#------------------------------------------------------------------------------ #$Date: 2013-03-19 10:04:13 +0200 (Tue, 19 Mar 2013) $ #$Revision: 76456 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/88/4118890.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_4118890 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_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@C2v(9)-C82/NiOEP/2(benzene) _chemical_name_systematic ; ? ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 95.078(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 25.264(4) _cell_length_b 15.169(2) _cell_length_c 19.869(3) _cell_measurement_reflns_used 9858 _cell_measurement_temperature 90 _cell_measurement_theta_max 30.90 _cell_measurement_theta_min 4.47 _cell_volume 7584.5(19) _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 0.995 _diffrn_measured_fraction_theta_max 0.995 _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 0.0377 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 48930 _diffrn_reflns_theta_full 29.57 _diffrn_reflns_theta_max 29.57 _diffrn_reflns_theta_min 4.30 _exptl_absorpt_coefficient_mu 1.544 _exptl_absorpt_correction_T_max 0.7275 _exptl_absorpt_correction_T_min 0.4335 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.669 _exptl_crystal_description block _exptl_crystal_F_000 3848 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.22 _refine_diff_density_max 1.587 _refine_diff_density_min -1.151 _refine_diff_density_rms 0.109 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1421 _refine_ls_number_reflns 10980 _refine_ls_number_restraints 1533 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0945 _refine_ls_R_factor_gt 0.0857 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+55.8042P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2338 _refine_ls_wR_factor_ref 0.2421 _reflns_number_gt 9654 _reflns_number_total 10980 _reflns_threshold_expression >2sigma(I) _journal_paper_doi 10.1021/ja308706d _iucr_refine_instructions_details ; TITL Yb@C2v(9)-C82/NiOEP/2(benzene) CELL 0.71073 25.2642 15.1688 19.8689 90.0000 95.0780 90.0000 ZERR 4.0 0.0041 0.0024 0.0032 0.0000 0.0020 0.0000 LATT 7 SYMM -X, +Y, -Z REM SPGR C2/m monoclinic SFAC C H N Ni Yb UNIT 520 224 16 4 4 LIST 4 SIZE 0.65 0.43 0.22 TEMP -183.0 L.S. 10 FMAP 2 PLAN -50 ACTA CONF BOND $H EQIV $1 +X, 1-Y, +Z SIMU 0.01 C1 > C82 ISOR 0.001 C40 SIMU 0.01 C83 > C129 SIMU 0.01 $Yb DFIX 1.38 0.01 c1 c2 c2 c3 c6 c5 c5 c4 DFIX 1.45 0.01 c1 c6 c3 c4 DFIX 1.45 0.01 c1 c9 c6 c7 c3 c15 c4 c17 DFIX 1.38 0.01 c2 c12 c5 c20 DFIX 1.45 0.01 c7 c8 c8 c9 c17 c16 c16 c15 DFIX 1.38 0.01 c7 c22 c9 c10 c15 c14 c17 c18 DFIX 1.38 0.01 c8 c25 c16 c36 DFIX 1.38 0.01 c10 c11 c22 c21 c13 c14 c19 c18 SADI 0.01 c10 c27 c22 c23 c14 c34 c18 c38 DFIX 1.45 0.01 c11 c12 c12 c13 c19 c20 c20 c21 SADI 0.01 c11 c30 c21 c42 c13 c31 c19 c41 DFIX 1.45 0.01 c23 c24 c27 c26 c34 c35 c38 c37 SADI 0.01 c23 c44 c27 c28 c34 c33 c38 c39 DFIX 1.38 0.01 c24 c25 c25 c26 c37 c36 c36 c35 DFIX 1.45 0.01 c24 c46 c37 c59 c35 c57 c26 c48 DFIX 1.38 0.01 c28 c29 c33 c32 c44 c43 c39 c40 DFIX 1.45 0.01 c28 c49 c44 c45 c39 c60 c33 c56 DFIX 1.38 0.01 c29 c30 c43 c42 c40 c41 c32 c31 DFIX 1.38 0.01 c29 c52 c43 c64 c40 c63 c32 c53 DFIX 1.45 0.01 c30 c31 c42 c41 DFIX 1.45 0.01 c45 c46 c49 c48 c56 c57 c60 c59 DFIX 1.38 0.01 c45 c66 c49 c50 c60 c61 c56 c55 DFIX 1.38 0.01 c46 c47 c47 c48 c59 c58 c58 c57 DFIX 1.38 0.01 c58 c75 c47 c68 DFIX 1.45 0.01 c50 c51 c66 c65 c54 c55 c62 c61 DFIX 1.45 0.01 c50 c69 c66 c67 c61 c76 c55 c74 DFIX 1.38 0.01 c51 c52 c65 c64 c62 c63 c53 c54 DFIX 1.45 0.01 c51 c71 c65 c79 c62 c78 c54 c72 DFIX 1.38 0.01 c52 c53 c64 c63 DFIX 1.45 0.01 c67 c68 c68 c69 c76 c75 c75 c74 DFIX 1.45 0.01 c67 c80 c69 c70 c73 c74 c76 c77 DFIX 1.45 0.01 c70 c71 c80 c79 c73 c72 c77 c78 SADI 0.01 c70 c81 c81 c80 c73 c82 c82 c77 SADI 0.01 c55 c72 c71 c50 c66 c79 c78 c61 DFIX 1.38 0.01 c71 c72 c78 c79 SADI 0.01 c73 c77 c70 c80 SADI 0.01 c61 c75 c75 c55 c66 c68 c68 c50 SADI 0.01 c62 c65 c54 c51 SADI 0.01 c32 c54 c40 c62 c29 c51 c43 c65 SADI 0.01 C57 C74 C69 C48 C46 C67 C76 C59 SADI 0.01 C53 C72 C78 C63 C64 C79 C52 C71 SADI 0.01 C13 C32 C32 C54 C62 C40 C40 C19 C11 C29 C29 C51 C65 C43 C43 C21 SADI 0.01 C14 C33 C33 C55 C61 C39 C39 C18 C10 C28 C28 C50 C66 C44 C44 C22 SADI 0.01 C53 C31 C41 C63 C52 C30 C42 C64 SADI 0.01 C17 C37 C24 C7 C9 C26 C35 C15 SADI 0.01 C73 C54 C51 C70 C80 C65 C62 C77 SADI 0.01 C72 C51 C71 C54 C62 C79 C78 C65 SADI 0.01 C34 C36 C36 C38 C23 C25 C25 C27 SADI 0.01 C45 C47 C47 C49 C60 C58 C58 C56 SADI 0.01 C66 C68 C68 C50 C61 C75 C75 C55 SADI 0.01 C73 C81 C81 C77 C80 C82 C82 C70 SADI 0.01 C63 C61 C55 C53 C52 C50 C66 C64 SADI 0.01 C76 C78 C74 C72 C71 C69 C79 C67 DFIX 2.4 0.02 C73 C77 C70 C80 SADI 0.01 C45 C47 C47 C49 C60 C58 C58 C56 SADI 0.01 C52 C72 C71 C53 C64 C78 C79 C63 SADI 0.01 C24 C26 C35 C37 DFIX 1.38 0.01 c81 c82 SADI 0.01 c83 c84 c84 c85 SADI 0.01 c83 c87 c85 c93 SADI 0.01 c86 c87 c94 c93 SADI 0.01 c86 c95 c94 c106 SADI 0.01 c87 c88 c93 c92 SADI 0.01 c88 c89 c91 c92 SADI 0.01 c88 c97 c92 c104 SADI 0.01 c89 c90 c91 c90 SADI 0.01 c89 c100 c91 c101 SADI 0.01 c95 c96 c106 c105 SADI 0.01 c96 c97 c105 c104 SADI 0.01 c96 c108 c105 c117 SADI 0.01 c97 c98 c104 c103 SADI 0.01 c98 c99 c103 c102 DFIX 1.45 0.01 c98 c109 c103 c116 SADI 0.01 c99 c100 c102 c101 DFIX 1.38 0.01 c99 c112 c102 c113 SADI 0.01 c107 c108 c118 c117 DFIX 1.38 0.01 c107 c119 c118 c127 SADI 0.01 c108 c109 c117 c116 DFIX 1.38 0.01 c109 c110 c116 c115 DFIX 1.45 0.01 c110 c111 c115 c114 SADI 0.01 c110 c120 c115 c126 DFIX 1.38 0.01 c111 c112 c114 c113 DFIX 1.45 0.01 c111 c123 c114 c124 SADI 0.01 c119 c120 c127 c126 SADI 0.01 c120 c121 c126 c125 SADI 0.01 c121 c128 c125 c129 DFIX 1.45 0.01 c121 c123 c125 c124 DFIX 1.45 0.01 C100 C101 DFIX 1.38 0.01 C128 C129 SADI 0.01 C120 C120_$1 C126 C126_$1 SADI 0.01 C116 C118 C118 C116_$1 C109 C107 C107 C109_$1 SADI 0.01 C85 C85_$1 C83 C83_$1 SADI 0.01 C110 C119 C119 C110_$1 C115 C127 C127 C115_$1 SADI 0.01 C97 C109 C104 C116 SADI 0.01 C91 C102 C102 C114 C89 C99 C99 C111 DFIX 1.38 0.01 C112 C113 SADI 0.01 C112 C123 C113 C124 SADI 0.01 C112 C124 C113 C123 WGHT 0.111600 55.804199 FVAR 0.04561 PART -1 EXYZ C72 C110 EADP C72 C110 EXYZ C79 C115 EADP C79 C115 C1 1 0.260916 0.357414 0.038128 10.27000 0.07236 0.06502 = 0.05652 -0.02222 0.01853 0.01588 C2 1 0.209911 0.321844 0.033952 10.27000 0.07979 0.05213 = 0.05376 -0.02584 0.01210 0.00506 C3 1 0.197409 0.260201 0.082786 10.27000 0.08816 0.03232 = 0.07141 -0.02768 0.00595 -0.00400 C4 1 0.239089 0.242262 0.137272 10.27000 0.08466 0.03927 = 0.08096 -0.01172 0.00140 0.01637 C5 1 0.287160 0.287858 0.147462 10.27000 0.07202 0.06379 = 0.07596 -0.00711 0.01785 0.03411 C6 1 0.300629 0.341523 0.094494 10.27000 0.06423 0.07408 = 0.06488 -0.00970 0.02462 0.02714 C7 1 0.333617 0.419587 0.107414 10.27000 0.05985 0.09213 = 0.07396 -0.00174 0.02421 0.01902 C8 1 0.315555 0.488365 0.058253 10.27000 0.06541 0.07532 = 0.06531 -0.00031 0.03912 0.00591 C9 1 0.273296 0.446172 0.015271 10.27000 0.07547 0.06923 = 0.04836 -0.00273 0.02336 0.00952 C10 1 0.227409 0.491617 -0.008720 10.27000 0.09602 0.05315 = 0.03547 0.00005 0.01775 -0.00088 C11 1 0.175726 0.464764 -0.019000 10.27000 0.09261 0.04806 = 0.02739 -0.01127 -0.00096 0.00258 C12 1 0.169537 0.374540 0.003866 10.27000 0.07860 0.05396 = 0.03695 -0.02243 -0.00305 -0.00036 C13 1 0.115716 0.372728 0.023756 10.27000 0.07700 0.06509 = 0.05631 -0.02952 -0.01786 -0.00750 C14 1 0.107125 0.315471 0.075694 10.27000 0.07903 0.06697 = 0.08429 -0.01980 -0.00468 -0.02618 C15 1 0.144089 0.256143 0.104673 10.27000 0.08301 0.04628 = 0.08389 -0.01114 0.00031 -0.02380 C16 1 0.150421 0.232821 0.177081 10.27000 0.07243 0.03461 = 0.08348 0.01222 0.00219 -0.01618 C17 1 0.207225 0.224646 0.193376 10.27000 0.06125 0.01806 = 0.07829 0.00701 -0.00461 0.01208 C18 1 0.228134 0.249956 0.258120 10.27000 0.05213 0.03416 = 0.06441 0.01579 -0.00007 0.01334 C19 1 0.278386 0.287864 0.271216 10.27000 0.04526 0.05102 = 0.05902 0.01331 -0.00168 0.04142 C20 1 0.310588 0.301151 0.213268 10.27000 0.06104 0.06319 = 0.06751 0.00846 0.00976 0.04924 C21 1 0.344499 0.380442 0.228003 10.27000 0.04905 0.08203 = 0.08293 0.01701 0.00207 0.03721 C22 1 0.355062 0.434398 0.173281 10.27000 0.05152 0.09520 = 0.08815 -0.00212 0.01443 0.01640 C23 1 0.363401 0.534358 0.187701 10.27000 0.03592 0.09005 = 0.09550 -0.00899 0.01100 -0.00572 C24 1 0.342402 0.605759 0.142462 10.27000 0.03943 0.08309 = 0.07602 -0.00268 0.02599 -0.02600 C25 1 0.319183 0.575406 0.080685 10.27000 0.06225 0.08102 = 0.06699 0.00763 0.03179 -0.01120 C26 1 0.279243 0.631762 0.054308 10.27000 0.07610 0.06555 = 0.05473 0.01967 0.02705 -0.01240 C27 1 0.239045 0.589947 0.007567 10.27000 0.09862 0.05145 = 0.03968 0.01847 0.02375 -0.01184 C28 1 0.193438 0.642532 0.015284 10.27000 0.10000 0.04912 = 0.03812 0.01218 0.01182 -0.00374 C29 1 0.142293 0.608397 0.004429 10.27000 0.09771 0.04804 = 0.03015 0.00889 -0.00759 0.01085 C30 1 0.129600 0.522350 -0.013112 10.27000 0.09379 0.05179 = 0.03089 0.00470 -0.01578 0.00362 C31 1 0.093368 0.462107 0.015052 10.27000 0.08020 0.07012 = 0.04991 -0.00550 -0.03058 -0.00320 C32 1 0.058038 0.484673 0.061304 10.27000 0.06855 0.06965 = 0.08511 -0.00635 -0.03890 -0.00104 C33 1 0.044155 0.429171 0.112707 10.27000 0.04641 0.07264 = 0.09696 0.00159 -0.02498 -0.00808 C34 1 0.068151 0.346031 0.127846 10.27000 0.06323 0.07135 = 0.10944 0.00179 -0.01032 -0.03088 C35 1 0.070186 0.318363 0.198140 10.27000 0.06324 0.08122 = 0.11059 0.00888 0.00842 -0.02118 C36 1 0.117551 0.273548 0.220087 10.27000 0.06455 0.04909 = 0.07930 0.02591 0.01004 -0.01892 C37 1 0.134055 0.295312 0.285672 10.27000 0.05851 0.04340 = 0.05930 0.02676 0.01851 -0.00413 C38 1 0.188613 0.278109 0.308845 10.27000 0.05893 0.03768 = 0.04829 0.01980 -0.00242 -0.00977 C39 1 0.206732 0.344143 0.355916 10.27000 0.04750 0.03433 = 0.01324 0.01104 0.01214 0.01365 C40 1 0.258171 0.380853 0.364318 10.27000 0.04349 0.04216 = 0.04212 0.00025 0.00143 0.00067 C41 1 0.295847 0.356124 0.321425 10.27000 0.05550 0.05807 = 0.06541 0.01305 -0.02229 0.02385 C42 1 0.336745 0.412545 0.297062 10.27000 0.04293 0.08084 = 0.07659 0.00919 -0.02788 0.02613 C43 1 0.343656 0.502174 0.305882 10.27000 0.04788 0.09215 = 0.07483 -0.00527 -0.02718 -0.00106 C44 1 0.355923 0.560211 0.255316 10.27000 0.02985 0.08775 = 0.07621 -0.01385 -0.01770 -0.01858 C45 1 0.331555 0.647480 0.251995 10.27000 0.05227 0.07507 = 0.06960 -0.02370 -0.01349 -0.03532 C46 1 0.323657 0.677662 0.182233 10.27000 0.05676 0.07044 = 0.07404 -0.00261 0.00796 -0.03420 C47 1 0.281156 0.731410 0.157413 10.27000 0.07185 0.04943 = 0.06596 0.00434 0.01223 -0.02616 C48 1 0.262031 0.708012 0.092049 10.27000 0.06429 0.04569 = 0.04634 0.01565 0.02770 -0.01865 C49 1 0.206301 0.712735 0.065629 10.27000 0.09491 0.04184 = 0.04649 0.01125 0.01599 -0.00564 C50 1 0.167790 0.743000 0.106187 10.27000 0.09728 0.03731 = 0.05852 0.00678 -0.00013 0.02405 C51 1 0.114740 0.703614 0.089996 10.27000 0.08506 0.04830 = 0.05781 0.00581 0.00335 0.03447 C52 1 0.101920 0.635273 0.044581 10.27000 0.08765 0.05829 = 0.05175 0.00824 -0.01176 0.02407 C53 1 0.065682 0.575509 0.072162 10.27000 0.07038 0.06728 = 0.08786 0.00072 -0.02510 0.01996 C54 1 0.051489 0.607697 0.134879 10.27000 0.05450 0.08119 = 0.10095 0.02061 0.00429 0.03518 C55 1 0.040045 0.552953 0.193678 10.27000 0.05206 0.09866 = 0.10556 0.00056 0.01638 0.03077 C56 1 0.036258 0.462330 0.181533 10.27000 0.04398 0.09071 = 0.11578 0.00206 0.00863 0.00963 C57 1 0.058877 0.399031 0.233846 10.27000 0.03287 0.09485 = 0.09051 0.00083 0.03505 -0.00219 C58 1 0.087233 0.428589 0.293109 10.27000 0.04232 0.09390 = 0.08439 0.02245 0.04430 0.00631 C59 1 0.125060 0.374192 0.326835 10.27000 0.05364 0.07274 = 0.05899 0.03126 0.02383 -0.00847 C60 1 0.166201 0.405131 0.377170 10.27000 0.05868 0.05916 = 0.03867 0.01595 0.01094 -0.00007 C61 1 0.173690 0.493165 0.388047 10.27000 0.04521 0.07690 = 0.02477 0.00254 0.01289 0.01813 C62 1 0.228812 0.521480 0.397986 10.27000 0.05749 0.08300 = 0.02567 -0.00286 -0.00646 0.01186 C63 1 0.272306 0.471581 0.380260 10.27000 0.04688 0.06401 = 0.03051 -0.00371 -0.01473 0.00990 C64 1 0.309308 0.527778 0.354055 10.27000 0.05354 0.07848 = 0.03828 -0.01247 -0.02617 -0.01025 C65 1 0.290547 0.615144 0.351242 10.27000 0.06516 0.07676 = 0.03728 -0.02940 -0.01373 -0.02049 C66 1 0.296928 0.677481 0.297685 10.27000 0.06123 0.06309 = 0.04675 -0.03124 -0.01258 -0.02548 C67 1 0.258018 0.740873 0.271011 10.27000 0.08107 0.04162 = 0.04809 -0.02818 -0.01213 -0.01623 C68 1 0.245688 0.765678 0.200115 10.27000 0.09279 0.02935 = 0.05136 0.00176 0.00651 -0.01815 C69 1 0.190367 0.772466 0.172759 10.27000 0.09643 0.02372 = 0.05687 -0.00111 -0.00851 0.01039 C70 1 0.145704 0.757397 0.212762 10.27000 0.09498 0.04637 = 0.06775 -0.01570 0.00692 0.03984 C71 1 0.107839 0.725174 0.159007 10.27000 0.07699 0.05496 = 0.06560 0.00191 0.00914 0.05223 C72 1 0.074233 0.664980 0.185382 10.27000 0.06780 0.07746 = 0.09797 0.00070 0.02861 0.04144 C73 1 0.086244 0.657094 0.258374 10.27000 0.07859 0.09304 = 0.08208 -0.00454 0.03333 0.04066 C74 1 0.058489 0.572632 0.263591 10.27000 0.05196 0.10545 = 0.07709 0.00481 0.02106 0.03488 C75 1 0.084881 0.515463 0.313809 10.27000 0.04180 0.09987 = 0.06298 0.00954 0.03676 0.02958 C76 1 0.130040 0.548119 0.356021 10.27000 0.05836 0.10069 = 0.04015 0.00723 0.03826 0.02088 C77 1 0.153600 0.632847 0.353768 10.27000 0.08992 0.11125 = 0.06464 -0.01369 0.01521 0.02734 C78 1 0.206331 0.607664 0.386421 10.27000 0.08627 0.10790 = 0.06699 -0.02544 0.00025 0.01696 C79 1 0.240314 0.661071 0.357731 10.27000 0.07482 0.08961 = 0.07274 -0.05215 -0.00593 -0.00088 C80 1 0.211823 0.720663 0.307051 10.27000 0.07471 0.06920 = 0.06478 -0.04882 -0.00474 0.00492 C81 1 0.162134 0.735723 0.276148 10.27000 0.10026 0.07062 = 0.08199 -0.04207 0.00382 0.02586 C82 1 0.126643 0.680323 0.303907 10.27000 0.09772 0.09891 = 0.08369 -0.02345 0.01780 0.02799 PART 2 C83 1 0.257602 0.546602 0.002112 10.46000 0.11209 0.06744 = 0.03617 0.01077 0.02499 -0.00592 C84 1 0.298017 0.592194 0.043947 10.46000 0.08892 0.06441 = 0.05444 0.02373 0.04078 -0.00378 C85 1 0.339138 0.546258 0.085398 10.46000 0.05902 0.06763 = 0.07618 0.00708 0.04431 -0.00006 C86 1 0.172579 0.500000 -0.018896 10.23000 0.11984 0.04812 = 0.01460 0.00000 -0.02118 0.00000 C87 1 0.205990 0.576767 -0.011169 10.46000 0.11365 0.05379 = 0.02024 0.01571 0.00541 -0.00444 C88 1 0.186306 0.657614 0.018718 10.46000 0.09587 0.03703 = 0.03185 0.01731 0.00128 -0.00925 C89 1 0.228451 0.704610 0.061819 10.46000 0.07638 0.03821 = 0.05088 0.01273 0.00859 -0.01901 C90 1 0.283473 0.676011 0.075976 10.46000 0.07863 0.04460 = 0.05838 0.02192 0.02035 -0.01839 C91 1 0.301389 0.709311 0.143193 10.46000 0.04715 0.03326 = 0.08751 0.01556 0.01182 -0.02335 C92 1 0.339656 0.653349 0.183644 10.46000 0.01940 0.03039 = 0.09047 0.00216 0.00943 -0.01606 C93 1 0.357888 0.576103 0.148364 10.46000 0.03414 0.05464 = 0.08080 0.00849 0.03290 -0.00828 C94 1 0.370849 0.500000 0.188237 10.23000 0.01562 0.03802 = 0.09726 0.00000 0.02382 0.00000 C95 1 0.122137 0.500000 0.002429 10.23000 0.10631 0.03977 = 0.03494 0.00000 -0.04641 0.00000 C96 1 0.100792 0.580530 0.029297 10.46000 0.08512 0.02757 = 0.06413 0.00717 -0.05376 -0.00346 C97 1 0.135278 0.655565 0.037066 10.46000 0.08480 0.03717 = 0.04494 0.01652 -0.02788 -0.00396 C98 1 0.125699 0.711137 0.095390 10.46000 0.03236 0.03083 = 0.06207 0.00975 -0.01329 -0.00198 C99 1 0.166070 0.750654 0.139939 10.46000 0.05349 0.04116 = 0.07616 -0.00405 -0.01755 0.00967 C100 1 0.216965 0.752062 0.119853 10.46000 0.04739 0.03028 = 0.08442 0.01121 -0.00472 -0.00457 C101 1 0.261170 0.752901 0.173918 10.46000 0.03510 0.02022 = 0.09715 -0.00057 0.00500 -0.00968 C102 1 0.255445 0.745816 0.241881 10.46000 0.04655 0.03475 = 0.10119 -0.02534 0.00036 -0.00307 C103 1 0.298718 0.707009 0.279841 10.46000 0.03955 0.03853 = 0.08919 -0.02641 -0.00353 -0.02554 C104 1 0.340772 0.656941 0.252196 10.46000 0.02571 0.04548 = 0.09365 -0.01119 -0.00876 -0.02398 C105 1 0.353861 0.579377 0.289777 10.46000 0.01887 0.06007 = 0.08115 -0.01276 -0.01359 -0.01368 C106 1 0.367809 0.500000 0.256315 10.23000 0.00767 0.05053 = 0.09572 0.00000 0.00644 0.00000 C107 1 0.047887 0.500000 0.112160 10.23000 0.03169 0.05410 = 0.12400 0.00000 -0.04485 0.00000 C108 1 0.063355 0.582334 0.080827 10.46000 0.05004 0.04116 = 0.10560 -0.00348 -0.05339 0.01028 C109 1 0.080696 0.659234 0.118222 10.46000 0.05298 0.05391 = 0.09997 0.01229 -0.00242 0.02165 C110 1 0.074233 0.664980 0.185382 10.46000 0.06780 0.07746 = 0.09797 0.00070 0.02861 0.04144 C111 1 0.113930 0.713117 0.230601 10.46000 0.05978 0.06378 = 0.07065 -0.01285 0.02264 0.03235 C112 1 0.162089 0.750086 0.212338 10.46000 0.06288 0.04934 = 0.08657 -0.00377 0.01422 0.03518 C113 1 0.204172 0.746888 0.264350 10.46000 0.05113 0.03632 = 0.09483 -0.02474 0.01814 0.00979 C114 1 0.194704 0.703585 0.324616 10.46000 0.04231 0.05809 = 0.08342 -0.05626 0.00752 0.01207 C115 1 0.240314 0.661071 0.357731 10.46000 0.07482 0.08961 = 0.07274 -0.05215 -0.00593 -0.00088 C116 1 0.290947 0.659073 0.340146 10.46000 0.05159 0.05604 = 0.07086 -0.04652 -0.01599 -0.00093 C117 1 0.322155 0.579467 0.347134 10.46000 0.03563 0.07052 = 0.05544 -0.02072 -0.02545 -0.00531 C118 1 0.302497 0.500000 0.378012 10.23000 0.06359 0.08224 = 0.03118 0.00000 -0.03267 0.00000 C119 1 0.041557 0.500000 0.179929 10.23000 0.01943 0.04761 = 0.13539 0.00000 0.00635 0.00000 C120 1 0.051526 0.583109 0.212765 10.46000 0.03853 0.07902 = 0.10093 -0.00530 0.02716 0.02071 C121 1 0.072856 0.582079 0.283476 10.46000 0.03602 0.09206 = 0.08844 -0.01341 0.03409 0.00910 C123 1 0.103169 0.662948 0.289071 10.46000 0.02875 0.07528 = 0.04699 -0.01717 0.00617 0.02688 C124 1 0.145187 0.656058 0.338047 10.46000 0.03822 0.06052 = 0.04386 -0.02353 0.00141 0.02114 C125 1 0.164340 0.576581 0.375230 10.46000 0.07904 0.06057 = 0.04780 -0.03213 0.01528 0.00514 C126 1 0.222909 0.582517 0.392585 10.46000 0.07873 0.09468 = 0.03909 -0.03930 -0.01492 0.03021 C127 1 0.252181 0.500000 0.400277 10.23000 0.07010 0.09608 = 0.01993 0.00000 -0.00833 0.00000 C128 1 0.089186 0.500000 0.317730 10.23000 0.04010 0.09130 = 0.07097 0.00000 0.02752 0.00000 C129 1 0.130109 0.500000 0.367569 10.23000 0.07810 0.07936 = 0.06982 0.00000 0.02229 0.00000 PART 4 YB1 5 0.235953 0.500000 0.106556 10.09000 0.04528 0.07266 = 0.02365 0.00000 0.01600 0.00000 PART -6 YB2 5 0.228968 0.385723 0.173509 10.12000 0.08811 0.02673 = 0.04415 -0.00960 0.00156 0.02347 PART -5 YB3 5 0.197569 0.377377 0.184180 10.11000 0.05329 0.01365 = 0.04866 -0.00308 -0.00001 0.00118 PART -7 YB4 5 0.187165 0.388997 0.146711 10.08000 0.07263 0.02439 = 0.06084 -0.01823 -0.01398 0.00453 PART 5 YB5 5 0.265132 0.500000 0.139519 10.04000 0.04269 0.16869 = 0.05338 0.00000 0.02526 0.00000 PART 6 YB6 5 0.204425 0.500000 0.093171 10.02000 0.08351 0.12251 = 0.03760 0.00000 0.01805 0.00000 PART -8 YB7 5 0.191879 0.413947 0.118440 10.02000 0.07013 0.04217 = 0.05165 -0.01560 0.00805 -0.00459 PART -4 YB8 5 0.170086 0.395193 0.207259 10.02000 0.07968 0.05193 = 0.08531 0.00997 0.01096 -0.00665 PART 0 NI1 4 0.018974 0.500000 0.418570 10.50000 0.01323 0.01370 = 0.02018 0.00000 -0.00083 0.00000 N1 3 -0.036405 0.500000 0.343163 10.50000 0.01707 0.01515 = 0.02198 0.00000 -0.00070 0.00000 N2 3 0.020341 0.629356 0.417149 11.00000 0.01549 0.01689 = 0.02219 -0.00048 0.00081 -0.00012 N3 3 0.076046 0.500000 0.491750 10.50000 0.01517 0.01875 = 0.02198 0.00000 -0.00031 0.00000 C130 1 -0.096159 0.544644 0.253337 11.00000 0.02274 0.02298 = 0.02587 0.00025 -0.00564 0.00140 C131 1 -0.059394 0.571824 0.309514 11.00000 0.01867 0.01950 = 0.02383 0.00138 -0.00190 0.00200 C132 1 -0.047847 0.658679 0.324713 11.00000 0.02211 0.01643 = 0.02595 0.00119 -0.00020 0.00320 AFIX 43 H132 2 -0.067248 0.702860 0.299193 11.00000 -1.20000 AFIX 0 C133 1 -0.009944 0.685511 0.374582 11.00000 0.01912 0.01516 = 0.02592 0.00086 0.00211 0.00039 C134 1 0.003807 0.776820 0.387645 11.00000 0.02277 0.01513 = 0.03398 0.00048 0.00341 0.00020 C135 1 0.043008 0.776690 0.439486 11.00000 0.02022 0.01674 = 0.03445 -0.00185 0.00527 -0.00201 C136 1 0.052521 0.685216 0.456894 11.00000 0.01660 0.01739 = 0.02642 -0.00216 0.00357 -0.00228 C137 1 0.090584 0.658446 0.506722 11.00000 0.01594 0.02150 = 0.02640 -0.00428 0.00032 -0.00316 AFIX 43 H137 2 0.110135 0.702608 0.532078 11.00000 -1.20000 AFIX 0 C138 1 0.101930 0.571784 0.521898 11.00000 0.01310 0.02489 = 0.02387 -0.00186 -0.00013 -0.00168 C139 1 0.144633 0.545005 0.570743 11.00000 0.01567 0.03068 = 0.02529 -0.00192 -0.00238 -0.00239 C140 1 -0.124850 0.606960 0.204170 11.00000 0.03214 0.02756 = 0.03102 0.00191 -0.01089 0.00639 AFIX 23 H14A 2 -0.139824 0.655862 0.229488 11.00000 -1.20000 H14B 2 -0.154826 0.575473 0.179270 11.00000 -1.20000 AFIX 0 C141 1 -0.088828 0.645427 0.153222 11.00000 0.05424 0.03188 = 0.02610 0.00382 -0.00177 0.01195 AFIX 137 H14C 2 -0.060535 0.680393 0.177289 11.00000 -1.50000 H14D 2 -0.109898 0.683149 0.120997 11.00000 -1.50000 H14E 2 -0.073054 0.597295 0.128856 11.00000 -1.50000 AFIX 0 C142 1 -0.020069 0.853289 0.347948 11.00000 0.03344 0.01584 = 0.04620 0.00318 -0.00026 0.00248 AFIX 23 H14F 2 -0.013241 0.907920 0.374570 11.00000 -1.20000 H14G 2 -0.059041 0.845006 0.341047 11.00000 -1.20000 AFIX 0 C143 1 0.001788 0.864700 0.279052 11.00000 0.04663 0.02730 = 0.05018 0.01271 0.00605 0.00036 AFIX 137 H14H 2 0.040200 0.874967 0.285458 11.00000 -1.50000 H14I 2 -0.015547 0.915191 0.255541 11.00000 -1.50000 H14J 2 -0.005296 0.811248 0.252044 11.00000 -1.50000 AFIX 0 C144 1 0.072806 0.853193 0.472374 11.00000 0.02514 0.01930 = 0.04834 -0.00660 0.00323 -0.00656 AFIX 23 H14K 2 0.077059 0.843731 0.521857 11.00000 -1.20000 H14L 2 0.051707 0.907629 0.463563 11.00000 -1.20000 AFIX 0 C145 1 0.127753 0.865819 0.446734 11.00000 0.03165 0.03031 = 0.05902 -0.00209 0.00698 -0.01343 AFIX 137 H14M 2 0.148357 0.811330 0.453672 11.00000 -1.50000 H14N 2 0.146362 0.914042 0.471674 11.00000 -1.50000 H14O 2 0.123679 0.880159 0.398460 11.00000 -1.50000 AFIX 0 C146 1 0.182926 0.606703 0.608622 11.00000 0.02067 0.03853 = 0.03528 -0.00703 -0.00677 -0.00519 AFIX 23 H14P 2 0.198933 0.577100 0.649931 11.00000 -1.20000 H14Q 2 0.163513 0.659346 0.622654 11.00000 -1.20000 AFIX 0 C147 1 0.227178 0.635650 0.565225 11.00000 0.02515 0.06710 = 0.05642 -0.02199 0.00419 -0.01928 AFIX 137 H14R 2 0.246197 0.583584 0.550856 11.00000 -1.50000 H14S 2 0.252039 0.674445 0.591774 11.00000 -1.50000 H14T 2 0.211547 0.667398 0.525343 11.00000 -1.50000 AFIX 0 C148 1 0.157615 0.000000 0.147919 10.50000 0.06456 0.15319 = 0.03241 0.00000 -0.00746 0.00000 AFIX 43 H148 2 0.145361 0.000000 0.101315 10.50000 -1.20000 AFIX 0 C149 1 0.121328 0.000000 0.195708 10.50000 0.04055 0.13564 = 0.05723 0.00000 -0.00711 0.00000 AFIX 43 H149 2 0.084313 0.000000 0.182150 10.50000 -1.20000 AFIX 0 C150 1 0.139069 0.000000 0.263395 10.50000 0.04146 0.04377 = 0.04383 0.00000 0.00964 0.00000 AFIX 43 H150 2 0.114119 0.000000 0.296468 10.50000 -1.20000 AFIX 0 C151 1 0.191719 0.000000 0.283039 10.50000 0.04697 0.04871 = 0.03100 0.00000 -0.00275 0.00000 AFIX 43 H151 2 0.203816 0.000000 0.329692 10.50000 -1.20000 AFIX 0 C152 1 0.228217 0.000000 0.233968 10.50000 0.03965 0.04959 = 0.03923 0.00000 0.00379 0.00000 AFIX 43 H152 2 0.265207 0.000000 0.247678 10.50000 -1.20000 AFIX 0 C153 1 0.211485 0.000000 0.166724 10.50000 0.05410 0.06408 = 0.03093 0.00000 0.00846 0.00000 AFIX 43 H153 2 0.236404 0.000000 0.133612 10.50000 -1.20000 PART -2 AFIX 6 C168 1 0.474509 0.358320 -0.045336 10.27000 0.08365 C169 1 0.449639 0.349865 0.014246 10.27000 0.05057 C170 1 0.478789 0.361392 0.076557 10.27000 0.05641 C171 1 0.532809 0.381375 0.079288 10.27000 0.05991 C172 1 0.557679 0.389830 0.019707 10.27000 0.06649 C173 1 0.528529 0.378304 -0.042605 10.27000 0.06567 H168 2 0.451819 0.349349 -0.093838 10.27000 -1.20000 H169 2 0.407591 0.334311 0.012120 10.27000 -1.20000 H170 2 0.459430 0.354811 0.122933 10.27000 -1.20000 H171 2 0.555498 0.390347 0.127790 10.27000 -1.20000 H172 2 0.599727 0.405385 0.021833 10.27000 -1.20000 H173 2 0.547887 0.384886 -0.088981 10.27000 -1.20000 PART -3 AFIX 6 C174 1 0.520796 0.276832 -0.027677 10.23000 0.07722 C175 1 0.526277 0.341445 -0.076484 10.23000 0.05142 C176 1 0.499831 0.421757 -0.072792 10.23000 0.12350 C177 1 0.467908 0.437442 -0.020281 10.23000 0.13570 C178 1 0.462441 0.372815 0.028530 10.23000 0.13446 C179 1 0.488886 0.292516 0.024834 10.23000 0.05405 H174 2 0.541381 0.214317 -0.030553 10.23000 -1.20000 H175 2 0.551123 0.329240 -0.117360 10.23000 -1.20000 H176 2 0.504093 0.472056 -0.110791 10.23000 -1.20000 H177 2 0.447328 0.499956 -0.017403 10.23000 -1.20000 H178 2 0.437593 0.385027 0.069404 10.23000 -1.20000 H179 2 0.484614 0.242213 0.062826 10.23000 -1.20000 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM Yb@C2v(9)-C82/NiOEP/2(benzene) REM R1 = 0.0857 for 9654 Fo > 4sig(Fo) and 0.0945 for all 10980 data REM 1421 parameters refined using 1533 restraints END WGHT 0.1132 52.9111 REM Highest difference peak 1.587, deepest hole -1.151, 1-sigma level 0.109 Q1 1 0.2413 0.3757 0.3766 11.00000 0.05 1.59 Q2 1 0.0950 0.2947 0.1535 11.00000 0.05 1.32 Q3 1 0.0593 0.3639 0.1603 11.00000 0.05 1.30 Q4 1 0.0326 0.5000 0.1449 10.50000 0.05 1.14 Q5 1 0.0625 0.3702 0.2383 11.00000 0.05 1.04 Q6 1 0.1357 0.4248 0.3641 11.00000 0.05 0.99 Q7 1 0.1689 0.2794 0.0562 11.00000 0.05 0.95 Q8 1 0.1157 0.4147 0.3432 11.00000 0.05 0.93 Q9 1 0.1903 0.5000 0.3905 10.50000 0.05 0.93 Q10 1 0.2004 0.3204 0.3513 11.00000 0.05 0.92 Q11 1 0.2092 0.2237 0.1688 11.00000 0.05 0.90 Q12 1 0.2947 0.5000 0.0275 10.50000 0.05 0.84 Q13 1 0.0407 0.4738 0.2193 11.00000 0.05 0.82 Q14 1 0.1737 0.2329 0.2438 11.00000 0.05 0.81 Q15 1 0.4623 0.3249 0.0420 11.00000 0.05 0.79 Q16 1 0.3654 0.5000 0.2208 10.50000 0.05 0.77 Q17 1 0.2111 0.2565 0.2999 11.00000 0.05 0.73 Q18 1 0.1978 0.5000 -0.0211 10.50000 0.05 0.70 Q19 1 0.2213 0.4585 0.1081 11.00000 0.05 0.65 Q20 1 0.2324 0.4578 0.3955 11.00000 0.05 0.65 Q21 1 0.2681 0.2389 0.2121 11.00000 0.05 0.64 Q22 1 0.3310 0.3646 0.1185 11.00000 0.05 0.63 Q23 1 0.2981 0.2789 0.2033 11.00000 0.05 0.61 Q24 1 0.2530 0.4389 0.1468 11.00000 0.05 0.57 Q25 1 0.3579 0.5000 0.1424 10.50000 0.05 0.55 Q26 1 0.0820 0.5000 0.0256 10.50000 0.05 0.55 Q27 1 0.1822 0.2403 0.1056 11.00000 0.05 0.53 Q28 1 0.1381 0.2784 0.2648 11.00000 0.05 0.50 Q29 1 0.2794 0.3548 0.3502 11.00000 0.05 0.50 Q30 1 0.0572 0.4729 0.2662 11.00000 0.05 0.50 Q31 1 0.0780 0.4129 0.0506 11.00000 0.05 0.48 Q32 1 0.4339 0.3961 -0.0477 11.00000 0.05 0.48 Q33 1 0.2187 0.3930 0.0094 11.00000 0.05 0.45 Q34 1 -0.0164 0.5000 0.4269 10.50000 0.05 0.45 Q35 1 0.2727 0.2623 0.2700 11.00000 0.05 0.43 Q36 1 0.3444 0.3517 0.2116 11.00000 0.05 0.42 Q37 1 0.3283 0.3835 0.3182 11.00000 0.05 0.42 Q38 1 0.5081 0.3467 -0.0934 11.00000 0.05 0.42 Q39 1 0.3264 0.5000 0.3483 10.50000 0.05 0.41 Q40 1 0.0158 0.5000 0.4621 10.50000 0.05 0.40 Q41 1 0.2726 0.4064 0.0163 11.00000 0.05 0.38 Q42 1 0.5049 0.3217 0.0320 11.00000 0.05 0.38 Q43 1 0.2183 0.4765 0.2893 11.00000 0.05 0.38 Q44 1 -0.0490 0.6185 0.3192 11.00000 0.05 0.37 Q45 1 0.0863 0.3500 0.0543 11.00000 0.05 0.37 Q46 1 0.2711 0.4633 0.3980 11.00000 0.05 0.36 Q47 1 0.0719 0.6693 0.4794 11.00000 0.05 0.36 Q48 1 0.1579 0.4840 -0.0207 11.00000 0.05 0.36 Q49 1 0.1401 0.5000 0.5824 10.50000 0.05 0.36 Q50 1 0.1564 0.3071 0.3025 11.00000 0.05 0.36 ; _[local]_cod_data_source_file ja308706d_si_004.cif _[local]_cod_data_source_block ybc82iii _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_original_cell_volume 7584(2) _cod_database_code 4118890 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 C1 C 0.2609(7) 0.3574(13) 0.0381(10) 0.064(4) Uani 0.27 1 d PDU A -1 C2 C 0.2099(7) 0.3218(13) 0.0340(11) 0.062(4) Uani 0.27 1 d PDU A -1 C3 C 0.1974(7) 0.2602(13) 0.0828(11) 0.064(4) Uani 0.27 1 d PDU A -1 C4 C 0.2391(8) 0.2423(15) 0.1373(10) 0.069(4) Uani 0.27 1 d PDU A -1 C5 C 0.2872(12) 0.288(2) 0.1475(10) 0.070(4) Uani 0.27 1 d PDU A -1 C6 C 0.3006(8) 0.3415(14) 0.0945(10) 0.067(4) Uani 0.27 1 d PDU A -1 C7 C 0.3336(10) 0.4196(11) 0.1074(10) 0.074(4) Uani 0.27 1 d PDU A -1 C8 C 0.3156(7) 0.4884(12) 0.0583(8) 0.067(3) Uani 0.27 1 d PDU A -1 C9 C 0.2733(8) 0.4462(11) 0.0153(13) 0.063(4) Uani 0.27 1 d PDU A -1 C10 C 0.2274(6) 0.4916(13) -0.0087(8) 0.061(3) Uani 0.27 1 d PDU A -1 C11 C 0.1757(7) 0.4648(10) -0.0190(10) 0.056(3) Uani 0.27 1 d PDU A -1 C12 C 0.1695(8) 0.3745(12) 0.0039(10) 0.057(4) Uani 0.27 1 d PDU A -1 C13 C 0.1157(8) 0.3727(13) 0.0238(11) 0.068(4) Uani 0.27 1 d PDU A -1 C14 C 0.1071(10) 0.3155(15) 0.0757(12) 0.077(4) Uani 0.27 1 d PDU A -1 C15 C 0.1441(8) 0.2561(15) 0.1047(10) 0.071(4) Uani 0.27 1 d PDU A -1 C16 C 0.1504(6) 0.2328(14) 0.1771(10) 0.064(4) Uani 0.27 1 d PDU A -1 C17 C 0.2072(6) 0.2246(12) 0.1934(7) 0.053(3) Uani 0.27 1 d PDU A -1 C18 C 0.2281(7) 0.2500(12) 0.2581(8) 0.051(3) Uani 0.27 1 d PDU A -1 C19 C 0.2784(6) 0.2879(12) 0.2712(8) 0.052(3) Uani 0.27 1 d PDU A -1 C20 C 0.3106(6) 0.3012(11) 0.2133(8) 0.064(3) Uani 0.27 1 d PDU A -1 C21 C 0.3445(9) 0.3804(11) 0.2280(9) 0.072(4) Uani 0.27 1 d PDU A -1 C22 C 0.3551(12) 0.4344(14) 0.1733(9) 0.078(4) Uani 0.27 1 d PDU A -1 C23 C 0.3634(10) 0.5344(13) 0.1877(10) 0.074(4) Uani 0.27 1 d PDU A -1 C24 C 0.3424(7) 0.6058(11) 0.1425(9) 0.065(4) Uani 0.27 1 d PDU A -1 C25 C 0.3192(8) 0.5754(12) 0.0807(9) 0.069(4) Uani 0.27 1 d PDU A -1 C26 C 0.2792(8) 0.6318(11) 0.0543(10) 0.064(4) Uani 0.27 1 d PDU A -1 C27 C 0.2390(7) 0.5899(13) 0.0076(9) 0.062(3) Uani 0.27 1 d PDU A -1 C28 C 0.1934(7) 0.6425(15) 0.0153(15) 0.062(4) Uani 0.27 1 d PDU A -1 C29 C 0.1423(7) 0.6084(9) 0.0044(8) 0.059(3) Uani 0.27 1 d PDU A -1 C30 C 0.1296(7) 0.5224(9) -0.0131(9) 0.060(4) Uani 0.27 1 d PDU A -1 C31 C 0.0934(8) 0.4621(11) 0.0151(8) 0.069(4) Uani 0.27 1 d PDU A -1 C32 C 0.0580(6) 0.4847(9) 0.0613(8) 0.077(4) Uani 0.27 1 d PDU A -1 C33 C 0.0442(9) 0.4292(11) 0.1127(9) 0.074(4) Uani 0.27 1 d PDU A -1 C34 C 0.0682(11) 0.3460(18) 0.1278(11) 0.082(4) Uani 0.27 1 d PDU A -1 C35 C 0.0702(8) 0.3184(14) 0.1981(10) 0.085(4) Uani 0.27 1 d PDU A -1 C36 C 0.1176(9) 0.2735(19) 0.2201(8) 0.064(4) Uani 0.27 1 d PDU A -1 C37 C 0.1341(6) 0.2953(11) 0.2857(7) 0.053(3) Uani 0.27 1 d PDU A -1 C38 C 0.1886(6) 0.2781(15) 0.3088(10) 0.049(3) Uani 0.27 1 d PDU A -1 C39 C 0.2067(5) 0.3441(7) 0.3559(5) 0.031(2) Uani 0.27 1 d PDU A -1 C40 C 0.2582(5) 0.3809(7) 0.3643(7) 0.043(3) Uani 0.27 1 d PDU A -1 C41 C 0.2958(6) 0.3561(11) 0.3214(10) 0.061(4) Uani 0.27 1 d PDU A -1 C42 C 0.3367(7) 0.4125(9) 0.2971(9) 0.069(4) Uani 0.27 1 d PDU A -1 C43 C 0.3437(5) 0.5022(9) 0.3059(7) 0.074(3) Uani 0.27 1 d PDU A -1 C44 C 0.3559(7) 0.5602(10) 0.2553(8) 0.066(4) Uani 0.27 1 d PDU A -1 C45 C 0.3316(9) 0.6475(13) 0.2520(9) 0.067(4) Uani 0.27 1 d PDU A -1 C46 C 0.3237(8) 0.6777(14) 0.1822(9) 0.067(4) Uani 0.27 1 d PDU A -1 C47 C 0.2812(9) 0.7314(18) 0.1574(8) 0.062(4) Uani 0.27 1 d PDU A -1 C48 C 0.2620(6) 0.7080(11) 0.0920(7) 0.051(3) Uani 0.27 1 d PDU A -1 C49 C 0.2063(6) 0.7127(16) 0.0656(10) 0.061(4) Uani 0.27 1 d PDU A -1 C50 C 0.1678(6) 0.7430(13) 0.1062(7) 0.065(4) Uani 0.27 1 d PDU A -1 C51 C 0.1147(7) 0.7036(13) 0.0900(6) 0.064(4) Uani 0.27 1 d PDU A -1 C52 C 0.1019(6) 0.6353(11) 0.0446(6) 0.067(4) Uani 0.27 1 d PDU A -1 C53 C 0.0657(10) 0.5755(11) 0.0722(8) 0.077(4) Uani 0.27 1 d PDU A -1 C54 C 0.0515(7) 0.6077(10) 0.1349(6) 0.079(4) Uani 0.27 1 d PDU A -1 C55 C 0.0400(10) 0.5530(13) 0.1937(7) 0.085(4) Uani 0.27 1 d PDU A -1 C56 C 0.0363(12) 0.4623(13) 0.1815(8) 0.083(4) Uani 0.27 1 d PDU A -1 C57 C 0.0589(9) 0.3990(11) 0.2338(10) 0.071(4) Uani 0.27 1 d PDU A -1 C58 C 0.0872(8) 0.4286(14) 0.2931(10) 0.071(4) Uani 0.27 1 d PDU A -1 C59 C 0.1251(7) 0.3742(9) 0.3268(8) 0.061(3) Uani 0.27 1 d PDU A -1 C60 C 0.1662(6) 0.4051(11) 0.3772(12) 0.052(4) Uani 0.27 1 d PDU A -1 C61 C 0.1737(4) 0.4932(9) 0.3880(5) 0.048(3) Uani 0.27 1 d PDU A -1 C62 C 0.2288(4) 0.5215(7) 0.3980(7) 0.056(3) Uani 0.27 1 d PDU A -1 C63 C 0.2723(4) 0.4716(6) 0.3803(7) 0.048(3) Uani 0.27 1 d PDU A -1 C64 C 0.3093(5) 0.5278(7) 0.3541(7) 0.059(3) Uani 0.27 1 d PDU A -1 C65 C 0.2905(5) 0.6151(8) 0.3512(8) 0.061(3) Uani 0.27 1 d PDU A -1 C66 C 0.2969(6) 0.6775(10) 0.2977(8) 0.058(4) Uani 0.27 1 d PDU A -1 C67 C 0.2580(7) 0.7409(11) 0.2710(6) 0.058(4) Uani 0.27 1 d PDU A -1 C68 C 0.2457(6) 0.7657(13) 0.2001(7) 0.058(3) Uani 0.27 1 d PDU A -1 C69 C 0.1904(5) 0.7725(12) 0.1728(8) 0.060(3) Uani 0.27 1 d PDU A -1 C70 C 0.1457(6) 0.7574(13) 0.2128(6) 0.070(4) Uani 0.27 1 d PDU A -1 C71 C 0.1078(5) 0.7252(8) 0.1590(6) 0.066(3) Uani 0.27 1 d PDU A -1 C72 C 0.0742(4) 0.6650(5) 0.1854(4) 0.080(2) Uani 0.27 1 d PDU A -1 C73 C 0.0862(7) 0.6571(13) 0.2584(6) 0.083(4) Uani 0.27 1 d PDU A -1 C74 C 0.0585(9) 0.5726(10) 0.2636(8) 0.077(4) Uani 0.27 1 d PDU A -1 C75 C 0.0849(9) 0.5155(13) 0.3138(12) 0.066(4) Uani 0.27 1 d PDU A -1 C76 C 0.1300(5) 0.5481(10) 0.3560(8) 0.064(3) Uani 0.27 1 d PDU A -1 C77 C 0.1536(6) 0.6328(11) 0.3538(10) 0.088(4) Uani 0.27 1 d PDU A -1 C78 C 0.2063(4) 0.6077(6) 0.3864(10) 0.087(4) Uani 0.27 1 d PDU A -1 C79 C 0.2403(3) 0.6611(4) 0.3577(4) 0.080(2) Uani 0.27 1 d PDU A -1 C80 C 0.2118(5) 0.7207(12) 0.3071(8) 0.070(4) Uani 0.27 1 d PDU A -1 C81 C 0.1621(5) 0.7357(11) 0.2761(7) 0.085(4) Uani 0.27 1 d PDU A -1 C82 C 0.1266(5) 0.6803(15) 0.3039(8) 0.093(4) Uani 0.27 1 d PDU A -1 C83 C 0.2576(7) 0.5466(9) 0.0021(8) 0.071(3) Uani 0.46 1 d PDU . 2 C84 C 0.2980(4) 0.5922(11) 0.0439(6) 0.067(3) Uani 0.46 1 d PDU . 2 C85 C 0.3391(6) 0.5463(9) 0.0854(8) 0.065(3) Uani 0.46 1 d PDU . 2 C86 C 0.1726(9) 0.5000 -0.0189(9) 0.062(4) Uani 0.46 2 d SPDU . 2 C87 C 0.2060(6) 0.5768(8) -0.0112(5) 0.063(3) Uani 0.46 1 d PDU . 2 C88 C 0.1863(6) 0.6576(9) 0.0187(8) 0.055(3) Uani 0.46 1 d PDU . 2 C89 C 0.2285(5) 0.7046(9) 0.0618(6) 0.055(2) Uani 0.46 1 d PDU . 2 C90 C 0.2835(5) 0.6760(10) 0.0760(7) 0.060(3) Uani 0.46 1 d PDU . 2 C91 C 0.3014(5) 0.7093(9) 0.1432(7) 0.056(3) Uani 0.46 1 d PDU . 2 C92 C 0.3397(4) 0.6533(7) 0.1836(7) 0.046(2) Uani 0.46 1 d PDU . 2 C93 C 0.3579(5) 0.5761(8) 0.1484(7) 0.055(3) Uani 0.46 1 d PDU . 2 C94 C 0.3708(6) 0.5000 0.1882(10) 0.049(3) Uani 0.46 2 d SPDU . 2 C95 C 0.1221(9) 0.5000 0.0024(9) 0.063(4) Uani 0.46 2 d SPDU . 2 C96 C 0.1008(5) 0.5805(7) 0.0293(6) 0.063(3) Uani 0.46 1 d PDU . 2 C97 C 0.1353(5) 0.6556(7) 0.0371(5) 0.058(3) Uani 0.46 1 d PDU . 2 C98 C 0.1257(4) 0.7111(8) 0.0954(6) 0.043(2) Uani 0.46 1 d PDU . 2 C99 C 0.1661(4) 0.7507(8) 0.1399(5) 0.058(2) Uani 0.46 1 d PDU . 2 C100 C 0.2170(4) 0.7521(7) 0.1199(7) 0.055(2) Uani 0.46 1 d PDU . 2 C101 C 0.2612(4) 0.7529(7) 0.1739(7) 0.051(2) Uani 0.46 1 d PDU . 2 C102 C 0.2554(4) 0.7458(8) 0.2419(6) 0.061(3) Uani 0.46 1 d PDU . 2 C103 C 0.2987(5) 0.7070(8) 0.2798(7) 0.056(3) Uani 0.46 1 d PDU . 2 C104 C 0.3408(5) 0.6569(9) 0.2522(8) 0.056(3) Uani 0.46 1 d PDU . 2 C105 C 0.3539(4) 0.5794(8) 0.2898(7) 0.054(2) Uani 0.46 1 d PDU . 2 C106 C 0.3678(4) 0.5000 0.2563(9) 0.051(3) Uani 0.46 2 d SPDU . 2 C107 C 0.0479(6) 0.5000 0.1122(10) 0.073(4) Uani 0.46 2 d SPDU . 2 C108 C 0.0634(6) 0.5823(8) 0.0808(7) 0.069(3) Uani 0.46 1 d PDU . 2 C109 C 0.0807(5) 0.6592(8) 0.1182(6) 0.070(3) Uani 0.46 1 d PDU . 2 C110 C 0.0742(4) 0.6650(5) 0.1854(4) 0.080(2) Uani 0.46 1 d PDU . 2 C111 C 0.1139(5) 0.7131(11) 0.2306(5) 0.064(3) Uani 0.46 1 d PDU . 2 C112 C 0.1621(4) 0.7501(9) 0.2123(5) 0.066(3) Uani 0.46 1 d PDU . 2 C113 C 0.2042(3) 0.7469(7) 0.2644(6) 0.060(3) Uani 0.46 1 d PDU . 2 C114 C 0.1947(4) 0.7036(8) 0.3246(6) 0.061(3) Uani 0.46 1 d PDU . 2 C115 C 0.2403(3) 0.6611(4) 0.3577(4) 0.080(2) Uani 0.46 1 d PDU . 2 C116 C 0.2909(4) 0.6591(7) 0.3401(6) 0.061(3) Uani 0.46 1 d PDU . 2 C117 C 0.3222(4) 0.5795(8) 0.3471(6) 0.056(2) Uani 0.46 1 d PDU . 2 C118 C 0.3025(7) 0.5000 0.3780(8) 0.061(4) Uani 0.46 2 d SPDU . 2 C119 C 0.0416(6) 0.5000 0.1799(10) 0.068(4) Uani 0.46 2 d SPDU . 2 C120 C 0.0515(6) 0.5831(9) 0.2128(8) 0.072(3) Uani 0.46 1 d PDU . 2 C121 C 0.0729(5) 0.5821(9) 0.2835(9) 0.070(3) Uani 0.46 1 d PDU . 2 C123 C 0.1032(3) 0.6629(7) 0.2891(5) 0.050(2) Uani 0.46 1 d PDU . 2 C124 C 0.1452(4) 0.6561(7) 0.3380(5) 0.048(2) Uani 0.46 1 d PDU . 2 C125 C 0.1643(6) 0.5766(8) 0.3752(8) 0.062(3) Uani 0.46 1 d PDU . 2 C126 C 0.2229(5) 0.5825(9) 0.3926(6) 0.072(3) Uani 0.46 1 d PDU . 2 C127 C 0.2522(7) 0.5000 0.4003(8) 0.063(4) Uani 0.46 2 d SPDU . 2 C128 C 0.0892(13) 0.5000 0.3177(16) 0.066(4) Uani 0.46 2 d SPDU . 2 C129 C 0.1301(7) 0.5000 0.3676(11) 0.075(4) Uani 0.46 2 d SPDU . 2 Yb1 Yb 0.23595(9) 0.5000 0.10656(8) 0.0464(4) Uani 0.09 1 d PU B 4 Yb2 Yb 0.22897(13) 0.38572(13) 0.17351(10) 0.0533(5) Uani 0.12 1 d PU C -6 Yb3 Yb 0.19757(12) 0.37738(11) 0.18418(15) 0.0388(4) Uani 0.11 1 d PU D -5 Yb4 Yb 0.18717(16) 0.3890(2) 0.1467(3) 0.0538(9) Uani 0.08 1 d PU E -7 Yb5 Yb 0.2651(2) 0.5000 0.1395(3) 0.087(2) Uani 0.04 1 d PU D 5 Yb6 Yb 0.2044(6) 0.5000 0.0932(5) 0.080(3) Uani 0.02 1 d PU C 6 Yb7 Yb 0.1919(7) 0.4139(11) 0.1184(9) 0.054(3) Uani 0.02 1 d PU F -8 Yb8 Yb 0.1701(8) 0.3952(11) 0.2073(10) 0.072(3) Uani 0.02 1 d PU B -4 Ni1 Ni 0.018974(19) 0.5000 0.41857(3) 0.01584(15) Uani 1 2 d S . . N1 N -0.03640(14) 0.5000 0.34316(18) 0.0182(6) Uani 1 2 d S . . N2 N 0.02034(9) 0.62936(17) 0.41715(12) 0.0182(5) Uani 1 1 d . . . N3 N 0.07605(14) 0.5000 0.49175(19) 0.0187(7) Uani 1 2 d S . . C130 C -0.09616(13) 0.5446(2) 0.25334(16) 0.0243(6) Uani 1 1 d . . . C131 C -0.05939(12) 0.5718(2) 0.30951(16) 0.0209(6) Uani 1 1 d . . . C132 C -0.04785(12) 0.6587(2) 0.32471(16) 0.0216(6) Uani 1 1 d . . . H132 H -0.0672 0.7029 0.2992 0.026 Uiso 1 1 calc R . . C133 C -0.00994(11) 0.6855(2) 0.37458(16) 0.0201(5) Uani 1 1 d . . . C134 C 0.00381(13) 0.7768(2) 0.38764(18) 0.0239(6) Uani 1 1 d . . . C135 C 0.04301(12) 0.7767(2) 0.43949(18) 0.0236(6) Uani 1 1 d . . . C136 C 0.05252(11) 0.6852(2) 0.45689(16) 0.0200(5) Uani 1 1 d . . . C137 C 0.09058(11) 0.6584(2) 0.50672(16) 0.0214(6) Uani 1 1 d . . . H137 H 0.1101 0.7026 0.5321 0.026 Uiso 1 1 calc R . . C138 C 0.10193(11) 0.5718(2) 0.52190(16) 0.0207(6) Uani 1 1 d . . . C139 C 0.14463(12) 0.5450(2) 0.57074(16) 0.0241(6) Uani 1 1 d . . . C140 C -0.12485(15) 0.6070(3) 0.20417(18) 0.0311(7) Uani 1 1 d . . . H14A H -0.1398 0.6559 0.2295 0.037 Uiso 1 1 calc R . . H14B H -0.1548 0.5755 0.1793 0.037 Uiso 1 1 calc R . . C141 C -0.08883(18) 0.6454(3) 0.15322(19) 0.0377(9) Uani 1 1 d . . . H14C H -0.0605 0.6804 0.1773 0.057 Uiso 1 1 calc R . . H14D H -0.1099 0.6831 0.1210 0.057 Uiso 1 1 calc R . . H14E H -0.0731 0.5973 0.1289 0.057 Uiso 1 1 calc R . . C142 C -0.02007(15) 0.8533(2) 0.3479(2) 0.0320(7) Uani 1 1 d . . . H14F H -0.0132 0.9079 0.3746 0.038 Uiso 1 1 calc R . . H14G H -0.0590 0.8450 0.3410 0.038 Uiso 1 1 calc R . . C143 C 0.00179(18) 0.8647(3) 0.2791(2) 0.0413(9) Uani 1 1 d . . . H14H H 0.0402 0.8750 0.2855 0.062 Uiso 1 1 calc R . . H14I H -0.0155 0.9152 0.2555 0.062 Uiso 1 1 calc R . . H14J H -0.0053 0.8112 0.2520 0.062 Uiso 1 1 calc R . . C144 C 0.07281(14) 0.8532(2) 0.4724(2) 0.0309(7) Uani 1 1 d . . . H14K H 0.0771 0.8437 0.5219 0.037 Uiso 1 1 calc R . . H14L H 0.0517 0.9076 0.4636 0.037 Uiso 1 1 calc R . . C145 C 0.12775(16) 0.8658(3) 0.4467(2) 0.0402(9) Uani 1 1 d . . . H14M H 0.1484 0.8113 0.4537 0.060 Uiso 1 1 calc R . . H14N H 0.1464 0.9140 0.4717 0.060 Uiso 1 1 calc R . . H14O H 0.1237 0.8802 0.3985 0.060 Uiso 1 1 calc R . . C146 C 0.18293(13) 0.6067(3) 0.60862(19) 0.0320(7) Uani 1 1 d . . . H14P H 0.1989 0.5771 0.6499 0.038 Uiso 1 1 calc R . . H14Q H 0.1635 0.6593 0.6227 0.038 Uiso 1 1 calc R . . C147 C 0.22718(16) 0.6356(4) 0.5652(3) 0.0495(12) Uani 1 1 d . . . H14R H 0.2462 0.5836 0.5509 0.074 Uiso 1 1 calc R . . H14S H 0.2520 0.6744 0.5918 0.074 Uiso 1 1 calc R . . H14T H 0.2115 0.6674 0.5253 0.074 Uiso 1 1 calc R . . C148 C 0.1576(4) 0.0000 0.1479(4) 0.084(4) Uani 1 2 d S . . H148 H 0.1454 0.0000 0.1013 0.101 Uiso 1 2 calc SR . . C149 C 0.1213(3) 0.0000 0.1957(5) 0.078(3) Uani 1 2 d S . . H149 H 0.0843 0.0000 0.1821 0.094 Uiso 1 2 calc SR . . C150 C 0.1391(3) 0.0000 0.2634(3) 0.0427(13) Uani 1 2 d S . . H150 H 0.1141 0.0000 0.2965 0.051 Uiso 1 2 calc SR . . C151 C 0.1917(3) 0.0000 0.2830(3) 0.0426(13) Uani 1 2 d S . . H151 H 0.2038 0.0000 0.3297 0.051 Uiso 1 2 calc SR . . C152 C 0.2282(3) 0.0000 0.2340(3) 0.0428(13) Uani 1 2 d S . . H152 H 0.2652 0.0000 0.2477 0.051 Uiso 1 2 calc SR . . C153 C 0.2115(3) 0.0000 0.1667(3) 0.0494(16) Uani 1 2 d S . . H153 H 0.2364 0.0000 0.1336 0.059 Uiso 1 2 calc SR . . C168 C 0.4745(6) 0.3583(13) -0.0453(5) 0.084(8) Uiso 0.27 1 d PG G -2 C169 C 0.4496(5) 0.3499(12) 0.0142(7) 0.051(4) Uiso 0.27 1 d PG G -2 C170 C 0.4788(6) 0.3614(13) 0.0766(6) 0.056(7) Uiso 0.27 1 d PG G -2 C171 C 0.5328(6) 0.3814(12) 0.0793(6) 0.060(5) Uiso 0.27 1 d PG G -2 C172 C 0.5577(5) 0.3898(12) 0.0197(8) 0.066(6) Uiso 0.27 1 d PG G -2 C173 C 0.5285(7) 0.3783(14) -0.0426(6) 0.066(7) Uiso 0.27 1 d PG G -2 H168 H 0.4518 0.3493 -0.0938 0.079 Uiso 0.27 1 d PG G -2 H169 H 0.4076 0.3343 0.0121 0.079 Uiso 0.27 1 d PG G -2 H170 H 0.4594 0.3548 0.1229 0.079 Uiso 0.27 1 d PG G -2 H171 H 0.5555 0.3903 0.1278 0.079 Uiso 0.27 1 d PG G -2 H172 H 0.5997 0.4054 0.0218 0.079 Uiso 0.27 1 d PG G -2 H173 H 0.5479 0.3849 -0.0890 0.079 Uiso 0.27 1 d PG G -2 C174 C 0.5208(11) 0.2768(12) -0.0277(12) 0.077(10) Uiso 0.23 1 d PG H -3 C175 C 0.5263(9) 0.3414(17) -0.0765(10) 0.051(6) Uiso 0.23 1 d PG H -3 C176 C 0.4998(12) 0.4218(16) -0.0728(12) 0.124(16) Uiso 0.23 1 d PG H -3 C177 C 0.4679(12) 0.4374(15) -0.0203(15) 0.136(18) Uiso 0.23 1 d PG H -3 C178 C 0.4624(11) 0.3728(18) 0.0285(12) 0.13(3) Uiso 0.23 1 d PG H -3 C179 C 0.4889(11) 0.2925(14) 0.0248(11) 0.054(6) Uiso 0.23 1 d PG H -3 H174 H 0.5414 0.2143 -0.0306 0.065 Uiso 0.23 1 d PG H -3 H175 H 0.5511 0.3292 -0.1174 0.065 Uiso 0.23 1 d PG H -3 H176 H 0.5041 0.4721 -0.1108 0.065 Uiso 0.23 1 d PG H -3 H177 H 0.4473 0.5000 -0.0174 0.065 Uiso 0.23 1 d PG H -3 H178 H 0.4376 0.3850 0.0694 0.065 Uiso 0.23 1 d PG H -3 H179 H 0.4846 0.2422 0.0628 0.065 Uiso 0.23 1 d PG H -3 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 C1 0.072(7) 0.065(7) 0.057(7) -0.022(6) 0.019(6) 0.016(7) C2 0.080(8) 0.052(7) 0.054(7) -0.026(6) 0.012(7) 0.005(7) C3 0.088(8) 0.032(6) 0.071(7) -0.028(6) 0.006(7) -0.004(6) C4 0.085(8) 0.039(6) 0.081(7) -0.012(6) 0.001(7) 0.016(7) C5 0.072(8) 0.064(8) 0.076(7) -0.007(7) 0.018(7) 0.034(7) C6 0.064(7) 0.074(8) 0.065(7) -0.010(7) 0.025(6) 0.027(7) C7 0.060(7) 0.092(8) 0.074(8) -0.002(7) 0.024(7) 0.019(7) C8 0.065(6) 0.075(8) 0.065(7) 0.000(7) 0.039(5) 0.006(7) C9 0.075(7) 0.069(7) 0.048(7) -0.003(7) 0.023(6) 0.010(7) C10 0.096(7) 0.053(7) 0.035(5) 0.000(7) 0.018(5) -0.001(7) C11 0.093(7) 0.048(7) 0.027(6) -0.011(6) -0.001(6) 0.003(7) C12 0.079(8) 0.054(7) 0.037(6) -0.022(6) -0.003(7) 0.000(7) C13 0.077(8) 0.065(8) 0.056(7) -0.030(7) -0.018(7) -0.007(7) C14 0.079(8) 0.067(8) 0.084(8) -0.020(7) -0.005(7) -0.026(7) C15 0.083(8) 0.046(7) 0.084(8) -0.011(7) 0.000(7) -0.024(7) C16 0.072(7) 0.035(6) 0.083(7) 0.012(6) 0.002(7) -0.016(6) C17 0.061(7) 0.018(5) 0.078(7) 0.007(6) -0.005(6) 0.012(6) C18 0.052(7) 0.034(6) 0.064(7) 0.016(6) 0.000(6) 0.013(6) C19 0.045(7) 0.051(7) 0.059(7) 0.013(6) -0.002(6) 0.041(6) C20 0.061(7) 0.063(7) 0.068(7) 0.008(6) 0.010(6) 0.049(6) C21 0.049(7) 0.082(8) 0.083(8) 0.017(7) 0.002(7) 0.037(7) C22 0.052(7) 0.095(8) 0.088(8) -0.002(8) 0.014(7) 0.016(7) C23 0.036(6) 0.090(9) 0.095(8) -0.009(8) 0.011(6) -0.006(7) C24 0.039(7) 0.083(8) 0.076(7) -0.003(7) 0.026(6) -0.026(6) C25 0.062(7) 0.081(8) 0.067(7) 0.008(7) 0.032(7) -0.011(7) C26 0.076(8) 0.066(7) 0.055(7) 0.020(7) 0.027(7) -0.012(7) C27 0.099(8) 0.051(7) 0.040(6) 0.018(6) 0.024(6) -0.012(7) C28 0.100(8) 0.049(7) 0.038(7) 0.012(7) 0.012(7) -0.004(7) C29 0.098(8) 0.048(7) 0.030(6) 0.009(6) -0.008(6) 0.011(7) C30 0.094(8) 0.052(7) 0.031(6) 0.005(5) -0.016(6) 0.004(6) C31 0.080(8) 0.070(7) 0.050(7) -0.005(6) -0.031(6) -0.003(7) C32 0.069(7) 0.070(8) 0.085(7) -0.006(7) -0.039(6) -0.001(7) C33 0.046(7) 0.073(8) 0.097(8) 0.002(7) -0.025(7) -0.008(7) C34 0.063(8) 0.071(8) 0.109(8) 0.002(7) -0.010(7) -0.031(7) C35 0.063(7) 0.081(8) 0.111(8) 0.009(7) 0.008(7) -0.021(7) C36 0.065(7) 0.049(7) 0.079(7) 0.026(7) 0.010(7) -0.019(7) C37 0.059(6) 0.043(6) 0.059(6) 0.027(6) 0.019(6) -0.004(6) C38 0.059(7) 0.038(6) 0.048(6) 0.020(6) -0.002(6) -0.010(6) C39 0.047(5) 0.034(5) 0.013(4) 0.011(4) 0.012(4) 0.014(5) C40 0.043(3) 0.042(3) 0.042(3) 0.0003(11) 0.0014(11) 0.0007(11) C41 0.056(6) 0.058(7) 0.065(7) 0.013(7) -0.022(6) 0.024(6) C42 0.043(7) 0.081(7) 0.077(7) 0.009(7) -0.028(6) 0.026(6) C43 0.048(5) 0.092(7) 0.075(6) -0.005(8) -0.027(5) -0.001(8) C44 0.030(6) 0.088(8) 0.076(7) -0.014(7) -0.018(6) -0.019(6) C45 0.052(7) 0.075(8) 0.070(7) -0.024(7) -0.013(7) -0.035(7) C46 0.057(7) 0.070(8) 0.074(7) -0.003(7) 0.008(7) -0.034(7) C47 0.072(8) 0.049(7) 0.066(7) 0.004(6) 0.012(7) -0.026(7) C48 0.064(7) 0.046(6) 0.046(6) 0.016(5) 0.028(6) -0.019(6) C49 0.095(8) 0.042(7) 0.046(7) 0.011(6) 0.016(7) -0.006(7) C50 0.097(8) 0.037(6) 0.059(7) 0.007(6) 0.000(7) 0.024(7) C51 0.085(8) 0.048(7) 0.058(7) 0.006(7) 0.003(7) 0.034(7) C52 0.088(8) 0.058(7) 0.052(7) 0.008(6) -0.012(7) 0.024(7) C53 0.070(8) 0.067(8) 0.088(8) 0.001(7) -0.025(7) 0.020(7) C54 0.054(7) 0.081(7) 0.101(7) 0.021(7) 0.004(7) 0.035(7) C55 0.052(7) 0.099(8) 0.106(8) 0.001(8) 0.016(7) 0.031(8) C56 0.044(7) 0.091(8) 0.116(8) 0.002(8) 0.009(7) 0.010(8) C57 0.033(6) 0.095(8) 0.091(8) 0.001(7) 0.035(7) -0.002(7) C58 0.042(7) 0.094(8) 0.084(7) 0.022(7) 0.044(6) 0.006(6) C59 0.054(7) 0.073(7) 0.059(7) 0.031(6) 0.024(6) -0.008(6) C60 0.059(6) 0.059(7) 0.039(6) 0.016(6) 0.011(6) 0.000(6) C61 0.045(5) 0.077(7) 0.025(4) 0.003(7) 0.013(4) 0.018(7) C62 0.057(6) 0.083(8) 0.026(5) -0.003(6) -0.006(5) 0.012(6) C63 0.047(6) 0.064(7) 0.031(5) -0.004(5) -0.015(5) 0.010(5) C64 0.054(6) 0.078(7) 0.038(6) -0.012(6) -0.026(5) -0.010(6) C65 0.065(7) 0.077(7) 0.037(6) -0.029(6) -0.014(6) -0.020(7) C66 0.061(7) 0.063(8) 0.047(6) -0.031(6) -0.013(6) -0.025(7) C67 0.081(8) 0.042(7) 0.048(6) -0.028(6) -0.012(6) -0.016(7) C68 0.093(8) 0.029(6) 0.051(7) 0.002(6) 0.007(7) -0.018(6) C69 0.096(8) 0.024(6) 0.057(7) -0.001(6) -0.009(7) 0.010(7) C70 0.095(8) 0.046(7) 0.068(7) -0.016(6) 0.007(7) 0.040(7) C71 0.077(7) 0.055(6) 0.066(7) 0.002(6) 0.009(6) 0.052(6) C72 0.068(4) 0.077(4) 0.098(4) 0.001(4) 0.029(4) 0.041(3) C73 0.079(7) 0.093(8) 0.082(7) -0.005(7) 0.033(7) 0.041(7) C74 0.052(7) 0.105(8) 0.077(8) 0.005(8) 0.021(7) 0.035(7) C75 0.042(6) 0.100(8) 0.063(7) 0.010(7) 0.037(6) 0.030(7) C76 0.058(6) 0.101(8) 0.040(6) 0.007(6) 0.038(5) 0.021(7) C77 0.090(8) 0.111(8) 0.065(7) -0.014(8) 0.015(7) 0.027(8) C78 0.086(7) 0.108(8) 0.067(7) -0.025(7) 0.000(7) 0.017(7) C79 0.075(4) 0.090(4) 0.073(4) -0.052(4) -0.006(3) -0.001(4) C80 0.075(7) 0.069(7) 0.065(7) -0.049(6) -0.005(7) 0.005(7) C81 0.100(8) 0.071(7) 0.082(7) -0.042(7) 0.004(7) 0.026(7) C82 0.098(8) 0.099(8) 0.084(8) -0.023(8) 0.018(8) 0.028(8) C83 0.112(8) 0.067(7) 0.036(5) 0.011(5) 0.025(6) -0.006(6) C84 0.089(6) 0.064(6) 0.054(5) 0.024(5) 0.041(5) -0.004(5) C85 0.059(6) 0.068(6) 0.076(6) 0.007(6) 0.044(5) 0.000(5) C86 0.120(9) 0.048(7) 0.015(5) 0.000 -0.021(6) 0.000 C87 0.114(7) 0.054(5) 0.020(3) 0.016(4) 0.005(4) -0.004(5) C88 0.096(6) 0.037(5) 0.032(5) 0.017(4) 0.001(5) -0.009(5) C89 0.076(6) 0.038(5) 0.051(5) 0.013(4) 0.009(5) -0.019(5) C90 0.079(6) 0.045(5) 0.058(5) 0.022(4) 0.020(5) -0.018(5) C91 0.047(5) 0.033(4) 0.088(6) 0.016(4) 0.012(5) -0.023(4) C92 0.019(3) 0.030(4) 0.090(6) 0.002(4) 0.009(4) -0.016(3) C93 0.034(4) 0.055(5) 0.081(6) 0.008(5) 0.033(5) -0.008(4) C94 0.016(5) 0.038(6) 0.097(8) 0.000 0.024(5) 0.000 C95 0.106(8) 0.040(7) 0.035(7) 0.000 -0.046(6) 0.000 C96 0.085(6) 0.028(4) 0.064(5) 0.007(4) -0.054(5) -0.003(4) C97 0.085(6) 0.037(4) 0.045(5) 0.017(4) -0.028(5) -0.004(5) C98 0.032(4) 0.031(4) 0.062(5) 0.010(4) -0.013(4) -0.002(3) C99 0.053(5) 0.041(5) 0.076(6) -0.004(5) -0.018(5) 0.010(4) C100 0.047(5) 0.030(4) 0.084(6) 0.011(4) -0.005(5) -0.005(4) C101 0.035(4) 0.020(4) 0.097(6) -0.001(5) 0.005(5) -0.010(3) C102 0.047(5) 0.035(4) 0.101(7) -0.025(5) 0.000(5) -0.003(4) C103 0.040(5) 0.039(5) 0.089(6) -0.026(5) -0.004(5) -0.026(4) C104 0.026(4) 0.045(5) 0.094(6) -0.011(5) -0.009(4) -0.024(4) C105 0.019(4) 0.060(5) 0.081(6) -0.013(5) -0.014(4) -0.014(4) C106 0.008(4) 0.051(6) 0.096(8) 0.000 0.006(5) 0.000 C107 0.032(5) 0.054(7) 0.124(9) 0.000 -0.045(6) 0.000 C108 0.050(5) 0.041(5) 0.106(7) -0.003(5) -0.053(5) 0.010(4) C109 0.053(6) 0.054(5) 0.100(6) 0.012(5) -0.002(5) 0.022(5) C110 0.068(4) 0.077(4) 0.098(4) 0.001(4) 0.029(4) 0.041(3) C111 0.060(5) 0.064(6) 0.071(6) -0.013(5) 0.023(5) 0.032(5) C112 0.063(5) 0.049(5) 0.087(6) -0.004(5) 0.014(5) 0.035(5) C113 0.051(5) 0.036(4) 0.095(6) -0.025(5) 0.018(5) 0.010(4) C114 0.042(4) 0.058(6) 0.083(6) -0.056(5) 0.008(5) 0.012(4) C115 0.075(4) 0.090(4) 0.073(4) -0.052(4) -0.006(3) -0.001(4) C116 0.052(5) 0.056(5) 0.071(6) -0.047(5) -0.016(5) -0.001(4) C117 0.036(4) 0.071(5) 0.055(5) -0.021(4) -0.025(4) -0.005(4) C118 0.064(7) 0.082(8) 0.031(6) 0.000 -0.033(6) 0.000 C119 0.019(5) 0.048(7) 0.135(9) 0.000 0.006(6) 0.000 C120 0.039(5) 0.079(6) 0.101(7) -0.005(6) 0.027(5) 0.021(5) C121 0.036(5) 0.092(7) 0.088(6) -0.013(6) 0.034(5) 0.009(5) C123 0.029(4) 0.075(5) 0.047(4) -0.017(4) 0.006(3) 0.027(4) C124 0.038(4) 0.061(5) 0.044(4) -0.024(4) 0.001(4) 0.021(4) C125 0.079(6) 0.061(6) 0.048(5) -0.032(5) 0.015(5) 0.005(5) C126 0.079(6) 0.095(6) 0.039(4) -0.039(5) -0.015(4) 0.030(5) C127 0.070(8) 0.096(8) 0.020(5) 0.000 -0.008(6) 0.000 C128 0.040(7) 0.091(9) 0.071(8) 0.000 0.028(7) 0.000 C129 0.078(8) 0.079(8) 0.070(8) 0.000 0.022(7) 0.000 Yb1 0.0453(9) 0.0727(12) 0.0237(7) 0.000 0.0160(7) 0.000 Yb2 0.0881(16) 0.0267(8) 0.0442(10) -0.0096(7) 0.0016(10) 0.0235(10) Yb3 0.0533(12) 0.0136(7) 0.0487(13) -0.0031(7) 0.0000(11) 0.0012(8) Yb4 0.073(2) 0.0244(15) 0.061(2) -0.0182(15) -0.014(2) 0.0045(14) Yb5 0.043(2) 0.169(7) 0.053(3) 0.000 0.025(2) 0.000 Yb6 0.084(7) 0.123(9) 0.038(4) 0.000 0.018(5) 0.000 Yb7 0.070(6) 0.042(6) 0.052(6) -0.016(5) 0.008(5) -0.005(5) Yb8 0.080(8) 0.052(7) 0.085(8) 0.010(6) 0.011(7) -0.007(6) Ni1 0.0132(2) 0.0137(2) 0.0202(3) 0.000 -0.00083(17) 0.000 N1 0.0171(15) 0.0152(15) 0.0220(16) 0.000 -0.0007(12) 0.000 N2 0.0155(10) 0.0169(11) 0.0222(11) -0.0005(9) 0.0008(9) -0.0001(8) N3 0.0152(14) 0.0188(16) 0.0220(16) 0.000 -0.0003(12) 0.000 C130 0.0227(14) 0.0230(16) 0.0259(14) 0.0002(12) -0.0056(11) 0.0014(11) C131 0.0187(12) 0.0195(14) 0.0238(13) 0.0014(11) -0.0019(10) 0.0020(10) C132 0.0221(13) 0.0164(13) 0.0260(14) 0.0012(11) -0.0002(11) 0.0032(10) C133 0.0191(12) 0.0152(13) 0.0259(14) 0.0009(10) 0.0021(10) 0.0004(10) C134 0.0228(14) 0.0151(13) 0.0340(16) 0.0005(11) 0.0034(12) 0.0002(11) C135 0.0202(13) 0.0167(13) 0.0345(16) -0.0018(12) 0.0053(11) -0.0020(10) C136 0.0166(12) 0.0174(13) 0.0264(14) -0.0022(11) 0.0036(10) -0.0023(10) C137 0.0159(12) 0.0215(14) 0.0264(14) -0.0043(11) 0.0003(10) -0.0032(10) C138 0.0131(12) 0.0249(15) 0.0239(13) -0.0019(11) -0.0001(10) -0.0017(10) C139 0.0157(12) 0.0307(17) 0.0253(14) -0.0019(12) -0.0024(10) -0.0024(11) C140 0.0321(17) 0.0276(16) 0.0310(16) 0.0019(13) -0.0109(13) 0.0064(13) C141 0.054(2) 0.0319(19) 0.0261(16) 0.0038(14) -0.0018(15) 0.0119(17) C142 0.0334(17) 0.0158(14) 0.046(2) 0.0032(13) -0.0003(15) 0.0025(12) C143 0.047(2) 0.0273(18) 0.050(2) 0.0127(17) 0.0060(18) 0.0004(16) C144 0.0251(15) 0.0193(15) 0.048(2) -0.0066(14) 0.0032(14) -0.0066(12) C145 0.0317(18) 0.0303(19) 0.059(3) -0.0021(18) 0.0070(17) -0.0134(15) C146 0.0207(14) 0.0385(19) 0.0353(17) -0.0070(15) -0.0068(12) -0.0052(13) C147 0.0252(17) 0.067(3) 0.056(3) -0.022(2) 0.0042(17) -0.0193(19) C148 0.065(5) 0.153(11) 0.032(3) 0.000 -0.007(3) 0.000 C149 0.041(4) 0.136(10) 0.057(5) 0.000 -0.007(3) 0.000 C150 0.041(3) 0.044(3) 0.044(3) 0.000 0.010(2) 0.000 C151 0.047(3) 0.049(4) 0.031(3) 0.000 -0.003(2) 0.000 C152 0.040(3) 0.050(4) 0.039(3) 0.000 0.004(2) 0.000 C153 0.054(4) 0.064(5) 0.031(3) 0.000 0.008(3) 0.000 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C2 C1 C6 123.5(18) . . C2 C1 C9 124.1(19) . . C6 C1 C9 103.8(16) . . C12 C2 C1 116.3(19) . . C12 C2 C3 118.6(18) . . C1 C2 C3 118.7(19) . . C2 C3 C15 120.4(18) . . C2 C3 C4 116.3(17) . . C15 C3 C4 113.3(18) . . C5 C4 C17 121(2) . . C5 C4 C3 125.0(18) . . C17 C4 C3 100.9(16) . . C6 C5 C4 116.5(18) . . C6 C5 C20 120.6(19) . . C4 C5 C20 120(2) . . C5 C6 C1 118.6(18) . . C5 C6 C7 121.0(19) . . C1 C6 C7 110.2(17) . . C22 C7 C6 117.8(18) . . C22 C7 C8 125.6(14) . . C6 C7 C8 108.6(16) . . C25 C8 C9 128.9(15) . . C25 C8 C7 116.8(13) . . C9 C8 C7 104.2(15) . . C10 C9 C8 121.8(14) . . C10 C9 C1 111.5(18) . . C8 C9 C1 112.9(17) . . C11 C10 C9 131.1(18) . . C11 C10 C27 118.7(14) . . C9 C10 C27 105.5(14) . . C10 C11 C12 111.2(16) . . C10 C11 C30 124.4(13) . . C12 C11 C30 115.2(16) . . C2 C12 C13 122.9(17) . . C2 C12 C11 125.5(17) . . C13 C12 C11 103.4(17) . . C14 C13 C12 115.4(18) . . C14 C13 C31 125.6(14) . . C12 C13 C31 108.0(16) . . C13 C14 C15 125(2) . . C13 C14 C34 117.3(15) . . C15 C14 C34 111.0(17) . . C14 C15 C3 117.2(19) . . C14 C15 C16 124.9(15) . . C3 C15 C16 106.2(17) . . C36 C16 C17 122.4(17) . . C36 C16 C15 118.3(15) . . C17 C16 C15 105.0(16) . . C18 C17 C16 117.9(13) . . C18 C17 C4 117.6(16) . . C16 C17 C4 114.7(15) . . C19 C18 C17 123.1(15) . . C19 C18 C38 113.3(11) . . C17 C18 C38 117.6(14) . . C18 C19 C41 128.8(11) . . C18 C19 C20 117.6(14) . . C41 C19 C20 106.1(15) . . C5 C20 C19 119.3(17) . . C5 C20 C21 119.2(17) . . C19 C20 C21 107.6(16) . . C22 C21 C42 125.0(13) . . C22 C21 C20 117.6(16) . . C42 C21 C20 109.0(16) . . C7 C22 C21 123.3(19) . . C7 C22 C23 111.5(18) . . C21 C22 C23 117.2(14) . . C44 C23 C24 107.5(16) . . C44 C23 C22 114.5(12) . . C24 C23 C22 124.6(19) . . C25 C24 C46 126.7(16) . . C25 C24 C23 113.3(13) . . C46 C24 C23 109.7(16) . . C26 C25 C24 111.4(15) . . C26 C25 C8 115.9(13) . . C24 C25 C8 127.3(14) . . C25 C26 C27 114.5(12) . . C25 C26 C48 122.1(15) . . C27 C26 C48 116.6(16) . . C28 C27 C26 102.3(17) . . C28 C27 C10 115.0(12) . . C26 C27 C10 131.3(15) . . C29 C28 C27 121.7(14) . . C29 C28 C49 121.3(12) . . C27 C28 C49 110.2(18) . . C30 C29 C28 125.6(13) . . C30 C29 C52 104.6(12) . . C28 C29 C52 120.9(13) . . C29 C30 C31 130.0(13) . . C29 C30 C11 114.4(11) . . C31 C30 C11 100.9(13) . . C32 C31 C30 124.9(13) . . C32 C31 C13 114.5(10) . . C30 C31 C13 112.3(14) . . C31 C32 C33 123.9(13) . . C31 C32 C53 104.9(12) . . C33 C32 C53 121.4(13) . . C32 C33 C34 124.2(14) . . C32 C33 C56 122.2(12) . . C34 C33 C56 101.3(17) . . C33 C34 C35 116(2) . . C33 C34 C14 113.9(12) . . C35 C34 C14 125.5(17) . . C36 C35 C34 113.1(14) . . C36 C35 C57 116.9(18) . . C34 C35 C57 104(2) . . C37 C36 C16 122.9(15) . . C37 C36 C35 110.8(15) . . C16 C36 C35 124.1(13) . . C36 C37 C38 117.5(13) . . C36 C37 C59 132.2(16) . . C38 C37 C59 99.2(14) . . C39 C38 C37 109.1(15) . . C39 C38 C18 115.9(12) . . C37 C38 C18 120.0(15) . . C40 C39 C38 126.7(10) . . C40 C39 C60 112.1(10) . . C38 C39 C60 116.2(13) . . C41 C40 C39 119.8(10) . . C41 C40 C63 102.8(10) . . C39 C40 C63 127.4(10) . . C40 C41 C42 126.3(10) . . C40 C41 C19 115.1(10) . . C42 C41 C19 111.4(13) . . C43 C42 C41 128.5(11) . . C43 C42 C21 114.5(10) . . C41 C42 C21 105.6(14) . . C42 C43 C44 124.4(11) . . C42 C43 C64 106.3(12) . . C44 C43 C64 120.6(12) . . C43 C44 C23 124.2(12) . . C43 C44 C45 119.1(12) . . C23 C44 C45 107.3(15) . . C66 C45 C46 118.5(13) . . C66 C45 C44 123.7(13) . . C46 C45 C44 110.5(15) . . C47 C46 C24 121.5(18) . . C47 C46 C45 123.6(13) . . C24 C46 C45 105.0(16) . . C68 C47 C48 118.5(14) . . C68 C47 C46 121.2(13) . . C48 C47 C46 111.8(18) . . C47 C48 C49 124.6(12) . . C47 C48 C26 125.8(16) . . C49 C48 C26 100.1(14) . . C50 C49 C48 120.5(14) . . C50 C49 C28 120.4(12) . . C48 C49 C28 110.8(16) . . C49 C50 C69 112.8(13) . . C49 C50 C51 114.0(11) . . C69 C50 C51 126.5(11) . . C49 C50 C71 152.4(14) . . C69 C50 C71 79.3(8) . . C51 C50 C71 47.4(5) . . C52 C51 C71 138.3(12) . . C52 C51 C50 126.6(12) . . C71 C51 C50 83.4(8) . . C51 C52 C29 116.3(9) . . C51 C52 C53 110.1(7) . . C29 C52 C53 123.6(13) . . C32 C53 C54 115.6(9) . . C32 C53 C52 130.2(13) . . C54 C53 C52 109.8(7) . . C72 C54 C53 136.1(12) . . C72 C54 C55 83.1(8) . . C53 C54 C55 125.7(11) . . C56 C55 C74 112.2(16) . . C56 C55 C54 115.5(13) . . C74 C55 C54 124.6(11) . . C56 C55 C72 152(2) . . C74 C55 C72 78.0(8) . . C54 C55 C72 46.8(5) . . C55 C56 C33 118.6(13) . . C55 C56 C57 119.8(19) . . C33 C56 C57 110.4(16) . . C58 C57 C35 124.9(18) . . C58 C57 C56 121.1(13) . . C35 C57 C56 106.3(16) . . C75 C58 C59 117.9(13) . . C75 C58 C57 121.6(14) . . C59 C58 C57 119.7(17) . . C58 C59 C60 124.0(12) . . C58 C59 C37 110.3(15) . . C60 C59 C37 120.4(14) . . C61 C60 C59 120.4(14) . . C61 C60 C39 124.9(14) . . C59 C60 C39 94.2(13) . . C60 C61 C62 115.4(10) . . C60 C61 C76 113.3(11) . . C62 C61 C76 124.1(10) . . C60 C61 C78 159.3(11) . . C62 C61 C78 47.8(5) . . C76 C61 C78 77.8(7) . . C63 C62 C78 139.3(11) . . C63 C62 C61 124.6(9) . . C78 C62 C61 83.5(8) . . C64 C63 C62 109.2(6) . . C64 C63 C40 131.1(9) . . C62 C63 C40 112.5(8) . . C63 C64 C43 124.0(10) . . C63 C64 C65 110.8(7) . . C43 C64 C65 117.4(9) . . C64 C65 C66 126.0(10) . . C64 C65 C79 137.4(10) . . C66 C65 C79 84.7(8) . . C45 C66 C67 115.2(13) . . C45 C66 C65 112.6(11) . . C67 C66 C65 126.2(11) . . C45 C66 C79 153.0(13) . . C67 C66 C79 78.3(7) . . C65 C66 C79 48.1(5) . . C66 C67 C80 103.2(10) . . C66 C67 C68 127.2(12) . . C80 C67 C68 114.6(15) . . C47 C68 C69 116.6(13) . . C47 C68 C67 113.4(12) . . C69 C68 C67 119.5(17) . . C70 C69 C68 123.3(15) . . C70 C69 C50 100.8(10) . . C68 C69 C50 126.8(12) . . C81 C70 C71 137.8(15) . . C81 C70 C69 111.3(12) . . C71 C70 C69 98.2(9) . . C72 C71 C51 110.0(6) . . C72 C71 C70 109.3(11) . . C51 C71 C70 130.6(9) . . C72 C71 C50 146.6(9) . . C51 C71 C50 49.2(5) . . C70 C71 C50 81.7(7) . . C71 C72 C54 111.3(6) . . C71 C72 C73 110.5(9) . . C54 C72 C73 133.8(9) . . C71 C72 C55 156.1(8) . . C54 C72 C55 50.0(5) . . C73 C72 C55 84.1(7) . . C82 C73 C72 136.3(13) . . C82 C73 C74 121.2(14) . . C72 C73 C74 94.8(8) . . C75 C74 C55 128.8(14) . . C75 C74 C73 112.3(18) . . C55 C74 C73 103.1(10) . . C58 C75 C74 113.4(14) . . C58 C75 C76 116.6(15) . . C74 C75 C76 119.3(18) . . C77 C76 C75 127.2(15) . . C77 C76 C61 103.0(9) . . C75 C76 C61 125.3(11) . . C82 C77 C76 108.6(13) . . C82 C77 C78 146.2(16) . . C76 C77 C78 96.7(9) . . C79 C78 C62 111.0(6) . . C79 C78 C77 104.0(13) . . C62 C78 C77 129.3(10) . . C79 C78 C61 147.4(11) . . C62 C78 C61 48.7(5) . . C77 C78 C61 82.5(7) . . C78 C79 C65 110.0(6) . . C78 C79 C80 111.3(11) . . C65 C79 C80 126.9(8) . . C78 C79 C66 149.8(7) . . C65 C79 C66 47.2(5) . . C80 C79 C66 81.2(7) . . C81 C80 C67 119.2(12) . . C81 C80 C79 140.7(12) . . C67 C80 C79 95.7(8) . . C70 C81 C80 131.5(14) . . C70 C81 C82 111.7(8) . . C80 C81 C82 108.8(8) . . C73 C82 C77 130.6(17) . . C73 C82 C81 111.8(8) . . C77 C82 C81 108.2(8) . . C87 C83 C83 109.3(8) . 6_565 C87 C83 C84 124.1(14) . . C83 C83 C84 118.8(8) 6_565 . C83 C84 C85 122.4(16) . . C83 C84 C90 118.1(11) . . C85 C84 C90 111.2(10) . . C93 C85 C85 109.2(8) . 6_565 C93 C85 C84 122.1(12) . . C85 C85 C84 118.8(8) 6_565 . C95 C86 C87 121.1(11) . . C95 C86 C87 121.1(11) . 6_565 C87 C86 C87 108.1(18) . 6_565 C83 C87 C86 106.7(13) . . C83 C87 C88 123.1(12) . . C86 C87 C88 120.2(14) . . C97 C88 C87 116.7(12) . . C97 C88 C89 120.0(12) . . C87 C88 C89 112.5(12) . . C100 C89 C90 104.8(11) . . C100 C89 C88 121.8(11) . . C90 C89 C88 126.1(12) . . C89 C90 C91 106.6(14) . . C89 C90 C84 116.1(10) . . C91 C90 C84 128.3(11) . . C101 C91 C90 112.6(11) . . C101 C91 C92 120.2(11) . . C90 C91 C92 115.8(12) . . C104 C92 C93 122.2(11) . . C104 C92 C91 118.6(10) . . C93 C92 C91 114.9(11) . . C85 C93 C94 106.5(12) . . C85 C93 C92 127.1(12) . . C94 C93 C92 116.8(11) . . C106 C94 C93 121.5(8) . . C106 C94 C93 121.5(8) . 6_565 C93 C94 C93 108.6(17) . 6_565 C86 C95 C96 119.7(10) . 6_565 C86 C95 C96 119.7(10) . . C96 C95 C96 114.1(18) 6_565 . C97 C96 C108 109.6(11) . . C97 C96 C95 117.7(13) . . C108 C96 C95 124.0(12) . . C88 C97 C96 124.5(12) . . C88 C97 C98 114.9(10) . . C96 C97 C98 113.5(11) . . C99 C98 C97 125.0(10) . . C99 C98 C109 124.0(11) . . C97 C98 C109 96.9(8) . . C100 C99 C98 117.5(9) . . C100 C99 C112 115.8(10) . . C98 C99 C112 120.4(9) . . C99 C100 C89 119.5(9) . . C99 C100 C101 116.9(9) . . C89 C100 C101 113.6(9) . . C102 C101 C91 122.4(9) . . C102 C101 C100 125.0(10) . . C91 C101 C100 102.1(9) . . C101 C102 C103 114.6(9) . . C101 C102 C113 119.4(11) . . C103 C102 C113 122.0(10) . . C102 C103 C116 120.4(11) . . C102 C103 C104 125.3(12) . . C116 C103 C104 102.1(10) . . C92 C104 C105 118.5(13) . . C92 C104 C103 116.6(11) . . C105 C104 C103 112.3(11) . . C104 C105 C106 120.5(13) . . C104 C105 C117 107.1(11) . . C106 C105 C117 122.7(11) . . C94 C106 C105 119.9(9) . . C94 C106 C105 119.9(9) . 6_565 C105 C106 C105 114.2(15) . 6_565 C119 C107 C108 118.5(8) . . C119 C107 C108 118.5(8) . 6_565 C108 C107 C108 117.1(18) . 6_565 C109 C108 C96 101.1(10) . . C109 C108 C107 123.8(12) . . C96 C108 C107 119.9(13) . . C108 C109 C98 118.7(10) . . C112 C111 C123 130.3(10) . . C111 C112 C113 114.0(7) . . C111 C112 C99 113.1(9) . . C113 C112 C99 127.6(8) . . C114 C113 C102 119.7(9) . . C114 C113 C112 117.7(6) . . C102 C113 C112 114.9(9) . . C113 C114 C124 126.1(9) . . C103 C116 C117 113.1(9) . . C116 C117 C105 105.1(10) . . C116 C117 C118 121.9(10) . . C105 C117 C118 124.2(11) . . C127 C118 C117 119.4(8) . . C127 C118 C117 119.4(8) . 6_565 C117 C118 C117 111.4(15) . 6_565 C107 C119 C120 114.6(9) . . C107 C119 C120 114.6(9) . 6_565 C120 C119 C120 123.4(17) . 6_565 C119 C120 C121 117.7(13) . . C123 C121 C120 102.3(13) . . C123 C121 C128 124.2(13) . . C120 C121 C128 121.5(16) . . C124 C123 C111 115.0(7) . . C124 C123 C121 111.1(10) . . C111 C123 C121 121.7(11) . . C123 C124 C125 127.9(11) . . C123 C124 C114 116.3(7) . . C125 C124 C114 104.0(10) . . C129 C125 C124 115.9(11) . . C129 C125 C126 130.1(12) . . C124 C125 C126 110.0(12) . . C127 C126 C125 117.2(12) . . C118 C127 C126 116.1(9) . 6_565 C118 C127 C126 116.1(9) . . C126 C127 C126 118.7(15) 6_565 . C129 C128 C121 120.1(10) . 6_565 C129 C128 C121 120.1(10) . . C121 C128 C121 116.9(19) 6_565 . C128 C129 C125 118.8(13) . 6_565 C128 C129 C125 118.9(13) . . C125 C129 C125 106.7(15) 6_565 . N3 Ni1 N1 178.12(15) . . N3 Ni1 N2 89.88(7) . . N1 Ni1 N2 90.07(7) . . N3 Ni1 N2 89.88(7) . 6_565 N1 Ni1 N2 90.07(7) . 6_565 N2 Ni1 N2 177.29(15) . 6_565 C131 N1 C131 104.3(3) 6_565 . C131 N1 Ni1 127.79(17) 6_565 . C131 N1 Ni1 127.79(17) . . C136 N2 C133 103.8(3) . . C136 N2 Ni1 128.2(2) . . C133 N2 Ni1 128.0(2) . . C138 N3 C138 104.3(3) 6_565 . C138 N3 Ni1 127.81(17) 6_565 . C138 N3 Ni1 127.81(17) . . C130 C130 C131 106.55(18) 6_565 . C130 C130 C140 129.08(19) 6_565 . C131 C130 C140 124.3(3) . . C132 C131 N1 125.3(3) . . C132 C131 C130 123.4(3) . . N1 C131 C130 111.3(3) . . C133 C132 C131 124.1(3) . . C133 C132 H132 117.9 . . C131 C132 H132 117.9 . . C132 C133 N2 124.7(3) . . C132 C133 C134 123.6(3) . . N2 C133 C134 111.7(3) . . C135 C134 C133 106.3(3) . . C135 C134 C142 129.0(3) . . C133 C134 C142 124.6(3) . . C134 C135 C136 106.0(3) . . C134 C135 C144 129.1(3) . . C136 C135 C144 124.9(3) . . N2 C136 C137 124.8(3) . . N2 C136 C135 112.2(3) . . C137 C136 C135 123.0(3) . . C138 C137 C136 123.9(3) . . C138 C137 H137 118.0 . . C136 C137 H137 118.0 . . C137 C138 N3 125.4(3) . . C137 C138 C139 123.1(3) . . N3 C138 C139 111.5(3) . . C139 C139 C138 106.33(19) 6_565 . C139 C139 C146 128.6(2) 6_565 . C138 C139 C146 124.9(3) . . C130 C140 C141 112.9(3) . . C130 C140 H14A 109.0 . . C141 C140 H14A 109.0 . . C130 C140 H14B 109.0 . . C141 C140 H14B 109.0 . . H14A C140 H14B 107.8 . . C140 C141 H14C 109.5 . . C140 C141 H14D 109.5 . . H14C C141 H14D 109.5 . . C140 C141 H14E 109.5 . . H14C C141 H14E 109.5 . . H14D C141 H14E 109.5 . . C134 C142 C143 113.4(3) . . C134 C142 H14F 108.9 . . C143 C142 H14F 108.9 . . C134 C142 H14G 108.9 . . C143 C142 H14G 108.9 . . H14F C142 H14G 107.7 . . C142 C143 H14H 109.5 . . C142 C143 H14I 109.5 . . H14H C143 H14I 109.5 . . C142 C143 H14J 109.5 . . H14H C143 H14J 109.5 . . H14I C143 H14J 109.5 . . C135 C144 C145 112.7(3) . . C135 C144 H14K 109.0 . . C145 C144 H14K 109.0 . . C135 C144 H14L 109.0 . . C145 C144 H14L 109.0 . . H14K C144 H14L 107.8 . . C144 C145 H14M 109.5 . . C144 C145 H14N 109.5 . . H14M C145 H14N 109.5 . . C144 C145 H14O 109.5 . . H14M C145 H14O 109.5 . . H14N C145 H14O 109.5 . . C139 C146 C147 111.5(3) . . C139 C146 H14P 109.3 . . C147 C146 H14P 109.3 . . C139 C146 H14Q 109.3 . . C147 C146 H14Q 109.3 . . H14P C146 H14Q 108.0 . . C146 C147 H14R 109.5 . . C146 C147 H14S 109.5 . . H14R C147 H14S 109.5 . . C146 C147 H14T 109.5 . . H14R C147 H14T 109.5 . . H14S C147 H14T 109.5 . . C149 C148 C153 121.0(7) . . C149 C148 H148 119.5 . . C153 C148 H148 119.5 . . C148 C149 C150 119.6(7) . . C148 C149 H149 120.2 . . C150 C149 H149 120.2 . . C151 C150 C149 120.5(7) . . C151 C150 H150 119.7 . . C149 C150 H150 119.7 . . C150 C151 C152 119.4(6) . . C150 C151 H151 120.3 . . C152 C151 H151 120.3 . . C153 C152 C151 121.0(6) . . C153 C152 H152 119.5 . . C151 C152 H152 119.5 . . C152 C153 C148 118.5(7) . . C152 C153 H153 120.7 . . C148 C153 H153 120.7 . . C173 C168 C169 120.0 . . C173 C168 H168 120.0 . . C169 C168 H168 120.0 . . C170 C169 C168 120.0 . . C170 C169 H169 120.0 . . C168 C169 H169 120.0 . . C170 C169 H178 48.3 . . C168 C169 H178 148.0 . . H169 C169 H178 79.5 . . C169 C170 C171 120.0 . . C169 C170 H170 120.0 . . C171 C170 H170 120.0 . . C169 C170 H178 60.4 . . C171 C170 H178 147.9 . . H170 C170 H178 69.3 . . C172 C171 C170 120.0 . . C172 C171 H171 120.0 . . C170 C171 H171 120.0 . . C171 C172 C173 120.0 . . C171 C172 H172 120.0 . . C173 C172 H172 120.0 . . C168 C173 C172 120.0 . . C168 C173 H173 120.0 . . C172 C173 H173 120.0 . . C175 C174 C179 120.0 . . C174 C175 C176 120.0 . . H173 C175 H175 61.0 . . C175 C176 C177 120.0 . . H173 C176 H176 88.8 . . C178 C177 C176 120.0 . . C179 C178 C177 120.0 . . H169 C178 H178 69.4 . . C174 C179 C178 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C2 1.393(11) . C1 C6 1.456(11) . C1 C9 1.464(11) . C2 C12 1.389(11) . C2 C3 1.403(11) . C3 C15 1.453(11) . C3 C4 1.467(11) . C4 C5 1.397(11) . C4 C17 1.456(11) . C5 C6 1.396(11) . C5 C20 1.401(11) . C6 C7 1.458(11) . C7 C22 1.390(11) . C7 C8 1.474(11) . C8 C25 1.394(11) . C8 C9 1.455(11) . C9 C10 1.396(11) . C10 C11 1.366(11) . C10 C27 1.549(19) . C11 C12 1.455(11) . C11 C30 1.469(15) . C12 C13 1.449(11) . C13 C14 1.381(11) . C13 C31 1.473(15) . C14 C15 1.385(11) . C14 C34 1.56(2) . C15 C16 1.476(11) . C16 C36 1.388(11) . C16 C17 1.448(11) . C17 C18 1.400(11) . C18 C19 1.397(11) . C18 C38 1.541(19) . C19 C41 1.478(15) . C19 C20 1.481(11) . C20 C21 1.491(11) . C21 C22 1.405(11) . C21 C42 1.485(15) . C22 C23 1.55(2) . C23 C44 1.428(19) . C23 C24 1.476(10) . C24 C25 1.391(10) . C24 C46 1.451(11) . C25 C26 1.389(10) . C26 C27 1.459(10) . C26 C48 1.465(11) . C27 C28 1.421(19) . C28 C29 1.391(11) . C28 C49 1.477(11) . C29 C30 1.381(10) . C29 C52 1.410(10) . C30 C31 1.441(11) . C31 C32 1.380(10) . C32 C33 1.392(11) . C32 C53 1.405(10) . C33 C34 1.420(19) . C33 C56 1.487(11) . C34 C35 1.455(11) . C35 C36 1.411(10) . C35 C57 1.455(11) . C36 C37 1.373(10) . C37 C38 1.438(10) . C37 C59 1.478(10) . C38 C39 1.418(18) . C39 C40 1.410(10) . C39 C60 1.469(11) . C40 C41 1.384(10) . C40 C63 1.450(9) . C41 C42 1.457(11) . C42 C43 1.380(11) . C43 C44 1.391(11) . C43 C64 1.403(10) . C44 C45 1.459(11) . C45 C66 1.392(11) . C45 C46 1.457(10) . C46 C47 1.403(10) . C47 C68 1.388(11) . C47 C48 1.391(10) . C48 C49 1.460(10) . C49 C50 1.395(10) . C50 C69 1.463(10) . C50 C51 1.477(10) . C50 C71 1.936(14) . C51 C52 1.394(9) . C51 C71 1.435(8) . C52 C53 1.431(10) . C53 C54 1.414(9) . C54 C72 1.411(8) . C54 C55 1.482(10) . C55 C56 1.397(11) . C55 C74 1.456(10) . C55 C72 1.920(14) . C56 C57 1.491(10) . C57 C58 1.397(10) . C58 C75 1.383(11) . C58 C59 1.389(10) . C59 C60 1.455(10) . C60 C61 1.363(11) . C61 C62 1.454(9) . C61 C76 1.480(10) . C61 C78 1.924(13) . C62 C63 1.405(9) . C62 C78 1.436(8) . C63 C64 1.399(10) . C64 C65 1.407(8) . C65 C66 1.443(9) . C65 C79 1.463(8) . C66 C67 1.442(10) . C66 C79 1.958(13) . C67 C80 1.455(10) . C67 C68 1.465(9) . C68 C69 1.458(10) . C69 C70 1.455(10) . C70 C81 1.332(11) . C70 C71 1.454(9) . C71 C72 1.381(9) . C72 C73 1.460(9) . C73 C82 1.349(12) . C73 C74 1.469(11) . C74 C75 1.440(10) . C75 C76 1.443(10) . C76 C77 1.419(11) . C77 C82 1.358(12) . C77 C78 1.479(9) . C78 C79 1.344(9) . C79 C80 1.490(9) . C80 C81 1.367(11) . C81 C82 1.379(11) . C83 C87 1.385(19) . C83 C83 1.41(3) 6_565 C83 C84 1.436(16) . C84 C85 1.446(16) . C84 C90 1.48(2) . C85 C93 1.375(19) . C85 C85 1.40(3) 6_565 C86 C95 1.38(2) . C86 C87 1.438(16) . C86 C87 1.438(16) 6_565 C87 C88 1.468(15) . C88 C97 1.371(17) . C88 C89 1.488(15) . C89 C100 1.411(15) . C89 C90 1.460(16) . C90 C91 1.462(16) . C91 C101 1.397(14) . C91 C92 1.471(15) . C92 C104 1.361(17) . C92 C93 1.461(15) . C93 C94 1.422(16) . C94 C106 1.36(2) . C94 C93 1.422(16) 6_565 C95 C96 1.456(15) 6_565 C95 C96 1.456(15) . C96 C97 1.433(14) . C96 C108 1.454(17) . C97 C98 1.470(15) . C98 C99 1.422(13) . C98 C109 1.486(9) . C99 C100 1.380(13) . C99 C112 1.451(9) . C100 C101 1.480(10) . C101 C102 1.375(13) . C102 C103 1.402(14) . C102 C113 1.407(9) . C103 C116 1.430(10) . C103 C104 1.453(15) . C104 C105 1.417(15) . C105 C106 1.434(14) . C105 C117 1.450(17) . C106 C105 1.434(14) 6_565 C107 C119 1.370(11) . C107 C108 1.464(15) . C107 C108 1.464(15) 6_565 C108 C109 1.431(14) . C111 C112 1.416(9) . C111 C123 1.435(9) . C112 C113 1.416(10) . C113 C114 1.405(9) . C114 C124 1.488(9) . C116 C117 1.442(14) . C117 C118 1.459(14) . C118 C127 1.382(11) . C118 C117 1.459(14) 6_565 C119 C120 1.432(15) . C119 C120 1.432(15) 6_565 C120 C121 1.460(19) . C121 C123 1.445(10) . C121 C128 1.461(15) . C123 C124 1.379(14) . C124 C125 1.473(10) . C125 C129 1.448(15) . C125 C126 1.492(18) . C126 C127 1.455(14) . C127 C126 1.455(14) 6_565 C128 C129 1.367(11) . C128 C121 1.461(15) 6_565 C129 C125 1.448(15) 6_565 Yb1 Yb8 3.145(17) . Yb2 Yb6 2.400(9) . Yb3 Yb5 2.726(4) . Ni1 N3 1.955(4) . Ni1 N1 1.957(4) . Ni1 N2 1.963(3) . Ni1 N2 1.963(3) 6_565 N1 C131 1.379(4) 6_565 N1 C131 1.379(4) . N2 C136 1.374(4) . N2 C133 1.383(4) . N3 C138 1.379(4) 6_565 N3 C138 1.379(4) . C130 C130 1.354(7) 6_565 C130 C131 1.447(4) . C130 C140 1.499(4) . C131 C132 1.377(4) . C132 C133 1.377(4) . C132 H132 0.9500 . C133 C134 1.446(4) . C134 C135 1.364(5) . C134 C142 1.499(5) . C135 C136 1.445(4) . C135 C144 1.501(5) . C136 C137 1.379(4) . C137 C138 1.373(4) . C137 H137 0.9500 . C138 C139 1.444(4) . C139 C139 1.365(7) 6_565 C139 C146 1.500(4) . C140 C141 1.535(6) . C140 H14A 0.9900 . C140 H14B 0.9900 . C141 H14C 0.9800 . C141 H14D 0.9800 . C141 H14E 0.9800 . C142 C143 1.531(6) . C142 H14F 0.9900 . C142 H14G 0.9900 . C143 H14H 0.9800 . C143 H14I 0.9800 . C143 H14J 0.9800 . C144 C145 1.532(5) . C144 H14K 0.9900 . C144 H14L 0.9900 . C145 H14M 0.9800 . C145 H14N 0.9800 . C145 H14O 0.9800 . C146 C147 1.535(6) . C146 H14P 0.9900 . C146 H14Q 0.9900 . C147 H14R 0.9800 . C147 H14S 0.9800 . C147 H14T 0.9800 . C148 C149 1.377(13) . C148 C153 1.379(12) . C148 H148 0.9500 . C149 C150 1.379(11) . C149 H149 0.9500 . C150 C151 1.353(9) . C150 H150 0.9500 . C151 C152 1.400(9) . C151 H151 0.9500 . C152 C153 1.365(9) . C152 H152 0.9500 . C153 H153 0.9500 . C168 C173 1.3944 . C168 C169 1.3944 . C168 H168 1.0854 . C169 C170 1.3944 . C169 H169 1.0854 . C169 H178 1.2795 . C170 C171 1.3944 . C170 H170 1.0854 . C170 H178 1.0981 . C171 C172 1.3944 . C171 H171 1.0854 . C172 C173 1.3944 . C172 H172 1.0854 . C173 H173 1.0853 . C174 C175 1.3943 . C174 C179 1.3943 . C174 H174 1.0855 . C175 C176 1.3945 . C175 H173 0.9044 . C175 H175 1.0854 . C176 C177 1.3945 . C176 H176 1.0854 . C177 C178 1.3944 . C177 H177 1.0854 . C178 C179 1.3943 . C178 H178 1.0854 . C179 H179 1.0854 . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 C6 C1 C2 C12 145(2) . . C9 C1 C2 C12 2(3) . . C6 C1 C2 C3 -7(3) . . C9 C1 C2 C3 -149(2) . . C12 C2 C3 C15 -4(3) . . C1 C2 C3 C15 147(2) . . C12 C2 C3 C4 -148(2) . . C1 C2 C3 C4 4(3) . . C2 C3 C4 C5 7(4) . . C15 C3 C4 C5 -139(3) . . C2 C3 C4 C17 147.3(18) . . C15 C3 C4 C17 1(2) . . C17 C4 C5 C6 -147(3) . . C3 C4 C5 C6 -13(5) . . C17 C4 C5 C20 13(5) . . C3 C4 C5 C20 147(3) . . C4 C5 C6 C1 10(4) . . C20 C5 C6 C1 -150(3) . . C4 C5 C6 C7 152(3) . . C20 C5 C6 C7 -8(5) . . C2 C1 C6 C5 0(4) . . C9 C1 C6 C5 149(3) . . C2 C1 C6 C7 -146(2) . . C9 C1 C6 C7 3(3) . . C5 C6 C7 C22 6(4) . . C1 C6 C7 C22 150(2) . . C5 C6 C7 C8 -145(3) . . C1 C6 C7 C8 0(3) . . C22 C7 C8 C25 -2(3) . . C6 C7 C8 C25 146(2) . . C22 C7 C8 C9 -150(3) . . C6 C7 C8 C9 -3(2) . . C25 C8 C9 C10 -2(4) . . C7 C8 C9 C10 142(2) . . C25 C8 C9 C1 -139(2) . . C7 C8 C9 C1 5(2) . . C2 C1 C9 C10 2(3) . . C6 C1 C9 C10 -146.3(19) . . C2 C1 C9 C8 144(2) . . C6 C1 C9 C8 -5(3) . . C8 C9 C10 C11 -143(2) . . C1 C9 C10 C11 -6(3) . . C8 C9 C10 C27 11(3) . . C1 C9 C10 C27 148.5(17) . . C9 C10 C11 C12 4(3) . . C27 C10 C11 C12 -147.6(16) . . C9 C10 C11 C30 149(2) . . C27 C10 C11 C30 -3(3) . . C1 C2 C12 C13 -147.6(19) . . C3 C2 C12 C13 4(3) . . C1 C2 C12 C11 -4(3) . . C3 C2 C12 C11 147.3(19) . . C10 C11 C12 C2 2(3) . . C30 C11 C12 C2 -147(2) . . C10 C11 C12 C13 150.4(17) . . C30 C11 C12 C13 2(2) . . C2 C12 C13 C14 1(3) . . C11 C12 C13 C14 -149.1(19) . . C2 C12 C13 C31 147(2) . . C11 C12 C13 C31 -3(2) . . C12 C13 C14 C15 -6(4) . . C31 C13 C14 C15 -146(2) . . C12 C13 C14 C34 143(2) . . C31 C13 C14 C34 3(4) . . C13 C14 C15 C3 6(4) . . C34 C14 C15 C3 -145(2) . . C13 C14 C15 C16 144(2) . . C34 C14 C15 C16 -7(4) . . C2 C3 C15 C14 0(3) . . C4 C3 C15 C14 144(2) . . C2 C3 C15 C16 -145.3(19) . . C4 C3 C15 C16 -1(3) . . C14 C15 C16 C36 -1(4) . . C3 C15 C16 C36 141(2) . . C14 C15 C16 C17 -141(2) . . C3 C15 C16 C17 0(2) . . C36 C16 C17 C18 7(3) . . C15 C16 C17 C18 146.0(18) . . C36 C16 C17 C4 -138(2) . . C15 C16 C17 C4 1(2) . . C5 C4 C17 C18 -4(3) . . C3 C4 C17 C18 -146.7(17) . . C5 C4 C17 C16 141(3) . . C3 C4 C17 C16 -1(2) . . C16 C17 C18 C19 -146.5(18) . . C4 C17 C18 C19 -2(3) . . C16 C17 C18 C38 4(3) . . C4 C17 C18 C38 148.5(18) . . C17 C18 C19 C41 145(2) . . C38 C18 C19 C41 -7(3) . . C17 C18 C19 C20 0(3) . . C38 C18 C19 C20 -152.2(16) . . C6 C5 C20 C19 143(3) . . C4 C5 C20 C19 -16(4) . . C6 C5 C20 C21 8(4) . . C4 C5 C20 C21 -151(3) . . C18 C19 C20 C5 9(3) . . C41 C19 C20 C5 -143(2) . . C18 C19 C20 C21 149.2(17) . . C41 C19 C20 C21 -3.3(19) . . C5 C20 C21 C22 -5(3) . . C19 C20 C21 C22 -145(2) . . C5 C20 C21 C42 144(2) . . C19 C20 C21 C42 4(2) . . C6 C7 C22 C21 -3(4) . . C8 C7 C22 C21 142(2) . . C6 C7 C22 C23 -151(2) . . C8 C7 C22 C23 -6(4) . . C42 C21 C22 C7 -141(2) . . C20 C21 C22 C7 3(4) . . C42 C21 C22 C23 5(4) . . C20 C21 C22 C23 149(2) . . C7 C22 C23 C44 146(2) . . C21 C22 C23 C44 -4(4) . . C7 C22 C23 C24 11(4) . . C21 C22 C23 C24 -139(2) . . C44 C23 C24 C25 -145.4(18) . . C22 C23 C24 C25 -7(3) . . C44 C23 C24 C46 2(2) . . C22 C23 C24 C46 140(2) . . C46 C24 C25 C26 10(3) . . C23 C24 C25 C26 151(2) . . C46 C24 C25 C8 -143(2) . . C23 C24 C25 C8 -2(3) . . C9 C8 C25 C26 -6(3) . . C7 C8 C25 C26 -145(2) . . C9 C8 C25 C24 146(2) . . C7 C8 C25 C24 6(3) . . C24 C25 C26 C27 -155.3(18) . . C8 C25 C26 C27 1(3) . . C24 C25 C26 C48 -5(3) . . C8 C25 C26 C48 150.8(19) . . C25 C26 C27 C28 152(2) . . C48 C26 C27 C28 0(2) . . C25 C26 C27 C10 12(3) . . C48 C26 C27 C10 -139.7(18) . . C11 C10 C27 C28 5(3) . . C9 C10 C27 C28 -154(2) . . C11 C10 C27 C26 141(2) . . C9 C10 C27 C26 -18(3) . . C26 C27 C28 C29 -152(2) . . C10 C27 C28 C29 -4(4) . . C26 C27 C28 C49 -1(3) . . C10 C27 C28 C49 147.3(19) . . C27 C28 C29 C30 1(4) . . C49 C28 C29 C30 -147(2) . . C27 C28 C29 C52 144(2) . . C49 C28 C29 C52 -5(4) . . C28 C29 C30 C31 132(2) . . C52 C29 C30 C31 -15(2) . . C28 C29 C30 C11 1(3) . . C52 C29 C30 C11 -146.1(17) . . C10 C11 C30 C29 0(3) . . C12 C11 C30 C29 143.6(16) . . C10 C11 C30 C31 -144.0(18) . . C12 C11 C30 C31 0(2) . . C29 C30 C31 C32 9(3) . . C11 C30 C31 C32 144.6(18) . . C29 C30 C31 C13 -137.0(19) . . C11 C30 C31 C13 -2(2) . . C14 C13 C31 C32 -5(3) . . C12 C13 C31 C32 -147.1(17) . . C14 C13 C31 C30 145(2) . . C12 C13 C31 C30 3(2) . . C30 C31 C32 C33 -145.2(19) . . C13 C31 C32 C33 0(3) . . C30 C31 C32 C53 1(3) . . C13 C31 C32 C53 146(2) . . C31 C32 C33 C34 6(3) . . C53 C32 C33 C34 -135(2) . . C31 C32 C33 C56 141(2) . . C53 C32 C33 C56 0(3) . . C32 C33 C34 C35 150(2) . . C56 C33 C34 C35 7(3) . . C32 C33 C34 C14 -7(4) . . C56 C33 C34 C14 -150(2) . . C13 C14 C34 C33 3(4) . . C15 C14 C34 C33 156(2) . . C13 C14 C34 C35 -152(3) . . C15 C14 C34 C35 1(4) . . C33 C34 C35 C36 -142(2) . . C14 C34 C35 C36 12(4) . . C33 C34 C35 C57 -15(3) . . C14 C34 C35 C57 139(3) . . C17 C16 C36 C37 -12(4) . . C15 C16 C36 C37 -145(2) . . C17 C16 C36 C35 150(2) . . C15 C16 C36 C35 17(4) . . C34 C35 C36 C37 143(3) . . C57 C35 C36 C37 23(3) . . C34 C35 C36 C16 -21(4) . . C57 C35 C36 C16 -141(3) . . C16 C36 C37 C38 3(4) . . C35 C36 C37 C38 -161(2) . . C16 C36 C37 C59 138(2) . . C35 C36 C37 C59 -26(4) . . C36 C37 C38 C39 146(2) . . C59 C37 C38 C39 -2.0(19) . . C36 C37 C38 C18 9(3) . . C59 C37 C38 C18 -139.1(18) . . C19 C18 C38 C39 6(3) . . C17 C18 C38 C39 -147.2(18) . . C19 C18 C38 C37 140.9(19) . . C17 C18 C38 C37 -13(3) . . C37 C38 C39 C40 -144.6(15) . . C18 C38 C39 C40 -6(3) . . C37 C38 C39 C60 8(2) . . C18 C38 C39 C60 147.2(17) . . C38 C39 C40 C41 4(2) . . C60 C39 C40 C41 -149.8(17) . . C38 C39 C40 C63 143.3(17) . . C60 C39 C40 C63 -10(2) . . C39 C40 C41 C42 144.8(18) . . C63 C40 C41 C42 -3(2) . . C39 C40 C41 C19 -3(2) . . C63 C40 C41 C19 -150.9(16) . . C18 C19 C41 C40 5(3) . . C20 C19 C41 C40 153.5(16) . . C18 C19 C41 C42 -147.3(19) . . C20 C19 C41 C42 1(2) . . C40 C41 C42 C43 -7(3) . . C19 C41 C42 C43 142.2(18) . . C40 C41 C42 C21 -147.1(19) . . C19 C41 C42 C21 2(2) . . C22 C21 C42 C43 -3(3) . . C20 C21 C42 C43 -150.5(16) . . C22 C21 C42 C41 143(2) . . C20 C21 C42 C41 -4(2) . . C41 C42 C43 C44 -136.7(19) . . C21 C42 C43 C44 1(2) . . C41 C42 C43 C64 11(3) . . C21 C42 C43 C64 148.6(16) . . C42 C43 C44 C23 -1(3) . . C64 C43 C44 C23 -143.7(18) . . C42 C43 C44 C45 141.6(19) . . C64 C43 C44 C45 -1(2) . . C24 C23 C44 C43 144.7(17) . . C22 C23 C44 C43 2(3) . . C24 C23 C44 C45 -1(2) . . C22 C23 C44 C45 -144(2) . . C43 C44 C45 C66 1(3) . . C23 C44 C45 C66 149(2) . . C43 C44 C45 C46 -148.2(17) . . C23 C44 C45 C46 0(2) . . C25 C24 C46 C47 -7(4) . . C23 C24 C46 C47 -149(2) . . C25 C24 C46 C45 140(2) . . C23 C24 C46 C45 -2(2) . . C66 C45 C46 C47 -4(4) . . C44 C45 C46 C47 147(2) . . C66 C45 C46 C24 -150(2) . . C44 C45 C46 C24 2(2) . . C24 C46 C47 C68 146(2) . . C45 C46 C47 C68 5(4) . . C24 C46 C47 C48 -2(3) . . C45 C46 C47 C48 -142(2) . . C68 C47 C48 C49 -3(4) . . C46 C47 C48 C49 145(2) . . C68 C47 C48 C26 -143(2) . . C46 C47 C48 C26 6(3) . . C25 C26 C48 C47 -2(3) . . C27 C26 C48 C47 147(2) . . C25 C26 C48 C49 -149(2) . . C27 C26 C48 C49 0(2) . . C47 C48 C49 C50 1(3) . . C26 C48 C49 C50 148(2) . . C47 C48 C49 C28 -148(2) . . C26 C48 C49 C28 0(2) . . C29 C28 C49 C50 4(4) . . C27 C28 C49 C50 -148(2) . . C29 C28 C49 C48 152(2) . . C27 C28 C49 C48 1(3) . . C48 C49 C50 C69 3(3) . . C28 C49 C50 C69 149(2) . . C48 C49 C50 C51 -150(2) . . C28 C49 C50 C51 -4(3) . . C48 C49 C50 C71 -108(3) . . C28 C49 C50 C71 37(5) . . C49 C50 C51 C52 7(3) . . C69 C50 C51 C52 -141.9(18) . . C71 C50 C51 C52 -148(2) . . C49 C50 C51 C71 155.3(19) . . C69 C50 C51 C71 6(2) . . C71 C51 C52 C29 -136(2) . . C50 C51 C52 C29 -8(3) . . C71 C51 C52 C53 11(3) . . C50 C51 C52 C53 139(2) . . C30 C29 C52 C51 155.6(17) . . C28 C29 C52 C51 7(3) . . C30 C29 C52 C53 14(2) . . C28 C29 C52 C53 -135(2) . . C31 C32 C53 C54 -155.2(19) . . C33 C32 C53 C54 -8(3) . . C31 C32 C53 C52 -1(3) . . C33 C32 C53 C52 146(2) . . C51 C52 C53 C32 -151(2) . . C29 C52 C53 C32 -7(3) . . C51 C52 C53 C54 4(2) . . C29 C52 C53 C54 147.9(18) . . C32 C53 C54 C72 135(2) . . C52 C53 C54 C72 -24(3) . . C32 C53 C54 C55 13(3) . . C52 C53 C54 C55 -146(2) . . C72 C54 C55 C56 -153(3) . . C53 C54 C55 C56 -9(4) . . C72 C54 C55 C74 -6(2) . . C53 C54 C55 C74 138(2) . . C53 C54 C55 C72 144(2) . . C74 C55 C56 C33 -150.6(19) . . C54 C55 C56 C33 0(4) . . C72 C55 C56 C33 -44(6) . . C74 C55 C56 C57 -10(4) . . C54 C55 C56 C57 140.8(19) . . C72 C55 C56 C57 96(3) . . C32 C33 C56 C55 4(4) . . C34 C33 C56 C55 147(3) . . C32 C33 C56 C57 -140(2) . . C34 C33 C56 C57 3(3) . . C36 C35 C57 C58 -9(4) . . C34 C35 C57 C58 -134(2) . . C36 C35 C57 C56 140(2) . . C34 C35 C57 C56 15(2) . . C55 C56 C57 C58 -5(4) . . C33 C56 C57 C58 139(2) . . C55 C56 C57 C35 -156(3) . . C33 C56 C57 C35 -12(3) . . C35 C57 C58 C75 161(3) . . C56 C57 C58 C75 16(4) . . C35 C57 C58 C59 -8(4) . . C56 C57 C58 C59 -154(2) . . C75 C58 C59 C60 -7(4) . . C57 C58 C59 C60 163(2) . . C75 C58 C59 C37 -162(2) . . C57 C58 C59 C37 9(3) . . C36 C37 C59 C58 9(3) . . C38 C37 C59 C58 150.5(18) . . C36 C37 C59 C60 -146(2) . . C38 C37 C59 C60 -5(2) . . C58 C59 C60 C61 -8(3) . . C37 C59 C60 C61 143.6(16) . . C58 C59 C60 C39 -143.1(19) . . C37 C59 C60 C39 9(2) . . C40 C39 C60 C61 15(3) . . C38 C39 C60 C61 -141.5(19) . . C40 C39 C60 C59 147.1(13) . . C38 C39 C60 C59 -9(2) . . C59 C60 C61 C62 -139.1(16) . . C39 C60 C61 C62 -18(3) . . C59 C60 C61 C76 12(2) . . C39 C60 C61 C76 133.2(18) . . C59 C60 C61 C78 -107(3) . . C39 C60 C61 C78 14(5) . . C60 C61 C62 C63 17(2) . . C76 C61 C62 C63 -131.0(13) . . C78 C61 C62 C63 -148.0(17) . . C60 C61 C62 C78 165.2(16) . . C76 C61 C62 C78 17.0(15) . . C78 C62 C63 C64 15(2) . . C61 C62 C63 C64 141.3(13) . . C78 C62 C63 C40 -138.7(18) . . C61 C62 C63 C40 -12.5(18) . . C41 C40 C63 C64 8(2) . . C39 C40 C63 C64 -136.8(14) . . C41 C40 C63 C62 154.2(14) . . C39 C40 C63 C62 10(2) . . C62 C63 C64 C43 -150.5(13) . . C40 C63 C64 C43 -3(2) . . C62 C63 C64 C65 -2.3(15) . . C40 C63 C64 C65 144.9(14) . . C42 C43 C64 C63 -6.1(19) . . C44 C43 C64 C63 142.8(14) . . C42 C43 C64 C65 -152.5(15) . . C44 C43 C64 C65 -3(2) . . C63 C64 C65 C66 -140.9(15) . . C43 C64 C65 C66 10(2) . . C63 C64 C65 C79 -12(2) . . C43 C64 C65 C79 138.1(15) . . C46 C45 C66 C67 -4(3) . . C44 C45 C66 C67 -151(2) . . C46 C45 C66 C65 151.0(19) . . C44 C45 C66 C65 4(3) . . C46 C45 C66 C79 112(3) . . C44 C45 C66 C79 -35(5) . . C64 C65 C66 C45 -10(2) . . C79 C65 C66 C45 -157.4(17) . . C64 C65 C66 C67 141.6(16) . . C79 C65 C66 C67 -6.2(18) . . C64 C65 C66 C79 147.8(17) . . C45 C66 C67 C80 146.3(18) . . C65 C66 C67 C80 -4(2) . . C79 C66 C67 C80 -9.0(12) . . C45 C66 C67 C68 11(3) . . C65 C66 C67 C68 -140.0(18) . . C79 C66 C67 C68 -144.7(19) . . C48 C47 C68 C69 1(3) . . C46 C47 C68 C69 -144(2) . . C48 C47 C68 C67 146(2) . . C46 C47 C68 C67 1(3) . . C66 C67 C68 C47 -9(3) . . C80 C67 C68 C47 -141(2) . . C66 C67 C68 C69 134.6(18) . . C80 C67 C68 C69 3(2) . . C47 C68 C69 C70 144(2) . . C67 C68 C69 C70 1(3) . . C47 C68 C69 C50 3(3) . . C67 C68 C69 C50 -139.3(18) . . C49 C50 C69 C70 -152.9(18) . . C51 C50 C69 C70 -4(3) . . C71 C50 C69 C70 1.1(13) . . C49 C50 C69 C68 -6(3) . . C51 C50 C69 C68 144(2) . . C71 C50 C69 C68 148(2) . . C68 C69 C70 C81 -1(3) . . C50 C69 C70 C81 147.9(16) . . C68 C69 C70 C71 -150.3(16) . . C50 C69 C70 C71 -1.5(17) . . C52 C51 C71 C72 -9(3) . . C50 C51 C71 C72 -149.1(14) . . C52 C51 C71 C70 132(2) . . C50 C51 C71 C70 -8(2) . . C52 C51 C71 C50 141(3) . . C81 C70 C71 C72 13(3) . . C69 C70 C71 C72 148.5(12) . . C81 C70 C71 C51 -128(2) . . C69 C70 C71 C51 7(2) . . C81 C70 C71 C50 -134(2) . . C69 C70 C71 C50 1.1(13) . . C49 C50 C71 C72 5(4) . . C69 C50 C71 C72 -113.7(19) . . C51 C50 C71 C72 61(2) . . C49 C50 C71 C51 -56(3) . . C69 C50 C71 C51 -174.7(19) . . C49 C50 C71 C70 118(3) . . C69 C50 C71 C70 -1.1(13) . . C51 C50 C71 C70 173.6(17) . . C51 C71 C72 C54 -7.6(16) . . C70 C71 C72 C54 -157.0(13) . . C50 C71 C72 C54 -52(2) . . C51 C71 C72 C73 152.2(15) . . C70 C71 C72 C73 2.7(15) . . C50 C71 C72 C73 107.3(17) . . C51 C71 C72 C55 27(3) . . C70 C71 C72 C55 -122(2) . . C50 C71 C72 C55 -18(4) . . C53 C54 C72 C71 26(2) . . C55 C54 C72 C71 162.4(14) . . C53 C54 C72 C73 -127(2) . . C55 C54 C72 C73 9(2) . . C53 C54 C72 C55 -136(2) . . C56 C55 C72 C71 16(6) . . C74 C55 C72 C71 131(3) . . C54 C55 C72 C71 -44(3) . . C56 C55 C72 C54 60(4) . . C74 C55 C72 C54 175.0(19) . . C56 C55 C72 C73 -113(4) . . C74 C55 C72 C73 1.6(14) . . C54 C55 C72 C73 -173.4(15) . . C71 C72 C73 C82 -15(3) . . C54 C72 C73 C82 139(2) . . C55 C72 C73 C82 146(3) . . C71 C72 C73 C74 -162.0(13) . . C54 C72 C73 C74 -9(2) . . C55 C72 C73 C74 -1.5(13) . . C56 C55 C74 C75 17(3) . . C54 C55 C74 C75 -130(3) . . C72 C55 C74 C75 -135(3) . . C56 C55 C74 C73 151(3) . . C54 C55 C74 C73 3(3) . . C72 C55 C74 C73 -1.6(14) . . C82 C73 C74 C75 -10(3) . . C72 C73 C74 C75 144.3(18) . . C82 C73 C74 C55 -152(2) . . C72 C73 C74 C55 2.1(18) . . C59 C58 C75 C74 160(2) . . C57 C58 C75 C74 -10(4) . . C59 C58 C75 C76 16(4) . . C57 C58 C75 C76 -154(2) . . C55 C74 C75 C58 -7(4) . . C73 C74 C75 C58 -138(2) . . C55 C74 C75 C76 136(2) . . C73 C74 C75 C76 6(3) . . C58 C75 C76 C77 141(2) . . C74 C75 C76 C77 -1(4) . . C58 C75 C76 C61 -11(4) . . C74 C75 C76 C61 -153.2(18) . . C60 C61 C76 C77 -161.0(16) . . C62 C61 C76 C77 -12.3(19) . . C78 C61 C76 C77 0.6(13) . . C60 C61 C76 C75 -4(3) . . C62 C61 C76 C75 145(2) . . C78 C61 C76 C75 158(2) . . C75 C76 C77 C82 0(3) . . C61 C76 C77 C82 156.5(16) . . C75 C76 C77 C78 -158(2) . . C61 C76 C77 C78 -0.7(17) . . C63 C62 C78 C79 -12(3) . . C61 C62 C78 C79 -149.8(14) . . C63 C62 C78 C77 119(2) . . C61 C62 C78 C77 -19(2) . . C63 C62 C78 C61 138(2) . . C82 C77 C78 C79 9(4) . . C76 C77 C78 C79 148.0(13) . . C82 C77 C78 C62 -124(3) . . C76 C77 C78 C62 15(2) . . C82 C77 C78 C61 -138(3) . . C76 C77 C78 C61 0.5(13) . . C60 C61 C78 C79 20(5) . . C62 C61 C78 C79 60.7(19) . . C76 C61 C78 C79 -105(2) . . C60 C61 C78 C62 -41(4) . . C76 C61 C78 C62 -165.6(13) . . C60 C61 C78 C77 124(4) . . C62 C61 C78 C77 165.1(16) . . C76 C61 C78 C77 -0.5(13) . . C62 C78 C79 C65 -3.3(17) . . C77 C78 C79 C65 -146.0(13) . . C61 C78 C79 C65 -48(2) . . C62 C78 C79 C80 142.6(14) . . C77 C78 C79 C80 -0.1(15) . . C61 C78 C79 C80 98.0(19) . . C62 C78 C79 C66 33(3) . . C77 C78 C79 C66 -110.2(16) . . C61 C78 C79 C66 -12(3) . . C64 C65 C79 C78 16(2) . . C66 C65 C79 C78 156.3(12) . . C64 C65 C79 C80 -123.3(18) . . C66 C65 C79 C80 17.1(15) . . C64 C65 C79 C66 -140(2) . . C45 C66 C79 C78 3(4) . . C67 C66 C79 C78 126(2) . . C65 C66 C79 C78 -49(2) . . C45 C66 C79 C65 51(3) . . C67 C66 C79 C65 174.9(15) . . C45 C66 C79 C80 -115(3) . . C67 C66 C79 C80 8.7(12) . . C65 C66 C79 C80 -166.2(13) . . C66 C67 C80 C81 -149.7(17) . . C68 C67 C80 C81 -7(3) . . C66 C67 C80 C79 11.7(16) . . C68 C67 C80 C79 154.0(14) . . C78 C79 C80 C81 -6(3) . . C65 C79 C80 C81 133(2) . . C66 C79 C80 C81 146(3) . . C78 C79 C80 C67 -159.9(12) . . C65 C79 C80 C67 -21.1(18) . . C66 C79 C80 C67 -8.5(12) . . C71 C70 C81 C80 127(2) . . C69 C70 C81 C80 -5(3) . . C71 C70 C81 C82 -18(3) . . C69 C70 C81 C82 -149.2(16) . . C67 C80 C81 C70 9(3) . . C79 C80 C81 C70 -141(2) . . C67 C80 C81 C82 154.6(18) . . C79 C80 C81 C82 5(3) . . C72 C73 C82 C77 -131(2) . . C74 C73 C82 C77 10(4) . . C72 C73 C82 C81 11(3) . . C74 C73 C82 C81 151.6(18) . . C76 C77 C82 C73 -4(3) . . C78 C77 C82 C73 132(3) . . C76 C77 C82 C81 -146.9(17) . . C78 C77 C82 C81 -11(4) . . C70 C81 C82 C73 4(2) . . C80 C81 C82 C73 -148(2) . . C70 C81 C82 C77 155(2) . . C80 C81 C82 C77 2(2) . . C87 C83 C84 C85 146.6(13) . . C83 C83 C84 C85 0.8(15) 6_565 . C87 C83 C84 C90 1.1(18) . . C83 C83 C84 C90 -144.7(8) 6_565 . C83 C84 C85 C93 -142.9(15) . . C90 C84 C85 C93 4.7(15) . . C83 C84 C85 C85 -0.8(15) . 6_565 C90 C84 C85 C85 146.8(7) . 6_565 C83 C83 C87 C86 0.7(11) 6_565 . C84 C83 C87 C86 -147.8(14) . . C83 C83 C87 C88 145.9(10) 6_565 . C84 C83 C87 C88 -3(2) . . C95 C86 C87 C83 145.3(15) . . C87 C86 C87 C83 -1.2(18) 6_565 . C95 C86 C87 C88 -1(2) . . C87 C86 C87 C88 -147.5(12) 6_565 . C83 C87 C88 C97 -141.8(14) . . C86 C87 C88 C97 -1.1(19) . . C83 C87 C88 C89 2.6(19) . . C86 C87 C88 C89 143.3(13) . . C97 C88 C89 C100 -4(2) . . C87 C88 C89 C100 -146.7(13) . . C97 C88 C89 C90 141.8(13) . . C87 C88 C89 C90 -1(2) . . C100 C89 C90 C91 0.0(13) . . C88 C89 C90 C91 -150.1(13) . . C100 C89 C90 C84 150.1(11) . . C88 C89 C90 C84 0.1(19) . . C83 C84 C90 C89 0.1(16) . . C85 C84 C90 C89 -149.0(10) . . C83 C84 C90 C91 142.7(13) . . C85 C84 C90 C91 -6.5(17) . . C89 C90 C91 C101 3.0(14) . . C84 C90 C91 C101 -142.2(13) . . C89 C90 C91 C92 146.7(10) . . C84 C90 C91 C92 1.5(18) . . C101 C91 C92 C104 -11.1(16) . . C90 C91 C92 C104 -151.9(11) . . C101 C91 C92 C93 146.0(11) . . C90 C91 C92 C93 5.2(14) . . C85 C85 C93 C94 1.1(10) 6_565 . C84 C85 C93 C94 146.4(11) . . C85 C85 C93 C92 -143.3(10) 6_565 . C84 C85 C93 C92 2.0(18) . . C104 C92 C93 C85 148.8(12) . . C91 C92 C93 C85 -7.3(16) . . C104 C92 C93 C94 7.6(16) . . C91 C92 C93 C94 -148.6(11) . . C85 C93 C94 C106 -150.4(13) . . C92 C93 C94 C106 -1.8(18) . . C85 C93 C94 C93 -1.8(16) . 6_565 C92 C93 C94 C93 146.8(8) . 6_565 C87 C86 C95 C96 -146.1(12) . 6_565 C87 C86 C95 C96 -4(2) 6_565 6_565 C87 C86 C95 C96 4(2) . . C87 C86 C95 C96 146.1(12) 6_565 . C86 C95 C96 C97 -4.6(19) . . C96 C95 C96 C97 147.1(11) 6_565 . C86 C95 C96 C108 -148.8(14) . . C96 C95 C96 C108 3(2) 6_565 . C87 C88 C97 C96 0(2) . . C89 C88 C97 C96 -141.2(12) . . C87 C88 C97 C98 148.9(12) . . C89 C88 C97 C98 7.3(19) . . C108 C96 C97 C88 151.5(13) . . C95 C96 C97 C88 2.4(17) . . C108 C96 C97 C98 2.6(13) . . C95 C96 C97 C98 -146.5(11) . . C88 C97 C98 C99 -12.9(17) . . C96 C97 C98 C99 139.2(11) . . C88 C97 C98 C109 -153.4(12) . . C96 C97 C98 C109 -1.4(12) . . C97 C98 C99 C100 13.7(17) . . C109 C98 C99 C100 144.1(12) . . C97 C98 C99 C112 -137.2(12) . . C109 C98 C99 C112 -6.8(19) . . C98 C99 C100 C89 -8.7(17) . . C112 C99 C100 C89 143.5(12) . . C98 C99 C100 C101 -152.3(10) . . C112 C99 C100 C101 -0.1(15) . . C90 C89 C100 C99 -147.5(11) . . C88 C89 C100 C99 4(2) . . C90 C89 C100 C101 -2.8(13) . . C88 C89 C100 C101 148.9(12) . . C90 C91 C101 C102 141.9(11) . . C92 C91 C101 C102 0.0(17) . . C90 C91 C101 C100 -4.4(13) . . C92 C91 C101 C100 -146.3(10) . . C99 C100 C101 C102 5.1(15) . . C89 C100 C101 C102 -140.6(12) . . C99 C100 C101 C91 150.2(11) . . C89 C100 C101 C91 4.5(12) . . C91 C101 C102 C103 12.4(16) . . C100 C101 C102 C103 150.9(11) . . C91 C101 C102 C113 -145.6(12) . . C100 C101 C102 C113 -7.0(17) . . C101 C102 C103 C116 -151.0(11) . . C113 C102 C103 C116 6.3(18) . . C101 C102 C103 C104 -15.5(17) . . C113 C102 C103 C104 141.9(12) . . C93 C92 C104 C105 -7.9(15) . . C91 C92 C104 C105 147.4(10) . . C93 C92 C104 C103 -147.0(10) . . C91 C92 C104 C103 8.4(15) . . C102 C103 C104 C92 5.0(17) . . C116 C103 C104 C92 146.9(11) . . C102 C103 C104 C105 -136.5(12) . . C116 C103 C104 C105 5.4(13) . . C92 C104 C105 C106 2.6(15) . . C103 C104 C105 C106 143.3(11) . . C92 C104 C105 C117 -144.3(10) . . C103 C104 C105 C117 -3.6(13) . . C93 C94 C106 C105 -3.2(18) . . C93 C94 C106 C105 -147.8(11) 6_565 . C93 C94 C106 C105 147.8(11) . 6_565 C93 C94 C106 C105 3.2(18) 6_565 6_565 C104 C105 C106 C94 3.0(16) . . C117 C105 C106 C94 144.7(12) . . C104 C105 C106 C105 -149.6(10) . 6_565 C117 C105 C106 C105 -7.9(19) . 6_565 C97 C96 C108 C109 -2.4(13) . . C95 C96 C108 C109 144.3(13) . . C97 C96 C108 C107 -142.4(11) . . C95 C96 C108 C107 4.3(18) . . C119 C107 C108 C109 11(2) . . C108 C107 C108 C109 -141.9(12) 6_565 . C119 C107 C108 C96 141.2(14) . . C108 C107 C108 C96 -11(2) 6_565 . C96 C108 C109 C98 1.7(16) . . C107 C108 C109 C98 139.5(15) . . C99 C98 C109 C108 -141.3(14) . . C97 C98 C109 C108 -0.3(16) . . C123 C111 C112 C113 -10(2) . . C123 C111 C112 C99 146.7(15) . . C100 C99 C112 C111 -155.5(13) . . C98 C99 C112 C111 -4.1(18) . . C100 C99 C112 C113 -3.0(18) . . C98 C99 C112 C113 148.3(12) . . C101 C102 C113 C114 152.5(12) . . C103 C102 C113 C114 -3.8(18) . . C101 C102 C113 C112 3.7(16) . . C103 C102 C113 C112 -152.6(11) . . C111 C112 C113 C114 4.0(17) . . C99 C112 C113 C114 -148.2(12) . . C111 C112 C113 C102 153.5(13) . . C99 C112 C113 C102 1.3(17) . . C102 C113 C114 C124 -144.5(11) . . C112 C113 C114 C124 3.5(17) . . C102 C103 C116 C117 139.0(12) . . C104 C103 C116 C117 -5.2(12) . . C103 C116 C117 C105 3.3(12) . . C103 C116 C117 C118 -145.3(11) . . C104 C105 C117 C116 0.2(11) . . C106 C105 C117 C116 -145.8(11) . . C104 C105 C117 C118 147.9(11) . . C106 C105 C117 C118 1.8(17) . . C116 C117 C118 C127 1.1(17) . . C105 C117 C118 C127 -141.4(12) . . C116 C117 C118 C117 146.9(9) . 6_565 C105 C117 C118 C117 4.3(17) . 6_565 C108 C107 C119 C120 0(2) . . C108 C107 C119 C120 151.7(13) 6_565 . C108 C107 C119 C120 -151.7(13) . 6_565 C108 C107 C119 C120 0(2) 6_565 6_565 C107 C119 C120 C121 -148.6(15) . . C120 C119 C120 C121 0(3) 6_565 . C119 C120 C121 C123 150.7(13) . . C119 C120 C121 C128 7(3) . . C112 C111 C123 C124 6(2) . . C112 C111 C123 C121 -132.5(16) . . C120 C121 C123 C124 -151.2(10) . . C128 C121 C123 C124 -9(3) . . C120 C121 C123 C111 -10.9(16) . . C128 C121 C123 C111 132(2) . . C111 C123 C124 C125 -134.7(14) . . C121 C123 C124 C125 8.4(15) . . C111 C123 C124 C114 2.0(15) . . C121 C123 C124 C114 145.1(11) . . C113 C114 C124 C123 -6.8(17) . . C113 C114 C124 C125 139.3(13) . . C123 C124 C125 C129 -11(2) . . C114 C124 C125 C129 -151.6(15) . . C123 C124 C125 C126 148.8(10) . . C114 C124 C125 C126 8.1(15) . . C129 C125 C126 C127 3(3) . . C124 C125 C126 C127 -152.6(12) . . C117 C118 C127 C126 144.8(11) . 6_565 C117 C118 C127 C126 1.8(18) 6_565 6_565 C117 C118 C127 C126 -1.8(18) . . C117 C118 C127 C126 -144.8(11) 6_565 . C125 C126 C127 C118 144.0(14) . . C125 C126 C127 C126 -2(2) . 6_565 C123 C121 C128 C129 12(5) . . C120 C121 C128 C129 148(3) . . C123 C121 C128 C121 -148.8(18) . 6_565 C120 C121 C128 C121 -13(4) . 6_565 C121 C128 C129 C125 14(4) 6_565 6_565 C121 C128 C129 C125 -147(3) . 6_565 C121 C128 C129 C125 147(3) 6_565 . C121 C128 C129 C125 -14(4) . . C124 C125 C129 C128 13(3) . . C126 C125 C129 C128 -142(2) . . C124 C125 C129 C125 150.6(10) . 6_565 C126 C125 C129 C125 -4(3) . 6_565 N3 Ni1 N1 C131 88.3(3) . 6_565 N2 Ni1 N1 C131 176.9(3) . 6_565 N2 Ni1 N1 C131 -0.4(3) 6_565 6_565 N3 Ni1 N1 C131 -88.3(3) . . N2 Ni1 N1 C131 0.4(3) . . N2 Ni1 N1 C131 -176.9(3) 6_565 . N3 Ni1 N2 C136 0.1(3) . . N1 Ni1 N2 C136 -178.0(3) . . N2 Ni1 N2 C136 -85(3) 6_565 . N3 Ni1 N2 C133 178.2(3) . . N1 Ni1 N2 C133 0.1(3) . . N2 Ni1 N2 C133 93(3) 6_565 . N1 Ni1 N3 C138 -87.7(3) . 6_565 N2 Ni1 N3 C138 -176.3(3) . 6_565 N2 Ni1 N3 C138 1.0(3) 6_565 6_565 N1 Ni1 N3 C138 87.7(3) . . N2 Ni1 N3 C138 -1.0(3) . . N2 Ni1 N3 C138 176.3(3) 6_565 . C131 N1 C131 C132 -178.8(2) 6_565 . Ni1 N1 C131 C132 -1.7(5) . . C131 N1 C131 C130 -1.4(5) 6_565 . Ni1 N1 C131 C130 175.8(3) . . C130 C130 C131 C132 178.4(3) 6_565 . C140 C130 C131 C132 1.7(5) . . C130 C130 C131 N1 0.9(3) 6_565 . C140 C130 C131 N1 -175.9(3) . . N1 C131 C132 C133 2.5(5) . . C130 C131 C132 C133 -174.7(3) . . C131 C132 C133 N2 -2.0(5) . . C131 C132 C133 C134 176.5(3) . . C136 N2 C133 C132 179.1(3) . . Ni1 N2 C133 C132 0.7(4) . . C136 N2 C133 C134 0.4(3) . . Ni1 N2 C133 C134 -178.0(2) . . C132 C133 C134 C135 -179.1(3) . . N2 C133 C134 C135 -0.4(4) . . C132 C133 C134 C142 -1.7(5) . . N2 C133 C134 C142 177.0(3) . . C133 C134 C135 C136 0.2(4) . . C142 C134 C135 C136 -177.1(3) . . C133 C134 C135 C144 178.4(3) . . C142 C134 C135 C144 1.1(6) . . C133 N2 C136 C137 -178.8(3) . . Ni1 N2 C136 C137 -0.4(4) . . C133 N2 C136 C135 -0.3(3) . . Ni1 N2 C136 C135 178.1(2) . . C134 C135 C136 N2 0.1(4) . . C144 C135 C136 N2 -178.3(3) . . C134 C135 C136 C137 178.6(3) . . C144 C135 C136 C137 0.3(5) . . N2 C136 C137 C138 1.5(5) . . C135 C136 C137 C138 -176.8(3) . . C136 C137 C138 N3 -2.5(5) . . C136 C137 C138 C139 175.2(3) . . C138 N3 C138 C137 178.5(2) 6_565 . Ni1 N3 C138 C137 2.3(5) . . C138 N3 C138 C139 0.6(4) 6_565 . Ni1 N3 C138 C139 -175.6(2) . . C137 C138 C139 C139 -178.3(3) . 6_565 N3 C138 C139 C139 -0.4(3) . 6_565 C137 C138 C139 C146 -2.6(5) . . N3 C138 C139 C146 175.4(3) . . C130 C130 C140 C141 -100.9(3) 6_565 . C131 C130 C140 C141 75.1(4) . . C135 C134 C142 C143 100.5(4) . . C133 C134 C142 C143 -76.4(4) . . C134 C135 C144 C145 -100.0(4) . . C136 C135 C144 C145 78.0(5) . . C139 C139 C146 C147 94.5(4) 6_565 . C138 C139 C146 C147 -80.2(5) . . C153 C148 C149 C150 0.0 . . C148 C149 C150 C151 0.0 . . C149 C150 C151 C152 0.0 . . C150 C151 C152 C153 0.0 . . C151 C152 C153 C148 0.0 . . C149 C148 C153 C152 0.0 . . C173 C168 C169 C170 0.0 . . C168 C169 C170 C171 0.0 . . C169 C170 C171 C172 0.0 . . C170 C171 C172 C173 0.0 . . C169 C168 C173 C172 0.0 . . C171 C172 C173 C168 0.0 . . C179 C174 C175 C176 0.0 . . C174 C175 C176 C177 0.0 . . C175 C176 C177 C178 0.0 . . C176 C177 C178 C179 0.0 . . C175 C174 C179 C178 0.0 . . C177 C178 C179 C174 0.0 . .