# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

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#                                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.
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#  fide research purposes only. It may contain copyright material
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data_cd212716

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H31 N O5'
_chemical_formula_weight         545.61

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)/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                   12.8473(13)
_cell_length_b                   14.8635(14)
_cell_length_c                   16.0931(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.307(2)
_cell_angle_gamma                90.00
_cell_volume                     2822.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4971
_cell_measurement_theta_min      4.408
_cell_measurement_theta_max      54.639

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.33756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16333
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5526
_reflns_number_gt                4386
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0802P)^2^+0.3368P] 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     SHELXL
_refine_ls_extinction_coef       0.0138(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5526
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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
N1 N 0.27749(11) 0.40975(9) 1.00556(10) 0.0404(3) Uani 1 1 d . . .
O1 O 0.09554(12) 0.36315(9) 1.15370(10) 0.0598(4) Uani 1 1 d . . .
O2 O 0.04520(12) 0.21351(9) 0.79627(10) 0.0575(4) Uani 1 1 d . . .
O3 O 0.64630(10) 0.53072(8) 1.19885(10) 0.0535(4) Uani 1 1 d . . .
O4 O 0.59141(11) 0.68774(9) 1.11103(11) 0.0602(4) Uani 1 1 d . . .
O5 O 0.38441(11) 0.71815(9) 0.98817(10) 0.0590(4) Uani 1 1 d . . .
C1 C 0.09430(13) 0.26345(9) 1.03219(11) 0.0352(4) Uani 1 1 d . . .
C2 C 0.14718(15) 0.32642(10) 1.11505(12) 0.0413(4) Uani 1 1 d . . .
C3 C 0.27263(15) 0.33204(12) 1.14062(12) 0.0462(4) Uani 1 1 d . . .
H3A H 0.3117 0.2840 1.1820 0.055 Uiso 1 1 calc R . .
H3B H 0.3021 0.3894 1.1690 0.055 Uiso 1 1 calc R . .
C4 C 0.28669(14) 0.32252(11) 1.05198(12) 0.0405(4) Uani 1 1 d . . .
H4 H 0.3577 0.2918 1.0605 0.049 Uiso 1 1 calc R . .
C5 C 0.18157(14) 0.26914(10) 0.98584(12) 0.0379(4) Uani 1 1 d . . .
H5 H 0.2040 0.2087 0.9750 0.045 Uiso 1 1 calc R . .
C6 C 0.14386(14) 0.32469(11) 0.90054(12) 0.0385(4) Uani 1 1 d . . .
C7 C 0.20275(13) 0.40201(11) 0.91837(11) 0.0390(4) Uani 1 1 d . . .
H7 H 0.1932 0.4461 0.8750 0.047 Uiso 1 1 calc R . .
C8 C 0.07116(14) 0.29348(12) 0.81145(12) 0.0422(4) Uani 1 1 d . . .
C9 C 0.02901(14) 0.35963(12) 0.73553(12) 0.0442(4) Uani 1 1 d . . .
C10 C 0.02179(17) 0.33301(15) 0.65088(13) 0.0558(5) Uani 1 1 d . . .
H10 H 0.0456 0.2756 0.6434 0.067 Uiso 1 1 calc R . .
C11 C -0.0198(2) 0.38982(19) 0.57810(16) 0.0735(7) Uani 1 1 d . . .
H11 H -0.0239 0.3710 0.5218 0.088 Uiso 1 1 calc R . .
C12 C -0.0555(2) 0.47467(19) 0.58851(17) 0.0779(7) Uani 1 1 d . . .
H12 H -0.0835 0.5134 0.5392 0.093 Uiso 1 1 calc R . .
C13 C -0.04999(19) 0.50258(15) 0.67172(16) 0.0652(6) Uani 1 1 d . . .
H13 H -0.0744 0.5600 0.6785 0.078 Uiso 1 1 calc R . .
C14 C -0.00825(15) 0.44539(13) 0.74505(14) 0.0515(5) Uani 1 1 d . . .
H14 H -0.0050 0.4642 0.8011 0.062 Uiso 1 1 calc R . .
C15 C 0.35648(13) 0.48062(10) 1.03782(11) 0.0368(4) Uani 1 1 d . . .
C16 C 0.32658(14) 0.56457(11) 0.99798(11) 0.0403(4) Uani 1 1 d . . .
H16 H 0.2544 0.5742 0.9537 0.048 Uiso 1 1 calc R . .
C17 C 0.40483(15) 0.63389(11) 1.02457(12) 0.0405(4) Uani 1 1 d . . .
C18 C 0.51186(14) 0.62038(11) 1.09111(12) 0.0413(4) Uani 1 1 d . . .
C19 C 0.53913(13) 0.53701(11) 1.13315(12) 0.0393(4) Uani 1 1 d . . .
C20 C 0.46186(14) 0.46657(11) 1.10734(12) 0.0398(4) Uani 1 1 d . . .
H20 H 0.4803 0.4110 1.1361 0.048 Uiso 1 1 calc R . .
C21 C 0.09110(13) 0.17208(10) 1.07623(12) 0.0373(4) Uani 1 1 d . . .
C22 C 0.16202(17) 0.10076(11) 1.08273(16) 0.0559(5) Uani 1 1 d . . .
H22 H 0.2191 0.1067 1.0612 0.067 Uiso 1 1 calc R . .
C23 C 0.1494(2) 0.01977(12) 1.12111(19) 0.0672(6) Uani 1 1 d . . .
H23 H 0.1985 -0.0275 1.1250 0.081 Uiso 1 1 calc R . .
C24 C 0.06738(17) 0.00844(12) 1.15280(14) 0.0556(5) Uani 1 1 d . . .
H24 H 0.0573 -0.0469 1.1755 0.067 Uiso 1 1 calc R . .
C25 C -0.00110(17) 0.08038(13) 1.15087(14) 0.0540(5) Uani 1 1 d . . .
H25 H -0.0560 0.0745 1.1746 0.065 Uiso 1 1 calc R . .
C26 C 0.01179(16) 0.16107(12) 1.11372(13) 0.0469(4) Uani 1 1 d . . .
H26 H -0.0341 0.2094 1.1139 0.056 Uiso 1 1 calc R . .
C27 C -0.02409(13) 0.29125(10) 0.96756(11) 0.0342(4) Uani 1 1 d . . .
C28 C -0.10171(15) 0.22749(12) 0.91650(12) 0.0429(4) Uani 1 1 d . . .
H28 H -0.0823 0.1669 0.9245 0.052 Uiso 1 1 calc R . .
C29 C -0.20683(17) 0.25199(15) 0.85424(13) 0.0559(5) Uani 1 1 d . . .
H29 H -0.2580 0.2080 0.8213 0.067 Uiso 1 1 calc R . .
C30 C -0.23638(18) 0.34129(16) 0.84064(15) 0.0618(6) Uani 1 1 d . . .
H30 H -0.3074 0.3581 0.7985 0.074 Uiso 1 1 calc R . .
C31 C -0.16059(18) 0.40501(14) 0.88956(16) 0.0606(6) Uani 1 1 d . . .
H31 H -0.1798 0.4656 0.8801 0.073 Uiso 1 1 calc R . .
C32 C -0.05567(15) 0.38058(11) 0.95298(14) 0.0485(5) Uani 1 1 d . . .
H32 H -0.0055 0.4249 0.9864 0.058 Uiso 1 1 calc R . .
C33 C 0.68200(17) 0.44734(14) 1.24325(16) 0.0634(6) Uani 1 1 d . . .
H33A H 0.6336 0.4309 1.2734 0.095 Uiso 1 1 calc R . .
H33B H 0.7587 0.4525 1.2868 0.095 Uiso 1 1 calc R . .
H33C H 0.6780 0.4020 1.1996 0.095 Uiso 1 1 calc R . .
C34 C 0.5994(4) 0.7430(2) 1.1824(2) 0.1243(14) Uani 1 1 d . . .
H34A H 0.5255 0.7650 1.1734 0.186 Uiso 1 1 calc R . .
H34B H 0.6484 0.7928 1.1855 0.186 Uiso 1 1 calc R . .
H34C H 0.6299 0.7094 1.2379 0.186 Uiso 1 1 calc R . .
C35 C 0.27182(19) 0.74340(14) 0.93855(17) 0.0659(6) Uani 1 1 d . . .
H35A H 0.2415 0.7088 0.8837 0.099 Uiso 1 1 calc R . .
H35B H 0.2688 0.8062 0.9239 0.099 Uiso 1 1 calc R . .
H35C H 0.2279 0.7325 0.9739 0.099 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
N1 0.0400(7) 0.0369(7) 0.0418(8) -0.0004(6) 0.0134(6) -0.0074(6)
O1 0.0682(9) 0.0579(8) 0.0589(9) -0.0204(7) 0.0312(8) -0.0053(7)
O2 0.0738(9) 0.0452(7) 0.0560(9) -0.0159(6) 0.0284(7) -0.0151(6)
O3 0.0368(7) 0.0523(8) 0.0608(9) 0.0038(6) 0.0079(6) -0.0055(5)
O4 0.0515(8) 0.0491(7) 0.0777(10) -0.0028(7) 0.0234(7) -0.0200(6)
O5 0.0531(8) 0.0447(7) 0.0744(10) 0.0162(7) 0.0201(7) -0.0026(6)
C1 0.0374(8) 0.0277(7) 0.0418(9) -0.0031(6) 0.0171(7) -0.0005(6)
C2 0.0507(10) 0.0324(8) 0.0399(10) -0.0012(7) 0.0168(8) -0.0037(7)
C3 0.0463(10) 0.0449(10) 0.0405(10) 0.0025(8) 0.0099(8) -0.0084(7)
C4 0.0354(8) 0.0352(8) 0.0485(10) 0.0015(7) 0.0140(7) -0.0017(6)
C5 0.0375(8) 0.0321(8) 0.0445(10) -0.0053(7) 0.0166(7) -0.0014(6)
C6 0.0385(8) 0.0392(8) 0.0415(10) -0.0064(7) 0.0199(8) -0.0051(7)
C7 0.0401(9) 0.0406(9) 0.0378(9) -0.0020(7) 0.0170(7) -0.0049(7)
C8 0.0411(9) 0.0466(9) 0.0460(10) -0.0124(8) 0.0248(8) -0.0086(7)
C9 0.0401(9) 0.0542(10) 0.0411(10) -0.0089(8) 0.0191(8) -0.0143(7)
C10 0.0595(12) 0.0668(12) 0.0468(12) -0.0120(9) 0.0272(10) -0.0187(9)
C11 0.0872(17) 0.0940(18) 0.0462(13) -0.0016(12) 0.0338(12) -0.0204(14)
C12 0.0755(15) 0.098(2) 0.0589(15) 0.0255(14) 0.0254(12) -0.0106(13)
C13 0.0627(13) 0.0652(13) 0.0699(16) 0.0109(11) 0.0288(12) -0.0011(10)
C14 0.0499(10) 0.0578(11) 0.0490(11) -0.0036(9) 0.0220(9) -0.0054(8)
C15 0.0363(8) 0.0370(8) 0.0410(9) -0.0049(7) 0.0195(7) -0.0060(6)
C16 0.0360(8) 0.0450(9) 0.0398(10) -0.0001(7) 0.0151(7) -0.0017(7)
C17 0.0443(9) 0.0367(8) 0.0465(10) 0.0016(7) 0.0243(8) -0.0017(7)
C18 0.0386(9) 0.0390(9) 0.0507(11) -0.0068(7) 0.0224(8) -0.0094(7)
C19 0.0331(8) 0.0438(9) 0.0427(10) -0.0043(7) 0.0170(7) -0.0021(6)
C20 0.0389(9) 0.0371(8) 0.0453(10) -0.0018(7) 0.0187(8) -0.0015(6)
C21 0.0363(8) 0.0308(8) 0.0410(9) -0.0006(7) 0.0111(7) -0.0021(6)
C22 0.0538(11) 0.0349(9) 0.0893(16) 0.0065(9) 0.0391(11) 0.0028(8)
C23 0.0700(13) 0.0331(9) 0.1025(19) 0.0125(10) 0.0383(13) 0.0103(9)
C24 0.0653(12) 0.0372(9) 0.0596(13) 0.0097(8) 0.0195(10) -0.0075(8)
C25 0.0593(11) 0.0545(11) 0.0512(12) 0.0114(9) 0.0251(9) -0.0032(9)
C26 0.0514(10) 0.0437(9) 0.0492(11) 0.0093(8) 0.0236(9) 0.0076(8)
C27 0.0389(8) 0.0315(8) 0.0362(9) 0.0011(6) 0.0193(7) 0.0024(6)
C28 0.0485(10) 0.0412(9) 0.0370(9) -0.0043(7) 0.0147(8) -0.0002(7)
C29 0.0491(11) 0.0741(14) 0.0375(10) -0.0047(9) 0.0098(9) -0.0044(9)
C30 0.0462(11) 0.0901(16) 0.0461(12) 0.0190(11) 0.0149(9) 0.0181(10)
C31 0.0594(12) 0.0525(11) 0.0772(15) 0.0231(11) 0.0350(11) 0.0224(9)
C32 0.0476(10) 0.0344(8) 0.0676(13) 0.0041(8) 0.0271(9) 0.0053(7)
C33 0.0484(11) 0.0595(12) 0.0703(15) 0.0076(11) 0.0106(10) 0.0059(9)
C34 0.178(4) 0.094(2) 0.096(2) -0.0470(18) 0.049(2) -0.078(2)
C35 0.0636(13) 0.0593(12) 0.0742(16) 0.0198(11) 0.0268(12) 0.0135(10)

_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
N1 C7 1.356(2) . ?
N1 C15 1.411(2) . ?
N1 C4 1.478(2) . ?
O1 C2 1.205(2) . ?
O2 C8 1.233(2) . ?
O3 C19 1.368(2) . ?
O3 C33 1.413(2) . ?
O4 C18 1.3749(19) . ?
O4 C34 1.382(3) . ?
O5 C17 1.363(2) . ?
O5 C35 1.399(2) . ?
C1 C27 1.521(2) . ?
C1 C21 1.540(2) . ?
C1 C2 1.549(2) . ?
C1 C5 1.576(2) . ?
C2 C3 1.500(3) . ?
C3 C4 1.514(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.565(2) . ?
C4 H4 0.9800 . ?
C5 C6 1.508(2) . ?
C5 H5 0.9800 . ?
C6 C7 1.343(2) . ?
C6 C8 1.443(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.493(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.391(3) . ?
C10 C11 1.369(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.386(2) . ?
C15 C20 1.389(2) . ?
C16 C17 1.384(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(2) . ?
C18 C19 1.389(2) . ?
C19 C20 1.388(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(2) . ?
C21 C26 1.384(2) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.381(2) . ?
C27 C28 1.385(2) . ?
C28 C29 1.375(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C7 N1 C15 123.77(14) . . ?
C7 N1 C4 109.33(13) . . ?
C15 N1 C4 124.53(14) . . ?
C19 O3 C33 118.48(14) . . ?
C18 O4 C34 115.49(18) . . ?
C17 O5 C35 118.13(15) . . ?
C27 C1 C21 110.65(12) . . ?
C27 C1 C2 113.82(12) . . ?
C21 C1 C2 102.66(13) . . ?
C27 C1 C5 111.59(13) . . ?
C21 C1 C5 114.75(12) . . ?
C2 C1 C5 102.90(12) . . ?
O1 C2 C3 125.78(17) . . ?
O1 C2 C1 125.08(16) . . ?
C3 C2 C1 109.12(14) . . ?
C2 C3 C4 104.61(15) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N1 C4 C3 112.27(14) . . ?
N1 C4 C5 103.07(13) . . ?
C3 C4 C5 107.20(13) . . ?
N1 C4 H4 111.3 . . ?
C3 C4 H4 111.3 . . ?
C5 C4 H4 111.3 . . ?
C6 C5 C4 102.80(13) . . ?
C6 C5 C1 115.33(13) . . ?
C4 C5 C1 106.83(13) . . ?
C6 C5 H5 110.5 . . ?
C4 C5 H5 110.5 . . ?
C1 C5 H5 110.5 . . ?
C7 C6 C8 125.15(16) . . ?
C7 C6 C5 108.85(15) . . ?
C8 C6 C5 125.22(15) . . ?
C6 C7 N1 113.72(15) . . ?
C6 C7 H7 123.1 . . ?
N1 C7 H7 123.1 . . ?
O2 C8 C6 121.66(17) . . ?
O2 C8 C9 119.39(16) . . ?
C6 C8 C9 118.94(15) . . ?
C10 C9 C14 118.53(19) . . ?
C10 C9 C8 118.55(17) . . ?
C14 C9 C8 122.85(16) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 120.76(14) . . ?
C16 C15 N1 118.32(15) . . ?
C20 C15 N1 120.92(14) . . ?
C17 C16 C15 119.52(16) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O5 C17 C18 115.43(15) . . ?
O5 C17 C16 123.94(16) . . ?
C18 C17 C16 120.63(15) . . ?
O4 C18 C17 119.63(16) . . ?
O4 C18 C19 121.01(15) . . ?
C17 C18 C19 119.25(15) . . ?
O3 C19 C20 124.17(15) . . ?
O3 C19 C18 114.86(14) . . ?
C20 C19 C18 120.96(16) . . ?
C19 C20 C15 118.76(15) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
C22 C21 C26 117.12(16) . . ?
C22 C21 C1 125.28(15) . . ?
C26 C21 C1 117.59(14) . . ?
C21 C22 C23 120.74(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.36(18) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.79(17) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 119.99(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.82(17) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C32 C27 C28 117.56(16) . . ?
C32 C27 C1 121.62(15) . . ?
C28 C27 C1 120.67(14) . . ?
C29 C28 C27 121.34(17) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.12(19) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.33(18) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.68(18) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.95(18) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C1 C2 O1 35.7(2) . . . . ?
C21 C1 C2 O1 -83.9(2) . . . . ?
C5 C1 C2 O1 156.61(17) . . . . ?
C27 C1 C2 C3 -145.86(14) . . . . ?
C21 C1 C2 C3 94.51(15) . . . . ?
C5 C1 C2 C3 -24.94(17) . . . . ?
O1 C2 C3 C4 -149.55(18) . . . . ?
C1 C2 C3 C4 32.01(17) . . . . ?
C7 N1 C4 C3 -129.72(15) . . . . ?
C15 N1 C4 C3 67.3(2) . . . . ?
C7 N1 C4 C5 -14.69(17) . . . . ?
C15 N1 C4 C5 -177.71(14) . . . . ?
C2 C3 C4 N1 86.95(16) . . . . ?
C2 C3 C4 C5 -25.54(17) . . . . ?
N1 C4 C5 C6 13.59(16) . . . . ?
C3 C4 C5 C6 132.21(14) . . . . ?
N1 C4 C5 C1 -108.21(14) . . . . ?
C3 C4 C5 C1 10.41(17) . . . . ?
C27 C1 C5 C6 17.25(18) . . . . ?
C21 C1 C5 C6 144.13(14) . . . . ?
C2 C1 C5 C6 -105.19(15) . . . . ?
C27 C1 C5 C4 130.77(13) . . . . ?
C21 C1 C5 C4 -102.35(15) . . . . ?
C2 C1 C5 C4 8.34(16) . . . . ?
C4 C5 C6 C7 -8.65(17) . . . . ?
C1 C5 C6 C7 107.19(15) . . . . ?
C4 C5 C6 C8 161.61(15) . . . . ?
C1 C5 C6 C8 -82.55(19) . . . . ?
C8 C6 C7 N1 -170.69(15) . . . . ?
C5 C6 C7 N1 -0.4(2) . . . . ?
C15 N1 C7 C6 173.34(15) . . . . ?
C4 N1 C7 C6 10.2(2) . . . . ?
C7 C6 C8 O2 159.23(17) . . . . ?
C5 C6 C8 O2 -9.5(3) . . . . ?
C7 C6 C8 C9 -19.2(3) . . . . ?
C5 C6 C8 C9 172.13(14) . . . . ?
O2 C8 C9 C10 -36.9(2) . . . . ?
C6 C8 C9 C10 141.57(17) . . . . ?
O2 C8 C9 C14 140.07(18) . . . . ?
C6 C8 C9 C14 -41.5(2) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C8 C9 C10 C11 177.79(18) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C10 C9 C14 C13 -0.8(3) . . . . ?
C8 C9 C14 C13 -177.75(17) . . . . ?
C7 N1 C15 C16 32.2(2) . . . . ?
C4 N1 C15 C16 -167.17(15) . . . . ?
C7 N1 C15 C20 -147.39(16) . . . . ?
C4 N1 C15 C20 13.3(2) . . . . ?
C20 C15 C16 C17 3.4(2) . . . . ?
N1 C15 C16 C17 -176.18(15) . . . . ?
C35 O5 C17 C18 -163.92(18) . . . . ?
C35 O5 C17 C16 16.7(3) . . . . ?
C15 C16 C17 O5 178.56(16) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C34 O4 C18 C17 95.0(3) . . . . ?
C34 O4 C18 C19 -88.7(3) . . . . ?
O5 C17 C18 O4 -4.9(2) . . . . ?
C16 C17 C18 O4 174.43(16) . . . . ?
O5 C17 C18 C19 178.70(16) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C33 O3 C19 C20 0.6(3) . . . . ?
C33 O3 C19 C18 -178.24(17) . . . . ?
O4 C18 C19 O3 4.6(2) . . . . ?
C17 C18 C19 O3 -179.10(15) . . . . ?
O4 C18 C19 C20 -174.29(16) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
O3 C19 C20 C15 -178.20(16) . . . . ?
C18 C19 C20 C15 0.6(2) . . . . ?
C16 C15 C20 C19 -3.3(2) . . . . ?
N1 C15 C20 C19 176.28(15) . . . . ?
C27 C1 C21 C22 132.00(18) . . . . ?
C2 C1 C21 C22 -106.2(2) . . . . ?
C5 C1 C21 C22 4.6(2) . . . . ?
C27 C1 C21 C26 -49.1(2) . . . . ?
C2 C1 C21 C26 72.66(18) . . . . ?
C5 C1 C21 C26 -176.50(15) . . . . ?
C26 C21 C22 C23 3.4(3) . . . . ?
C1 C21 C22 C23 -177.72(19) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 -3.3(4) . . . . ?
C23 C24 C25 C26 2.6(3) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C22 C21 C26 C25 -4.1(3) . . . . ?
C1 C21 C26 C25 176.92(17) . . . . ?
C21 C1 C27 C32 148.81(16) . . . . ?
C2 C1 C27 C32 33.8(2) . . . . ?
C5 C1 C27 C32 -82.11(18) . . . . ?
C21 C1 C27 C28 -35.6(2) . . . . ?
C2 C1 C27 C28 -150.61(15) . . . . ?
C5 C1 C27 C28 93.46(17) . . . . ?
C32 C27 C28 C29 -0.7(3) . . . . ?
C1 C27 C28 C29 -176.42(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C27 1.0(3) . . . . ?
C28 C27 C32 C31 -0.2(3) . . . . ?
C1 C27 C32 C31 175.45(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 966745'