# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 186/2323 data_lambda-Cr(ox)Yb #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C32 H38 B2 Cl4 Cr N12 O8 Yb ' _chemical_formula_moiety 'C32 H38 B2 Cl4 Cr N12 O8 Yb ' _chemical_formula_weight 1107.20 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 15.541(4) _cell_length_b 21.235(3) _cell_length_c 14.199(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4685(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.0 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'columnar' _exptl_crystal_colour 'purple' _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.160 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.569 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.500 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.660 _exptl_absorpt_correction_T_max 0.988 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5956 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.50 _diffrn_reflns_limit_h_min 12 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 2.05 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5926 _reflns_number_gt 2672 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0765 _refine_ls_wR_factor_ref 0.2428 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2672 _refine_ls_number_parameters 487 _refine_ls_goodness_of_fit_ref 1.237 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.1300 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.07(3) _refine_diff_density_max 2.56 _refine_diff_density_min -2.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Yb' 'Yb' -0.385 5.549 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cr' 'Cr' 0.321 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb Yb 0.50907(5) 0.63892(4) 0.56733(7) 0.0409(3) Uani 1.00 d . . . Cr Cr 0.2584(2) 0.5761(2) 0.8420(3) 0.0490(10) Uani 1.00 d . . . Cl(1) Cl 0.5634 0.5082 0.8663 0.1266 Uiso 1.00 d . . . Cl(2) Cl 0.5692 0.5727 1.0515 0.1266 Uiso 1.00 d . . . Cl(3) Cl 0.2318 0.7333 1.0840 0.1266 Uiso 0.50 d P . . Cl(4) Cl 0.3052 0.7781 1.0545 0.1266 Uiso 0.50 d P . . Cl(5) Cl 0.3775 0.7333 1.0095 0.1266 Uiso 0.50 d P . . Cl(6) Cl 0.4580 0.7495 0.9733 0.1266 Uiso 0.50 d P . . O(01) O 0.3644(10) 0.6115(8) 0.590(1) 0.049(4) Uani 1.00 d . . . O(1) O 0.219(1) 0.6645(8) 0.849(1) 0.067(5) Uani 1.00 d . . . O(02) O 0.4821(8) 0.6313(9) 0.7265(10) 0.056(4) Uani 1.00 d . . . O(2) O 0.144(1) 0.5437(10) 0.837(1) 0.070(6) Uani 1.00 d . . . O(03) O 0.2662(8) 0.5863(8) 0.703(1) 0.051(4) Uani 1.00 d . . . O(3) O 0.3003(10) 0.4920(8) 0.823(1) 0.055(4) Uani 1.00 d . . . O(04) O 0.383(1) 0.6072(8) 0.835(1) 0.049(4) Uani 1.00 d . . . O(4) O 0.267(1) 0.5734(9) 0.977(1) 0.064(5) Uani 1.00 d . . . N(11) N 0.435(1) 0.7891(10) 0.549(2) 0.057(6) Uani 1.00 d . . . N(12) N 0.447(1) 0.745(1) 0.609(2) 0.071(7) Uani 1.00 d . . . N(21) N 0.432(1) 0.730(1) 0.396(1) 0.057(6) Uani 1.00 d . . . N(22) N 0.431(1) 0.671(1) 0.424(2) 0.079(8) Uani 1.00 d . . . N(31) N 0.569(1) 0.7718(10) 0.453(1) 0.050(5) Uani 1.00 d . . . N(32) N 0.601(1) 0.7266(9) 0.509(2) 0.055(5) Uani 1.00 d . . . N(41) N 0.583(1) 0.4874(10) 0.573(2) 0.080(9) Uani 1.00 d . . . N(42) N 0.506(1) 0.5220(7) 0.577(1) 0.057(5) Uani 1.00 d . . . N(51) N 0.696(1) 0.5695(10) 0.619(2) 0.056(5) Uani 1.00 d . . . N(52) N 0.643(1) 0.614(1) 0.646(2) 0.052(6) Uani 1.00 d . . . N(61) N 0.659(1) 0.5556(9) 0.452(2) 0.056(6) Uani 1.00 d . . . N(62) N 0.597(1) 0.598(1) 0.436(1) 0.064(6) Uani 1.00 d . . . C(01) C 0.340(1) 0.601(1) 0.674(2) 0.053(7) Uani 1.00 d . . . C(1) C 0.135(2) 0.753(2) 0.837(2) 0.10(1) Uani 1.00 d . . . C(02) C 0.407(1) 0.615(1) 0.752(2) 0.069(9) Uani 1.00 d . . . C(2) C 0.146(2) 0.683(1) 0.835(2) 0.067(8) Uani 1.00 d . . . C(3) C 0.071(2) 0.647(1) 0.829(2) 0.061(7) Uani 1.00 d . . . C(4) C 0.076(2) 0.579(1) 0.829(2) 0.058(7) Uani 1.00 d . . . C(5) C -0.011(2) 0.542(1) 0.816(2) 0.083(9) Uani 1.00 d . . . C(6) C 0.374(2) 0.396(1) 0.858(2) 0.073(8) Uani 1.00 d . . . C(7) C 0.337(2) 0.457(2) 0.893(3) 0.08(1) Uani 1.00 d . . . C(8) C 0.341(2) 0.478(2) 0.988(2) 0.08(1) Uani 1.00 d . . . C(9) C 0.307(2) 0.534(1) 1.021(2) 0.067(9) Uani 1.00 d . . . C(10) C 0.325(3) 0.540(2) 1.121(2) 0.11(1) Uani 1.00 d . . . C(13) C 0.415(2) 0.767(1) 0.689(2) 0.064(8) Uani 1.00 d . . . C(14) C 0.385(2) 0.825(1) 0.680(2) 0.077(9) Uani 1.00 d . . . C(15) C 0.394(2) 0.839(1) 0.593(2) 0.076(9) Uani 1.00 d . . . C(23) C 0.386(2) 0.638(2) 0.366(2) 0.066(8) Uani 1.00 d . . . C(24) C 0.346(2) 0.671(2) 0.298(2) 0.075(9) Uani 1.00 d . . . C(25) C 0.381(2) 0.730(2) 0.312(2) 0.078(10) Uani 1.00 d . . . C(33) C 0.690(2) 0.730(1) 0.507(3) 0.077(10) Uani 1.00 d . . . C(34) C 0.713(1) 0.776(1) 0.451(2) 0.069(9) Uani 1.00 d . . . C(35) C 0.636(2) 0.803(1) 0.418(2) 0.064(7) Uani 1.00 d . . . C(43) C 0.446(2) 0.483(1) 0.581(2) 0.073(9) Uani 1.00 d . . . C(44) C 0.478(2) 0.418(2) 0.592(4) 0.13(2) Uani 1.00 d . . . C(45) C 0.560(4) 0.426(2) 0.586(3) 0.13(2) Uani 1.00 d . . . C(53) C 0.681(1) 0.645(1) 0.717(2) 0.054(6) Uani 1.00 d . . . C(54) C 0.758(2) 0.617(2) 0.737(2) 0.08(1) Uani 1.00 d . . . C(55) C 0.761(2) 0.564(2) 0.675(3) 0.09(1) Uani 1.00 d . . . C(63) C 0.606(2) 0.614(1) 0.348(2) 0.068(9) Uani 1.00 d . . . C(64) C 0.672(2) 0.586(1) 0.302(2) 0.064(7) Uani 1.00 d . . . C(65) C 0.704(2) 0.546(2) 0.375(2) 0.08(1) Uani 1.00 d . . . C(81) C 0.3052 0.7781 1.0545 0.1266 Uiso 0.50 d P . . C(82) C 0.3775 0.7333 1.0095 0.1266 Uiso 0.50 d P . . C(83) C 0.5400 0.5748 0.9420 0.1267 Uiso 1.00 d . . . B(1) B 0.477(2) 0.783(1) 0.450(2) 0.059(8) Uani 1.00 d . . . B(2) B 0.671(2) 0.522(2) 0.552(3) 0.08(1) Uani 1.00 d . . . H(1) H 0.1541 0.7740 0.8899 0.1305 Uiso 1.00 calc . . . H(2) H 0.1699 0.7733 0.7820 0.1305 Uiso 1.00 calc . . . H(3) H 0.0771 0.7671 0.8212 0.1305 Uiso 1.00 calc . . . H(4) H 0.0162 0.6647 0.8158 0.0858 Uiso 1.00 calc . . . H(5) H -0.0563 0.5682 0.8071 0.1096 Uiso 1.00 calc . . . H(6) H -0.0028 0.5154 0.7596 0.1096 Uiso 1.00 calc . . . H(7) H -0.0164 0.5149 0.8678 0.1096 Uiso 1.00 calc . . . H(8) H 0.3246 0.3701 0.8315 0.0959 Uiso 1.00 calc . . . H(9) H 0.4112 0.4011 0.8032 0.0959 Uiso 1.00 calc . . . H(10) H 0.4002 0.3718 0.9027 0.0959 Uiso 1.00 calc . . . H(11) H 0.3824 0.4548 1.0333 0.1280 Uiso 1.00 calc . . . H(12) H 0.3040 0.5028 1.1614 0.1282 Uiso 1.00 calc . . . H(13) H 0.3835 0.5442 1.1377 0.1282 Uiso 1.00 calc . . . H(14) H 0.2935 0.5750 1.1481 0.1282 Uiso 1.00 calc . . . H(15) H 0.4151 0.7408 0.7539 0.0827 Uiso 1.00 calc . . . H(16) H 0.3618 0.8527 0.7256 0.1131 Uiso 1.00 calc . . . H(17) H 0.3840 0.8782 0.5591 0.0973 Uiso 1.00 calc . . . H(18) H 0.3739 0.5942 0.3736 0.0713 Uiso 1.00 calc . . . H(19) H 0.3056 0.6610 0.2531 0.0871 Uiso 1.00 calc . . . H(20) H 0.3752 0.7685 0.2755 0.0761 Uiso 1.00 calc . . . H(21) H 0.7280 0.7022 0.5406 0.0698 Uiso 1.00 calc . . . H(22) H 0.7673 0.7905 0.4271 0.0830 Uiso 1.00 calc . . . H(23) H 0.6338 0.8427 0.3859 0.0763 Uiso 1.00 calc . . . H(24) H 0.3830 0.4887 0.5853 0.0884 Uiso 1.00 calc . . . H(25) H 0.4462 0.3838 0.6019 0.1549 Uiso 1.00 calc . . . H(26) H 0.6065 0.3902 0.5855 0.1085 Uiso 1.00 calc . . . H(27) H 0.6587 0.6796 0.7509 0.0728 Uiso 1.00 calc . . . H(28) H 0.7972 0.6309 0.7869 0.0894 Uiso 1.00 calc . . . H(29) H 0.8068 0.5344 0.6806 0.1047 Uiso 1.00 calc . . . H(30) H 0.5613 0.6444 0.3164 0.0763 Uiso 1.00 calc . . . H(31) H 0.6903 0.5889 0.2377 0.0820 Uiso 1.00 calc . . . H(32) H 0.7546 0.5246 0.3629 0.0894 Uiso 1.00 calc . . . H(33) H 0.4629 0.8225 0.4155 0.0621 Uiso 1.00 calc . . . H(34) H 0.7163 0.4880 0.5436 0.0862 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Yb 0.0323(4) 0.0389(4) 0.0514(5) 0.0005(4) 0.0000(4) 0.0049(5) Cr 0.041(2) 0.051(2) 0.055(2) 0.001(2) 0.003(2) 0.005(2) O(01) 0.045(8) 0.06(1) 0.04(1) -0.002(7) -0.009(7) 0.011(8) O(1) 0.06(1) 0.038(10) 0.11(1) -0.010(8) 0.01(1) 0.01(1) O(02) 0.039(7) 0.08(1) 0.053(9) -0.021(9) 0.006(7) 0.013(8) O(2) 0.040(9) 0.08(1) 0.09(1) -0.006(10) 0.007(9) 0.02(1) O(03) 0.026(7) 0.06(1) 0.07(1) -0.005(7) -0.006(7) 0.006(10) O(3) 0.048(9) 0.05(1) 0.07(1) 0.015(8) -0.014(8) 0.001(9) O(04) 0.054(9) 0.07(1) 0.026(9) -0.012(8) 0.007(7) -0.005(7) O(4) 0.07(1) 0.07(1) 0.06(1) 0.00(1) 0.020(9) 0.03(1) N(11) 0.05(1) 0.05(1) 0.07(2) 0.016(10) -0.01(1) 0.01(1) N(12) 0.05(1) 0.07(2) 0.10(2) -0.02(1) 0.01(1) 0.03(1) N(21) 0.06(1) 0.07(2) 0.05(1) 0.00(1) -0.006(9) -0.01(1) N(22) 0.04(1) 0.06(1) 0.14(2) -0.021(10) -0.01(1) 0.08(2) N(31) 0.07(1) 0.04(1) 0.04(1) -0.015(10) -0.001(9) 0.006(10) N(32) 0.037(10) 0.04(1) 0.09(2) -0.020(9) 0.012(10) 0.00(1) N(41) 0.039(10) 0.03(1) 0.17(3) -0.002(8) -0.01(2) 0.05(2) N(42) 0.06(1) 0.027(8) 0.08(1) 0.016(10) 0.02(1) -0.003(10) N(51) 0.05(1) 0.05(1) 0.07(1) 0.02(1) -0.01(1) 0.00(1) N(52) 0.028(9) 0.05(1) 0.07(2) 0.002(9) -0.004(9) 0.01(1) N(61) 0.035(9) 0.04(1) 0.09(2) 0.014(9) 0.03(1) -0.01(1) N(62) 0.07(1) 0.10(2) 0.03(1) -0.04(1) 0.00(1) 0.01(1) C(01) 0.05(1) 0.06(2) 0.05(2) 0.00(1) 0.00(1) 0.01(1) C(1) 0.09(2) 0.13(3) 0.08(2) -0.01(2) 0.03(2) -0.02(2) C(02) 0.03(1) 0.09(2) 0.08(2) -0.01(1) -0.03(1) -0.03(2) C(2) 0.07(2) 0.04(2) 0.09(2) 0.03(1) 0.01(2) 0.03(1) C(3) 0.06(1) 0.07(2) 0.06(1) 0.00(2) -0.01(1) 0.01(1) C(4) 0.08(2) 0.05(2) 0.04(1) -0.01(2) 0.00(1) 0.00(1) C(5) 0.05(1) 0.10(2) 0.11(2) -0.01(2) 0.01(2) 0.05(2) C(6) 0.08(2) 0.05(2) 0.09(2) 0.01(2) 0.00(2) 0.01(2) C(7) 0.05(2) 0.06(2) 0.14(3) 0.00(1) 0.00(2) 0.02(2) C(8) 0.06(2) 0.12(3) 0.05(2) 0.00(2) 0.00(1) 0.06(2) C(9) 0.08(2) 0.05(2) 0.07(2) -0.06(2) 0.03(2) -0.02(2) C(10) 0.15(4) 0.12(3) 0.05(2) -0.02(3) 0.01(2) 0.00(2) C(13) 0.08(2) 0.06(2) 0.06(2) 0.00(1) 0.03(1) -0.03(1) C(14) 0.11(2) 0.06(2) 0.06(2) 0.03(2) 0.02(2) -0.01(2) C(15) 0.07(2) 0.06(2) 0.09(3) 0.00(1) -0.02(2) 0.00(2) C(23) 0.08(2) 0.05(2) 0.07(2) -0.02(2) -0.03(1) -0.01(2) C(24) 0.07(2) 0.10(3) 0.05(2) -0.03(2) -0.03(1) -0.01(2) C(25) 0.08(2) 0.11(3) 0.05(2) 0.05(2) -0.02(1) 0.01(2) C(33) 0.03(1) 0.07(2) 0.14(3) -0.02(1) 0.02(1) -0.03(2) C(34) 0.05(1) 0.04(1) 0.12(3) -0.01(1) 0.04(2) 0.02(2) C(35) 0.07(2) 0.05(2) 0.07(2) -0.02(1) 0.03(2) 0.01(1) C(43) 0.09(2) 0.08(2) 0.06(2) -0.04(2) 0.02(2) -0.01(2) C(44) 0.10(2) 0.06(2) 0.24(6) -0.01(2) 0.10(3) 0.04(3) C(45) 0.22(5) 0.04(2) 0.12(3) 0.02(3) 0.01(4) 0.01(2) C(53) 0.05(1) 0.04(1) 0.07(2) -0.01(1) -0.01(1) -0.01(1) C(54) 0.04(1) 0.11(3) 0.10(3) 0.00(2) -0.02(1) 0.05(2) C(55) 0.06(2) 0.08(2) 0.13(3) 0.00(2) 0.02(2) 0.00(2) C(63) 0.06(2) 0.05(2) 0.09(2) -0.01(1) 0.01(2) -0.01(2) C(64) 0.07(2) 0.07(2) 0.05(2) -0.01(2) 0.02(1) 0.01(2) C(65) 0.04(1) 0.10(3) 0.09(2) -0.01(2) 0.01(1) -0.05(2) B(1) 0.08(2) 0.01(1) 0.08(2) 0.00(1) -0.02(2) -0.02(1) B(2) 0.04(1) 0.10(3) 0.11(3) 0.02(2) -0.02(2) -0.01(3) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'SHELXS86' _computing_structure_refinement 'SHELXL93' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb O(01) 2.34(1) . . yes Yb O(02) 2.30(1) . . yes Yb N(12) 2.52(2) . . yes Yb N(22) 2.47(2) . . yes Yb N(32) 2.49(2) . . yes Yb N(42) 2.49(2) . . yes Yb N(52) 2.42(2) . . yes Yb N(62) 2.47(2) . . yes Cr O(1) 1.98(2) . . yes Cr O(2) 1.91(2) . . yes Cr O(03) 1.99(2) . . yes Cr O(3) 1.92(2) . . yes Cr O(04) 2.05(2) . . yes Cr O(4) 1.93(2) . . yes O(01) C(01) 1.27(3) . . yes O(1) C(2) 1.22(3) . . yes O(02) C(02) 1.27(3) . . yes O(2) C(4) 1.30(3) . . yes O(03) C(01) 1.26(3) . . yes O(3) C(7) 1.36(4) . . yes O(04) C(02) 1.25(3) . . yes O(4) C(9) 1.21(4) . . yes N(11) N(12) 1.28(3) . . yes N(11) C(15) 1.39(4) . . yes N(11) B(1) 1.55(4) . . yes N(12) C(13) 1.32(4) . . yes N(21) N(22) 1.31(3) . . yes N(21) C(25) 1.43(3) . . yes N(21) B(1) 1.53(4) . . yes N(22) C(23) 1.29(4) . . yes N(31) N(32) 1.34(3) . . yes N(31) C(35) 1.34(3) . . yes N(31) B(1) 1.45(4) . . yes N(32) C(33) 1.38(3) . . yes N(41) N(42) 1.40(3) . . yes N(41) C(45) 1.36(4) . . yes N(41) B(2) 1.59(4) . . yes N(42) C(43) 1.25(4) . . yes N(51) N(52) 1.31(3) . . yes N(51) C(55) 1.28(4) . . yes N(51) B(2) 1.44(5) . . yes N(52) C(53) 1.35(3) . . yes N(61) N(62) 1.34(3) . . yes N(61) C(65) 1.31(4) . . yes N(61) B(2) 1.60(5) . . yes N(62) C(63) 1.30(4) . . yes C(01) C(02) 1.54(4) . . yes C(1) C(2) 1.48(5) . . yes C(2) C(3) 1.40(4) . . yes C(3) C(4) 1.45(4) . . yes C(4) C(5) 1.56(4) . . yes C(6) C(7) 1.50(4) . . yes C(7) C(8) 1.43(5) . . yes C(8) C(9) 1.39(5) . . yes C(9) C(10) 1.45(4) . . yes C(13) C(14) 1.32(4) . . yes C(14) C(15) 1.29(5) . . yes C(23) C(24) 1.35(4) . . yes C(24) C(25) 1.38(5) . . yes C(33) C(34) 1.32(4) . . yes C(34) C(35) 1.41(4) . . yes C(43) C(44) 1.47(5) . . yes C(44) C(45) 1.28(7) . . yes C(53) C(54) 1.37(4) . . yes C(54) C(55) 1.42(5) . . yes C(63) C(64) 1.35(4) . . yes C(64) C(65) 1.43(4) . . yes C(1) H(1) 0.931 . . no C(1) H(2) 1.045 . . no C(1) H(3) 0.974 . . no C(3) H(4) 0.955 . . no C(5) H(5) 0.910 . . no C(5) H(6) 0.986 . . no C(5) H(7) 0.941 . . no C(6) H(8) 1.019 . . no C(6) H(9) 0.983 . . no C(6) H(10) 0.911 . . no C(8) H(11) 1.027 . . no C(10) H(12) 1.032 . . no C(10) H(13) 0.939 . . no C(10) H(14) 0.969 . . no C(13) H(15) 1.079 . . no C(14) H(16) 0.939 . . no C(15) H(17) 0.969 . . no C(23) H(18) 0.947 . . no C(24) H(19) 0.924 . . no C(25) H(20) 0.966 . . no C(33) H(21) 0.956 . . no C(34) H(22) 0.964 . . no C(35) H(23) 0.955 . . no C(43) H(24) 0.995 . . no C(44) H(25) 0.892 . . no C(45) H(26) 1.054 . . no C(53) H(27) 0.945 . . no C(54) H(28) 0.984 . . no C(55) H(29) 0.964 . . no C(63) H(30) 1.047 . . no C(64) H(31) 0.959 . . no C(65) H(32) 0.930 . . no B(1) H(33) 0.989 . . no B(2) H(34) 1.017 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(01) Yb O(02) 70.9(5) . 1_555 1_555 yes O(01) Yb N(12) 79.7(6) . 1_555 1_555 yes O(01) Yb N(22) 73.3(6) . 1_555 1_555 yes O(01) Yb N(32) 141.6(6) . 1_555 1_555 yes O(01) Yb N(42) 74.1(6) . 1_555 1_555 yes O(01) Yb N(52) 134.8(6) . 1_555 1_555 yes O(01) Yb N(62) 123.0(6) . 1_555 1_555 yes O(02) Yb N(12) 76.1(7) . 1_555 1_555 yes O(02) Yb N(22) 137.7(6) . 1_555 1_555 yes O(02) Yb N(32) 119.0(7) . 1_555 1_555 yes O(02) Yb N(42) 82.8(6) . 1_555 1_555 yes O(02) Yb N(52) 71.9(6) . 1_555 1_555 yes O(02) Yb N(62) 144.8(6) . 1_555 1_555 yes N(12) Yb N(22) 76.0(8) . 1_555 1_555 yes N(12) Yb N(32) 68.5(7) . 1_555 1_555 yes N(12) Yb N(42) 150.6(7) . 1_555 1_555 yes N(12) Yb N(52) 114.8(7) . 1_555 1_555 yes N(12) Yb N(62) 134.9(8) . 1_555 1_555 yes N(22) Yb N(32) 78.4(7) . 1_555 1_555 yes N(22) Yb N(42) 108.2(7) . 1_555 1_555 yes N(22) Yb N(52) 149.8(7) . 1_555 1_555 yes N(22) Yb N(62) 75.2(7) . 1_555 1_555 yes N(32) Yb N(42) 140.8(6) . 1_555 1_555 yes N(32) Yb N(52) 80.0(7) . 1_555 1_555 yes N(32) Yb N(62) 72.2(7) . 1_555 1_555 yes N(42) Yb N(52) 76.7(7) . 1_555 1_555 yes N(42) Yb N(62) 72.4(7) . 1_555 1_555 yes N(52) Yb N(62) 78.3(7) . 1_555 1_555 yes O(1) Cr O(2) 93.3(8) . 1_555 1_555 yes O(1) Cr O(03) 88.1(8) . 1_555 1_555 yes O(1) Cr O(3) 174.6(8) . 1_555 1_555 yes O(1) Cr O(04) 89.2(7) . 1_555 1_555 yes O(1) Cr O(4) 89.9(8) . 1_555 1_555 yes O(2) Cr O(03) 93.6(7) . 1_555 1_555 yes O(2) Cr O(3) 88.7(8) . 1_555 1_555 yes O(2) Cr O(04) 174.9(8) . 1_555 1_555 yes O(2) Cr O(4) 95.2(8) . 1_555 1_555 yes O(03) Cr O(3) 86.8(7) . 1_555 1_555 yes O(03) Cr O(04) 82.0(6) . 1_555 1_555 yes O(03) Cr O(4) 171.0(7) . 1_555 1_555 yes O(3) Cr O(04) 88.4(7) . 1_555 1_555 yes O(3) Cr O(4) 94.9(8) . 1_555 1_555 yes O(04) Cr O(4) 89.2(7) . 1_555 1_555 yes Yb O(01) C(01) 117(1) . 1_555 1_555 yes Cr O(1) C(2) 125(1) . 1_555 1_555 yes Yb O(02) C(02) 117(1) . 1_555 1_555 yes Cr O(2) C(4) 123(1) . 1_555 1_555 yes Cr O(03) C(01) 113(1) . 1_555 1_555 yes Cr O(3) C(7) 123(1) . 1_555 1_555 yes Cr O(04) C(02) 111(1) . 1_555 1_555 yes Cr O(4) C(9) 124(1) . 1_555 1_555 yes N(12) N(11) C(15) 108(2) . 1_555 1_555 yes N(12) N(11) B(1) 119(2) . 1_555 1_555 yes C(15) N(11) B(1) 131(2) . 1_555 1_555 yes Yb N(12) N(11) 122(1) . 1_555 1_555 yes Yb N(12) C(13) 131(1) . 1_555 1_555 yes N(11) N(12) C(13) 105(2) . 1_555 1_555 yes N(22) N(21) C(25) 103(2) . 1_555 1_555 yes N(22) N(21) B(1) 123(2) . 1_555 1_555 yes C(25) N(21) B(1) 132(2) . 1_555 1_555 yes Yb N(22) N(21) 120(1) . 1_555 1_555 yes Yb N(22) C(23) 129(1) . 1_555 1_555 yes N(21) N(22) C(23) 110(2) . 1_555 1_555 yes N(32) N(31) C(35) 106(1) . 1_555 1_555 yes N(32) N(31) B(1) 120(1) . 1_555 1_555 yes C(35) N(31) B(1) 132(2) . 1_555 1_555 yes Yb N(32) N(31) 120(1) . 1_555 1_555 yes Yb N(32) C(33) 127(1) . 1_555 1_555 yes N(31) N(32) C(33) 109(2) . 1_555 1_555 yes N(42) N(41) C(45) 105(2) . 1_555 1_555 yes N(42) N(41) B(2) 119(2) . 1_555 1_555 yes C(45) N(41) B(2) 134(3) . 1_555 1_555 yes Yb N(42) N(41) 120(1) . 1_555 1_555 yes Yb N(42) C(43) 133(1) . 1_555 1_555 yes N(41) N(42) C(43) 106(1) . 1_555 1_555 yes N(52) N(51) C(55) 112(2) . 1_555 1_555 yes N(52) N(51) B(2) 121(2) . 1_555 1_555 yes C(55) N(51) B(2) 124(2) . 1_555 1_555 yes Yb N(52) N(51) 125(1) . 1_555 1_555 yes Yb N(52) C(53) 127(1) . 1_555 1_555 yes N(51) N(52) C(53) 106(1) . 1_555 1_555 yes N(62) N(61) C(65) 109(2) . 1_555 1_555 yes N(62) N(61) B(2) 122(2) . 1_555 1_555 yes C(65) N(61) B(2) 127(2) . 1_555 1_555 yes Yb N(62) N(61) 120(1) . 1_555 1_555 yes Yb N(62) C(63) 133(1) . 1_555 1_555 yes N(61) N(62) C(63) 105(2) . 1_555 1_555 yes O(01) C(01) O(03) 128(2) . 1_555 1_555 yes O(01) C(01) C(02) 116(2) . 1_555 1_555 yes O(03) C(01) C(02) 115(2) . 1_555 1_555 yes O(02) C(02) O(04) 125(2) . 1_555 1_555 yes O(02) C(02) C(01) 117(2) . 1_555 1_555 yes O(04) C(02) C(01) 116(2) . 1_555 1_555 yes O(1) C(2) C(1) 115(2) . 1_555 1_555 yes O(1) C(2) C(3) 127(2) . 1_555 1_555 yes C(1) C(2) C(3) 116(2) . 1_555 1_555 yes C(2) C(3) C(4) 120(2) . 1_555 1_555 yes O(2) C(4) C(3) 127(2) . 1_555 1_555 yes O(2) C(4) C(5) 115(2) . 1_555 1_555 yes C(3) C(4) C(5) 117(2) . 1_555 1_555 yes O(3) C(7) C(6) 113(2) . 1_555 1_555 yes O(3) C(7) C(8) 122(2) . 1_555 1_555 yes C(6) C(7) C(8) 124(3) . 1_555 1_555 yes C(7) C(8) C(9) 124(2) . 1_555 1_555 yes O(4) C(9) C(8) 127(2) . 1_555 1_555 yes O(4) C(9) C(10) 122(2) . 1_555 1_555 yes C(8) C(9) C(10) 109(2) . 1_555 1_555 yes N(12) C(13) C(14) 112(2) . 1_555 1_555 yes C(13) C(14) C(15) 105(2) . 1_555 1_555 yes N(11) C(15) C(14) 107(2) . 1_555 1_555 yes N(22) C(23) C(24) 113(2) . 1_555 1_555 yes C(23) C(24) C(25) 101(2) . 1_555 1_555 yes N(21) C(25) C(24) 109(2) . 1_555 1_555 yes N(32) C(33) C(34) 108(2) . 1_555 1_555 yes C(33) C(34) C(35) 106(2) . 1_555 1_555 yes N(31) C(35) C(34) 109(2) . 1_555 1_555 yes N(42) C(43) C(44) 112(2) . 1_555 1_555 yes C(43) C(44) C(45) 101(3) . 1_555 1_555 yes N(41) C(45) C(44) 113(3) . 1_555 1_555 yes N(52) C(53) C(54) 108(2) . 1_555 1_555 yes C(53) C(54) C(55) 103(2) . 1_555 1_555 yes N(51) C(55) C(54) 107(2) . 1_555 1_555 yes N(62) C(63) C(64) 115(2) . 1_555 1_555 yes C(63) C(64) C(65) 99(2) . 1_555 1_555 yes N(61) C(65) C(64) 109(2) . 1_555 1_555 yes N(11) B(1) N(21) 108(2) . 1_555 1_555 yes N(11) B(1) N(31) 113(2) . 1_555 1_555 yes N(21) B(1) N(31) 109(2) . 1_555 1_555 yes N(41) B(2) N(51) 115(2) . 1_555 1_555 yes N(41) B(2) N(61) 106(2) . 1_555 1_555 yes N(51) B(2) N(61) 108(2) . 1_555 1_555 yes C(2) C(1) H(1) 117.46 . 1_555 1_555 no C(2) C(1) H(2) 109.90 . 1_555 1_555 no C(2) C(1) H(3) 114.80 . 1_555 1_555 no H(1) C(1) H(2) 103.31 . 1_555 1_555 no H(1) C(1) H(3) 109.03 . 1_555 1_555 no H(2) C(1) H(3) 100.34 . 1_555 1_555 no C(2) C(3) H(4) 122.67 . 1_555 1_555 no C(4) C(3) H(4) 115.93 . 1_555 1_555 no C(4) C(5) H(5) 112.32 . 1_555 1_555 no C(4) C(5) H(6) 106.13 . 1_555 1_555 no C(4) C(5) H(7) 107.17 . 1_555 1_555 no H(5) C(5) H(6) 109.74 . 1_555 1_555 no H(5) C(5) H(7) 113.88 . 1_555 1_555 no H(6) C(5) H(7) 107.19 . 1_555 1_555 no C(7) C(6) H(8) 108.02 . 1_555 1_555 no C(7) C(6) H(9) 113.37 . 1_555 1_555 no C(7) C(6) H(10) 115.87 . 1_555 1_555 no H(8) C(6) H(9) 101.61 . 1_555 1_555 no H(8) C(6) H(10) 106.81 . 1_555 1_555 no H(9) C(6) H(10) 109.95 . 1_555 1_555 no C(7) C(8) H(11) 117.99 . 1_555 1_555 no C(9) C(8) H(11) 116.18 . 1_555 1_555 no C(9) C(10) H(12) 113.88 . 1_555 1_555 no C(9) C(10) H(13) 116.64 . 1_555 1_555 no C(9) C(10) H(14) 110.78 . 1_555 1_555 no H(12) C(10) H(13) 103.77 . 1_555 1_555 no H(12) C(10) H(14) 101.66 . 1_555 1_555 no H(13) C(10) H(14) 108.87 . 1_555 1_555 no N(12) C(13) H(15) 123.09 . 1_555 1_555 no C(14) C(13) H(15) 124.25 . 1_555 1_555 no C(13) C(14) H(16) 130.60 . 1_555 1_555 no C(15) C(14) H(16) 124.00 . 1_555 1_555 no N(11) C(15) H(17) 120.46 . 1_555 1_555 no C(14) C(15) H(17) 130.87 . 1_555 1_555 no N(22) C(23) H(18) 125.66 . 1_555 1_555 no C(24) C(23) H(18) 119.72 . 1_555 1_555 no C(23) C(24) H(19) 133.40 . 1_555 1_555 no C(25) C(24) H(19) 125.32 . 1_555 1_555 no N(21) C(25) H(20) 119.81 . 1_555 1_555 no C(24) C(25) H(20) 130.51 . 1_555 1_555 no N(32) C(33) H(21) 125.59 . 1_555 1_555 no C(34) C(33) H(21) 126.12 . 1_555 1_555 no C(33) C(34) H(22) 133.76 . 1_555 1_555 no C(35) C(34) H(22) 119.80 . 1_555 1_555 no N(31) C(35) H(23) 126.15 . 1_555 1_555 no C(34) C(35) H(23) 123.47 . 1_555 1_555 no N(42) C(43) H(24) 130.81 . 1_555 1_555 no C(44) C(43) H(24) 116.45 . 1_555 1_555 no C(43) C(44) H(25) 126.10 . 1_555 1_555 no C(45) C(44) H(25) 132.41 . 1_555 1_555 no N(41) C(45) H(26) 120.86 . 1_555 1_555 no C(44) C(45) H(26) 125.46 . 1_555 1_555 no N(52) C(53) H(27) 127.08 . 1_555 1_555 no C(54) C(53) H(27) 124.10 . 1_555 1_555 no C(53) C(54) H(28) 123.73 . 1_555 1_555 no C(55) C(54) H(28) 132.10 . 1_555 1_555 no N(51) C(55) H(29) 133.66 . 1_555 1_555 no C(54) C(55) H(29) 119.22 . 1_555 1_555 no N(62) C(63) H(30) 120.22 . 1_555 1_555 no C(64) C(63) H(30) 124.19 . 1_555 1_555 no C(63) C(64) H(31) 131.68 . 1_555 1_555 no C(65) C(64) H(31) 128.14 . 1_555 1_555 no N(61) C(65) H(32) 132.62 . 1_555 1_555 no C(64) C(65) H(32) 117.11 . 1_555 1_555 no N(11) B(1) H(33) 107.01 . 1_555 1_555 no N(21) B(1) H(33) 105.44 . 1_555 1_555 no N(31) B(1) H(33) 112.18 . 1_555 1_555 no N(41) B(2) H(34) 106.44 . 1_555 1_555 no N(51) B(2) H(34) 112.82 . 1_555 1_555 no N(61) B(2) H(34) 107.12 . 1_555 1_555 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag Yb O(01) C(01) O(03) 179(2) 1_555 1_555 1_555 1_555 yes Yb O(01) C(01) C(02) 5(2) 1_555 1_555 1_555 1_555 yes Yb O(02) C(02) O(04) 178(2) 1_555 1_555 1_555 1_555 yes Yb O(02) C(02) C(01) 0(3) 1_555 1_555 1_555 1_555 yes Yb N(12) N(11) C(15) 174(1) 1_555 1_555 1_555 1_555 yes Yb N(12) N(11) B(1) -12(2) 1_555 1_555 1_555 1_555 yes Yb N(12) C(13) C(14) -177(2) 1_555 1_555 1_555 1_555 yes Yb N(22) N(21) C(25) -179(1) 1_555 1_555 1_555 1_555 yes Yb N(22) N(21) B(1) -3(3) 1_555 1_555 1_555 1_555 yes Yb N(22) C(23) C(24) 175(1) 1_555 1_555 1_555 1_555 yes Yb N(32) N(31) C(35) -167(1) 1_555 1_555 1_555 1_555 yes Yb N(32) N(31) B(1) 20(2) 1_555 1_555 1_555 1_555 yes Yb N(32) C(33) C(34) 164(1) 1_555 1_555 1_555 1_555 yes Yb N(42) N(41) C(45) 175(2) 1_555 1_555 1_555 1_555 yes Yb N(42) N(41) B(2) -7(3) 1_555 1_555 1_555 1_555 yes Yb N(42) C(43) C(44) -175(2) 1_555 1_555 1_555 1_555 yes Yb N(52) N(51) C(55) -177(2) 1_555 1_555 1_555 1_555 yes Yb N(52) N(51) B(2) -13(3) 1_555 1_555 1_555 1_555 yes Yb N(52) C(53) C(54) -176(1) 1_555 1_555 1_555 1_555 yes Yb N(62) N(61) C(65) -172(1) 1_555 1_555 1_555 1_555 yes Yb N(62) N(61) B(2) 9(2) 1_555 1_555 1_555 1_555 yes Yb N(62) C(63) C(64) 168(1) 1_555 1_555 1_555 1_555 yes Cr O(1) C(2) C(1) -175(2) 1_555 1_555 1_555 1_555 yes Cr O(1) C(2) C(3) 13(4) 1_555 1_555 1_555 1_555 yes Cr O(2) C(4) C(3) -5(3) 1_555 1_555 1_555 1_555 yes Cr O(2) C(4) C(5) 173(1) 1_555 1_555 1_555 1_555 yes Cr O(03) C(01) O(01) -179(2) 1_555 1_555 1_555 1_555 yes Cr O(03) C(01) C(02) -5(2) 1_555 1_555 1_555 1_555 yes Cr O(3) C(7) C(6) -173(1) 1_555 1_555 1_555 1_555 yes Cr O(3) C(7) C(8) 5(3) 1_555 1_555 1_555 1_555 yes Cr O(04) C(02) O(02) -177(2) 1_555 1_555 1_555 1_555 yes Cr O(04) C(02) C(01) 1(2) 1_555 1_555 1_555 1_555 yes Cr O(4) C(9) C(8) -10(4) 1_555 1_555 1_555 1_555 yes Cr O(4) C(9) C(10) 167(2) 1_555 1_555 1_555 1_555 yes Cl(3) Cl(4) Cl(5) Cl(6) -178.6 1_555 1_555 1_555 1_555 yes O(01) Yb O(02) C(02) 2(1) 1_555 1_555 1_555 1_555 yes O(01) Yb N(12) N(11) -106(1) 1_555 1_555 1_555 1_555 yes O(01) Yb N(12) C(13) 68(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(22) N(21) 122(1) 1_555 1_555 1_555 1_555 yes O(01) Yb N(22) C(23) -58(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(32) N(31) -18(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(32) C(33) 177(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(42) N(41) -176(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(42) C(43) 6(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(52) N(51) 96(1) 1_555 1_555 1_555 1_555 yes O(01) Yb N(52) C(53) -90(2) 1_555 1_555 1_555 1_555 yes O(01) Yb N(62) N(61) -108(1) 1_555 1_555 1_555 1_555 yes O(01) Yb N(62) C(63) 82(2) 1_555 1_555 1_555 1_555 yes O(01) C(01) C(02) O(02) -3(3) 1_555 1_555 1_555 1_555 yes O(01) C(01) C(02) O(04) 177(2) 1_555 1_555 1_555 1_555 yes O(1) Cr O(2) C(4) 8(2) 1_555 1_555 1_555 1_555 yes O(1) Cr O(03) C(01) 94(1) 1_555 1_555 1_555 1_555 yes O(1) Cr O(3) C(7) 141(7) 1_555 1_555 1_555 1_555 yes O(1) Cr O(04) C(02) -91(1) 1_555 1_555 1_555 1_555 yes O(1) Cr O(4) C(9) -163(2) 1_555 1_555 1_555 1_555 yes O(1) C(2) C(3) C(4) -7(4) 1_555 1_555 1_555 1_555 yes O(02) Yb O(01) C(01) -4(1) 1_555 1_555 1_555 1_555 yes O(02) Yb N(12) N(11) -179(1) 1_555 1_555 1_555 1_555 yes O(02) Yb N(12) C(13) -4(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(22) N(21) 89(1) 1_555 1_555 1_555 1_555 yes O(02) Yb N(22) C(23) -91(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(32) N(31) -114(1) 1_555 1_555 1_555 1_555 yes O(02) Yb N(32) C(33) 82(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(42) N(41) -104(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(42) C(43) 78(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(52) N(51) 132(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(52) C(53) -54(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(62) N(61) -4(2) 1_555 1_555 1_555 1_555 yes O(02) Yb N(62) C(63) -173(2) 1_555 1_555 1_555 1_555 yes O(02) C(02) C(01) O(03) -178(2) 1_555 1_555 1_555 1_555 yes O(2) Cr O(1) C(2) -12(2) 1_555 1_555 1_555 1_555 yes O(2) Cr O(03) C(01) -172(1) 1_555 1_555 1_555 1_555 yes O(2) Cr O(3) C(7) -106(1) 1_555 1_555 1_555 1_555 yes O(2) Cr O(04) C(02) 27(9) 1_555 1_555 1_555 1_555 yes O(2) Cr O(4) C(9) 102(2) 1_555 1_555 1_555 1_555 yes O(2) C(4) C(3) C(2) 2(4) 1_555 1_555 1_555 1_555 yes O(03) Cr O(1) C(2) 80(2) 1_555 1_555 1_555 1_555 yes O(03) Cr O(2) C(4) -80(1) 1_555 1_555 1_555 1_555 yes O(03) Cr O(3) C(7) 160(1) 1_555 1_555 1_555 1_555 yes O(03) Cr O(04) C(02) -3(1) 1_555 1_555 1_555 1_555 yes O(03) Cr O(4) C(9) -86(5) 1_555 1_555 1_555 1_555 yes O(03) C(01) C(02) O(04) 2(3) 1_555 1_555 1_555 1_555 yes O(3) Cr O(1) C(2) 99(7) 1_555 1_555 1_555 1_555 yes O(3) Cr O(2) C(4) -166(1) 1_555 1_555 1_555 1_555 yes O(3) Cr O(03) C(01) -83(1) 1_555 1_555 1_555 1_555 yes O(3) Cr O(04) C(02) 83(1) 1_555 1_555 1_555 1_555 yes O(3) Cr O(4) C(9) 13(2) 1_555 1_555 1_555 1_555 yes O(3) C(7) C(8) C(9) 2(4) 1_555 1_555 1_555 1_555 yes O(04) Cr O(1) C(2) 162(2) 1_555 1_555 1_555 1_555 yes O(04) Cr O(2) C(4) -111(8) 1_555 1_555 1_555 1_555 yes O(04) Cr O(03) C(01) 5(1) 1_555 1_555 1_555 1_555 yes O(04) Cr O(3) C(7) 78(1) 1_555 1_555 1_555 1_555 yes O(04) Cr O(4) C(9) -74(2) 1_555 1_555 1_555 1_555 yes O(4) Cr O(1) C(2) -107(2) 1_555 1_555 1_555 1_555 yes O(4) Cr O(2) C(4) 98(2) 1_555 1_555 1_555 1_555 yes O(4) Cr O(03) C(01) 17(5) 1_555 1_555 1_555 1_555 yes O(4) Cr O(3) C(7) -11(1) 1_555 1_555 1_555 1_555 yes O(4) Cr O(04) C(02) 178(1) 1_555 1_555 1_555 1_555 yes O(4) C(9) C(8) C(7) 0(5) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb N(22) -31(1) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb N(32) 51(1) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb N(42) -133(1) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb N(52) 118(1) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb N(62) 20(2) 1_555 1_555 1_555 1_555 yes N(11) N(12) C(13) C(14) -1(3) 1_555 1_555 1_555 1_555 yes N(11) C(15) C(14) C(13) -4(3) 1_555 1_555 1_555 1_555 yes N(11) B(1) N(21) N(22) -60(2) 1_555 1_555 1_555 1_555 yes N(11) B(1) N(21) C(25) 115(2) 1_555 1_555 1_555 1_555 yes N(11) B(1) N(31) N(32) 48(2) 1_555 1_555 1_555 1_555 yes N(11) B(1) N(31) C(35) -121(2) 1_555 1_555 1_555 1_555 yes N(12) Yb O(01) C(01) -83(1) 1_555 1_555 1_555 1_555 yes N(12) Yb O(02) C(02) 86(1) 1_555 1_555 1_555 1_555 yes N(12) Yb N(22) N(21) 38(1) 1_555 1_555 1_555 1_555 yes N(12) Yb N(22) C(23) -141(2) 1_555 1_555 1_555 1_555 yes N(12) Yb N(32) N(31) -55(1) 1_555 1_555 1_555 1_555 yes N(12) Yb N(32) C(33) 141(2) 1_555 1_555 1_555 1_555 yes N(12) Yb N(42) N(41) -148(2) 1_555 1_555 1_555 1_555 yes N(12) Yb N(42) C(43) 34(3) 1_555 1_555 1_555 1_555 yes N(12) Yb N(52) N(51) -163(1) 1_555 1_555 1_555 1_555 yes N(12) Yb N(52) C(53) 10(2) 1_555 1_555 1_555 1_555 yes N(12) Yb N(62) N(61) 141(1) 1_555 1_555 1_555 1_555 yes N(12) Yb N(62) C(63) -27(2) 1_555 1_555 1_555 1_555 yes N(12) N(11) C(15) C(14) 3(3) 1_555 1_555 1_555 1_555 yes N(12) N(11) B(1) N(21) 68(2) 1_555 1_555 1_555 1_555 yes N(12) N(11) B(1) N(31) -53(2) 1_555 1_555 1_555 1_555 yes N(12) C(13) C(14) C(15) 4(3) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb N(32) -31(1) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb N(42) -171(1) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb N(52) -76(2) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb N(62) -105(1) 1_555 1_555 1_555 1_555 yes N(21) N(22) C(23) C(24) -5(3) 1_555 1_555 1_555 1_555 yes N(21) C(25) C(24) C(23) -6(3) 1_555 1_555 1_555 1_555 yes N(21) B(1) N(11) C(15) -120(2) 1_555 1_555 1_555 1_555 yes N(21) B(1) N(31) N(32) -73(2) 1_555 1_555 1_555 1_555 yes N(21) B(1) N(31) C(35) 116(2) 1_555 1_555 1_555 1_555 yes N(22) Yb O(01) C(01) -161(1) 1_555 1_555 1_555 1_555 yes N(22) Yb O(02) C(02) 36(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(12) C(13) 143(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(32) N(31) 24(1) 1_555 1_555 1_555 1_555 yes N(22) Yb N(32) C(33) -139(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(42) N(41) 117(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(42) C(43) -59(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(52) N(51) -57(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(52) C(53) 115(2) 1_555 1_555 1_555 1_555 yes N(22) Yb N(62) N(61) -166(1) 1_555 1_555 1_555 1_555 yes N(22) Yb N(62) C(63) 24(2) 1_555 1_555 1_555 1_555 yes N(22) N(21) C(25) C(24) 4(2) 1_555 1_555 1_555 1_555 yes N(22) N(21) B(1) N(31) 63(3) 1_555 1_555 1_555 1_555 yes N(22) C(23) C(24) C(25) 7(3) 1_555 1_555 1_555 1_555 yes N(31) N(32) Yb N(42) 128(1) 1_555 1_555 1_555 1_555 yes N(31) N(32) Yb N(52) -176(1) 1_555 1_555 1_555 1_555 yes N(31) N(32) Yb N(62) 102(1) 1_555 1_555 1_555 1_555 yes N(31) N(32) C(33) C(34) 0(3) 1_555 1_555 1_555 1_555 yes N(31) C(35) C(34) C(33) -1(3) 1_555 1_555 1_555 1_555 yes N(31) B(1) N(11) C(15) 117(2) 1_555 1_555 1_555 1_555 yes N(31) B(1) N(21) C(25) -120(2) 1_555 1_555 1_555 1_555 yes N(32) Yb O(01) C(01) -117(1) 1_555 1_555 1_555 1_555 yes N(32) Yb O(02) C(02) 141(1) 1_555 1_555 1_555 1_555 yes N(32) Yb N(12) C(13) -133(2) 1_555 1_555 1_555 1_555 yes N(32) Yb N(22) C(23) 147(2) 1_555 1_555 1_555 1_555 yes N(32) Yb N(42) N(41) 23(2) 1_555 1_555 1_555 1_555 yes N(32) Yb N(42) C(43) -153(2) 1_555 1_555 1_555 1_555 yes N(32) Yb N(52) N(51) -102(1) 1_555 1_555 1_555 1_555 yes N(32) Yb N(52) C(53) 70(2) 1_555 1_555 1_555 1_555 yes N(32) Yb N(62) N(61) 110(1) 1_555 1_555 1_555 1_555 yes N(32) Yb N(62) C(63) -57(2) 1_555 1_555 1_555 1_555 yes N(32) N(31) C(35) C(34) 1(2) 1_555 1_555 1_555 1_555 yes N(32) C(33) C(34) C(35) 1(3) 1_555 1_555 1_555 1_555 yes N(41) N(42) Yb N(52) -31(2) 1_555 1_555 1_555 1_555 yes N(41) N(42) Yb N(62) 50(2) 1_555 1_555 1_555 1_555 yes N(41) N(42) C(43) C(44) 6(3) 1_555 1_555 1_555 1_555 yes N(41) C(45) C(44) C(43) 0(5) 1_555 1_555 1_555 1_555 yes N(41) B(2) N(51) N(52) -50(3) 1_555 1_555 1_555 1_555 yes N(41) B(2) N(51) C(55) 111(3) 1_555 1_555 1_555 1_555 yes N(41) B(2) N(61) N(62) 58(3) 1_555 1_555 1_555 1_555 yes N(41) B(2) N(61) C(65) -119(2) 1_555 1_555 1_555 1_555 yes N(42) Yb O(01) C(01) 83(1) 1_555 1_555 1_555 1_555 yes N(42) Yb O(02) C(02) -73(1) 1_555 1_555 1_555 1_555 yes N(42) Yb N(12) C(13) 40(3) 1_555 1_555 1_555 1_555 yes N(42) Yb N(22) C(23) 7(2) 1_555 1_555 1_555 1_555 yes N(42) Yb N(32) C(33) -34(2) 1_555 1_555 1_555 1_555 yes N(42) Yb N(52) N(51) 45(1) 1_555 1_555 1_555 1_555 yes N(42) Yb N(52) C(53) -141(2) 1_555 1_555 1_555 1_555 yes N(42) Yb N(62) N(61) -51(1) 1_555 1_555 1_555 1_555 yes N(42) Yb N(62) C(63) 139(2) 1_555 1_555 1_555 1_555 yes N(42) N(41) C(45) C(44) 3(4) 1_555 1_555 1_555 1_555 yes N(42) N(41) B(2) N(51) 62(4) 1_555 1_555 1_555 1_555 yes N(42) N(41) B(2) N(61) -58(3) 1_555 1_555 1_555 1_555 yes N(42) C(43) C(44) C(45) -4(4) 1_555 1_555 1_555 1_555 yes N(51) N(52) Yb N(62) -28(1) 1_555 1_555 1_555 1_555 yes N(51) N(52) C(53) C(54) -2(2) 1_555 1_555 1_555 1_555 yes N(51) C(55) C(54) C(53) 8(3) 1_555 1_555 1_555 1_555 yes N(51) B(2) N(41) C(45) -122(4) 1_555 1_555 1_555 1_555 yes N(51) B(2) N(61) N(62) -66(2) 1_555 1_555 1_555 1_555 yes N(51) B(2) N(61) C(65) 115(3) 1_555 1_555 1_555 1_555 yes N(52) Yb O(01) C(01) 31(2) 1_555 1_555 1_555 1_555 yes N(52) Yb O(02) C(02) -151(2) 1_555 1_555 1_555 1_555 yes N(52) Yb N(12) C(13) -66(2) 1_555 1_555 1_555 1_555 yes N(52) Yb N(22) C(23) 102(2) 1_555 1_555 1_555 1_555 yes N(52) Yb N(32) C(33) 19(2) 1_555 1_555 1_555 1_555 yes N(52) Yb N(42) C(43) 151(2) 1_555 1_555 1_555 1_555 yes N(52) Yb N(62) N(61) 27(1) 1_555 1_555 1_555 1_555 yes N(52) Yb N(62) C(63) -140(2) 1_555 1_555 1_555 1_555 yes N(52) N(51) C(55) C(54) -10(3) 1_555 1_555 1_555 1_555 yes N(52) N(51) B(2) N(61) 68(2) 1_555 1_555 1_555 1_555 yes N(52) C(53) C(54) C(55) -3(3) 1_555 1_555 1_555 1_555 yes N(61) N(62) C(63) C(64) -1(3) 1_555 1_555 1_555 1_555 yes N(61) C(65) C(64) C(63) -3(3) 1_555 1_555 1_555 1_555 yes N(61) B(2) N(41) C(45) 117(4) 1_555 1_555 1_555 1_555 yes N(61) B(2) N(51) C(55) -129(2) 1_555 1_555 1_555 1_555 yes N(62) Yb O(01) C(01) 139(1) 1_555 1_555 1_555 1_555 yes N(62) Yb O(02) C(02) -118(1) 1_555 1_555 1_555 1_555 yes N(62) Yb N(12) C(13) -165(2) 1_555 1_555 1_555 1_555 yes N(62) Yb N(22) C(23) 73(2) 1_555 1_555 1_555 1_555 yes N(62) Yb N(32) C(33) -61(2) 1_555 1_555 1_555 1_555 yes N(62) Yb N(42) C(43) -126(2) 1_555 1_555 1_555 1_555 yes N(62) Yb N(52) C(53) 144(2) 1_555 1_555 1_555 1_555 yes N(62) N(61) C(65) C(64) 2(3) 1_555 1_555 1_555 1_555 yes N(62) C(63) C(64) C(65) 2(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -178(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -176(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -178(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -178(3) 1_555 1_555 1_555 1_555 yes C(13) N(12) N(11) C(15) -1(2) 1_555 1_555 1_555 1_555 yes C(13) N(12) N(11) B(1) 171(2) 1_555 1_555 1_555 1_555 yes C(14) C(15) N(11) B(1) -167(2) 1_555 1_555 1_555 1_555 yes C(23) N(22) N(21) C(25) 0(2) 1_555 1_555 1_555 1_555 yes C(23) N(22) N(21) B(1) 177(2) 1_555 1_555 1_555 1_555 yes C(24) C(25) N(21) B(1) -172(2) 1_555 1_555 1_555 1_555 yes C(33) N(32) N(31) C(35) 0(2) 1_555 1_555 1_555 1_555 yes C(33) N(32) N(31) B(1) -173(2) 1_555 1_555 1_555 1_555 yes C(34) C(35) N(31) B(1) 173(2) 1_555 1_555 1_555 1_555 yes C(43) N(42) N(41) C(45) -6(3) 1_555 1_555 1_555 1_555 yes C(43) N(42) N(41) B(2) 170(2) 1_555 1_555 1_555 1_555 yes C(44) C(45) N(41) B(2) -172(4) 1_555 1_555 1_555 1_555 yes C(53) N(52) N(51) C(55) 7(3) 1_555 1_555 1_555 1_555 yes C(53) N(52) N(51) B(2) 172(2) 1_555 1_555 1_555 1_555 yes C(54) C(55) N(51) B(2) -173(2) 1_555 1_555 1_555 1_555 yes C(63) N(62) N(61) C(65) 0(2) 1_555 1_555 1_555 1_555 yes C(63) N(62) N(61) B(2) -178(2) 1_555 1_555 1_555 1_555 yes C(64) C(65) N(61) B(2) -179(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_Yb(S-pba) #------------------------------------------------------------------------------ _audit_creation_date 'Mon Jan 25 12:21:12 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'SHELXS86' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP in teXsan' #------------------------------------------------------------------------------ _chemical_compound_source ; Prepared from YbCl~3~.6H~2~O, KHBpz~3~ (2 eq.) and 2-phenylbutyric acid in a mixture of ethanol and water containing KOH, recrystallized from a mixture of dichloromethane and hexane. ; _chemical_name_common '[Yb(HBpz~3~)~2~(S-pba)]' _chemical_formula_weight 762.29 _chemical_formula_analytical 'C28 H31 B2 N12 O2 Yb' _chemical_formula_sum 'C28 H31 B2 N12 O2 Yb' _chemical_formula_moiety 'C28 H31 B2 N12 O2 Yb' _chemical_formula_structural 'Yb (C9 H10 B N6)2 (C10 H11 O2)' _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.826(3) _cell_length_b 13.285(2) _cell_length_c 17.139(2) _cell_angle_alpha 90 _cell_angle_beta 105.537(8) _cell_angle_gamma 90 _cell_volume 3252.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'columnar' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1516 _exptl_absorpt_coefficient_mu 2.922 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_process_details 'Coppens_numerical' _exptl_absorpt_correction_T_min 0.529 _exptl_absorpt_correction_T_max 0.607 _exptl_special_details none #------------------------------------------------------------------------------ _diffrn_special_details ; \q scan width (1.10 + 0.35tan\q)\%, \w scan rate 8\% oer min. Background counts for 25% time on each side every scan. ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.50 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -3 2 -3 -2 2 2 -2 2 _diffrn_reflns_number 10193 _reflns_number_total 9855 _reflns_number_gt 7766 _reflns_observed_expression 'I > 2.0 \s(I)' _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_av_sigmaI/netI 0.049 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 29.99 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00041 _diffrn_orient_matrix_UB_12 -0.07280 _diffrn_orient_matrix_UB_13 -0.01473 _diffrn_orient_matrix_UB_21 0.06994 _diffrn_orient_matrix_UB_22 -0.00042 _diffrn_orient_matrix_UB_23 0.01879 _diffrn_orient_matrix_UB_31 -0.00310 _diffrn_orient_matrix_UB_32 -0.01913 _diffrn_orient_matrix_UB_33 0.05565 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'Yb' 'Yb' -0.385 5.549 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb(1) Yb 0.28457(2) 0.9266(8) 0.37466(1) 0.03407(5) Uani 1.00 d . . . Yb(51) Yb 0.79422(2) 0.5274(8) 0.14009(1) 0.03854(6) Uani 1.00 d . . . O(1) O 0.1476(3) 0.9911(8) 0.2860(2) 0.047(1) Uani 1.00 d . . . O(2) O 0.1877(3) 1.0511(9) 0.4101(2) 0.049(1) Uani 1.00 d . . . O(51) O 0.7178(3) 0.3824(8) 0.1741(2) 0.048(1) Uani 1.00 d . . . O(52) O 0.6663(3) 0.4472(9) 0.0518(2) 0.050(1) Uani 1.00 d . . . N(11) N 0.3277(3) 0.6949(9) 0.4532(3) 0.054(1) Uani 1.00 d . . . N(12) N 0.3264(4) 0.7471(9) 0.3849(3) 0.047(1) Uani 1.00 d . . . N(16) N 0.4163(3) 1.0929(9) 0.3050(3) 0.047(1) Uani 1.00 d . . . N(17) N 0.3491(4) 1.0877(9) 0.3470(3) 0.045(1) Uani 1.00 d . . . N(21) N 0.3183(3) 0.8252(9) 0.5581(3) 0.049(1) Uani 1.00 d . . . N(22) N 0.3333(3) 0.9097(9) 0.5185(3) 0.045(1) Uani 1.00 d . . . N(26) N 0.3818(3) 0.9369(9) 0.2206(2) 0.043(1) Uani 1.00 d . . . N(27) N 0.3083(3) 0.8991(9) 0.2447(3) 0.043(1) Uani 1.00 d . . . N(31) N 0.1739(3) 0.7548(9) 0.4623(3) 0.049(1) Uani 1.00 d . . . N(32) N 0.1582(3) 0.8250(9) 0.4023(3) 0.043(1) Uani 1.00 d . . . N(36) N 0.5064(3) 0.9387(9) 0.3534(3) 0.048(1) Uani 1.00 d . . . N(37) N 0.4582(3) 0.9098(9) 0.4065(3) 0.045(1) Uani 1.00 d . . . N(61) N 1.0079(3) 0.5495(9) 0.1031(3) 0.055(1) Uani 1.00 d . . . N(62) N 0.9639(3) 0.5603(9) 0.1633(3) 0.051(1) Uani 1.00 d . . . N(66) N 0.6572(3) 0.6622(9) 0.2336(3) 0.052(1) Uani 1.00 d . . . N(67) N 0.6533(3) 0.6018(9) 0.1683(3) 0.044(1) Uani 1.00 d . . . N(71) N 0.8745(3) 0.5547(9) -0.0232(3) 0.051(1) Uani 1.00 d . . . N(72) N 0.8060(3) 0.5857(9) 0.0114(3) 0.048(1) Uani 1.00 d . . . N(76) N 0.8096(3) 0.6033(9) 0.3277(3) 0.048(1) Uani 1.00 d . . . N(77) N 0.8419(3) 0.5332(9) 0.2839(2) 0.048(1) Uani 1.00 d . . . N(81) N 0.9291(4) 0.3907(9) 0.0473(3) 0.057(2) Uani 1.00 d . . . N(82) N 0.8711(4) 0.3798(9) 0.0956(3) 0.047(1) Uani 1.00 d . . . N(86) N 0.8044(3) 0.7521(9) 0.2358(3) 0.050(1) Uani 1.00 d . . . N(87) N 0.8219(4) 0.7084(9) 0.1705(3) 0.051(1) Uani 1.00 d . . . C(1) C 0.1337(4) 1.0501(9) 0.3383(3) 0.042(1) Uani 1.00 d . . . C(2) C 0.0512(4) 1.1232(10) 0.3152(4) 0.053(2) Uani 1.00 d . . . C(3) C 0.0832(5) 1.2296(10) 0.3376(5) 0.065(2) Uani 1.00 d . . . C(4) C 0.0940(5) 1.2699(10) 0.4134(5) 0.078(2) Uani 1.00 d . . . C(5) C 0.1308(7) 1.365(1) 0.4313(7) 0.109(3) Uani 1.00 d . . . C(6) C 0.1539(7) 1.422(1) 0.3736(9) 0.124(4) Uani 1.00 d . . . C(7) C 0.1410(9) 1.383(1) 0.2980(9) 0.134(5) Uani 1.00 d . . . C(8) C 0.1057(7) 1.287(1) 0.2789(6) 0.097(3) Uani 1.00 d . . . C(9) C -0.0270(4) 1.0856(10) 0.3521(4) 0.062(2) Uani 1.00 d . . . C(10) C -0.1187(5) 1.140(1) 0.3194(5) 0.085(3) Uani 1.00 d . . . C(13) C 0.3718(5) 0.6909(9) 0.3422(4) 0.057(2) Uani 1.00 d . . . C(14) C 0.4019(5) 0.6019(10) 0.3817(5) 0.076(2) Uani 1.00 d . . . C(15) C 0.3740(5) 0.6076(10) 0.4536(5) 0.072(2) Uani 1.00 d . . . C(18) C 0.3334(5) 1.1822(10) 0.3639(4) 0.058(2) Uani 1.00 d . . . C(19) C 0.3862(6) 1.2498(9) 0.3344(5) 0.071(2) Uani 1.00 d . . . C(20) C 0.4386(5) 1.1904(10) 0.2975(4) 0.066(2) Uani 1.00 d . . . C(23) C 0.3676(5) 0.9787(9) 0.5752(4) 0.055(2) Uani 1.00 d . . . C(24) C 0.3754(5) 0.942(1) 0.6506(3) 0.067(2) Uani 1.00 d . . . C(25) C 0.3427(5) 0.847(1) 0.6388(4) 0.063(2) Uani 1.00 d . . . C(28) C 0.2524(4) 0.8540(9) 0.1799(3) 0.049(2) Uani 1.00 d . . . C(29) C 0.2890(5) 0.8603(10) 0.1136(3) 0.056(2) Uani 1.00 d . . . C(30) C 0.3698(4) 0.9133(10) 0.1426(3) 0.056(2) Uani 1.00 d . . . C(33) C 0.0652(4) 0.8212(9) 0.3659(4) 0.054(2) Uani 1.00 d . . . C(34) C 0.0225(5) 0.748(1) 0.4020(4) 0.069(2) Uani 1.00 d . . . C(35) C 0.0937(5) 0.709(1) 0.4619(4) 0.066(2) Uani 1.00 d . . . C(38) C 0.5198(4) 0.8580(9) 0.4646(4) 0.052(2) Uani 1.00 d . . . C(39) C 0.6055(4) 0.8533(10) 0.4488(4) 0.061(2) Uani 1.00 d . . . C(40) C 0.5960(4) 0.9048(9) 0.3786(4) 0.055(2) Uani 1.00 d . . . C(51) C 0.6653(5) 0.3786(9) 0.1046(4) 0.049(2) Uani 1.00 d . . . C(52) C 0.5962(5) 0.2919(10) 0.0762(4) 0.063(2) Uani 1.00 d . . . C(53) C 0.4975(5) 0.3321(10) 0.0658(4) 0.067(2) Uani 1.00 d . . . C(54) C 0.4645(6) 0.362(1) 0.1306(5) 0.081(3) Uani 1.00 d . . . C(55) C 0.3749(7) 0.396(1) 0.1196(9) 0.121(4) Uani 1.00 d . . . C(56) C 0.3166(8) 0.406(1) 0.043(1) 0.150(5) Uani 1.00 d . . . C(57) C 0.3476(8) 0.378(1) -0.0207(8) 0.142(5) Uani 1.00 d . . . C(58) C 0.4353(6) 0.341(1) -0.0097(5) 0.100(3) Uani 1.00 d . . . C(59) C 0.6201(6) 0.200(1) 0.1326(5) 0.076(3) Uani 1.00 d . . . C(60) C 0.5691(9) 0.110(1) 0.0982(6) 0.136(5) Uani 1.00 d . . . C(63) C 1.0243(5) 0.6060(10) 0.2244(4) 0.060(2) Uani 1.00 d . . . C(64) C 1.1090(5) 0.624(1) 0.2045(5) 0.071(2) Uani 1.00 d . . . C(65) C 1.0955(5) 0.589(1) 0.1288(5) 0.069(2) Uani 1.00 d . . . C(68) C 0.5615(4) 0.5925(10) 0.1309(4) 0.057(2) Uani 1.00 d . . . C(69) C 0.5074(4) 0.646(1) 0.1709(5) 0.066(2) Uani 1.00 d . . . C(70) C 0.5707(4) 0.6889(10) 0.2365(4) 0.066(2) Uani 1.00 d . . . C(73) C 0.7430(5) 0.6376(10) -0.0457(4) 0.059(2) Uani 1.00 d . . . C(74) C 0.7699(6) 0.639(1) -0.1180(4) 0.075(2) Uani 1.00 d . . . C(75) C 0.8515(5) 0.586(1) -0.1014(4) 0.067(2) Uani 1.00 d . . . C(78) C 0.8882(5) 0.4638(9) 0.3367(4) 0.058(2) Uani 1.00 d . . . C(79) C 0.8829(5) 0.487(1) 0.4148(4) 0.072(2) Uani 1.00 d . . . C(80) C 0.8342(5) 0.573(1) 0.4062(4) 0.062(2) Uani 1.00 d . . . C(83) C 0.8654(5) 0.2819(10) 0.1098(5) 0.065(2) Uani 1.00 d . . . C(84) C 0.9191(6) 0.228(1) 0.0685(5) 0.080(3) Uani 1.00 d . . . C(85) C 0.9560(6) 0.298(1) 0.0305(5) 0.077(3) Uani 1.00 d . . . C(88) C 0.8663(5) 0.7793(10) 0.1382(4) 0.061(2) Uani 1.00 d . . . C(89) C 0.8757(6) 0.8686(10) 0.1816(5) 0.070(2) Uani 1.00 d . . . C(90) C 0.8359(5) 0.8482(9) 0.2417(4) 0.064(2) Uani 1.00 d . . . B(41) B 0.2737(5) 0.7303(10) 0.5125(5) 0.056(2) Uani 1.00 d . . . B(42) B 0.4578(5) 0.9991(10) 0.2769(4) 0.048(2) Uani 1.00 d . . . B(91) B 0.9590(5) 0.495(1) 0.0238(5) 0.056(2) Uani 1.00 d . . . B(92) B 0.7522(5) 0.694(1) 0.2890(4) 0.051(2) Uani 1.00 d . . . H(1) H 0.0071 1.1210 0.2556 0.0634 Uiso 1.00 calc . . . H(2) H 0.0940 1.2185 0.4611 0.0634 Uiso 1.00 calc . . . H(3) H 0.1399 1.3906 0.4848 0.1302 Uiso 1.00 calc . . . H(4) H 0.1784 1.4877 0.3875 0.1501 Uiso 1.00 calc . . . H(5) H 0.1577 1.4234 0.2585 0.1595 Uiso 1.00 calc . . . H(6) H 0.0978 1.2611 0.2260 0.1162 Uiso 1.00 calc . . . H(7) H -0.0368 1.0155 0.3401 0.0752 Uiso 1.00 calc . . . H(8) H -0.0069 1.0943 0.4090 0.0752 Uiso 1.00 calc . . . H(9) H -0.1637 1.1148 0.3443 0.1021 Uiso 1.00 calc . . . H(10) H -0.1397 1.1305 0.2624 0.1021 Uiso 1.00 calc . . . H(11) H -0.1093 1.2100 0.3306 0.1021 Uiso 1.00 calc . . . H(12) H 0.3586 0.7016 0.2871 0.0634 Uiso 1.00 calc . . . H(13) H 0.4346 0.5482 0.3643 0.0908 Uiso 1.00 calc . . . H(14) H 0.3795 0.5433 0.4841 0.0634 Uiso 1.00 calc . . . H(15) H 0.2900 1.2008 0.3931 0.0692 Uiso 1.00 calc . . . H(16) H 0.3868 1.3208 0.3389 0.0850 Uiso 1.00 calc . . . H(17) H 0.4835 1.2138 0.2711 0.0787 Uiso 1.00 calc . . . H(18) H 0.3800 1.0408 0.5597 0.0634 Uiso 1.00 calc . . . H(19) H 0.3847 0.9751 0.7073 0.0634 Uiso 1.00 calc . . . H(20) H 0.3334 0.8004 0.6807 0.0634 Uiso 1.00 calc . . . H(21) H 0.1989 0.8226 0.2005 0.0634 Uiso 1.00 calc . . . H(22) H 0.2517 0.8424 0.0576 0.0634 Uiso 1.00 calc . . . H(23) H 0.4188 0.9212 0.1140 0.0634 Uiso 1.00 calc . . . H(24) H 0.0265 0.8713 0.3138 0.0634 Uiso 1.00 calc . . . H(25) H -0.0497 0.7432 0.3915 0.0634 Uiso 1.00 calc . . . H(26) H 0.0931 0.6705 0.5098 0.0634 Uiso 1.00 calc . . . H(27) H 0.4921 0.8284 0.5068 0.0634 Uiso 1.00 calc . . . H(28) H 0.6663 0.8287 0.4851 0.0634 Uiso 1.00 calc . . . H(29) H 0.6475 0.8950 0.3485 0.0634 Uiso 1.00 calc . . . H(30) H 0.2647 0.6576 0.5662 0.0634 Uiso 1.00 calc . . . H(31) H 0.5034 1.0264 0.2333 0.0634 Uiso 1.00 calc . . . H(51) H 0.5807 0.2698 0.0203 0.0634 Uiso 1.00 calc . . . H(52) H 0.6050 0.2154 0.1817 0.0907 Uiso 1.00 calc . . . H(53) H 0.6852 0.1869 0.1434 0.0907 Uiso 1.00 calc . . . H(54) H 0.5959 0.0530 0.1298 0.1647 Uiso 1.00 calc . . . H(55) H 0.5734 0.1011 0.0442 0.1647 Uiso 1.00 calc . . . H(56) H 0.5055 0.1162 0.0982 0.1647 Uiso 1.00 calc . . . H(57) H 0.5050 0.3581 0.1842 0.0966 Uiso 1.00 calc . . . H(58) H 0.3529 0.4134 0.1652 0.1426 Uiso 1.00 calc . . . H(59) H 0.2557 0.4324 0.0357 0.1770 Uiso 1.00 calc . . . H(60) H 0.3067 0.3832 -0.0734 0.1680 Uiso 1.00 calc . . . H(61) H 0.4546 0.3207 -0.0560 0.1193 Uiso 1.00 calc . . . H(62) H 1.0130 0.6240 0.2814 0.0634 Uiso 1.00 calc . . . H(63) H 1.1599 0.6752 0.2422 0.0634 Uiso 1.00 calc . . . H(64) H 1.1305 0.5659 0.0792 0.0634 Uiso 1.00 calc . . . H(65) H 0.5366 0.5558 0.0753 0.0634 Uiso 1.00 calc . . . H(66) H 0.4411 0.6521 0.1564 0.0787 Uiso 1.00 calc . . . H(67) H 0.5556 0.7297 0.2768 0.0785 Uiso 1.00 calc . . . H(68) H 0.6882 0.6685 -0.0381 0.0701 Uiso 1.00 calc . . . H(69) H 0.7399 0.6704 -0.1709 0.0634 Uiso 1.00 calc . . . H(70) H 0.8867 0.5724 -0.1389 0.0806 Uiso 1.00 calc . . . H(71) H 0.9203 0.4069 0.3228 0.0680 Uiso 1.00 calc . . . H(72) H 0.9122 0.4469 0.4676 0.0634 Uiso 1.00 calc . . . H(73) H 0.8208 0.6034 0.4492 0.0634 Uiso 1.00 calc . . . H(74) H 0.8164 0.2436 0.1299 0.0634 Uiso 1.00 calc . . . H(75) H 0.9269 0.1567 0.0677 0.0964 Uiso 1.00 calc . . . H(76) H 1.0013 0.2809 -0.0006 0.0634 Uiso 1.00 calc . . . H(77) H 0.8882 0.7688 0.0915 0.0722 Uiso 1.00 calc . . . H(78) H 0.8723 0.9286 0.1499 0.0634 Uiso 1.00 calc . . . H(79) H 0.8307 0.8942 0.2825 0.0771 Uiso 1.00 calc . . . H(80) H 1.0036 0.4792 -0.0152 0.0634 Uiso 1.00 calc . . . H(81) H 0.7410 0.7457 0.3279 0.0634 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Yb(1) 0.0356(1) 0.0390(1) 0.02912(10) 0.0009(1) 0.01131(8) 0.0037(1) Yb(51) 0.0420(1) 0.0440(1) 0.0314(1) -0.0012(1) 0.01300(9) -0.0032(1) O(1) 0.050(2) 0.057(3) 0.036(2) 0.009(2) 0.013(2) 0.006(2) O(2) 0.058(2) 0.056(3) 0.036(2) 0.016(2) 0.016(2) 0.006(2) O(51) 0.059(3) 0.051(2) 0.038(2) -0.008(2) 0.019(2) -0.002(2) O(52) 0.055(2) 0.063(3) 0.033(2) -0.013(2) 0.015(2) -0.006(2) N(11) 0.050(3) 0.046(3) 0.064(3) 0.004(2) 0.011(2) 0.019(2) N(12) 0.047(3) 0.040(2) 0.058(3) 0.000(2) 0.019(2) 0.002(2) N(16) 0.049(3) 0.047(2) 0.047(3) -0.012(2) 0.017(2) -0.001(2) N(17) 0.049(3) 0.042(2) 0.046(3) -0.001(2) 0.018(2) 0.001(2) N(21) 0.044(3) 0.069(3) 0.033(2) 0.006(2) 0.010(2) 0.016(2) N(22) 0.045(2) 0.056(3) 0.033(2) 0.006(2) 0.009(2) 0.004(2) N(26) 0.051(2) 0.047(3) 0.038(2) 0.001(2) 0.021(2) 0.003(2) N(27) 0.049(2) 0.048(3) 0.034(2) -0.001(2) 0.017(2) 0.001(2) N(31) 0.045(2) 0.059(3) 0.047(3) -0.005(2) 0.018(2) 0.015(2) N(32) 0.036(2) 0.046(3) 0.048(3) -0.001(2) 0.013(2) 0.006(2) N(36) 0.041(2) 0.055(3) 0.047(2) -0.003(2) 0.011(2) -0.006(2) N(37) 0.036(2) 0.043(3) 0.053(3) 0.002(2) 0.009(2) 0.001(2) N(61) 0.046(2) 0.062(4) 0.059(3) -0.002(2) 0.019(2) 0.003(3) N(62) 0.041(2) 0.055(3) 0.056(3) -0.001(2) 0.010(2) -0.001(2) N(66) 0.041(2) 0.057(3) 0.058(3) 0.001(2) 0.015(2) -0.019(2) N(67) 0.037(2) 0.050(3) 0.047(3) -0.002(2) 0.013(2) -0.008(2) N(71) 0.058(3) 0.064(4) 0.037(2) -0.002(2) 0.021(2) 0.001(2) N(72) 0.051(3) 0.062(3) 0.033(2) -0.005(2) 0.013(2) 0.000(2) N(76) 0.045(3) 0.063(3) 0.037(2) -0.013(2) 0.014(2) -0.013(2) N(77) 0.051(3) 0.059(3) 0.033(2) -0.001(3) 0.011(2) -0.003(2) N(81) 0.061(3) 0.064(3) 0.052(3) 0.004(3) 0.029(2) -0.009(2) N(82) 0.052(3) 0.047(2) 0.045(3) 0.002(2) 0.021(2) -0.001(2) N(86) 0.043(3) 0.049(3) 0.057(3) -0.002(2) 0.009(2) -0.011(2) N(87) 0.050(3) 0.047(2) 0.056(3) -0.001(2) 0.013(2) -0.003(2) C(1) 0.043(3) 0.049(3) 0.039(2) 0.005(2) 0.018(2) 0.009(2) C(2) 0.048(3) 0.062(3) 0.046(3) 0.022(2) 0.008(2) 0.009(3) C(3) 0.049(4) 0.058(3) 0.087(4) 0.024(3) 0.016(3) 0.018(3) C(4) 0.067(5) 0.062(4) 0.090(5) 0.022(4) -0.003(4) -0.003(4) C(5) 0.074(6) 0.068(5) 0.155(9) 0.013(4) -0.022(6) -0.025(5) C(6) 0.082(6) 0.052(5) 0.23(1) -0.005(6) 0.022(8) 0.022(7) C(7) 0.131(10) 0.074(6) 0.22(1) 0.032(6) 0.08(1) 0.066(6) C(8) 0.106(7) 0.081(5) 0.123(8) 0.031(5) 0.063(6) 0.058(5) C(9) 0.047(3) 0.066(5) 0.074(5) 0.001(3) 0.019(3) -0.006(4) C(10) 0.052(4) 0.107(7) 0.095(6) 0.025(4) 0.018(4) 0.007(5) C(13) 0.050(4) 0.055(4) 0.065(4) 0.003(3) 0.015(3) -0.014(3) C(14) 0.067(5) 0.055(4) 0.104(5) 0.021(4) 0.021(4) -0.007(4) C(15) 0.074(5) 0.039(3) 0.098(5) 0.006(3) 0.014(4) 0.008(4) C(18) 0.057(4) 0.045(3) 0.068(4) -0.003(3) 0.012(3) -0.010(3) C(19) 0.091(6) 0.038(4) 0.082(5) -0.018(3) 0.018(4) -0.006(3) C(20) 0.082(5) 0.054(3) 0.062(4) -0.025(4) 0.019(3) 0.004(3) C(23) 0.057(4) 0.058(4) 0.045(3) 0.010(3) 0.007(3) -0.005(2) C(24) 0.068(4) 0.089(4) 0.039(3) 0.026(4) 0.005(3) -0.013(3) C(25) 0.066(4) 0.092(5) 0.030(2) 0.014(4) 0.010(3) 0.023(3) C(28) 0.057(4) 0.051(4) 0.039(3) -0.004(3) 0.012(2) -0.002(3) C(29) 0.072(4) 0.064(4) 0.032(3) 0.009(3) 0.011(3) -0.004(3) C(30) 0.064(3) 0.074(5) 0.039(2) 0.012(3) 0.026(3) -0.002(3) C(33) 0.035(2) 0.070(4) 0.054(4) 0.000(3) 0.007(2) -0.001(3) C(34) 0.045(3) 0.093(6) 0.070(4) -0.027(4) 0.016(3) 0.008(4) C(35) 0.055(3) 0.087(6) 0.060(4) -0.026(3) 0.022(3) 0.011(4) C(38) 0.044(3) 0.053(4) 0.053(4) 0.000(3) 0.003(2) 0.005(3) C(39) 0.042(3) 0.067(5) 0.065(4) 0.014(3) -0.002(3) -0.003(3) C(40) 0.042(2) 0.059(5) 0.067(4) 0.004(3) 0.019(3) -0.010(3) C(51) 0.058(3) 0.055(3) 0.039(2) -0.010(3) 0.022(2) -0.009(2) C(52) 0.080(4) 0.058(4) 0.047(3) -0.028(3) 0.010(3) -0.014(3) C(53) 0.073(4) 0.051(4) 0.071(4) -0.033(3) 0.008(3) 0.005(3) C(54) 0.082(5) 0.074(6) 0.092(6) -0.010(4) 0.029(4) -0.006(5) C(55) 0.083(5) 0.085(7) 0.21(1) -0.011(5) 0.066(6) 0.000(8) C(56) 0.075(7) 0.14(1) 0.23(1) -0.016(8) 0.034(7) 0.04(1) C(57) 0.084(6) 0.13(1) 0.17(1) -0.041(6) -0.042(6) 0.058(9) C(58) 0.096(6) 0.098(7) 0.082(5) -0.042(5) -0.019(4) 0.014(5) C(59) 0.089(6) 0.058(4) 0.079(5) -0.011(4) 0.020(4) 0.008(3) C(60) 0.24(1) 0.057(6) 0.108(8) -0.062(7) 0.038(8) -0.015(5) C(63) 0.053(3) 0.055(4) 0.063(4) -0.007(3) 0.001(3) 0.002(3) C(64) 0.056(4) 0.064(5) 0.089(4) -0.017(4) 0.010(4) 0.011(4) C(65) 0.045(3) 0.078(5) 0.084(4) -0.006(3) 0.016(3) 0.020(4) C(68) 0.041(3) 0.060(4) 0.061(4) -0.009(3) -0.001(2) -0.014(3) C(69) 0.037(3) 0.077(5) 0.085(5) 0.005(3) 0.017(3) -0.007(4) C(70) 0.045(3) 0.073(5) 0.087(5) 0.002(3) 0.029(3) -0.024(4) C(73) 0.060(4) 0.062(4) 0.051(3) -0.002(3) 0.007(3) 0.013(3) C(74) 0.087(5) 0.089(6) 0.042(3) -0.021(4) 0.004(3) 0.006(4) C(75) 0.087(5) 0.087(6) 0.032(3) -0.023(4) 0.025(3) 0.004(3) C(78) 0.057(4) 0.062(4) 0.050(3) 0.000(3) 0.007(3) 0.010(3) C(79) 0.069(5) 0.095(5) 0.044(3) -0.022(3) 0.003(3) 0.013(3) C(80) 0.062(4) 0.094(5) 0.035(2) -0.031(3) 0.018(3) -0.017(3) C(83) 0.070(5) 0.048(3) 0.081(5) 0.002(3) 0.024(4) 0.009(4) C(84) 0.100(6) 0.058(5) 0.091(6) 0.020(4) 0.041(4) -0.008(4) C(85) 0.090(6) 0.073(4) 0.080(5) 0.024(4) 0.046(4) -0.010(4) C(88) 0.054(4) 0.059(4) 0.066(5) -0.006(3) 0.012(3) 0.010(3) C(89) 0.081(5) 0.051(4) 0.067(4) -0.010(4) -0.001(3) 0.014(3) C(90) 0.059(4) 0.051(3) 0.073(4) -0.009(3) -0.001(3) -0.012(3) B(41) 0.050(3) 0.059(4) 0.060(4) -0.002(3) 0.014(3) 0.026(3) B(42) 0.051(4) 0.052(4) 0.047(3) -0.004(2) 0.024(2) 0.000(2) B(91) 0.056(4) 0.068(4) 0.053(3) 0.001(3) 0.031(3) 0.003(3) B(92) 0.044(3) 0.062(4) 0.049(4) -0.009(3) 0.016(2) -0.024(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on 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 calculated 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. thus the refinement was done using all reflections. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factor 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 'w = 1/[\s^2^(Fo^2^) + 0.00048(Fo^2^)^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'not determined' _refine_ls_abs_structure_Flack 0.00(1) _refine_ls_number_reflns 9855 _refine_ls_number_parameters 812 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0605 _refine_ls_wR_factor_gt 0.0548 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_shift/su_max 0.0100 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -0.41 _refine_diff_density_max 0.57 #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb(1) O(1) 2.348(4) 1_555 1_555 yes Yb(1) O(2) 2.373(4) 1_555 1_555 yes Yb(1) N(12) 2.458(6) 1_555 1_555 yes Yb(1) N(17) 2.441(6) 1_555 1_555 yes Yb(1) N(22) 2.387(4) 1_555 1_555 yes Yb(1) N(27) 2.375(4) 1_555 1_555 yes Yb(1) N(32) 2.455(5) 1_555 1_555 yes Yb(1) N(37) 2.495(4) 1_555 1_555 yes Yb(51) O(51) 2.386(4) 1_555 1_555 yes Yb(51) O(52) 2.342(4) 1_555 1_555 yes Yb(51) N(62) 2.478(5) 1_555 1_555 yes Yb(51) N(67) 2.473(5) 1_555 1_555 yes Yb(51) N(72) 2.388(5) 1_555 1_555 yes Yb(51) N(77) 2.376(4) 1_555 1_555 yes Yb(51) N(82) 2.489(6) 1_555 1_555 yes Yb(51) N(87) 2.470(6) 1_555 1_555 yes Yb(51) C(51) 2.704(7) 1_555 1_555 yes O(1) C(1) 1.250(7) 1_555 1_555 yes O(2) C(1) 1.276(7) 1_555 1_555 yes O(51) C(51) 1.238(8) 1_555 1_555 yes O(52) C(51) 1.286(8) 1_555 1_555 yes N(11) N(12) 1.357(7) 1_555 1_555 yes N(11) C(15) 1.347(9) 1_555 1_555 yes N(11) B(41) 1.527(10) 1_555 1_555 yes N(12) C(13) 1.345(8) 1_555 1_555 yes N(16) N(17) 1.379(7) 1_555 1_555 yes N(16) C(20) 1.352(9) 1_555 1_555 yes N(16) B(42) 1.524(9) 1_555 1_555 yes N(17) C(18) 1.323(9) 1_555 1_555 yes N(21) N(22) 1.362(7) 1_555 1_555 yes N(21) C(25) 1.363(8) 1_555 1_555 yes N(21) B(41) 1.54(1) 1_555 1_555 yes N(22) C(23) 1.332(8) 1_555 1_555 yes N(26) N(27) 1.361(6) 1_555 1_555 yes N(26) C(30) 1.338(7) 1_555 1_555 yes N(26) B(42) 1.517(9) 1_555 1_555 yes N(27) C(28) 1.336(7) 1_555 1_555 yes N(31) N(32) 1.363(7) 1_555 1_555 yes N(31) C(35) 1.335(8) 1_555 1_555 yes N(31) B(41) 1.534(9) 1_555 1_555 yes N(32) C(33) 1.353(8) 1_555 1_555 yes N(36) N(37) 1.354(7) 1_555 1_555 yes N(36) C(40) 1.359(8) 1_555 1_555 yes N(36) B(42) 1.543(9) 1_555 1_555 yes N(37) C(38) 1.346(8) 1_555 1_555 yes N(61) N(62) 1.368(7) 1_555 1_555 yes N(61) C(65) 1.359(8) 1_555 1_555 yes N(61) B(91) 1.538(10) 1_555 1_555 yes N(62) C(63) 1.329(8) 1_555 1_555 yes N(66) N(67) 1.366(7) 1_555 1_555 yes N(66) C(70) 1.345(8) 1_555 1_555 yes N(66) B(92) 1.533(8) 1_555 1_555 yes N(67) C(68) 1.346(7) 1_555 1_555 yes N(71) N(72) 1.370(7) 1_555 1_555 yes N(71) C(75) 1.356(8) 1_555 1_555 yes N(71) B(91) 1.519(10) 1_555 1_555 yes N(72) C(73) 1.347(8) 1_555 1_555 yes N(76) N(77) 1.361(7) 1_555 1_555 yes N(76) C(80) 1.358(8) 1_555 1_555 yes N(76) B(92) 1.52(1) 1_555 1_555 yes N(77) C(78) 1.346(8) 1_555 1_555 yes N(81) N(82) 1.351(7) 1_555 1_555 yes N(81) C(85) 1.346(9) 1_555 1_555 yes N(81) B(91) 1.540(10) 1_555 1_555 yes N(82) C(83) 1.331(9) 1_555 1_555 yes N(86) N(87) 1.347(7) 1_555 1_555 yes N(86) C(90) 1.353(9) 1_555 1_555 yes N(86) B(92) 1.552(9) 1_555 1_555 yes N(87) C(88) 1.349(9) 1_555 1_555 yes C(1) C(2) 1.528(8) 1_555 1_555 yes C(2) C(3) 1.51(1) 1_555 1_555 yes C(2) C(9) 1.546(9) 1_555 1_555 yes C(3) C(4) 1.37(1) 1_555 1_555 yes C(3) C(8) 1.37(1) 1_555 1_555 yes C(4) C(5) 1.38(1) 1_555 1_555 yes C(5) C(6) 1.36(2) 1_555 1_555 yes C(6) C(7) 1.36(2) 1_555 1_555 yes C(7) C(8) 1.39(2) 1_555 1_555 yes C(9) C(10) 1.51(1) 1_555 1_555 yes C(13) C(14) 1.38(1) 1_555 1_555 yes C(14) C(15) 1.40(1) 1_555 1_555 yes C(18) C(19) 1.37(1) 1_555 1_555 yes C(19) C(20) 1.37(1) 1_555 1_555 yes C(23) C(24) 1.357(9) 1_555 1_555 yes C(24) C(25) 1.34(1) 1_555 1_555 yes C(28) C(29) 1.386(9) 1_555 1_555 yes C(29) C(30) 1.363(10) 1_555 1_555 yes C(33) C(34) 1.388(10) 1_555 1_555 yes C(34) C(35) 1.37(1) 1_555 1_555 yes C(38) C(39) 1.369(9) 1_555 1_555 yes C(39) C(40) 1.359(10) 1_555 1_555 yes C(51) C(52) 1.531(10) 1_555 1_555 yes C(52) C(53) 1.52(1) 1_555 1_555 yes C(52) C(59) 1.54(1) 1_555 1_555 yes C(53) C(54) 1.39(1) 1_555 1_555 yes C(53) C(58) 1.38(1) 1_555 1_555 yes C(54) C(55) 1.37(1) 1_555 1_555 yes C(55) C(56) 1.38(2) 1_555 1_555 yes C(56) C(57) 1.34(2) 1_555 1_555 yes C(57) C(58) 1.36(2) 1_555 1_555 yes C(59) C(60) 1.46(1) 1_555 1_555 yes C(63) C(64) 1.406(10) 1_555 1_555 yes C(64) C(65) 1.34(1) 1_555 1_555 yes C(68) C(69) 1.384(10) 1_555 1_555 yes C(69) C(70) 1.378(10) 1_555 1_555 yes C(73) C(74) 1.400(10) 1_555 1_555 yes C(74) C(75) 1.36(1) 1_555 1_555 yes C(78) C(79) 1.395(10) 1_555 1_555 yes C(79) C(80) 1.34(1) 1_555 1_555 yes C(83) C(84) 1.39(1) 1_555 1_555 yes C(84) C(85) 1.34(1) 1_555 1_555 yes C(88) C(89) 1.39(1) 1_555 1_555 yes C(89) C(90) 1.35(1) 1_555 1_555 yes C(2) H(1) 1.055 1_555 1_555 no C(4) H(2) 1.066 1_555 1_555 no C(5) H(3) 0.951 1_555 1_555 no C(6) H(4) 0.947 1_555 1_555 no C(7) H(5) 0.947 1_555 1_555 no C(8) H(6) 0.946 1_555 1_555 no C(9) H(7) 0.956 1_555 1_555 no C(9) H(8) 0.948 1_555 1_555 no C(10) H(9) 0.947 1_555 1_555 no C(10) H(10) 0.952 1_555 1_555 no C(10) H(11) 0.947 1_555 1_555 no C(13) H(12) 0.923 1_555 1_555 no C(14) H(13) 0.955 1_555 1_555 no C(15) H(14) 0.994 1_555 1_555 no C(18) H(15) 0.949 1_555 1_555 no C(19) H(16) 0.946 1_555 1_555 no C(20) H(17) 0.952 1_555 1_555 no C(23) H(18) 0.901 1_555 1_555 no C(24) H(19) 1.043 1_555 1_555 no C(25) H(20) 0.986 1_555 1_555 no C(28) H(21) 1.038 1_555 1_555 no C(29) H(22) 0.999 1_555 1_555 no C(30) H(23) 0.983 1_555 1_555 no C(33) H(24) 1.138 1_555 1_555 no C(34) H(25) 1.039 1_555 1_555 no C(35) H(26) 0.969 1_555 1_555 no C(38) H(27) 1.004 1_555 1_555 no C(39) H(28) 1.003 1_555 1_555 no C(40) H(29) 1.037 1_555 1_555 no C(52) H(51) 0.969 1_555 1_555 no C(54) H(57) 0.955 1_555 1_555 no C(55) H(58) 0.951 1_555 1_555 no C(56) H(59) 0.945 1_555 1_555 no C(57) H(60) 0.946 1_555 1_555 no C(58) H(61) 0.951 1_555 1_555 no C(59) H(52) 0.948 1_555 1_555 no C(59) H(53) 0.949 1_555 1_555 no C(60) H(54) 0.951 1_555 1_555 no C(60) H(55) 0.951 1_555 1_555 no C(60) H(56) 0.947 1_555 1_555 no C(63) H(62) 1.062 1_555 1_555 no C(64) H(63) 1.089 1_555 1_555 no C(65) H(64) 1.150 1_555 1_555 no C(68) H(65) 1.047 1_555 1_555 no C(69) H(66) 0.949 1_555 1_555 no C(70) H(67) 0.951 1_555 1_555 no C(73) H(68) 0.950 1_555 1_555 no C(74) H(69) 0.991 1_555 1_555 no C(75) H(70) 0.948 1_555 1_555 no C(78) H(71) 0.957 1_555 1_555 no C(79) H(72) 1.036 1_555 1_555 no C(80) H(73) 0.909 1_555 1_555 no C(83) H(74) 1.019 1_555 1_555 no C(84) H(75) 0.957 1_555 1_555 no C(85) H(76) 0.990 1_555 1_555 no C(88) H(77) 0.952 1_555 1_555 no C(89) H(78) 0.958 1_555 1_555 no C(90) H(79) 0.947 1_555 1_555 no B(41) H(30) 1.365 1_555 1_555 no B(42) H(31) 1.190 1_555 1_555 no B(91) H(80) 1.079 1_555 1_555 no B(92) H(81) 1.002 1_555 1_555 no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Yb(1) O(2) 55.5(1) 1_555 1_555 1_555 yes O(1) Yb(1) N(12) 123.9(2) 1_555 1_555 1_555 yes O(1) Yb(1) N(17) 82.6(2) 1_555 1_555 1_555 yes O(1) Yb(1) N(22) 132.3(2) 1_555 1_555 1_555 yes O(1) Yb(1) N(27) 76.6(2) 1_555 1_555 1_555 yes O(1) Yb(1) N(32) 75.7(2) 1_555 1_555 1_555 yes O(1) Yb(1) N(37) 146.8(2) 1_555 1_555 1_555 yes O(2) Yb(1) N(12) 144.7(2) 1_555 1_555 1_555 yes O(2) Yb(1) N(17) 74.6(2) 1_555 1_555 1_555 yes O(2) Yb(1) N(22) 80.7(2) 1_555 1_555 1_555 yes O(2) Yb(1) N(27) 126.8(2) 1_555 1_555 1_555 yes O(2) Yb(1) N(32) 77.8(2) 1_555 1_555 1_555 yes O(2) Yb(1) N(37) 131.8(2) 1_555 1_555 1_555 yes N(12) Yb(1) N(17) 139.4(2) 1_555 1_555 1_555 yes N(12) Yb(1) N(22) 80.5(2) 1_555 1_555 1_555 yes N(12) Yb(1) N(27) 79.6(2) 1_555 1_555 1_555 yes N(12) Yb(1) N(32) 69.2(2) 1_555 1_555 1_555 yes N(12) Yb(1) N(37) 70.8(2) 1_555 1_555 1_555 yes N(17) Yb(1) N(22) 104.9(2) 1_555 1_555 1_555 yes N(17) Yb(1) N(27) 77.8(2) 1_555 1_555 1_555 yes N(17) Yb(1) N(32) 151.4(2) 1_555 1_555 1_555 yes N(17) Yb(1) N(37) 71.7(2) 1_555 1_555 1_555 yes N(22) Yb(1) N(27) 151.0(2) 1_555 1_555 1_555 yes N(22) Yb(1) N(32) 77.6(2) 1_555 1_555 1_555 yes N(22) Yb(1) N(37) 75.9(2) 1_555 1_555 1_555 yes N(27) Yb(1) N(32) 114.1(2) 1_555 1_555 1_555 yes N(27) Yb(1) N(37) 77.8(2) 1_555 1_555 1_555 yes N(32) Yb(1) N(37) 134.8(2) 1_555 1_555 1_555 yes O(51) Yb(51) O(52) 55.6(1) 1_555 1_555 1_555 yes O(51) Yb(51) N(62) 129.1(2) 1_555 1_555 1_555 yes O(51) Yb(51) N(67) 78.1(2) 1_555 1_555 1_555 yes O(51) Yb(51) N(72) 130.2(2) 1_555 1_555 1_555 yes O(51) Yb(51) N(77) 78.5(2) 1_555 1_555 1_555 yes O(51) Yb(51) N(82) 74.0(2) 1_555 1_555 1_555 yes O(51) Yb(51) N(87) 142.9(2) 1_555 1_555 1_555 yes O(51) Yb(51) C(51) 27.2(2) 1_555 1_555 1_555 yes O(52) Yb(51) N(62) 142.7(2) 1_555 1_555 1_555 yes O(52) Yb(51) N(67) 74.2(2) 1_555 1_555 1_555 yes O(52) Yb(51) N(72) 78.3(2) 1_555 1_555 1_555 yes O(52) Yb(51) N(77) 130.5(2) 1_555 1_555 1_555 yes O(52) Yb(51) N(82) 78.5(2) 1_555 1_555 1_555 yes O(52) Yb(51) N(87) 129.7(2) 1_555 1_555 1_555 yes O(52) Yb(51) C(51) 28.4(2) 1_555 1_555 1_555 yes N(62) Yb(51) N(67) 140.6(2) 1_555 1_555 1_555 yes N(62) Yb(51) N(72) 76.6(2) 1_555 1_555 1_555 yes N(62) Yb(51) N(77) 79.7(2) 1_555 1_555 1_555 yes N(62) Yb(51) N(82) 70.1(2) 1_555 1_555 1_555 yes N(62) Yb(51) N(87) 72.0(2) 1_555 1_555 1_555 yes N(62) Yb(51) C(51) 142.3(2) 1_555 1_555 1_555 yes N(67) Yb(51) N(72) 109.0(2) 1_555 1_555 1_555 yes N(67) Yb(51) N(77) 79.4(2) 1_555 1_555 1_555 yes N(67) Yb(51) N(82) 148.8(2) 1_555 1_555 1_555 yes N(67) Yb(51) N(87) 70.8(2) 1_555 1_555 1_555 yes N(67) Yb(51) C(51) 75.7(2) 1_555 1_555 1_555 yes N(72) Yb(51) N(77) 150.8(2) 1_555 1_555 1_555 yes N(72) Yb(51) N(82) 79.6(2) 1_555 1_555 1_555 yes N(72) Yb(51) N(87) 80.2(2) 1_555 1_555 1_555 yes N(72) Yb(51) C(51) 104.6(2) 1_555 1_555 1_555 yes N(77) Yb(51) N(82) 108.1(2) 1_555 1_555 1_555 yes N(77) Yb(51) N(87) 76.3(2) 1_555 1_555 1_555 yes N(77) Yb(51) C(51) 104.7(2) 1_555 1_555 1_555 yes N(82) Yb(51) N(87) 140.1(2) 1_555 1_555 1_555 yes N(82) Yb(51) C(51) 73.1(2) 1_555 1_555 1_555 yes N(87) Yb(51) C(51) 145.7(2) 1_555 1_555 1_555 yes Yb(1) O(1) C(1) 92.6(3) 1_555 1_555 1_555 yes Yb(1) O(2) C(1) 90.7(3) 1_555 1_555 1_555 yes Yb(51) O(51) C(51) 90.8(4) 1_555 1_555 1_555 yes Yb(51) O(52) C(51) 91.6(4) 1_555 1_555 1_555 yes N(12) N(11) C(15) 109.5(6) 1_555 1_555 1_555 yes N(12) N(11) B(41) 122.0(5) 1_555 1_555 1_555 yes C(15) N(11) B(41) 128.2(6) 1_555 1_555 1_555 yes Yb(1) N(12) N(11) 120.1(4) 1_555 1_555 1_555 yes Yb(1) N(12) C(13) 130.9(5) 1_555 1_555 1_555 yes N(11) N(12) C(13) 106.9(6) 1_555 1_555 1_555 yes N(17) N(16) C(20) 109.1(6) 1_555 1_555 1_555 yes N(17) N(16) B(42) 122.3(5) 1_555 1_555 1_555 yes C(20) N(16) B(42) 128.6(6) 1_555 1_555 1_555 yes Yb(1) N(17) N(16) 121.4(4) 1_555 1_555 1_555 yes Yb(1) N(17) C(18) 133.5(5) 1_555 1_555 1_555 yes N(16) N(17) C(18) 105.1(6) 1_555 1_555 1_555 yes N(22) N(21) C(25) 107.1(6) 1_555 1_555 1_555 yes N(22) N(21) B(41) 121.9(5) 1_555 1_555 1_555 yes C(25) N(21) B(41) 130.7(6) 1_555 1_555 1_555 yes Yb(1) N(22) N(21) 123.2(4) 1_555 1_555 1_555 yes Yb(1) N(22) C(23) 129.7(5) 1_555 1_555 1_555 yes N(21) N(22) C(23) 106.6(5) 1_555 1_555 1_555 yes N(27) N(26) C(30) 108.3(5) 1_555 1_555 1_555 yes N(27) N(26) B(42) 121.8(4) 1_555 1_555 1_555 yes C(30) N(26) B(42) 129.9(5) 1_555 1_555 1_555 yes Yb(1) N(27) N(26) 124.0(3) 1_555 1_555 1_555 yes Yb(1) N(27) C(28) 129.4(4) 1_555 1_555 1_555 yes N(26) N(27) C(28) 106.3(4) 1_555 1_555 1_555 yes N(32) N(31) C(35) 109.7(5) 1_555 1_555 1_555 yes N(32) N(31) B(41) 120.9(5) 1_555 1_555 1_555 yes C(35) N(31) B(41) 129.1(6) 1_555 1_555 1_555 yes Yb(1) N(32) N(31) 122.5(4) 1_555 1_555 1_555 yes Yb(1) N(32) C(33) 131.9(5) 1_555 1_555 1_555 yes N(31) N(32) C(33) 105.6(5) 1_555 1_555 1_555 yes N(37) N(36) C(40) 109.9(5) 1_555 1_555 1_555 yes N(37) N(36) B(42) 120.6(5) 1_555 1_555 1_555 yes C(40) N(36) B(42) 129.5(5) 1_555 1_555 1_555 yes Yb(1) N(37) N(36) 121.8(3) 1_555 1_555 1_555 yes Yb(1) N(37) C(38) 131.6(4) 1_555 1_555 1_555 yes N(36) N(37) C(38) 105.5(5) 1_555 1_555 1_555 yes N(62) N(61) C(65) 108.8(6) 1_555 1_555 1_555 yes N(62) N(61) B(91) 120.5(5) 1_555 1_555 1_555 yes C(65) N(61) B(91) 130.6(6) 1_555 1_555 1_555 yes Yb(51) N(62) N(61) 122.0(4) 1_555 1_555 1_555 yes Yb(51) N(62) C(63) 130.4(5) 1_555 1_555 1_555 yes N(61) N(62) C(63) 106.6(5) 1_555 1_555 1_555 yes N(67) N(66) C(70) 110.7(5) 1_555 1_555 1_555 yes N(67) N(66) B(92) 120.0(5) 1_555 1_555 1_555 yes C(70) N(66) B(92) 129.2(6) 1_555 1_555 1_555 yes Yb(51) N(67) N(66) 122.9(4) 1_555 1_555 1_555 yes Yb(51) N(67) C(68) 132.1(4) 1_555 1_555 1_555 yes N(66) N(67) C(68) 105.0(5) 1_555 1_555 1_555 yes N(72) N(71) C(75) 108.5(6) 1_555 1_555 1_555 yes N(72) N(71) B(91) 121.9(5) 1_555 1_555 1_555 yes C(75) N(71) B(91) 129.6(6) 1_555 1_555 1_555 yes Yb(51) N(72) N(71) 123.3(4) 1_555 1_555 1_555 yes Yb(51) N(72) C(73) 128.9(4) 1_555 1_555 1_555 yes N(71) N(72) C(73) 106.9(5) 1_555 1_555 1_555 yes N(77) N(76) C(80) 107.6(6) 1_555 1_555 1_555 yes N(77) N(76) B(92) 122.7(5) 1_555 1_555 1_555 yes C(80) N(76) B(92) 129.6(6) 1_555 1_555 1_555 yes Yb(51) N(77) N(76) 122.9(4) 1_555 1_555 1_555 yes Yb(51) N(77) C(78) 129.2(5) 1_555 1_555 1_555 yes N(76) N(77) C(78) 106.8(5) 1_555 1_555 1_555 yes N(82) N(81) C(85) 107.9(6) 1_555 1_555 1_555 yes N(82) N(81) B(91) 122.1(5) 1_555 1_555 1_555 yes C(85) N(81) B(91) 130.0(6) 1_555 1_555 1_555 yes Yb(51) N(82) N(81) 121.5(4) 1_555 1_555 1_555 yes Yb(51) N(82) C(83) 131.1(5) 1_555 1_555 1_555 yes N(81) N(82) C(83) 107.4(6) 1_555 1_555 1_555 yes N(87) N(86) C(90) 109.3(6) 1_555 1_555 1_555 yes N(87) N(86) B(92) 120.7(5) 1_555 1_555 1_555 yes C(90) N(86) B(92) 129.9(6) 1_555 1_555 1_555 yes Yb(51) N(87) N(86) 122.5(4) 1_555 1_555 1_555 yes Yb(51) N(87) C(88) 131.7(5) 1_555 1_555 1_555 yes N(86) N(87) C(88) 105.2(6) 1_555 1_555 1_555 yes O(1) C(1) O(2) 121.1(5) 1_555 1_555 1_555 yes O(1) C(1) C(2) 119.1(5) 1_555 1_555 1_555 yes O(2) C(1) C(2) 119.7(5) 1_555 1_555 1_555 yes C(1) C(2) C(3) 110.8(6) 1_555 1_555 1_555 yes C(1) C(2) C(9) 109.0(6) 1_555 1_555 1_555 yes C(3) C(2) C(9) 114.7(6) 1_555 1_555 1_555 yes C(2) C(3) C(4) 123.7(8) 1_555 1_555 1_555 yes C(2) C(3) C(8) 117.1(9) 1_555 1_555 1_555 yes C(4) C(3) C(8) 119.2(9) 1_555 1_555 1_555 yes C(3) C(4) C(5) 120(1) 1_555 1_555 1_555 yes C(4) C(5) C(6) 120(1) 1_555 1_555 1_555 yes C(5) C(6) C(7) 118(1) 1_555 1_555 1_555 yes C(6) C(7) C(8) 121(1) 1_555 1_555 1_555 yes C(3) C(8) C(7) 119(1) 1_555 1_555 1_555 yes C(2) C(9) C(10) 113.0(7) 1_555 1_555 1_555 yes N(12) C(13) C(14) 110.8(7) 1_555 1_555 1_555 yes C(13) C(14) C(15) 104.6(7) 1_555 1_555 1_555 yes N(11) C(15) C(14) 108.1(7) 1_555 1_555 1_555 yes N(17) C(18) C(19) 112.9(7) 1_555 1_555 1_555 yes C(18) C(19) C(20) 104.0(7) 1_555 1_555 1_555 yes N(16) C(20) C(19) 108.9(7) 1_555 1_555 1_555 yes N(22) C(23) C(24) 111.4(7) 1_555 1_555 1_555 yes C(23) C(24) C(25) 105.0(6) 1_555 1_555 1_555 yes N(21) C(25) C(24) 109.9(6) 1_555 1_555 1_555 yes N(27) C(28) C(29) 111.3(6) 1_555 1_555 1_555 yes C(28) C(29) C(30) 103.4(5) 1_555 1_555 1_555 yes N(26) C(30) C(29) 110.7(6) 1_555 1_555 1_555 yes N(32) C(33) C(34) 110.6(6) 1_555 1_555 1_555 yes C(33) C(34) C(35) 104.5(6) 1_555 1_555 1_555 yes N(31) C(35) C(34) 109.6(6) 1_555 1_555 1_555 yes N(37) C(38) C(39) 111.0(6) 1_555 1_555 1_555 yes C(38) C(39) C(40) 105.7(6) 1_555 1_555 1_555 yes N(36) C(40) C(39) 107.9(6) 1_555 1_555 1_555 yes Yb(51) C(51) O(51) 61.9(3) 1_555 1_555 1_555 yes Yb(51) C(51) O(52) 60.0(3) 1_555 1_555 1_555 yes Yb(51) C(51) C(52) 173.6(5) 1_555 1_555 1_555 yes O(51) C(51) O(52) 121.7(6) 1_555 1_555 1_555 yes O(51) C(51) C(52) 122.1(6) 1_555 1_555 1_555 yes O(52) C(51) C(52) 116.2(6) 1_555 1_555 1_555 yes C(51) C(52) C(53) 108.2(6) 1_555 1_555 1_555 yes C(51) C(52) C(59) 112.0(6) 1_555 1_555 1_555 yes C(53) C(52) C(59) 113.8(7) 1_555 1_555 1_555 yes C(52) C(53) C(54) 122.8(7) 1_555 1_555 1_555 yes C(52) C(53) C(58) 121.3(8) 1_555 1_555 1_555 yes C(54) C(53) C(58) 115.9(9) 1_555 1_555 1_555 yes C(53) C(54) C(55) 121(1) 1_555 1_555 1_555 yes C(54) C(55) C(56) 120(1) 1_555 1_555 1_555 yes C(55) C(56) C(57) 119(1) 1_555 1_555 1_555 yes C(56) C(57) C(58) 120(1) 1_555 1_555 1_555 yes C(53) C(58) C(57) 122(1) 1_555 1_555 1_555 yes C(52) C(59) C(60) 113.0(7) 1_555 1_555 1_555 yes N(62) C(63) C(64) 110.1(7) 1_555 1_555 1_555 yes C(63) C(64) C(65) 105.2(7) 1_555 1_555 1_555 yes N(61) C(65) C(64) 109.2(7) 1_555 1_555 1_555 yes N(67) C(68) C(69) 111.4(6) 1_555 1_555 1_555 yes C(68) C(69) C(70) 104.9(6) 1_555 1_555 1_555 yes N(66) C(70) C(69) 108.0(6) 1_555 1_555 1_555 yes N(72) C(73) C(74) 110.0(7) 1_555 1_555 1_555 yes C(73) C(74) C(75) 105.0(6) 1_555 1_555 1_555 yes N(71) C(75) C(74) 109.8(6) 1_555 1_555 1_555 yes N(77) C(78) C(79) 110.3(7) 1_555 1_555 1_555 yes C(78) C(79) C(80) 104.3(7) 1_555 1_555 1_555 yes N(76) C(80) C(79) 111.0(7) 1_555 1_555 1_555 yes N(82) C(83) C(84) 109.5(7) 1_555 1_555 1_555 yes C(83) C(84) C(85) 104.8(7) 1_555 1_555 1_555 yes N(81) C(85) C(84) 110.4(7) 1_555 1_555 1_555 yes N(87) C(88) C(89) 111.6(7) 1_555 1_555 1_555 yes C(88) C(89) C(90) 103.7(7) 1_555 1_555 1_555 yes N(86) C(90) C(89) 110.2(7) 1_555 1_555 1_555 yes N(11) B(41) N(21) 111.1(6) 1_555 1_555 1_555 yes N(11) B(41) N(31) 106.9(6) 1_555 1_555 1_555 yes N(21) B(41) N(31) 109.3(6) 1_555 1_555 1_555 yes N(16) B(42) N(26) 110.7(5) 1_555 1_555 1_555 yes N(16) B(42) N(36) 107.0(5) 1_555 1_555 1_555 yes N(26) B(42) N(36) 110.8(6) 1_555 1_555 1_555 yes N(61) B(91) N(71) 110.5(6) 1_555 1_555 1_555 yes N(61) B(91) N(81) 107.1(6) 1_555 1_555 1_555 yes N(71) B(91) N(81) 110.8(6) 1_555 1_555 1_555 yes N(66) B(92) N(76) 111.5(6) 1_555 1_555 1_555 yes N(66) B(92) N(86) 107.0(5) 1_555 1_555 1_555 yes N(76) B(92) N(86) 110.0(5) 1_555 1_555 1_555 yes C(1) C(2) H(1) 118.7(7) 1_555 1_555 1_555 no C(3) C(2) H(1) 110.1(9) 1_555 1_555 1_555 no C(9) C(2) H(1) 92.7(6) 1_555 1_555 1_555 no C(3) C(4) H(2) 116.9(9) 1_555 1_555 1_555 no C(5) C(4) H(2) 119(1) 1_555 1_555 1_555 no C(4) C(5) H(3) 118(1) 1_555 1_555 1_555 no C(6) C(5) H(3) 120(1) 1_555 1_555 1_555 no C(5) C(6) H(4) 118(1) 1_555 1_555 1_555 no C(7) C(6) H(4) 122(1) 1_555 1_555 1_555 no C(6) C(7) H(5) 117(1) 1_555 1_555 1_555 no C(8) C(7) H(5) 120(1) 1_555 1_555 1_555 no C(3) C(8) H(6) 120(1) 1_555 1_555 1_555 no C(7) C(8) H(6) 120(1) 1_555 1_555 1_555 no C(2) C(9) H(7) 108.3(6) 1_555 1_555 1_555 no C(2) C(9) H(8) 108.5(7) 1_555 1_555 1_555 no C(10) C(9) H(7) 108.8(7) 1_555 1_555 1_555 no C(10) C(9) H(8) 109.1(8) 1_555 1_555 1_555 no H(7) C(9) H(8) 109(1) 1_555 1_555 1_555 no C(9) C(10) H(9) 109.3(9) 1_555 1_555 1_555 no C(9) C(10) H(10) 109.2(8) 1_555 1_555 1_555 no C(9) C(10) H(11) 109.1(8) 1_555 1_555 1_555 no H(9) C(10) H(10) 109.6(10) 1_555 1_555 1_555 no H(9) C(10) H(11) 110(1) 1_555 1_555 1_555 no H(10) C(10) H(11) 109(1) 1_555 1_555 1_555 no N(12) C(13) H(12) 118.0(9) 1_555 1_555 1_555 no C(14) C(13) H(12) 126(1) 1_555 1_555 1_555 no C(13) C(14) H(13) 127(1) 1_555 1_555 1_555 no C(15) C(14) H(13) 127.4(10) 1_555 1_555 1_555 no N(11) C(15) H(14) 135.4(9) 1_555 1_555 1_555 no C(14) C(15) H(14) 114.5(9) 1_555 1_555 1_555 no N(17) C(18) H(15) 123(1) 1_555 1_555 1_555 no C(19) C(18) H(15) 124(1) 1_555 1_555 1_555 no C(18) C(19) H(16) 127.9(9) 1_555 1_555 1_555 no C(20) C(19) H(16) 128.0(9) 1_555 1_555 1_555 no N(16) C(20) H(17) 125(1) 1_555 1_555 1_555 no C(19) C(20) H(17) 125(1) 1_555 1_555 1_555 no N(22) C(23) H(18) 118.9(7) 1_555 1_555 1_555 no C(24) C(23) H(18) 129.7(8) 1_555 1_555 1_555 no C(23) C(24) H(19) 133(1) 1_555 1_555 1_555 no C(25) C(24) H(19) 119.3(10) 1_555 1_555 1_555 no N(21) C(25) H(20) 123.5(10) 1_555 1_555 1_555 no C(24) C(25) H(20) 126.5(9) 1_555 1_555 1_555 no N(27) C(28) H(21) 104.9(5) 1_555 1_555 1_555 no C(29) C(28) H(21) 143.6(7) 1_555 1_555 1_555 no C(28) C(29) H(22) 122.3(8) 1_555 1_555 1_555 no C(30) C(29) H(22) 132.8(8) 1_555 1_555 1_555 no N(26) C(30) H(23) 123.6(7) 1_555 1_555 1_555 no C(29) C(30) H(23) 124.6(7) 1_555 1_555 1_555 no N(32) C(33) H(24) 125.3(7) 1_555 1_555 1_555 no C(34) C(33) H(24) 124.1(7) 1_555 1_555 1_555 no C(33) C(34) H(25) 122.9(9) 1_555 1_555 1_555 no C(35) C(34) H(25) 131.0(8) 1_555 1_555 1_555 no N(31) C(35) H(26) 116.5(7) 1_555 1_555 1_555 no C(34) C(35) H(26) 131.3(7) 1_555 1_555 1_555 no N(37) C(38) H(27) 114.0(6) 1_555 1_555 1_555 no C(39) C(38) H(27) 134.8(7) 1_555 1_555 1_555 no C(38) C(39) H(28) 128.3(8) 1_555 1_555 1_555 no C(40) C(39) H(28) 125.2(8) 1_555 1_555 1_555 no N(36) C(40) H(29) 132.1(7) 1_555 1_555 1_555 no C(39) C(40) H(29) 117.5(7) 1_555 1_555 1_555 no C(51) C(52) H(51) 120.3(8) 1_555 1_555 1_555 no C(53) C(52) H(51) 91.4(7) 1_555 1_555 1_555 no C(59) C(52) H(51) 109.6(10) 1_555 1_555 1_555 no C(53) C(54) H(57) 119.2(9) 1_555 1_555 1_555 no C(55) C(54) H(57) 119(1) 1_555 1_555 1_555 no C(54) C(55) H(58) 120(1) 1_555 1_555 1_555 no C(56) C(55) H(58) 119(1) 1_555 1_555 1_555 no C(55) C(56) H(59) 119(1) 1_555 1_555 1_555 no C(57) C(56) H(59) 121(1) 1_555 1_555 1_555 no C(56) C(57) H(60) 118(1) 1_555 1_555 1_555 no C(58) C(57) H(60) 120(1) 1_555 1_555 1_555 no C(53) C(58) H(61) 118(1) 1_555 1_555 1_555 no C(57) C(58) H(61) 118(1) 1_555 1_555 1_555 no C(52) C(59) H(52) 108.7(10) 1_555 1_555 1_555 no C(52) C(59) H(53) 108.7(9) 1_555 1_555 1_555 no C(60) C(59) H(52) 108(1) 1_555 1_555 1_555 no C(60) C(59) H(53) 108(1) 1_555 1_555 1_555 no H(52) C(59) H(53) 109.7(9) 1_555 1_555 1_555 no C(59) C(60) H(54) 109(1) 1_555 1_555 1_555 no C(59) C(60) H(55) 109(1) 1_555 1_555 1_555 no C(59) C(60) H(56) 109(1) 1_555 1_555 1_555 no H(54) C(60) H(55) 109(1) 1_555 1_555 1_555 no H(54) C(60) H(56) 109(1) 1_555 1_555 1_555 no H(55) C(60) H(56) 109(1) 1_555 1_555 1_555 no N(62) C(63) H(62) 126.1(7) 1_555 1_555 1_555 no C(64) C(63) H(62) 123.7(7) 1_555 1_555 1_555 no C(63) C(64) H(63) 119.1(8) 1_555 1_555 1_555 no C(65) C(64) H(63) 133.6(8) 1_555 1_555 1_555 no N(61) C(65) H(64) 103.8(7) 1_555 1_555 1_555 no C(64) C(65) H(64) 145.9(7) 1_555 1_555 1_555 no N(67) C(68) H(65) 122.7(7) 1_555 1_555 1_555 no C(69) C(68) H(65) 125.6(7) 1_555 1_555 1_555 no C(68) C(69) H(66) 127.4(9) 1_555 1_555 1_555 no C(70) C(69) H(66) 127.7(9) 1_555 1_555 1_555 no N(66) C(70) H(67) 126.1(7) 1_555 1_555 1_555 no C(69) C(70) H(67) 125.9(7) 1_555 1_555 1_555 no N(72) C(73) H(68) 125.0(7) 1_555 1_555 1_555 no C(74) C(73) H(68) 125.0(8) 1_555 1_555 1_555 no C(73) C(74) H(69) 130.5(10) 1_555 1_555 1_555 no C(75) C(74) H(69) 124.5(8) 1_555 1_555 1_555 no N(71) C(75) H(70) 125.0(9) 1_555 1_555 1_555 no C(74) C(75) H(70) 125.2(8) 1_555 1_555 1_555 no N(77) C(78) H(71) 124.9(7) 1_555 1_555 1_555 no C(79) C(78) H(71) 124.8(7) 1_555 1_555 1_555 no C(78) C(79) H(72) 127.5(10) 1_555 1_555 1_555 no C(80) C(79) H(72) 128.2(10) 1_555 1_555 1_555 no N(76) C(80) H(73) 127(1) 1_555 1_555 1_555 no C(79) C(80) H(73) 121(1) 1_555 1_555 1_555 no N(82) C(83) H(74) 129.5(9) 1_555 1_555 1_555 no C(84) C(83) H(74) 118.1(10) 1_555 1_555 1_555 no C(83) C(84) H(75) 127.1(9) 1_555 1_555 1_555 no C(85) C(84) H(75) 128.1(8) 1_555 1_555 1_555 no N(81) C(85) H(76) 127(1) 1_555 1_555 1_555 no C(84) C(85) H(76) 121(1) 1_555 1_555 1_555 no N(87) C(88) H(77) 123(1) 1_555 1_555 1_555 no C(89) C(88) H(77) 124(1) 1_555 1_555 1_555 no C(88) C(89) H(78) 115.2(9) 1_555 1_555 1_555 no C(90) C(89) H(78) 129.5(10) 1_555 1_555 1_555 no N(86) C(90) H(79) 124.8(10) 1_555 1_555 1_555 no C(89) C(90) H(79) 125.0(9) 1_555 1_555 1_555 no N(11) B(41) H(30) 113.3(7) 1_555 1_555 1_555 no N(21) B(41) H(30) 110.2(6) 1_555 1_555 1_555 no N(31) B(41) H(30) 105.9(5) 1_555 1_555 1_555 no N(16) B(42) H(31) 107.2(7) 1_555 1_555 1_555 no N(26) B(42) H(31) 102.5(6) 1_555 1_555 1_555 no N(36) B(42) H(31) 118.5(6) 1_555 1_555 1_555 no N(61) B(91) H(80) 114.6(7) 1_555 1_555 1_555 no N(71) B(91) H(80) 109.1(7) 1_555 1_555 1_555 no N(81) B(91) H(80) 104.7(9) 1_555 1_555 1_555 no N(66) B(92) H(81) 108.2(6) 1_555 1_555 1_555 no N(76) B(92) H(81) 115.3(8) 1_555 1_555 1_555 no N(86) B(92) H(81) 104.3(8) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag Yb(1) O(1) C(1) O(2) -2.5(6) 1_555 1_555 1_555 1_555 yes Yb(1) O(1) C(1) C(2) 176.7(5) 1_555 1_555 1_555 1_555 yes Yb(1) O(2) C(1) O(1) 2.4(6) 1_555 1_555 1_555 1_555 yes Yb(1) O(2) C(1) C(2) -176.7(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(12) N(11) C(15) -164.8(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(12) N(11) B(41) 21.2(8) 1_555 1_555 1_555 1_555 yes Yb(1) N(12) C(13) C(14) 163.8(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(17) N(16) C(20) 179.3(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(17) N(16) B(42) -3.0(8) 1_555 1_555 1_555 1_555 yes Yb(1) N(17) C(18) C(19) -178.9(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(22) N(21) C(25) -171.4(4) 1_555 1_555 1_555 1_555 yes Yb(1) N(22) N(21) B(41) 3.9(8) 1_555 1_555 1_555 1_555 yes Yb(1) N(22) C(23) C(24) 172.0(4) 1_555 1_555 1_555 1_555 yes Yb(1) N(27) N(26) C(30) -175.5(4) 1_555 1_555 1_555 1_555 yes Yb(1) N(27) N(26) B(42) 1.5(8) 1_555 1_555 1_555 1_555 yes Yb(1) N(27) C(28) C(29) 175.3(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(32) N(31) C(35) -178.0(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(32) N(31) B(41) -4.4(8) 1_555 1_555 1_555 1_555 yes Yb(1) N(32) C(33) C(34) 178.0(5) 1_555 1_555 1_555 1_555 yes Yb(1) N(37) N(36) C(40) -168.7(4) 1_555 1_555 1_555 1_555 yes Yb(1) N(37) N(36) B(42) 10.0(8) 1_555 1_555 1_555 1_555 yes Yb(1) N(37) C(38) C(39) 167.0(5) 1_555 1_555 1_555 1_555 yes Yb(51) O(51) C(51) O(52) -5.2(6) 1_555 1_555 1_555 1_555 yes Yb(51) O(51) C(51) C(52) 174.2(6) 1_555 1_555 1_555 1_555 yes Yb(51) O(52) C(51) O(51) 5.3(7) 1_555 1_555 1_555 1_555 yes Yb(51) O(52) C(51) C(52) -174.2(6) 1_555 1_555 1_555 1_555 yes Yb(51) N(62) N(61) C(65) 169.5(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(62) N(61) B(91) -13.2(8) 1_555 1_555 1_555 1_555 yes Yb(51) N(62) C(63) C(64) -168.8(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(67) N(66) C(70) -177.4(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(67) N(66) B(92) 5.4(8) 1_555 1_555 1_555 1_555 yes Yb(51) N(67) C(68) C(69) 177.7(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(72) N(71) C(75) 168.4(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(72) N(71) B(91) -11.2(8) 1_555 1_555 1_555 1_555 yes Yb(51) N(72) C(73) C(74) -168.0(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(77) N(76) C(80) 167.1(4) 1_555 1_555 1_555 1_555 yes Yb(51) N(77) N(76) B(92) -9.9(7) 1_555 1_555 1_555 1_555 yes Yb(51) N(77) C(78) C(79) -166.0(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(82) N(81) C(85) -177.1(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(82) N(81) B(91) 6.2(9) 1_555 1_555 1_555 1_555 yes Yb(51) N(82) C(83) C(84) 177.5(5) 1_555 1_555 1_555 1_555 yes Yb(51) N(87) N(86) C(90) 173.1(4) 1_555 1_555 1_555 1_555 yes Yb(51) N(87) N(86) B(92) -8.9(7) 1_555 1_555 1_555 1_555 yes Yb(51) N(87) C(88) C(89) -172.0(5) 1_555 1_555 1_555 1_555 yes Yb(51) C(51) C(52) C(53) -123(4) 1_555 1_555 1_555 1_555 yes Yb(51) C(51) C(52) C(59) 110(4) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) O(2) C(1) -1.3(3) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(12) N(11) -112.5(4) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(12) C(13) 86.1(6) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(17) N(16) -113.0(5) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(17) C(18) 66.4(7) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(22) N(21) 92.5(5) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(22) C(23) -78.4(6) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(27) N(26) 121.6(5) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(27) C(28) -51.9(5) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(32) N(31) -175.4(5) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(32) C(33) 6.2(6) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(37) N(36) -9.1(6) 1_555 1_555 1_555 1_555 yes O(1) Yb(1) N(37) C(38) -174.8(5) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(3) -127.6(6) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(9) 105.4(6) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) O(1) C(1) 1.4(3) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(12) N(11) -35.8(6) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(12) C(13) 162.8(5) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(17) N(16) -169.2(5) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(17) C(18) 10.2(7) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(22) N(21) 114.7(4) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(22) C(23) -56.1(5) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(27) N(26) 96.4(5) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(27) C(28) -77.1(6) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(32) N(31) -118.2(5) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(32) C(33) 63.3(6) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(37) N(36) -97.9(5) 1_555 1_555 1_555 1_555 yes O(2) Yb(1) N(37) C(38) 96.5(6) 1_555 1_555 1_555 1_555 yes O(2) C(1) C(2) C(3) 51.6(8) 1_555 1_555 1_555 1_555 yes O(2) C(1) C(2) C(9) -75.5(8) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) O(52) C(51) -2.8(3) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(62) N(61) 100.5(5) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(62) C(63) -93.1(6) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(67) N(66) 111.7(5) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(67) C(68) -65.1(6) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(72) N(71) -86.8(5) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(72) C(73) 80.6(7) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(77) N(76) -108.8(5) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(77) C(78) 58.0(6) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(82) N(81) 167.9(5) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(82) C(83) -10.9(7) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(87) N(86) 14.6(6) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) N(87) C(88) -175.9(5) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) C(51) O(52) 174.9(6) 1_555 1_555 1_555 1_555 yes O(51) Yb(51) C(51) C(52) -130(5) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) O(52) -174.9(6) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) N(62) 75.1(5) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) N(67) -91.7(4) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) N(72) 162.0(4) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) N(77) -16.9(4) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) N(82) 87.9(4) 1_555 1_555 1_555 1_555 yes O(51) C(51) Yb(51) N(87) -104.1(5) 1_555 1_555 1_555 1_555 yes O(51) C(51) C(52) C(53) 109.5(7) 1_555 1_555 1_555 1_555 yes O(51) C(51) C(52) C(59) -16(1) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) O(51) C(51) 2.9(4) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(62) N(61) 18.2(7) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(62) C(63) -175.4(6) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(67) N(66) 169.0(5) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(67) C(68) -7.9(6) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(72) N(71) -108.5(5) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(72) C(73) 58.9(6) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(77) N(76) -87.4(5) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(77) C(78) 79.4(6) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(82) N(81) 110.7(5) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(82) C(83) -68.0(7) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(87) N(86) 97.7(5) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) N(87) C(88) -92.8(6) 1_555 1_555 1_555 1_555 yes O(52) Yb(51) C(51) C(52) 55(4) 1_555 1_555 1_555 1_555 yes O(52) C(51) Yb(51) N(62) -110.0(4) 1_555 1_555 1_555 1_555 yes O(52) C(51) Yb(51) N(67) 83.2(4) 1_555 1_555 1_555 1_555 yes O(52) C(51) Yb(51) N(72) -23.1(4) 1_555 1_555 1_555 1_555 yes O(52) C(51) Yb(51) N(77) 157.9(3) 1_555 1_555 1_555 1_555 yes O(52) C(51) Yb(51) N(82) -97.2(4) 1_555 1_555 1_555 1_555 yes O(52) C(51) Yb(51) N(87) 70.8(5) 1_555 1_555 1_555 1_555 yes O(52) C(51) C(52) C(53) -71.0(8) 1_555 1_555 1_555 1_555 yes O(52) C(51) C(52) C(59) 162.7(6) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb(1) N(17) 124.5(4) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb(1) N(22) 22.7(4) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb(1) N(27) -178.4(5) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb(1) N(32) -57.5(4) 1_555 1_555 1_555 1_555 yes N(11) N(12) Yb(1) N(37) 101.0(5) 1_555 1_555 1_555 1_555 yes N(11) N(12) C(13) C(14) 0.5(8) 1_555 1_555 1_555 1_555 yes N(11) C(15) C(14) C(13) 1.7(9) 1_555 1_555 1_555 1_555 yes N(11) B(41) N(21) N(22) 55.0(8) 1_555 1_555 1_555 1_555 yes N(11) B(41) N(21) C(25) -130.9(7) 1_555 1_555 1_555 1_555 yes N(11) B(41) N(31) N(32) -58.6(8) 1_555 1_555 1_555 1_555 yes N(11) B(41) N(31) C(35) 113.6(8) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) O(1) C(1) 138.4(3) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) O(2) C(1) -103.0(4) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(17) N(16) 22.4(6) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(17) C(18) -158.2(6) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(22) N(21) -35.3(4) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(22) C(23) 153.9(6) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(27) N(26) -109.6(5) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(27) C(28) 76.9(6) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(32) N(31) 49.1(5) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(32) C(33) -129.3(7) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(37) N(36) 114.1(5) 1_555 1_555 1_555 1_555 yes N(12) Yb(1) N(37) C(38) -51.6(6) 1_555 1_555 1_555 1_555 yes N(12) N(11) C(15) C(14) -1.5(9) 1_555 1_555 1_555 1_555 yes N(12) N(11) B(41) N(21) -70.3(8) 1_555 1_555 1_555 1_555 yes N(12) N(11) B(41) N(31) 48.9(8) 1_555 1_555 1_555 1_555 yes N(12) C(13) C(14) C(15) -1.4(9) 1_555 1_555 1_555 1_555 yes N(16) N(17) Yb(1) N(22) 115.1(4) 1_555 1_555 1_555 1_555 yes N(16) N(17) Yb(1) N(27) -35.2(4) 1_555 1_555 1_555 1_555 yes N(16) N(17) Yb(1) N(32) -153.7(4) 1_555 1_555 1_555 1_555 yes N(16) N(17) Yb(1) N(37) 45.8(4) 1_555 1_555 1_555 1_555 yes N(16) N(17) C(18) C(19) 0.6(9) 1_555 1_555 1_555 1_555 yes N(16) C(20) C(19) C(18) 0.5(9) 1_555 1_555 1_555 1_555 yes N(16) B(42) N(26) N(27) -59.4(8) 1_555 1_555 1_555 1_555 yes N(16) B(42) N(26) C(30) 116.9(7) 1_555 1_555 1_555 1_555 yes N(16) B(42) N(36) N(37) 56.1(8) 1_555 1_555 1_555 1_555 yes N(16) B(42) N(36) C(40) -125.5(7) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) O(1) C(1) -75.0(4) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) O(2) C(1) 90.2(4) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(12) C(13) -36.9(7) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(22) N(21) -174.1(4) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(22) C(23) 15.1(6) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(27) N(26) 36.5(4) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(27) C(28) -137.0(6) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(32) N(31) -133.6(5) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(32) C(33) 48.0(8) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(37) N(36) -50.1(5) 1_555 1_555 1_555 1_555 yes N(17) Yb(1) N(37) C(38) 144.3(6) 1_555 1_555 1_555 1_555 yes N(17) N(16) C(20) C(19) -0.2(9) 1_555 1_555 1_555 1_555 yes N(17) N(16) B(42) N(26) 59.6(8) 1_555 1_555 1_555 1_555 yes N(17) N(16) B(42) N(36) -61.3(7) 1_555 1_555 1_555 1_555 yes N(17) C(18) C(19) C(20) -0.7(10) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb(1) N(27) -82.4(6) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb(1) N(32) 35.3(4) 1_555 1_555 1_555 1_555 yes N(21) N(22) Yb(1) N(37) -107.8(4) 1_555 1_555 1_555 1_555 yes N(21) N(22) C(23) C(24) 0.0(8) 1_555 1_555 1_555 1_555 yes N(21) C(25) C(24) C(23) 2.1(9) 1_555 1_555 1_555 1_555 yes N(21) B(41) N(11) C(15) 116.9(8) 1_555 1_555 1_555 1_555 yes N(21) B(41) N(31) N(32) 61.7(8) 1_555 1_555 1_555 1_555 yes N(21) B(41) N(31) C(35) -126.0(8) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) O(1) C(1) 28.4(4) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) O(2) C(1) -161.5(4) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(12) C(13) -138.7(6) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(17) C(18) -65.5(7) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(27) N(26) -62.3(6) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(27) C(28) 124.2(6) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(32) N(31) -35.3(5) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(32) C(33) 146.3(7) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(37) N(36) -161.3(5) 1_555 1_555 1_555 1_555 yes N(22) Yb(1) N(37) C(38) 33.1(6) 1_555 1_555 1_555 1_555 yes N(22) N(21) C(25) C(24) -2.1(8) 1_555 1_555 1_555 1_555 yes N(22) N(21) B(41) N(31) -62.7(8) 1_555 1_555 1_555 1_555 yes N(22) C(23) C(24) C(25) -1.3(9) 1_555 1_555 1_555 1_555 yes N(26) N(27) Yb(1) N(32) -171.0(4) 1_555 1_555 1_555 1_555 yes N(26) N(27) Yb(1) N(37) -37.1(5) 1_555 1_555 1_555 1_555 yes N(26) N(27) C(28) C(29) 0.9(8) 1_555 1_555 1_555 1_555 yes N(26) C(30) C(29) C(28) 0.3(9) 1_555 1_555 1_555 1_555 yes N(26) B(42) N(16) C(20) -123.3(7) 1_555 1_555 1_555 1_555 yes N(26) B(42) N(36) N(37) -64.7(7) 1_555 1_555 1_555 1_555 yes N(26) B(42) N(36) C(40) 113.7(7) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) O(1) C(1) -154.2(4) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) O(2) C(1) 28.8(4) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(12) C(13) 20.2(6) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(17) C(18) 144.2(7) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(22) C(23) 106.8(6) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(32) N(31) 116.7(5) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(32) C(33) -61.8(7) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(37) N(36) 31.0(5) 1_555 1_555 1_555 1_555 yes N(27) Yb(1) N(37) C(38) -134.6(6) 1_555 1_555 1_555 1_555 yes N(27) N(26) C(30) C(29) 0.2(8) 1_555 1_555 1_555 1_555 yes N(27) N(26) B(42) N(36) 59.2(8) 1_555 1_555 1_555 1_555 yes N(27) C(28) C(29) C(30) -0.8(8) 1_555 1_555 1_555 1_555 yes N(31) N(32) Yb(1) N(37) 20.0(6) 1_555 1_555 1_555 1_555 yes N(31) N(32) C(33) C(34) -0.7(8) 1_555 1_555 1_555 1_555 yes N(31) C(35) C(34) C(33) 0.3(10) 1_555 1_555 1_555 1_555 yes N(31) B(41) N(11) C(15) -124.0(7) 1_555 1_555 1_555 1_555 yes N(31) B(41) N(21) C(25) 111.4(7) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) O(1) C(1) 86.2(4) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) O(2) C(1) -82.3(4) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) N(12) C(13) 141.1(6) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) N(17) C(18) 25.8(9) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) N(22) C(23) -135.5(6) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) N(27) C(28) 15.5(6) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) N(37) N(36) 142.9(4) 1_555 1_555 1_555 1_555 yes N(32) Yb(1) N(37) C(38) -22.7(7) 1_555 1_555 1_555 1_555 yes N(32) N(31) C(35) C(34) -0.7(10) 1_555 1_555 1_555 1_555 yes N(32) C(33) C(34) C(35) 0.3(9) 1_555 1_555 1_555 1_555 yes N(36) N(37) C(38) C(39) -0.3(8) 1_555 1_555 1_555 1_555 yes N(36) C(40) C(39) C(38) -0.2(8) 1_555 1_555 1_555 1_555 yes N(36) B(42) N(16) C(20) 115.8(7) 1_555 1_555 1_555 1_555 yes N(36) B(42) N(26) C(30) -124.5(7) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) O(1) C(1) -113.8(4) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) O(2) C(1) 137.1(3) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) N(12) C(13) -60.4(6) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) N(17) C(18) -134.8(7) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) N(22) C(23) 81.4(6) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) N(27) C(28) 149.3(6) 1_555 1_555 1_555 1_555 yes N(37) Yb(1) N(32) C(33) -158.5(6) 1_555 1_555 1_555 1_555 yes N(37) N(36) C(40) C(39) 0.0(8) 1_555 1_555 1_555 1_555 yes N(37) C(38) C(39) C(40) 0.4(9) 1_555 1_555 1_555 1_555 yes N(61) N(62) Yb(51) N(67) -134.7(5) 1_555 1_555 1_555 1_555 yes N(61) N(62) Yb(51) N(72) -30.9(5) 1_555 1_555 1_555 1_555 yes N(61) N(62) Yb(51) N(77) 166.4(5) 1_555 1_555 1_555 1_555 yes N(61) N(62) Yb(51) N(82) 52.7(5) 1_555 1_555 1_555 1_555 yes N(61) N(62) Yb(51) N(87) -114.8(5) 1_555 1_555 1_555 1_555 yes N(61) N(62) Yb(51) C(51) 65.7(6) 1_555 1_555 1_555 1_555 yes N(61) N(62) C(63) C(64) -0.8(8) 1_555 1_555 1_555 1_555 yes N(61) C(65) C(64) C(63) -0.8(10) 1_555 1_555 1_555 1_555 yes N(61) B(91) N(71) N(72) -52.9(8) 1_555 1_555 1_555 1_555 yes N(61) B(91) N(71) C(75) 127.6(7) 1_555 1_555 1_555 1_555 yes N(61) B(91) N(81) N(82) 58.9(8) 1_555 1_555 1_555 1_555 yes N(61) B(91) N(81) C(85) -117.1(8) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) O(51) C(51) -130.3(4) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) O(52) C(51) 108.4(4) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(67) N(66) -27.7(6) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(67) C(68) 155.5(6) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(72) N(71) 43.6(5) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(72) C(73) -149.0(6) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(77) N(76) 117.4(5) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(77) C(78) -75.8(6) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(82) N(81) -48.8(5) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(82) C(83) 132.5(7) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(87) N(86) -117.5(5) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) N(87) C(88) 52.0(6) 1_555 1_555 1_555 1_555 yes N(62) Yb(51) C(51) C(52) -54(4) 1_555 1_555 1_555 1_555 yes N(62) N(61) C(65) C(64) 0.4(9) 1_555 1_555 1_555 1_555 yes N(62) N(61) B(91) N(71) 66.4(8) 1_555 1_555 1_555 1_555 yes N(62) N(61) B(91) N(81) -54.3(8) 1_555 1_555 1_555 1_555 yes N(62) C(63) C(64) C(65) 1.0(10) 1_555 1_555 1_555 1_555 yes N(66) N(67) Yb(51) N(72) -119.6(5) 1_555 1_555 1_555 1_555 yes N(66) N(67) Yb(51) N(77) 31.3(5) 1_555 1_555 1_555 1_555 yes N(66) N(67) Yb(51) N(82) 138.9(4) 1_555 1_555 1_555 1_555 yes N(66) N(67) Yb(51) N(87) -47.7(5) 1_555 1_555 1_555 1_555 yes N(66) N(67) Yb(51) C(51) 139.6(5) 1_555 1_555 1_555 1_555 yes N(66) N(67) C(68) C(69) 0.5(9) 1_555 1_555 1_555 1_555 yes N(66) C(70) C(69) C(68) 1.0(10) 1_555 1_555 1_555 1_555 yes N(66) B(92) N(76) N(77) 65.3(7) 1_555 1_555 1_555 1_555 yes N(66) B(92) N(76) C(80) -111.0(7) 1_555 1_555 1_555 1_555 yes N(66) B(92) N(86) N(87) -58.1(8) 1_555 1_555 1_555 1_555 yes N(66) B(92) N(86) C(90) 119.4(7) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) O(51) C(51) 81.8(4) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) O(52) C(51) -89.0(4) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(62) C(63) 31.8(8) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(72) N(71) -177.1(4) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(72) C(73) -9.7(6) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(77) N(76) -29.0(4) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(77) C(78) 137.8(6) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(82) N(81) 140.2(5) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(82) C(83) -38.5(9) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(87) N(86) 49.3(4) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) N(87) C(88) -141.2(7) 1_555 1_555 1_555 1_555 yes N(67) Yb(51) C(51) C(52) 138(4) 1_555 1_555 1_555 1_555 yes N(67) N(66) C(70) C(69) -0.7(9) 1_555 1_555 1_555 1_555 yes N(67) N(66) B(92) N(76) -60.6(8) 1_555 1_555 1_555 1_555 yes N(67) N(66) B(92) N(86) 59.7(8) 1_555 1_555 1_555 1_555 yes N(67) C(68) C(69) C(70) -0.9(10) 1_555 1_555 1_555 1_555 yes N(71) N(72) Yb(51) N(77) 80.3(6) 1_555 1_555 1_555 1_555 yes N(71) N(72) Yb(51) N(82) -28.2(5) 1_555 1_555 1_555 1_555 yes N(71) N(72) Yb(51) N(87) 117.2(5) 1_555 1_555 1_555 1_555 yes N(71) N(72) Yb(51) C(51) -97.5(5) 1_555 1_555 1_555 1_555 yes N(71) N(72) C(73) C(74) 1.1(8) 1_555 1_555 1_555 1_555 yes N(71) C(75) C(74) C(73) -0.6(10) 1_555 1_555 1_555 1_555 yes N(71) B(91) N(61) C(65) -117.1(8) 1_555 1_555 1_555 1_555 yes N(71) B(91) N(81) N(82) -61.6(8) 1_555 1_555 1_555 1_555 yes N(71) B(91) N(81) C(85) 122.4(8) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) O(51) C(51) -23.1(5) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) O(52) C(51) 157.1(4) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(62) C(63) 135.5(7) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(67) C(68) 63.5(7) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(77) N(76) 81.2(6) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(77) C(78) -112.0(7) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(82) N(81) 30.6(5) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(82) C(83) -148.1(7) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(87) N(86) 163.5(5) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) N(87) C(88) -27.0(6) 1_555 1_555 1_555 1_555 yes N(72) Yb(51) C(51) C(52) 31(4) 1_555 1_555 1_555 1_555 yes N(72) N(71) C(75) C(74) 1.3(9) 1_555 1_555 1_555 1_555 yes N(72) N(71) B(91) N(81) 65.6(8) 1_555 1_555 1_555 1_555 yes N(72) C(73) C(74) C(75) -0.3(10) 1_555 1_555 1_555 1_555 yes N(76) N(77) Yb(51) N(82) -177.6(4) 1_555 1_555 1_555 1_555 yes N(76) N(77) Yb(51) N(87) 43.7(5) 1_555 1_555 1_555 1_555 yes N(76) N(77) Yb(51) C(51) -101.0(5) 1_555 1_555 1_555 1_555 yes N(76) N(77) C(78) C(79) 2.4(8) 1_555 1_555 1_555 1_555 yes N(76) C(80) C(79) C(78) 0.2(8) 1_555 1_555 1_555 1_555 yes N(76) B(92) N(66) C(70) 122.7(8) 1_555 1_555 1_555 1_555 yes N(76) B(92) N(86) N(87) 63.2(7) 1_555 1_555 1_555 1_555 yes N(76) B(92) N(86) C(90) -119.4(7) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) O(51) C(51) 163.3(4) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) O(52) C(51) -28.5(5) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(62) C(63) -27.2(6) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(67) C(68) -145.5(7) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(72) C(73) -112.2(6) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(82) N(81) -120.2(5) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(82) C(83) 61.0(7) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(87) N(86) -34.0(4) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) N(87) C(88) 135.4(7) 1_555 1_555 1_555 1_555 yes N(77) Yb(51) C(51) C(52) -147(4) 1_555 1_555 1_555 1_555 yes N(77) N(76) C(80) C(79) 1.3(7) 1_555 1_555 1_555 1_555 yes N(77) N(76) B(92) N(86) -53.3(7) 1_555 1_555 1_555 1_555 yes N(77) C(78) C(79) C(80) -1.6(8) 1_555 1_555 1_555 1_555 yes N(81) N(82) Yb(51) N(87) -30.1(6) 1_555 1_555 1_555 1_555 yes N(81) N(82) Yb(51) C(51) 139.5(5) 1_555 1_555 1_555 1_555 yes N(81) N(82) C(83) C(84) -1.4(10) 1_555 1_555 1_555 1_555 yes N(81) C(85) C(84) C(83) 0(1) 1_555 1_555 1_555 1_555 yes N(81) B(91) N(61) C(65) 122.2(8) 1_555 1_555 1_555 1_555 yes N(81) B(91) N(71) C(75) -114.0(7) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) O(51) C(51) -83.9(4) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) O(52) C(51) 75.6(4) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) N(62) C(63) -140.9(7) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) N(67) C(68) -38.0(8) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) N(72) C(73) 139.2(6) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) N(77) C(78) -10.8(6) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) N(87) N(86) -136.0(4) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) N(87) C(88) 33.5(8) 1_555 1_555 1_555 1_555 yes N(82) Yb(51) C(51) C(52) -42(4) 1_555 1_555 1_555 1_555 yes N(82) N(81) C(85) C(84) -1(1) 1_555 1_555 1_555 1_555 yes N(82) C(83) C(84) C(85) 0(1) 1_555 1_555 1_555 1_555 yes N(86) N(87) Yb(51) C(51) 62.0(6) 1_555 1_555 1_555 1_555 yes N(86) N(87) C(88) C(89) -1.2(8) 1_555 1_555 1_555 1_555 yes N(86) C(90) C(89) C(88) 0.2(9) 1_555 1_555 1_555 1_555 yes N(86) B(92) N(66) C(70) -116.9(8) 1_555 1_555 1_555 1_555 yes N(86) B(92) N(76) C(80) 130.5(6) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) O(51) C(51) 115.2(4) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) O(52) C(51) -136.3(4) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) N(62) C(63) 51.6(6) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) N(67) C(68) 135.4(7) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) N(72) C(73) -75.3(6) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) N(77) C(78) -149.6(6) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) N(82) C(83) 151.2(7) 1_555 1_555 1_555 1_555 yes N(87) Yb(51) C(51) C(52) 125(4) 1_555 1_555 1_555 1_555 yes N(87) N(86) C(90) C(89) -1.0(8) 1_555 1_555 1_555 1_555 yes N(87) C(88) C(89) C(90) 0.6(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -84.3(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(8) 93.2(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(9) C(10) -168.6(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 174.7(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(8) C(7) -176.0(9) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(9) C(10) 66.6(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 2(1) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) 0(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(9) 39.5(9) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) 1(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 0(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) -2(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 0(2) 1_555 1_555 1_555 1_555 yes C(8) C(3) C(2) C(9) -143.0(7) 1_555 1_555 1_555 1_555 yes C(13) N(12) N(11) C(15) 0.6(8) 1_555 1_555 1_555 1_555 yes C(13) N(12) N(11) B(41) -173.4(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) N(11) B(41) 172.1(7) 1_555 1_555 1_555 1_555 yes C(18) N(17) N(16) C(20) -0.2(8) 1_555 1_555 1_555 1_555 yes C(18) N(17) N(16) B(42) 177.4(6) 1_555 1_555 1_555 1_555 yes C(19) C(20) N(16) B(42) -177.6(7) 1_555 1_555 1_555 1_555 yes C(23) N(22) N(21) C(25) 1.2(7) 1_555 1_555 1_555 1_555 yes C(23) N(22) N(21) B(41) 176.6(6) 1_555 1_555 1_555 1_555 yes C(24) C(25) N(21) B(41) -176.9(7) 1_555 1_555 1_555 1_555 yes C(28) N(27) N(26) C(30) -0.7(7) 1_555 1_555 1_555 1_555 yes C(28) N(27) N(26) B(42) 176.3(6) 1_555 1_555 1_555 1_555 yes C(29) C(30) N(26) B(42) -176.5(7) 1_555 1_555 1_555 1_555 yes C(33) N(32) N(31) C(35) 0.8(8) 1_555 1_555 1_555 1_555 yes C(33) N(32) N(31) B(41) 174.4(6) 1_555 1_555 1_555 1_555 yes C(34) C(35) N(31) B(41) -173.6(8) 1_555 1_555 1_555 1_555 yes C(38) N(37) N(36) C(40) 0.2(7) 1_555 1_555 1_555 1_555 yes C(38) N(37) N(36) B(42) 178.9(6) 1_555 1_555 1_555 1_555 yes C(39) C(40) N(36) B(42) -178.6(7) 1_555 1_555 1_555 1_555 yes C(51) Yb(51) N(62) C(63) -127.9(6) 1_555 1_555 1_555 1_555 yes C(51) Yb(51) N(67) C(68) -37.2(6) 1_555 1_555 1_555 1_555 yes C(51) Yb(51) N(72) C(73) 69.9(6) 1_555 1_555 1_555 1_555 yes C(51) Yb(51) N(77) C(78) 65.8(6) 1_555 1_555 1_555 1_555 yes C(51) Yb(51) N(82) C(83) -39.3(7) 1_555 1_555 1_555 1_555 yes C(51) Yb(51) N(87) C(88) -128.5(6) 1_555 1_555 1_555 1_555 yes C(51) C(52) C(53) C(54) -68.7(9) 1_555 1_555 1_555 1_555 yes C(51) C(52) C(53) C(58) 111.2(8) 1_555 1_555 1_555 1_555 yes C(51) C(52) C(59) C(60) -167.3(9) 1_555 1_555 1_555 1_555 yes C(52) C(53) C(54) C(55) -179.0(8) 1_555 1_555 1_555 1_555 yes C(52) C(53) C(58) C(57) -179.1(10) 1_555 1_555 1_555 1_555 yes C(53) C(52) C(59) C(60) 69(1) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(55) C(56) -2(1) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(57) C(56) -1(2) 1_555 1_555 1_555 1_555 yes C(54) C(53) C(52) C(59) 56(1) 1_555 1_555 1_555 1_555 yes C(54) C(53) C(58) C(57) 0(1) 1_555 1_555 1_555 1_555 yes C(54) C(55) C(56) C(57) 2(2) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(53) C(58) 1(1) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(57) C(58) 0(2) 1_555 1_555 1_555 1_555 yes C(58) C(53) C(52) C(59) -123.6(8) 1_555 1_555 1_555 1_555 yes C(63) N(62) N(61) C(65) 0.3(8) 1_555 1_555 1_555 1_555 yes C(63) N(62) N(61) B(91) 177.5(6) 1_555 1_555 1_555 1_555 yes C(64) C(65) N(61) B(91) -176.5(8) 1_555 1_555 1_555 1_555 yes C(68) N(67) N(66) C(70) 0.2(8) 1_555 1_555 1_555 1_555 yes C(68) N(67) N(66) B(92) -177.0(6) 1_555 1_555 1_555 1_555 yes C(69) C(70) N(66) B(92) 176.1(7) 1_555 1_555 1_555 1_555 yes C(73) N(72) N(71) C(75) -1.4(8) 1_555 1_555 1_555 1_555 yes C(73) N(72) N(71) B(91) 178.9(6) 1_555 1_555 1_555 1_555 yes C(74) C(75) N(71) B(91) -179.2(7) 1_555 1_555 1_555 1_555 yes C(78) N(77) N(76) C(80) -2.2(7) 1_555 1_555 1_555 1_555 yes C(78) N(77) N(76) B(92) -179.2(6) 1_555 1_555 1_555 1_555 yes C(79) C(80) N(76) B(92) 178.0(6) 1_555 1_555 1_555 1_555 yes C(83) N(82) N(81) C(85) 1.9(9) 1_555 1_555 1_555 1_555 yes C(83) N(82) N(81) B(91) -174.8(7) 1_555 1_555 1_555 1_555 yes C(84) C(85) N(81) B(91) 174.6(8) 1_555 1_555 1_555 1_555 yes C(88) N(87) N(86) C(90) 1.3(7) 1_555 1_555 1_555 1_555 yes C(88) N(87) N(86) B(92) 179.2(6) 1_555 1_555 1_555 1_555 yes C(89) C(90) N(86) B(92) -178.6(7) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END