Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001


data_VG0032 

_database_code_CSD           151597

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Dove, A.P.'
'Gibson, V.C.'
'Marshall, E.L.'
'White, A.J.P.'
'Williams, D.J.'

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32 H48 N2 O Sn' 
_chemical_formula_weight          595.41 
_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 
'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' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Sn'  'Sn'  -0.6537   1.4246 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    13.2052(15) 
_cell_length_b                    16.680(2) 
_cell_length_c                    15.5267(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.424(13) 
_cell_angle_gamma                 90.00 
_cell_volume                      3263.1(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     20 
_cell_measurement_theta_min       5.06 
_cell_measurement_theta_max       12.54 

_exptl_crystal_description        blocks 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           1.00 
_exptl_crystal_size_mid           0.83 
_exptl_crystal_size_min           0.67 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.212 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1248 
_exptl_absorpt_coefficient_mu     0.807 
_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          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         25.48 
_diffrn_reflns_number             6008 
_diffrn_reflns_av_R_equivalents   0.0740 
_diffrn_reflns_av_sigmaI/netI     0.0631 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.78 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              5742 
_reflns_number_observed           4038 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 500 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^)+(0.0622P)^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      SHELXL 
_refine_ls_extinction_coef        0.0017(4) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5242 
_refine_ls_number_parameters      326 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0804 
_refine_ls_R_factor_obs           0.0491 
_refine_ls_wR_factor_all          0.1303 
_refine_ls_wR_factor_obs          0.1122 
_refine_ls_goodness_of_fit_all    1.022 
_refine_ls_goodness_of_fit_obs    1.089 
_refine_ls_restrained_S_all       1.051 
_refine_ls_restrained_S_obs       1.089 
_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 
Sn Sn 0.92763(3) 0.84514(2) 0.57048(3) 0.05229(14) Uani 1 d . . 
O O 0.8035(4) 0.8593(3) 0.4600(3) 0.0781(13) Uani 1 d . . 
C1 C 0.9421(4) 0.6641(3) 0.6201(3) 0.0517(11) Uani 1 d . . 
N1 N 0.9365(4) 0.7144(2) 0.5529(3) 0.0509(10) Uani 1 d . . 
C2 C 0.9070(4) 0.6833(3) 0.6945(4) 0.0519(12) Uani 1 d . . 
H2A H 0.9287(4) 0.6482(3) 0.7431(4) 0.062 Uiso 1 calc R . 
C3 C 0.8448(4) 0.7469(3) 0.7062(3) 0.0466(11) Uani 1 d . . 
N3 N 0.8250(3) 0.8118(2) 0.6539(3) 0.0459(9) Uani 1 d . . 
C4 C 0.9847(6) 0.5798(3) 0.6188(5) 0.076(2) Uani 1 d . . 
H4A H 0.9300(6) 0.5416(3) 0.6180(5) 0.114 Uiso 1 d R . 
H4B H 1.0440(6) 0.5715(3) 0.6717(5) 0.114 Uiso 1 d R . 
H4C H 1.0072(6) 0.5728(3) 0.5659(5) 0.114 Uiso 1 d R . 
C5 C 0.7933(5) 0.7408(4) 0.7811(4) 0.066(2) Uani 1 d . . 
H5A H 0.8088(5) 0.6894(4) 0.8098(4) 0.100 Uiso 1 d R . 
H5B H 0.7178(5) 0.7469(4) 0.7562(4) 0.100 Uiso 1 d R . 
H5C H 0.8205(5) 0.7822(4) 0.8248(4) 0.100 Uiso 1 d R . 
C6 C 0.9625(6) 0.6878(3) 0.4737(4) 0.068(2) Uani 1 d . . 
C7 C 0.8791(8) 0.6642(4) 0.3981(5) 0.086(2) Uani 1 d . . 
C8 C 0.9051(10) 0.6399(5) 0.3212(6) 0.118(4) Uani 1 d . . 
H8A H 0.8516(10) 0.6232(5) 0.2704(6) 0.142 Uiso 1 calc R . 
C9 C 1.0102(12) 0.6404(6) 0.3198(7) 0.134(5) Uani 1 d . . 
H9A H 1.0265(12) 0.6230(6) 0.2686(7) 0.161 Uiso 1 calc R . 
C10 C 1.0880(10) 0.6659(5) 0.3919(7) 0.117(4) Uani 1 d . . 
H10A H 1.1572(10) 0.6670(5) 0.3888(7) 0.140 Uiso 1 calc R . 
C11 C 1.0687(7) 0.6910(4) 0.4722(5) 0.079(2) Uani 1 d . . 
C12 C 0.7653(8) 0.6640(5) 0.3974(5) 0.101(3) Uani 1 d . . 
H12A H 0.7586(8) 0.7045(5) 0.4411(5) 0.122 Uiso 1 calc R . 
C13 C 0.6859(9) 0.6869(7) 0.3055(7) 0.157(5) Uani 1 d . . 
H13A H 0.6150(9) 0.6856(7) 0.3100(7) 0.235 Uiso 1 calc R . 
H13B H 0.6918(9) 0.6495(7) 0.2602(7) 0.235 Uiso 1 calc R . 
H13C H 0.7015(9) 0.7400(7) 0.2891(7) 0.235 Uiso 1 calc R . 
C14 C 0.7342(9) 0.5847(7) 0.4287(9) 0.162(5) Uani 1 d . . 
H14A H 0.6611(9) 0.5866(7) 0.4275(9) 0.243 Uiso 1 calc R . 
H14B H 0.7779(9) 0.5742(7) 0.4892(9) 0.243 Uiso 1 calc R . 
H14C H 0.7437(9) 0.5428(7) 0.3895(9) 0.243 Uiso 1 calc R . 
C15 C 1.1588(7) 0.7190(6) 0.5512(6) 0.100(3) Uani 1 d . . 
H15A H 1.1301(7) 0.7295(6) 0.6014(6) 0.121 Uiso 1 calc R . 
C16 C 1.2476(8) 0.6553(7) 0.5830(8) 0.142(4) Uani 1 d . . 
H16A H 1.3030(8) 0.6759(7) 0.6333(8) 0.213 Uiso 1 calc R . 
H16B H 1.2761(8) 0.6429(7) 0.5345(8) 0.213 Uiso 1 calc R . 
H16C H 1.2188(8) 0.6075(7) 0.6010(8) 0.213 Uiso 1 calc R . 
C17 C 1.2054(8) 0.7983(6) 0.5283(8) 0.129(4) Uani 1 d . . 
H17A H 1.2627(8) 0.8153(6) 0.5793(8) 0.193 Uiso 1 calc R . 
H17B H 1.1511(8) 0.8387(6) 0.5139(8) 0.193 Uiso 1 calc R . 
H17C H 1.2313(8) 0.7902(6) 0.4774(8) 0.193 Uiso 1 calc R . 
C18 C 0.7454(4) 0.8694(3) 0.6575(3) 0.0479(11) Uani 1 d . . 
C19 C 0.7750(5) 0.9390(3) 0.7099(4) 0.0645(14) Uani 1 d . . 
C20 C 0.6970(6) 0.9965(4) 0.7043(5) 0.081(2) Uani 1 d . . 
H20A H 0.7149(6) 1.0433(4) 0.7379(5) 0.098 Uiso 1 calc R . 
C21 C 0.5944(6) 0.9862(4) 0.6507(5) 0.081(2) Uani 1 d . . 
H21A H 0.5441(6) 1.0260(4) 0.6475(5) 0.097 Uiso 1 calc R . 
C22 C 0.5662(5) 0.9164(4) 0.6013(4) 0.072(2) Uani 1 d . . 
H22A H 0.4963(5) 0.9095(4) 0.5659(4) 0.087 Uiso 1 calc R . 
C23 C 0.6401(4) 0.8562(3) 0.6034(3) 0.0543(12) Uani 1 d . . 
C24 C 0.8859(6) 0.9534(4) 0.7714(5) 0.084(2) Uani 1 d . . 
H24A H 0.9291(6) 0.9068(4) 0.7666(5) 0.101 Uiso 1 calc R . 
C25 C 0.8887(7) 0.9610(7) 0.8704(5) 0.121(3) Uani 1 d . . 
H25A H 0.9604(7) 0.9701(7) 0.9072(5) 0.181 Uiso 1 calc R . 
H25B H 0.8624(7) 0.9125(7) 0.8893(5) 0.181 Uiso 1 calc R . 
H25C H 0.8450(7) 1.0053(7) 0.8768(5) 0.181 Uiso 1 calc R . 
C26 C 0.9360(7) 1.0267(6) 0.7428(7) 0.128(4) Uani 1 d . . 
H26A H 1.0062(7) 1.0341(6) 0.7833(7) 0.191 Uiso 1 calc R . 
H26B H 0.8937(7) 1.0731(6) 0.7447(7) 0.191 Uiso 1 calc R . 
H26C H 0.9396(7) 1.0192(6) 0.6825(7) 0.191 Uiso 1 calc R . 
C27 C 0.6062(5) 0.7794(4) 0.5494(4) 0.071(2) Uani 1 d . . 
H27A H 0.6700(5) 0.7480(4) 0.5526(4) 0.085 Uiso 1 calc R . 
C28 C 0.5349(9) 0.7295(6) 0.5905(7) 0.131(4) Uani 1 d . . 
H28A H 0.5715(9) 0.7190(6) 0.6528(7) 0.197 Uiso 1 calc R . 
H28B H 0.5179(9) 0.6796(6) 0.5585(7) 0.197 Uiso 1 calc R . 
H28C H 0.4707(9) 0.7585(6) 0.5858(7) 0.197 Uiso 1 calc R . 
C29 C 0.5483(8) 0.7959(6) 0.4508(5) 0.118(3) Uani 1 d . . 
H29A H 0.5284(8) 0.7460(6) 0.4195(5) 0.177 Uiso 1 calc R . 
H29B H 0.5940(8) 0.8251(6) 0.4243(5) 0.177 Uiso 1 calc R . 
H29C H 0.4857(8) 0.8269(6) 0.4464(5) 0.177 Uiso 1 calc R . 
C30 C 0.7996(10) 0.9285(7) 0.4060(6) 0.135(4) Uani 1 d . . 
H30A H 0.8654(10) 0.9560(7) 0.4389(6) 0.162 Uiso 1 calc R . 
C31 C 0.8151(15) 0.9152(10) 0.3270(8) 0.258(10) Uani 1 d . . 
H31A H 0.8708(15) 0.8765(10) 0.3340(8) 0.388 Uiso 1 calc R . 
H31B H 0.8348(15) 0.9644(10) 0.3042(8) 0.388 Uiso 1 calc R . 
H31C H 0.7509(15) 0.8951(10) 0.2853(8) 0.388 Uiso 1 calc R . 
C32 C 0.7202(11) 0.9842(7) 0.4152(11) 0.212(8) Uani 1 d . . 
H32A H 0.7205(11) 0.9859(7) 0.4770(11) 0.318 Uiso 1 calc R . 
H32B H 0.6516(11) 0.9673(7) 0.3778(11) 0.318 Uiso 1 calc R . 
H32C H 0.7355(11) 1.0366(7) 0.3967(11) 0.318 Uiso 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 
Sn 0.0621(2) 0.0419(2) 0.0600(2) 0.0003(2) 0.02905(15) -0.0029(2) 
O 0.097(3) 0.073(3) 0.064(2) 0.022(2) 0.022(2) 0.016(2) 
C1 0.057(3) 0.046(3) 0.056(3) 0.004(2) 0.021(2) 0.006(2) 
N1 0.062(3) 0.044(2) 0.053(2) 0.000(2) 0.025(2) 0.002(2) 
C2 0.057(3) 0.049(2) 0.054(3) 0.010(2) 0.022(2) 0.008(2) 
C3 0.047(3) 0.050(2) 0.044(2) 0.002(2) 0.015(2) -0.001(2) 
N3 0.054(2) 0.043(2) 0.044(2) 0.000(2) 0.020(2) 0.005(2) 
C4 0.102(5) 0.053(3) 0.082(4) 0.009(3) 0.043(4) 0.022(3) 
C5 0.075(4) 0.075(4) 0.060(3) 0.018(3) 0.035(3) 0.016(3) 
C6 0.105(5) 0.045(2) 0.066(4) 0.002(2) 0.045(4) 0.014(3) 
C7 0.141(7) 0.058(3) 0.066(4) -0.009(3) 0.042(4) 0.007(4) 
C8 0.198(12) 0.089(6) 0.071(5) -0.026(4) 0.047(6) 0.010(6) 
C9 0.232(15) 0.111(7) 0.094(6) -0.016(5) 0.099(9) 0.019(8) 
C10 0.177(10) 0.097(6) 0.121(7) 0.000(5) 0.111(8) 0.017(6) 
C11 0.110(6) 0.069(4) 0.078(4) 0.006(3) 0.058(4) 0.011(4) 
C12 0.120(7) 0.093(6) 0.082(5) -0.035(4) 0.015(5) -0.003(5) 
C13 0.155(11) 0.155(10) 0.117(8) -0.029(7) -0.026(8) 0.013(9) 
C14 0.126(10) 0.159(11) 0.193(13) 0.020(10) 0.034(9) -0.036(9) 
C15 0.092(6) 0.121(7) 0.113(6) 0.004(5) 0.068(5) 0.013(5) 
C16 0.107(8) 0.166(11) 0.169(10) 0.027(9) 0.065(8) 0.042(8) 
C17 0.104(7) 0.122(8) 0.177(11) 0.000(7) 0.068(8) -0.004(6) 
C18 0.047(3) 0.048(2) 0.052(3) 0.003(2) 0.020(2) 0.005(2) 
C19 0.071(4) 0.051(3) 0.076(4) -0.005(3) 0.028(3) 0.011(3) 
C20 0.088(5) 0.062(4) 0.101(5) -0.012(3) 0.041(4) 0.009(3) 
C21 0.095(5) 0.064(4) 0.091(5) 0.011(3) 0.040(4) 0.036(4) 
C22 0.065(4) 0.085(4) 0.071(4) 0.015(3) 0.026(3) 0.019(3) 
C23 0.054(3) 0.055(3) 0.054(3) 0.010(2) 0.017(2) 0.009(2) 
C24 0.077(5) 0.073(4) 0.103(5) -0.035(4) 0.028(4) -0.004(3) 
C25 0.111(7) 0.162(9) 0.080(5) -0.039(6) 0.014(5) -0.002(7) 
C26 0.107(7) 0.104(7) 0.178(10) -0.045(7) 0.053(7) -0.036(6) 
C27 0.052(3) 0.074(4) 0.079(4) -0.010(3) 0.006(3) -0.002(3) 
C28 0.144(10) 0.105(7) 0.134(8) 0.008(6) 0.028(7) -0.045(7) 
C29 0.125(8) 0.121(7) 0.082(5) -0.017(5) -0.009(5) -0.015(6) 
C30 0.171(11) 0.140(8) 0.099(6) 0.078(6) 0.049(7) 0.049(8) 
C31 0.454(31) 0.231(18) 0.142(11) 0.068(11) 0.168(16) -0.001(19) 
C32 0.211(15) 0.143(11) 0.313(20) 0.133(13) 0.127(14) 0.089(11) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Sn O 2.000(5) . ? 
Sn N1 2.206(4) . ? 
Sn N3 2.208(4) . ? 
O C30 1.419(9) . ? 
C1 N1 1.323(6) . ? 
C1 C2 1.404(7) . ? 
C1 C4 1.518(7) . ? 
N1 C6 1.443(6) . ? 
C2 C3 1.387(7) . ? 
C3 N3 1.331(6) . ? 
C3 C5 1.517(6) . ? 
N3 C18 1.437(6) . ? 
C6 C7 1.403(11) . ? 
C6 C11 1.410(10) . ? 
C7 C8 1.397(10) . ? 
C7 C12 1.500(12) . ? 
C8 C9 1.40(2) . ? 
C9 C10 1.34(2) . ? 
C10 C11 1.408(9) . ? 
C11 C15 1.504(12) . ? 
C12 C14 1.508(13) . ? 
C12 C13 1.545(12) . ? 
C15 C17 1.545(12) . ? 
C15 C16 1.550(12) . ? 
C18 C19 1.404(7) . ? 
C18 C23 1.409(8) . ? 
C19 C20 1.391(8) . ? 
C19 C24 1.509(9) . ? 
C20 C21 1.371(10) . ? 
C21 C22 1.381(10) . ? 
C22 C23 1.394(8) . ? 
C23 C27 1.524(8) . ? 
C24 C26 1.518(11) . ? 
C24 C25 1.532(10) . ? 
C27 C29 1.517(9) . ? 
C27 C28 1.531(11) . ? 
C30 C31 1.321(14) . ? 
C30 C32 1.440(14) . ? 

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 
O Sn N1 94.1(2) . . ? 
O Sn N3 92.5(2) . . ? 
N1 Sn N3 83.57(15) . . ? 
C30 O Sn 118.6(6) . . ? 
N1 C1 C2 123.3(5) . . ? 
N1 C1 C4 120.7(5) . . ? 
C2 C1 C4 115.9(5) . . ? 
C1 N1 C6 120.4(4) . . ? 
C1 N1 Sn 121.5(3) . . ? 
C6 N1 Sn 116.4(3) . . ? 
C3 C2 C1 129.5(5) . . ? 
N3 C3 C2 124.0(4) . . ? 
N3 C3 C5 118.1(4) . . ? 
C2 C3 C5 117.9(4) . . ? 
C3 N3 C18 122.1(4) . . ? 
C3 N3 Sn 121.3(3) . . ? 
C18 N3 Sn 116.1(3) . . ? 
C7 C6 C11 122.1(6) . . ? 
C7 C6 N1 118.1(6) . . ? 
C11 C6 N1 119.6(6) . . ? 
C8 C7 C6 117.6(9) . . ? 
C8 C7 C12 119.7(8) . . ? 
C6 C7 C12 122.7(6) . . ? 
C9 C8 C7 120.7(10) . . ? 
C10 C9 C8 120.4(8) . . ? 
C9 C10 C11 122.5(10) . . ? 
C10 C11 C6 116.6(8) . . ? 
C10 C11 C15 120.4(8) . . ? 
C6 C11 C15 123.1(6) . . ? 
C7 C12 C14 111.7(8) . . ? 
C7 C12 C13 114.1(8) . . ? 
C14 C12 C13 109.9(9) . . ? 
C11 C15 C17 110.5(8) . . ? 
C11 C15 C16 112.7(8) . . ? 
C17 C15 C16 110.2(8) . . ? 
C19 C18 C23 121.9(5) . . ? 
C19 C18 N3 119.6(5) . . ? 
C23 C18 N3 118.4(4) . . ? 
C20 C19 C18 117.4(6) . . ? 
C20 C19 C24 119.4(6) . . ? 
C18 C19 C24 123.2(5) . . ? 
C21 C20 C19 122.0(6) . . ? 
C20 C21 C22 119.7(6) . . ? 
C21 C22 C23 121.6(7) . . ? 
C22 C23 C18 117.4(5) . . ? 
C22 C23 C27 120.3(6) . . ? 
C18 C23 C27 122.3(5) . . ? 
C19 C24 C26 111.6(7) . . ? 
C19 C24 C25 112.1(6) . . ? 
C26 C24 C25 110.1(7) . . ? 
C29 C27 C23 112.3(6) . . ? 
C29 C27 C28 109.4(7) . . ? 
C23 C27 C28 110.1(6) . . ? 
C31 C30 O 115.1(11) . . ? 
C31 C30 C32 121.3(12) . . ? 
O C30 C32 111.4(9) . . ? 

_refine_diff_density_max    0.672 
_refine_diff_density_min   -0.583 
_refine_diff_density_rms    0.071