# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_chem231
_database_code_depnum_ccdc_archive 'CCDC 902981'
#TrackingRef 'Chem231.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H25 N3 O10'
_chemical_formula_weight         575.52
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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   9.4026(2)
_cell_length_b                   32.1434(7)
_cell_length_c                   9.1405(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.9000(10)
_cell_angle_gamma                90.00
_cell_volume                     2580.78(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.30
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47551
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         28.32
_reflns_number_total             6427
_reflns_number_gt                5549
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0473P)^2^+0.9563P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6427
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_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_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
O10 O -0.33266(12) 0.01265(3) -0.32012(11) 0.0374(2) Uani 1 1 d . . .
O7 O 0.00229(9) 0.17074(2) 0.18273(9) 0.02025(16) Uani 1 1 d . . .
O3 O 0.05691(9) 0.11358(2) 0.43801(9) 0.01943(16) Uani 1 1 d . . .
O1 O -0.15349(11) -0.06392(3) 0.00960(11) 0.0346(2) Uani 1 1 d . . .
O9 O -0.43085(11) -0.00773(3) -0.15215(12) 0.0338(2) Uani 1 1 d . . .
O6 O 0.16288(10) 0.22208(2) 0.07675(9) 0.02408(18) Uani 1 1 d . . .
O5 O 0.18067(11) 0.18895(3) -0.12935(10) 0.02819(19) Uani 1 1 d . . .
O4 O -0.07290(10) 0.09587(3) 0.59276(10) 0.02737(19) Uani 1 1 d . . .
O2 O -0.28077(11) -0.08459(3) 0.15303(12) 0.0338(2) Uani 1 1 d . . .
O8 O -0.19770(10) 0.17549(3) 0.26457(10) 0.02885(19) Uani 1 1 d . . .
N3 N -0.36260(11) 0.01794(3) -0.20174(12) 0.0235(2) Uani 1 1 d . . .
N1 N -0.19919(12) -0.05950(3) 0.11892(12) 0.0265(2) Uani 1 1 d . . .
N2 N 0.29971(10) 0.15640(3) 0.40092(10) 0.01667(18) Uani 1 1 d . . .
C19 C -0.31229(12) 0.05664(3) -0.11192(13) 0.0206(2) Uani 1 1 d . . .
C20 C -0.20572(12) 0.08117(4) -0.14399(13) 0.0205(2) Uani 1 1 d . . .
H20 H -0.1724 0.0745 -0.2277 0.025 Uiso 1 1 calc R . .
C21 C -0.14907(12) 0.11576(4) -0.05077(13) 0.0202(2) Uani 1 1 d . . .
H21 H -0.0738 0.1327 -0.0683 0.024 Uiso 1 1 calc R . .
C16 C -0.20283(12) 0.12565(3) 0.06866(13) 0.0204(2) Uani 1 1 d . . .
C15 C -0.13670(13) 0.16028(4) 0.18120(13) 0.0217(2) Uani 1 1 d . . .
C10 C 0.08960(13) 0.20023(3) 0.29984(13) 0.0206(2) Uani 1 1 d . . .
H10 H 0.0250 0.2228 0.3187 0.025 Uiso 1 1 calc R . .
C9 C 0.18799(12) 0.17855(3) 0.45101(12) 0.0180(2) Uani 1 1 d . . .
H9 H 0.2436 0.2005 0.5273 0.022 Uiso 1 1 calc R . .
C8 C 0.10638(13) 0.15110(3) 0.53051(12) 0.0196(2) Uani 1 1 d . . .
H8A H 0.1758 0.1439 0.6375 0.023 Uiso 1 1 calc R . .
H8B H 0.0174 0.1660 0.5388 0.023 Uiso 1 1 calc R . .
C7 C -0.03191(12) 0.08849(3) 0.48446(12) 0.0188(2) Uani 1 1 d . . .
C6 C -0.07350(12) 0.05004(3) 0.38659(12) 0.0187(2) Uani 1 1 d . . .
C5 C -0.18444(13) 0.02419(4) 0.40563(13) 0.0215(2) Uani 1 1 d . . .
H5 H -0.2320 0.0315 0.4779 0.026 Uiso 1 1 calc R . .
C4 C -0.22553(13) -0.01219(4) 0.31905(14) 0.0228(2) Uani 1 1 d . . .
H4 H -0.3003 -0.0303 0.3316 0.027 Uiso 1 1 calc R . .
C3 C -0.15460(13) -0.02139(3) 0.21393(13) 0.0217(2) Uani 1 1 d . . .
C18 C -0.37030(13) 0.06621(4) 0.00361(14) 0.0240(2) Uani 1 1 d . . .
H18 H -0.4450 0.0491 0.0212 0.029 Uiso 1 1 calc R . .
C17 C -0.31604(13) 0.10148(4) 0.09234(14) 0.0238(2) Uani 1 1 d . . .
H17 H -0.3561 0.1094 0.1701 0.029 Uiso 1 1 calc R . .
C23 C 0.42822(12) 0.13624(3) 0.52498(12) 0.0180(2) Uani 1 1 d . . .
H23 H 0.3830 0.1191 0.5887 0.022 Uiso 1 1 calc R . .
C24 C 0.53672(12) 0.16709(3) 0.63727(12) 0.0191(2) Uani 1 1 d . . .
C25 C 0.66787(14) 0.18167(4) 0.61572(14) 0.0253(2) Uani 1 1 d . . .
H25 H 0.6933 0.1717 0.5304 0.030 Uiso 1 1 calc R . .
C26 C 0.76155(16) 0.21071(4) 0.71821(15) 0.0319(3) Uani 1 1 d . . .
H26 H 0.8509 0.2202 0.7028 0.038 Uiso 1 1 calc R . .
C27 C 0.72567(16) 0.22592(4) 0.84256(15) 0.0311(3) Uani 1 1 d . . .
H27 H 0.7889 0.2462 0.9108 0.037 Uiso 1 1 calc R . .
C28 C 0.59699(15) 0.21142(4) 0.86682(14) 0.0270(2) Uani 1 1 d . . .
H28 H 0.5724 0.2215 0.9525 0.032 Uiso 1 1 calc R . .
C29 C 0.50381(13) 0.18200(4) 0.76536(13) 0.0221(2) Uani 1 1 d . . .
H29 H 0.4166 0.1719 0.7835 0.026 Uiso 1 1 calc R . .
C22 C 0.50623(14) 0.10597(4) 0.44912(14) 0.0251(2) Uani 1 1 d . . .
H22A H 0.4316 0.0858 0.3853 0.038 Uiso 1 1 calc R . .
H22B H 0.5877 0.0912 0.5308 0.038 Uiso 1 1 calc R . .
H22C H 0.5495 0.1214 0.3825 0.038 Uiso 1 1 calc R . .
C12 C 0.33831(13) 0.18338(3) 0.29066(13) 0.0192(2) Uani 1 1 d . . .
H12 H 0.4415 0.1961 0.3408 0.023 Uiso 1 1 calc R . .
C11 C 0.21298(14) 0.21696(3) 0.24358(13) 0.0214(2) Uani 1 1 d . . .
H11 H 0.2540 0.2438 0.2973 0.026 Uiso 1 1 calc R . .
C14 C 0.21677(13) 0.19089(3) 0.01036(13) 0.0214(2) Uani 1 1 d . . .
C13 C 0.32184(14) 0.16284(4) 0.13419(13) 0.0231(2) Uani 1 1 d . . .
H13A H 0.4220 0.1606 0.1219 0.028 Uiso 1 1 calc R . .
H13B H 0.2777 0.1346 0.1275 0.028 Uiso 1 1 calc R . .
C2 C -0.04316(13) 0.00370(4) 0.19371(13) 0.0216(2) Uani 1 1 d . . .
H2 H 0.0043 -0.0038 0.1215 0.026 Uiso 1 1 calc R . .
C1 C -0.00230(12) 0.03991(3) 0.28093(12) 0.0197(2) Uani 1 1 d . . .
H1 H 0.0735 0.0577 0.2689 0.024 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
O10 0.0500(6) 0.0366(5) 0.0325(5) -0.0069(4) 0.0233(5) -0.0171(4)
O7 0.0223(4) 0.0207(4) 0.0176(4) -0.0003(3) 0.0069(3) 0.0034(3)
O3 0.0232(4) 0.0195(4) 0.0183(4) -0.0007(3) 0.0107(3) -0.0011(3)
O1 0.0349(5) 0.0343(5) 0.0330(5) -0.0104(4) 0.0102(4) -0.0008(4)
O9 0.0321(5) 0.0324(5) 0.0410(5) 0.0059(4) 0.0181(4) -0.0108(4)
O6 0.0376(5) 0.0174(4) 0.0182(4) 0.0038(3) 0.0111(3) 0.0031(3)
O5 0.0393(5) 0.0281(4) 0.0185(4) 0.0019(3) 0.0119(4) -0.0021(4)
O4 0.0347(5) 0.0290(4) 0.0260(4) -0.0008(3) 0.0200(4) -0.0016(4)
O2 0.0307(5) 0.0240(4) 0.0401(5) 0.0019(4) 0.0045(4) -0.0051(4)
O8 0.0285(4) 0.0348(5) 0.0261(4) -0.0009(4) 0.0133(4) 0.0100(4)
N3 0.0181(4) 0.0272(5) 0.0247(5) 0.0061(4) 0.0070(4) -0.0028(4)
N1 0.0227(5) 0.0221(5) 0.0282(5) 0.0004(4) 0.0012(4) 0.0015(4)
N2 0.0206(4) 0.0157(4) 0.0152(4) 0.0012(3) 0.0083(3) 0.0019(3)
C19 0.0167(5) 0.0243(5) 0.0197(5) 0.0059(4) 0.0051(4) 0.0005(4)
C20 0.0194(5) 0.0257(5) 0.0172(5) 0.0038(4) 0.0076(4) -0.0007(4)
C21 0.0190(5) 0.0244(5) 0.0181(5) 0.0046(4) 0.0078(4) 0.0006(4)
C16 0.0186(5) 0.0239(5) 0.0184(5) 0.0054(4) 0.0062(4) 0.0063(4)
C15 0.0221(5) 0.0246(5) 0.0188(5) 0.0055(4) 0.0076(4) 0.0080(4)
C10 0.0274(6) 0.0164(5) 0.0183(5) -0.0007(4) 0.0085(4) 0.0047(4)
C9 0.0233(5) 0.0155(4) 0.0161(5) -0.0016(4) 0.0081(4) 0.0021(4)
C8 0.0246(5) 0.0194(5) 0.0163(5) -0.0021(4) 0.0092(4) 0.0012(4)
C7 0.0185(5) 0.0213(5) 0.0176(5) 0.0049(4) 0.0076(4) 0.0037(4)
C6 0.0190(5) 0.0200(5) 0.0165(5) 0.0040(4) 0.0059(4) 0.0030(4)
C5 0.0205(5) 0.0241(5) 0.0209(5) 0.0057(4) 0.0087(4) 0.0032(4)
C4 0.0193(5) 0.0230(5) 0.0251(6) 0.0071(4) 0.0065(4) 0.0000(4)
C3 0.0215(5) 0.0195(5) 0.0196(5) 0.0028(4) 0.0021(4) 0.0019(4)
C18 0.0169(5) 0.0320(6) 0.0249(6) 0.0099(5) 0.0098(4) 0.0024(4)
C17 0.0197(5) 0.0330(6) 0.0219(5) 0.0071(4) 0.0113(4) 0.0071(4)
C23 0.0214(5) 0.0156(5) 0.0172(5) 0.0005(4) 0.0071(4) 0.0011(4)
C24 0.0225(5) 0.0171(5) 0.0162(5) 0.0012(4) 0.0052(4) 0.0016(4)
C25 0.0277(6) 0.0278(6) 0.0213(5) -0.0004(4) 0.0098(5) -0.0035(5)
C26 0.0325(7) 0.0330(6) 0.0282(6) 0.0019(5) 0.0085(5) -0.0121(5)
C27 0.0392(7) 0.0237(6) 0.0237(6) -0.0013(5) 0.0029(5) -0.0080(5)
C28 0.0344(6) 0.0241(5) 0.0190(5) -0.0021(4) 0.0051(5) 0.0033(5)
C29 0.0239(5) 0.0229(5) 0.0184(5) 0.0007(4) 0.0062(4) 0.0024(4)
C22 0.0270(6) 0.0228(5) 0.0243(6) -0.0026(4) 0.0079(5) 0.0063(4)
C12 0.0241(5) 0.0168(5) 0.0178(5) 0.0008(4) 0.0088(4) -0.0013(4)
C11 0.0326(6) 0.0144(5) 0.0174(5) 0.0009(4) 0.0092(4) 0.0008(4)
C14 0.0286(6) 0.0175(5) 0.0207(5) 0.0010(4) 0.0120(4) -0.0040(4)
C13 0.0315(6) 0.0222(5) 0.0188(5) 0.0017(4) 0.0128(5) 0.0040(4)
C2 0.0235(5) 0.0233(5) 0.0181(5) 0.0025(4) 0.0075(4) 0.0035(4)
C1 0.0203(5) 0.0211(5) 0.0183(5) 0.0042(4) 0.0075(4) 0.0019(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
O10 N3 1.2232(13) . ?
O7 C15 1.3447(14) . ?
O7 C10 1.4460(13) . ?
O3 C7 1.3346(13) . ?
O3 C8 1.4509(13) . ?
O1 N1 1.2287(14) . ?
O9 N3 1.2270(12) . ?
O6 C14 1.3599(13) . ?
O6 C11 1.4359(13) . ?
O5 C14 1.2003(14) . ?
O4 C7 1.2071(13) . ?
O2 N1 1.2274(14) . ?
O8 C15 1.2086(14) . ?
N3 C19 1.4724(15) . ?
N1 C3 1.4732(15) . ?
N2 C12 1.4699(13) . ?
N2 C9 1.4708(13) . ?
N2 C23 1.4793(13) . ?
C19 C18 1.3851(16) . ?
C19 C20 1.3862(15) . ?
C20 C21 1.3862(16) . ?
C20 H20 0.9500 . ?
C21 C16 1.3935(15) . ?
C21 H21 0.9500 . ?
C16 C17 1.3956(16) . ?
C16 C15 1.4924(16) . ?
C10 C11 1.5249(16) . ?
C10 C9 1.5292(15) . ?
C10 H10 1.0000 . ?
C9 C8 1.5143(15) . ?
C9 H9 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.4938(15) . ?
C6 C5 1.3921(15) . ?
C6 C1 1.3958(15) . ?
C5 C4 1.3875(17) . ?
C5 H5 0.9500 . ?
C4 C3 1.3830(16) . ?
C4 H4 0.9500 . ?
C3 C2 1.3859(16) . ?
C18 C17 1.3813(18) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C23 C22 1.5259(15) . ?
C23 C24 1.5267(15) . ?
C23 H23 1.0000 . ?
C24 C25 1.3973(16) . ?
C24 C29 1.3981(15) . ?
C25 C26 1.3914(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.3851(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3863(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3935(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 C13 1.5321(15) . ?
C12 C11 1.5417(15) . ?
C12 H12 1.0000 . ?
C11 H11 1.0000 . ?
C14 C13 1.5074(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C2 C1 1.3854(16) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
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
C15 O7 C10 117.68(8) . . ?
C7 O3 C8 115.07(8) . . ?
C14 O6 C11 110.86(8) . . ?
O10 N3 O9 123.31(11) . . ?
O10 N3 C19 118.75(9) . . ?
O9 N3 C19 117.93(10) . . ?
O2 N1 O1 124.21(11) . . ?
O2 N1 C3 117.95(10) . . ?
O1 N1 C3 117.84(10) . . ?
C12 N2 C9 107.84(8) . . ?
C12 N2 C23 116.75(8) . . ?
C9 N2 C23 116.89(8) . . ?
C18 C19 C20 123.07(11) . . ?
C18 C19 N3 118.51(10) . . ?
C20 C19 N3 118.39(10) . . ?
C19 C20 C21 118.33(10) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C16 119.82(10) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C21 C16 C17 120.29(11) . . ?
C21 C16 C15 122.12(10) . . ?
C17 C16 C15 117.48(10) . . ?
O8 C15 O7 124.77(11) . . ?
O8 C15 C16 124.17(11) . . ?
O7 C15 C16 110.98(9) . . ?
O7 C10 C11 106.31(8) . . ?
O7 C10 C9 111.77(8) . . ?
C11 C10 C9 100.23(9) . . ?
O7 C10 H10 112.6 . . ?
C11 C10 H10 112.6 . . ?
C9 C10 H10 112.6 . . ?
N2 C9 C8 114.06(8) . . ?
N2 C9 C10 102.02(8) . . ?
C8 C9 C10 116.89(9) . . ?
N2 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
O3 C8 C9 108.46(8) . . ?
O3 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O4 C7 O3 124.14(10) . . ?
O4 C7 C6 124.18(10) . . ?
O3 C7 C6 111.68(9) . . ?
C5 C6 C1 120.87(10) . . ?
C5 C6 C7 117.82(10) . . ?
C1 C6 C7 121.31(10) . . ?
C4 C5 C6 120.02(10) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 C4 C5 118.12(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C3 C2 122.89(11) . . ?
C4 C3 N1 118.75(10) . . ?
C2 C3 N1 118.36(10) . . ?
C17 C18 C19 117.82(10) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C18 C17 C16 120.54(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N2 C23 C22 108.94(9) . . ?
N2 C23 C24 113.45(8) . . ?
C22 C23 C24 113.92(9) . . ?
N2 C23 H23 106.7 . . ?
C22 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
C25 C24 C29 118.24(10) . . ?
C25 C24 C23 122.33(10) . . ?
C29 C24 C23 119.42(10) . . ?
C26 C25 C24 120.57(11) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.55(12) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.64(11) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 119.94(11) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.03(11) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C12 C13 114.73(9) . . ?
N2 C12 C11 104.67(9) . . ?
C13 C12 C11 103.20(9) . . ?
N2 C12 H12 111.2 . . ?
C13 C12 H12 111.2 . . ?
C11 C12 H12 111.2 . . ?
O6 C11 C10 113.43(9) . . ?
O6 C11 C12 107.77(9) . . ?
C10 C11 C12 104.87(8) . . ?
O6 C11 H11 110.2 . . ?
C10 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
O5 C14 O6 120.27(11) . . ?
O5 C14 C13 128.95(11) . . ?
O6 C14 C13 110.77(9) . . ?
C14 C13 C12 105.31(9) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C1 C2 C3 118.68(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C1 C6 119.41(10) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043