# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1848
 
data_new 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 'Colin D. Abernethy, Charles L.B. Macdonald, Jason A.C. Clyburne' 
 'and Alan H. Cowley' 
 'e-mail cowley@mail.utexas.edu' 
 'submitted to JACS April 2000' 
; 
_chemical_formula_moiety          '[C47 H55 N4][C10 H10 Cl2 Yb]' 
_chemical_formula_structural      '[C47 H55 N4][C10 H10 Cl2 Yb]' 
_chemical_formula_analytical      '[C57 H65 Cl2 N4 Yb]' 
_chemical_formula_sum             'C28.50 H32.50 Cl N2 Yb0.50' 
_chemical_formula_weight          525.04 
_chemical_melting_point           '158-160' 
_chemical_compound_source         'selfmade' 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Yb'  'Yb'  -0.3850   5.5486 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pnna 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 '-x, y-1/2, z-1/2' 
  
_cell_length_a                    16.785(4) 
_cell_length_b                    19.727(6) 
_cell_length_c                    15.847(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5247.3(22) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     n/a 
_cell_measurement_theta_min       n/a 
_cell_measurement_theta_max       n/a 
  
_exptl_crystal_description        parallelepiped 
_exptl_crystal_colour             gold 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       n/a 
_exptl_crystal_density_diffrn     1.329 
_exptl_crystal_density_method     n/a 
_exptl_crystal_F_000              2156 
_exptl_absorpt_coefficient_mu     1.923 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   n/a 
_exptl_absorpt_correction_T_max   n/a 
  
_exptl_special_details 
; 
 'crystals isolated by the slow cooling (to RT) of a hot tolune solution' 
; 
  
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius KAPPA-CCD' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          n/a 
_diffrn_standards_interval_count  n/a 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         n/a 
_diffrn_reflns_number             39722 
_diffrn_reflns_av_R_equivalents   0.0859 
_diffrn_reflns_av_sigmaI/netI     0.0702 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.93 
_diffrn_reflns_theta_max          29.12 
_reflns_number_total              7037 
_reflns_number_observed           4003 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Collect software, Nonius B.V. 1998' 
_computing_cell_refinement        DENZO-SMN 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL-Plus, XP, Siemens, 1994' 
_computing_publication_material   'SHELXTL-Plus, XCIF, Siemens, 1994' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7035 
_refine_ls_number_parameters      410 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1014 
_refine_ls_R_factor_obs           0.0403 
_refine_ls_wR_factor_all          0.0804 
_refine_ls_wR_factor_obs          0.0664 
_refine_ls_goodness_of_fit_all    1.104 
_refine_ls_goodness_of_fit_obs    1.237 
_refine_ls_restrained_S_all       1.105 
_refine_ls_restrained_S_obs       1.237 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_mean         0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Yb1 Yb -0.053825(10) 0.2500 0.7500 0.03598(7) Uani 1 d S . 
Cl1 Cl 0.04890(5) 0.31941(4) 0.66846(5) 0.0444(2) Uani 1 d . . 
C51 C -0.1548(3) 0.2756(2) 0.8723(3) 0.0645(12) Uani 1 d . . 
C52 C -0.0798(3) 0.2971(3) 0.9026(3) 0.0636(14) Uani 1 d . . 
C53 C -0.0537(2) 0.3516(2) 0.8555(2) 0.0541(10) Uani 1 d . . 
C54 C -0.1139(2) 0.3658(2) 0.7959(3) 0.0504(10) Uani 1 d . . 
C55 C -0.1747(2) 0.3197(2) 0.8068(3) 0.0545(11) Uani 1 d . . 
C1 C 0.0473(2) 0.5953(2) 0.7560(2) 0.0304(7) Uani 1 d . . 
N1 N 0.00466(15) 0.55261(13) 0.7094(2) 0.0317(6) Uani 1 d . . 
N2 N 0.10963(14) 0.56148(13) 0.7869(2) 0.0316(6) Uani 1 d . . 
C2 C 0.1062(2) 0.4955(2) 0.7585(2) 0.0430(8) Uani 1 d . . 
C3 C 0.0409(2) 0.4898(2) 0.7110(2) 0.0418(9) Uani 1 d . . 
C31 C 0.1729(2) 0.5905(2) 0.8385(2) 0.0343(7) Uani 1 d . . 
C32 C 0.1675(2) 0.5819(2) 0.9257(2) 0.0410(8) Uani 1 d . . 
C33 C 0.2279(2) 0.6125(2) 0.9736(2) 0.0472(10) Uani 1 d . . 
C34 C 0.2888(2) 0.6497(2) 0.9377(2) 0.0440(9) Uani 1 d . . 
C35 C 0.2914(2) 0.6551(2) 0.8504(2) 0.0402(9) Uani 1 d . . 
C36 C 0.2341(2) 0.6254(2) 0.7988(2) 0.0331(8) Uani 1 d . . 
C37 C 0.1016(3) 0.5424(3) 0.9661(3) 0.0609(13) Uani 1 d . . 
C38 C 0.3506(3) 0.6844(3) 0.9914(3) 0.0624(12) Uani 1 d . . 
C39 C 0.2386(3) 0.6301(3) 0.7041(3) 0.0486(11) Uani 1 d . . 
C21 C -0.0683(2) 0.5685(2) 0.6644(2) 0.0335(7) Uani 1 d . . 
C22 C -0.1400(2) 0.5665(2) 0.7083(2) 0.0367(8) Uani 1 d . . 
C23 C -0.2082(2) 0.5778(2) 0.6610(2) 0.0451(9) Uani 1 d . . 
C24 C -0.2068(2) 0.5916(2) 0.5761(2) 0.0453(9) Uani 1 d . . 
C25 C -0.1335(2) 0.5957(2) 0.5359(2) 0.0425(9) Uani 1 d . . 
C26 C -0.0626(2) 0.5840(2) 0.5789(2) 0.0354(7) Uani 1 d . . 
C27 C -0.1425(3) 0.5550(3) 0.8024(3) 0.0509(11) Uani 1 d . . 
C28 C -0.2828(3) 0.6014(4) 0.5266(4) 0.071(2) Uani 1 d . . 
C29 C 0.0174(2) 0.5908(3) 0.5353(3) 0.0451(9) Uani 1 d . . 
C11 C -0.0457(3) 0.7500 0.7500 0.085(3) Uani 1 d S . 
H11A H -0.1011(3) 0.7500 0.7500 0.102 Uiso 1 calc SR . 
C12 C -0.0014(4) 0.7488(2) 0.6820(3) 0.087(2) Uani 1 d . . 
H12A H -0.0197(4) 0.7479(2) 0.6266(3) 0.105 Uiso 1 calc R . 
C13 C 0.0757(3) 0.7491(2) 0.7066(3) 0.090(2) Uani 1 d . . 
H13A H 0.1202(3) 0.7482(2) 0.6716(3) 0.108 Uiso 1 calc R . 
H1 H 0.0350(16) 0.6349(18) 0.7646(17) 0.029(9) Uiso 1 d . . 
H2 H 0.1407(19) 0.4643(18) 0.7775(19) 0.047(10) Uiso 1 d . . 
H3 H 0.0183(18) 0.4515(17) 0.6798(19) 0.052(10) Uiso 1 d . . 
H271 H -0.1234(21) 0.5957(20) 0.8378(24) 0.078(14) Uiso 1 d . . 
H272 H -0.1927(21) 0.5570(18) 0.8162(21) 0.055(12) Uiso 1 d . . 
H273 H -0.1081(20) 0.5149(19) 0.8212(20) 0.062(12) Uiso 1 d . . 
H281 H -0.2950(22) 0.5648(22) 0.4956(24) 0.070(15) Uiso 1 d . . 
H282 H -0.2777(26) 0.6469(25) 0.4944(25) 0.091(18) Uiso 1 d . . 
H283 H -0.3245(21) 0.6095(19) 0.5577(22) 0.061(13) Uiso 1 d . . 
H291 H 0.0567(22) 0.6162(22) 0.5720(25) 0.088(14) Uiso 1 d . . 
H292 H 0.0108(21) 0.6087(20) 0.4774(24) 0.078(13) Uiso 1 d . . 
H293 H 0.0394(19) 0.5508(19) 0.5339(19) 0.040(11) Uiso 1 d . . 
H23 H -0.2516(16) 0.5751(15) 0.6872(17) 0.031(9) Uiso 1 d . . 
H25 H -0.1305(15) 0.6073(14) 0.4805(17) 0.024(8) Uiso 1 d . . 
H371 H 0.1010(27) 0.4992(25) 0.9489(28) 0.104(20) Uiso 1 d . . 
H372 H 0.0508(23) 0.5596(22) 0.9536(23) 0.069(14) Uiso 1 d . . 
H373 H 0.1034(21) 0.5437(19) 1.0245(24) 0.068(12) Uiso 1 d . . 
H381 H 0.3847(27) 0.7179(26) 0.9641(27) 0.095(17) Uiso 1 d . . 
H382 H 0.3988(28) 0.6553(22) 0.9963(24) 0.089(15) Uiso 1 d . . 
H383 H 0.3319(24) 0.6945(22) 1.0434(27) 0.092(16) Uiso 1 d . . 
H391 H 0.1907(23) 0.6429(21) 0.6814(24) 0.078(14) Uiso 1 d . . 
H392 H 0.2407(22) 0.5855(21) 0.6732(24) 0.076(14) Uiso 1 d . . 
H393 H 0.2784(21) 0.6585(19) 0.6904(21) 0.060(13) Uiso 1 d . . 
H33 H 0.2239(16) 0.6091(14) 1.0298(18) 0.027(8) Uiso 1 d . . 
H35 H 0.3258(15) 0.6790(14) 0.8263(16) 0.016(7) Uiso 1 d . . 
H51 H -0.1930(21) 0.2379(17) 0.8827(22) 0.062(12) Uiso 1 d . . 
H52 H -0.0567(20) 0.2757(21) 0.9427(24) 0.058(12) Uiso 1 d . . 
H53 H -0.0050(19) 0.3784(17) 0.8630(20) 0.057(11) Uiso 1 d . . 
H54 H -0.1084(18) 0.3973(17) 0.7574(18) 0.036(9) Uiso 1 d . . 
H55 H -0.2188(21) 0.3168(20) 0.7789(22) 0.065(13) Uiso 1 d . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Yb1 0.03474(10) 0.03207(12) 0.04114(12) 0.00123(11) 0.000 0.000 
Cl1 0.0495(5) 0.0322(5) 0.0514(5) 0.0029(4) 0.0046(4) -0.0067(4) 
C51 0.062(3) 0.059(3) 0.073(3) 0.003(2) 0.031(3) 0.014(2) 
C52 0.073(3) 0.078(4) 0.040(2) -0.006(2) 0.003(2) 0.036(3) 
C53 0.053(2) 0.050(3) 0.059(3) -0.017(2) -0.001(2) 0.008(2) 
C54 0.053(2) 0.037(3) 0.061(3) -0.001(2) 0.003(2) 0.013(2) 
C55 0.041(2) 0.052(3) 0.070(3) 0.002(2) 0.008(2) 0.011(2) 
C1 0.0337(15) 0.022(2) 0.036(2) 0.001(2) 0.004(2) 0.0035(14) 
N1 0.0359(14) 0.0202(15) 0.0389(14) -0.0015(12) 0.0011(12) 0.0004(13) 
N2 0.0326(14) 0.027(2) 0.0354(13) -0.0021(12) 0.0014(11) 0.0055(12) 
C2 0.047(2) 0.029(2) 0.053(2) 0.002(2) -0.001(2) 0.011(2) 
C3 0.049(2) 0.027(2) 0.050(2) -0.006(2) 0.000(2) 0.001(2) 
C31 0.033(2) 0.033(2) 0.036(2) -0.0029(15) -0.0020(15) 0.0074(15) 
C32 0.044(2) 0.039(2) 0.041(2) 0.000(2) 0.003(2) 0.006(2) 
C33 0.058(2) 0.053(3) 0.031(2) -0.001(2) -0.001(2) 0.006(2) 
C34 0.038(2) 0.051(3) 0.043(2) -0.007(2) -0.004(2) 0.006(2) 
C35 0.032(2) 0.041(2) 0.048(2) 0.004(2) 0.004(2) 0.007(2) 
C36 0.028(2) 0.038(2) 0.033(2) 0.000(2) -0.0022(15) 0.010(2) 
C37 0.071(3) 0.066(4) 0.045(3) 0.008(2) 0.009(2) -0.012(3) 
C38 0.052(3) 0.084(4) 0.051(3) -0.012(3) -0.007(2) -0.007(3) 
C39 0.041(3) 0.063(4) 0.042(3) 0.005(2) -0.002(2) 0.003(2) 
C21 0.034(2) 0.029(2) 0.037(2) -0.0056(15) 0.0005(14) -0.0026(14) 
C22 0.042(2) 0.031(2) 0.037(2) -0.006(2) 0.008(2) -0.003(2) 
C23 0.030(2) 0.053(3) 0.052(2) -0.009(2) 0.008(2) -0.005(2) 
C24 0.033(2) 0.058(3) 0.045(2) -0.016(2) -0.004(2) -0.001(2) 
C25 0.042(2) 0.053(3) 0.032(2) -0.005(2) -0.001(2) 0.002(2) 
C26 0.032(2) 0.033(2) 0.041(2) -0.0043(15) 0.0018(15) -0.0027(15) 
C27 0.044(3) 0.054(3) 0.055(3) -0.002(2) 0.010(2) 0.005(2) 
C28 0.039(2) 0.100(5) 0.073(3) -0.025(4) -0.009(2) 0.008(3) 
C29 0.036(2) 0.054(3) 0.045(2) 0.000(2) 0.005(2) 0.000(2) 
C11 0.045(3) 0.029(3) 0.182(9) 0.007(6) 0.000 0.000 
C12 0.174(5) 0.030(2) 0.058(3) 0.000(3) -0.040(3) -0.001(5) 
C13 0.090(3) 0.022(2) 0.158(5) 0.003(4) 0.084(3) 0.012(4) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Yb1 Cl1 2.5530(9) . ? 
Yb1 Cl1 2.5530(9) 4_556 ? 
Yb1 C54 2.602(4) 4_556 ? 
Yb1 C54 2.602(4) . ? 
Yb1 C53 2.610(4) 4_556 ? 
Yb1 C53 2.610(4) . ? 
Yb1 C55 2.610(4) 4_556 ? 
Yb1 C55 2.610(4) . ? 
Yb1 C51 2.623(4) 4_556 ? 
Yb1 C51 2.623(4) . ? 
Yb1 C52 2.627(4) 4_556 ? 
Yb1 C52 2.627(4) . ? 
C51 C55 1.395(5) . ? 
C51 C52 1.412(6) . ? 
C52 C53 1.381(6) . ? 
C53 C54 1.411(5) . ? 
C54 C55 1.378(5) . ? 
C1 N1 1.330(4) . ? 
C1 N2 1.334(4) . ? 
N1 C3 1.381(4) . ? 
N1 C21 1.451(4) . ? 
N2 C2 1.378(4) . ? 
N2 C31 1.457(4) . ? 
C2 C3 1.335(5) . ? 
C31 C36 1.388(4) . ? 
C31 C32 1.394(4) . ? 
C32 C33 1.404(5) . ? 
C32 C37 1.498(5) . ? 
C33 C34 1.382(5) . ? 
C34 C35 1.388(5) . ? 
C34 C38 1.506(5) . ? 
C35 C36 1.392(4) . ? 
C36 C39 1.506(5) . ? 
C21 C22 1.391(4) . ? 
C21 C26 1.392(4) . ? 
C22 C23 1.387(5) . ? 
C22 C27 1.508(5) . ? 
C23 C24 1.373(5) . ? 
C24 C25 1.388(4) . ? 
C24 C28 1.511(5) . ? 
C25 C26 1.390(4) . ? 
C26 C29 1.517(4) . ? 
C11 C12 1.311(6) . ? 
C11 C12 1.311(6) 4_566 ? 
C12 C13 1.352(7) . ? 
C13 C13 1.378(10) 4_566 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Cl1 Yb1 Cl1 95.03(4) . 4_556 ? 
Cl1 Yb1 C54 126.27(9) . 4_556 ? 
Cl1 Yb1 C54 86.12(10) 4_556 4_556 ? 
Cl1 Yb1 C54 86.12(10) . . ? 
Cl1 Yb1 C54 126.27(9) 4_556 . ? 
C54 Yb1 C54 134.4(2) 4_556 . ? 
Cl1 Yb1 C53 95.02(9) . 4_556 ? 
Cl1 Yb1 C53 84.94(11) 4_556 4_556 ? 
C54 Yb1 C53 31.42(11) 4_556 4_556 ? 
C54 Yb1 C53 148.62(14) . 4_556 ? 
Cl1 Yb1 C53 84.94(11) . . ? 
Cl1 Yb1 C53 95.02(9) 4_556 . ? 
C54 Yb1 C53 148.62(14) 4_556 . ? 
C54 Yb1 C53 31.42(11) . . ? 
C53 Yb1 C53 179.9(2) 4_556 . ? 
Cl1 Yb1 C55 129.26(10) . 4_556 ? 
Cl1 Yb1 C55 114.64(10) 4_556 4_556 ? 
C54 Yb1 C55 30.66(12) 4_556 4_556 ? 
C54 Yb1 C55 104.91(15) . 4_556 ? 
C53 Yb1 C55 51.34(14) 4_556 4_556 ? 
C53 Yb1 C55 128.72(14) . 4_556 ? 
Cl1 Yb1 C55 114.64(10) . . ? 
Cl1 Yb1 C55 129.26(10) 4_556 . ? 
C54 Yb1 C55 104.9(2) 4_556 . ? 
C54 Yb1 C55 30.66(12) . . ? 
C53 Yb1 C55 128.72(14) 4_556 . ? 
C53 Yb1 C55 51.34(14) . . ? 
C55 Yb1 C55 78.0(2) 4_556 . ? 
Cl1 Yb1 C51 99.54(11) . 4_556 ? 
Cl1 Yb1 C51 134.98(11) 4_556 4_556 ? 
C54 Yb1 C51 51.23(14) 4_556 4_556 ? 
C54 Yb1 C51 97.18(14) . 4_556 ? 
C53 Yb1 C51 51.64(15) 4_556 4_556 ? 
C53 Yb1 C51 128.41(14) . 4_556 ? 
C55 Yb1 C51 30.91(12) 4_556 4_556 ? 
C55 Yb1 C51 81.6(2) . 4_556 ? 
Cl1 Yb1 C51 134.98(11) . . ? 
Cl1 Yb1 C51 99.54(11) 4_556 . ? 
C54 Yb1 C51 97.18(15) 4_556 . ? 
C54 Yb1 C51 51.23(14) . . ? 
C53 Yb1 C51 128.41(15) 4_556 . ? 
C53 Yb1 C51 51.64(15) . . ? 
C55 Yb1 C51 81.6(2) 4_556 . ? 
C55 Yb1 C51 30.91(12) . . ? 
C51 Yb1 C51 99.5(2) 4_556 . ? 
Cl1 Yb1 C52 80.54(10) . 4_556 ? 
Cl1 Yb1 C52 112.86(12) 4_556 4_556 ? 
C54 Yb1 C52 50.80(14) 4_556 4_556 ? 
C54 Yb1 C52 120.22(15) . 4_556 ? 
C53 Yb1 C52 30.58(13) 4_556 4_556 ? 
C53 Yb1 C52 149.44(13) . 4_556 ? 
C55 Yb1 C52 50.78(14) 4_556 4_556 ? 
C55 Yb1 C52 112.0(2) . 4_556 ? 
C51 Yb1 C52 31.21(13) 4_556 4_556 ? 
C51 Yb1 C52 129.9(2) . 4_556 ? 
Cl1 Yb1 C52 112.86(12) . . ? 
Cl1 Yb1 C52 80.54(10) 4_556 . ? 
C54 Yb1 C52 120.22(15) 4_556 . ? 
C54 Yb1 C52 50.80(14) . . ? 
C53 Yb1 C52 149.44(13) 4_556 . ? 
C53 Yb1 C52 30.58(13) . . ? 
C55 Yb1 C52 112.0(2) 4_556 . ? 
C55 Yb1 C52 50.78(14) . . ? 
C51 Yb1 C52 129.9(2) 4_556 . ? 
C51 Yb1 C52 31.21(13) . . ? 
C52 Yb1 C52 160.9(2) 4_556 . ? 
C55 C51 C52 106.3(4) . . ? 
C55 C51 Yb1 74.1(2) . . ? 
C52 C51 Yb1 74.6(2) . . ? 
C53 C52 C51 109.3(4) . . ? 
C53 C52 Yb1 74.0(2) . . ? 
C51 C52 Yb1 74.2(2) . . ? 
C52 C53 C54 106.9(4) . . ? 
C52 C53 Yb1 75.4(2) . . ? 
C54 C53 Yb1 74.0(2) . . ? 
C55 C54 C53 108.3(4) . . ? 
C55 C54 Yb1 75.0(2) . . ? 
C53 C54 Yb1 74.6(2) . . ? 
C54 C55 C51 109.1(4) . . ? 
C54 C55 Yb1 74.3(2) . . ? 
C51 C55 Yb1 75.0(2) . . ? 
N1 C1 N2 108.0(3) . . ? 
C1 N1 C3 108.8(3) . . ? 
C1 N1 C21 126.2(3) . . ? 
C3 N1 C21 125.1(3) . . ? 
C1 N2 C2 108.7(3) . . ? 
C1 N2 C31 125.5(3) . . ? 
C2 N2 C31 125.7(3) . . ? 
C3 C2 N2 107.4(3) . . ? 
C2 C3 N1 107.2(3) . . ? 
C36 C31 C32 123.8(3) . . ? 
C36 C31 N2 118.7(3) . . ? 
C32 C31 N2 117.5(3) . . ? 
C31 C32 C33 116.0(3) . . ? 
C31 C32 C37 122.3(3) . . ? 
C33 C32 C37 121.7(3) . . ? 
C34 C33 C32 122.7(3) . . ? 
C33 C34 C35 118.3(3) . . ? 
C33 C34 C38 121.2(4) . . ? 
C35 C34 C38 120.5(4) . . ? 
C34 C35 C36 122.1(3) . . ? 
C31 C36 C35 117.0(3) . . ? 
C31 C36 C39 121.3(3) . . ? 
C35 C36 C39 121.7(4) . . ? 
C22 C21 C26 123.5(3) . . ? 
C22 C21 N1 118.6(3) . . ? 
C26 C21 N1 117.9(3) . . ? 
C23 C22 C21 116.1(3) . . ? 
C23 C22 C27 122.3(4) . . ? 
C21 C22 C27 121.5(4) . . ? 
C24 C23 C22 123.1(3) . . ? 
C23 C24 C25 118.5(3) . . ? 
C23 C24 C28 121.3(4) . . ? 
C25 C24 C28 120.2(4) . . ? 
C24 C25 C26 121.6(3) . . ? 
C25 C26 C21 117.1(3) . . ? 
C25 C26 C29 121.3(3) . . ? 
C21 C26 C29 121.5(3) . . ? 
C12 C11 C12 110.8(6) . 4_566 ? 
C11 C12 C13 107.9(4) . . ? 
C12 C13 C13 106.8(3) . 4_566 ? 
  
_refine_diff_density_max    1.040 
_refine_diff_density_min   -0.670 
_refine_diff_density_rms    0.086