# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1811

data_shelxl 

loop_
_publ_author_name
'Caroline Marchi'
'Guillaume Delapierre'
'Frederic Fotiadu' 
'Gerard Buono'

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum           'C29 H37 B N3 O3 P' 
_chemical_formula_weight          517.418 

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' 
'P'  'P'   0.1023   0.0942 
'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' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            hexagonal 
_symmetry_space_group_name_H-M    P61 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, z+1/2' 
'-y, x-y, z+1/3' 
'-x+y, -x, z+2/3' 
'x-y, x, z+1/6' 
'y, -x+y, z+5/6' 

_cell_length_a                    13.0505(5) 
_cell_length_b                    13.0505(5) 
_cell_length_c                    29.9705(7) 
_cell_angle_alpha                 90. 
_cell_angle_beta                  90. 
_cell_angle_gamma                 120. 
_cell_volume                      4420.3(3) 
_cell_formula_units_Z             6 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     22135 
_cell_measurement_theta_min       1 
_cell_measurement_theta_max       22.69 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.3 
_exptl_crystal_density_meas       none 
_exptl_crystal_density_diffrn     1.166 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1656 
_exptl_absorpt_coefficient_mu     0.126 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   KappaCCD 
_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             3610 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0301 
_diffrn_reflns_limit_h_min        1 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          1.80 
_diffrn_reflns_theta_max          22.69 
_reflns_number_total              3610 
_reflns_number_gt                 3328 
_reflns_threshold_expression      >2sigma(I) 

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

_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^)+(0.1000P)^2^+1.7300P] 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     mixed 
_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    0.46(19) 
_refine_ls_number_reflns          3610 
_refine_ls_number_parameters      366 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0730 
_refine_ls_R_factor_gt            0.0595 
_refine_ls_wR_factor_ref          0.1746 
_refine_ls_wR_factor_gt           0.1509 
_refine_ls_goodness_of_fit_ref    1.185 
_refine_ls_restrained_S_all       1.185 
_refine_ls_shift/su_max           3.883 
_refine_ls_shift/su_mean          0.597 
_diffrn_measured_fraction_theta_max    0.920 
_diffrn_reflns_theta_full              22.69 
_diffrn_measured_fraction_theta_full   0.920 
_refine_diff_density_max    0.313 
_refine_diff_density_min   -0.346 
_refine_diff_density_rms    0.119 

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 
P1 P 0.75411(11) 0.21595(12) 0.2230 0.0571(4) Uani 1 1 d . . . 
O2 O 0.8545(3) 0.2320(3) 0.25658(14) 0.0604(10) Uani 1 1 d . . . 
O3 O 0.9502(4) 0.0182(3) 0.24504(14) 0.0650(10) Uani 1 1 d . . . 
N4 N 0.9923(4) 0.1757(3) 0.19988(15) 0.0500(10) Uani 1 1 d . . . 
O5 O 0.7330(3) 0.3255(4) 0.22795(16) 0.0730(11) Uani 1 1 d . . . 
N6 N 0.8102(4) 0.2511(4) 0.17274(17) 0.0567(11) Uani 1 1 d . . . 
N7 N 0.9324(4) -0.0104(4) 0.17078(17) 0.0646(13) Uani 1 1 d . . . 
H7 H 0.9417 0.0242 0.1417 0.050 Uiso 1 1 d R . . 
C8 C 0.9777(5) 0.3190(5) 0.2496(2) 0.0610(14) Uani 1 1 d . . . 
H8A H 1.0105 0.3648 0.2767 0.031(11) Uiso 1 1 d R . . 
H8B H 0.9844 0.3728 0.2260 0.053(14) Uiso 1 1 d R . . 
C9 C 1.0467(4) 0.2586(5) 0.2370(2) 0.0553(13) Uani 1 1 d . . . 
H9 H 1.0464 0.2129 0.2631 0.061(17) Uiso 1 1 d R . . 
C10 C 0.7025(6) 0.3128(5) 0.1212(2) 0.0738(18) Uani 1 1 d . . . 
H10A H 0.7005 0.2626 0.1004 0.069(17) Uiso 1 1 d R . . 
H10B H 0.6215 0.2747 0.1352 0.079(17) Uiso 1 1 d R . . 
C11 C 0.8062(5) 0.3520(4) 0.1536(2) 0.0577(14) Uani 1 1 d . . . 
H11 H 0.8806 0.4161 0.1376 0.062(17) Uiso 1 1 d R . . 
C12 C 0.8518(5) 0.1844(5) 0.14660(19) 0.0601(14) Uani 1 1 d . . . 
H12A H 0.8448 0.1971 0.1151 0.045(13) Uiso 1 1 d R . . 
H12B H 0.8016 0.1007 0.1527 0.065(16) Uiso 1 1 d R . . 
C13 C 0.9799(5) 0.2202(5) 0.1571(2) 0.0575(14) Uani 1 1 d . . . 
H13A H 1.0097 0.1902 0.1339 0.070(13) Uiso 1 1 d R . . 
H13B H 1.0281 0.3058 0.1573 0.036(11) Uiso 1 1 d R . . 
C14 C 0.9572(4) 0.0580(5) 0.2071(2) 0.0534(14) Uani 1 1 d . . . 
H15 H 0.5826 0.4230 0.1344 0.070(19) Uiso 1 1 d R . . 
C15 C 0.6334(5) 0.4588(5) 0.1107(2) 0.0674(16) Uani 1 1 d . . . 
H16 H 0.5847 0.5792 0.0997 0.11(3) Uiso 1 1 d R . . 
C16 C 0.6366(6) 0.5535(6) 0.0899(3) 0.082(2) Uani 1 1 d . . . 
H17 H 0.7145 0.6764 0.0439 0.11(3) Uiso 1 1 d R . . 
C17 C 0.7128(9) 0.6104(8) 0.0568(3) 0.113(3) Uani 1 1 d . . . 
H18 H 0.9239 -0.1488 0.2023 0.072(18) Uiso 1 1 d R . . 
C18 C 0.8896(7) -0.1371(5) 0.1755(2) 0.0765(18) Uani 1 1 d . . . 
H19A H 0.8698 0.4717 0.2048 0.097(18) Uiso 1 1 d R . . 
H19B H 0.7476 0.4506 0.1866 0.053(14) Uiso 1 1 d R . . 
C19 C 0.7937(5) 0.4134(5) 0.1943(2) 0.0701(17) Uani 1 1 d . . . 
H20A H 1.1810 0.3900 0.1999 0.11(2) Uiso 1 1 d R . . 
H20B H 1.2000 0.4175 0.2511 0.10(3) Uiso 1 1 d R . . 
C20 C 1.1762(5) 0.3533(6) 0.2280(3) 0.083(2) Uani 1 1 d . . . 
C21 C 1.2615(5) 0.3080(6) 0.2294(3) 0.083(2) Uani 1 1 d . . . 
H22A H 1.0258 -0.1297 0.1363 0.08(3) Uiso 1 1 d R . . 
H22B H 0.9097 -0.1686 0.1089 0.09(2) Uiso 1 1 d R . . 
H22C H 0.9187 -0.2589 0.1409 0.099(18) Uiso 1 1 d R . . 
C22 C 0.9388(8) -0.1774(6) 0.1371(3) 0.095(2) Uani 1 1 d . . . 
B23 B 0.6173(6) 0.0679(7) 0.2332(3) 0.093(3) Uani 1 1 d . . . 
H23A H 0.5562 0.0578 0.2128 0.140 Uiso 1 1 calc R . . 
H23B H 0.5906 0.0646 0.2633 0.140 Uiso 1 1 calc R . . 
H23C H 0.6355 0.0059 0.2286 0.140 Uiso 1 1 calc R . . 
H25 H 0.8368 0.6120 0.0197 0.18(4) Uiso 1 1 d R . . 
C24 C 0.7578(8) -0.2103(6) 0.1779(3) 0.096(3) Uani 1 1 d . . . 
H26 H 0.8360 0.4479 0.0530 0.084(19) Uiso 1 1 d R . . 
C25 C 0.7869(11) 0.5733(11) 0.0426(4) 0.142(4) Uani 1 1 d . . . 
H33 H 1.3556 0.4096 0.2808 0.13(3) Uiso 1 1 d R . . 
C26 C 0.7846(8) 0.4745(9) 0.0629(3) 0.113(3) Uani 1 1 d . . . 
H34 H 1.4886 0.3445 0.2846 0.14(4) Uiso 1 1 d R . . 
C30 C 0.7052(6) 0.4154(5) 0.0971(2) 0.0693(16) Uani 1 1 d . . . 
H31 H 1.4754 0.2016 0.2334 0.14(3) Uiso 1 1 d R . . 
C33 C 1.3498(7) 0.3514(11) 0.2609(4) 0.127(4) Uani 1 1 d . . . 
H35 H 0.7480 -0.3368 0.2207 0.11(6) Uiso 1 1 d R . . 
C34 C 1.4286(12) 0.313(2) 0.2630(6) 0.186(8) Uani 1 1 d . . . 
H36 H 0.5621 -0.4423 0.2228 0.35(9) Uiso 1 1 d R . . 
C31 C 1.4234(14) 0.231(2) 0.2329(8) 0.201(9) Uani 1 1 d . . . 
H37 H 1.3243 0.1261 0.1795 0.25(7) Uiso 1 1 d R . . 
C35 C 0.7052(16) -0.3115(9) 0.2035(4) 0.161(6) Uani 1 1 d . . . 
H38 H 1.2042 0.2070 0.1750 0.11(3) Uiso 1 1 d R . . 
C36 C 0.586(3) -0.3826(16) 0.2046(7) 0.244(16) Uani 1 1 d . . . 
H40 H 0.4353 -0.4080 0.1868 0.19(2) Uiso 1 1 d R . . 
C37 C 1.3385(14) 0.1893(13) 0.2010(7) 0.185(6) Uani 1 1 d . . . 
H39 H 0.5161 -0.2297 0.1394 0.30(11) Uiso 1 1 d R . . 
C38 C 1.2593(8) 0.2324(9) 0.1983(4) 0.115(3) Uani 1 1 d . . . 
H41 H 0.7164 -0.1181 0.1412 0.081(17) Uiso 1 1 d R . . 
C40 C 0.5143(14) -0.355(2) 0.1805(10) 0.270(18) Uani 1 1 d . . . 
C39 C 0.5616(10) -0.2546(15) 0.1569(8) 0.236(10) Uani 1 1 d . . . 
C41 C 0.6837(9) -0.1831(8) 0.1554(4) 0.133(4) Uani 1 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 
P1 0.0493(8) 0.0626(9) 0.0672(11) 0.0013(7) 0.0013(7) 0.0339(7) 
O2 0.055(2) 0.077(2) 0.056(2) -0.0023(18) 0.0015(17) 0.0384(19) 
O3 0.092(3) 0.067(2) 0.040(3) 0.0115(19) 0.0043(19) 0.043(2) 
N4 0.055(2) 0.054(3) 0.048(3) 0.011(2) 0.007(2) 0.033(2) 
O5 0.077(3) 0.085(3) 0.079(3) 0.000(2) 0.006(2) 0.057(2) 
N6 0.066(3) 0.057(2) 0.061(3) 0.004(2) -0.001(2) 0.041(2) 
N7 0.109(4) 0.058(3) 0.043(3) 0.010(2) 0.009(2) 0.055(3) 
C8 0.061(3) 0.059(3) 0.063(4) -0.012(3) -0.011(3) 0.030(3) 
C9 0.048(3) 0.057(3) 0.065(4) 0.002(3) -0.002(2) 0.029(2) 
C10 0.091(5) 0.063(3) 0.084(5) -0.020(3) -0.035(3) 0.051(3) 
C11 0.053(3) 0.053(3) 0.072(4) -0.001(3) -0.010(2) 0.030(2) 
C12 0.091(4) 0.063(3) 0.049(4) 0.001(2) -0.006(3) 0.056(3) 
C13 0.074(3) 0.058(3) 0.056(4) 0.013(3) 0.017(3) 0.044(3) 
C14 0.057(3) 0.064(3) 0.054(5) 0.006(3) 0.007(3) 0.041(3) 
C15 0.065(3) 0.073(4) 0.077(4) -0.002(3) -0.020(3) 0.044(3) 
C16 0.086(5) 0.074(4) 0.096(6) -0.007(4) -0.029(4) 0.048(4) 
C17 0.136(7) 0.110(6) 0.117(8) 0.031(6) -0.013(6) 0.080(6) 
C18 0.120(6) 0.070(4) 0.060(4) 0.003(3) -0.005(4) 0.063(4) 
C19 0.081(4) 0.062(3) 0.087(5) -0.015(3) -0.021(3) 0.050(3) 
C20 0.051(3) 0.071(4) 0.119(6) 0.008(4) -0.002(3) 0.024(3) 
C21 0.054(3) 0.105(5) 0.095(6) 0.029(4) 0.013(4) 0.044(3) 
C22 0.131(7) 0.084(4) 0.100(6) -0.008(4) -0.001(5) 0.075(5) 
B23 0.060(4) 0.082(5) 0.120(8) 0.029(5) 0.005(4) 0.022(4) 
C24 0.136(7) 0.061(4) 0.089(6) -0.007(4) 0.037(5) 0.048(5) 
C25 0.176(10) 0.186(10) 0.104(8) 0.064(7) 0.036(7) 0.120(9) 
C26 0.136(7) 0.158(8) 0.093(6) 0.016(6) 0.013(5) 0.111(6) 
C30 0.091(4) 0.074(4) 0.061(4) -0.009(3) -0.025(3) 0.055(3) 
C33 0.058(5) 0.166(9) 0.144(9) 0.024(8) -0.001(5) 0.048(5) 
C34 0.094(8) 0.32(2) 0.178(14) 0.117(14) 0.035(9) 0.130(12) 
C31 0.111(8) 0.30(2) 0.27(2) 0.168(17) 0.086(12) 0.160(12) 
C35 0.250(14) 0.090(6) 0.089(7) 0.009(5) 0.075(9) 0.044(9) 
C36 0.25(3) 0.116(11) 0.214(19) -0.023(11) 0.17(2) -0.021(16) 
C37 0.131(10) 0.214(12) 0.268(17) 0.051(12) 0.097(12) 0.129(9) 
C38 0.099(6) 0.167(9) 0.114(7) 0.016(6) 0.022(5) 0.092(6) 
C40 0.126(12) 0.167(16) 0.38(3) -0.16(2) 0.107(16) -0.030(11) 
C39 0.088(6) 0.150(9) 0.41(2) -0.169(13) 0.036(11) 0.016(8) 
C41 0.119(7) 0.076(6) 0.198(11) -0.041(6) 0.019(7) 0.044(6) 

_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 
P1 O2 1.581(4) . ? 
P1 O5 1.592(4) . ? 
P1 N6 1.637(5) . ? 
P1 B23 1.888(7) . ? 
O2 C8 1.447(6) . ? 
O3 C14 1.235(6) . ? 
N4 C14 1.382(7) . ? 
N4 C13 1.450(7) . ? 
N4 C9 1.464(7) . ? 
O5 C19 1.432(8) . ? 
N6 C11 1.461(7) . ? 
N6 C12 1.462(7) . ? 
N7 C14 1.339(7) . ? 
N7 C18 1.464(7) . ? 
N7 H7 0.9615 . ? 
C8 C9 1.512(7) . ? 
C8 H8A 0.9718 . ? 
C8 H8B 0.9693 . ? 
C9 C20 1.539(8) . ? 
C9 H9 0.9825 . ? 
C10 C30 1.508(8) . ? 
C10 C11 1.531(8) . ? 
C10 H10A 0.8952 . ? 
C10 H10B 1.0075 . ? 
C11 C19 1.512(8) . ? 
C11 H11 1.0297 . ? 
C12 C13 1.527(8) . ? 
C12 H12A 0.9707 . ? 
C12 H12B 0.9696 . ? 
C13 H13A 0.9697 . ? 
C13 H13B 0.9700 . ? 
C15 C16 1.366(9) . ? 
C15 C30 1.377(9) . ? 
C15 H15 0.9212 . ? 
C16 C17 1.337(12) . ? 
C16 H16 0.9416 . ? 
C17 C25 1.348(13) . ? 
C17 H17 0.9344 . ? 
C18 C24 1.494(11) . ? 
C18 C22 1.534(10) . ? 
C18 H18 0.9674 . ? 
C19 H19A 0.9536 . ? 
C19 H19B 0.9704 . ? 
C20 C21 1.500(9) . ? 
C20 H20A 0.9549 . ? 
C20 H20B 1.0087 . ? 
C21 C38 1.346(12) . ? 
C21 C33 1.374(12) . ? 
C22 H22A 0.9850 . ? 
C22 H22B 0.9566 . ? 
C22 H22C 0.9668 . ? 
B23 H23A 0.9600 . ? 
B23 H23B 0.9600 . ? 
B23 H23C 0.9600 . ? 
C24 C41 1.364(13) . ? 
C24 C35 1.377(13) . ? 
C25 C26 1.412(13) . ? 
C25 H25 0.9063 . ? 
C26 C30 1.385(11) . ? 
C26 H26 0.9456 . ? 
C33 C34 1.349(18) . ? 
C33 H33 0.9374 . ? 
C34 C31 1.38(3) . ? 
C34 H34 0.9369 . ? 
C31 C37 1.35(3) . ? 
C31 H31 0.9319 . ? 
C35 C36 1.35(3) . ? 
C35 H35 0.9332 . ? 
C36 C40 1.37(4) . ? 
C36 H36 0.8715 . ? 
C37 C38 1.404(15) . ? 
C37 H37 0.9888 . ? 
C38 H38 0.9368 . ? 
C40 C39 1.34(4) . ? 
C40 H40 0.9302 . ? 
C39 C41 1.387(15) . ? 
C39 H39 0.9619 . ? 
C41 H41 0.8482 . ? 

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 
O2 P1 O5 109.0(2) . . ? 
O2 P1 N6 108.9(2) . . ? 
O5 P1 N6 95.0(2) . . ? 
O2 P1 B23 109.3(3) . . ? 
O5 P1 B23 113.9(3) . . ? 
N6 P1 B23 119.8(4) . . ? 
C8 O2 P1 122.4(3) . . ? 
C14 N4 C13 122.8(5) . . ? 
C14 N4 C9 118.2(4) . . ? 
C13 N4 C9 119.1(4) . . ? 
C19 O5 P1 112.3(3) . . ? 
C11 N6 C12 121.2(4) . . ? 
C11 N6 P1 113.6(3) . . ? 
C12 N6 P1 125.0(3) . . ? 
C14 N7 C18 120.2(5) . . ? 
C14 N7 H7 119.4 . . ? 
C18 N7 H7 120.4 . . ? 
O2 C8 C9 110.2(4) . . ? 
O2 C8 H8A 109.7 . . ? 
C9 C8 H8A 109.7 . . ? 
O2 C8 H8B 109.6 . . ? 
C9 C8 H8B 109.4 . . ? 
H8A C8 H8B 108.2 . . ? 
N4 C9 C8 112.4(4) . . ? 
N4 C9 C20 113.2(5) . . ? 
C8 C9 C20 109.0(4) . . ? 
N4 C9 H9 107.6 . . ? 
C8 C9 H9 107.1 . . ? 
C20 C9 H9 107.2 . . ? 
C30 C10 C11 112.5(5) . . ? 
C30 C10 H10A 107.2 . . ? 
C11 C10 H10A 112.6 . . ? 
C30 C10 H10B 101.0 . . ? 
C11 C10 H10B 115.8 . . ? 
H10A C10 H10B 106.8 . . ? 
N6 C11 C19 102.9(5) . . ? 
N6 C11 C10 111.8(4) . . ? 
C19 C11 C10 112.2(4) . . ? 
N6 C11 H11 118.1 . . ? 
C19 C11 H11 104.6 . . ? 
C10 C11 H11 107.1 . . ? 
N6 C12 C13 112.6(4) . . ? 
N6 C12 H12A 109.0 . . ? 
C13 C12 H12A 109.3 . . ? 
N6 C12 H12B 109.0 . . ? 
C13 C12 H12B 109.0 . . ? 
H12A C12 H12B 107.9 . . ? 
N4 C13 C12 112.6(4) . . ? 
N4 C13 H13A 109.0 . . ? 
C12 C13 H13A 109.2 . . ? 
N4 C13 H13B 108.5 . . ? 
C12 C13 H13B 109.5 . . ? 
H13A C13 H13B 108.0 . . ? 
O3 C14 N7 121.7(5) . . ? 
O3 C14 N4 121.6(5) . . ? 
N7 C14 N4 116.7(5) . . ? 
C16 C15 C30 121.1(7) . . ? 
C16 C15 H15 120.0 . . ? 
C30 C15 H15 118.9 . . ? 
C17 C16 C15 121.3(7) . . ? 
C17 C16 H16 120.2 . . ? 
C15 C16 H16 118.5 . . ? 
C16 C17 C25 120.2(7) . . ? 
C16 C17 H17 119.1 . . ? 
C25 C17 H17 120.7 . . ? 
N7 C18 C24 113.2(5) . . ? 
N7 C18 C22 109.0(5) . . ? 
C24 C18 C22 111.2(6) . . ? 
N7 C18 H18 108.3 . . ? 
C24 C18 H18 109.6 . . ? 
C22 C18 H18 105.2 . . ? 
O5 C19 C11 107.8(4) . . ? 
O5 C19 H19A 110.2 . . ? 
C11 C19 H19A 110.1 . . ? 
O5 C19 H19B 109.6 . . ? 
C11 C19 H19B 109.3 . . ? 
H19A C19 H19B 109.8 . . ? 
C21 C20 C9 114.3(5) . . ? 
C21 C20 H20A 110.3 . . ? 
C9 C20 H20A 109.1 . . ? 
C21 C20 H20B 109.2 . . ? 
C9 C20 H20B 107.8 . . ? 
H20A C20 H20B 105.9 . . ? 
C38 C21 C33 118.9(8) . . ? 
C38 C21 C20 121.5(7) . . ? 
C33 C21 C20 119.4(9) . . ? 
C18 C22 H22A 110.5 . . ? 
C18 C22 H22B 111.3 . . ? 
H22A C22 H22B 107.7 . . ? 
C18 C22 H22C 111.0 . . ? 
H22A C22 H22C 106.9 . . ? 
H22B C22 H22C 109.3 . . ? 
P1 B23 H23A 109.5 . . ? 
P1 B23 H23B 109.4 . . ? 
H23A B23 H23B 109.5 . . ? 
P1 B23 H23C 109.5 . . ? 
H23A B23 H23C 109.5 . . ? 
H23B B23 H23C 109.5 . . ? 
C41 C24 C35 116.5(11) . . ? 
C41 C24 C18 123.3(7) . . ? 
C35 C24 C18 120.2(11) . . ? 
C17 C25 C26 119.9(9) . . ? 
C17 C25 H25 118.9 . . ? 
C26 C25 H25 121.1 . . ? 
C30 C26 C25 119.8(8) . . ? 
C30 C26 H26 119.9 . . ? 
C25 C26 H26 120.3 . . ? 
C15 C30 C26 117.6(6) . . ? 
C15 C30 C10 120.3(6) . . ? 
C26 C30 C10 121.9(6) . . ? 
C34 C33 C21 121.1(14) . . ? 
C34 C33 H33 120.0 . . ? 
C21 C33 H33 118.8 . . ? 
C33 C34 C31 120.4(16) . . ? 
C33 C34 H34 119.8 . . ? 
C31 C34 H34 119.7 . . ? 
C34 C31 C37 119.2(11) . . ? 
C34 C31 H31 123.2 . . ? 
C37 C31 H31 117.6 . . ? 
C36 C35 C24 121.5(19) . . ? 
C36 C35 H35 115.4 . . ? 
C24 C35 H35 123.2 . . ? 
C40 C36 C35 120.6(19) . . ? 
C40 C36 H36 125.4 . . ? 
C35 C36 H36 113.9 . . ? 
C31 C37 C38 119.9(15) . . ? 
C31 C37 H37 124.8 . . ? 
C38 C37 H37 115.2 . . ? 
C21 C38 C37 120.2(12) . . ? 
C21 C38 H38 120.5 . . ? 
C37 C38 H38 119.4 . . ? 
C36 C40 C39 119.7(17) . . ? 
C36 C40 H40 110.2 . . ? 
C39 C40 H40 129.5 . . ? 
C41 C39 C40 119(2) . . ? 
C41 C39 H39 116.7 . . ? 
C40 C39 H39 123.9 . . ? 
C24 C41 C39 122.3(15) . . ? 
C24 C41 H41 116.1 . . ? 
C39 C41 H41 121.6 . . ?