# Copyright The Royal Society of Chemistry, 1998 
# CCDC Number: 186/1237
 
data_joerg2 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C26 H28 Zr' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C26 H28 Zr' 
_chemical_formula_weight          431.70 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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' 
  
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    'P -1' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.857(2) 
_cell_length_b                    13.365(3) 
_cell_length_c                    8.244(2) 
_cell_angle_alpha                 103.48(2) 
_cell_angle_beta                  101.19(2) 
_cell_angle_gamma                 87.95(2) 
_cell_volume                      1036.0(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       32.3 
_cell_measurement_theta_max       38.8 
  
_exptl_crystal_description        fragment 
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_min           0.100 
_exptl_crystal_density_meas       0.000 
_exptl_crystal_density_diffrn     1.384 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              448 
_exptl_absorpt_coefficient_mu     0.538 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Rotating Anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        AFC7R 
_diffrn_measurement_method        'omega/2-theta scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  150 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0.59 
_diffrn_reflns_number             3085 
_diffrn_reflns_av_R_equivalents   0.0274 
_diffrn_reflns_av_sigmaI/netI     0.0353 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          2.59 
_diffrn_reflns_theta_max          23.03 
_reflns_number_total              2888 
_reflns_number_observed           2529 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'MSC/AFC Diffractometer Control' 
_computing_cell_refinement        'MSC/AFC Diffractometer Control' 
_computing_data_reduction         teXsan 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   teXsan 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0310P)^2^+0.2044P] 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      SHELXL 
_refine_ls_extinction_coef        0.0005(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2888 
_refine_ls_number_parameters      329 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0331 
_refine_ls_R_factor_obs           0.0231 
_refine_ls_wR_factor_all          0.0604 
_refine_ls_wR_factor_obs          0.0568 
_refine_ls_goodness_of_fit_all    1.012 
_refine_ls_goodness_of_fit_obs    1.027 
_refine_ls_restrained_S_all       1.012 
_refine_ls_restrained_S_obs       1.027 
_refine_ls_shift/esd_max          -0.001 
_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 
Zr1 Zr 0.20279(2) 0.16452(2) 0.45566(3) 0.02631(11) Uani 1 d . . 
C10 C 0.4254(3) 0.2162(3) 0.4831(4) 0.0424(7) Uani 1 d . . 
H103 H 0.4247(33) 0.2694(26) 0.4217(42) 0.064 Uiso 1 d . . 
H102 H 0.4766(33) 0.1532(26) 0.4339(41) 0.064 Uiso 1 d . . 
H101 H 0.4693(33) 0.2439(25) 0.6048(44) 0.064 Uiso 1 d . . 
C11 C 0.2414(3) 0.0225(2) 0.1994(3) 0.0371(7) Uani 1 d . . 
C12 C 0.1089(3) 0.0073(2) 0.2299(4) 0.0396(7) Uani 1 d . . 
H12 H 0.0784(29) -0.0487(23) 0.2633(37) 0.047 Uiso 1 d . . 
C13 C 0.0251(3) 0.0902(2) 0.1997(4) 0.0433(7) Uani 1 d . . 
H13 H -0.0632(33) 0.0973(23) 0.2100(38) 0.052 Uiso 1 d . . 
C14 C 0.1054(4) 0.1582(3) 0.1518(3) 0.0493(8) Uani 1 d . . 
H14 H 0.0796(33) 0.2192(25) 0.1271(40) 0.059 Uiso 1 d . . 
C15 C 0.2373(3) 0.1162(2) 0.1506(3) 0.0448(8) Uani 1 d . . 
H15 H 0.3097(32) 0.1467(24) 0.1329(39) 0.054 Uiso 1 d . . 
C20 C 0.3604(3) -0.0506(3) 0.2055(4) 0.0514(8) Uani 1 d . . 
H202 H 0.4387(35) -0.0201(26) 0.1976(41) 0.062 Uiso 1 d . . 
H201 H 0.3786(33) -0.0640(25) 0.3195(43) 0.062 Uiso 1 d . . 
C21 C 0.3276(3) -0.1506(2) 0.0738(3) 0.0348(6) Uani 1 d . . 
C22 C 0.2709(3) -0.2337(2) 0.1116(4) 0.0426(7) Uani 1 d . . 
H22 H 0.2592(29) -0.2251(23) 0.2277(39) 0.051 Uiso 1 d . . 
C23 C 0.2364(3) -0.3235(2) -0.0109(4) 0.0447(7) Uani 1 d . . 
H23 H 0.2036(31) -0.3794(25) 0.0160(38) 0.054 Uiso 1 d . . 
C24 C 0.2581(3) -0.3311(2) -0.1728(4) 0.0436(7) Uani 1 d . . 
H24 H 0.2337(30) -0.3935(24) -0.2528(39) 0.052 Uiso 1 d . . 
C25 C 0.3142(3) -0.2504(2) -0.2122(4) 0.0429(7) Uani 1 d . . 
H25 H 0.3303(30) -0.2539(23) -0.3188(39) 0.052 Uiso 1 d . . 
C26 C 0.3490(3) -0.1603(2) -0.0901(4) 0.0390(7) Uani 1 d . . 
H26 H 0.3850(29) -0.1055(23) -0.1178(36) 0.047 Uiso 1 d . . 
C30 C 0.2451(4) 0.0410(2) 0.6087(4) 0.0460(7) Uani 1 d . . 
H303 H 0.2888(35) 0.0677(27) 0.7181(47) 0.069 Uiso 1 d . . 
H302 H 0.3077(35) -0.0139(27) 0.5610(42) 0.069 Uiso 1 d . . 
H301 H 0.1672(37) 0.0049(27) 0.6013(44) 0.069 Uiso 1 d . . 
C31 C 0.2030(3) 0.3022(2) 0.7343(3) 0.0303(6) Uani 1 d . . 
C32 C 0.0870(3) 0.2379(2) 0.7080(3) 0.0375(7) Uani 1 d . . 
H32 H 0.0740(29) 0.1940(22) 0.7798(36) 0.045 Uiso 1 d . . 
C33 C -0.0029(3) 0.2487(2) 0.5591(4) 0.0424(7) Uani 1 d . . 
H33 H -0.0839(32) 0.2122(23) 0.5169(37) 0.051 Uiso 1 d . . 
C34 C 0.0556(3) 0.3201(2) 0.4932(4) 0.0428(7) Uani 1 d . . 
H34 H 0.0201(30) 0.3425(23) 0.3992(39) 0.051 Uiso 1 d . . 
C35 C 0.1821(3) 0.3533(2) 0.6002(3) 0.0360(6) Uani 1 d . . 
H35 H 0.2426(29) 0.3985(23) 0.5896(35) 0.043 Uiso 1 d . . 
C40 C 0.3202(3) 0.3196(2) 0.8840(4) 0.0387(7) Uani 1 d . . 
H402 H 0.3449(30) 0.2593(24) 0.9142(36) 0.046 Uiso 1 d . . 
H401 H 0.4002(31) 0.3436(22) 0.8525(36) 0.046 Uiso 1 d . . 
C41 C 0.2910(3) 0.3971(2) 1.0398(3) 0.0313(6) Uani 1 d . . 
C42 C 0.4007(3) 0.4497(2) 1.1569(4) 0.0419(7) Uani 1 d . . 
H42 H 0.4896(32) 0.4362(23) 1.1349(37) 0.050 Uiso 1 d . . 
C43 C 0.3781(4) 0.5201(2) 1.3011(4) 0.0494(8) Uani 1 d . . 
H43 H 0.4581(33) 0.5509(24) 1.3718(41) 0.059 Uiso 1 d . . 
C44 C 0.2469(4) 0.5394(2) 1.3312(4) 0.0478(8) Uani 1 d . . 
H44 H 0.2305(31) 0.5892(24) 1.4291(40) 0.057 Uiso 1 d . . 
C45 C 0.1369(3) 0.4881(2) 1.2173(4) 0.0432(7) Uani 1 d . . 
H45 H 0.0499(32) 0.5018(23) 1.2348(38) 0.052 Uiso 1 d . . 
C46 C 0.1586(3) 0.4176(2) 1.0719(3) 0.0359(6) Uani 1 d . . 
H46 H 0.0809(29) 0.3854(21) 0.9946(36) 0.043 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 
Zr1 0.0295(2) 0.0254(2) 0.0230(2) 0.00331(10) 0.00510(10) -0.00156(10) 
C10 0.038(2) 0.044(2) 0.043(2) -0.0008(14) 0.0120(14) -0.0054(14) 
C11 0.036(2) 0.036(2) 0.0295(15) -0.0083(12) 0.0015(12) -0.0023(12) 
C12 0.037(2) 0.035(2) 0.038(2) -0.0042(13) -0.0008(13) -0.0066(13) 
C13 0.034(2) 0.051(2) 0.033(2) -0.0071(14) -0.0026(13) 0.0064(14) 
C14 0.075(2) 0.045(2) 0.0226(15) 0.0033(13) 0.0023(15) 0.014(2) 
C15 0.063(2) 0.047(2) 0.0237(14) -0.0014(13) 0.0156(14) -0.007(2) 
C20 0.038(2) 0.049(2) 0.052(2) -0.010(2) 0.001(2) 0.0014(14) 
C21 0.0256(14) 0.040(2) 0.035(2) 0.0029(12) 0.0032(11) 0.0071(12) 
C22 0.044(2) 0.054(2) 0.033(2) 0.0136(14) 0.0131(13) 0.0118(14) 
C23 0.042(2) 0.038(2) 0.057(2) 0.018(2) 0.0078(14) 0.0007(13) 
C24 0.040(2) 0.036(2) 0.047(2) -0.0031(14) 0.0038(14) 0.0054(13) 
C25 0.043(2) 0.055(2) 0.028(2) 0.0025(14) 0.0107(13) 0.0095(14) 
C26 0.034(2) 0.042(2) 0.046(2) 0.0158(14) 0.0121(13) 0.0002(13) 
C30 0.055(2) 0.042(2) 0.047(2) 0.017(2) 0.016(2) 0.007(2) 
C31 0.0349(14) 0.0293(14) 0.0242(13) -0.0002(11) 0.0077(11) 0.0020(11) 
C32 0.042(2) 0.038(2) 0.032(2) -0.0006(12) 0.0149(13) -0.0076(13) 
C33 0.0297(15) 0.053(2) 0.035(2) -0.0075(14) 0.0058(13) -0.0022(13) 
C34 0.048(2) 0.047(2) 0.030(2) 0.0054(13) 0.0055(14) 0.0191(14) 
C35 0.046(2) 0.0262(14) 0.036(2) 0.0031(12) 0.0144(13) 0.0036(12) 
C40 0.040(2) 0.038(2) 0.034(2) 0.0009(13) 0.0046(13) 0.0028(13) 
C41 0.038(2) 0.0282(14) 0.0251(13) 0.0060(11) 0.0007(11) 0.0010(11) 
C42 0.039(2) 0.042(2) 0.038(2) 0.0045(13) -0.0019(13) 0.0021(13) 
C43 0.056(2) 0.044(2) 0.036(2) 0.0014(14) -0.0122(15) -0.001(2) 
C44 0.076(2) 0.038(2) 0.026(2) 0.0024(13) 0.010(2) 0.010(2) 
C45 0.051(2) 0.046(2) 0.038(2) 0.0097(14) 0.0200(15) 0.0042(15) 
C46 0.040(2) 0.035(2) 0.0306(15) 0.0036(12) 0.0052(12) -0.0052(12) 
  
_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 
Zr1 C10 2.277(3) . ? 
Zr1 C30 2.283(3) . ? 
Zr1 C33 2.483(3) . ? 
Zr1 C14 2.485(3) . ? 
Zr1 C34 2.487(3) . ? 
Zr1 C13 2.494(3) . ? 
Zr1 C12 2.526(3) . ? 
Zr1 C15 2.533(3) . ? 
Zr1 C35 2.546(3) . ? 
Zr1 C32 2.546(3) . ? 
Zr1 C11 2.570(3) . ? 
Zr1 C31 2.587(2) . ? 
C11 C15 1.399(4) . ? 
C11 C12 1.407(4) . ? 
C11 C20 1.500(4) . ? 
C12 C13 1.399(4) . ? 
C13 C14 1.395(5) . ? 
C14 C15 1.398(5) . ? 
C20 C21 1.512(4) . ? 
C21 C26 1.384(4) . ? 
C21 C22 1.384(4) . ? 
C22 C23 1.381(4) . ? 
C23 C24 1.373(4) . ? 
C24 C25 1.360(4) . ? 
C25 C26 1.383(4) . ? 
C31 C32 1.408(4) . ? 
C31 C35 1.409(4) . ? 
C31 C40 1.497(4) . ? 
C32 C33 1.402(4) . ? 
C33 C34 1.393(4) . ? 
C34 C35 1.400(4) . ? 
C40 C41 1.519(4) . ? 
C41 C46 1.387(4) . ? 
C41 C42 1.388(4) . ? 
C42 C43 1.384(4) . ? 
C43 C44 1.368(5) . ? 
C44 C45 1.373(4) . ? 
C45 C46 1.388(4) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C10 Zr1 C30 98.08(13) . . ? 
C10 Zr1 C33 133.77(11) . . ? 
C30 Zr1 C33 100.85(12) . . ? 
C10 Zr1 C14 102.71(12) . . ? 
C30 Zr1 C14 132.99(12) . . ? 
C33 Zr1 C14 94.37(11) . . ? 
C10 Zr1 C34 108.30(11) . . ? 
C30 Zr1 C34 130.59(11) . . ? 
C33 Zr1 C34 32.56(10) . . ? 
C14 Zr1 C34 81.18(10) . . ? 
C10 Zr1 C13 131.45(11) . . ? 
C30 Zr1 C13 106.19(12) . . ? 
C33 Zr1 C13 82.14(10) . . ? 
C14 Zr1 C13 32.54(11) . . ? 
C34 Zr1 C13 86.75(10) . . ? 
C10 Zr1 C12 119.66(10) . . ? 
C30 Zr1 C12 79.65(12) . . ? 
C33 Zr1 C12 105.09(10) . . ? 
C14 Zr1 C12 53.40(11) . . ? 
C34 Zr1 C12 118.28(10) . . ? 
C13 Zr1 C12 32.35(10) . . ? 
C10 Zr1 C15 78.17(11) . . ? 
C30 Zr1 C15 117.31(11) . . ? 
C33 Zr1 C15 126.68(10) . . ? 
C14 Zr1 C15 32.34(10) . . ? 
C34 Zr1 C15 108.69(10) . . ? 
C13 Zr1 C15 53.40(10) . . ? 
C12 Zr1 C15 52.69(10) . . ? 
C10 Zr1 C35 80.72(11) . . ? 
C30 Zr1 C35 121.39(11) . . ? 
C33 Zr1 C35 53.44(10) . . ? 
C14 Zr1 C35 103.42(10) . . ? 
C34 Zr1 C35 32.28(9) . . ? 
C13 Zr1 C35 117.93(10) . . ? 
C12 Zr1 C35 150.16(10) . . ? 
C15 Zr1 C35 119.54(10) . . ? 
C10 Zr1 C32 115.87(10) . . ? 
C30 Zr1 C32 77.72(11) . . ? 
C33 Zr1 C32 32.34(9) . . ? 
C14 Zr1 C32 126.70(10) . . ? 
C34 Zr1 C32 53.36(10) . . ? 
C13 Zr1 C32 110.10(10) . . ? 
C12 Zr1 C32 122.09(9) . . ? 
C15 Zr1 C32 159.00(10) . . ? 
C35 Zr1 C32 52.73(9) . . ? 
C10 Zr1 C11 87.75(10) . . ? 
C30 Zr1 C11 86.10(11) . . ? 
C33 Zr1 C11 135.10(9) . . ? 
C14 Zr1 C11 53.57(10) . . ? 
C34 Zr1 C11 134.56(9) . . ? 
C13 Zr1 C11 53.67(9) . . ? 
C12 Zr1 C11 32.04(9) . . ? 
C15 Zr1 C11 31.81(10) . . ? 
C35 Zr1 C11 151.29(9) . . ? 
C32 Zr1 C11 152.79(9) . . ? 
C10 Zr1 C31 85.18(10) . . ? 
C30 Zr1 C31 89.56(11) . . ? 
C33 Zr1 C31 53.42(9) . . ? 
C14 Zr1 C31 133.51(9) . . ? 
C34 Zr1 C31 53.35(9) . . ? 
C13 Zr1 C31 135.17(9) . . ? 
C12 Zr1 C31 153.90(9) . . ? 
C15 Zr1 C31 149.90(9) . . ? 
C35 Zr1 C31 31.84(8) . . ? 
C32 Zr1 C31 31.82(8) . . ? 
C11 Zr1 C31 171.11(8) . . ? 
C15 C11 C12 106.3(3) . . ? 
C15 C11 C20 126.7(3) . . ? 
C12 C11 C20 126.9(3) . . ? 
C15 C11 Zr1 72.64(15) . . ? 
C12 C11 Zr1 72.3(2) . . ? 
C20 C11 Zr1 123.4(2) . . ? 
C13 C12 C11 109.2(3) . . ? 
C13 C12 Zr1 72.6(2) . . ? 
C11 C12 Zr1 75.7(2) . . ? 
C14 C13 C12 107.4(3) . . ? 
C14 C13 Zr1 73.4(2) . . ? 
C12 C13 Zr1 75.1(2) . . ? 
C13 C14 C15 107.9(3) . . ? 
C13 C14 Zr1 74.1(2) . . ? 
C15 C14 Zr1 75.7(2) . . ? 
C14 C15 C11 109.2(3) . . ? 
C14 C15 Zr1 72.0(2) . . ? 
C11 C15 Zr1 75.5(2) . . ? 
C11 C20 C21 111.9(2) . . ? 
C26 C21 C22 118.1(3) . . ? 
C26 C21 C20 120.7(3) . . ? 
C22 C21 C20 121.2(3) . . ? 
C23 C22 C21 121.0(3) . . ? 
C24 C23 C22 119.9(3) . . ? 
C25 C24 C23 120.0(3) . . ? 
C24 C25 C26 120.4(3) . . ? 
C25 C26 C21 120.7(3) . . ? 
C32 C31 C35 106.8(2) . . ? 
C32 C31 C40 126.4(3) . . ? 
C35 C31 C40 126.6(3) . . ? 
C32 C31 Zr1 72.47(14) . . ? 
C35 C31 Zr1 72.45(14) . . ? 
C40 C31 Zr1 124.1(2) . . ? 
C33 C32 C31 108.6(3) . . ? 
C33 C32 Zr1 71.4(2) . . ? 
C31 C32 Zr1 75.71(15) . . ? 
C34 C33 C32 108.0(3) . . ? 
C34 C33 Zr1 73.9(2) . . ? 
C32 C33 Zr1 76.3(2) . . ? 
C33 C34 C35 108.1(3) . . ? 
C33 C34 Zr1 73.6(2) . . ? 
C35 C34 Zr1 76.2(2) . . ? 
C34 C35 C31 108.5(3) . . ? 
C34 C35 Zr1 71.5(2) . . ? 
C31 C35 Zr1 75.70(15) . . ? 
C31 C40 C41 114.6(2) . . ? 
C46 C41 C42 117.9(2) . . ? 
C46 C41 C40 122.8(2) . . ? 
C42 C41 C40 119.3(2) . . ? 
C43 C42 C41 120.8(3) . . ? 
C44 C43 C42 120.6(3) . . ? 
C43 C44 C45 119.6(3) . . ? 
C44 C45 C46 120.3(3) . . ? 
C41 C46 C45 120.8(3) . . ? 
  
_refine_diff_density_max    0.249 
_refine_diff_density_min   -0.379 
_refine_diff_density_rms    0.046