) -0.0215(19) C28_2 0.066(2) 0.048(2) 0.054(2) 0.0134(17) 0.0089(19) -0.0285(19) C29_2 0.056(2) 0.055(2) 0.045(2) 0.0131(17) 0.0088(17) -0.0291(18) C30_2 0.066(5) 0.076(6) 0.039(6) 0.007(5) 0.016(5) -0.021(5) C31_2 0.051(2) 0.063(2) 0.042(2) -0.0112(18) 0.0069(17) -0.0193(19) C32_2 0.046(2) 0.060(2) 0.052(2) -0.0061(18) 0.0075(18) -0.0203(18) C33_2 0.0392(19) 0.052(2) 0.049(2) -0.0060(17) 0.0157(17) -0.0077(17) C34_2 0.047(4) 0.035(4) 0.043(4) -0.015(4) 0.017(4) -0.001(4) C35_2 0.056(5) 0.026(4) 0.051(5) -0.017(4) 0.012(4) 0.008(4) C36_2 0.039(5) 0.028(4) 0.057(5) -0.004(4) 0.002(4) -0.008(3) C37_2 0.039(4) 0.024(3) 0.051(4) 0.011(3) -0.001(3) -0.007(3) C38_2 0.056(2) 0.0249(15) 0.059(2) 0.0078(15) -0.0057(18) -0.0137(15) C39_2 0.061(2) 0.0359(17) 0.058(2) 0.0139(16) -0.0065(19) -0.0188(17) C40_2 0.063(5) 0.050(5) 0.032(5) 0.025(4) 0.004(4) -0.002(4) C41_2 0.063(2) 0.059(2) 0.0310(17) 0.0074(16) 0.0070(17) -0.0203(19) C42_2 0.050(5) 0.057(5) 0.029(4) -0.008(4) 0.008(4) -0.014(4) C43_2 0.040(5) 0.069(6) 0.037(5) -0.017(5) 0.011(4) 0.001(5) C44_2 0.043(5) 0.056(5) 0.060(6) -0.027(5) 0.015(5) -0.013(4) C45_2 0.037(5) 0.052(5) 0.064(6) -0.016(5) 0.015(4) -0.010(4) C46_2 0.042(4) 0.041(4) 0.085(6) -0.007(4) 0.012(5) -0.006(4) C47_2 0.029(5) 0.062(6) 0.071(6) 0.002(5) -0.003(5) 0.011(5) C48_2 0.038(2) 0.058(2) 0.065(3) 0.008(2) -0.0032(18) -0.0069(18) C49_2 0.040(2) 0.081(3) 0.046(2) 0.006(2) -0.0146(17) -0.015(2) C50_2 0.050(2) 0.093(3) 0.040(2) 0.009(2) -0.0107(18) -0.026(2) C51_2 0.063(2) 0.075(3) 0.0318(18) 0.0088(18) -0.0001(17) -0.028(2) C52_2 0.059(5) 0.084(6) 0.025(6) 0.015(5) 0.015(5) -0.018(5) C53_2 0.055(5) 0.083(5) 0.021(3) -0.012(4) 0.011(4) -0.030(4) C54_2 0.051(5) 0.075(5) 0.029(4) -0.014(4) 0.012(4) -0.026(4) C55_2 0.051(4) 0.052(4) 0.039(4) -0.029(4) 0.012(4) -0.012(4) C56_2 0.067(5) 0.046(4) 0.038(4) -0.025(4) 0.014(4) -0.023(4) C57_2 0.073(5) 0.036(4) 0.065(5) -0.031(4) 0.017(5) -0.032(4) C58_2 0.073(5) 0.017(3) 0.056(4) -0.016(3) 0.010(4) -0.012(3) C59_2 0.077(6) 0.032(4) 0.070(5) -0.002(4) 0.013(5) -0.015(5) C60_2 0.077(5) 0.041(4) 0.086(6) 0.007(4) 0.002(5) -0.045(4) C61_2 0.070(3) 0.045(2) 0.075(3) 0.0140(19) -0.002(2) -0.0360(19) C62_2 0.057(5) 0.063(5) 0.067(5) 0.011(5) 0.006(4) -0.050(4) C63_2 0.058(2) 0.071(3) 0.051(2) 0.015(2) 0.0138(19) -0.029(2) C64_2 0.049(2) 0.070(2) 0.044(2) 0.0024(19) 0.0250(18) -0.0167(19) C65_2 0.045(6) 0.081(6) 0.064(6) -0.001(6) 0.021(5) -0.011(6) C66_2 0.034(6) 0.071(6) 0.065(6) -0.012(5) 0.015(5) -0.006(5) C67_2 0.035(6) 0.078(7) 0.072(6) -0.007(6) 0.001(5) 0.006(5) C68_2 0.034(5) 0.082(6) 0.070(6) 0.001(5) -0.013(5) -0.023(5) C69_2 0.0347(18) 0.079(3) 0.050(2) 0.0021(19) -0.0229(16) -0.0240(18) C70_2 0.059(5) 0.095(6) 0.063(5) -0.009(5) -0.033(4) -0.035(5) C71_2 0.054(5) 0.089(5) 0.039(6) -0.013(5) -0.024(4) -0.030(5) C72_2 0.059(5) 0.092(5) 0.025(4) -0.023(4) -0.008(3) -0.037(4) C73_2 0.070(5) 0.082(5) 0.042(5) -0.038(4) -0.009(5) -0.033(5) C74_2 0.084(6) 0.080(6) 0.066(6) -0.034(5) -0.015(5) -0.045(5) C75_2 0.087(6) 0.056(5) 0.080(6) -0.034(4) -0.003(5) -0.047(5) C76_2 0.091(5) 0.056(4) 0.092(6) -0.018(4) 0.008(5) -0.053(4) C77_2 0.067(5) 0.071(5) 0.085(6) -0.007(5) 0.004(5) -0.062(4) C78_2 0.058(6) 0.077(6) 0.078(6) 0.001(5) 0.005(5) -0.056(5) C79_2 0.047(6) 0.090(7) 0.071(6) -0.001(6) 0.010(6) -0.035(6) C80_2 0.041(5) 0.089(7) 0.076(6) -0.004(6) -0.008(5) -0.038(5) C81_2 0.061(6) 0.093(6) 0.080(6) -0.019(5) -0.012(5) -0.052(5) C82_2 0.069(5) 0.092(5) 0.074(5) -0.022(5) -0.029(4) -0.049(4) Ni1 0.01519(16) 0.01454(15) 0.01636(16) -0.00120(11) 0.00059(11) -0.00805(12) N1 0.0165(10) 0.0169(9) 0.0186(10) -0.0018(8) -0.0004(8) -0.0085(8) N2 0.0175(10) 0.0173(10) 0.0200(10) -0.0024(8) 0.0003(8) -0.0090(8) N4 0.0200(11) 0.0185(10) 0.0186(10) -0.0014(8) 0.0002(8) -0.0111(9) N3 0.0191(10) 0.0167(9) 0.0190(10) -0.0019(8) 0.0002(8) -0.0100(8) C83 0.0206(12) 0.0210(12) 0.0167(11) -0.0028(9) 0.0005(9) -0.0134(10) C84 0.0229(13) 0.0235(12) 0.0168(11) -0.0028(9) 0.0019(9) -0.0154(11) C85 0.0224(13) 0.0224(12) 0.0174(11) -0.0008(9) -0.0005(9) -0.0149(10) C86 0.0219(12) 0.0196(11) 0.0166(11) -0.0007(9) -0.0009(9) -0.0131(10) C87 0.0219(13) 0.0169(11) 0.0213(12) 0.0000(9) -0.0029(10) -0.0108(10) C88 0.0170(12) 0.0167(11) 0.0228(12) -0.0019(9) -0.0006(9) -0.0080(10) C89 0.0191(12) 0.0189(12) 0.0304(14) -0.0026(10) -0.0007(11) -0.0083(10) C90 0.0170(12) 0.0212(12) 0.0301(14) -0.0045(10) 0.0013(10) -0.0086(10) C91 0.0179(12) 0.0197(12) 0.0225(12) -0.0034(9) 0.0008(10) -0.0095(10) C92 0.0197(12) 0.0234(12) 0.0222(12) -0.0040(10) 0.0032(10) -0.0125(10) C93 0.0216(13) 0.0247(12) 0.0189(12) -0.0025(9) 0.0013(10) -0.0150(11) C94 0.0270(14) 0.0282(13) 0.0208(12) -0.0008(10) 0.0016(10) -0.0182(12) C95 0.0296(14) 0.0262(13) 0.0209(12) 0.0001(10) 0.0007(11) -0.0199(12) C96 0.0236(13) 0.0197(11) 0.0186(12) 0.0008(9) -0.0010(10) -0.0137(10) C97 0.0262(13) 0.0169(11) 0.0214(12) 0.0015(9) -0.0030(10) -0.0124(10) C98 0.0211(12) 0.0167(11) 0.0236(12) -0.0013(9) -0.0019(10) -0.0102(10) C99 0.0221(13) 0.0178(12) 0.0310(14) -0.0017(10) -0.0020(11) -0.0095(10) C100 0.0189(12) 0.0185(12) 0.0304(14) -0.0042(10) -0.0001(11) -0.0082(10) C101 0.0174(12) 0.0178(11) 0.0237(12) -0.0033(9) -0.0008(10) -0.0094(10) C102 0.0185(12) 0.0214(12) 0.0216(12) -0.0057(9) 0.0030(9) -0.0116(10) C103 0.0243(13) 0.0300(14) 0.0196(12) -0.0049(10) 0.0052(10) -0.0173(12) C104 0.0275(15) 0.056(2) 0.0307(16) -0.0145(14) 0.0079(12) -0.0279(15) C105 0.0291(14) 0.0246(13) 0.0213(12) 0.0028(10) -0.0009(11) -0.0169(12) C106 0.053(2) 0.0278(15) 0.0309(16) 0.0037(12) -0.0077(14) -0.0274(15) C107 0.0223(14) 0.0180(12) 0.0448(18) 0.0024(12) 0.0004(12) -0.0063(11) C108 0.0413(19) 0.0196(14) 0.061(2) -0.0063(14) 0.0032(17) -0.0142(14) C109 0.0191(13) 0.0244(13) 0.0412(17) -0.0036(12) 0.0063(12) -0.0064(11) C110 0.0345(18) 0.0363(17) 0.052(2) -0.0200(16) 0.0179(16) -0.0153(15) C111 0.0289(15) 0.0346(15) 0.0257(14) -0.0009(11) 0.0045(11) -0.0200(13) C112 0.0344(17) 0.0403(17) 0.0234(14) -0.0025(12) 0.0061(12) -0.0203(14) C113 0.0376(17) 0.0276(14) 0.0256(14) 0.0047(11) 0.0015(12) -0.0196(13) C114 0.0441(19) 0.0326(15) 0.0230(14) 0.0054(12) -0.0035(13) -0.0192(14) C115 0.0266(15) 0.0191(13) 0.0455(19) 0.0035(12) -0.0013(13) -0.0067(12) C116 0.0315(17) 0.0333(17) 0.048(2) 0.0136(15) -0.0127(15) -0.0105(14) C117 0.0197(14) 0.0203(13) 0.0488(19) -0.0048(12) 0.0036(13) -0.0066(11) C118 0.0192(14) 0.0358(17) 0.059(2) -0.0014(16) -0.0032(14) -0.0108(13) C119 0.0389(19) 0.0410(18) 0.0429(19) -0.0054(15) -0.0067(15) -0.0182(15) C120 0.055(2) 0.064(3) 0.050(2) 0.0058(19) 0.0029(19) -0.035(2) C121 0.058(2) 0.067(3) 0.0305(18) 0.0036(17) 0.0050(17) -0.025(2) C122 0.0424(19) 0.0452(19) 0.0262(15) -0.0080(14) -0.0040(14) -0.0120(16) C123 0.0413(18) 0.0425(18) 0.0304(16) -0.0032(13) -0.0013(14) -0.0211(15) C124 0.0349(17) 0.0400(17) 0.0297(15) -0.0010(13) 0.0010(13) -0.0177(14) C125 0.115(5) 0.114(4) 0.144(6) -0.041(4) 0.040(4) -0.090(4) C126 0.096(4) 0.116(5) 0.133(6) -0.006(4) 0.008(4) -0.072(4) C127 0.080(3) 0.101(4) 0.110(4) 0.008(3) -0.036(3) -0.066(3) C128 0.146(5) 0.102(4) 0.164(6) 0.029(4) -0.063(5) -0.087(4) C129 0.156(6) 0.097(5) 0.153(6) 0.015(5) -0.035(5) -0.075(4) C130 0.123(5) 0.097(4) 0.125(5) -0.051(4) 0.038(4) -0.083(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 '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 C10_1 C1_1 C2_1 119.4(6) C10_1 C1_1 C6_1 115.1(8) C2_1 C1_1 C6_1 121.3(7) C13_1 C2_1 C1_1 116.7(6) C13_1 C2_1 C3_1 118.3(7) C1_1 C2_1 C3_1 119.5(7) C16_1 C3_1 C4_1 115.5(8) C16_1 C3_1 C2_1 120.3(8) C4_1 C3_1 C2_1 119.5(8) C19_1 C4_1 C5_1 109.7(8) C19_1 C4_1 C3_1 120.9(11) C5_1 C4_1 C3_1 119.9(9) C21_1 C5_1 C4_1 110.8(7) C21_1 C5_1 C6_1 120.9(7) C4_1 C5_1 C6_1 121.9(7) C7_1 C6_1 C5_1 113.5(7) C7_1 C6_1 C1_1 122.9(7) C5_1 C6_1 C1_1 117.8(6) C6_1 C7_1 C23_1 124.9(9) C6_1 C7_1 C8_1 118.9(9) C23_1 C7_1 C8_1 105.4(6) C9_1 C8_1 C25_1 120.7(7) C9_1 C8_1 C7_1 118.6(7) C25_1 C8_1 C7_1 110.2(7) C8_1 C9_1 C28_1 117.5(6) C8_1 C9_1 C10_1 121.9(8) C28_1 C9_1 C10_1 112.4(7) C11_1 C10_1 C1_1 121.9(8) C11_1 C10_1 C9_1 104.8(9) C1_1 C10_1 C9_1 120.8(9) C10_1 C11_1 C29_1 109.0(8) C10_1 C11_1 C12_1 119.7(6) C29_1 C11_1 C12_1 116.1(7) C13_1 C12_1 C32_1 114.0(5) C13_1 C12_1 C11_1 115.2(6) C32_1 C12_1 C11_1 121.3(4) C12_1 C13_1 C2_1 126.4(8) C12_1 C13_1 C14_1 100.9(7) C2_1 C13_1 C14_1 121.6(8) C15_1 C14_1 C33_1 118.2(7) C15_1 C14_1 C13_1 117.8(8) C33_1 C14_1 C13_1 114.3(7) C14_1 C15_1 C36_1 121.7(8) C14_1 C15_1 C16_1 122.4(8) C36_1 C15_1 C16_1 106.1(7) C3_1 C16_1 C17_1 121.9(8) C3_1 C16_1 C15_1 118.8(8) C17_1 C16_1 C15_1 108.9(6) C18_1 C17_1 C16_1 123.2(9) C18_1 C17_1 C37_1 119.7(8) C16_1 C17_1 C37_1 106.7(7) C17_1 C18_1 C19_1 114.7(10) C17_1 C18_1 C40_1 124.5(10) C19_1 C18_1 C40_1 114.3(8) C4_1 C19_1 C18_1 122.6(12) C4_1 C19_1 C20_1 106.4(8) C18_1 C19_1 C20_1 121.3(9) C42_1 C20_1 C19_1 122.8(7) C42_1 C20_1 C21_1 122.7(6) C19_1 C20_1 C21_1 107.0(8) C5_1 C21_1 C22_1 123.5(8) C5_1 C21_1 C20_1 106.1(7) C22_1 C21_1 C20_1 118.9(7) C23_1 C22_1 C21_1 115.3(8) C23_1 C22_1 C44_1 120.9(9) C21_1 C22_1 C44_1 116.2(8) C22_1 C23_1 C7_1 120.6(8) C22_1 C23_1 C24_1 121.9(8) C7_1 C23_1 C24_1 107.4(6) C46_1 C24_1 C25_1 123.8(6) C46_1 C24_1 C23_1 115.1(6) C25_1 C24_1 C23_1 111.9(7) C24_1 C25_1 C26_1 123.8(8) C24_1 C25_1 C8_1 104.5(7) C26_1 C25_1 C8_1 119.1(8) C25_1 C26_1 C27_1 121.2(7) C25_1 C26_1 C48_1 114.5(7) C27_1 C26_1 C48_1 120.2(7) C28_1 C27_1 C26_1 114.4(7) C28_1 C27_1 C51_1 116.3(6) C26_1 C27_1 C51_1 122.9(7) C27_1 C28_1 C29_1 123.9(5) C27_1 C28_1 C9_1 125.3(5) C29_1 C28_1 C9_1 98.9(4) C30_1 C29_1 C11_1 122.2(5) C30_1 C29_1 C28_1 115.2(4) C11_1 C29_1 C28_1 114.1(5) C52_1 C30_1 C31_1 101.8(7) C52_1 C30_1 C29_1 126.3(5) C31_1 C30_1 C29_1 119.9(5) C54_1 C31_1 C32_1 116.3(10) C54_1 C31_1 C30_1 118.3(10) C32_1 C31_1 C30_1 120.4(8) C31_1 C32_1 C12_1 119.5(6) C31_1 C32_1 C33_1 118.1(7) C12_1 C32_1 C33_1 109.8(4) C34_1 C33_1 C14_1 123.2(6) C34_1 C33_1 C32_1 126.0(7) C14_1 C33_1 C32_1 100.1(4) C33_1 C34_1 C35_1 117.3(8) C33_1 C34_1 C55_1 114.2(9) C35_1 C34_1 C55_1 121.6(10) C34_1 C35_1 C36_1 119.5(8) C34_1 C35_1 C58_1 118.0(9) C36_1 C35_1 C58_1 117.0(8) C37_1 C36_1 C15_1 108.2(7) C37_1 C36_1 C35_1 122.8(7) C15_1 C36_1 C35_1 119.4(8) C38_1 C37_1 C36_1 121.6(6) C38_1 C37_1 C17_1 118.2(7) C36_1 C37_1 C17_1 109.7(7) C37_1 C38_1 C39_1 122.6(8) C37_1 C38_1 C59_1 115.2(7) C39_1 C38_1 C59_1 113.0(7) C61_1 C39_1 C38_1 108.1(8) C61_1 C39_1 C40_1 119.8(8) C38_1 C39_1 C40_1 121.9(9) C41_1 C40_1 C39_1 116.5(8) C41_1 C40_1 C18_1 123.2(9) C39_1 C40_1 C18_1 112.9(8) C40_1 C41_1 C63_1 125.6(9) C40_1 C41_1 C42_1 121.0(8) C63_1 C41_1 C42_1 102.2(6) C20_1 C42_1 C43_1 119.1(6) C20_1 C42_1 C41_1 117.3(6) C43_1 C42_1 C41_1 113.6(8) C44_1 C43_1 C64_1 122.0(6) C44_1 C43_1 C42_1 121.4(6) C64_1 C43_1 C42_1 103.5(5) C43_1 C44_1 C45_1 116.1(8) C43_1 C44_1 C22_1 121.3(8) C45_1 C44_1 C22_1 118.8(8) C66_1 C45_1 C46_1 111.3(4) C66_1 C45_1 C44_1 120.6(6) C46_1 C45_1 C44_1 113.0(5) C24_1 C46_1 C45_1 129.9(5) C24_1 C46_1 C47_1 113.4(5) C45_1 C46_1 C47_1 107.0(5) C48_1 C47_1 C67_1 120.6(8) C48_1 C47_1 C46_1 124.5(7) C67_1 C47_1 C46_1 105.5(7) C47_1 C48_1 C49_1 119.7(8) C47_1 C48_1 C26_1 119.0(7) C49_1 C48_1 C26_1 114.9(7) C48_1 C49_1 C69_1 120.6(9) C48_1 C49_1 C50_1 123.8(8) C69_1 C49_1 C50_1 108.2(7) C51_1 C50_1 C49_1 123.1(8) C51_1 C50_1 C71_1 121.2(8) C49_1 C50_1 C71_1 106.1(7) C50_1 C51_1 C52_1 118.8(7) C50_1 C51_1 C27_1 114.9(7) C52_1 C51_1 C27_1 120.5(6) C30_1 C52_1 C53_1 110.2(7) C30_1 C52_1 C51_1 117.4(6) C53_1 C52_1 C51_1 120.7(8) C52_1 C53_1 C54_1 110.2(10) C52_1 C53_1 C72_1 120.0(8) C54_1 C53_1 C72_1 120.9(9) C31_1 C54_1 C53_1 99.5(10) C31_1 C54_1 C55_1 127.0(15) C53_1 C54_1 C55_1 121.8(11) C56_1 C55_1 C54_1 119.2(10) C56_1 C55_1 C34_1 115.6(10) C54_1 C55_1 C34_1 117.1(12) C55_1 C56_1 C57_1 126.4(10) C55_1 C56_1 C73_1 119.2(9) C57_1 C56_1 C73_1 106.4(8) C58_1 C57_1 C56_1 117.3(9) C58_1 C57_1 C75_1 126.1(10) C56_1 C57_1 C75_1 108.6(8) C59_1 C58_1 C57_1 116.3(10) C59_1 C58_1 C35_1 117.0(10) C57_1 C58_1 C35_1 121.1(9) C58_1 C59_1 C60_1 120.6(9) C58_1 C59_1 C38_1 125.7(10) C60_1 C59_1 C38_1 99.2(7) C76_1 C60_1 C61_1 121.0(5) C76_1 C60_1 C59_1 120.9(6) C61_1 C60_1 C59_1 112.8(6) C39_1 C61_1 C62_1 119.9(7) C39_1 C61_1 C60_1 106.7(7) C62_1 C61_1 C60_1 118.5(7) C63_1 C62_1 C61_1 120.2(5) C63_1 C62_1 C78_1 117.9(4) C61_1 C62_1 C78_1 117.3(5) C62_1 C63_1 C41_1 116.7(6) C62_1 C63_1 C64_1 122.7(4) C41_1 C63_1 C64_1 111.9(5) C65_1 C64_1 C43_1 122.3(5) C65_1 C64_1 C63_1 119.7(6) C43_1 C64_1 C63_1 108.7(4) C64_1 C65_1 C66_1 116.2(6) C64_1 C65_1 C79_1 121.8(10) C66_1 C65_1 C79_1 108.5(9) C45_1 C66_1 C65_1 120.7(5) C45_1 C66_1 C67_1 108.8(5) C65_1 C66_1 C67_1 122.2(7) C68_1 C67_1 C47_1 120.1(9) C68_1 C67_1 C66_1 123.6(7) C47_1 C67_1 C66_1 107.5(6) C67_1 C68_1 C69_1 119.4(8) C67_1 C68_1 C80_1 117.3(8) C69_1 C68_1 C80_1 117.0(8) C68_1 C69_1 C49_1 119.2(9) C68_1 C69_1 C70_1 122.5(9) C49_1 C69_1 C70_1 109.1(7) C82_1 C70_1 C71_1 120.8(9) C82_1 C70_1 C69_1 122.2(9) C71_1 C70_1 C69_1 106.4(7) C72_1 C71_1 C70_1 123.2(8) C72_1 C71_1 C50_1 118.0(8) C70_1 C71_1 C50_1 110.1(7) C71_1 C72_1 C53_1 120.3(7) C71_1 C72_1 C73_1 115.7(8) C53_1 C72_1 C73_1 116.6(7) C74_1 C73_1 C72_1 120.0(8) C74_1 C73_1 C56_1 108.5(8) C72_1 C73_1 C56_1 121.6(8) C82_1 C74_1 C73_1 124.6(7) C82_1 C74_1 C75_1 116.0(7) C73_1 C74_1 C75_1 108.5(7) C76_1 C75_1 C74_1 127.6(5) C76_1 C75_1 C57_1 115.2(7) C74_1 C75_1 C57_1 108.0(6) C60_1 C76_1 C75_1 119.6(4) C60_1 C76_1 C77_1 120.4(4) C75_1 C76_1 C77_1 113.9(5) C78_1 C77_1 C76_1 119.2(5) C78_1 C77_1 C81_1 110.5(6) C76_1 C77_1 C81_1 121.5(6) C77_1 C78_1 C62_1 122.5(4) C77_1 C78_1 C79_1 109.6(5) C62_1 C78_1 C79_1 121.5(5) C80_1 C79_1 C78_1 104.4(8) C80_1 C79_1 C65_1 131.3(10) C78_1 C79_1 C65_1 116.2(8) C79_1 C80_1 C68_1 116.7(9) C79_1 C80_1 C81_1 112.9(8) C68_1 C80_1 C81_1 118.7(9) C77_1 C81_1 C82_1 119.7(7) C77_1 C81_1 C80_1 102.6(10) C82_1 C81_1 C80_1 123.8(8) C70_1 C82_1 C74_1 115.7(8) C70_1 C82_1 C81_1 115.3(8) C74_1 C82_1 C81_1 120.7(7) C10_2 C1_2 C2_2 116.9(8) C10_2 C1_2 C6_2 115.6(10) C2_2 C1_2 C6_2 120.6(10) C13_2 C2_2 C1_2 118.4(8) C13_2 C2_2 C3_2 115.8(9) C1_2 C2_2 C3_2 121.7(9) C16_2 C3_2 C4_2 112.0(9) C16_2 C3_2 C2_2 122.2(9) C4_2 C3_2 C2_2 119.0(8) C19_2 C4_2 C3_2 123.5(9) C19_2 C4_2 C5_2 112.5(9) C3_2 C4_2 C5_2 118.4(8) C21_2 C5_2 C6_2 125.1(14) C21_2 C5_2 C4_2 106.6(10) C6_2 C5_2 C4_2 121.3(11) C7_2 C6_2 C5_2 113.2(14) C7_2 C6_2 C1_2 121.8(13) C5_2 C6_2 C1_2 118.9(11) C6_2 C7_2 C23_2 122.8(16) C6_2 C7_2 C8_2 120.4(15) C23_2 C7_2 C8_2 107.4(8) C9_2 C8_2 C25_2 121.4(11) C9_2 C8_2 C7_2 119.9(14) C25_2 C8_2 C7_2 107.8(10) C8_2 C9_2 C10_2 118.4(12) C1_2 C10_2 C9_2 122.7(11) C12_2 C13_2 C2_2 122.4(10) C12_2 C13_2 C14_2 106.8(10) C2_2 C13_2 C14_2 122.6(11) C15_2 C14_2 C13_2 118.4(9) C14_2 C15_2 C36_2 120.8(8) C14_2 C15_2 C16_2 122.0(9) C36_2 C15_2 C16_2 106.8(8) C3_2 C16_2 C17_2 125.0(11) C3_2 C16_2 C15_2 118.1(11) C17_2 C16_2 C15_2 106.7(7) C18_2 C17_2 C16_2 121.1(9) C18_2 C17_2 C37_2 117.7(9) C16_2 C17_2 C37_2 108.9(7) C17_2 C18_2 C19_2 115.1(10) C17_2 C18_2 C40_2 122.9(12) C19_2 C18_2 C40_2 115.7(10) C4_2 C19_2 C18_2 121.2(10) C4_2 C19_2 C20_2 103.4(9) C18_2 C19_2 C20_2 120.4(9) C42_2 C20_2 C19_2 122.3(7) C42_2 C20_2 C21_2 119.6(7) C19_2 C20_2 C21_2 111.3(10) C5_2 C21_2 C22_2 118.7(13) C5_2 C21_2 C20_2 106.0(10) C22_2 C21_2 C20_2 125.4(11) C23_2 C22_2 C21_2 116.9(13) C23_2 C22_2 C44_2 124.4(13) C21_2 C22_2 C44_2 112.8(12) C22_2 C23_2 C7_2 122.3(16) C22_2 C23_2 C24_2 117.5(13) C7_2 C23_2 C24_2 106.8(9) C46_2 C24_2 C25_2 119.9(10) C46_2 C24_2 C23_2 120.9(12) C25_2 C24_2 C23_2 110.3(11) C24_2 C25_2 C8_2 107.2(11) C24_2 C25_2 C26_2 124.6(10) C8_2 C25_2 C26_2 117.3(10) C35_2 C34_2 C55_2 122.3(8) C34_2 C35_2 C36_2 116.9(10) C34_2 C35_2 C58_2 117.6(8) C36_2 C35_2 C58_2 117.3(8) C37_2 C36_2 C15_2 109.2(8) C37_2 C36_2 C35_2 121.6(8) C15_2 C36_2 C35_2 121.9(10) C36_2 C37_2 C17_2 107.6(7) C20_2 C42_2 C43_2 115.0(7) C44_2 C43_2 C42_2 126.7(11) C43_2 C44_2 C45_2 117.7(12) C43_2 C44_2 C22_2 120.2(12) C45_2 C44_2 C22_2 115.2(12) C66_2 C45_2 C46_2 110.0(13) C66_2 C45_2 C44_2 120.3(14) C46_2 C45_2 C44_2 119.5(12) C24_2 C46_2 C45_2 122.4(12) C24_2 C46_2 C47_2 112.1(13) C45_2 C46_2 C47_2 113.4(12) C67_2 C47_2 C46_2 96.7(13) C30_2 C52_2 C53_2 96.8(11) C54_2 C53_2 C52_2 114.3(12) C54_2 C53_2 C72_2 119.5(10) C52_2 C53_2 C72_2 116.7(11) C53_2 C54_2 C55_2 122.8(11) C56_2 C55_2 C54_2 115.9(10) C56_2 C55_2 C34_2 117.8(10) C54_2 C55_2 C34_2 120.4(9) C55_2 C56_2 C57_2 122.7(12) C55_2 C56_2 C73_2 124.5(12) C57_2 C56_2 C73_2 107.8(9) C58_2 C57_2 C56_2 120.2(11) C58_2 C57_2 C75_2 124.4(12) C56_2 C57_2 C75_2 105.5(9) C59_2 C58_2 C57_2 114.4(10) C59_2 C58_2 C35_2 119.1(9) C57_2 C58_2 C35_2 119.3(9) C58_2 C59_2 C60_2 126.8(11) C76_2 C60_2 C59_2 114.1(10) C66_2 C65_2 C79_2 113.4(16) C45_2 C66_2 C65_2 119.6(17) C45_2 C66_2 C67_2 103.1(15) C65_2 C66_2 C67_2 124.9(17) C68_2 C67_2 C47_2 122.2(19) C68_2 C67_2 C66_2 113.8(16) C47_2 C67_2 C66_2 116.1(16) C67_2 C68_2 C80_2 125.5(16) C82_2 C70_2 C71_2 113.7(10) C72_2 C71_2 C70_2 130.1(11) C73_2 C72_2 C71_2 112.3(12) C73_2 C72_2 C53_2 119.4(10) C71_2 C72_2 C53_2 120.3(11) C72_2 C73_2 C74_2 121.2(13) C72_2 C73_2 C56_2 116.6(12) C74_2 C73_2 C56_2 110.1(11) C82_2 C74_2 C73_2 122.8(15) C82_2 C74_2 C75_2 121.1(14) C73_2 C74_2 C75_2 104.5(11) C76_2 C75_2 C57_2 116.5(13) C76_2 C75_2 C74_2 124.4(14) C57_2 C75_2 C74_2 111.9(10) C60_2 C76_2 C75_2 123.5(11) C60_2 C76_2 C77_2 112.1(11) C75_2 C76_2 C77_2 116.9(12) C78_2 C77_2 C76_2 120.2(16) C78_2 C77_2 C81_2 113.1(14) C76_2 C77_2 C81_2 116.0(14) C77_2 C78_2 C79_2 105.8(15) C77_2 C78_2 C62_2 134.2(19) C79_2 C78_2 C62_2 113.6(16) C80_2 C79_2 C78_2 108.9(17) C80_2 C79_2 C65_2 123(2) C78_2 C79_2 C65_2 120(2) C79_2 C80_2 C68_2 117.9(18) C79_2 C80_2 C81_2 111.0(16) C68_2 C80_2 C81_2 121.9(17) C82_2 C81_2 C77_2 128.3(14) C82_2 C81_2 C80_2 121.1(14) C77_2 C81_2 C80_2 101.1(14) C74_2 C82_2 C70_2 119.8(13) C74_2 C82_2 C81_2 113.0(12) C70_2 C82_2 C81_2 117.0(11) N4 Ni1 N1 178.20(9) N4 Ni1 N2 89.94(9) N1 Ni1 N2 90.00(9) N4 Ni1 N3 90.08(9) N1 Ni1 N3 89.90(9) N2 Ni1 N3 177.64(9) C83 N1 C86 104.2(2) C83 N1 Ni1 127.85(18) C86 N1 Ni1 127.79(18) C88 N2 C91 104.1(2) C88 N2 Ni1 127.90(18) C91 N2 Ni1 127.94(18) C93 N4 C96 104.2(2) C93 N4 Ni1 127.97(18) C96 N4 Ni1 127.76(18) C101 N3 C98 104.0(2) C101 N3 Ni1 128.03(18) C98 N3 Ni1 127.96(18) C102 C83 N1 125.3(2) C102 C83 C84 123.0(2) N1 C83 C84 111.7(2) C85 C84 C83 106.0(2) C85 C84 C103 129.1(2) C83 C84 C103 124.7(2) C84 C85 C86 106.6(2) C84 C85 C105 128.5(2) C86 C85 C105 124.7(2) C87 C86 N1 125.1(2) C87 C86 C85 123.4(2) N1 C86 C85 111.5(2) C86 C87 C88 124.2(2) C86 C87 H87 117.9 C88 C87 H87 117.9 C87 C88 N2 124.9(2) C87 C88 C89 123.5(2) N2 C88 C89 111.6(2) C90 C89 C88 106.3(2) C90 C89 C107 129.2(3) C88 C89 C107 124.5(3) C89 C90 C91 106.5(2) C89 C90 C109 129.1(3) C91 C90 C109 124.3(3) C92 C91 N2 125.0(2) C92 C91 C90 123.6(3) N2 C91 C90 111.4(2) C91 C92 C93 124.0(3) C91 C92 H92 118.0 C93 C92 H92 118.0 C92 C93 N4 125.2(2) C92 C93 C94 123.2(3) N4 C93 C94 111.6(2) C95 C94 C93 106.2(2) C95 C94 C111 129.1(3) C93 C94 C111 124.5(3) C94 C95 C96 106.7(2) C94 C95 C113 129.0(3) C96 C95 C113 124.2(3) C97 C96 N4 125.2(2) C97 C96 C95 123.4(2) N4 C96 C95 111.3(2) C96 C97 C98 124.4(2) C96 C97 H97 117.8 C98 C97 H97 117.8 C97 C98 N3 124.5(2) C97 C98 C99 123.8(2) N3 C98 C99 111.7(2) C100 C99 C98 106.1(2) C100 C99 C115 129.6(3) C98 C99 C115 124.2(3) C99 C100 C101 106.6(2) C99 C100 C117 129.0(3) C101 C100 C117 124.3(3) N3 C101 C102 124.8(2) N3 C101 C100 111.6(2) C102 C101 C100 123.6(3) C83 C102 C101 124.1(2) C83 C102 H102 118.0 C101 C102 H102 118.0 C84 C103 C104 111.9(2) C84 C103 H10A 109.2 C104 C103 H10A 109.2 C84 C103 H10B 109.2 C104 C103 H10B 109.2 H10A C103 H10B 107.9 C85 C105 C106 111.9(2) C85 C105 H10F 109.2 C106 C105 H10F 109.2 C85 C105 H10G 109.2 C106 C105 H10G 109.2 H10F C105 H10G 107.9 C89 C107 C108 112.6(3) C89 C107 H10K 109.1 C108 C107 H10K 109.1 C89 C107 H10L 109.1 C108 C107 H10L 109.1 H10K C107 H10L 107.8 C90 C109 C110 112.8(3) C90 C109 H10P 109.0 C110 C109 H10P 109.0 C90 C109 H10Q 109.0 C110 C109 H10Q 109.0 H10P C109 H10Q 107.8 C94 C111 C112 112.7(3) C94 C111 H11D 109.1 C112 C111 H11D 109.1 C94 C111 H11E 109.1 C112 C111 H11E 109.1 H11D C111 H11E 107.8 C95 C113 C114 113.0(3) C95 C113 H11I 109.0 C114 C113 H11I 109.0 C95 C113 H11J 109.0 C114 C113 H11J 109.0 H11I C113 H11J 107.8 C99 C115 C116 112.7(3) C99 C115 H11N 109.0 C116 C115 H11N 109.0 C99 C115 H11O 109.0 C116 C115 H11O 109.0 H11N C115 H11O 107.8 C100 C117 C118 113.1(3) C100 C117 H11S 109.0 C118 C117 H11S 109.0 C100 C117 H11T 109.0 C118 C117 H11T 109.0 H11S C117 H11T 107.8 C120 C119 C124 120.0 C120 C119 H119 120.0 C124 C119 H119 120.0 C119 C120 C121 120.0 C119 C120 H120 120.0 C121 C120 H120 120.0 C122 C121 C120 120.0 C122 C121 H121 120.0 C120 C121 H121 120.0 C121 C122 C123 120.0 C121 C122 H122 120.0 C123 C122 H122 120.0 C124 C123 C122 120.0 C124 C123 H123 120.0 C122 C123 H123 120.0 C123 C124 C119 120.0 C123 C124 H124 120.0 C119 C124 H124 120.0 C126 C125 C130 120.0 C126 C125 H125 120.0 C130 C125 H125 120.0 C125 C126 C127 120.0 C125 C126 H126 120.0 C127 C126 H126 120.0 C126 C127 C128 120.0 C126 C127 H127 120.0 C128 C127 H127 120.0 C129 C128 C127 120.0 C129 C128 H128 120.0 C127 C128 H128 120.0 C128 C129 C130 120.0 C128 C129 H129 120.0 C130 C129 H129 120.0 C129 C130 C125 120.0 C129 C130 H130 120.0 C125 C130 H130 120.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Yb1 Yb2 3.044(2) Yb5 Yb6 0.986(15) Yb7 Yb8 2.840(11) Yb9 Yb10 3.167(15) C1_1 C10_1 1.403(9) C1_1 C2_1 1.407(8) C1_1 C6_1 1.467(8) C2_1 C13_1 1.384(9) C2_1 C3_1 1.469(8) C3_1 C16_1 1.387(9) C3_1 C4_1 1.456(8) C4_1 C19_1 1.392(10) C4_1 C5_1 1.398(15) C5_1 C21_1 1.379(9) C5_1 C6_1 1.458(7) C6_1 C7_1 1.401(9) C7_1 C23_1 1.423(11) C7_1 C8_1 1.486(10) C8_1 C9_1 1.334(9) C8_1 C25_1 1.441(9) C9_1 C28_1 1.478(8) C9_1 C10_1 1.480(11) C10_1 C11_1 1.376(10) C11_1 C29_1 1.418(7) C11_1 C12_1 1.450(11) C12_1 C13_1 1.369(10) C12_1 C32_1 1.420(5) C13_1 C14_1 1.488(10) C14_1 C15_1 1.340(9) C14_1 C33_1 1.459(9) C15_1 C36_1 1.431(9) C15_1 C16_1 1.479(10) C16_1 C17_1 1.410(10) C17_1 C18_1 1.400(10) C17_1 C37_1 1.443(8) C18_1 C19_1 1.424(11) C18_1 C40_1 1.470(10) C19_1 C20_1 1.463(9) C20_1 C42_1 1.347(7) C20_1 C21_1 1.469(9) C21_1 C22_1 1.448(10) C22_1 C23_1 1.381(10) C22_1 C44_1 1.490(11) C23_1 C24_1 1.447(8) C24_1 C46_1 1.370(7) C24_1 C25_1 1.406(10) C25_1 C26_1 1.437(9) C26_1 C27_1 1.443(10) C26_1 C48_1 1.497(9) C27_1 C28_1 1.368(7) C27_1 C51_1 1.492(8) C28_1 C29_1 1.449(5) C29_1 C30_1 1.405(5) C30_1 C52_1 1.347(9) C30_1 C31_1 1.402(9) C31_1 C54_1 1.360(10) C31_1 C32_1 1.395(9) C32_1 C33_1 1.465(6) C33_1 C34_1 1.384(7) C34_1 C35_1 1.437(10) C34_1 C55_1 1.470(9) C35_1 C36_1 1.441(9) C35_1 C58_1 1.487(9) C36_1 C37_1 1.414(9) C37_1 C38_1 1.379(7) C38_1 C39_1 1.434(8) C38_1 C59_1 1.496(10) C39_1 C61_1 1.391(8) C39_1 C40_1 1.456(10) C40_1 C41_1 1.374(10) C41_1 C63_1 1.408(8) C41_1 C42_1 1.467(9) C42_1 C43_1 1.447(8) C43_1 C44_1 1.365(11) C43_1 C64_1 1.432(5) C44_1 C45_1 1.478(10) C45_1 C66_1 1.389(5) C45_1 C46_1 1.438(5) C46_1 C47_1 1.527(9) C47_1 C48_1 1.383(10) C47_1 C67_1 1.479(11) C48_1 C49_1 1.411(8) C49_1 C69_1 1.469(8) C49_1 C50_1 1.469(8) C50_1 C51_1 1.385(8) C50_1 C71_1 1.489(9) C51_1 C52_1 1.441(9) C52_1 C53_1 1.415(10) C53_1 C54_1 1.420(10) C53_1 C72_1 1.432(12) C54_1 C55_1 1.438(11) C55_1 C56_1 1.379(8) C56_1 C57_1 1.450(8) C56_1 C73_1 1.488(10) C57_1 C58_1 1.387(9) C57_1 C75_1 1.453(8) C58_1 C59_1 1.362(11) C59_1 C60_1 1.474(10) C60_1 C76_1 1.392(6) C60_1 C61_1 1.471(10) C61_1 C62_1 1.454(9) C62_1 C63_1 1.397(5) C62_1 C78_1 1.468(6) C63_1 C64_1 1.454(5) C64_1 C65_1 1.390(8) C65_1 C66_1 1.470(9) C65_1 C79_1 1.485(9) C66_1 C67_1 1.490(9) C67_1 C68_1 1.401(9) C68_1 C69_1 1.431(8) C68_1 C80_1 1.461(9) C69_1 C70_1 1.474(9) C70_1 C82_1 1.403(8) C70_1 C71_1 1.450(10) C71_1 C72_1 1.418(9) C72_1 C73_1 1.433(9) C73_1 C74_1 1.423(10) C74_1 C82_1 1.415(8) C74_1 C75_1 1.450(9) C75_1 C76_1 1.435(5) C76_1 C77_1 1.456(6) C77_1 C78_1 1.391(6) C77_1 C81_1 1.461(12) C78_1 C79_1 1.477(13) C79_1 C80_1 1.402(9) C80_1 C81_1 1.475(12) C81_1 C82_1 1.466(15) C1_2 C10_2 1.395(10) C1_2 C2_2 1.414(9) C1_2 C6_2 1.461(10) C2_2 C13_2 1.405(10) C2_2 C3_2 1.473(9) C3_2 C16_2 1.395(10) C3_2 C4_2 1.464(9) C4_2 C19_2 1.380(10) C4_2 C5_2 1.48(2) C5_2 C21_2 1.392(10) C5_2 C6_2 1.449(10) C6_2 C7_2 1.382(10) C7_2 C23_2 1.423(12) C7_2 C8_2 1.476(11) C8_2 C9_2 1.344(11) C8_2 C25_2 1.428(10) C9_2 C10_2 1.498(11) C12_2 C13_2 1.385(11) C13_2 C14_2 1.480(11) C14_2 C15_2 1.342(9) C15_2 C36_2 1.434(9) C15_2 C16_2 1.481(11) C16_2 C17_2 1.425(12) C17_2 C18_2 1.390(11) C17_2 C37_2 1.450(9) C18_2 C19_2 1.444(11) C18_2 C40_2 1.487(12) C19_2 C20_2 1.450(9) C20_2 C42_2 1.369(8) C20_2 C21_2 1.472(10) C21_2 C22_2 1.427(11) C22_2 C23_2 1.382(12) C22_2 C44_2 1.478(12) C23_2 C24_2 1.447(10) C24_2 C46_2 1.373(9) C24_2 C25_2 1.410(11) C25_2 C26_2 1.444(11) C30_2 C52_2 1.351(11) C34_2 C35_2 1.426(10) C34_2 C55_2 1.464(9) C35_2 C36_2 1.438(10) C35_2 C58_2 1.500(10) C36_2 C37_2 1.416(11) C42_2 C43_2 1.463(9) C43_2 C44_2 1.356(12) C44_2 C45_2 1.457(11) C45_2 C66_2 1.400(9) C45_2 C46_2 1.435(9) C46_2 C47_2 1.506(10) C47_2 C67_2 1.477(13) C52_2 C53_2 1.422(11) C53_2 C54_2 1.406(11) C53_2 C72_2 1.465(16) C54_2 C55_2 1.437(11) C55_2 C56_2 1.374(9) C56_2 C57_2 1.457(9) C56_2 C73_2 1.496(11) C57_2 C58_2 1.397(9) C57_2 C75_2 1.465(9) C58_2 C59_2 1.384(11) C59_2 C60_2 1.488(12) C60_2 C76_2 1.402(10) C62_2 C78_2 1.494(10) C65_2 C66_2 1.462(11) C65_2 C79_2 1.486(10) C66_2 C67_2 1.490(11) C67_2 C68_2 1.391(10) C68_2 C80_2 1.452(10) C70_2 C82_2 1.420(9) C70_2 C71_2 1.436(11) C71_2 C72_2 1.425(10) C72_2 C73_2 1.412(10) C73_2 C74_2 1.440(12) C74_2 C82_2 1.408(9) C74_2 C75_2 1.479(10) C75_2 C76_2 1.428(9) C76_2 C77_2 1.458(10) C77_2 C78_2 1.404(10) C77_2 C81_2 1.465(13) C78_2 C79_2 1.43(3) C79_2 C80_2 1.403(10) C80_2 C81_2 1.471(13) C81_2 C82_2 1.46(2) Ni1 N4 1.957(2) Ni1 N1 1.961(2) Ni1 N2 1.964(2) Ni1 N3 1.968(2) N1 C83 1.376(3) N1 C86 1.382(3) N2 C88 1.381(3) N2 C91 1.382(3) N4 C93 1.380(4) N4 C96 1.381(3) N3 C101 1.375(3) N3 C98 1.383(3) C83 C102 1.375(4) C83 C84 1.449(4) C84 C85 1.365(4) C84 C103 1.496(4) C85 C86 1.443(4) C85 C105 1.503(4) C86 C87 1.375(4) C87 C88 1.376(4) C87 H87 0.9500 C88 C89 1.447(4) C89 C90 1.362(4) C89 C107 1.504(4) C90 C91 1.446(4) C90 C109 1.508(4) C91 C92 1.376(4) C92 C93 1.377(4) C92 H92 0.9500 C93 C94 1.450(4) C94 C95 1.358(4) C94 C111 1.500(4) C95 C96 1.449(4) C95 C113 1.504(4) C96 C97 1.375(4) C97 C98 1.378(4) C97 H97 0.9500 C98 C99 1.445(4) C99 C100 1.358(4) C99 C115 1.504(4) C100 C101 1.445(4) C100 C117 1.509(4) C101 C102 1.381(4) C102 H102 0.9500 C103 C104 1.534(4) C103 H10A 0.9900 C103 H10B 0.9900 C104 H10C 0.9800 C104 H10D 0.9800 C104 H10E 0.9800 C105 C106 1.530(4) C105 H10F 0.9900 C105 H10G 0.9900 C106 H10H 0.9800 C106 H10I 0.9800 C106 H10J 0.9800 C107 C108 1.538(5) C107 H10K 0.9900 C107 H10L 0.9900 C108 H10M 0.9800 C108 H10N 0.9800 C108 H10O 0.9800 C109 C110 1.533(5) C109 H10P 0.9900 C109 H10Q 0.9900 C110 H11A 0.9800 C110 H11B 0.9800 C110 H11C 0.9800 C111 C112 1.525(5) C111 H11D 0.9900 C111 H11E 0.9900 C112 H11F 0.9800 C112 H11G 0.9800 C112 H11H 0.9800 C113 C114 1.527(5) C113 H11I 0.9900 C113 H11J 0.9900 C114 H11K 0.9800 C114 H11L 0.9800 C114 H11M 0.9800 C115 C116 1.534(5) C115 H11N 0.9900 C115 H11O 0.9900 C116 H11P 0.9800 C116 H11Q 0.9800 C116 H11R 0.9800 C117 C118 1.525(5) C117 H11S 0.9900 C117 H11T 0.9900 C118 H11U 0.9800 C118 H11V 0.9800 C118 H11W 0.9800 C119 C120 1.3900 C119 C124 1.3900 C119 H119 0.9500 C120 C121 1.3900 C120 H120 0.9500 C121 C122 1.3900 C121 H121 0.9500 C122 C123 1.3900 C122 H122 0.9500 C123 C124 1.3900 C123 H123 0.9500 C124 H124 0.9500 C125 C126 1.3900 C125 C130 1.3900 C125 H125 0.9500 C126 C127 1.3900 C126 H126 0.9500 C127 C128 1.3900 C127 H127 0.9500 C128 C129 1.3900 C128 H128 0.9500 C129 C130 1.3900 C129 H129 0.9500 C130 H130 0.9500 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C10_1 C1_1 C2_1 C13_1 -1.6(13) C6_1 C1_1 C2_1 C13_1 154.2(8) C10_1 C1_1 C2_1 C3_1 -154.9(9) C6_1 C1_1 C2_1 C3_1 0.8(11) C13_1 C2_1 C3_1 C16_1 -2.5(13) C1_1 C2_1 C3_1 C16_1 150.4(9) C13_1 C2_1 C3_1 C4_1 -157.1(10) C1_1 C2_1 C3_1 C4_1 -4.2(13) C16_1 C3_1 C4_1 C19_1 -7.9(17) C2_1 C3_1 C4_1 C19_1 147.8(12) C16_1 C3_1 C4_1 C5_1 -150.8(9) C2_1 C3_1 C4_1 C5_1 5.0(15) C19_1 C4_1 C5_1 C21_1 2.9(13) C3_1 C4_1 C5_1 C21_1 149.5(9) C19_1 C4_1 C5_1 C6_1 -149.1(10) C3_1 C4_1 C5_1 C6_1 -2.5(14) C21_1 C5_1 C6_1 C7_1 3.8(10) C4_1 C5_1 C6_1 C7_1 153.1(9) C21_1 C5_1 C6_1 C1_1 -150.1(7) C4_1 C5_1 C6_1 C1_1 -0.9(10) C10_1 C1_1 C6_1 C7_1 7.1(13) C2_1 C1_1 C6_1 C7_1 -149.6(9) C10_1 C1_1 C6_1 C5_1 158.4(8) C2_1 C1_1 C6_1 C5_1 1.7(10) C5_1 C6_1 C7_1 C23_1 -10.0(14) C1_1 C6_1 C7_1 C23_1 142.4(9) C5_1 C6_1 C7_1 C8_1 -148.9(8) C1_1 C6_1 C7_1 C8_1 3.5(15) C6_1 C7_1 C8_1 C9_1 -5.8(14) C23_1 C7_1 C8_1 C9_1 -151.8(8) C6_1 C7_1 C8_1 C25_1 139.4(10) C23_1 C7_1 C8_1 C25_1 -6.6(12) C25_1 C8_1 C9_1 C28_1 2.2(10) C7_1 C8_1 C9_1 C28_1 143.5(8) C25_1 C8_1 C9_1 C10_1 -144.0(10) C7_1 C8_1 C9_1 C10_1 -2.6(12) C2_1 C1_1 C10_1 C11_1 5.6(16) C6_1 C1_1 C10_1 C11_1 -151.7(10) C2_1 C1_1 C10_1 C9_1 141.7(9) C6_1 C1_1 C10_1 C9_1 -15.5(14) C8_1 C9_1 C10_1 C11_1 156.6(8) C28_1 C9_1 C10_1 C11_1 8.9(10) C8_1 C9_1 C10_1 C1_1 14.1(15) C28_1 C9_1 C10_1 C1_1 -133.6(9) C1_1 C10_1 C11_1 C29_1 135.3(11) C9_1 C10_1 C11_1 C29_1 -6.7(10) C1_1 C10_1 C11_1 C12_1 -1.8(16) C9_1 C10_1 C11_1 C12_1 -143.8(8) C10_1 C11_1 C12_1 C13_1 -5.7(12) C29_1 C11_1 C12_1 C13_1 -139.9(8) C10_1 C11_1 C12_1 C32_1 138.5(8) C29_1 C11_1 C12_1 C32_1 4.3(10) C32_1 C12_1 C13_1 C2_1 -136.4(9) C11_1 C12_1 C13_1 C2_1 10.4(14) C32_1 C12_1 C13_1 C14_1 7.2(9) C11_1 C12_1 C13_1 C14_1 154.0(7) C1_1 C2_1 C13_1 C12_1 -6.9(14) C3_1 C2_1 C13_1 C12_1 146.8(10) C1_1 C2_1 C13_1 C14_1 -143.7(10) C3_1 C2_1 C13_1 C14_1 10.0(14) C12_1 C13_1 C14_1 C15_1 -155.6(9) C2_1 C13_1 C14_1 C15_1 -9.7(15) C12_1 C13_1 C14_1 C33_1 -10.1(11) C2_1 C13_1 C14_1 C33_1 135.8(9) C33_1 C14_1 C15_1 C36_1 -1.4(14) C13_1 C14_1 C15_1 C36_1 142.7(9) C33_1 C14_1 C15_1 C16_1 -142.3(8) C13_1 C14_1 C15_1 C16_1 1.8(14) C4_1 C3_1 C16_1 C17_1 9.5(14) C2_1 C3_1 C16_1 C17_1 -146.1(9) C4_1 C3_1 C16_1 C15_1 150.6(9) C2_1 C3_1 C16_1 C15_1 -5.0(13) C14_1 C15_1 C16_1 C3_1 5.4(13) C36_1 C15_1 C16_1 C3_1 -140.7(9) C14_1 C15_1 C16_1 C17_1 151.1(10) C36_1 C15_1 C16_1 C17_1 5.0(10) C3_1 C16_1 C17_1 C18_1 -1.8(15) C15_1 C16_1 C17_1 C18_1 -146.2(11) C3_1 C16_1 C17_1 C37_1 142.8(9) C15_1 C16_1 C17_1 C37_1 -1.6(10) C16_1 C17_1 C18_1 C19_1 -7.6(18) C37_1 C17_1 C18_1 C19_1 -147.8(11) C16_1 C17_1 C18_1 C40_1 142.6(11) C37_1 C17_1 C18_1 C40_1 2.3(19) C5_1 C4_1 C19_1 C18_1 144.8(12) C3_1 C4_1 C19_1 C18_1 -1(2) C5_1 C4_1 C19_1 C20_1 -1.4(15) C3_1 C4_1 C19_1 C20_1 -147.7(12) C17_1 C18_1 C19_1 C4_1 9(2) C40_1 C18_1 C19_1 C4_1 -144.3(13) C17_1 C18_1 C19_1 C20_1 150.4(12) C40_1 C18_1 C19_1 C20_1 -2.9(19) C4_1 C19_1 C20_1 C42_1 149.8(13) C18_1 C19_1 C20_1 C42_1 3.1(19) C4_1 C19_1 C20_1 C21_1 -0.4(14) C18_1 C19_1 C20_1 C21_1 -147.2(13) C4_1 C5_1 C21_1 C22_1 -145.6(10) C6_1 C5_1 C21_1 C22_1 6.7(12) C4_1 C5_1 C21_1 C20_1 -3.1(10) C6_1 C5_1 C21_1 C20_1 149.3(7) C42_1 C20_1 C21_1 C5_1 -148.2(10) C19_1 C20_1 C21_1 C5_1 2.1(11) C42_1 C20_1 C21_1 C22_1 -3.6(15) C19_1 C20_1 C21_1 C22_1 146.7(11) C5_1 C21_1 C22_1 C23_1 -11.2(15) C20_1 C21_1 C22_1 C23_1 -149.4(10) C5_1 C21_1 C22_1 C44_1 138.7(10) C20_1 C21_1 C22_1 C44_1 0.6(15) C21_1 C22_1 C23_1 C7_1 5.1(15) C44_1 C22_1 C23_1 C7_1 -143.3(11) C21_1 C22_1 C23_1 C24_1 146.3(8) C44_1 C22_1 C23_1 C24_1 -2.1(15) C6_1 C7_1 C23_1 C22_1 5.6(16) C8_1 C7_1 C23_1 C22_1 148.9(9) C6_1 C7_1 C23_1 C24_1 -140.5(10) C8_1 C7_1 C23_1 C24_1 2.8(11) C22_1 C23_1 C24_1 C46_1 4.7(11) C7_1 C23_1 C24_1 C46_1 150.2(8) C22_1 C23_1 C24_1 C25_1 -143.6(9) C7_1 C23_1 C24_1 C25_1 2.0(10) C46_1 C24_1 C25_1 C26_1 -9.8(14) C23_1 C24_1 C25_1 C26_1 135.2(9) C46_1 C24_1 C25_1 C8_1 -151.0(7) C23_1 C24_1 C25_1 C8_1 -6.0(9) C9_1 C8_1 C25_1 C24_1 152.0(7) C7_1 C8_1 C25_1 C24_1 7.7(11) C9_1 C8_1 C25_1 C26_1 8.6(13) C7_1 C8_1 C25_1 C26_1 -135.7(10) C24_1 C25_1 C26_1 C27_1 -146.5(9) C8_1 C25_1 C26_1 C27_1 -10.4(15) C24_1 C25_1 C26_1 C48_1 11.1(13) C8_1 C25_1 C26_1 C48_1 147.1(8) C25_1 C26_1 C27_1 C28_1 1.0(14) C48_1 C26_1 C27_1 C28_1 -155.3(7) C25_1 C26_1 C27_1 C51_1 151.7(9) C48_1 C26_1 C27_1 C51_1 -4.6(14) C26_1 C27_1 C28_1 C29_1 145.5(6) C51_1 C27_1 C28_1 C29_1 -7.2(11) C26_1 C27_1 C28_1 C9_1 10.7(12) C51_1 C27_1 C28_1 C9_1 -142.0(7) C8_1 C9_1 C28_1 C27_1 -12.7(10) C10_1 C9_1 C28_1 C27_1 136.5(8) C8_1 C9_1 C28_1 C29_1 -156.1(6) C10_1 C9_1 C28_1 C29_1 -6.9(7) C10_1 C11_1 C29_1 C30_1 -143.7(7) C12_1 C11_1 C29_1 C30_1 -5.0(10) C10_1 C11_1 C29_1 C28_1 2.6(9) C12_1 C11_1 C29_1 C28_1 141.4(6) C27_1 C28_1 C29_1 C30_1 7.4(8) C9_1 C28_1 C29_1 C30_1 151.5(4) C27_1 C28_1 C29_1 C11_1 -141.4(8) C9_1 C28_1 C29_1 C11_1 2.7(6) C11_1 C29_1 C30_1 C52_1 142.7(7) C28_1 C29_1 C30_1 C52_1 -3.4(7) C11_1 C29_1 C30_1 C31_1 7.0(13) C28_1 C29_1 C30_1 C31_1 -139.1(11) C52_1 C30_1 C31_1 C54_1 1(2) C29_1 C30_1 C31_1 C54_1 145.7(15) C52_1 C30_1 C31_1 C32_1 -153.0(15) C29_1 C30_1 C31_1 C32_1 -8(2) C54_1 C31_1 C32_1 C12_1 -146.8(14) C30_1 C31_1 C32_1 C12_1 7(2) C54_1 C31_1 C32_1 C33_1 -9(2) C30_1 C31_1 C32_1 C33_1 145.5(13) C13_1 C12_1 C32_1 C31_1 138.9(12) C11_1 C12_1 C32_1 C31_1 -5.6(13) C13_1 C12_1 C32_1 C33_1 -2.3(7) C11_1 C12_1 C32_1 C33_1 -146.9(6) C15_1 C14_1 C33_1 C34_1 8.0(16) C13_1 C14_1 C33_1 C34_1 -137.3(12) C15_1 C14_1 C33_1 C32_1 154.1(8) C13_1 C14_1 C33_1 C32_1 8.8(9) C31_1 C32_1 C33_1 C34_1 -1.0(15) C12_1 C32_1 C33_1 C34_1 140.8(10) C31_1 C32_1 C33_1 C14_1 -145.7(11) C12_1 C32_1 C33_1 C14_1 -3.9(6) C14_1 C33_1 C34_1 C35_1 -7(2) C32_1 C33_1 C34_1 C35_1 -143.9(10) C14_1 C33_1 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C72_1 C53_1 C54_1 C55_1 -4(2) C31_1 C54_1 C55_1 C56_1 141.5(19) C53_1 C54_1 C55_1 C56_1 6(3) C31_1 C54_1 C55_1 C34_1 -6(3) C53_1 C54_1 C55_1 C34_1 -141.2(17) C33_1 C34_1 C55_1 C56_1 -152.9(14) C35_1 C34_1 C55_1 C56_1 -3(2) C33_1 C34_1 C55_1 C54_1 -4(2) C35_1 C34_1 C55_1 C54_1 145.8(15) C54_1 C55_1 C56_1 C57_1 -145.4(16) C34_1 C55_1 C56_1 C57_1 2(2) C54_1 C55_1 C56_1 C73_1 -1(2) C34_1 C55_1 C56_1 C73_1 146.7(14) C55_1 C56_1 C57_1 C58_1 -2(2) C73_1 C56_1 C57_1 C58_1 -150.4(14) C55_1 C56_1 C57_1 C75_1 148.3(14) C73_1 C56_1 C57_1 C75_1 0.4(15) C56_1 C57_1 C58_1 C59_1 155.5(14) C75_1 C57_1 C58_1 C59_1 10(2) C56_1 C57_1 C58_1 C35_1 3(2) C75_1 C57_1 C58_1 C35_1 -142.4(13) C34_1 C35_1 C58_1 C59_1 -155.7(14) C36_1 C35_1 C58_1 C59_1 -2.0(18) C34_1 C35_1 C58_1 C57_1 -3(2) C36_1 C35_1 C58_1 C57_1 150.7(13) C57_1 C58_1 C59_1 C60_1 -14(2) C35_1 C58_1 C59_1 C60_1 139.7(11) C57_1 C58_1 C59_1 C38_1 -144.9(13) C35_1 C58_1 C59_1 C38_1 9(2) C37_1 C38_1 C59_1 C58_1 -9.4(17) C39_1 C38_1 C59_1 C58_1 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C73_1 C74_1 -152.1(13) C57_1 C56_1 C73_1 C74_1 -1.4(13) C55_1 C56_1 C73_1 C72_1 -6.6(17) C57_1 C56_1 C73_1 C72_1 144.1(11) C72_1 C73_1 C74_1 C82_1 -1.8(13) C56_1 C73_1 C74_1 C82_1 144.4(9) C72_1 C73_1 C74_1 C75_1 -144.3(7) C56_1 C73_1 C74_1 C75_1 1.9(10) C82_1 C74_1 C75_1 C76_1 -3.0(9) C73_1 C74_1 C75_1 C76_1 143.1(6) C82_1 C74_1 C75_1 C57_1 -147.7(10) C73_1 C74_1 C75_1 C57_1 -1.6(11) C58_1 C57_1 C75_1 C76_1 -1.3(19) C56_1 C57_1 C75_1 C76_1 -148.9(10) C58_1 C57_1 C75_1 C74_1 148.3(15) C56_1 C57_1 C75_1 C74_1 0.8(14) C61_1 C60_1 C76_1 C75_1 152.0(6) C59_1 C60_1 C76_1 C75_1 -0.4(9) C61_1 C60_1 C76_1 C77_1 1.4(8) C59_1 C60_1 C76_1 C77_1 -151.0(8) C74_1 C75_1 C76_1 C60_1 -146.2(6) C57_1 C75_1 C76_1 C60_1 -3.6(9) C74_1 C75_1 C76_1 C77_1 6.2(7) C57_1 C75_1 C76_1 C77_1 148.8(8) C60_1 C76_1 C77_1 C78_1 5.6(7) C75_1 C76_1 C77_1 C78_1 -146.5(4) C60_1 C76_1 C77_1 C81_1 150.1(7) C75_1 C76_1 C77_1 C81_1 -2.1(8) C76_1 C77_1 C78_1 C62_1 -3.6(7) C81_1 C77_1 C78_1 C62_1 -151.6(6) C76_1 C77_1 C78_1 C79_1 148.5(8) C81_1 C77_1 C78_1 C79_1 0.5(10) C63_1 C62_1 C78_1 C77_1 150.8(5) C61_1 C62_1 C78_1 C77_1 -5.3(8) C63_1 C62_1 C78_1 C79_1 1.9(10) C61_1 C62_1 C78_1 C79_1 -154.2(9) C77_1 C78_1 C79_1 C80_1 -1.8(11) C62_1 C78_1 C79_1 C80_1 150.6(6) C77_1 C78_1 C79_1 C65_1 -154.1(11) C62_1 C78_1 C79_1 C65_1 -1.7(17) C64_1 C65_1 C79_1 C80_1 -140.3(13) C66_1 C65_1 C79_1 C80_1 -1(2) C64_1 C65_1 C79_1 C78_1 3(2) C66_1 C65_1 C79_1 C78_1 141.9(10) C78_1 C79_1 C80_1 C68_1 -140.2(8) C65_1 C79_1 C80_1 C68_1 6(2) C78_1 C79_1 C80_1 C81_1 2.6(13) C65_1 C79_1 C80_1 C81_1 148.8(15) C67_1 C68_1 C80_1 C79_1 -7.3(12) C69_1 C68_1 C80_1 C79_1 144.8(9) C67_1 C68_1 C80_1 C81_1 -147.8(9) C69_1 C68_1 C80_1 C81_1 4.3(11) C78_1 C77_1 C81_1 C82_1 142.6(9) C76_1 C77_1 C81_1 C82_1 -4.6(13) C78_1 C77_1 C81_1 C80_1 1.0(9) C76_1 C77_1 C81_1 C80_1 -146.2(6) C79_1 C80_1 C81_1 C77_1 -2.3(12) C68_1 C80_1 C81_1 C77_1 139.7(7) C79_1 C80_1 C81_1 C82_1 -141.8(11) C68_1 C80_1 C81_1 C82_1 0.2(14) C71_1 C70_1 C82_1 C74_1 -2.0(12) C69_1 C70_1 C82_1 C74_1 -141.8(9) C71_1 C70_1 C82_1 C81_1 146.8(9) C69_1 C70_1 C82_1 C81_1 6.9(13) C73_1 C74_1 C82_1 C70_1 2.4(12) C75_1 C74_1 C82_1 C70_1 142.5(7) C73_1 C74_1 C82_1 C81_1 -144.4(10) C75_1 C74_1 C82_1 C81_1 -4.4(10) C77_1 C81_1 C82_1 C70_1 -138.9(9) C80_1 C81_1 C82_1 C70_1 -5.8(14) C77_1 C81_1 C82_1 C74_1 8.1(14) C80_1 C81_1 C82_1 C74_1 141.2(9) C10_2 C1_2 C2_2 C13_2 2.9(19) C6_2 C1_2 C2_2 C13_2 152.5(15) C10_2 C1_2 C2_2 C3_2 -153.3(11) C6_2 C1_2 C2_2 C3_2 -3.6(18) C13_2 C2_2 C3_2 C16_2 -5.6(19) C1_2 C2_2 C3_2 C16_2 151.1(14) C13_2 C2_2 C3_2 C4_2 -154.3(12) C1_2 C2_2 C3_2 C4_2 2.4(15) C16_2 C3_2 C4_2 C19_2 -1.1(15) C2_2 C3_2 C4_2 C19_2 150.6(9) C16_2 C3_2 C4_2 C5_2 -152.7(13) C2_2 C3_2 C4_2 C5_2 -1.0(13) C19_2 C4_2 C5_2 C21_2 -1.6(15) C3_2 C4_2 C5_2 C21_2 153.0(11) C19_2 C4_2 C5_2 C6_2 -153.7(14) C3_2 C4_2 C5_2 C6_2 1(2) C21_2 C5_2 C6_2 C7_2 4(3) C4_2 C5_2 C6_2 C7_2 151.1(14) C21_2 C5_2 C6_2 C1_2 -148.8(17) C4_2 C5_2 C6_2 C1_2 -2(2) C10_2 C1_2 C6_2 C7_2 3(2) C2_2 C1_2 C6_2 C7_2 -147.3(17) C10_2 C1_2 C6_2 C5_2 153.4(16) C2_2 C1_2 C6_2 C5_2 3(2) C5_2 C6_2 C7_2 C23_2 -5(3) C1_2 C6_2 C7_2 C23_2 147.5(18) C5_2 C6_2 C7_2 C8_2 -147.0(17) C1_2 C6_2 C7_2 C8_2 5(3) C6_2 C7_2 C8_2 C9_2 -5(3) C23_2 C7_2 C8_2 C9_2 -152(2) C6_2 C7_2 C8_2 C25_2 140.0(19) C23_2 C7_2 C8_2 C25_2 -7(2) C25_2 C8_2 C9_2 C10_2 -143.4(18) C7_2 C8_2 C9_2 C10_2 -3(3) C2_2 C1_2 C10_2 C9_2 140.0(14) C6_2 C1_2 C10_2 C9_2 -11(2) C8_2 C9_2 C10_2 C1_2 12(2) C1_2 C2_2 C13_2 C12_2 -3(2) C3_2 C2_2 C13_2 C12_2 154.9(14) C1_2 C2_2 C13_2 C14_2 -146.9(14) C3_2 C2_2 C13_2 C14_2 11(2) C12_2 C13_2 C14_2 C15_2 -156.3(11) C2_2 C13_2 C14_2 C15_2 -7(2) C13_2 C14_2 C15_2 C36_2 138.8(13) C13_2 C14_2 C15_2 C16_2 -1.5(17) C4_2 C3_2 C16_2 C17_2 8(2) C2_2 C3_2 C16_2 C17_2 -142.9(13) C4_2 C3_2 C16_2 C15_2 148.3(12) C2_2 C3_2 C16_2 C15_2 -2(2) C14_2 C15_2 C16_2 C3_2 6(2) C36_2 C15_2 C16_2 C3_2 -138.9(14) C14_2 C15_2 C16_2 C17_2 153.2(10) C36_2 C15_2 C16_2 C17_2 8.1(16) C3_2 C16_2 C17_2 C18_2 -2(2) C15_2 C16_2 C17_2 C18_2 -146.1(13) C3_2 C16_2 C17_2 C37_2 139.4(14) C15_2 C16_2 C17_2 C37_2 -4.7(15) C16_2 C17_2 C18_2 C19_2 -10(2) C37_2 C17_2 C18_2 C19_2 -148.5(11) C16_2 C17_2 C18_2 C40_2 140.5(15) C37_2 C17_2 C18_2 C40_2 2(2) C3_2 C4_2 C19_2 C18_2 -11.4(16) C5_2 C4_2 C19_2 C18_2 141.7(13) C3_2 C4_2 C19_2 C20_2 -150.3(9) C5_2 C4_2 C19_2 C20_2 2.8(12) C17_2 C18_2 C19_2 C4_2 17(2) C40_2 C18_2 C19_2 C4_2 -136.2(13) C17_2 C18_2 C19_2 C20_2 148.9(13) C40_2 C18_2 C19_2 C20_2 -4(2) C4_2 C19_2 C20_2 C42_2 148.0(13) C18_2 C19_2 C20_2 C42_2 9(2) C4_2 C19_2 C20_2 C21_2 -3.0(13) C18_2 C19_2 C20_2 C21_2 -142.3(13) C6_2 C5_2 C21_2 C22_2 3(3) C4_2 C5_2 C21_2 C22_2 -147.8(14) C6_2 C5_2 C21_2 C20_2 150.4(17) C4_2 C5_2 C21_2 C20_2 -0.4(16) C42_2 C20_2 C21_2 C5_2 -149.7(15) C19_2 C20_2 C21_2 C5_2 2.1(16) C42_2 C20_2 C21_2 C22_2 -5(2) C19_2 C20_2 C21_2 C22_2 146.8(15) C5_2 C21_2 C22_2 C23_2 -10(2) C20_2 C21_2 C22_2 C23_2 -150.3(16) C5_2 C21_2 C22_2 C44_2 144.6(15) C20_2 C21_2 C22_2 C44_2 4(2) C21_2 C22_2 C23_2 C7_2 10(3) C44_2 C22_2 C23_2 C7_2 -141.5(17) C21_2 C22_2 C23_2 C24_2 145.1(16) C44_2 C22_2 C23_2 C24_2 -6(3) C6_2 C7_2 C23_2 C22_2 -2(3) C8_2 C7_2 C23_2 C22_2 144.3(19) C6_2 C7_2 C23_2 C24_2 -141.7(17) C8_2 C7_2 C23_2 C24_2 5(2) C22_2 C23_2 C24_2 C46_2 5(2) C7_2 C23_2 C24_2 C46_2 146.6(14) C22_2 C23_2 C24_2 C25_2 -142.3(17) C7_2 C23_2 C24_2 C25_2 0(2) C46_2 C24_2 C25_2 C8_2 -151.6(13) C23_2 C24_2 C25_2 C8_2 -4.2(19) C46_2 C24_2 C25_2 C26_2 -9(2) C23_2 C24_2 C25_2 C26_2 138.7(16) C9_2 C8_2 C25_2 C24_2 151(2) C7_2 C8_2 C25_2 C24_2 7.0(19) C9_2 C8_2 C25_2 C26_2 5(3) C7_2 C8_2 C25_2 C26_2 -139.0(15) C55_2 C34_2 C35_2 C36_2 -147.3(10) C55_2 C34_2 C35_2 C58_2 0.5(13) C14_2 C15_2 C36_2 C37_2 -154.2(9) C16_2 C15_2 C36_2 C37_2 -8.6(15) C14_2 C15_2 C36_2 C35_2 -3.5(18) C16_2 C15_2 C36_2 C35_2 142.1(14) C34_2 C35_2 C36_2 C37_2 147.7(11) C58_2 C35_2 C36_2 C37_2 -0.2(18) C34_2 C35_2 C36_2 C15_2 0.6(18) C58_2 C35_2 C36_2 C15_2 -147.3(11) C15_2 C36_2 C37_2 C17_2 5.8(13) C35_2 C36_2 C37_2 C17_2 -145.0(12) C18_2 C17_2 C37_2 C36_2 142.4(12) C16_2 C17_2 C37_2 C36_2 -0.5(13) C19_2 C20_2 C42_2 C43_2 -148.1(14) C21_2 C20_2 C42_2 C43_2 1(2) C20_2 C42_2 C43_2 C44_2 5(2) C42_2 C43_2 C44_2 C45_2 143.3(16) C42_2 C43_2 C44_2 C22_2 -6(2) C23_2 C22_2 C44_2 C43_2 153.4(18) C21_2 C22_2 C44_2 C43_2 1(2) C23_2 C22_2 C44_2 C45_2 3(2) C21_2 C22_2 C44_2 C45_2 -148.7(15) C43_2 C44_2 C45_2 C66_2 -9(2) C22_2 C44_2 C45_2 C66_2 141.9(15) C43_2 C44_2 C45_2 C46_2 -150.5(14) C22_2 C44_2 C45_2 C46_2 0(2) C25_2 C24_2 C46_2 C45_2 142.6(14) C23_2 C24_2 C46_2 C45_2 -1.4(19) C25_2 C24_2 C46_2 C47_2 2.6(18) C23_2 C24_2 C46_2 C47_2 -141.4(16) C66_2 C45_2 C46_2 C24_2 -146.4(13) C44_2 C45_2 C46_2 C24_2 -1(2) C66_2 C45_2 C46_2 C47_2 -6.9(18) C44_2 C45_2 C46_2 C47_2 138.4(15) C24_2 C46_2 C47_2 C67_2 152.0(16) C45_2 C46_2 C47_2 C67_2 8(2) C30_2 C52_2 C53_2 C54_2 4(2) C30_2 C52_2 C53_2 C72_2 150.1(15) C52_2 C53_2 C54_2 C55_2 136.3(14) C72_2 C53_2 C54_2 C55_2 -9.0(18) C53_2 C54_2 C55_2 C56_2 11.2(17) C53_2 C54_2 C55_2 C34_2 -141.2(11) C35_2 C34_2 C55_2 C56_2 -0.4(14) C35_2 C34_2 C55_2 C54_2 151.6(11) C54_2 C55_2 C56_2 C57_2 -155.0(12) C34_2 C55_2 C56_2 C57_2 -1.8(15) C54_2 C55_2 C56_2 C73_2 -3.1(15) C34_2 C55_2 C56_2 C73_2 150.1(11) C55_2 C56_2 C57_2 C58_2 3.8(17) C73_2 C56_2 C57_2 C58_2 -152.1(11) C55_2 C56_2 C57_2 C75_2 150.9(10) C73_2 C56_2 C57_2 C75_2 -4.9(12) C56_2 C57_2 C58_2 C59_2 146.6(13) C75_2 C57_2 C58_2 C59_2 6.0(17) C56_2 C57_2 C58_2 C35_2 -3.5(15) C75_2 C57_2 C58_2 C35_2 -144.2(11) C34_2 C35_2 C58_2 C59_2 -147.2(11) C36_2 C35_2 C58_2 C59_2 0.4(16) C34_2 C35_2 C58_2 C57_2 1.5(13) C36_2 C35_2 C58_2 C57_2 149.1(11) C57_2 C58_2 C59_2 C60_2 -6(2) C35_2 C58_2 C59_2 C60_2 144.2(13) C58_2 C59_2 C60_2 C76_2 3(2) C46_2 C45_2 C66_2 C65_2 146(2) C44_2 C45_2 C66_2 C65_2 1(3) C46_2 C45_2 C66_2 C67_2 1.7(19) C44_2 C45_2 C66_2 C67_2 -143.2(17) C79_2 C65_2 C66_2 C45_2 -148(2) C79_2 C65_2 C66_2 C67_2 -12(4) C46_2 C47_2 C67_2 C68_2 -155(3) C46_2 C47_2 C67_2 C66_2 -7(3) C45_2 C66_2 C67_2 C68_2 154(2) C65_2 C66_2 C67_2 C68_2 13(4) C45_2 C66_2 C67_2 C47_2 4(3) C65_2 C66_2 C67_2 C47_2 -137(2) C47_2 C67_2 C68_2 C80_2 141(3) C66_2 C67_2 C68_2 C80_2 -6(4) C82_2 C70_2 C71_2 C72_2 -5(2) C70_2 C71_2 C72_2 C73_2 5(2) C70_2 C71_2 C72_2 C53_2 -144.0(15) C54_2 C53_2 C72_2 C73_2 -1.9(15) C52_2 C53_2 C72_2 C73_2 -146.4(14) C54_2 C53_2 C72_2 C71_2 144.5(13) C52_2 C53_2 C72_2 C71_2 0.0(18) C71_2 C72_2 C73_2 C74_2 -1.0(18) C53_2 C72_2 C73_2 C74_2 148.0(13) C71_2 C72_2 C73_2 C56_2 -139.7(12) C53_2 C72_2 C73_2 C56_2 9.2(15) C55_2 C56_2 C73_2 C72_2 -6.9(17) C57_2 C56_2 C73_2 C72_2 148.5(11) C55_2 C56_2 C73_2 C74_2 -150.0(11) C57_2 C56_2 C73_2 C74_2 5.4(14) C72_2 C73_2 C74_2 C82_2 -1(2) C56_2 C73_2 C74_2 C82_2 139.9(14) C72_2 C73_2 C74_2 C75_2 -144.5(11) C56_2 C73_2 C74_2 C75_2 -3.3(15) C58_2 C57_2 C75_2 C76_2 -3.3(18) C56_2 C57_2 C75_2 C76_2 -148.7(11) C58_2 C57_2 C75_2 C74_2 148.4(11) C56_2 C57_2 C75_2 C74_2 3.0(14) C82_2 C74_2 C75_2 C76_2 5(2) C73_2 C74_2 C75_2 C76_2 149.3(12) C82_2 C74_2 C75_2 C57_2 -143.8(13) C73_2 C74_2 C75_2 C57_2 0.2(16) C59_2 C60_2 C76_2 C75_2 0.0(17) C59_2 C60_2 C76_2 C77_2 -148.5(12) C57_2 C75_2 C76_2 C60_2 0.1(17) C74_2 C75_2 C76_2 C60_2 -147.7(13) C57_2 C75_2 C76_2 C77_2 147.3(12) C74_2 C75_2 C76_2 C77_2 -0.5(19) C60_2 C76_2 C77_2 C78_2 7(2) C75_2 C76_2 C77_2 C78_2 -144.2(18) C60_2 C76_2 C77_2 C81_2 148.7(13) C75_2 C76_2 C77_2 C81_2 -2.1(18) C76_2 C77_2 C78_2 C79_2 143(2) C81_2 C77_2 C78_2 C79_2 -1(3) C76_2 C77_2 C78_2 C62_2 -6(4) C81_2 C77_2 C78_2 C62_2 -149(3) C77_2 C78_2 C79_2 C80_2 2(3) C62_2 C78_2 C79_2 C80_2 158(2) C77_2 C78_2 C79_2 C65_2 -149(3) C62_2 C78_2 C79_2 C65_2 7(4) C66_2 C65_2 C79_2 C80_2 6(5) C66_2 C65_2 C79_2 C78_2 152(3) C78_2 C79_2 C80_2 C68_2 -150(3) C65_2 C79_2 C80_2 C68_2 0(4) C78_2 C79_2 C80_2 C81_2 -2(3) C65_2 C79_2 C80_2 C81_2 147(3) C67_2 C68_2 C80_2 C79_2 1(4) C67_2 C68_2 C80_2 C81_2 -143(3) C78_2 C77_2 C81_2 C82_2 145.1(19) C76_2 C77_2 C81_2 C82_2 0(2) C78_2 C77_2 C81_2 C80_2 -1(2) C76_2 C77_2 C81_2 C80_2 -145.5(15) C79_2 C80_2 C81_2 C82_2 -147(2) C68_2 C80_2 C81_2 C82_2 -1(3) C79_2 C80_2 C81_2 C77_2 2(3) C68_2 C80_2 C81_2 C77_2 148(2) C73_2 C74_2 C82_2 C70_2 0(2) C75_2 C74_2 C82_2 C70_2 137.8(14) C73_2 C74_2 C82_2 C81_2 -143.8(15) C75_2 C74_2 C82_2 C81_2 -6(2) C71_2 C70_2 C82_2 C74_2 2.5(17) C71_2 C70_2 C82_2 C81_2 145.3(13) C77_2 C81_2 C82_2 C74_2 4(2) C80_2 C81_2 C82_2 C74_2 143.9(17) C77_2 C81_2 C82_2 C70_2 -141.4(16) C80_2 C81_2 C82_2 C70_2 -1(2) N4 Ni1 N1 C83 -89(3) N2 Ni1 N1 C83 -176.8(2) N3 Ni1 N1 C83 0.8(2) N4 Ni1 N1 C86 87(3) N2 Ni1 N1 C86 -1.3(2) N3 Ni1 N1 C86 176.4(2) N4 Ni1 N2 C88 -178.1(2) N1 Ni1 N2 C88 0.1(2) N3 Ni1 N2 C88 -87(2) N4 Ni1 N2 C91 0.1(2) N1 Ni1 N2 C91 178.3(2) N3 Ni1 N2 C91 91(2) N1 Ni1 N4 C93 -87(3) N2 Ni1 N4 C93 1.0(2) N3 Ni1 N4 C93 -176.7(2) N1 Ni1 N4 C96 89(3) N2 Ni1 N4 C96 177.5(2) N3 Ni1 N4 C96 -0.1(2) N4 Ni1 N3 C101 177.8(2) N1 Ni1 N3 C101 -0.4(2) N2 Ni1 N3 C101 87(2) N4 Ni1 N3 C98 0.1(2) N1 Ni1 N3 C98 -178.1(2) N2 Ni1 N3 C98 -91(2) C86 N1 C83 C102 -178.4(3) Ni1 N1 C83 C102 -2.1(4) C86 N1 C83 C84 -0.2(3) Ni1 N1 C83 C84 176.16(17) C102 C83 C84 C85 178.3(2) N1 C83 C84 C85 0.1(3) C102 C83 C84 C103 2.9(4) N1 C83 C84 C103 -175.4(2) C83 C84 C85 C86 0.1(3) C103 C84 C85 C86 175.3(3) C83 C84 C85 C105 -174.6(3) C103 C84 C85 C105 0.6(5) C83 N1 C86 C87 179.2(3) Ni1 N1 C86 C87 2.9(4) C83 N1 C86 C85 0.3(3) Ni1 N1 C86 C85 -176.09(17) C84 C85 C86 C87 -179.2(3) C105 C85 C86 C87 -4.2(4) C84 C85 C86 N1 -0.3(3) C105 C85 C86 N1 174.7(2) N1 C86 C87 C88 -3.0(4) C85 C86 C87 C88 175.8(3) C86 C87 C88 N2 1.7(4) C86 C87 C88 C89 -177.0(3) C91 N2 C88 C87 -178.9(3) Ni1 N2 C88 C87 -0.3(4) C91 N2 C88 C89 0.0(3) Ni1 N2 C88 C89 178.48(18) C87 C88 C89 C90 178.6(3) N2 C88 C89 C90 -0.3(3) C87 C88 C89 C107 0.4(5) N2 C88 C89 C107 -178.5(3) C88 C89 C90 C91 0.4(3) C107 C89 C90 C91 178.5(3) C88 C89 C90 C109 -177.1(3) C107 C89 C90 C109 0.9(5) C88 N2 C91 C92 178.6(3) Ni1 N2 C91 C92 0.1(4) C88 N2 C91 C90 0.3(3) Ni1 N2 C91 C90 -178.20(18) C89 C90 C91 C92 -178.8(3) C109 C90 C91 C92 -1.1(4) C89 C90 C91 N2 -0.5(3) C109 C90 C91 N2 177.2(3) N2 C91 C92 C93 -1.3(4) C90 C91 C92 C93 176.8(3) C91 C92 C93 N4 2.4(4) C91 C92 C93 C94 -175.4(3) C96 N4 C93 C92 -179.5(3) Ni1 N4 C93 C92 -2.3(4) C96 N4 C93 C94 -1.4(3) Ni1 N4 C93 C94 175.74(18) C92 C93 C94 C95 179.4(3) N4 C93 C94 C95 1.3(3) C92 C93 C94 C111 3.8(4) N4 C93 C94 C111 -174.2(3) C93 C94 C95 C96 -0.6(3) C111 C94 C95 C96 174.7(3) C93 C94 C95 C113 -176.8(3) C111 C94 C95 C113 -1.5(5) C93 N4 C96 C97 178.9(3) Ni1 N4 C96 C97 1.7(4) C93 N4 C96 C95 1.0(3) Ni1 N4 C96 C95 -176.13(18) C94 C95 C96 C97 -178.2(3) C113 C95 C96 C97 -1.7(4) C94 C95 C96 N4 -0.3(3) C113 C95 C96 N4 176.2(3) N4 C96 C97 C98 -3.4(4) C95 C96 C97 C98 174.2(3) C96 C97 C98 N3 3.3(4) C96 C97 C98 C99 -175.3(3) C101 N3 C98 C97 -179.7(3) Ni1 N3 C98 C97 -1.6(4) C101 N3 C98 C99 -1.0(3) Ni1 N3 C98 C99 177.19(18) C97 C98 C99 C100 180.0(3) N3 C98 C99 C100 1.2(3) C97 C98 C99 C115 2.8(5) N3 C98 C99 C115 -176.0(3) C98 C99 C100 C101 -0.9(3) C115 C99 C100 C101 176.1(3) C98 C99 C100 C117 -177.8(3) C115 C99 C100 C117 -0.8(5) C98 N3 C101 C102 179.3(3) Ni1 N3 C101 C102 1.2(4) C98 N3 C101 C100 0.4(3) Ni1 N3 C101 C100 -177.77(18) C99 C100 C101 N3 0.4(3) C117 C100 C101 N3 177.4(3) C99 C100 C101 C102 -178.6(3) C117 C100 C101 C102 -1.5(4) N1 C83 C102 C101 2.7(4) C84 C83 C102 C101 -175.3(3) N3 C101 C102 C83 -2.2(4) C100 C101 C102 C83 176.6(3) C85 C84 C103 C104 -94.8(4) C83 C84 C103 C104 79.6(3) C84 C85 C105 C106 94.6(4) C86 C85 C105 C106 -79.3(3) C90 C89 C107 C108 -101.0(4) C88 C89 C107 C108 76.8(4) C89 C90 C109 C110 100.2(4) C91 C90 C109 C110 -76.9(4) C95 C94 C111 C112 -100.0(4) C93 C94 C111 C112 74.5(4) C94 C95 C113 C114 102.7(4) C96 C95 C113 C114 -72.9(4) C100 C99 C115 C116 -101.3(4) C98 C99 C115 C116 75.1(4) C99 C100 C117 C118 101.1(4) C101 C100 C117 C118 -75.2(4) C124 C119 C120 C121 0.0 C119 C120 C121 C122 0.0 C120 C121 C122 C123 0.0 C121 C122 C123 C124 0.0 C122 C123 C124 C119 0.0 C120 C119 C124 C123 0.0 C130 C125 C126 C127 0.0 C125 C126 C127 C128 0.0 C126 C127 C128 C129 0.0 C127 C128 C129 C130 0.0 C128 C129 C130 C125 0.0 C126 C125 C130 C129 0.0