#------------------------------------------------------------------------------ #$Date: 2019-12-20 12:28:44 +0200 (Fri, 20 Dec 2019) $ #$Revision: 245431 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556695.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_1556695 loop_ _publ_author_name 'Wang, D.' 'Moutet, J.' 'Tricoire, M.' 'Cordier, M.' 'Nocton, G.' _publ_section_title ; Reactive Heterobimetallic Complex Combining Divalent Ytterbium and Dimethyl Nickel Fragments ; _journal_name_full Inorganics _journal_page_first 58 _journal_paper_doi 10.3390/inorganics7050058 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety 'C30 H42 N4 Ni Yb, C7 H8' _chemical_formula_sum 'C37 H50 N4 Ni Yb' _chemical_formula_weight 782.56 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 103.204(2) _cell_angle_beta 94.650(2) _cell_angle_gamma 93.872(2) _cell_formula_units_Z 2 _cell_length_a 9.4362(7) _cell_length_b 10.7558(7) _cell_length_c 17.0271(12) _cell_measurement_reflns_used 9472 _cell_measurement_temperature 150.0(1) _cell_measurement_theta_max 26.6696 _cell_measurement_theta_min 2.4695 _cell_volume 1670.3(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution SHELXT(Sheldrick,2014) _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Kappa APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_unetI/netI 0.0402 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 26666 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 26.369 _diffrn_reflns_theta_min 2.544 _exptl_absorpt_coefficient_mu 3.377 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6046 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'red purple' _exptl_crystal_density_diffrn 1.556 _exptl_crystal_description plate _exptl_crystal_F_000 796 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.538 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.092 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 404 _refine_ls_number_reflns 6781 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.945 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.0236 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.1167P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.0588 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6241 _reflns_number_total 6781 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file Inorganics-2019-7-58.cif _cod_data_source_block 2 _cod_database_code 1556695 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.451 _shelx_estimated_absorpt_t_max 0.729 _shelx_res_file ; aj258_a.res created by SHELXL-2014/7 TITL aj258_a.res in P-1 CELL 0.71069 9.4362 10.7558 17.0271 103.204 94.650 93.872 ZERR 2 0.0007 0.0007 0.0012 0.002 0.002 0.002 LATT 1 SFAC C H N NI YB UNIT 74 100 8 2 2 L.S. 5 FMAP 2 PLAN -20 ACTA EADP C44 C38 > C43 SHEL 20.0 0.80 OMIT 0 0 1 OMIT 1 1 0 OMIT 0 -1 2 OMIT -1 1 0 BOND $H CONF SIZE 0.28 0.14 0.10 TEMP -123 WGHT 0.034600 0.116700 FVAR 0.35881 RESI 0 YB1 5 0.641719 0.739139 0.272414 11.00000 0.01537 0.01620 = 0.01604 0.00437 -0.00184 -0.00060 NI1 4 0.160060 0.358502 0.180847 11.00000 0.01855 0.02258 = 0.03583 0.00278 -0.00148 -0.00437 N1 3 0.517244 0.571996 0.314535 11.00000 0.02138 0.01954 = 0.01800 0.00533 -0.00189 0.00012 N2 3 0.417816 0.690260 0.194953 11.00000 0.01855 0.01870 = 0.02220 0.00500 -0.00243 -0.00049 N3 3 0.224561 0.520328 0.156002 11.00000 0.01698 0.02541 = 0.02658 0.00242 -0.00264 -0.00105 N4 3 0.317177 0.408417 0.267499 11.00000 0.02109 0.01906 = 0.03201 0.00665 0.00415 0.00136 C1 1 0.553986 0.511850 0.372872 11.00000 0.02405 0.02735 = 0.02212 0.00817 -0.00160 0.00075 AFIX 43 H1 2 0.635954 0.545738 0.409658 11.00000 -1.20000 AFIX 0 C2 1 0.478163 0.403327 0.381712 11.00000 0.03531 0.03144 = 0.02784 0.01708 0.00239 0.00262 AFIX 43 H2 2 0.505009 0.363531 0.424395 11.00000 -1.20000 AFIX 0 C3 1 0.360634 0.353634 0.325996 11.00000 0.02981 0.02303 = 0.04044 0.01389 0.00983 0.00139 AFIX 43 H3 2 0.309279 0.276757 0.330227 11.00000 -1.20000 AFIX 0 C4 1 0.395073 0.519934 0.264225 11.00000 0.01949 0.01620 = 0.02220 0.00320 0.00274 0.00173 C5 1 0.345120 0.580189 0.203824 11.00000 0.01547 0.01948 = 0.02126 0.00203 -0.00233 0.00065 C6 1 0.361458 0.744109 0.137347 11.00000 0.02580 0.02411 = 0.02505 0.00908 -0.00032 0.00334 AFIX 43 H6 2 0.408996 0.820309 0.129368 11.00000 -1.20000 AFIX 0 C7 1 0.237181 0.693110 0.089269 11.00000 0.03129 0.03173 = 0.02866 0.00967 -0.00946 0.00348 AFIX 43 H7 2 0.196821 0.734360 0.050140 11.00000 -1.20000 AFIX 0 C8 1 0.173851 0.580038 0.100189 11.00000 0.02322 0.04001 = 0.02904 0.00368 -0.01248 0.00061 AFIX 43 H8 2 0.089709 0.542388 0.066328 11.00000 -1.20000 AFIX 0 C9 1 0.102960 0.201923 0.210769 11.00000 0.03945 0.03437 = 0.06456 0.01486 -0.00859 -0.01523 AFIX 137 H9A 2 0.070105 0.222084 0.265019 11.00000 -1.50000 H9B 2 0.184397 0.150020 0.210890 11.00000 -1.50000 H9C 2 0.025285 0.153894 0.171642 11.00000 -1.50000 AFIX 0 C10 1 0.012189 0.315612 0.091844 11.00000 0.02761 0.04684 = 0.04796 0.00456 -0.00878 -0.01263 AFIX 137 H10A 2 -0.038844 0.232926 0.091274 11.00000 -1.50000 H10B 2 0.054977 0.309947 0.040725 11.00000 -1.50000 H10C 2 -0.054829 0.382134 0.098232 11.00000 -1.50000 AFIX 0 C11 1 0.744575 0.676610 0.133528 11.00000 0.02843 0.02748 = 0.01949 0.00558 0.00606 0.00722 C12 1 0.706376 0.558785 0.153836 11.00000 0.03045 0.02271 = 0.02729 0.00214 0.00886 0.00582 C13 1 0.798925 0.552299 0.222612 11.00000 0.03825 0.03190 = 0.03210 0.01508 0.01664 0.01763 C14 1 0.893524 0.664149 0.244314 11.00000 0.02087 0.04364 = 0.02720 0.01163 0.00362 0.01113 C15 1 0.859635 0.741134 0.188576 11.00000 0.02288 0.02996 = 0.03051 0.01074 0.01020 0.00440 C16 1 0.681932 0.721198 0.061989 11.00000 0.04229 0.05422 = 0.02789 0.01747 0.00783 0.01383 AFIX 137 H16A 2 0.741703 0.699149 0.017229 11.00000 -1.50000 H16B 2 0.677830 0.814339 0.077102 11.00000 -1.50000 H16C 2 0.585351 0.679228 0.044915 11.00000 -1.50000 AFIX 0 C17 1 0.599089 0.455700 0.105593 11.00000 0.05132 0.02902 = 0.03935 -0.01117 0.01269 -0.00246 AFIX 137 H17A 2 0.524230 0.494229 0.078334 11.00000 -1.50000 H17B 2 0.556496 0.408061 0.141783 11.00000 -1.50000 H17C 2 0.646079 0.397107 0.064977 11.00000 -1.50000 AFIX 0 C18 1 0.805208 0.437812 0.259183 11.00000 0.06470 0.04630 = 0.06660 0.03828 0.03675 0.03504 AFIX 137 H18A 2 0.714652 0.384003 0.244327 11.00000 -1.50000 H18B 2 0.821756 0.466744 0.318335 11.00000 -1.50000 H18C 2 0.883312 0.388085 0.238717 11.00000 -1.50000 AFIX 0 C19 1 1.019726 0.682009 0.306446 11.00000 0.02369 0.08132 = 0.04431 0.01489 -0.00261 0.01592 AFIX 137 H19A 2 1.079602 0.610874 0.291921 11.00000 -1.50000 H19B 2 0.986664 0.683761 0.359752 11.00000 -1.50000 H19C 2 1.075432 0.763072 0.308291 11.00000 -1.50000 AFIX 0 C20 1 0.945079 0.859620 0.180017 11.00000 0.03842 0.03802 = 0.06141 0.01285 0.02004 -0.00718 AFIX 137 H20A 2 0.999346 0.838276 0.132770 11.00000 -1.50000 H20B 2 1.011150 0.893216 0.228913 11.00000 -1.50000 H20C 2 0.880434 0.924598 0.172789 11.00000 -1.50000 AFIX 0 C21 1 0.681945 0.873525 0.420287 11.00000 0.03218 0.01765 = 0.01859 -0.00026 -0.00428 -0.00501 C22 1 0.756156 0.946267 0.374672 11.00000 0.02900 0.02082 = 0.02193 0.00148 -0.00533 -0.00554 C23 1 0.653860 0.989041 0.323166 11.00000 0.03197 0.01484 = 0.02280 0.00131 -0.00200 -0.00121 C24 1 0.517285 0.943566 0.337998 11.00000 0.03074 0.01835 = 0.02262 -0.00063 -0.00117 0.00342 C25 1 0.534476 0.872657 0.398736 11.00000 0.02722 0.02006 = 0.02014 -0.00075 0.00303 -0.00003 C26 1 0.750157 0.819408 0.486809 11.00000 0.04079 0.03529 = 0.02579 0.00954 -0.00587 -0.00288 AFIX 137 H26A 2 0.826385 0.767371 0.466094 11.00000 -1.50000 H26B 2 0.678085 0.765850 0.505431 11.00000 -1.50000 H26C 2 0.790372 0.889801 0.532174 11.00000 -1.50000 AFIX 0 C27 1 0.912968 0.989691 0.390266 11.00000 0.03291 0.04123 = 0.03969 0.00921 -0.00914 -0.01122 AFIX 137 H27A 2 0.929894 1.059907 0.439001 11.00000 -1.50000 H27B 2 0.944466 1.019523 0.343736 11.00000 -1.50000 H27C 2 0.966667 0.917922 0.398215 11.00000 -1.50000 AFIX 0 C28 1 0.683037 1.078880 0.269131 11.00000 0.04734 0.02346 = 0.03455 0.01231 -0.00145 -0.00138 AFIX 137 H28A 2 0.639170 1.040200 0.214020 11.00000 -1.50000 H28B 2 0.786336 1.094771 0.268297 11.00000 -1.50000 H28C 2 0.642594 1.160141 0.289909 11.00000 -1.50000 AFIX 0 C29 1 0.377593 0.977650 0.304418 11.00000 0.03581 0.03056 = 0.03774 0.00405 -0.00379 0.01402 AFIX 137 H29A 2 0.345372 1.049906 0.343078 11.00000 -1.50000 H29B 2 0.306595 0.903672 0.295162 11.00000 -1.50000 H29C 2 0.389296 1.001703 0.253016 11.00000 -1.50000 AFIX 0 C30 1 0.415774 0.819494 0.437590 11.00000 0.03589 0.03354 = 0.03397 0.00188 0.01175 0.00234 AFIX 137 H30A 2 0.385417 0.887680 0.479952 11.00000 -1.50000 H30B 2 0.448781 0.750817 0.461718 11.00000 -1.50000 H30C 2 0.335150 0.785065 0.396623 11.00000 -1.50000 AFIX 66 PART -1 10.5 C31 1 0.069446 0.454323 0.450951 10.50000 0.03383 0.02978 = 0.03501 -0.00048 0.01636 0.01578 AFIX 43 H31 2 0.152943 0.459595 0.423812 10.50000 -1.20000 AFIX 65 C32 1 -0.026465 0.345518 0.427971 10.50000 0.06755 0.05106 = 0.04058 0.01692 0.01097 0.02551 AFIX 43 H32 2 -0.008518 0.276427 0.385126 10.50000 -1.20000 AFIX 65 C33 1 -0.148633 0.337805 0.467680 10.50000 0.02403 0.11654 = 0.08630 0.08094 -0.01222 -0.03318 AFIX 43 H33 2 -0.214184 0.263442 0.451974 10.50000 -1.20000 AFIX 65 C34 1 -0.174892 0.438896 0.530369 10.50000 0.03651 0.04949 = 0.03174 0.00881 0.00572 0.01164 AFIX 43 H34 2 -0.258390 0.433624 0.557508 10.50000 -1.20000 AFIX 65 C35 1 -0.078983 0.547701 0.553350 10.50000 0.05657 0.08550 = 0.05534 0.05252 0.01011 0.01872 AFIX 43 H35 2 -0.096930 0.616792 0.596196 10.50000 -1.20000 AFIX 65 C36 1 0.043186 0.555416 0.513642 10.50000 0.03536 0.04750 = 0.04456 0.03202 -0.00303 0.00848 AFIX 0 C37 1 0.145932 0.666543 0.537543 10.50000 0.07680 0.02664 = 0.04004 -0.00098 -0.01119 0.02855 AFIX 133 H37A 2 0.142236 0.715147 0.495358 10.50000 -1.50000 H37B 2 0.241930 0.638773 0.544821 10.50000 -1.50000 H37C 2 0.123252 0.721010 0.588646 10.50000 -1.50000 AFIX 66 PART 0 PART -1 10.5 C38 1 0.336913 0.007960 0.024859 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 C39 1 0.442662 0.095984 0.072020 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 AFIX 43 H39 2 0.418847 0.158500 0.117011 10.50000 -1.20000 AFIX 65 C40 1 0.583254 0.092537 0.053350 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 AFIX 43 H40 2 0.655528 0.152698 0.085582 10.50000 -1.20000 AFIX 65 C41 1 0.618099 0.001067 -0.012479 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 AFIX 43 H41 2 0.714188 -0.001288 -0.025238 10.50000 -1.20000 AFIX 65 C42 1 0.512351 -0.086957 -0.059640 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 AFIX 43 H42 2 0.536167 -0.149473 -0.104631 10.50000 -1.20000 AFIX 65 C43 1 0.371758 -0.083512 -0.040972 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 AFIX 43 H43 2 0.299484 -0.143673 -0.073204 10.50000 -1.20000 AFIX 0 C44 1 0.227315 0.009145 0.034274 10.50000 0.06562 0.03654 = 0.04373 0.02013 0.00431 0.00994 AFIX 137 H44A 2 0.206411 -0.040545 0.074207 10.50000 -1.50000 H44B 2 0.169104 -0.028752 -0.017036 10.50000 -1.50000 H44C 2 0.205082 0.097826 0.054356 10.50000 -1.50000 PART 0 AFIX 0 HKLF 4 REM aj258_a.res in P-1 REM R1 = 0.0236 for 6241 Fo > 4sig(Fo) and 0.0267 for all 6781 data REM 404 parameters refined using 0 restraints END WGHT 0.0258 0.0000 REM Highest difference peak 0.538, deepest hole -0.427, 1-sigma level 0.092 Q1 1 0.6263 0.7416 0.3229 11.00000 0.05 0.54 Q2 1 0.5480 0.0668 0.0542 11.00000 0.05 0.51 Q3 1 0.6583 0.7305 0.2128 11.00000 0.05 0.46 Q4 1 0.2114 0.0432 0.0100 11.00000 0.05 0.46 Q5 1 0.3374 -0.0454 -0.0148 11.00000 0.05 0.45 Q6 1 0.2571 0.0152 0.0725 11.00000 0.05 0.45 Q7 1 0.7469 0.6008 0.1303 11.00000 0.05 0.43 Q8 1 1.0187 0.4929 0.2863 11.00000 0.05 0.39 Q9 1 0.1822 0.2691 0.1955 11.00000 0.05 0.39 Q10 1 0.5332 0.5429 0.3403 11.00000 0.05 0.38 Q11 1 0.3486 0.0453 0.0608 11.00000 0.05 0.38 Q12 1 0.9420 0.9435 0.2204 11.00000 0.05 0.38 Q13 1 0.1648 0.3515 0.2281 11.00000 0.05 0.36 Q14 1 0.5536 0.6512 0.3360 11.00000 0.05 0.36 Q15 1 0.5831 0.9431 0.3141 11.00000 0.05 0.35 Q16 1 0.5594 0.7878 0.2609 11.00000 0.05 0.35 Q17 1 0.6764 0.9632 0.2856 11.00000 0.05 0.34 Q18 1 0.7206 0.6794 0.2742 11.00000 0.05 0.34 Q19 1 0.7443 0.5728 0.2253 11.00000 0.05 0.34 Q20 1 0.6068 0.8226 0.3187 11.00000 0.05 0.33 ; _shelx_res_checksum 8275 _shelx_hkl_file ; -2 0 0 272.87 16.30 -2 0 0 323.17 16.60 -2 0 0 311.07 16.40 2 0 0 315.17 16.70 2 0 0 314.77 16.60 2 0 0 317.87 16.40 2 0 0 341.57 16.90 -3 0 0 1071.29 51.29 -3 0 0 1131.79 51.39 -3 0 0 1081.79 51.69 -3 0 0 1039.60 51.39 3 0 0 1109.19 51.69 3 0 0 1060.49 51.49 3 0 0 1056.79 51.39 -4 0 0 2196.18 100.69 -4 0 0 2160.18 101.29 4 0 0 2074.79 100.89 4 0 0 2195.68 101.29 4 0 0 2278.97 101.69 -5 0 0 195.38 14.50 -5 0 0 204.78 15.30 5 0 0 162.68 16.00 5 0 0 202.28 15.10 -6 0 0 1028.90 54.09 -6 0 0 1128.29 55.79 6 0 0 1123.99 55.69 6 0 0 920.91 53.79 -7 0 0 791.52 43.30 -7 0 0 721.13 43.40 7 0 0 712.23 42.90 7 0 0 758.92 43.70 -8 0 0 305.77 24.40 -8 0 0 304.37 29.80 8 0 0 374.86 26.90 8 0 0 299.57 28.70 -9 0 0 1.10 4.90 -9 0 0 -1.90 5.20 9 0 0 3.20 5.70 9 0 0 -1.70 4.50 -10 0 0 510.85 37.50 -10 0 0 537.55 39.70 10 0 0 491.35 38.30 10 0 0 481.45 36.80 -11 0 0 269.77 32.60 -11 0 0 258.47 32.60 11 0 0 252.17 32.40 11 0 0 190.88 26.60 -12 0 0 2.30 8.10 12 0 0 0.90 9.10 12 -1 0 111.69 23.20 -12 1 0 97.49 20.30 11 -1 0 79.29 17.20 11 -1 0 88.99 19.90 -11 1 0 91.39 18.60 10 -1 0 148.39 20.40 10 -1 0 91.39 17.20 -10 1 0 110.59 17.70 -10 1 0 97.49 17.80 9 -1 0 879.21 53.39 9 -1 0 949.40 53.29 -9 1 0 856.81 53.09 -9 1 0 859.91 51.89 8 -1 0 235.98 23.50 8 -1 0 222.88 23.40 -8 1 0 253.57 25.40 -8 1 0 220.18 22.00 7 -1 0 3.50 4.50 7 -1 0 1.60 4.10 -7 1 0 5.40 4.50 -7 1 0 0.20 3.40 6 -1 0 12.70 4.70 6 -1 0 18.00 5.80 -6 1 0 17.70 5.30 -6 1 0 17.80 5.70 5 -1 0 2315.07 115.89 5 -1 0 2649.83 116.79 5 -1 0 2540.75 116.39 -5 1 0 2538.15 116.69 -5 1 0 2475.25 115.69 4 -1 0 579.64 30.00 4 -1 0 578.54 30.00 4 -1 0 576.24 30.00 -4 1 0 542.45 29.40 -4 1 0 542.75 29.90 3 -1 0 1196.08 57.49 3 -1 0 1239.48 57.79 3 -1 0 1128.59 57.39 3 -1 0 1357.06 57.39 -3 1 0 1200.38 57.69 -3 1 0 1214.28 57.39 -3 1 0 1300.07 58.09 2 -1 0 236.58 12.20 2 -1 0 211.88 11.70 2 -1 0 233.78 12.20 2 -1 0 221.98 12.10 -2 1 0 227.68 12.30 -2 1 0 200.28 12.00 -2 1 0 229.48 12.00 -2 1 0 220.78 11.90 1 -1 0 1247.28 55.39 1 1 0 2984.20 132.29 -2 -1 0 977.70 45.60 -2 -1 0 998.90 45.30 -2 -1 0 933.91 45.20 -2 -1 0 1018.00 45.80 2 1 0 993.20 45.70 2 1 0 881.71 45.00 2 1 0 936.11 45.20 2 1 0 921.21 45.30 -3 -1 0 12.20 3.60 -3 -1 0 11.30 3.20 -3 -1 0 6.00 3.00 3 1 0 13.90 3.90 3 1 0 10.10 3.40 3 1 0 7.50 3.00 -4 -1 0 204.38 14.90 -4 -1 0 190.38 13.90 -4 -1 0 182.38 13.20 4 1 0 169.48 13.40 4 1 0 165.98 12.90 4 1 0 162.38 12.90 -5 -1 0 999.00 51.69 -5 -1 0 1056.29 52.89 5 1 0 994.30 52.29 5 1 0 996.40 52.19 -6 -1 0 625.54 37.50 -6 -1 0 575.74 35.90 6 1 0 684.73 38.10 6 1 0 671.53 37.60 -7 -1 0 89.19 14.20 -7 -1 0 104.49 14.20 7 1 0 78.89 13.40 7 1 0 96.49 14.50 -8 -1 0 344.07 30.60 -8 -1 0 308.57 30.40 8 1 0 346.47 31.30 8 1 0 290.37 29.10 -9 -1 0 488.45 35.70 -9 -1 0 482.65 36.70 9 1 0 519.35 36.60 9 1 0 534.05 37.90 -10 -1 0 270.67 31.70 -10 -1 0 290.77 31.00 10 1 0 207.28 26.70 10 1 0 263.77 30.90 -11 -1 0 54.39 16.60 -11 -1 0 43.60 13.30 11 1 0 48.10 15.20 11 1 0 68.59 16.60 -12 -1 0 161.78 27.00 12 1 0 204.78 29.10 12 1 0 202.18 31.10 12 -2 0 -2.30 8.60 -12 2 0 13.20 9.90 11 -2 0 139.89 22.50 -11 2 0 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5.30 -5 1 19 -0.10 5.30 4 -1 -19 69.09 13.20 4 -1 -19 41.80 12.10 -4 1 19 57.99 12.80 3 -1 -19 260.47 26.00 3 -1 -19 306.97 31.90 -3 1 19 302.27 29.10 2 -1 -19 335.87 25.80 2 -1 -19 309.37 31.30 -2 1 19 304.67 29.30 1 -1 -19 8.70 7.40 1 -1 -19 -1.20 4.90 -1 1 19 7.90 6.40 0 -1 -19 81.99 13.90 0 -1 -19 108.09 19.00 0 1 19 88.59 14.20 -1 -1 -19 72.49 15.50 -1 -1 -19 71.69 13.90 1 1 19 80.09 14.70 -2 -1 -19 43.60 12.40 -2 -1 -19 40.70 11.00 2 1 19 42.10 11.40 -3 -1 -19 84.89 16.60 3 1 19 81.19 16.20 4 1 19 269.07 30.30 4 1 19 315.87 32.50 5 -2 -19 215.58 23.00 5 -2 -19 178.18 25.10 -5 2 19 219.98 24.50 4 -2 -19 83.89 13.80 4 -2 -19 70.69 15.60 -4 2 19 116.39 16.90 3 -2 -19 20.00 10.40 3 -2 -19 12.50 6.80 -3 2 19 8.00 6.60 2 -2 -19 133.99 21.20 2 -2 -19 109.29 16.10 -2 2 19 128.39 17.90 1 -2 -19 254.87 28.80 1 -2 -19 248.18 25.00 -1 2 19 287.17 27.20 0 -2 -19 -2.70 5.00 0 -2 -19 5.70 8.20 0 2 19 -1.50 5.00 -1 -2 -19 72.79 16.30 -1 -2 -19 63.79 13.60 1 2 19 87.09 14.80 -2 -2 -19 61.79 14.30 2 2 19 109.49 16.80 3 2 19 240.28 28.30 4 -3 -19 76.29 13.20 4 -3 -19 77.59 16.70 -4 3 19 118.99 16.80 3 -3 -19 234.68 22.70 3 -3 -19 226.78 28.10 -3 3 19 168.68 20.80 2 -3 -19 235.08 28.60 2 -3 -19 216.18 22.90 -2 3 19 247.38 24.30 1 -3 -19 -0.60 6.40 1 -3 -19 -1.40 5.30 -1 3 19 -0.50 5.20 0 -3 -19 296.07 33.30 0 -3 -19 336.87 26.30 0 3 19 362.56 27.20 -1 -3 -19 272.67 27.10 -1 -3 -19 288.17 31.80 1 3 19 247.08 26.30 -2 -3 -19 35.60 12.00 2 3 19 34.20 11.00 3 -4 -19 3.20 5.50 3 -4 -19 -5.70 7.40 -3 4 19 -3.00 5.10 2 -4 -19 75.69 12.70 2 -4 -19 49.40 14.60 -2 4 19 74.19 12.90 1 -4 -19 303.57 24.20 1 -4 -19 327.17 34.50 -1 4 19 336.57 25.80 0 -4 -19 104.79 16.00 0 -4 -19 111.89 19.70 0 4 19 112.49 17.00 3 8 -20 76.79 17.20 3 8 -20 114.09 21.10 -3 -8 20 107.89 20.90 -3 -8 20 120.69 20.40 2 8 -20 6.70 8.50 2 8 -20 13.20 8.50 -2 -8 20 10.90 8.20 -2 -8 20 -0.20 7.70 1 8 -20 126.99 21.20 1 8 -20 152.78 22.90 -1 -8 20 182.98 25.20 -1 -8 20 206.88 26.30 0 8 -20 275.27 31.40 0 8 -20 238.48 30.20 0 -8 20 278.27 30.40 0 -8 20 344.87 35.10 -1 8 -20 46.80 14.20 -1 8 -20 64.09 15.30 1 -8 20 72.99 15.60 1 -8 20 72.09 16.60 -2 8 -20 28.10 11.50 -2 8 -20 42.30 12.90 2 -8 20 25.30 11.80 2 -8 20 37.60 12.30 4 7 -20 41.50 14.80 4 7 -20 24.50 11.00 -4 -7 20 45.00 15.20 -4 -7 20 33.50 16.20 3 7 -20 170.88 25.70 3 7 -20 122.49 20.00 -3 -7 20 120.69 20.30 -3 -7 20 139.89 22.30 2 7 -20 252.37 29.60 2 7 -20 219.58 29.00 -2 -7 20 281.17 31.40 -2 -7 20 281.67 31.20 1 7 -20 114.29 20.60 1 7 -20 137.09 21.40 -1 -7 20 101.99 18.50 -1 -7 20 117.59 19.70 0 7 -20 6.00 8.10 0 7 -20 7.50 7.80 0 7 -20 5.50 7.70 0 -7 20 3.70 7.00 0 -7 20 -2.20 7.80 -1 7 -20 130.69 21.10 -1 7 -20 149.29 21.90 -1 7 -20 143.09 19.60 1 -7 20 150.88 21.80 1 -7 20 169.28 23.10 -2 7 -20 309.37 33.40 -2 7 -20 259.87 31.40 2 -7 20 299.67 31.40 2 -7 20 288.27 31.70 -3 7 -20 4.90 8.20 -3 7 -20 2.20 8.00 3 -7 20 -4.90 5.40 3 -7 20 10.10 8.60 -5 -6 20 1.00 7.90 4 6 -20 128.29 22.40 -4 -6 20 92.29 19.70 3 6 -20 201.88 27.70 3 6 -20 254.27 28.50 -3 -6 20 206.28 27.70 2 6 -20 -3.60 5.70 2 6 -20 8.70 8.60 -2 -6 20 6.60 7.70 -2 -6 20 2.30 7.10 1 6 -20 111.89 18.60 1 6 -20 92.09 18.00 -1 -6 20 101.29 17.60 -1 -6 20 95.79 18.40 0 6 -20 191.98 24.70 0 6 -20 197.58 25.90 0 6 -20 266.37 27.80 0 -6 20 222.98 26.70 0 -6 20 241.78 28.00 -1 6 -20 158.68 22.30 -1 6 -20 151.88 20.30 -1 6 -20 152.18 22.80 1 -6 20 149.09 21.70 1 -6 20 139.69 21.00 -2 6 -20 1.60 6.80 -2 6 -20 -1.10 6.40 -2 6 -20 14.00 7.90 2 -6 20 7.40 9.10 2 -6 20 12.80 7.80 -3 6 -20 226.98 29.60 -3 6 -20 328.07 34.20 3 -6 20 300.07 32.20 3 -6 20 256.47 29.70 5 5 -20 153.98 24.50 -5 -5 20 186.18 26.40 4 5 -20 26.70 11.40 -4 -5 20 34.00 12.30 3 5 -20 24.70 10.50 -3 -5 20 25.30 10.20 2 5 -20 390.16 37.30 2 5 -20 427.06 31.40 -2 -5 20 298.17 33.00 1 5 -20 239.58 26.80 1 5 -20 194.78 24.10 1 5 -20 214.68 26.90 -1 -5 20 195.18 25.10 -1 -5 20 201.98 27.80 0 5 -20 5.10 6.30 0 5 -20 4.60 7.30 0 5 -20 4.20 6.50 0 -5 20 6.60 7.80 0 -5 20 4.20 6.80 -1 5 -20 151.58 20.30 -1 5 -20 157.38 21.20 -1 5 -20 138.59 21.60 1 -5 20 161.68 22.00 1 -5 20 124.69 20.40 -2 5 -20 279.47 31.00 -2 5 -20 310.57 33.50 -2 5 -20 344.07 31.00 2 -5 20 315.87 32.10 -3 5 -20 46.10 12.30 -3 5 -20 29.70 11.90 -3 5 -20 37.30 11.80 3 -5 20 46.00 12.70 3 -5 20 58.59 14.30 -4 5 -20 147.79 22.50 -4 5 -20 113.49 20.50 4 -5 20 97.09 17.90 4 -5 20 91.39 18.60 -6 -4 20 59.49 15.90 5 4 -20 20.80 11.40 -5 -4 20 39.20 12.80 4 4 -20 121.89 20.40 -4 -4 20 110.29 20.40 3 4 -20 236.78 28.10 -3 -4 20 227.38 27.40 2 4 -20 24.60 10.70 -2 -4 20 45.60 12.20 1 4 -20 150.98 22.00 1 4 -20 175.38 23.10 -1 -4 20 142.39 21.00 0 4 -20 163.68 23.10 0 4 -20 252.57 27.30 0 -4 20 166.98 22.90 -1 4 -20 79.19 16.10 -1 4 -20 81.99 16.60 -1 4 -20 83.29 15.80 1 -4 20 82.79 16.00 -2 4 -20 -2.50 5.40 -2 4 -20 0.90 5.70 -2 4 -20 -4.40 5.90 2 -4 20 -0.40 5.90 -3 4 -20 314.07 31.00 -3 4 -20 349.17 33.80 -3 4 -20 357.46 35.40 3 -4 20 273.57 30.80 -4 4 -20 261.97 31.10 -4 4 -20 213.28 32.80 -4 4 -20 305.57 39.50 4 -4 20 355.56 35.70 -6 -3 20 118.69 21.00 5 3 -20 205.48 26.30 -5 -3 20 155.48 24.00 4 3 -20 34.50 11.50 -4 -3 20 36.80 12.00 -4 -3 20 59.29 13.60 3 3 -20 3.80 7.10 -3 -3 20 2.50 7.00 -3 -3 20 8.40 7.80 2 3 -20 319.37 32.70 2 3 -20 293.47 31.50 -2 -3 20 351.06 33.40 -2 -3 20 307.17 30.50 1 3 -20 178.78 23.10 1 3 -20 215.68 25.50 -1 -3 20 198.28 24.90 0 3 -20 6.90 6.70 0 3 -20 5.90 7.10 0 -3 20 12.20 7.70 -1 3 -20 89.09 16.90 -1 3 -20 119.49 18.60 1 -3 20 107.39 18.20 -2 3 -20 182.68 22.90 -2 3 -20 150.48 22.90 2 -3 20 164.28 23.00 -3 3 -20 153.78 22.80 -3 3 -20 112.99 18.30 3 -3 20 105.79 18.20 -4 3 -20 39.80 12.50 4 -3 20 23.20 10.10 -6 -2 20 194.88 26.60 5 2 -20 11.50 8.40 -5 -2 20 2.90 7.70 -5 -2 20 14.20 9.50 4 2 -20 118.19 19.60 -4 -2 20 87.69 17.80 -4 -2 20 138.09 21.10 3 2 -20 213.28 25.30 3 2 -20 171.28 23.80 -3 -2 20 201.48 25.10 -3 -2 20 189.58 24.00 2 2 -20 64.49 13.90 2 2 -20 83.89 15.90 -2 -2 20 71.09 14.90 -2 -2 20 66.49 14.20 1 2 -20 84.19 16.10 1 2 -20 39.00 11.00 -1 -2 20 50.09 12.20 0 2 -20 349.07 33.30 0 2 -20 351.36 33.20 0 -2 20 352.96 32.40 -1 2 -20 137.89 19.80 -1 2 -20 110.49 18.30 1 -2 20 101.19 17.10 -2 2 -20 20.30 9.70 -2 2 -20 13.90 8.10 2 -2 20 0.50 5.90 -3 2 -20 103.39 17.50 -3 2 -20 85.39 17.00 3 -2 20 80.89 16.40 4 -2 20 287.97 31.30 -6 -1 20 41.10 13.60 5 1 -20 208.28 25.80 -5 -1 20 195.28 25.00 4 1 -20 28.10 9.60 4 1 -20 24.50 10.30 -4 -1 20 32.90 10.60 3 1 -20 4.80 7.80 3 1 -20 2.60 6.60 -3 -1 20 -2.40 5.50 -3 -1 20 1.20 5.50 2 1 -20 135.89 20.40 2 1 -20 117.99 18.20 -2 -1 20 125.49 20.10 -2 -1 20 155.88 20.50 1 1 -20 232.68 27.60 1 1 -20 337.97 31.00 -1 -1 20 260.97 27.70 -1 -1 20 321.97 32.40 0 1 -20 20.20 9.10 0 1 -20 9.60 7.10 0 -1 20 7.10 6.60 -1 1 -20 234.58 26.90 -1 1 -20 203.58 25.20 1 -1 20 244.08 26.60 -2 1 -20 257.97 29.20 -2 1 -20 244.88 27.80 2 -1 20 218.38 26.50 -3 1 -20 228.08 27.20 -3 1 -20 217.68 26.40 3 -1 20 204.18 25.10 5 0 -20 -9.40 5.90 5 0 -20 6.60 7.10 -5 0 20 5.80 6.90 4 0 -20 179.38 21.80 4 0 -20 187.48 24.40 -4 0 20 148.09 21.70 3 0 -20 185.88 22.50 3 0 -20 196.58 26.00 -3 0 20 183.38 22.70 2 0 -20 94.89 16.00 2 0 -20 128.69 20.10 -2 0 20 131.29 18.80 1 0 -20 20.40 9.30 1 0 -20 10.60 7.60 -1 0 20 43.90 11.30 0 0 -20 298.27 30.10 0 0 -20 443.36 39.50 0 0 20 313.17 30.70 -1 0 -20 187.68 25.10 -1 0 -20 252.67 27.20 1 0 20 229.68 26.20 -2 0 -20 5.20 6.90 -2 0 -20 -6.50 5.70 2 0 20 -1.30 5.50 3 0 20 94.49 16.80 5 -1 -20 225.58 27.50 5 -1 -20 209.58 24.50 -5 1 20 250.07 27.80 4 -1 -20 109.29 19.90 4 -1 -20 115.19 17.50 -4 1 20 133.09 19.80 3 -1 -20 9.30 8.10 3 -1 -20 20.80 8.30 -3 1 20 22.80 9.10 2 -1 -20 250.07 25.90 2 -1 -20 230.48 28.30 -2 1 20 272.27 28.00 1 -1 -20 289.17 28.60 1 -1 -20 255.37 30.20 -1 1 20 292.37 29.30 0 -1 -20 30.80 9.70 0 -1 -20 24.20 10.60 0 1 20 36.40 10.40 -1 -1 -20 110.09 19.50 -1 -1 -20 104.69 17.10 1 1 20 105.99 17.10 -2 -1 -20 197.38 27.20 -2 -1 -20 229.18 31.10 2 1 20 275.37 29.90 4 -2 -20 204.68 27.10 4 -2 -20 130.59 18.60 -4 2 20 161.78 22.00 3 -2 -20 340.67 35.30 3 -2 -20 393.96 28.10 -3 2 20 284.97 29.80 2 -2 -20 139.29 21.50 2 -2 -20 162.28 20.10 -2 2 20 157.08 20.80 1 -2 -20 -1.00 7.40 1 -2 -20 4.50 6.20 -1 2 20 0.00 5.50 0 -2 -20 136.19 21.50 0 -2 -20 92.09 15.80 0 2 20 107.39 17.60 -1 -2 -20 279.27 27.70 -1 -2 -20 210.08 27.30 1 2 20 275.37 28.50 2 -3 -20 80.49 16.90 1 -3 -20 100.19 19.80 -1 3 20 114.79 17.50 2 7 -21 -8.20 6.10 2 7 -21 10.20 8.40 -2 -7 21 2.60 7.60 -2 -7 21 13.00 9.90 1 7 -21 142.69 23.60 1 7 -21 171.68 24.00 -1 -7 21 222.38 28.30 -1 -7 21 164.08 24.60 0 7 -21 207.78 27.40 0 7 -21 227.48 29.00 0 7 -21 296.17 30.80 0 -7 21 228.78 28.30 0 -7 21 252.67 29.60 -1 7 -21 20.00 10.60 -1 7 -21 46.20 13.60 1 -7 21 33.10 12.30 1 -7 21 40.40 12.30 3 6 -21 54.89 16.60 -3 -6 21 65.49 15.90 2 6 -21 134.39 27.30 2 6 -21 129.89 22.70 -2 -6 21 146.39 22.90 1 6 -21 102.59 18.10 1 6 -21 114.79 19.20 1 6 -21 157.88 23.30 -1 -6 21 149.49 22.60 0 6 -21 39.90 11.40 0 6 -21 30.00 11.10 0 6 -21 56.59 15.00 0 -6 21 50.09 15.30 0 -6 21 22.90 9.90 -1 6 -21 204.68 24.70 -1 6 -21 225.78 29.10 -1 6 -21 174.68 24.00 1 -6 21 192.88 25.70 1 -6 21 222.58 27.70 -2 6 -21 137.79 22.10 -2 6 -21 116.79 20.90 2 -6 21 129.29 21.40 2 -6 21 103.89 19.40 -4 -5 21 215.38 29.00 3 5 -21 49.99 14.30 -3 -5 21 49.00 13.30 2 5 -21 -1.30 7.30 -2 -5 21 -5.60 5.60 1 5 -21 85.19 17.70 1 5 -21 100.49 17.30 -1 -5 21 136.49 20.80 0 5 -21 358.96 34.70 0 5 -21 321.57 34.90 0 -5 21 354.46 35.50 -1 5 -21 34.50 12.30 -1 5 -21 38.00 18.20 -1 5 -21 26.40 9.60 1 -5 21 30.40 11.40 -2 5 -21 19.70 10.20 -2 5 -21 8.60 9.00 -2 5 -21 8.50 7.90 2 -5 21 7.20 7.80 -4 -4 21 26.50 10.80 3 4 -21 89.79 17.70 -3 -4 21 112.29 19.40 2 4 -21 262.07 30.10 2 4 -21 266.87 30.00 -2 -4 21 300.27 31.40 1 4 -21 101.59 17.90 1 4 -21 76.59 15.40 -1 -4 21 95.99 17.40 0 4 -21 2.80 6.70 0 4 -21 5.90 7.70 0 -4 21 -2.50 5.60 -1 4 -21 247.88 28.70 -1 4 -21 189.88 23.50 1 -4 21 159.88 23.00 -2 4 -21 131.29 20.40 -2 4 -21 143.39 22.70 2 -4 21 188.78 24.60 -3 4 -21 28.60 10.50 -4 -3 21 279.97 33.10 3 3 -21 273.07 31.00 3 3 -21 236.58 27.70 -3 -3 21 205.08 26.10 -3 -3 21 217.78 26.80 2 3 -21 10.90 8.10 2 3 -21 4.60 7.40 -2 -3 21 7.30 7.70 1 3 -21 47.30 12.70 1 3 -21 87.79 17.50 -1 -3 21 69.39 14.80 0 3 -21 206.28 25.40 0 3 -21 230.28 27.50 0 -3 21 190.78 25.00 -1 3 -21 144.99 22.00 -1 3 -21 132.99 19.80 1 -3 21 129.79 20.10 -2 3 -21 30.80 11.70 -2 3 -21 50.79 12.80 2 -3 21 43.70 13.10 -3 3 -21 198.48 25.30 3 -3 21 171.48 23.60 4 2 -21 92.49 19.00 -4 -2 21 110.49 19.70 3 2 -21 31.30 11.60 3 2 -21 38.90 12.00 -3 -2 21 20.30 11.60 -3 -2 21 51.19 13.40 2 2 -21 184.98 23.90 2 2 -21 206.18 26.60 -2 -2 21 170.68 24.10 -2 -2 21 176.68 25.00 1 2 -21 62.09 15.00 1 2 -21 55.89 13.40 -1 -2 21 56.59 13.90 0 2 -21 1.80 6.90 0 2 -21 25.80 10.90 0 -2 21 8.40 7.20 -1 2 -21 152.28 22.00 -1 2 -21 135.39 20.40 1 -2 21 116.29 19.50 -2 2 -21 281.47 31.00 2 -2 21 235.08 28.50 4 1 -21 63.49 15.50 -4 -1 21 79.49 16.30 3 1 -21 307.37 33.10 3 1 -21 267.57 29.30 -3 -1 21 258.77 29.20 2 1 -21 35.10 10.60 2 1 -21 30.00 11.50 -2 -1 21 68.09 15.50 1 1 -21 55.09 14.90 1 1 -21 44.10 12.00 -1 -1 21 52.89 13.10 0 1 -21 150.98 22.40 0 1 -21 187.88 23.70 0 -1 21 159.58 22.30 -1 1 -21 207.38 25.70 -1 1 -21 160.28 22.80 1 -1 21 183.88 24.40 -2 1 -21 -4.10 6.00 2 -1 21 -2.90 5.90 4 0 -21 63.59 16.00 -4 0 21 59.19 13.90 3 0 -21 8.20 7.40 3 0 -21 -0.50 8.70 -3 0 21 3.50 7.00 2 0 -21 286.97 29.90 2 0 -21 308.67 32.70 -2 0 21 244.48 27.30 1 0 -21 129.39 20.80 1 0 -21 177.48 22.30 -1 0 21 148.69 20.90 0 0 -21 -3.80 5.20 0 0 -21 -0.10 7.90 0 0 21 2.70 6.00 -1 0 -21 82.09 17.60 1 0 21 41.80 12.10 2 -1 -21 34.50 11.90 2 -1 -21 42.90 13.40 -2 1 21 33.70 11.10 1 -1 -21 42.40 14.20 1 -1 -21 47.50 14.20 -1 1 21 75.59 14.70 0 -1 -21 112.69 20.30 0 1 21 120.99 19.10 1 5 -22 34.80 11.40 -1 -5 22 26.90 11.50 2 4 -22 6.80 7.90 -2 -4 22 0.70 6.10 1 4 -22 121.29 20.50 -1 -4 22 123.79 20.70 0 4 -22 130.79 21.10 0 -4 22 153.38 22.50 2 3 -22 359.26 37.00 -2 -3 22 359.76 37.00 1 3 -22 49.50 14.40 -1 -3 22 49.20 13.50 0 3 -22 16.40 10.20 0 -3 22 11.40 8.10 2 2 -22 40.30 13.50 -2 -2 22 26.80 10.40 1 2 -22 149.99 22.40 -1 -2 22 148.69 22.90 0 2 -22 206.88 27.10 0 -2 22 241.48 28.90 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 56875 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.64172(2) 0.73914(2) 0.27241(2) 0.01606(5) Uani 1 1 d . . . . . Ni1 Ni 0.16006(4) 0.35850(4) 0.18085(2) 0.02684(9) Uani 1 1 d . . . . . N1 N 0.5172(3) 0.5720(2) 0.31453(13) 0.0198(5) Uani 1 1 d . . . . . N2 N 0.4178(3) 0.6903(2) 0.19495(13) 0.0201(5) Uani 1 1 d . . . . . N3 N 0.2246(3) 0.5203(2) 0.15600(14) 0.0240(5) Uani 1 1 d . . . . . N4 N 0.3172(3) 0.4084(2) 0.26750(15) 0.0239(5) Uani 1 1 d . . . . . C1 C 0.5540(3) 0.5118(3) 0.37287(17) 0.0244(6) Uani 1 1 d . . . . . H1 H 0.6360 0.5457 0.4097 0.029 Uiso 1 1 calc R U . . . C2 C 0.4782(4) 0.4033(3) 0.38171(18) 0.0299(7) Uani 1 1 d . . . . . H2 H 0.5050 0.3635 0.4244 0.036 Uiso 1 1 calc R U . . . C3 C 0.3606(3) 0.3536(3) 0.32600(19) 0.0297(7) Uani 1 1 d . . . . . H3 H 0.3093 0.2768 0.3302 0.036 Uiso 1 1 calc R U . . . C4 C 0.3951(3) 0.5199(3) 0.26422(16) 0.0195(6) Uani 1 1 d . . . . . C5 C 0.3451(3) 0.5802(3) 0.20382(16) 0.0195(6) Uani 1 1 d . . . . . C6 C 0.3615(3) 0.7441(3) 0.13735(17) 0.0246(6) Uani 1 1 d . . . . . H6 H 0.4090 0.8203 0.1294 0.029 Uiso 1 1 calc R U . . . C7 C 0.2372(4) 0.6931(3) 0.08927(18) 0.0308(7) Uani 1 1 d . . . . . H7 H 0.1968 0.7344 0.0501 0.037 Uiso 1 1 calc R U . . . C8 C 0.1739(3) 0.5800(3) 0.10019(19) 0.0324(8) Uani 1 1 d . . . . . H8 H 0.0897 0.5424 0.0663 0.039 Uiso 1 1 calc R U . . . C9 C 0.1030(4) 0.2019(3) 0.2108(2) 0.0472(10) Uani 1 1 d . . . . . H9A H 0.0701 0.2221 0.2650 0.071 Uiso 1 1 calc R U . . . H9B H 0.1844 0.1500 0.2109 0.071 Uiso 1 1 calc R U . . . H9C H 0.0253 0.1539 0.1716 0.071 Uiso 1 1 calc R U . . . C10 C 0.0122(4) 0.3156(3) 0.0918(2) 0.0433(9) Uani 1 1 d . . . . . H10A H -0.0388 0.2329 0.0913 0.065 Uiso 1 1 calc R U . . . H10B H 0.0550 0.3099 0.0407 0.065 Uiso 1 1 calc R U . . . H10C H -0.0548 0.3821 0.0982 0.065 Uiso 1 1 calc R U . . . C11 C 0.7446(3) 0.6766(3) 0.13353(17) 0.0247(6) Uani 1 1 d . . . . . C12 C 0.7064(3) 0.5588(3) 0.15384(18) 0.0269(7) Uani 1 1 d . . . . . C13 C 0.7989(4) 0.5523(3) 0.22261(19) 0.0314(8) Uani 1 1 d . . . . . C14 C 0.8935(3) 0.6641(3) 0.24431(18) 0.0296(7) Uani 1 1 d . . . . . C15 C 0.8596(3) 0.7411(3) 0.18858(18) 0.0267(7) Uani 1 1 d . . . . . C16 C 0.6819(4) 0.7212(4) 0.06199(19) 0.0395(9) Uani 1 1 d . . . . . H16A H 0.7417 0.6991 0.0172 0.059 Uiso 1 1 calc R U . . . H16B H 0.6778 0.8143 0.0771 0.059 Uiso 1 1 calc R U . . . H16C H 0.5854 0.6792 0.0449 0.059 Uiso 1 1 calc R U . . . C17 C 0.5991(4) 0.4557(3) 0.1056(2) 0.0428(9) Uani 1 1 d . . . . . H17A H 0.5242 0.4942 0.0783 0.064 Uiso 1 1 calc R U . . . H17B H 0.5565 0.4081 0.1418 0.064 Uiso 1 1 calc R U . . . H17C H 0.6461 0.3971 0.0650 0.064 Uiso 1 1 calc R U . . . C18 C 0.8052(5) 0.4378(4) 0.2592(2) 0.0520(11) Uani 1 1 d . . . . . H18A H 0.7147 0.3840 0.2443 0.078 Uiso 1 1 calc R U . . . H18B H 0.8218 0.4667 0.3183 0.078 Uiso 1 1 calc R U . . . H18C H 0.8833 0.3881 0.2387 0.078 Uiso 1 1 calc R U . . . C19 C 1.0197(4) 0.6820(4) 0.3064(2) 0.0496(10) Uani 1 1 d . . . . . H19A H 1.0796 0.6109 0.2919 0.074 Uiso 1 1 calc R U . . . H19B H 0.9867 0.6838 0.3598 0.074 Uiso 1 1 calc R U . . . H19C H 1.0754 0.7631 0.3083 0.074 Uiso 1 1 calc R U . . . C20 C 0.9451(4) 0.8596(3) 0.1800(2) 0.0454(9) Uani 1 1 d . . . . . H20A H 0.9993 0.8383 0.1328 0.068 Uiso 1 1 calc R U . . . H20B H 1.0112 0.8932 0.2289 0.068 Uiso 1 1 calc R U . . . H20C H 0.8804 0.9246 0.1728 0.068 Uiso 1 1 calc R U . . . C21 C 0.6819(3) 0.8735(3) 0.42029(16) 0.0243(6) Uani 1 1 d . . . . . C22 C 0.7562(3) 0.9463(3) 0.37467(17) 0.0253(7) Uani 1 1 d . . . . . C23 C 0.6539(3) 0.9890(3) 0.32317(17) 0.0241(6) Uani 1 1 d . . . . . C24 C 0.5173(3) 0.9436(3) 0.33800(17) 0.0249(7) Uani 1 1 d . . . . . C25 C 0.5345(3) 0.8727(3) 0.39874(17) 0.0234(6) Uani 1 1 d . . . . . C26 C 0.7502(4) 0.8194(3) 0.48681(19) 0.0344(8) Uani 1 1 d . . . . . H26A H 0.8264 0.7674 0.4661 0.052 Uiso 1 1 calc R U . . . H26B H 0.6781 0.7659 0.5054 0.052 Uiso 1 1 calc R U . . . H26C H 0.7904 0.8898 0.5322 0.052 Uiso 1 1 calc R U . . . C27 C 0.9130(4) 0.9897(3) 0.3903(2) 0.0394(8) Uani 1 1 d . . . . . H27A H 0.9299 1.0599 0.4390 0.059 Uiso 1 1 calc R U . . . H27B H 0.9445 1.0195 0.3437 0.059 Uiso 1 1 calc R U . . . H27C H 0.9667 0.9179 0.3982 0.059 Uiso 1 1 calc R U . . . C28 C 0.6830(4) 1.0789(3) 0.26913(19) 0.0347(8) Uani 1 1 d . . . . . H28A H 0.6392 1.0402 0.2140 0.052 Uiso 1 1 calc R U . . . H28B H 0.7863 1.0948 0.2683 0.052 Uiso 1 1 calc R U . . . H28C H 0.6426 1.1601 0.2899 0.052 Uiso 1 1 calc R U . . . C29 C 0.3776(4) 0.9777(3) 0.3044(2) 0.0353(8) Uani 1 1 d . . . . . H29A H 0.3454 1.0499 0.3431 0.053 Uiso 1 1 calc R U . . . H29B H 0.3066 0.9037 0.2952 0.053 Uiso 1 1 calc R U . . . H29C H 0.3893 1.0017 0.2530 0.053 Uiso 1 1 calc R U . . . C30 C 0.4158(4) 0.8195(3) 0.43759(19) 0.0350(8) Uani 1 1 d . . . . . H30A H 0.3854 0.8877 0.4800 0.053 Uiso 1 1 calc R U . . . H30B H 0.4488 0.7508 0.4617 0.053 Uiso 1 1 calc R U . . . H30C H 0.3352 0.7851 0.3966 0.053 Uiso 1 1 calc R U . . . C31 C 0.0694(5) 0.4543(5) 0.4510(3) 0.033(4) Uani 0.5 1 d G . P A -1 H31 H 0.1529 0.4596 0.4238 0.039 Uiso 0.5 1 calc R U P A -1 C32 C -0.0265(7) 0.3455(4) 0.4280(3) 0.051(2) Uani 0.5 1 d G . P A -1 H32 H -0.0085 0.2764 0.3851 0.061 Uiso 0.5 1 calc R U P A -1 C33 C -0.1486(6) 0.3378(5) 0.4677(4) 0.069(8) Uani 0.5 1 d G . P A -1 H33 H -0.2142 0.2634 0.4520 0.083 Uiso 0.5 1 calc R U P A -1 C34 C -0.1749(5) 0.4389(6) 0.5304(3) 0.0389(17) Uani 0.5 1 d G . P A -1 H34 H -0.2584 0.4336 0.5575 0.047 Uiso 0.5 1 calc R U P A -1 C35 C -0.0790(6) 0.5477(5) 0.5534(3) 0.059(6) Uani 0.5 1 d G . P A -1 H35 H -0.0969 0.6168 0.5962 0.071 Uiso 0.5 1 calc R U P A -1 C36 C 0.0432(6) 0.5554(5) 0.5136(3) 0.0392(17) Uani 0.5 1 d G . P A -1 C37 C 0.1459(11) 0.6665(7) 0.5375(6) 0.049(6) Uani 0.5 1 d . . P A -1 H37A H 0.1422 0.7151 0.4954 0.074 Uiso 0.5 1 calc R U P A -1 H37B H 0.2419 0.6388 0.5448 0.074 Uiso 0.5 1 calc R U P A -1 H37C H 0.1233 0.7210 0.5886 0.074 Uiso 0.5 1 calc R U P A -1 C38 C 0.3369(10) 0.0080(11) 0.0249(7) 0.0467(16) Uani 0.5 1 d G . P B -1 C39 C 0.4427(11) 0.0960(11) 0.0720(6) 0.0467(16) Uani 0.5 1 d G . P B -1 H39 H 0.4188 0.1585 0.1170 0.056 Uiso 0.5 1 calc R U P B -1 C40 C 0.5833(11) 0.0925(11) 0.0534(7) 0.0467(16) Uani 0.5 1 d G . P B -1 H40 H 0.6555 0.1527 0.0856 0.056 Uiso 0.5 1 calc R U P B -1 C41 C 0.6181(11) 0.0011(12) -0.0125(7) 0.0467(16) Uani 0.5 1 d G . P B -1 H41 H 0.7142 -0.0013 -0.0252 0.056 Uiso 0.5 1 calc R U P B -1 C42 C 0.5124(11) -0.0870(11) -0.0596(6) 0.0467(16) Uani 0.5 1 d G . P B -1 H42 H 0.5362 -0.1495 -0.1046 0.056 Uiso 0.5 1 calc R U P B -1 C43 C 0.3718(11) -0.0835(11) -0.0410(6) 0.0467(16) Uani 0.5 1 d G . P B -1 H43 H 0.2995 -0.1437 -0.0732 0.056 Uiso 0.5 1 calc R U P B -1 C44 C 0.2273(9) 0.0091(7) 0.0343(5) 0.0467(16) Uani 0.5 1 d . . P B -1 H44A H 0.2064 -0.0405 0.0742 0.070 Uiso 0.5 1 calc R U P B -1 H44B H 0.1691 -0.0288 -0.0170 0.070 Uiso 0.5 1 calc R U P B -1 H44C H 0.2051 0.0978 0.0544 0.070 Uiso 0.5 1 calc R U P B -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.01537(7) 0.01620(7) 0.01604(7) 0.00437(5) -0.00184(5) -0.00060(5) Ni1 0.0185(2) 0.0226(2) 0.0358(2) 0.00278(16) -0.00148(17) -0.00437(16) N1 0.0214(13) 0.0195(12) 0.0180(11) 0.0053(9) -0.0019(10) 0.0001(10) N2 0.0185(13) 0.0187(12) 0.0222(12) 0.0050(9) -0.0024(10) -0.0005(10) N3 0.0170(13) 0.0254(13) 0.0266(13) 0.0024(10) -0.0026(10) -0.0011(10) N4 0.0211(13) 0.0191(12) 0.0320(13) 0.0067(10) 0.0042(11) 0.0014(10) C1 0.0241(16) 0.0273(16) 0.0221(14) 0.0082(12) -0.0016(12) 0.0008(13) C2 0.0353(19) 0.0314(17) 0.0278(16) 0.0171(13) 0.0024(14) 0.0026(15) C3 0.0298(18) 0.0230(16) 0.0404(18) 0.0139(14) 0.0098(14) 0.0014(14) C4 0.0195(15) 0.0162(14) 0.0222(14) 0.0032(11) 0.0027(11) 0.0017(11) C5 0.0155(14) 0.0195(14) 0.0213(14) 0.0020(11) -0.0023(11) 0.0006(12) C6 0.0258(17) 0.0241(15) 0.0250(15) 0.0091(12) -0.0003(12) 0.0033(13) C7 0.0313(19) 0.0317(17) 0.0287(16) 0.0097(13) -0.0095(14) 0.0035(14) C8 0.0232(17) 0.0400(19) 0.0290(16) 0.0037(14) -0.0125(13) 0.0006(15) C9 0.039(2) 0.034(2) 0.065(3) 0.0149(18) -0.0086(19) -0.0152(17) C10 0.028(2) 0.047(2) 0.048(2) 0.0046(17) -0.0088(16) -0.0126(17) C11 0.0284(17) 0.0275(16) 0.0195(14) 0.0056(12) 0.0061(12) 0.0072(13) C12 0.0304(18) 0.0227(15) 0.0273(15) 0.0021(12) 0.0089(13) 0.0058(13) C13 0.038(2) 0.0319(18) 0.0321(17) 0.0151(14) 0.0166(15) 0.0176(16) C14 0.0209(17) 0.0436(19) 0.0272(16) 0.0116(14) 0.0036(13) 0.0111(15) C15 0.0229(16) 0.0300(17) 0.0305(16) 0.0107(13) 0.0102(13) 0.0044(13) C16 0.042(2) 0.054(2) 0.0279(17) 0.0175(16) 0.0078(15) 0.0138(18) C17 0.051(2) 0.0290(18) 0.0393(19) -0.0112(15) 0.0127(17) -0.0025(17) C18 0.065(3) 0.046(2) 0.067(3) 0.038(2) 0.037(2) 0.035(2) C19 0.0237(19) 0.081(3) 0.044(2) 0.015(2) -0.0026(16) 0.0159(19) C20 0.038(2) 0.038(2) 0.061(2) 0.0128(18) 0.0200(19) -0.0072(17) C21 0.0322(18) 0.0176(14) 0.0186(14) -0.0003(11) -0.0043(12) -0.0050(13) C22 0.0290(17) 0.0208(15) 0.0219(14) 0.0015(12) -0.0053(12) -0.0055(13) C23 0.0320(18) 0.0148(14) 0.0228(14) 0.0013(11) -0.0020(13) -0.0012(13) C24 0.0307(18) 0.0183(15) 0.0226(14) -0.0006(12) -0.0012(13) 0.0034(13) C25 0.0272(17) 0.0201(15) 0.0201(14) -0.0008(11) 0.0030(12) 0.0000(13) C26 0.041(2) 0.0353(18) 0.0258(16) 0.0095(13) -0.0059(14) -0.0029(16) C27 0.033(2) 0.041(2) 0.0397(19) 0.0092(16) -0.0091(15) -0.0112(16) C28 0.047(2) 0.0235(16) 0.0345(17) 0.0123(13) -0.0014(16) -0.0014(15) C29 0.036(2) 0.0306(18) 0.0377(18) 0.0040(14) -0.0038(15) 0.0140(15) C30 0.036(2) 0.0335(18) 0.0340(17) 0.0019(14) 0.0117(15) 0.0023(15) C31 0.034(9) 0.030(8) 0.035(8) 0.000(6) 0.016(7) 0.016(7) C32 0.068(6) 0.051(5) 0.041(4) 0.017(4) 0.011(4) 0.026(5) C33 0.024(7) 0.117(15) 0.086(14) 0.081(12) -0.012(7) -0.033(7) C34 0.037(4) 0.049(5) 0.032(4) 0.009(3) 0.006(3) 0.012(4) C35 0.057(12) 0.086(15) 0.055(10) 0.053(9) 0.010(10) 0.019(11) C36 0.035(4) 0.047(5) 0.045(4) 0.032(4) -0.003(3) 0.008(3) C37 0.077(13) 0.027(6) 0.040(8) -0.001(5) -0.011(7) 0.029(7) C38 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) C39 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) C40 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) C41 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) C42 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) C43 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) C44 0.066(5) 0.0365(16) 0.044(3) 0.0201(18) 0.004(3) 0.010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N2 Yb1 N1 71.94(8) . . N2 Yb1 C21 124.51(9) . . N1 Yb1 C21 90.59(8) . . N2 Yb1 C11 84.63(9) . . N1 Yb1 C11 116.25(9) . . C21 Yb1 C11 146.59(10) . . N2 Yb1 C15 114.97(9) . . N1 Yb1 C15 131.62(9) . . C21 Yb1 C15 115.59(10) . . C11 Yb1 C15 31.42(10) . . N2 Yb1 C22 131.96(9) . . N1 Yb1 C22 122.15(9) . . C21 Yb1 C22 31.64(9) . . C11 Yb1 C22 117.61(10) . . C15 Yb1 C22 89.79(10) . . N2 Yb1 C12 80.33(9) . . N1 Yb1 C12 85.30(9) . . C21 Yb1 C12 152.04(10) . . C11 Yb1 C12 31.70(9) . . C15 Yb1 C12 52.19(10) . . C22 Yb1 C12 140.70(10) . . N2 Yb1 C13 107.89(10) . . N1 Yb1 C13 79.72(9) . . C21 Yb1 C13 120.44(10) . . C11 Yb1 C13 52.29(9) . . C15 Yb1 C13 52.11(10) . . C22 Yb1 C13 119.48(11) . . C12 Yb1 C13 31.65(10) . . N2 Yb1 C14 132.15(9) . . N1 Yb1 C14 106.12(9) . . C21 Yb1 C14 103.11(10) . . C11 Yb1 C14 52.37(9) . . C15 Yb1 C14 31.81(9) . . C22 Yb1 C14 90.78(10) . . C12 Yb1 C14 52.27(10) . . C13 Yb1 C14 31.32(11) . . N2 Yb1 C25 93.10(9) . . N1 Yb1 C25 80.19(9) . . C21 Yb1 C25 31.42(9) . . C11 Yb1 C25 161.42(10) . . C15 Yb1 C25 141.69(10) . . C22 Yb1 C25 52.02(10) . . C12 Yb1 C25 165.34(10) . . C13 Yb1 C25 144.56(9) . . C14 Yb1 C25 134.46(10) . . N2 Yb1 C23 102.46(9) . . N1 Yb1 C23 131.91(9) . . C21 Yb1 C23 52.29(9) . . C11 Yb1 C23 110.44(9) . . C15 Yb1 C23 94.82(10) . . C22 Yb1 C23 31.59(9) . . C12 Yb1 C23 142.12(10) . . C13 Yb1 C23 142.25(11) . . C14 Yb1 C23 110.96(10) . . C25 Yb1 C23 52.00(9) . . N2 Yb1 C24 80.84(9) . . N1 Yb1 C24 103.70(9) . . C21 Yb1 C24 52.06(9) . . C11 Yb1 C24 130.37(9) . . C15 Yb1 C24 124.60(10) . . C22 Yb1 C24 51.87(10) . . C12 Yb1 C24 155.39(10) . . C13 Yb1 C24 171.27(10) . . C14 Yb1 C24 141.12(10) . . C25 Yb1 C24 31.51(9) . . C23 Yb1 C24 31.18(10) . . C9 Ni1 C10 89.33(16) . . C9 Ni1 N3 176.91(13) . . C10 Ni1 N3 93.71(13) . . C9 Ni1 N4 93.88(13) . . C10 Ni1 N4 176.41(14) . . N3 Ni1 N4 83.10(10) . . C1 N1 C4 115.9(2) . . C1 N1 Yb1 130.4(2) . . C4 N1 Yb1 113.26(17) . . C6 N2 C5 116.4(2) . . C6 N2 Yb1 129.4(2) . . C5 N2 Yb1 113.55(17) . . C8 N3 C5 115.6(3) . . C8 N3 Ni1 131.4(2) . . C5 N3 Ni1 112.97(19) . . C3 N4 C4 116.2(3) . . C3 N4 Ni1 131.5(2) . . C4 N4 Ni1 112.33(18) . . N1 C1 C2 122.7(3) . . N1 C1 H1 118.6 . . C2 C1 H1 118.6 . . C1 C2 C3 117.7(3) . . C1 C2 H2 121.2 . . C3 C2 H2 121.2 . . N4 C3 C2 123.0(3) . . N4 C3 H3 118.5 . . C2 C3 H3 118.5 . . N4 C4 N1 124.4(2) . . N4 C4 C5 115.9(3) . . N1 C4 C5 119.7(3) . . N4 C4 Yb1 164.90(19) . . N1 C4 Yb1 43.13(13) . . C5 C4 Yb1 77.09(16) . . N3 C5 N2 124.6(2) . . N3 C5 C4 115.5(3) . . N2 C5 C4 119.9(2) . . N3 C5 Yb1 165.1(2) . . N2 C5 Yb1 43.04(13) . . C4 C5 Yb1 77.34(16) . . N2 C6 C7 122.5(3) . . N2 C6 H6 118.8 . . C7 C6 H6 118.8 . . C8 C7 C6 117.3(3) . . C8 C7 H7 121.3 . . C6 C7 H7 121.3 . . N3 C8 C7 123.5(3) . . N3 C8 H8 118.3 . . C7 C8 H8 118.3 . . Ni1 C9 H9A 109.5 . . Ni1 C9 H9B 109.5 . . H9A C9 H9B 109.5 . . Ni1 C9 H9C 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . Ni1 C10 H10A 109.5 . . Ni1 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . Ni1 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C15 C11 C12 108.2(3) . . C15 C11 C16 125.2(3) . . C12 C11 C16 126.4(3) . . C15 C11 Yb1 74.52(17) . . C12 C11 Yb1 74.61(16) . . C16 C11 Yb1 120.6(2) . . C11 C12 C13 107.5(3) . . C11 C12 C17 125.4(3) . . C13 C12 C17 126.8(3) . . C11 C12 Yb1 73.69(16) . . C13 C12 Yb1 74.20(16) . . C17 C12 Yb1 122.8(2) . . C14 C13 C12 108.5(3) . . C14 C13 C18 126.0(3) . . C12 C13 C18 125.1(3) . . C14 C13 Yb1 74.38(17) . . C12 C13 Yb1 74.14(17) . . C18 C13 Yb1 123.2(2) . . C13 C14 C15 107.6(3) . . C13 C14 C19 123.3(3) . . C15 C14 C19 128.4(3) . . C13 C14 Yb1 74.29(18) . . C15 C14 Yb1 73.79(17) . . C19 C14 Yb1 125.4(2) . . C11 C15 C14 108.2(3) . . C11 C15 C20 124.4(3) . . C14 C15 C20 126.7(3) . . C11 C15 Yb1 74.06(17) . . C14 C15 Yb1 74.40(17) . . C20 C15 Yb1 125.2(2) . . C11 C16 H16A 109.5 . . C11 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . C11 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C12 C17 H17A 109.5 . . C12 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . C12 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . C13 C18 H18A 109.5 . . C13 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . C13 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . C14 C19 H19A 109.5 . . C14 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . C14 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C15 C20 H20A 109.5 . . C15 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C15 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C25 C21 C22 108.3(3) . . C25 C21 C26 126.4(3) . . C22 C21 C26 125.0(3) . . C25 C21 Yb1 75.57(16) . . C22 C21 Yb1 74.77(16) . . C26 C21 Yb1 120.93(19) . . C21 C22 C23 108.0(3) . . C21 C22 C27 124.6(3) . . C23 C22 C27 126.4(3) . . C21 C22 Yb1 73.60(16) . . C23 C22 Yb1 75.00(16) . . C27 C22 Yb1 125.8(2) . . C24 C23 C22 107.7(3) . . C24 C23 C28 125.3(3) . . C22 C23 C28 126.7(3) . . C24 C23 Yb1 74.67(16) . . C22 C23 Yb1 73.41(16) . . C28 C23 Yb1 122.84(19) . . C23 C24 C25 108.2(3) . . C23 C24 C29 126.2(3) . . C25 C24 C29 125.1(3) . . C23 C24 Yb1 74.16(16) . . C25 C24 Yb1 73.88(16) . . C29 C24 Yb1 124.0(2) . . C21 C25 C24 107.7(3) . . C21 C25 C30 126.9(3) . . C24 C25 C30 125.1(3) . . C21 C25 Yb1 73.01(16) . . C24 C25 Yb1 74.61(16) . . C30 C25 Yb1 122.9(2) . . C21 C26 H26A 109.5 . . C21 C26 H26B 109.5 . . H26A C26 H26B 109.5 . . C21 C26 H26C 109.5 . . H26A C26 H26C 109.5 . . H26B C26 H26C 109.5 . . C22 C27 H27A 109.5 . . C22 C27 H27B 109.5 . . H27A C27 H27B 109.5 . . C22 C27 H27C 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C23 C28 H28A 109.5 . . C23 C28 H28B 109.5 . . H28A C28 H28B 109.5 . . C23 C28 H28C 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C24 C29 H29A 109.5 . . C24 C29 H29B 109.5 . . H29A C29 H29B 109.5 . . C24 C29 H29C 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C25 C30 H30A 109.5 . . C25 C30 H30B 109.5 . . H30A C30 H30B 109.5 . . C25 C30 H30C 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . C32 C31 C36 120.0 . . C32 C31 H31 120.0 . . C36 C31 H31 120.0 . . C31 C32 C33 120.0 . . C31 C32 H32 120.0 . . C33 C32 H32 120.0 . . C34 C33 C32 120.0 . . C34 C33 H33 120.0 . . C32 C33 H33 120.0 . . C35 C34 C33 120.0 . . C35 C34 H34 120.0 . . C33 C34 H34 120.0 . . C36 C35 C34 120.0 . . C36 C35 H35 120.0 . . C34 C35 H35 120.0 . . C35 C36 C31 120.0 . . C35 C36 C37 121.0(5) . . C31 C36 C37 119.0(5) . . C36 C37 H37A 109.5 . . C36 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C36 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C44 C38 C39 123.3(8) . . C44 C38 C43 116.6(8) . . C39 C38 C43 120.0 . . C38 C39 C40 120.0 . . C38 C39 H39 120.0 . . C40 C39 H39 120.0 . . C41 C40 C39 120.0 . . C41 C40 H40 120.0 . . C39 C40 H40 120.0 . . C42 C41 C40 120.0 . . C42 C41 H41 120.0 . . C40 C41 H41 120.0 . . C43 C42 C41 120.0 . . C43 C42 H42 120.0 . . C41 C42 H42 120.0 . . C42 C43 C38 120.0 . . C42 C43 H43 120.0 . . C38 C43 H43 120.0 . . C38 C44 H44A 109.5 . . C38 C44 H44B 109.5 . . H44A C44 H44B 109.5 . . C38 C44 H44C 109.5 . . H44A C44 H44C 109.5 . . H44B C44 H44C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Yb1 N2 2.358(2) . Yb1 N1 2.359(2) . Yb1 C21 2.585(3) . Yb1 C11 2.592(3) . Yb1 C15 2.598(3) . Yb1 C22 2.600(3) . Yb1 C12 2.604(3) . Yb1 C13 2.605(3) . Yb1 C14 2.606(3) . Yb1 C25 2.617(3) . Yb1 C23 2.620(3) . Yb1 C24 2.627(3) . Ni1 C9 1.924(3) . Ni1 C10 1.925(3) . Ni1 N3 1.953(3) . Ni1 N4 1.959(2) . N1 C1 1.339(3) . N1 C4 1.382(4) . N2 C6 1.340(3) . N2 C5 1.373(4) . N3 C8 1.338(4) . N3 C5 1.372(4) . N4 C3 1.320(4) . N4 C4 1.378(4) . C1 C2 1.372(4) . C1 H1 0.9500 . C2 C3 1.390(4) . C2 H2 0.9500 . C3 H3 0.9500 . C4 C5 1.403(4) . C6 C7 1.378(4) . C6 H6 0.9500 . C7 C8 1.376(5) . C7 H7 0.9500 . C8 H8 0.9500 . C9 H9A 0.9800 . C9 H9B 0.9800 . C9 H9C 0.9800 . C10 H10A 0.9800 . C10 H10B 0.9800 . C10 H10C 0.9800 . C11 C15 1.405(4) . C11 C12 1.419(4) . C11 C16 1.501(4) . C12 C13 1.421(4) . C12 C17 1.492(4) . C13 C14 1.407(5) . C13 C18 1.504(4) . C14 C15 1.426(4) . C14 C19 1.499(4) . C15 C20 1.504(4) . C16 H16A 0.9800 . C16 H16B 0.9800 . C16 H16C 0.9800 . C17 H17A 0.9800 . C17 H17B 0.9800 . C17 H17C 0.9800 . C18 H18A 0.9800 . C18 H18B 0.9800 . C18 H18C 0.9800 . C19 H19A 0.9800 . C19 H19B 0.9800 . C19 H19C 0.9800 . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 0.9800 . C21 C25 1.409(4) . C21 C22 1.413(4) . C21 C26 1.507(4) . C22 C23 1.421(4) . C22 C27 1.505(4) . C23 C24 1.410(4) . C23 C28 1.506(4) . C24 C25 1.424(4) . C24 C29 1.496(4) . C25 C30 1.492(4) . C26 H26A 0.9800 . C26 H26B 0.9800 . C26 H26C 0.9800 . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . C28 H28A 0.9800 . C28 H28B 0.9800 . C28 H28C 0.9800 . C29 H29A 0.9800 . C29 H29B 0.9800 . C29 H29C 0.9800 . C30 H30A 0.9800 . C30 H30B 0.9800 . C30 H30C 0.9800 . C31 C32 1.3900 . C31 C36 1.3900 . C31 H31 0.9500 . C32 C33 1.3900 . C32 H32 0.9500 . C33 C34 1.3900 . C33 H33 0.9500 . C34 C35 1.3900 . C34 H34 0.9500 . C35 C36 1.3900 . C35 H35 0.9500 . C36 C37 1.446(9) . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 C44 1.060(12) . C38 C39 1.3900 . C38 C43 1.3900 . C39 C40 1.3900 . C39 H39 0.9500 . C40 C41 1.3900 . C40 H40 0.9500 . C41 C42 1.3900 . C41 H41 0.9500 . C42 C43 1.3900 . C42 H42 0.9500 . C43 H43 0.9500 . C44 H44A 0.9800 . C44 H44B 0.9800 . C44 H44C 0.9800 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C4 N1 C1 C2 1.6(4) . . . . Yb1 N1 C1 C2 -170.0(2) . . . . N1 C1 C2 C3 1.5(5) . . . . C4 N4 C3 C2 -0.2(4) . . . . Ni1 N4 C3 C2 178.7(2) . . . . C1 C2 C3 N4 -2.3(5) . . . . C3 N4 C4 N1 3.7(4) . . . . Ni1 N4 C4 N1 -175.4(2) . . . . C3 N4 C4 C5 -177.7(3) . . . . Ni1 N4 C4 C5 3.2(3) . . . . C3 N4 C4 Yb1 34.7(9) . . . . Ni1 N4 C4 Yb1 -144.4(6) . . . . C1 N1 C4 N4 -4.4(4) . . . . Yb1 N1 C4 N4 168.7(2) . . . . C1 N1 C4 C5 177.1(3) . . . . Yb1 N1 C4 C5 -9.9(3) . . . . C1 N1 C4 Yb1 -173.0(3) . . . . C8 N3 C5 N2 -3.5(4) . . . . Ni1 N3 C5 N2 175.2(2) . . . . C8 N3 C5 C4 177.7(3) . . . . Ni1 N3 C5 C4 -3.6(3) . . . . C8 N3 C5 Yb1 -34.1(9) . . . . Ni1 N3 C5 Yb1 144.6(6) . . . . C6 N2 C5 N3 3.0(4) . . . . Yb1 N2 C5 N3 -169.0(2) . . . . C6 N2 C5 C4 -178.3(2) . . . . Yb1 N2 C5 C4 9.8(3) . . . . C6 N2 C5 Yb1 171.9(3) . . . . N4 C4 C5 N3 0.3(4) . . . . N1 C4 C5 N3 178.9(2) . . . . Yb1 C4 C5 N3 172.0(2) . . . . N4 C4 C5 N2 -178.6(2) . . . . N1 C4 C5 N2 0.1(4) . . . . Yb1 C4 C5 N2 -6.8(2) . . . . N4 C4 C5 Yb1 -171.8(2) . . . . N1 C4 C5 Yb1 6.9(2) . . . . C5 N2 C6 C7 0.2(4) . . . . Yb1 N2 C6 C7 170.5(2) . . . . N2 C6 C7 C8 -2.4(5) . . . . C5 N3 C8 C7 0.9(5) . . . . Ni1 N3 C8 C7 -177.4(2) . . . . C6 C7 C8 N3 1.9(5) . . . . C15 C11 C12 C13 0.5(3) . . . . C16 C11 C12 C13 176.0(3) . . . . Yb1 C11 C12 C13 -67.1(2) . . . . C15 C11 C12 C17 -173.5(3) . . . . C16 C11 C12 C17 2.0(5) . . . . Yb1 C11 C12 C17 119.0(3) . . . . C15 C11 C12 Yb1 67.5(2) . . . . C16 C11 C12 Yb1 -116.9(3) . . . . C11 C12 C13 C14 -0.3(3) . . . . C17 C12 C13 C14 173.6(3) . . . . Yb1 C12 C13 C14 -67.0(2) . . . . C11 C12 C13 C18 -173.6(3) . . . . C17 C12 C13 C18 0.3(5) . . . . Yb1 C12 C13 C18 119.7(3) . . . . C11 C12 C13 Yb1 66.7(2) . . . . C17 C12 C13 Yb1 -119.4(3) . . . . C12 C13 C14 C15 0.0(3) . . . . C18 C13 C14 C15 173.2(3) . . . . Yb1 C13 C14 C15 -66.8(2) . . . . C12 C13 C14 C19 -170.8(3) . . . . C18 C13 C14 C19 2.4(5) . . . . Yb1 C13 C14 C19 122.3(3) . . . . C12 C13 C14 Yb1 66.9(2) . . . . C18 C13 C14 Yb1 -119.9(3) . . . . C12 C11 C15 C14 -0.5(3) . . . . C16 C11 C15 C14 -176.0(3) . . . . Yb1 C11 C15 C14 67.1(2) . . . . C12 C11 C15 C20 170.4(3) . . . . C16 C11 C15 C20 -5.2(5) . . . . Yb1 C11 C15 C20 -122.0(3) . . . . C12 C11 C15 Yb1 -67.6(2) . . . . C16 C11 C15 Yb1 116.8(3) . . . . C13 C14 C15 C11 0.3(3) . . . . C19 C14 C15 C11 170.5(3) . . . . Yb1 C14 C15 C11 -66.9(2) . . . . C13 C14 C15 C20 -170.3(3) . . . . C19 C14 C15 C20 -0.1(5) . . . . Yb1 C14 C15 C20 122.5(3) . . . . C13 C14 C15 Yb1 67.2(2) . . . . C19 C14 C15 Yb1 -122.6(3) . . . . C25 C21 C22 C23 -1.1(3) . . . . C26 C21 C22 C23 -174.9(3) . . . . Yb1 C21 C22 C23 67.69(19) . . . . C25 C21 C22 C27 168.7(3) . . . . C26 C21 C22 C27 -5.2(5) . . . . Yb1 C21 C22 C27 -122.6(3) . . . . C25 C21 C22 Yb1 -68.76(19) . . . . C26 C21 C22 Yb1 117.4(3) . . . . C21 C22 C23 C24 0.6(3) . . . . C27 C22 C23 C24 -168.9(3) . . . . Yb1 C22 C23 C24 67.37(19) . . . . C21 C22 C23 C28 174.3(3) . . . . C27 C22 C23 C28 4.8(5) . . . . Yb1 C22 C23 C28 -118.9(3) . . . . C21 C22 C23 Yb1 -66.75(19) . . . . C27 C22 C23 Yb1 123.8(3) . . . . C22 C23 C24 C25 0.1(3) . . . . C28 C23 C24 C25 -173.7(3) . . . . Yb1 C23 C24 C25 66.59(19) . . . . C22 C23 C24 C29 172.6(3) . . . . C28 C23 C24 C29 -1.2(5) . . . . Yb1 C23 C24 C29 -120.9(3) . . . . C22 C23 C24 Yb1 -66.53(19) . . . . C28 C23 C24 Yb1 119.7(3) . . . . C22 C21 C25 C24 1.1(3) . . . . C26 C21 C25 C24 174.9(3) . . . . Yb1 C21 C25 C24 -67.12(19) . . . . C22 C21 C25 C30 -173.1(3) . . . . C26 C21 C25 C30 0.7(5) . . . . Yb1 C21 C25 C30 118.7(3) . . . . C22 C21 C25 Yb1 68.23(19) . . . . C26 C21 C25 Yb1 -118.0(3) . . . . C23 C24 C25 C21 -0.7(3) . . . . C29 C24 C25 C21 -173.4(3) . . . . Yb1 C24 C25 C21 66.05(19) . . . . C23 C24 C25 C30 173.6(3) . . . . C29 C24 C25 C30 1.0(5) . . . . Yb1 C24 C25 C30 -119.6(3) . . . . C23 C24 C25 Yb1 -66.8(2) . . . . C29 C24 C25 Yb1 120.6(3) . . . . C36 C31 C32 C33 0.0 . . . . C31 C32 C33 C34 0.0 . . . . C32 C33 C34 C35 0.0 . . . . C33 C34 C35 C36 0.0 . . . . C34 C35 C36 C31 0.0 . . . . C34 C35 C36 C37 -178.8(8) . . . . C32 C31 C36 C35 0.0 . . . . C32 C31 C36 C37 178.8(8) . . . . C44 C38 C39 C40 -176.6(9) . . . . C43 C38 C39 C40 0.0 . . . . C38 C39 C40 C41 0.0 . . . . C39 C40 C41 C42 0.0 . . . . C40 C41 C42 C43 0.0 . . . . C41 C42 C43 C38 0.0 . . . . C44 C38 C43 C42 176.8(8) . . . . C39 C38 C43 C42 0.0 . . . .