data_2 _publ_contact_author_name 'Mark Niemeyer' _publ_contact_author_address ; Institut f\"ur Anorganische Chemie Universit\"at Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Germany ; _publ_contact_author_email 'niemeyer@iac.uni-stuttgart.de' loop_ _publ_author_name _publ_author_address 'Niemeyer, Mark' ; Institut f\"ur Anorganische Chemie Universit\"at Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Germany ; 'Hauber, Sven-Oliver' ; Institut f\"ur Anorganische Chemie Universit\"at Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Germany ; _publ_requested_journal 'Inorg. Chem.' _journal_name_full 'Inorganic Chemistry' _audit_creation_method SHELXL-97 _chemical_name_systematic ; '((1-(2',4',6'-triisopropylbiphenyl-2)) (3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2')) (triazenido-N,N'))(pentafluorophenyl)europium(II)' ; _chemical_name_common ? _chemical_melting_point '80–120deg.C (dec.)' _chemical_formula_moiety ? _chemical_formula_sum 'C51 H52 Eu F5 N3' _chemical_formula_weight 953.92 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Eu' 'Eu' -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.043(2) _cell_length_b 11.166(3) _cell_length_c 23.368(4) _cell_angle_alpha 96.206(16) _cell_angle_beta 93.326(17) _cell_angle_gamma 106.806(19) _cell_volume 2235.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour 'deep orange' _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.65 _exptl_crystal_size_min 0.55 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.417 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 974 _exptl_absorpt_coefficient_mu 1.461 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.4278 _exptl_absorpt_correction_T_max 0.5004 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens P3' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 298 _diffrn_standards_interval_time ? _diffrn_standards_decay_% '<1.5%' _diffrn_reflns_number 10905 _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_sigmaI/netI 0.0199 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10256 _reflns_number_gt 9558 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment refU _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10256 _refine_ls_number_parameters 594 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0289 _refine_ls_R_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0677 _refine_ls_wR_factor_gt 0.0661 _refine_ls_goodness_of_fit_ref 1.376 _refine_ls_restrained_S_all 1.376 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 Eu Eu -0.235303(11) -0.313989(9) -0.296687(4) 0.02339(4) Uani 1 1 d . . . N1 N -0.23213(19) -0.36422(15) -0.19277(7) 0.0229(3) Uani 1 1 d . . . N2 N -0.10907(19) -0.27340(15) -0.16943(7) 0.0227(3) Uani 1 1 d . . . N3 N -0.03350(19) -0.21985(15) -0.21076(7) 0.0234(3) Uani 1 1 d . . . C1 C -0.3309(2) -0.42901(18) -0.15486(8) 0.0221(4) Uani 1 1 d . . . C2 C -0.4804(2) -0.49743(19) -0.18174(9) 0.0251(4) Uani 1 1 d . . . C3 C -0.5925(2) -0.5663(2) -0.15018(10) 0.0320(4) Uani 1 1 d . . . H3A H -0.6934 -0.6095 -0.1683 0.041(7) Uiso 1 1 calc R . . C4 C -0.5576(3) -0.5721(2) -0.09218(10) 0.0372(5) Uani 1 1 d . . . H4A H -0.6340 -0.6199 -0.0706 0.035(7) Uiso 1 1 calc R . . C5 C -0.4095(3) -0.5073(2) -0.06583(9) 0.0337(5) Uani 1 1 d . . . H5A H -0.3862 -0.5129 -0.0262 0.044(8) Uiso 1 1 calc R . . C6 C -0.2942(2) -0.43433(18) -0.09574(9) 0.0252(4) Uani 1 1 d . . . C7 C -0.5148(2) -0.49112(19) -0.24447(9) 0.0248(4) Uani 1 1 d . . . C8 C -0.4706(2) -0.57181(19) -0.28657(9) 0.0278(4) Uani 1 1 d . . . C9 C -0.4989(3) -0.5620(2) -0.34516(10) 0.0343(5) Uani 1 1 d . . . H9A H -0.4759 -0.6238 -0.3750 0.062(10) Uiso 1 1 calc R . . C10 C -0.5689(3) -0.4748(3) -0.36307(10) 0.0375(5) Uani 1 1 d . . . C11 C -0.6104(3) -0.3954(2) -0.32089(11) 0.0381(5) Uani 1 1 d . . . H11A H -0.6606 -0.3323 -0.3332 0.048(8) Uiso 1 1 calc R . . C12 C -0.5875(2) -0.4038(2) -0.26178(10) 0.0310(4) Uani 1 1 d . . . C13 C -0.3911(3) -0.6648(2) -0.26838(11) 0.0338(5) Uani 1 1 d . . . H13A H -0.4608 -0.7252 -0.2472 0.053(9) Uiso 1 1 calc R . . H13B H -0.2962 -0.6196 -0.2434 0.048(8) Uiso 1 1 calc R . . H13C H -0.3647 -0.7100 -0.3027 0.053(9) Uiso 1 1 calc R . . C14 C -0.6040(4) -0.4709(4) -0.42708(12) 0.0596(8) Uani 1 1 d . . . H14A H -0.6854 -0.5480 -0.4436 0.123(5) Uiso 1 1 calc R . . H14B H -0.5099 -0.4650 -0.4468 0.123(5) Uiso 1 1 calc R . . H14C H -0.6393 -0.3973 -0.4321 0.123(5) Uiso 1 1 calc R . . C15 C -0.6461(3) -0.3233(3) -0.21831(12) 0.0428(6) Uani 1 1 d . . . H15A H -0.7448 -0.3735 -0.2065 0.068(10) Uiso 1 1 calc R . . H15B H -0.6617 -0.2513 -0.2357 0.075(11) Uiso 1 1 calc R . . H15C H -0.5700 -0.2925 -0.1844 0.053(9) Uiso 1 1 calc R . . C16 C -0.1391(2) -0.36694(19) -0.06326(8) 0.0260(4) Uani 1 1 d . . . C17 C -0.0140(3) -0.4176(2) -0.06808(9) 0.0292(4) Uani 1 1 d . . . C18 C 0.1283(3) -0.3531(2) -0.03709(10) 0.0356(5) Uani 1 1 d . . . H18A H 0.2127 -0.3872 -0.0408 0.047(8) Uiso 1 1 calc R . . C19 C 0.1509(3) -0.2410(2) -0.00103(10) 0.0387(5) Uani 1 1 d . . . C20 C 0.0265(3) -0.1922(2) 0.00361(10) 0.0387(5) Uani 1 1 d . . . H20A H 0.0398 -0.1158 0.0284 0.054(9) Uiso 1 1 calc R . . C21 C -0.1180(3) -0.2528(2) -0.02724(9) 0.0312(4) Uani 1 1 d . . . C22 C -0.0319(3) -0.5382(2) -0.10718(11) 0.0392(5) Uani 1 1 d . . . H22A H 0.0586 -0.5677 -0.0997 0.074(11) Uiso 1 1 calc R . . H22B H -0.0399 -0.5230 -0.1476 0.088(13) Uiso 1 1 calc R . . H22C H -0.1260 -0.6025 -0.0997 0.080(12) Uiso 1 1 calc R . . C23 C 0.3079(4) -0.1719(3) 0.03105(14) 0.0589(8) Uani 1 1 d . . . H23A H 0.3897 -0.1768 0.0059 0.123(5) Uiso 1 1 calc R . . H23B H 0.3215 -0.2109 0.0658 0.123(5) Uiso 1 1 calc R . . H23C H 0.3142 -0.0832 0.0422 0.123(5) Uiso 1 1 calc R . . C24 C -0.2470(3) -0.1920(2) -0.02396(12) 0.0450(6) Uani 1 1 d . . . H24A H -0.2139 -0.1160 0.0045 0.072(11) Uiso 1 1 calc R . . H24B H -0.3396 -0.2515 -0.0123 0.070(11) Uiso 1 1 calc R . . H24C H -0.2710 -0.1690 -0.0619 0.096(14) Uiso 1 1 calc R . . C25 C 0.0959(2) -0.11487(18) -0.19107(8) 0.0226(4) Uani 1 1 d . . . C26 C 0.1265(2) -0.01846(18) -0.22668(8) 0.0234(4) Uani 1 1 d . . . C27 C 0.2520(3) 0.0894(2) -0.20996(10) 0.0313(4) Uani 1 1 d . . . H27A H 0.2727 0.1559 -0.2333 0.046(8) Uiso 1 1 calc R . . C28 C 0.3472(3) 0.1005(2) -0.15948(11) 0.0358(5) Uani 1 1 d . . . H28A H 0.4337 0.1734 -0.1489 0.043(8) Uiso 1 1 calc R . . C29 C 0.3154(3) 0.0047(2) -0.12473(10) 0.0338(5) Uani 1 1 d . . . H29A H 0.3799 0.0130 -0.0901 0.046(8) Uiso 1 1 calc R . . C30 C 0.1904(2) -0.1033(2) -0.13994(9) 0.0279(4) Uani 1 1 d . . . H30A H 0.1693 -0.1685 -0.1159 0.034(7) Uiso 1 1 calc R . . C31 C 0.0128(2) -0.03294(18) -0.27844(8) 0.0233(4) Uani 1 1 d . . . C32 C -0.1343(2) -0.01732(18) -0.26946(9) 0.0259(4) Uani 1 1 d . . . C33 C -0.2446(2) -0.0393(2) -0.31720(10) 0.0294(4) Uani 1 1 d . . . H33A H -0.3426 -0.0168 -0.3117 0.030(6) Uiso 1 1 calc R . . C34 C -0.2134(2) -0.0745(2) -0.37345(10) 0.0296(4) Uani 1 1 d . . . C35 C -0.0679(2) -0.0894(2) -0.38082(9) 0.0291(4) Uani 1 1 d . . . H35A H -0.0451 -0.1147 -0.4186 0.036(7) Uiso 1 1 calc R . . C36 C 0.0460(2) -0.06859(19) -0.33465(9) 0.0240(4) Uani 1 1 d . . . C37 C -0.1712(3) 0.0278(2) -0.20948(10) 0.0339(5) Uani 1 1 d . . . H37A H -0.0987 0.0077 -0.1806 0.035(7) Uiso 1 1 calc R . . C38 C -0.3354(4) -0.0391(4) -0.19670(16) 0.0800(13) Uani 1 1 d . . . H38A H -0.3510 -0.0095 -0.1571 0.123(5) Uiso 1 1 calc R . . H38B H -0.3514 -0.1303 -0.2008 0.123(5) Uiso 1 1 calc R . . H38C H -0.4098 -0.0204 -0.2239 0.123(5) Uiso 1 1 calc R . . C39 C -0.1379(6) 0.1696(3) -0.20195(17) 0.0851(14) Uani 1 1 d . . . H39A H -0.1577 0.1985 -0.1628 0.123(5) Uiso 1 1 calc R . . H39B H -0.2053 0.1929 -0.2303 0.123(5) Uiso 1 1 calc R . . H39C H -0.0291 0.2094 -0.2078 0.123(5) Uiso 1 1 calc R . . C40 C -0.3299(3) -0.0832(2) -0.42452(11) 0.0374(5) Uani 1 1 d . . . H40A H -0.4362 -0.1107 -0.4111 0.058(9) Uiso 1 1 calc R . . C41 C -0.3240(4) -0.1773(3) -0.47619(13) 0.0565(8) Uani 1 1 d . . . H41A H -0.3279 -0.2585 -0.4631 0.057(9) Uiso 1 1 calc R . . H41B H -0.2274 -0.1452 -0.4941 0.075(12) Uiso 1 1 calc R . . H41C H -0.4128 -0.1885 -0.5045 0.056(9) Uiso 1 1 calc R . . C42 C -0.3042(4) 0.0483(3) -0.44232(16) 0.0606(9) Uani 1 1 d . . . H42A H -0.3123 0.1068 -0.4090 0.072(12) Uiso 1 1 calc R . . H42B H -0.3829 0.0452 -0.4735 0.067(10) Uiso 1 1 calc R . . H42C H -0.2007 0.0774 -0.4558 0.074(12) Uiso 1 1 calc R . . C43 C 0.2071(2) -0.0770(2) -0.34690(9) 0.0289(4) Uani 1 1 d . . . H43A H 0.2586 -0.0928 -0.3106 0.034(7) Uiso 1 1 calc R . . C44 C 0.2019(3) -0.1833(2) -0.39441(11) 0.0367(5) Uani 1 1 d . . . H44A H 0.1339 -0.2630 -0.3849 0.050(8) Uiso 1 1 calc R . . H44B H 0.3067 -0.1903 -0.3976 0.040(7) Uiso 1 1 calc R . . H44C H 0.1616 -0.1651 -0.4313 0.035(7) Uiso 1 1 calc R . . C45 C 0.3037(3) 0.0503(2) -0.36304(13) 0.0449(6) Uani 1 1 d . . . H45A H 0.4087 0.0471 -0.3694 0.078(12) Uiso 1 1 calc R . . H45B H 0.3090 0.1174 -0.3316 0.053(9) Uiso 1 1 calc R . . H45C H 0.2548 0.0677 -0.3985 0.085(13) Uiso 1 1 calc R . . C51 C -0.0978(3) -0.4743(2) -0.34388(11) 0.0362(5) Uani 1 1 d . . . C52 C -0.0173(3) -0.5425(2) -0.31704(11) 0.0397(5) Uani 1 1 d . . . F52 F 0.0128(2) -0.5224(2) -0.25829(8) 0.0674(5) Uani 1 1 d . . . C53 C 0.0363(3) -0.6342(3) -0.34524(15) 0.0490(7) Uani 1 1 d . . . F53 F 0.1165(2) -0.6978(2) -0.31562(13) 0.0871(7) Uani 1 1 d . . . C54 C 0.0080(3) -0.6608(3) -0.40373(16) 0.0548(8) Uani 1 1 d . . . F54 F 0.0614(3) -0.74873(19) -0.43301(13) 0.0959(9) Uani 1 1 d . . . C55 C -0.0736(4) -0.5970(3) -0.43383(12) 0.0521(7) Uani 1 1 d . . . F55 F -0.1047(3) -0.6253(2) -0.49118(8) 0.0933(8) Uani 1 1 d . . . C56 C -0.1228(3) -0.5058(2) -0.40240(12) 0.0409(5) Uani 1 1 d . . . F56 F -0.2054(2) -0.4443(2) -0.43353(9) 0.0713(5) Uani 1 1 d . . . 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 Eu 0.02595(6) 0.02363(6) 0.01795(5) 0.00119(3) 0.00004(4) 0.00419(4) N1 0.0222(8) 0.0231(8) 0.0201(8) 0.0024(6) 0.0006(6) 0.0018(6) N2 0.0227(8) 0.0217(8) 0.0224(8) 0.0042(6) 0.0018(6) 0.0040(6) N3 0.0244(8) 0.0222(8) 0.0194(7) 0.0027(6) 0.0015(6) 0.0004(6) C1 0.0234(9) 0.0210(8) 0.0208(9) 0.0026(7) 0.0036(7) 0.0046(7) C2 0.0239(9) 0.0252(9) 0.0237(9) 0.0009(7) 0.0024(7) 0.0043(7) C3 0.0249(10) 0.0309(10) 0.0326(11) 0.0021(8) 0.0050(8) -0.0030(8) C4 0.0363(12) 0.0362(12) 0.0337(12) 0.0078(9) 0.0118(9) -0.0004(9) C5 0.0389(12) 0.0361(11) 0.0228(10) 0.0076(8) 0.0065(9) 0.0040(9) C6 0.0296(10) 0.0218(9) 0.0226(9) 0.0030(7) 0.0033(8) 0.0046(8) C7 0.0192(9) 0.0272(9) 0.0236(9) 0.0001(7) 0.0006(7) 0.0012(7) C8 0.0216(9) 0.0252(9) 0.0302(10) -0.0023(8) 0.0018(8) -0.0006(7) C9 0.0285(10) 0.0363(11) 0.0276(11) -0.0076(9) 0.0005(8) -0.0020(9) C10 0.0258(10) 0.0508(14) 0.0278(11) 0.0049(10) -0.0051(8) 0.0004(10) C11 0.0282(11) 0.0457(13) 0.0400(13) 0.0107(10) -0.0047(9) 0.0101(10) C12 0.0232(9) 0.0338(11) 0.0332(11) 0.0013(9) -0.0007(8) 0.0059(8) C13 0.0317(11) 0.0257(10) 0.0410(12) 0.0006(9) 0.0059(9) 0.0048(8) C14 0.0488(16) 0.089(2) 0.0316(13) 0.0121(14) -0.0094(12) 0.0061(16) C15 0.0363(13) 0.0440(14) 0.0501(15) 0.0004(11) 0.0060(11) 0.0166(11) C16 0.0326(10) 0.0268(9) 0.0166(8) 0.0046(7) 0.0015(7) 0.0051(8) C17 0.0356(11) 0.0284(10) 0.0233(9) 0.0063(8) 0.0006(8) 0.0084(8) C18 0.0376(12) 0.0401(12) 0.0296(11) 0.0103(9) -0.0028(9) 0.0112(10) C19 0.0416(13) 0.0397(12) 0.0259(11) 0.0071(9) -0.0094(9) -0.0004(10) C20 0.0511(14) 0.0295(11) 0.0265(11) -0.0022(8) -0.0035(10) 0.0014(10) C21 0.0413(12) 0.0283(10) 0.0223(9) 0.0024(8) 0.0023(8) 0.0080(9) C22 0.0447(13) 0.0341(12) 0.0393(13) -0.0006(10) 0.0036(10) 0.0145(10) C23 0.0501(17) 0.0617(19) 0.0480(16) 0.0045(14) -0.0196(13) -0.0042(14) C24 0.0549(16) 0.0336(12) 0.0462(15) -0.0038(11) 0.0088(12) 0.0152(11) C25 0.0225(9) 0.0223(9) 0.0204(9) -0.0013(7) 0.0023(7) 0.0037(7) C26 0.0234(9) 0.0231(9) 0.0221(9) 0.0011(7) 0.0039(7) 0.0047(7) C27 0.0316(11) 0.0235(10) 0.0333(11) 0.0047(8) 0.0035(9) -0.0007(8) C28 0.0294(11) 0.0300(11) 0.0376(12) -0.0019(9) -0.0015(9) -0.0043(9) C29 0.0288(11) 0.0388(12) 0.0266(10) -0.0017(9) -0.0054(8) 0.0025(9) C30 0.0267(10) 0.0301(10) 0.0239(9) 0.0041(8) 0.0003(8) 0.0038(8) C31 0.0237(9) 0.0207(8) 0.0241(9) 0.0048(7) 0.0025(7) 0.0040(7) C32 0.0279(10) 0.0214(9) 0.0296(10) 0.0038(7) 0.0079(8) 0.0080(8) C33 0.0229(9) 0.0300(10) 0.0382(11) 0.0074(9) 0.0068(8) 0.0103(8) C34 0.0247(10) 0.0309(10) 0.0338(11) 0.0088(8) 0.0013(8) 0.0078(8) C35 0.0248(10) 0.0400(11) 0.0238(10) 0.0055(8) 0.0040(8) 0.0110(9) C36 0.0225(9) 0.0271(9) 0.0236(9) 0.0063(7) 0.0052(7) 0.0076(7) C37 0.0383(12) 0.0311(11) 0.0350(12) -0.0005(9) 0.0106(9) 0.0152(9) C38 0.0519(19) 0.111(3) 0.059(2) -0.021(2) 0.0335(16) 0.0032(19) C39 0.157(4) 0.0340(15) 0.072(2) -0.0010(15) 0.045(3) 0.038(2) C40 0.0234(10) 0.0490(14) 0.0393(12) 0.0118(10) -0.0040(9) 0.0095(9) C41 0.0555(18) 0.071(2) 0.0402(15) -0.0032(14) -0.0159(13) 0.0219(15) C42 0.0534(18) 0.0560(18) 0.071(2) 0.0227(16) -0.0219(15) 0.0148(14) C43 0.0214(9) 0.0398(11) 0.0273(10) 0.0066(8) 0.0050(8) 0.0104(8) C44 0.0319(11) 0.0437(13) 0.0388(12) 0.0056(10) 0.0095(9) 0.0167(10) C45 0.0317(12) 0.0407(13) 0.0598(17) 0.0065(12) 0.0187(11) 0.0041(10) C51 0.0315(11) 0.0297(11) 0.0422(13) -0.0025(9) 0.0117(9) 0.0020(9) C52 0.0286(11) 0.0442(13) 0.0388(13) 0.0031(10) 0.0055(9) -0.0005(10) F52 0.0555(11) 0.0920(14) 0.0409(9) 0.0090(9) -0.0026(8) 0.0014(10) C53 0.0303(12) 0.0409(14) 0.078(2) 0.0144(13) 0.0126(12) 0.0105(10) F53 0.0568(12) 0.0783(14) 0.144(2) 0.0486(15) 0.0170(13) 0.0336(11) C54 0.0452(15) 0.0329(13) 0.081(2) -0.0096(13) 0.0275(15) 0.0059(11) F54 0.0855(15) 0.0517(11) 0.147(2) -0.0248(13) 0.0606(16) 0.0185(11) C55 0.0552(16) 0.0509(16) 0.0348(13) -0.0136(11) 0.0145(12) -0.0036(13) F55 0.1106(19) 0.1019(18) 0.0376(10) -0.0264(11) 0.0159(11) -0.0038(14) C56 0.0391(13) 0.0387(13) 0.0427(13) 0.0057(10) 0.0060(10) 0.0071(10) F56 0.0686(12) 0.0845(14) 0.0659(12) 0.0294(11) -0.0021(10) 0.0255(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu N3 2.5448(17) . ? Eu N1 2.5510(17) . ? Eu C51 2.643(2) . ? Eu N2 3.0607(17) . ? Eu C8 3.088(2) . ? Eu C7 3.127(2) . ? Eu C9 3.134(2) . ? Eu C32 3.153(2) . ? Eu C33 3.179(2) . ? Eu C12 3.232(2) . ? Eu C10 3.233(2) . ? Eu C11 3.246(2) . ? N1 N2 1.312(2) . ? N1 C1 1.401(2) . ? N2 N3 1.313(2) . ? N3 C25 1.408(2) . ? C1 C6 1.414(3) . ? C1 C2 1.416(3) . ? C2 C3 1.386(3) . ? C2 C7 1.494(3) . ? C3 C4 1.387(3) . ? C4 C5 1.394(3) . ? C5 C6 1.399(3) . ? C6 C16 1.500(3) . ? C7 C12 1.404(3) . ? C7 C8 1.415(3) . ? C8 C9 1.400(3) . ? C8 C13 1.505(3) . ? C9 C10 1.392(4) . ? C10 C11 1.395(4) . ? C10 C14 1.519(3) . ? C11 C12 1.402(3) . ? C12 C15 1.504(3) . ? C16 C21 1.406(3) . ? C16 C17 1.409(3) . ? C17 C18 1.393(3) . ? C17 C22 1.505(3) . ? C18 C19 1.387(4) . ? C19 C20 1.389(4) . ? C19 C23 1.513(3) . ? C20 C21 1.400(3) . ? C21 C24 1.511(3) . ? C25 C30 1.400(3) . ? C25 C26 1.406(3) . ? C26 C27 1.395(3) . ? C26 C31 1.504(3) . ? C27 C28 1.392(3) . ? C28 C29 1.387(3) . ? C29 C30 1.390(3) . ? C31 C36 1.406(3) . ? C31 C32 1.416(3) . ? C32 C33 1.403(3) . ? C32 C37 1.526(3) . ? C33 C34 1.399(3) . ? C34 C35 1.391(3) . ? C34 C40 1.521(3) . ? C35 C36 1.399(3) . ? C36 C43 1.528(3) . ? C37 C39 1.512(4) . ? C37 C38 1.520(4) . ? C40 C41 1.526(4) . ? C40 C42 1.527(4) . ? C43 C44 1.523(3) . ? C43 C45 1.537(3) . ? C51 C56 1.363(4) . ? C51 C52 1.369(4) . ? C52 F52 1.365(3) . ? C52 C53 1.376(4) . ? C53 C54 1.360(5) . ? C53 F53 1.362(3) . ? C54 F54 1.353(3) . ? C54 C55 1.379(5) . ? C55 F55 1.337(3) . ? C55 C56 1.383(4) . ? C56 F56 1.378(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Eu N1 49.56(5) . . ? N3 Eu C51 96.61(7) . . ? N1 Eu C51 100.18(7) . . ? N3 Eu N2 24.97(5) . . ? N1 Eu N2 24.99(5) . . ? C51 Eu N2 102.53(7) . . ? N3 Eu C8 116.03(6) . . ? N1 Eu C8 68.59(6) . . ? C51 Eu C8 77.77(7) . . ? N2 Eu C8 93.25(5) . . ? N3 Eu C7 104.36(5) . . ? N1 Eu C7 55.19(5) . . ? C51 Eu C7 102.55(7) . . ? N2 Eu C7 79.39(5) . . ? C8 Eu C7 26.31(5) . . ? N3 Eu C9 141.27(6) . . ? N1 Eu C9 94.54(6) . . ? C51 Eu C9 73.28(7) . . ? N2 Eu C9 119.24(6) . . ? C8 Eu C9 25.99(6) . . ? C7 Eu C9 45.59(6) . . ? N3 Eu C32 64.65(6) . . ? N1 Eu C32 98.06(6) . . ? C51 Eu C32 133.00(6) . . ? N2 Eu C32 78.48(5) . . ? C8 Eu C32 149.08(5) . . ? C7 Eu C32 123.30(5) . . ? C9 Eu C32 147.26(6) . . ? N3 Eu C33 90.25(6) . . ? N1 Eu C33 117.52(6) . . ? C51 Eu C33 134.70(7) . . ? N2 Eu C33 102.16(5) . . ? C8 Eu C33 137.45(6) . . ? C7 Eu C33 118.98(6) . . ? C9 Eu C33 123.80(6) . . ? C32 Eu C33 25.61(6) . . ? N3 Eu C12 113.82(6) . . ? N1 Eu C12 70.86(6) . . ? C51 Eu C12 122.40(7) . . ? N2 Eu C12 90.80(5) . . ? C8 Eu C12 45.36(6) . . ? C7 Eu C12 25.45(5) . . ? C9 Eu C12 52.06(6) . . ? C32 Eu C12 104.46(6) . . ? C33 Eu C12 94.49(6) . . ? N3 Eu C10 156.78(6) . . ? N1 Eu C10 107.76(6) . . ? C51 Eu C10 92.26(7) . . ? N2 Eu C10 131.88(5) . . ? C8 Eu C10 45.33(6) . . ? C7 Eu C10 52.63(6) . . ? C9 Eu C10 25.19(7) . . ? C32 Eu C10 122.35(6) . . ? C33 Eu C10 98.66(6) . . ? C12 Eu C10 44.44(6) . . ? N3 Eu C11 137.13(6) . . ? N1 Eu C11 95.68(6) . . ? C51 Eu C11 116.22(7) . . ? N2 Eu C11 115.51(6) . . ? C8 Eu C11 52.20(6) . . ? C7 Eu C11 44.54(6) . . ? C9 Eu C11 43.99(7) . . ? C32 Eu C11 104.49(6) . . ? C33 Eu C11 85.57(6) . . ? C12 Eu C11 24.99(6) . . ? C10 Eu C11 24.86(7) . . ? N2 N1 C1 116.96(16) . . ? N2 N1 Eu 99.79(11) . . ? C1 N1 Eu 140.56(13) . . ? N1 N2 N3 108.92(15) . . ? N1 N2 Eu 55.22(9) . . ? N3 N2 Eu 54.95(9) . . ? N2 N3 C25 114.35(16) . . ? N2 N3 Eu 100.08(11) . . ? C25 N3 Eu 142.05(13) . . ? N1 C1 C6 127.01(18) . . ? N1 C1 C2 113.30(17) . . ? C6 C1 C2 119.67(18) . . ? C3 C2 C1 120.61(19) . . ? C3 C2 C7 121.06(18) . . ? C1 C2 C7 118.32(17) . . ? C2 C3 C4 120.1(2) . . ? C3 C4 C5 119.5(2) . . ? C4 C5 C6 122.2(2) . . ? C5 C6 C1 117.85(19) . . ? C5 C6 C16 118.11(18) . . ? C1 C6 C16 124.04(18) . . ? C12 C7 C8 119.92(19) . . ? C12 C7 C2 120.41(19) . . ? C8 C7 C2 119.66(19) . . ? C12 C7 Eu 81.46(12) . . ? C8 C7 Eu 75.30(11) . . ? C2 C7 Eu 112.44(12) . . ? C9 C8 C7 119.1(2) . . ? C9 C8 C13 120.7(2) . . ? C7 C8 C13 120.27(19) . . ? C9 C8 Eu 78.86(12) . . ? C7 C8 Eu 78.39(12) . . ? C13 C8 Eu 111.73(13) . . ? C10 C9 C8 121.8(2) . . ? C10 C9 Eu 81.37(14) . . ? C8 C9 Eu 75.15(12) . . ? C9 C10 C11 118.3(2) . . ? C9 C10 C14 120.2(3) . . ? C11 C10 C14 121.5(3) . . ? C9 C10 Eu 73.43(12) . . ? C11 C10 Eu 78.09(13) . . ? C14 C10 Eu 120.61(17) . . ? C10 C11 C12 121.9(2) . . ? C10 C11 Eu 77.05(13) . . ? C12 C11 Eu 76.94(13) . . ? C11 C12 C7 119.0(2) . . ? C11 C12 C15 119.8(2) . . ? C7 C12 C15 121.2(2) . . ? C11 C12 Eu 78.06(13) . . ? C7 C12 Eu 73.09(12) . . ? C15 C12 Eu 121.41(15) . . ? C21 C16 C17 119.4(2) . . ? C21 C16 C6 120.09(19) . . ? C17 C16 C6 120.53(18) . . ? C18 C17 C16 119.2(2) . . ? C18 C17 C22 120.1(2) . . ? C16 C17 C22 120.7(2) . . ? C19 C18 C17 122.2(2) . . ? C18 C19 C20 118.1(2) . . ? C18 C19 C23 120.9(3) . . ? C20 C19 C23 121.0(3) . . ? C19 C20 C21 121.7(2) . . ? C20 C21 C16 119.4(2) . . ? C20 C21 C24 119.9(2) . . ? C16 C21 C24 120.6(2) . . ? C30 C25 C26 120.58(18) . . ? C30 C25 N3 124.13(18) . . ? C26 C25 N3 115.29(17) . . ? C27 C26 C25 118.86(18) . . ? C27 C26 C31 123.41(18) . . ? C25 C26 C31 117.52(17) . . ? C28 C27 C26 120.7(2) . . ? C29 C28 C27 119.8(2) . . ? C28 C29 C30 120.9(2) . . ? C29 C30 C25 119.21(19) . . ? C36 C31 C32 119.63(18) . . ? C36 C31 C26 121.61(17) . . ? C32 C31 C26 118.65(18) . . ? C36 C31 Eu 83.44(12) . . ? C32 C31 Eu 73.24(11) . . ? C26 C31 Eu 110.21(12) . . ? C33 C32 C31 118.87(19) . . ? C33 C32 C37 120.14(19) . . ? C31 C32 C37 120.95(19) . . ? C33 C32 Eu 78.26(12) . . ? C31 C32 Eu 81.30(11) . . ? C37 C32 Eu 112.54(13) . . ? C34 C33 C32 122.22(19) . . ? C34 C33 Eu 84.28(13) . . ? C32 C33 Eu 76.14(12) . . ? C35 C34 C33 117.52(19) . . ? C35 C34 C40 122.0(2) . . ? C33 C34 C40 120.2(2) . . ? C34 C35 C36 122.4(2) . . ? C35 C36 C31 119.32(18) . . ? C35 C36 C43 119.24(18) . . ? C31 C36 C43 121.33(18) . . ? C39 C37 C38 112.0(3) . . ? C39 C37 C32 109.8(2) . . ? C38 C37 C32 113.0(2) . . ? C34 C40 C41 114.2(2) . . ? C34 C40 C42 108.5(2) . . ? C41 C40 C42 110.6(3) . . ? C44 C43 C36 112.86(18) . . ? C44 C43 C45 110.35(19) . . ? C36 C43 C45 108.83(18) . . ? C56 C51 C52 113.8(2) . . ? C56 C51 Eu 117.12(18) . . ? C52 C51 Eu 128.64(18) . . ? F52 C52 C51 119.9(2) . . ? F52 C52 C53 115.7(3) . . ? C51 C52 C53 124.5(3) . . ? C54 C53 F53 120.0(3) . . ? C54 C53 C52 118.9(3) . . ? F53 C53 C52 121.2(3) . . ? F54 C54 C53 120.5(3) . . ? F54 C54 C55 119.4(3) . . ? C53 C54 C55 120.1(2) . . ? F55 C55 C54 120.1(3) . . ? F55 C55 C56 122.3(3) . . ? C54 C55 C56 117.5(3) . . ? C51 C56 F56 118.5(2) . . ? C51 C56 C55 125.2(3) . . ? F56 C56 C55 116.3(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.075 _refine_diff_density_min -0.460 _refine_diff_density_rms 0.067 #===END compound 2 data_3 _publ_contact_author_name 'Mark Niemeyer' _publ_contact_author_address ; Institut f\"ur Anorganische Chemie Universit\"at Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Germany ; _publ_contact_author_email 'niemeyer@iac.uni-stuttgart.de' loop_ _publ_author_name _publ_author_address 'Niemeyer, Mark' ; Institut f\"ur Anorganische Chemie Universit\"at Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Germany ; 'Hauber, Sven-Oliver' ; Institut f\"ur Anorganische Chemie Universit\"at Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart Germany ; _publ_requested_journal 'Inorg. Chem.' _journal_name_full 'Inorganic Chemistry' _audit_creation_method SHELXL-97 _chemical_name_systematic ; '((1-(2',4',6'-triisopropylbiphenyl-2)) (3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2')) (triazenido-N,N'))(pentafluorophenyl)ytterbium(II)' ; _chemical_name_common ? _chemical_melting_point '80–165deg.C (dec.)' _chemical_formula_moiety ? _chemical_formula_sum 'C51 H52 F5 N3 Yb' _chemical_formula_weight 975.00 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' 'F' 'F' 0.0171 0.0103 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0770(18) _cell_length_b 11.114(2) _cell_length_c 23.416(5) _cell_angle_alpha 96.91(3) _cell_angle_beta 93.71(3) _cell_angle_gamma 106.93(3) _cell_volume 2231.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 988 _exptl_absorpt_coefficient_mu 2.155 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.667 _exptl_absorpt_correction_T_max 0.949 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens P3' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 298 _diffrn_standards_interval_time ? _diffrn_standards_decay_% '< 0.5%' _diffrn_reflns_number 10167 _diffrn_reflns_av_R_equivalents 0.0420 _diffrn_reflns_av_sigmaI/netI 0.0790 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 27.00 _reflns_number_total 9552 _reflns_number_gt 7365 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9552 _refine_ls_number_parameters 599 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0810 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1026 _refine_ls_wR_factor_gt 0.0928 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 Yb Yb -0.24060(3) 0.68137(2) 0.708740(11) 0.02720(8) Uani 1 1 d . . . N1 N -0.2383(5) 0.6347(4) 0.80813(17) 0.0234(9) Uani 1 1 d . . . N2 N -0.1102(5) 0.7250(4) 0.83125(17) 0.0231(9) Uani 1 1 d . . . N3 N -0.0411(5) 0.7784(4) 0.78983(17) 0.0227(9) Uani 1 1 d . . . C1 C -0.3351(6) 0.5683(5) 0.8460(2) 0.0236(11) Uani 1 1 d . . . C2 C -0.4837(6) 0.4994(5) 0.8181(2) 0.0270(11) Uani 1 1 d . . . C3 C -0.5946(7) 0.4303(5) 0.8494(2) 0.0360(13) Uani 1 1 d . . . H3A H -0.6954 0.3861 0.8309 0.06(2) Uiso 1 1 calc R . . C4 C -0.5599(7) 0.4250(6) 0.9072(3) 0.0401(15) Uani 1 1 d . . . H4A H -0.6366 0.3777 0.9285 0.052(19) Uiso 1 1 calc R . . C5 C -0.4121(7) 0.4894(5) 0.9340(2) 0.0353(13) Uani 1 1 d . . . H5A H -0.3886 0.4836 0.9735 0.048(18) Uiso 1 1 calc R . . C6 C -0.2965(6) 0.5626(5) 0.9048(2) 0.0265(11) Uani 1 1 d . . . C7 C -0.5182(6) 0.5085(5) 0.7555(2) 0.0270(11) Uani 1 1 d . . . C8 C -0.4746(6) 0.4288(5) 0.7129(2) 0.0283(12) Uani 1 1 d . . . C9 C -0.4989(6) 0.4415(5) 0.6546(2) 0.0337(13) Uani 1 1 d . . . H9A H -0.4705 0.3871 0.6258 0.07(2) Uiso 1 1 calc R . . C10 C -0.5642(7) 0.5327(6) 0.6381(3) 0.0385(14) Uani 1 1 d . . . C11 C -0.6069(7) 0.6107(6) 0.6810(3) 0.0385(14) Uani 1 1 d . . . H11A H -0.6511 0.6734 0.6702 0.05(2) Uiso 1 1 calc R . . C12 C -0.5860(6) 0.5986(5) 0.7400(2) 0.0318(12) Uani 1 1 d . . . C13 C -0.3970(7) 0.3328(5) 0.7299(3) 0.0350(13) Uani 1 1 d . . . H13A H -0.3677 0.2903 0.6953 0.029(15) Uiso 1 1 calc R . . H13B H -0.4690 0.2694 0.7488 0.044(17) Uiso 1 1 calc R . . H13C H -0.3042 0.3764 0.7568 0.07(2) Uiso 1 1 calc R . . C14 C -0.5999(8) 0.5398(8) 0.5746(3) 0.0557(19) Uani 1 1 d . . . H14A H -0.5377 0.4980 0.5514 0.08(3) Uiso 1 1 calc R . . H14B H -0.5749 0.6290 0.5687 0.116 Uiso 1 1 calc R . . H14C H -0.7101 0.4969 0.5626 0.116 Uiso 1 1 calc R . . C15 C -0.6458(7) 0.6778(6) 0.7844(3) 0.0418(15) Uani 1 1 d . . . H15A H -0.5671 0.7130 0.8177 0.046(18) Uiso 1 1 calc R . . H15B H -0.7405 0.6244 0.7973 0.06(2) Uiso 1 1 calc R . . H15C H -0.6685 0.7474 0.7672 0.05(2) Uiso 1 1 calc R . . C16 C -0.1414(6) 0.6325(5) 0.9374(2) 0.0274(12) Uani 1 1 d . . . C17 C -0.0178(6) 0.5816(5) 0.9324(2) 0.0283(12) Uani 1 1 d . . . C18 C 0.1264(7) 0.6474(6) 0.9632(2) 0.0360(13) Uani 1 1 d . . . H18A H 0.2108 0.6138 0.9592 0.035(16) Uiso 1 1 calc R . . C19 C 0.1480(7) 0.7613(6) 0.9996(2) 0.0394(15) Uani 1 1 d . . . C20 C 0.0246(7) 0.8093(5) 1.0047(2) 0.0381(14) Uani 1 1 d . . . H20A H 0.0382 0.8862 1.0300 0.046(18) Uiso 1 1 calc R . . C21 C -0.1204(7) 0.7473(5) 0.9736(2) 0.0332(13) Uani 1 1 d . . . C22 C -0.0355(8) 0.4592(6) 0.8934(3) 0.0428(15) Uani 1 1 d . . . H22A H 0.0568 0.4320 0.9002 0.06(2) Uiso 1 1 calc R . . H22B H -0.0479 0.4723 0.8529 0.09(3) Uiso 1 1 calc R . . H22C H -0.1270 0.3935 0.9016 0.11(3) Uiso 1 1 calc R . . C23 C 0.3058(8) 0.8327(7) 1.0322(3) 0.060(2) Uani 1 1 d . . . H23A H 0.2948 0.8974 1.0626 0.090 Uiso 1 1 calc R . . H23B H 0.3755 0.8739 1.0052 0.090 Uiso 1 1 calc R . . H23C H 0.3489 0.7729 1.0497 0.090 Uiso 1 1 calc R . . C24 C -0.2477(8) 0.8080(6) 0.9769(3) 0.0464(16) Uani 1 1 d . . . H24A H -0.3443 0.7444 0.9824 0.044(18) Uiso 1 1 calc R . . H24B H -0.2615 0.8421 0.9409 0.10(3) Uiso 1 1 calc R . . H24C H -0.2206 0.8772 1.0095 0.11(3) Uiso 1 1 calc R . . C25 C 0.0912(6) 0.8826(5) 0.8089(2) 0.0229(10) Uani 1 1 d . . . C26 C 0.1229(6) 0.9779(5) 0.7725(2) 0.0249(11) Uani 1 1 d . . . C27 C 0.2502(6) 1.0842(5) 0.7881(2) 0.0308(12) Uani 1 1 d . . . H27A H 0.2722 1.1491 0.7642 0.022(13) Uiso 1 1 calc R . . C28 C 0.3470(7) 1.0970(6) 0.8389(3) 0.0385(14) Uani 1 1 d . . . H28A H 0.4352 1.1696 0.8491 0.021(13) Uiso 1 1 calc R . . C29 C 0.3136(7) 1.0035(6) 0.8743(2) 0.0353(13) Uani 1 1 d . . . H29A H 0.3785 1.0132 0.9091 0.023(13) Uiso 1 1 calc R . . C30 C 0.1877(6) 0.8965(5) 0.8598(2) 0.0266(11) Uani 1 1 d . . . H30A H 0.1666 0.8325 0.8842 0.019(13) Uiso 1 1 calc R . . C31 C 0.0092(6) 0.9608(5) 0.7204(2) 0.0237(11) Uani 1 1 d . . . C32 C -0.1389(6) 0.9732(5) 0.7290(2) 0.0284(12) Uani 1 1 d . . . C33 C -0.2488(6) 0.9487(5) 0.6812(3) 0.0338(13) Uani 1 1 d . . . H33A H -0.3493 0.9542 0.6872 0.054(19) Uiso 1 1 calc R . . C34 C -0.2175(6) 0.9165(5) 0.6248(2) 0.0320(12) Uani 1 1 d . . . C35 C -0.0713(6) 0.9039(5) 0.6178(2) 0.0309(12) Uani 1 1 d . . . H35A H -0.0482 0.8793 0.5799 0.019(13) Uiso 1 1 calc R . . C36 C 0.0434(6) 0.9262(5) 0.6643(2) 0.0261(11) Uani 1 1 d . . . C37 C -0.1752(7) 1.0232(5) 0.7888(3) 0.0379(14) Uani 1 1 d . . . H37A H -0.1020 1.0062 0.8183 0.047(18) Uiso 1 1 calc R . . C38 C -0.3370(9) 0.9563(9) 0.8011(4) 0.077(3) Uani 1 1 d . . . H38A H -0.3478 0.9789 0.8421 0.116 Uiso 1 1 calc R . . H38B H -0.3572 0.8642 0.7923 0.09(3) Uiso 1 1 calc R . . H38C H -0.4115 0.9824 0.7772 0.06(2) Uiso 1 1 calc R . . C39 C -0.1432(14) 1.1647(7) 0.7943(4) 0.082(3) Uani 1 1 d . . . H39A H -0.1645 1.1969 0.8327 0.09(3) Uiso 1 1 calc R . . H39B H -0.2099 1.1848 0.7646 0.09(3) Uiso 1 1 calc R . . H39C H -0.0344 1.2047 0.7891 0.10(4) Uiso 1 1 calc R . . C40 C -0.3306(7) 0.9098(6) 0.5730(3) 0.0413(15) Uani 1 1 d . . . H40A H -0.4374 0.8788 0.5849 0.035(16) Uiso 1 1 calc R . . C41 C -0.3218(9) 0.8202(8) 0.5198(3) 0.0564(19) Uani 1 1 d . . . H41A H -0.3250 0.7372 0.5308 0.11(4) Uiso 1 1 calc R . . H41B H -0.2250 0.8555 0.5031 0.09(3) Uiso 1 1 calc R . . H41C H -0.4099 0.8100 0.4912 0.06(2) Uiso 1 1 calc R . . C42 C -0.3079(10) 1.0439(7) 0.5586(4) 0.068(2) Uani 1 1 d . . . H42A H -0.3140 1.1001 0.5934 0.05(2) Uiso 1 1 calc R . . H42B H -0.3889 1.0422 0.5285 0.09(3) Uiso 1 1 calc R . . H42C H -0.2061 1.0754 0.5446 0.10(3) Uiso 1 1 calc R . . C43 C 0.2036(6) 0.9216(6) 0.6516(2) 0.0315(12) Uani 1 1 d . . . H43A H 0.2573 0.9085 0.6880 0.031(15) Uiso 1 1 calc R . . C44 C 0.1996(7) 0.8128(6) 0.6049(3) 0.0429(15) Uani 1 1 d . . . H44A H 0.1300 0.7334 0.6140 0.07(2) Uiso 1 1 calc R . . H44B H 0.3041 0.8050 0.6032 0.043(17) Uiso 1 1 calc R . . H44C H 0.1620 0.8298 0.5674 0.049(19) Uiso 1 1 calc R . . C45 C 0.2979(7) 1.0493(7) 0.6352(3) 0.0496(17) Uani 1 1 d . . . H45A H 0.2911 1.1189 0.6639 0.10(3) Uiso 1 1 calc R . . H45B H 0.2564 1.0590 0.5969 0.08(3) Uiso 1 1 calc R . . H45C H 0.4065 1.0515 0.6344 0.06(2) Uiso 1 1 calc R . . C51 C -0.1089(6) 0.5335(5) 0.6583(2) 0.0342(13) Uani 1 1 d . . . C52 C -0.0243(7) 0.4675(6) 0.6855(3) 0.0381(14) Uani 1 1 d . . . F52 F 0.0024(5) 0.4906(4) 0.74483(16) 0.0613(11) Uani 1 1 d . . . C53 C 0.0337(7) 0.3779(6) 0.6577(4) 0.0500(18) Uani 1 1 d . . . F53 F 0.1140(5) 0.3173(4) 0.6883(2) 0.0791(14) Uani 1 1 d . . . C54 C 0.0061(8) 0.3489(6) 0.5992(4) 0.0533(19) Uani 1 1 d . . . F54 F 0.0637(6) 0.2613(4) 0.5710(2) 0.0872(16) Uani 1 1 d . . . C55 C -0.0751(9) 0.4103(7) 0.5694(3) 0.0517(18) Uani 1 1 d . . . F55 F -0.1066(6) 0.3797(5) 0.51085(18) 0.0877(16) Uani 1 1 d . . . C56 C -0.1302(7) 0.5003(6) 0.5990(3) 0.0419(15) Uani 1 1 d . . . F56 F -0.2134(5) 0.5579(4) 0.56698(17) 0.0640(11) Uani 1 1 d . . . 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 Yb 0.03183(13) 0.02985(12) 0.01827(11) 0.00103(8) -0.00155(8) 0.00862(9) N1 0.023(2) 0.026(2) 0.019(2) 0.0074(17) -0.0005(18) 0.0027(18) N2 0.026(2) 0.023(2) 0.019(2) 0.0026(17) -0.0009(18) 0.0076(18) N3 0.022(2) 0.024(2) 0.020(2) 0.0054(17) 0.0071(17) 0.0015(18) C1 0.024(3) 0.025(3) 0.021(2) 0.001(2) 0.002(2) 0.008(2) C2 0.028(3) 0.029(3) 0.023(3) 0.001(2) 0.002(2) 0.007(2) C3 0.028(3) 0.038(3) 0.032(3) 0.002(2) -0.001(2) -0.005(3) C4 0.041(3) 0.037(3) 0.035(3) 0.007(3) 0.014(3) -0.003(3) C5 0.040(3) 0.039(3) 0.025(3) 0.011(2) 0.006(3) 0.006(3) C6 0.030(3) 0.025(3) 0.022(3) 0.003(2) 0.001(2) 0.007(2) C7 0.018(2) 0.029(3) 0.028(3) -0.003(2) -0.005(2) 0.002(2) C8 0.025(3) 0.024(3) 0.030(3) 0.000(2) 0.000(2) -0.001(2) C9 0.029(3) 0.033(3) 0.029(3) -0.005(2) 0.001(2) 0.000(2) C10 0.036(3) 0.046(4) 0.028(3) 0.007(3) -0.008(3) 0.005(3) C11 0.028(3) 0.044(3) 0.040(3) 0.006(3) -0.009(3) 0.009(3) C12 0.020(3) 0.039(3) 0.035(3) 0.000(2) -0.007(2) 0.012(2) C13 0.030(3) 0.027(3) 0.048(4) 0.001(3) 0.008(3) 0.009(2) C14 0.044(4) 0.084(5) 0.035(4) 0.004(4) -0.014(3) 0.018(4) C15 0.035(3) 0.044(4) 0.046(4) -0.003(3) 0.004(3) 0.016(3) C16 0.030(3) 0.033(3) 0.015(2) 0.008(2) 0.001(2) 0.001(2) C17 0.034(3) 0.030(3) 0.023(3) 0.011(2) 0.001(2) 0.011(2) C18 0.032(3) 0.044(3) 0.032(3) 0.012(3) -0.003(3) 0.010(3) C19 0.038(3) 0.048(4) 0.027(3) 0.015(3) -0.010(3) 0.003(3) C20 0.054(4) 0.030(3) 0.024(3) 0.003(2) -0.003(3) 0.004(3) C21 0.043(3) 0.035(3) 0.022(3) 0.007(2) 0.007(2) 0.010(3) C22 0.045(4) 0.043(4) 0.041(4) 0.004(3) 0.001(3) 0.016(3) C23 0.045(4) 0.059(4) 0.058(5) 0.001(4) -0.025(4) -0.003(3) C24 0.059(4) 0.040(4) 0.041(4) -0.002(3) 0.009(3) 0.017(3) C25 0.022(3) 0.026(3) 0.017(2) -0.001(2) 0.001(2) 0.004(2) C26 0.029(3) 0.024(3) 0.020(3) 0.001(2) 0.007(2) 0.005(2) C27 0.029(3) 0.026(3) 0.034(3) 0.005(2) 0.001(2) 0.002(2) C28 0.029(3) 0.034(3) 0.041(3) 0.001(3) -0.003(3) -0.005(3) C29 0.030(3) 0.049(3) 0.024(3) -0.001(2) -0.004(2) 0.012(3) C30 0.024(3) 0.030(3) 0.024(3) 0.002(2) 0.001(2) 0.006(2) C31 0.023(3) 0.021(2) 0.025(3) 0.006(2) -0.001(2) 0.004(2) C32 0.029(3) 0.024(3) 0.036(3) 0.007(2) 0.014(2) 0.011(2) C33 0.024(3) 0.037(3) 0.048(4) 0.017(3) 0.014(3) 0.014(2) C34 0.026(3) 0.037(3) 0.035(3) 0.010(2) 0.000(2) 0.011(2) C35 0.029(3) 0.048(3) 0.020(3) 0.004(2) 0.005(2) 0.018(3) C36 0.027(3) 0.037(3) 0.020(3) 0.009(2) 0.007(2) 0.016(2) C37 0.045(4) 0.039(3) 0.035(3) 0.000(3) 0.013(3) 0.019(3) C38 0.050(5) 0.100(7) 0.070(6) -0.018(5) 0.033(5) 0.011(5) C39 0.137(10) 0.049(5) 0.069(6) 0.005(4) 0.040(6) 0.039(6) C40 0.024(3) 0.061(4) 0.039(3) 0.009(3) -0.002(3) 0.014(3) C41 0.051(4) 0.079(5) 0.039(4) 0.002(4) -0.011(3) 0.025(4) C42 0.063(5) 0.063(5) 0.078(6) 0.015(5) -0.031(5) 0.023(4) C43 0.022(3) 0.054(4) 0.023(3) 0.010(2) 0.006(2) 0.017(3) C44 0.039(4) 0.060(4) 0.038(4) 0.010(3) 0.011(3) 0.025(3) C45 0.030(3) 0.060(4) 0.056(4) 0.010(4) 0.015(3) 0.006(3) C51 0.029(3) 0.036(3) 0.032(3) 0.000(2) 0.006(2) 0.002(2) C52 0.030(3) 0.041(3) 0.034(3) -0.003(3) 0.002(3) 0.000(3) F52 0.052(2) 0.088(3) 0.038(2) 0.007(2) -0.0011(19) 0.014(2) C53 0.027(3) 0.043(4) 0.081(5) 0.010(4) 0.009(3) 0.011(3) F53 0.053(3) 0.078(3) 0.119(4) 0.032(3) 0.010(3) 0.033(2) C54 0.046(4) 0.041(4) 0.068(5) -0.011(3) 0.024(4) 0.010(3) F54 0.087(3) 0.057(3) 0.116(4) -0.020(3) 0.043(3) 0.026(3) C55 0.058(4) 0.053(4) 0.033(3) -0.012(3) 0.018(3) 0.005(4) F55 0.113(4) 0.094(4) 0.040(2) -0.024(2) 0.016(3) 0.018(3) C56 0.037(3) 0.055(4) 0.031(3) 0.008(3) -0.001(3) 0.011(3) F56 0.069(3) 0.077(3) 0.050(2) 0.017(2) 0.001(2) 0.026(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb N3 2.444(4) . ? Yb N1 2.445(4) . ? Yb C51 2.527(6) . ? Yb N2 2.959(4) . ? Yb C8 3.003(5) . ? Yb C7 3.047(5) . ? Yb C9 3.062(5) . ? Yb C32 3.070(5) . ? Yb C33 3.136(5) . ? Yb C10 3.160(6) . ? Yb C12 3.160(6) . ? Yb C11 3.189(6) . ? N1 N2 1.327(6) . ? N1 C1 1.409(6) . ? N2 N3 1.299(5) . ? N3 C25 1.407(6) . ? C1 C6 1.411(7) . ? C1 C2 1.413(7) . ? C2 C3 1.386(7) . ? C2 C7 1.501(7) . ? C3 C4 1.382(8) . ? C4 C5 1.390(8) . ? C5 C6 1.400(7) . ? C6 C16 1.500(7) . ? C7 C12 1.390(8) . ? C7 C8 1.406(7) . ? C8 C9 1.400(8) . ? C8 C13 1.517(8) . ? C9 C10 1.393(8) . ? C10 C11 1.396(9) . ? C10 C14 1.517(8) . ? C11 C12 1.408(8) . ? C12 C15 1.512(8) . ? C16 C21 1.400(8) . ? C16 C17 1.401(8) . ? C17 C18 1.401(8) . ? C17 C22 1.506(8) . ? C18 C19 1.394(9) . ? C19 C20 1.380(9) . ? C19 C23 1.521(8) . ? C20 C21 1.402(8) . ? C21 C24 1.500(9) . ? C25 C30 1.397(7) . ? C25 C26 1.415(7) . ? C26 C27 1.383(7) . ? C26 C31 1.502(7) . ? C27 C28 1.399(8) . ? C28 C29 1.384(8) . ? C29 C30 1.377(7) . ? C31 C36 1.404(7) . ? C31 C32 1.416(7) . ? C32 C33 1.396(8) . ? C32 C37 1.533(7) . ? C33 C34 1.394(8) . ? C34 C35 1.392(7) . ? C34 C40 1.518(8) . ? C35 C36 1.404(7) . ? C36 C43 1.516(7) . ? C37 C39 1.502(9) . ? C37 C38 1.505(9) . ? C40 C41 1.520(9) . ? C40 C42 1.526(10) . ? C43 C44 1.521(8) . ? C43 C45 1.537(8) . ? C51 C56 1.378(8) . ? C51 C52 1.383(9) . ? C52 C53 1.373(9) . ? C52 F52 1.374(7) . ? C53 F53 1.354(8) . ? C53 C54 1.358(10) . ? C54 C55 1.355(11) . ? C54 F54 1.358(7) . ? C55 F55 1.363(7) . ? C55 C56 1.379(9) . ? C56 F56 1.366(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Yb N1 51.65(13) . . ? N3 Yb C51 97.82(17) . . ? N1 Yb C51 103.81(17) . . ? N3 Yb N2 25.61(12) . . ? N1 Yb N2 26.28(12) . . ? C51 Yb N2 104.48(16) . . ? N3 Yb C8 119.93(14) . . ? N1 Yb C8 70.54(15) . . ? C51 Yb C8 79.61(16) . . ? N2 Yb C8 96.32(14) . . ? N3 Yb C7 107.77(13) . . ? N1 Yb C7 56.54(14) . . ? C51 Yb C7 105.20(16) . . ? N2 Yb C7 82.18(13) . . ? C8 Yb C7 26.86(14) . . ? N3 Yb C9 145.63(15) . . ? N1 Yb C9 97.17(15) . . ? C51 Yb C9 73.69(17) . . ? N2 Yb C9 122.96(14) . . ? C8 Yb C9 26.67(15) . . ? C7 Yb C9 46.75(14) . . ? N3 Yb C32 65.60(15) . . ? N1 Yb C32 101.18(15) . . ? C51 Yb C32 129.05(16) . . ? N2 Yb C32 80.97(14) . . ? C8 Yb C32 151.13(14) . . ? C7 Yb C32 125.61(14) . . ? C9 Yb C32 144.86(16) . . ? N3 Yb C33 91.58(15) . . ? N1 Yb C33 120.88(15) . . ? C51 Yb C33 128.56(17) . . ? N2 Yb C33 105.23(14) . . ? C8 Yb C33 136.29(15) . . ? C7 Yb C33 119.67(14) . . ? C9 Yb C33 120.09(16) . . ? C32 Yb C33 25.98(15) . . ? N3 Yb C10 161.03(14) . . ? N1 Yb C10 110.35(15) . . ? C51 Yb C10 92.35(18) . . ? N2 Yb C10 135.79(14) . . ? C8 Yb C10 46.40(15) . . ? C7 Yb C10 53.83(15) . . ? C9 Yb C10 25.82(16) . . ? C32 Yb C10 119.04(16) . . ? C33 Yb C10 94.54(16) . . ? N3 Yb C12 116.09(14) . . ? N1 Yb C12 71.76(14) . . ? C51 Yb C12 124.84(16) . . ? N2 Yb C12 93.06(13) . . ? C8 Yb C12 46.29(15) . . ? C7 Yb C12 25.80(14) . . ? C9 Yb C12 53.46(15) . . ? C32 Yb C12 104.93(14) . . ? C33 Yb C12 94.27(14) . . ? C10 Yb C12 45.58(15) . . ? N3 Yb C11 139.13(15) . . ? N1 Yb C11 97.29(15) . . ? C51 Yb C11 117.14(17) . . ? N2 Yb C11 118.22(14) . . ? C8 Yb C11 53.30(16) . . ? C7 Yb C11 45.39(15) . . ? C9 Yb C11 45.05(16) . . ? C32 Yb C11 102.60(16) . . ? C33 Yb C11 82.99(16) . . ? C10 Yb C11 25.40(16) . . ? C12 Yb C11 25.63(14) . . ? N2 N1 C1 117.8(4) . . ? N2 N1 Yb 99.0(3) . . ? C1 N1 Yb 141.5(3) . . ? N3 N2 N1 108.4(4) . . ? N3 N2 Yb 54.4(2) . . ? N1 N2 Yb 54.7(2) . . ? N2 N3 C25 114.2(4) . . ? N2 N3 Yb 100.0(3) . . ? C25 N3 Yb 143.4(3) . . ? N1 C1 C6 127.3(5) . . ? N1 C1 C2 112.1(4) . . ? C6 C1 C2 120.6(5) . . ? C3 C2 C1 119.6(5) . . ? C3 C2 C7 122.0(5) . . ? C1 C2 C7 118.3(4) . . ? C4 C3 C2 120.7(5) . . ? C3 C4 C5 119.5(5) . . ? C4 C5 C6 122.3(5) . . ? C5 C6 C1 117.3(5) . . ? C5 C6 C16 118.9(5) . . ? C1 C6 C16 123.8(4) . . ? C12 C7 C8 120.4(5) . . ? C12 C7 C2 120.3(5) . . ? C8 C7 C2 119.2(5) . . ? C12 C7 Yb 81.7(3) . . ? C8 C7 Yb 74.8(3) . . ? C2 C7 Yb 111.5(3) . . ? C9 C8 C7 119.5(5) . . ? C9 C8 C13 120.0(5) . . ? C7 C8 C13 120.4(5) . . ? C9 C8 Yb 79.0(3) . . ? C7 C8 Yb 78.3(3) . . ? C13 C8 Yb 111.3(3) . . ? C10 C9 C8 121.1(5) . . ? C10 C9 Yb 81.0(3) . . ? C8 C9 Yb 74.3(3) . . ? C9 C10 C11 118.5(5) . . ? C9 C10 C14 120.6(6) . . ? C11 C10 C14 120.7(6) . . ? C9 C10 Yb 73.2(3) . . ? C11 C10 Yb 78.5(3) . . ? C14 C10 Yb 122.8(4) . . ? C10 C11 C12 121.6(6) . . ? C10 C11 Yb 76.1(3) . . ? C12 C11 Yb 76.1(3) . . ? C7 C12 C11 118.9(5) . . ? C7 C12 C15 121.4(5) . . ? C11 C12 C15 119.7(5) . . ? C7 C12 Yb 72.5(3) . . ? C11 C12 Yb 78.3(3) . . ? C15 C12 Yb 122.8(4) . . ? C21 C16 C17 119.9(5) . . ? C21 C16 C6 120.2(5) . . ? C17 C16 C6 119.9(5) . . ? C18 C17 C16 119.4(5) . . ? C18 C17 C22 119.2(5) . . ? C16 C17 C22 121.4(5) . . ? C19 C18 C17 121.1(6) . . ? C20 C19 C18 118.8(5) . . ? C20 C19 C23 120.7(6) . . ? C18 C19 C23 120.5(6) . . ? C19 C20 C21 121.6(5) . . ? C16 C21 C20 119.2(5) . . ? C16 C21 C24 121.0(5) . . ? C20 C21 C24 119.8(5) . . ? C30 C25 N3 124.8(5) . . ? C30 C25 C26 120.1(5) . . ? N3 C25 C26 115.1(4) . . ? C27 C26 C25 119.0(5) . . ? C27 C26 C31 123.5(5) . . ? C25 C26 C31 117.4(4) . . ? C26 C27 C28 120.6(5) . . ? C29 C28 C27 119.7(5) . . ? C30 C29 C28 120.9(5) . . ? C29 C30 C25 119.6(5) . . ? C36 C31 C32 119.7(5) . . ? C36 C31 C26 121.7(5) . . ? C32 C31 C26 118.5(5) . . ? C33 C32 C31 118.8(5) . . ? C33 C32 C37 119.9(5) . . ? C31 C32 C37 121.1(5) . . ? C33 C32 Yb 79.6(3) . . ? C31 C32 Yb 83.7(3) . . ? C37 C32 Yb 110.8(3) . . ? C34 C33 C32 122.8(5) . . ? C34 C33 Yb 89.5(3) . . ? C32 C33 Yb 74.4(3) . . ? C35 C34 C33 117.1(5) . . ? C35 C34 C40 121.1(5) . . ? C33 C34 C40 121.5(5) . . ? C34 C35 C36 122.6(5) . . ? C35 C36 C31 118.9(5) . . ? C35 C36 C43 118.7(5) . . ? C31 C36 C43 122.2(5) . . ? C39 C37 C38 112.3(7) . . ? C39 C37 C32 109.4(5) . . ? C38 C37 C32 112.6(5) . . ? C34 C40 C41 115.0(5) . . ? C34 C40 C42 108.8(5) . . ? C41 C40 C42 110.7(6) . . ? C36 C43 C44 112.9(5) . . ? C36 C43 C45 110.0(5) . . ? C44 C43 C45 110.5(5) . . ? C56 C51 C52 112.8(6) . . ? C56 C51 Yb 121.5(5) . . ? C52 C51 Yb 125.4(4) . . ? C53 C52 F52 116.8(6) . . ? C53 C52 C51 124.8(6) . . ? F52 C52 C51 118.4(5) . . ? F53 C53 C54 120.5(7) . . ? F53 C53 C52 120.5(7) . . ? C54 C53 C52 119.0(7) . . ? C55 C54 F54 120.6(7) . . ? C55 C54 C53 119.6(6) . . ? F54 C54 C53 119.8(8) . . ? C54 C55 F55 120.1(6) . . ? C54 C55 C56 119.4(6) . . ? F55 C55 C56 120.5(7) . . ? F56 C56 C51 118.6(6) . . ? F56 C56 C55 117.1(6) . . ? C51 C56 C55 124.3(6) . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.792 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.130 #===END compound 3