# 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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H27 N O3'
_chemical_formula_weight         317.42

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'
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'

_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                   11.6091(5)
_cell_length_b                   9.1582(4)
_cell_length_c                   17.5280(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1520(10)
_cell_angle_gamma                90.00
_cell_volume                     1856.02(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21019
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3264
_reflns_number_gt                2640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1178P)^2^+0.6987P] 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         3264
_refine_ls_number_parameters     208
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
O1 O 1.0751(2) 0.1738(2) 0.09008(13) 0.1004(8) Uani 1 1 d . . .
O2 O 0.95443(17) 0.13004(17) 0.17973(11) 0.0726(6) Uani 1 1 d . . .
O3 O 0.78229(16) 0.73303(19) 0.19763(12) 0.0769(6) Uani 1 1 d . . .
N1 N 0.3721(2) 0.4673(5) 0.1236(2) 0.1303(14) Uani 1 1 d . . .
C1 C 0.81977(18) 0.6116(2) 0.18724(13) 0.0542(6) Uani 1 1 d . . .
C2 C 0.79021(18) 0.5316(2) 0.11093(12) 0.0507(5) Uani 1 1 d . . .
C3 C 0.84422(18) 0.3765(2) 0.11521(12) 0.0486(5) Uani 1 1 d . . .
H3A H 0.8079 0.3236 0.1553 0.058 Uiso 1 1 calc R . .
C4 C 0.97439(18) 0.3832(2) 0.14025(13) 0.0508(5) Uani 1 1 d . . .
H4A H 1.0120 0.4293 0.0986 0.061 Uiso 1 1 calc R . .
C5 C 1.0332(2) 0.2349(3) 0.15632(15) 0.0642(7) Uani 1 1 d . . .
C6 C 1.1283(3) 0.2650(4) 0.2193(2) 0.0952(10) Uani 1 1 d . . .
H6A H 1.1520 0.1763 0.2466 0.114 Uiso 1 1 calc R . .
H6B H 1.1951 0.3091 0.1991 0.114 Uiso 1 1 calc R . .
C7 C 1.0708(3) 0.3697(4) 0.27015(19) 0.0935(10) Uani 1 1 d . . .
H7A H 1.1277 0.4211 0.3040 0.112 Uiso 1 1 calc R . .
H7B H 1.0179 0.3188 0.3007 0.112 Uiso 1 1 calc R . .
C8 C 1.0051(2) 0.4761(3) 0.21380(15) 0.0636(6) Uani 1 1 d . . .
C9 C 0.8956(2) 0.5334(3) 0.24647(14) 0.0648(6) Uani 1 1 d . . .
H9A H 0.8535 0.4522 0.2661 0.078 Uiso 1 1 calc R . .
H9B H 0.9172 0.5992 0.2887 0.078 Uiso 1 1 calc R . .
C10 C 0.9951(4) -0.0084(3) 0.1562(3) 0.1183(14) Uani 1 1 d . . .
H10A H 0.9318 -0.0655 0.1317 0.142 Uiso 1 1 calc R . .
H10B H 1.0300 -0.0624 0.1999 0.142 Uiso 1 1 calc R . .
C11 C 1.0806(5) 0.0220(4) 0.1022(3) 0.1343(18) Uani 1 1 d . . .
H11A H 1.1572 -0.0067 0.1235 0.161 Uiso 1 1 calc R . .
H11B H 1.0621 -0.0302 0.0546 0.161 Uiso 1 1 calc R . .
C12 C 1.0827(2) 0.6054(3) 0.1954(2) 0.0941(10) Uani 1 1 d . . .
H12A H 1.1011 0.6622 0.2410 0.141 Uiso 1 1 calc R . .
H12B H 1.0427 0.6656 0.1568 0.141 Uiso 1 1 calc R . .
H12C H 1.1528 0.5692 0.1771 0.141 Uiso 1 1 calc R . .
C13 C 0.6572(2) 0.5300(3) 0.09577(14) 0.0669(7) Uani 1 1 d . . .
H13A H 0.6303 0.6300 0.0902 0.080 Uiso 1 1 calc R . .
H13B H 0.6368 0.4807 0.0475 0.080 Uiso 1 1 calc R . .
C14 C 0.5949(2) 0.4579(4) 0.15594(17) 0.0772(8) Uani 1 1 d . . .
H14A H 0.6208 0.3575 0.1617 0.093 Uiso 1 1 calc R . .
H14B H 0.6137 0.5073 0.2044 0.093 Uiso 1 1 calc R . .
C15 C 0.4692(3) 0.4601(5) 0.13750(18) 0.0916(10) Uani 1 1 d . . .
C16 C 0.8187(2) 0.2882(3) 0.04008(15) 0.0722(7) Uani 1 1 d U . .
H16A H 0.7942 0.3555 -0.0010 0.087 Uiso 1 1 calc R . .
H16B H 0.8898 0.2424 0.0273 0.087 Uiso 1 1 calc R . .
C17 C 0.7290(4) 0.1738(5) 0.0436(3) 0.1291(16) Uani 1 1 d U . .
H17A H 0.7409 0.1111 0.0853 0.155 Uiso 1 1 calc R . .
C18 C 0.6425(6) 0.1477(9) 0.0014(5) 0.218(4) Uani 1 1 d U . .
H18A H 0.6240 0.2053 -0.0417 0.261 Uiso 1 1 calc R . .
H18B H 0.5947 0.0703 0.0122 0.261 Uiso 1 1 calc R . .
C19 C 0.8338(2) 0.6258(3) 0.04682(15) 0.0695(7) Uani 1 1 d . . .
H19A H 0.7980 0.7202 0.0469 0.104 Uiso 1 1 calc R . .
H19B H 0.8145 0.5793 -0.0017 0.104 Uiso 1 1 calc R . .
H19C H 0.9162 0.6365 0.0553 0.104 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
O1 0.1236(18) 0.0873(14) 0.0994(15) 0.0192(12) 0.0615(13) 0.0483(13)
O2 0.0927(13) 0.0441(9) 0.0851(12) 0.0083(8) 0.0305(10) 0.0015(8)
O3 0.0804(12) 0.0552(10) 0.0960(13) -0.0202(9) 0.0128(10) 0.0080(8)
N1 0.0557(16) 0.226(4) 0.109(2) -0.020(2) 0.0049(14) -0.014(2)
C1 0.0508(11) 0.0493(12) 0.0644(14) -0.0089(10) 0.0158(10) -0.0051(9)
C2 0.0485(11) 0.0538(12) 0.0510(12) -0.0025(9) 0.0111(9) 0.0006(9)
C3 0.0522(11) 0.0458(11) 0.0500(11) -0.0055(8) 0.0164(9) -0.0052(9)
C4 0.0498(11) 0.0441(11) 0.0607(13) 0.0057(9) 0.0172(9) -0.0012(9)
C5 0.0667(14) 0.0519(13) 0.0772(16) 0.0090(11) 0.0249(12) 0.0096(11)
C6 0.0732(18) 0.0775(19) 0.133(3) 0.0234(19) -0.0034(18) 0.0165(15)
C7 0.095(2) 0.087(2) 0.092(2) -0.0032(17) -0.0280(17) 0.0120(17)
C8 0.0554(13) 0.0529(13) 0.0804(16) -0.0037(11) -0.0052(11) -0.0026(10)
C9 0.0744(15) 0.0623(14) 0.0570(13) -0.0145(11) 0.0019(11) -0.0060(12)
C10 0.169(4) 0.0476(16) 0.143(3) -0.0054(18) 0.038(3) 0.0151(19)
C11 0.210(5) 0.090(2) 0.110(3) 0.005(2) 0.056(3) 0.074(3)
C12 0.0598(15) 0.0644(16) 0.156(3) -0.0149(18) -0.0004(17) -0.0140(13)
C13 0.0568(14) 0.0815(17) 0.0627(14) -0.0076(12) 0.0071(11) 0.0027(12)
C14 0.0636(15) 0.094(2) 0.0752(17) 0.0082(14) 0.0116(13) -0.0012(14)
C15 0.0629(18) 0.135(3) 0.0788(19) -0.0165(18) 0.0147(14) -0.0106(17)
C16 0.0793(16) 0.0745(16) 0.0645(15) -0.0244(13) 0.0157(12) -0.0041(13)
C17 0.130(3) 0.128(3) 0.132(3) -0.073(3) 0.024(3) -0.050(3)
C18 0.178(5) 0.261(8) 0.214(7) -0.121(6) 0.013(5) -0.115(6)
C19 0.0725(16) 0.0703(15) 0.0673(15) 0.0136(12) 0.0157(12) 0.0067(12)

_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
O1 C11 1.406(4) . ?
O1 C5 1.414(3) . ?
O2 C5 1.412(3) . ?
O2 C10 1.427(4) . ?
O3 C1 1.214(3) . ?
N1 C15 1.134(4) . ?
C1 C9 1.484(4) . ?
C1 C2 1.536(3) . ?
C2 C19 1.538(3) . ?
C2 C13 1.543(3) . ?
C2 C3 1.552(3) . ?
C3 C4 1.537(3) . ?
C3 C16 1.551(3) . ?
C3 H3A 0.9800 . ?
C4 C5 1.535(3) . ?
C4 C8 1.559(3) . ?
C4 H4A 0.9800 . ?
C5 C6 1.515(5) . ?
C6 C7 1.505(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.540(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.533(4) . ?
C8 C12 1.540(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.458(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.486(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.466(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.482(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.217(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
C11 O1 C5 106.3(2) . . ?
C5 O2 C10 106.3(2) . . ?
O3 C1 C9 122.4(2) . . ?
O3 C1 C2 120.8(2) . . ?
C9 C1 C2 116.82(19) . . ?
C1 C2 C19 107.85(19) . . ?
C1 C2 C13 107.24(17) . . ?
C19 C2 C13 105.63(19) . . ?
C1 C2 C3 109.67(18) . . ?
C19 C2 C3 112.98(17) . . ?
C13 C2 C3 113.15(19) . . ?
C4 C3 C16 111.81(18) . . ?
C4 C3 C2 111.12(16) . . ?
C16 C3 C2 113.0(2) . . ?
C4 C3 H3A 106.8 . . ?
C16 C3 H3A 106.8 . . ?
C2 C3 H3A 106.8 . . ?
C5 C4 C3 115.29(18) . . ?
C5 C4 C8 105.45(19) . . ?
C3 C4 C8 113.82(17) . . ?
C5 C4 H4A 107.3 . . ?
C3 C4 H4A 107.3 . . ?
C8 C4 H4A 107.3 . . ?
O2 C5 O1 104.4(2) . . ?
O2 C5 C6 111.1(2) . . ?
O1 C5 C6 112.9(2) . . ?
O2 C5 C4 111.48(18) . . ?
O1 C5 C4 112.3(2) . . ?
C6 C5 C4 104.8(2) . . ?
C7 C6 C5 102.4(2) . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C6 C7 C8 104.1(3) . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
C9 C8 C12 109.6(2) . . ?
C9 C8 C7 110.9(2) . . ?
C12 C8 C7 110.8(2) . . ?
C9 C8 C4 111.11(19) . . ?
C12 C8 C4 110.0(2) . . ?
C7 C8 C4 104.4(2) . . ?
C1 C9 C8 111.3(2) . . ?
C1 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C1 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C10 C11 106.3(3) . . ?
O2 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
O2 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O1 C11 C10 105.2(3) . . ?
O1 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
O1 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C2 115.2(2) . . ?
C14 C13 H13A 108.5 . . ?
C2 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 112.1(2) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N1 C15 C14 177.4(4) . . ?
C17 C16 C3 114.5(2) . . ?
C17 C16 H16A 108.6 . . ?
C3 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C3 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 131.1(7) . . ?
C18 C17 H17A 114.4 . . ?
C16 C17 H17A 114.4 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O3 C1 C2 C19 59.5(3) . . . . ?
C9 C1 C2 C19 -120.4(2) . . . . ?
O3 C1 C2 C13 -53.9(3) . . . . ?
C9 C1 C2 C13 126.2(2) . . . . ?
O3 C1 C2 C3 -177.10(19) . . . . ?
C9 C1 C2 C3 3.0(3) . . . . ?
C1 C2 C3 C4 -53.2(2) . . . . ?
C19 C2 C3 C4 67.1(2) . . . . ?
C13 C2 C3 C4 -172.90(16) . . . . ?
C1 C2 C3 C16 -179.84(17) . . . . ?
C19 C2 C3 C16 -59.5(2) . . . . ?
C13 C2 C3 C16 60.5(2) . . . . ?
C16 C3 C4 C5 -60.3(3) . . . . ?
C2 C3 C4 C5 172.46(18) . . . . ?
C16 C3 C4 C8 177.7(2) . . . . ?
C2 C3 C4 C8 50.4(2) . . . . ?
C10 O2 C5 O1 29.9(3) . . . . ?
C10 O2 C5 C6 -92.2(3) . . . . ?
C10 O2 C5 C4 151.3(3) . . . . ?
C11 O1 C5 O2 -34.7(4) . . . . ?
C11 O1 C5 C6 86.1(4) . . . . ?
C11 O1 C5 C4 -155.6(3) . . . . ?
C3 C4 C5 O2 -27.5(3) . . . . ?
C8 C4 C5 O2 98.9(2) . . . . ?
C3 C4 C5 O1 89.3(2) . . . . ?
C8 C4 C5 O1 -144.3(2) . . . . ?
C3 C4 C5 C6 -147.8(2) . . . . ?
C8 C4 C5 C6 -21.4(3) . . . . ?
O2 C5 C6 C7 -80.6(3) . . . . ?
O1 C5 C6 C7 162.5(2) . . . . ?
C4 C5 C6 C7 40.0(3) . . . . ?
C5 C6 C7 C8 -43.1(3) . . . . ?
C6 C7 C8 C9 149.3(2) . . . . ?
C6 C7 C8 C12 -88.8(3) . . . . ?
C6 C7 C8 C4 29.6(3) . . . . ?
C5 C4 C8 C9 -124.4(2) . . . . ?
C3 C4 C8 C9 2.9(3) . . . . ?
C5 C4 C8 C12 114.0(2) . . . . ?
C3 C4 C8 C12 -118.6(2) . . . . ?
C5 C4 C8 C7 -4.9(3) . . . . ?
C3 C4 C8 C7 122.5(2) . . . . ?
O3 C1 C9 C8 -129.0(2) . . . . ?
C2 C1 C9 C8 50.9(3) . . . . ?
C12 C8 C9 C1 68.8(3) . . . . ?
C7 C8 C9 C1 -168.6(2) . . . . ?
C4 C8 C9 C1 -53.0(3) . . . . ?
C5 O2 C10 C11 -14.2(5) . . . . ?
C5 O1 C11 C10 25.6(5) . . . . ?
O2 C10 C11 O1 -6.9(5) . . . . ?
C1 C2 C13 C14 -58.8(3) . . . . ?
C19 C2 C13 C14 -173.7(2) . . . . ?
C3 C2 C13 C14 62.2(3) . . . . ?
C2 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 N1 -67(8) . . . . ?
C4 C3 C16 C17 129.6(3) . . . . ?
C2 C3 C16 C17 -104.2(3) . . . . ?
C3 C16 C17 C18 128.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 956040'