# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008



data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Geoffrey Coates'
'Gregory Domski'
'Joseph B. Edson'
'Ivan Keresztes'
'Emil Lobkovsky'

_publ_contact_author_name        'Geoffrey Coates'
_publ_contact_author_email       GC39@CORNELL.EDU

_publ_section_title              
;
Living and isoselective propylene polymerization by a
pyridylamidohafnium catalyst generated via intramolecular insertion of a
ligand-appended alkene
;

# Attachment 'gd10.cif'

data_gd10
_database_code_depnum_ccdc_archive 'CCDC 693767'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H44 Hf N2'
_chemical_formula_sum            'C35 H44 Hf N2'
_chemical_formula_weight         671.21

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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.2668(9)
_cell_length_b                   10.4810(5)
_cell_length_c                   14.6117(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3103.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2108
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      21.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'X8 APEX II'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17243
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.32
_reflns_number_total             6188
_reflns_number_gt                4326
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(15)
_refine_ls_number_reflns         6188
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 1.107370(10) 0.81252(2) 0.43694(4) 0.02357(6) Uani 1 1 d . . .
N1 N 1.2174(3) 0.7821(5) 0.4081(3) 0.0281(15) Uani 1 1 d . . .
N2 N 1.1498(3) 0.7290(5) 0.5494(4) 0.0259(14) Uani 1 1 d . . .
C1 C 1.1462(5) 1.2536(7) 0.3735(7) 0.059(3) Uani 1 1 d . . .
H1A H 1.1229 1.3301 0.3920 0.088 Uiso 1 1 calc R . .
H1B H 1.1436 1.2444 0.3075 0.088 Uiso 1 1 calc R . .
H1C H 1.1921 1.2599 0.3918 0.088 Uiso 1 1 calc R . .
C2 C 1.1139(3) 1.1341(7) 0.4206(9) 0.058(3) Uani 1 1 d . . .
H2A H 1.1151 1.1456 0.4872 0.070 Uiso 1 1 calc R . .
H2B H 1.0675 1.1283 0.4020 0.070 Uiso 1 1 calc R . .
C3 C 1.1482(4) 1.0125(7) 0.3965(5) 0.039(2) Uani 1 1 d . . .
H3A H 1.1949 1.0184 0.4155 0.047 Uiso 1 1 calc R . .
C4 C 1.1451(3) 0.9674(6) 0.3004(5) 0.0298(18) Uani 1 1 d . . .
C5 C 1.0914(4) 0.9989(8) 0.2404(6) 0.043(2) Uani 1 1 d . . .
H5A H 1.0598 1.0584 0.2602 0.051 Uiso 1 1 calc R . .
C6 C 1.0848(4) 0.9473(8) 0.1583(6) 0.044(2) Uani 1 1 d . . .
H6A H 1.0491 0.9725 0.1215 0.053 Uiso 1 1 calc R . .
C7 C 1.1300(4) 0.8545(7) 0.1234(6) 0.0341(19) Uani 1 1 d . . .
C8 C 1.1226(4) 0.7989(8) 0.0368(6) 0.048(2) Uani 1 1 d . . .
H8A H 1.0867 0.8232 0.0000 0.058 Uiso 1 1 calc R . .
C9 C 1.1654(5) 0.7117(9) 0.0052(6) 0.067(3) Uani 1 1 d . . .
H9A H 1.1600 0.6760 -0.0533 0.080 Uiso 1 1 calc R . .
C10 C 1.2181(4) 0.6750(8) 0.0611(6) 0.050(2) Uani 1 1 d . . .
H10A H 1.2479 0.6130 0.0400 0.060 Uiso 1 1 calc R . .
C11 C 1.2269(4) 0.7276(7) 0.1454(5) 0.041(2) Uani 1 1 d . . .
H11A H 1.2626 0.7005 0.1815 0.050 Uiso 1 1 calc R . .
C12 C 1.1846(3) 0.8198(6) 0.1794(4) 0.0262(16) Uani 1 1 d . . .
C13 C 1.1900(3) 0.8797(6) 0.2670(5) 0.0254(16) Uani 1 1 d . . .
C14 C 1.2422(3) 0.8345(6) 0.3314(5) 0.0266(17) Uani 1 1 d . . .
C15 C 1.3104(3) 0.8447(7) 0.3188(5) 0.038(2) Uani 1 1 d . . .
H15A H 1.3283 0.8852 0.2670 0.046 Uiso 1 1 calc R . .
C16 C 1.3500(4) 0.7928(9) 0.3857(6) 0.054(3) Uani 1 1 d . . .
H16A H 1.3961 0.7944 0.3782 0.065 Uiso 1 1 calc R . .
C17 C 1.3236(3) 0.7387(8) 0.4631(5) 0.040(2) Uani 1 1 d . . .
H17A H 1.3515 0.7053 0.5086 0.048 Uiso 1 1 calc R . .
C18 C 1.2556(3) 0.7339(7) 0.4737(5) 0.0352(19) Uani 1 1 d . . .
C19 C 1.2178(3) 0.6741(7) 0.5517(5) 0.0319(18) Uani 1 1 d . . .
C20 C 1.2153(4) 0.5273(7) 0.5309(6) 0.049(2) Uani 1 1 d . . .
H20A H 1.1918 0.5131 0.4740 0.073 Uiso 1 1 calc R . .
H20B H 1.1926 0.4838 0.5803 0.073 Uiso 1 1 calc R . .
H20C H 1.2598 0.4944 0.5256 0.073 Uiso 1 1 calc R . .
C21 C 1.2547(4) 0.6928(8) 0.6411(5) 0.047(2) Uani 1 1 d . . .
H21A H 1.2568 0.7831 0.6554 0.071 Uiso 1 1 calc R . .
H21B H 1.2991 0.6593 0.6352 0.071 Uiso 1 1 calc R . .
H21C H 1.2318 0.6481 0.6898 0.071 Uiso 1 1 calc R . .
C22 C 1.1100(3) 0.7114(7) 0.6327(5) 0.0287(17) Uani 1 1 d . . .
C23 C 1.0656(3) 0.6078(7) 0.6431(5) 0.0301(18) Uani 1 1 d . . .
C24 C 1.0291(4) 0.5948(7) 0.7226(6) 0.044(2) Uani 1 1 d . . .
H24A H 1.0010 0.5243 0.7298 0.052 Uiso 1 1 calc R . .
C25 C 1.0337(4) 0.6828(8) 0.7901(6) 0.046(2) Uani 1 1 d . . .
H25A H 1.0095 0.6716 0.8444 0.055 Uiso 1 1 calc R . .
C26 C 1.0738(4) 0.7898(7) 0.7801(5) 0.036(2) Uani 1 1 d . . .
H26A H 1.0743 0.8520 0.8264 0.044 Uiso 1 1 calc R . .
C27 C 1.1129(3) 0.8062(6) 0.7031(5) 0.0263(16) Uani 1 1 d . . .
C28 C 1.0510(3) 0.5124(7) 0.5663(5) 0.0355(19) Uani 1 1 d . . .
H28A H 1.0814 0.5300 0.5149 0.043 Uiso 1 1 calc R . .
C29 C 1.0616(4) 0.3733(7) 0.5976(7) 0.055(3) Uani 1 1 d . . .
H29A H 1.1066 0.3630 0.6193 0.083 Uiso 1 1 calc R . .
H29B H 1.0539 0.3161 0.5466 0.083 Uiso 1 1 calc R . .
H29C H 1.0311 0.3534 0.6467 0.083 Uiso 1 1 calc R . .
C30 C 0.9800(4) 0.5313(8) 0.5323(6) 0.052(3) Uani 1 1 d . . .
H30A H 0.9740 0.6191 0.5130 0.078 Uiso 1 1 calc R . .
H30B H 0.9493 0.5119 0.5813 0.078 Uiso 1 1 calc R . .
H30C H 0.9717 0.4749 0.4809 0.078 Uiso 1 1 calc R . .
C31 C 1.1525(3) 0.9290(6) 0.6962(5) 0.0302(17) Uani 1 1 d . . .
H31A H 1.1815 0.9226 0.6419 0.036 Uiso 1 1 calc R . .
C32 C 1.1069(4) 1.0418(7) 0.6826(6) 0.043(2) Uani 1 1 d . . .
H32A H 1.0794 1.0273 0.6292 0.065 Uiso 1 1 calc R . .
H32B H 1.1329 1.1185 0.6736 0.065 Uiso 1 1 calc R . .
H32C H 1.0791 1.0520 0.7362 0.065 Uiso 1 1 calc R . .
C33 C 1.1965(4) 0.9513(8) 0.7810(6) 0.050(2) Uani 1 1 d . . .
H33A H 1.2206 1.0306 0.7737 0.074 Uiso 1 1 calc R . .
H33B H 1.2274 0.8812 0.7872 0.074 Uiso 1 1 calc R . .
H33D H 1.1691 0.9563 0.8353 0.074 Uiso 1 1 calc R . .
C34 C 1.0063(3) 0.8865(7) 0.4755(5) 0.041(2) Uani 1 1 d . . .
H34A H 0.9886 0.8356 0.5252 0.062 Uiso 1 1 calc R . .
H34D H 0.9772 0.8810 0.4230 0.062 Uiso 1 1 calc R . .
H34B H 1.0099 0.9748 0.4949 0.062 Uiso 1 1 calc R . .
C35 C 1.0796(4) 0.6641(7) 0.3338(5) 0.037(2) Uani 1 1 d . . .
H35D H 1.0629 0.5891 0.3650 0.056 Uiso 1 1 calc R . .
H35A H 1.1182 0.6410 0.2980 0.056 Uiso 1 1 calc R . .
H35B H 1.0458 0.6977 0.2935 0.056 Uiso 1 1 calc R . .

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
Hf1 0.02447(10) 0.02378(11) 0.02246(10) 0.0001(3) -0.0025(3) 0.00304(10)
N1 0.040(3) 0.021(3) 0.023(3) -0.003(2) -0.002(2) -0.003(2)
N2 0.031(3) 0.023(3) 0.024(3) 0.004(2) 0.008(2) 0.005(2)
C1 0.079(6) 0.041(5) 0.056(6) 0.000(5) 0.008(5) -0.005(5)
C2 0.068(5) 0.033(4) 0.074(9) 0.011(6) 0.022(6) 0.000(4)
C3 0.038(4) 0.038(4) 0.041(5) 0.009(3) 0.015(3) 0.004(4)
C4 0.032(4) 0.026(4) 0.031(4) 0.014(3) 0.007(3) 0.004(3)
C5 0.033(4) 0.041(5) 0.054(6) 0.005(4) 0.004(4) 0.012(4)
C6 0.042(4) 0.047(5) 0.044(5) 0.020(4) -0.009(4) 0.006(4)
C7 0.032(4) 0.030(4) 0.040(5) 0.005(4) 0.000(3) -0.004(3)
C8 0.046(5) 0.066(6) 0.033(5) 0.005(4) -0.009(4) -0.009(4)
C9 0.075(6) 0.089(8) 0.036(5) -0.016(5) 0.005(5) -0.016(6)
C10 0.062(5) 0.050(5) 0.038(5) -0.016(4) 0.018(4) 0.001(4)
C11 0.055(5) 0.034(4) 0.035(5) 0.004(4) 0.013(4) 0.013(4)
C12 0.036(3) 0.020(3) 0.023(3) 0.007(3) -0.004(3) -0.007(3)
C13 0.025(3) 0.026(4) 0.025(4) 0.010(3) 0.005(3) 0.001(3)
C14 0.019(3) 0.034(4) 0.027(4) -0.001(3) -0.002(3) -0.001(3)
C15 0.028(4) 0.057(5) 0.029(4) -0.005(4) 0.004(3) -0.003(4)
C16 0.026(4) 0.093(7) 0.043(5) -0.005(5) 0.001(4) -0.001(5)
C17 0.028(4) 0.059(5) 0.031(5) 0.001(3) -0.005(3) 0.008(4)
C18 0.033(4) 0.032(4) 0.041(4) -0.007(3) -0.007(3) 0.009(3)
C19 0.028(3) 0.039(4) 0.028(4) 0.009(3) -0.013(3) 0.009(3)
C20 0.047(4) 0.030(4) 0.070(7) 0.012(4) 0.007(4) 0.016(4)
C21 0.043(4) 0.061(6) 0.037(5) 0.001(4) -0.010(4) 0.020(4)
C22 0.033(3) 0.035(4) 0.019(3) 0.009(3) -0.001(3) 0.004(3)
C23 0.037(4) 0.031(4) 0.023(4) 0.005(3) 0.003(3) -0.006(3)
C24 0.050(4) 0.040(5) 0.041(5) 0.000(4) 0.015(4) -0.004(4)
C25 0.052(5) 0.050(5) 0.036(5) 0.007(4) 0.016(4) -0.006(4)
C26 0.052(4) 0.038(5) 0.019(4) -0.005(3) 0.009(3) 0.009(4)
C27 0.034(4) 0.023(4) 0.022(3) 0.009(3) -0.003(3) -0.004(3)
C28 0.036(4) 0.036(4) 0.035(4) -0.003(4) 0.004(3) -0.003(3)
C29 0.079(6) 0.021(4) 0.067(7) 0.002(4) 0.000(5) -0.012(4)
C30 0.054(5) 0.044(5) 0.058(6) -0.011(4) -0.002(4) -0.002(4)
C31 0.032(4) 0.027(4) 0.031(4) 0.003(3) -0.004(3) -0.009(3)
C32 0.048(4) 0.031(5) 0.050(5) 0.003(4) -0.020(4) -0.009(4)
C33 0.063(5) 0.033(5) 0.053(5) -0.001(4) -0.027(4) -0.005(4)
C34 0.037(4) 0.042(5) 0.045(5) -0.009(4) 0.003(3) 0.009(4)
C35 0.036(4) 0.045(5) 0.031(4) -0.002(4) 0.006(3) -0.002(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
Hf1 N2 2.050(6) . ?
Hf1 C35 2.238(8) . ?
Hf1 C34 2.261(6) . ?
Hf1 N1 2.292(5) . ?
Hf1 C3 2.329(7) . ?
Hf1 C4 2.684(7) . ?
N1 C18 1.332(8) . ?
N1 C14 1.346(8) . ?
N2 C22 1.472(8) . ?
N2 C19 1.495(8) . ?
C1 C2 1.572(11) . ?
C2 C3 1.494(10) . ?
C3 C4 1.483(10) . ?
C4 C13 1.383(9) . ?
C4 C5 1.436(10) . ?
C5 C6 1.323(12) . ?
C6 C7 1.430(11) . ?
C7 C8 1.401(12) . ?
C7 C12 1.422(10) . ?
C8 C9 1.343(12) . ?
C9 C10 1.398(12) . ?
C10 C11 1.362(11) . ?
C11 C12 1.384(10) . ?
C12 C13 1.431(9) . ?
C13 C14 1.492(9) . ?
C14 C15 1.398(9) . ?
C15 C16 1.378(11) . ?
C16 C17 1.373(11) . ?
C17 C18 1.389(10) . ?
C18 C19 1.508(10) . ?
C19 C21 1.517(10) . ?
C19 C20 1.569(10) . ?
C22 C23 1.419(9) . ?
C22 C27 1.431(10) . ?
C23 C24 1.383(10) . ?
C23 C28 1.532(10) . ?
C24 C25 1.353(11) . ?
C25 C26 1.392(10) . ?
C26 C27 1.386(10) . ?
C27 C31 1.520(9) . ?
C28 C29 1.543(10) . ?
C28 C30 1.536(10) . ?
C31 C32 1.514(10) . ?
C31 C33 1.544(10) . ?

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
N2 Hf1 C35 110.4(3) . . ?
N2 Hf1 C34 109.0(2) . . ?
C35 Hf1 C34 100.3(3) . . ?
N2 Hf1 N1 71.35(19) . . ?
C35 Hf1 N1 91.4(2) . . ?
C34 Hf1 N1 167.1(2) . . ?
N2 Hf1 C3 116.0(2) . . ?
C35 Hf1 C3 122.9(3) . . ?
C34 Hf1 C3 94.4(3) . . ?
N1 Hf1 C3 74.5(2) . . ?
N2 Hf1 C4 137.3(2) . . ?
C35 Hf1 C4 89.5(3) . . ?
C34 Hf1 C4 103.6(2) . . ?
N1 Hf1 C4 70.74(19) . . ?
C3 Hf1 C4 33.5(2) . . ?
C18 N1 C14 122.5(6) . . ?
C18 N1 Hf1 119.1(4) . . ?
C14 N1 Hf1 117.4(4) . . ?
C22 N2 C19 116.1(5) . . ?
C22 N2 Hf1 119.1(4) . . ?
C19 N2 Hf1 124.7(4) . . ?
C3 C2 C1 112.5(7) . . ?
C4 C3 C2 118.4(8) . . ?
C4 C3 Hf1 86.5(4) . . ?
C2 C3 Hf1 122.9(5) . . ?
C13 C4 C5 115.9(7) . . ?
C13 C4 C3 121.2(6) . . ?
C5 C4 C3 122.4(6) . . ?
C13 C4 Hf1 92.7(4) . . ?
C5 C4 Hf1 112.1(5) . . ?
C3 C4 Hf1 60.0(4) . . ?
C6 C5 C4 122.4(7) . . ?
C5 C6 C7 122.5(7) . . ?
C8 C7 C12 119.7(7) . . ?
C8 C7 C6 122.4(7) . . ?
C12 C7 C6 117.9(7) . . ?
C9 C8 C7 121.6(8) . . ?
C8 C9 C10 118.7(8) . . ?
C11 C10 C9 121.1(8) . . ?
C10 C11 C12 121.7(8) . . ?
C11 C12 C7 117.0(7) . . ?
C11 C12 C13 125.4(6) . . ?
C7 C12 C13 117.6(6) . . ?
C4 C13 C12 123.8(6) . . ?
C4 C13 C14 117.1(6) . . ?
C12 C13 C14 118.7(6) . . ?
N1 C14 C15 120.7(6) . . ?
N1 C14 C13 112.9(5) . . ?
C15 C14 C13 126.4(6) . . ?
C16 C15 C14 116.9(7) . . ?
C17 C16 C15 121.4(7) . . ?
C16 C17 C18 119.6(7) . . ?
N1 C18 C17 118.9(7) . . ?
N1 C18 C19 114.0(6) . . ?
C17 C18 C19 127.1(7) . . ?
N2 C19 C18 106.9(5) . . ?
N2 C19 C21 115.1(6) . . ?
C18 C19 C21 110.3(6) . . ?
N2 C19 C20 110.0(5) . . ?
C18 C19 C20 106.1(6) . . ?
C21 C19 C20 108.0(6) . . ?
C23 C22 C27 118.7(6) . . ?
C23 C22 N2 122.1(6) . . ?
C27 C22 N2 119.0(6) . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 C28 116.6(6) . . ?
C22 C23 C28 122.9(6) . . ?
C25 C24 C23 120.6(7) . . ?
C24 C25 C26 120.8(7) . . ?
C27 C26 C25 121.2(7) . . ?
C26 C27 C22 118.3(6) . . ?
C26 C27 C31 117.4(7) . . ?
C22 C27 C31 124.2(6) . . ?
C23 C28 C29 111.9(7) . . ?
C23 C28 C30 109.5(6) . . ?
C29 C28 C30 110.4(6) . . ?
C32 C31 C27 110.4(6) . . ?
C32 C31 C33 109.8(6) . . ?
C27 C31 C33 112.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.144