# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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.
#
data_12188a


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 N O3'
_chemical_formula_sum            'C28 H25 N O3'
_chemical_formula_weight         423.49
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.98880(14)
_cell_length_b                   6.81739(8)
_cell_length_c                   18.2750(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4821(14)
_cell_angle_gamma                90.00
_cell_volume                     1101.21(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10172
_cell_measurement_theta_min      4.9050
_cell_measurement_theta_max      66.9550

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7790
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)  
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15077
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.92
_diffrn_reflns_theta_max         66.95
_reflns_number_total             3864
_reflns_number_gt                3708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0440P)²+0.1065P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(15)
_refine_ls_number_reflns         3864
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.63730(16) 0.5461(2) 1.03037(8) 0.0331(3) Uani 1 1 d . . .
H1 H 0.5451 0.5434 1.0488 0.040 Uiso 1 1 calc R . .
C2 C 0.77530(16) 0.5464(2) 1.08042(7) 0.0328(3) Uani 1 1 d . . .
H2 H 0.7746 0.5460 1.1323 0.039 Uiso 1 1 calc R . .
C3 C 0.91205(16) 0.5474(2) 1.05643(7) 0.0291(3) Uani 1 1 d . . .
H3 H 1.0051 0.5477 1.0908 0.035 Uiso 1 1 calc R . .
C4 C 0.90883(14) 0.54808(19) 0.97961(7) 0.0249(3) Uani 1 1 d . . .
C5 C 0.77092(14) 0.55053(19) 0.92794(7) 0.0240(3) Uani 1 1 d . . .
C6 C 0.63376(15) 0.5497(2) 0.95435(7) 0.0278(3) Uani 1 1 d . . .
H6 H 0.5400 0.5516 0.9206 0.033 Uiso 1 1 calc R . .
C7 C 0.96462(14) 0.56366(18) 0.86537(7) 0.0237(3) Uani 1 1 d . . .
C8 C 0.81055(14) 0.56001(19) 0.85532(7) 0.0231(3) Uani 1 1 d . . .
C9 C 0.70590(14) 0.58611(18) 0.78183(6) 0.0234(3) Uani 1 1 d . . .
H9 H 0.6313 0.4759 0.7765 0.028 Uiso 1 1 calc R . .
C10 C 0.79689(14) 0.5668(2) 0.71667(7) 0.0244(3) Uani 1 1 d . . .
H10 H 0.7380 0.6361 0.6725 0.029 Uiso 1 1 calc R . .
C11 C 0.95461(15) 0.66510(19) 0.73514(7) 0.0254(3) Uani 1 1 d . . .
H11 H 0.9353 0.8051 0.7468 0.030 Uiso 1 1 calc R . .
C12 C 1.05662(14) 0.5820(2) 0.80552(7) 0.0266(3) Uani 1 1 d . . .
H12A H 1.0965 0.4520 0.7946 0.032 Uiso 1 1 calc R . .
H12B H 1.1434 0.6710 0.8218 0.032 Uiso 1 1 calc R . .
C13 C 1.18584(14) 0.5506(2) 0.97384(7) 0.0288(3) Uani 1 1 d . . .
H13A H 1.2073 0.6560 1.0107 0.043 Uiso 1 1 calc R . .
H13B H 1.2469 0.5697 0.9351 0.043 Uiso 1 1 calc R . .
H13C H 1.2109 0.4239 0.9983 0.043 Uiso 1 1 calc R . .
C14 C 0.80142(15) 0.3512(2) 0.69706(7) 0.0257(3) Uani 1 1 d . . .
C15 C 0.66442(15) 0.2789(2) 0.63880(7) 0.0271(3) Uani 1 1 d . . .
C16 C 0.5490(2) 0.0064(2) 0.57303(8) 0.0425(4) Uani 1 1 d . . .
H16A H 0.4515 0.0411 0.5863 0.064 Uiso 1 1 calc R . .
H16B H 0.5588 -0.1367 0.5720 0.064 Uiso 1 1 calc R . .
H16C H 0.5545 0.0600 0.5238 0.064 Uiso 1 1 calc R . .
C17 C 1.03188(15) 0.6707(2) 0.66742(7) 0.0274(3) Uani 1 1 d . . .
C18 C 1.01279(16) 0.8356(2) 0.62195(8) 0.0343(3) Uani 1 1 d . . .
H18 H 0.9498 0.9396 0.6327 0.041 Uiso 1 1 calc R . .
C19 C 1.08491(18) 0.8503(3) 0.56088(8) 0.0423(4) Uani 1 1 d . . .
H19 H 1.0713 0.9639 0.5303 0.051 Uiso 1 1 calc R . .
C20 C 1.17590(18) 0.7000(3) 0.54489(8) 0.0456(4) Uani 1 1 d . . .
H20 H 1.2260 0.7106 0.5036 0.055 Uiso 1 1 calc R . .
C21 C 1.19469(17) 0.5335(3) 0.58882(8) 0.0415(4) Uani 1 1 d . . .
H21 H 1.2566 0.4292 0.5772 0.050 Uiso 1 1 calc R . .
C22 C 1.12299(16) 0.5186(2) 0.64997(8) 0.0339(3) Uani 1 1 d . . .
H22 H 1.1362 0.4040 0.6800 0.041 Uiso 1 1 calc R . .
C23 C 0.61642(14) 0.77648(19) 0.77823(7) 0.0226(3) Uani 1 1 d . . .
C24 C 0.67200(16) 0.93877(19) 0.82024(7) 0.0273(3) Uani 1 1 d . . .
H24 H 0.7698 0.9330 0.8504 0.033 Uiso 1 1 calc R . .
C25 C 0.58769(17) 1.1089(2) 0.81900(7) 0.0301(3) Uani 1 1 d . . .
H25 H 0.6273 1.2180 0.8486 0.036 Uiso 1 1 calc R . .
C26 C 0.44554(16) 1.1204(2) 0.77464(8) 0.0340(3) Uani 1 1 d . . .
H26 H 0.3878 1.2375 0.7732 0.041 Uiso 1 1 calc R . .
C27 C 0.38853(17) 0.9598(2) 0.73249(9) 0.0380(4) Uani 1 1 d . . .
H27 H 0.2909 0.9663 0.7021 0.046 Uiso 1 1 calc R . .
C28 C 0.47335(16) 0.7891(2) 0.73437(8) 0.0314(3) Uani 1 1 d . . .
H28 H 0.4330 0.6795 0.7053 0.038 Uiso 1 1 calc R . .
N1 N 1.02606(12) 0.55405(16) 0.94036(6) 0.0245(2) Uani 1 1 d . . .
O1 O 0.89810(11) 0.23618(14) 0.72309(6) 0.0371(3) Uani 1 1 d . . .
O2 O 0.56914(12) 0.38739(17) 0.60667(6) 0.0433(3) Uani 1 1 d . . .
O3 O 0.67070(11) 0.08747(14) 0.62782(5) 0.0331(2) Uani 1 1 d . . .


_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
C1 C6 1.3841(18) . ?
C1 C2 1.401(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.3782(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.3989(17) . ?
C3 H3 0.9500 . ?
C4 N1 1.3790(16) . ?
C4 C5 1.4152(17) . ?
C5 C6 1.4033(18) . ?
C5 C8 1.4369(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.3637(18) . ?
C7 N1 1.3827(15) . ?
C7 C12 1.4916(17) . ?
C8 C9 1.5034(16) . ?
C9 C23 1.5220(18) . ?
C9 C10 1.5681(17) . ?
C9 H9 1.0000 . ?
C10 C14 1.5153(19) . ?
C10 C11 1.5488(18) . ?
C10 H10 1.0000 . ?
C11 C17 1.5257(18) . ?
C11 C12 1.5450(18) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.4553(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O1 1.2024(17) . ?
C14 C15 1.5543(18) . ?
C15 O2 1.2010(18) . ?
C15 O3 1.3233(17) . ?
C16 O3 1.4511(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(2) . ?
C17 C22 1.394(2) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.3869(19) . ?
C23 C28 1.3888(19) . ?
C24 C25 1.3833(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(2) . ?
C27 H27 0.9500 . ?
C28 H28 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
C6 C1 C2 120.75(13) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 121.83(12) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 117.55(12) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
N1 C4 C3 130.08(12) . . ?
N1 C4 C5 108.19(10) . . ?
C3 C4 C5 121.69(12) . . ?
C6 C5 C4 119.23(11) . . ?
C6 C5 C8 134.33(12) . . ?
C4 C5 C8 106.41(11) . . ?
C1 C6 C5 118.95(12) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 N1 110.20(11) . . ?
C8 C7 C12 125.99(11) . . ?
N1 C7 C12 123.77(11) . . ?
C7 C8 C5 107.02(11) . . ?
C7 C8 C9 124.97(11) . . ?
C5 C8 C9 127.62(11) . . ?
C8 C9 C23 112.30(10) . . ?
C8 C9 C10 109.90(10) . . ?
C23 C9 C10 112.54(10) . . ?
C8 C9 H9 107.3 . . ?
C23 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C14 C10 C11 114.10(11) . . ?
C14 C10 C9 107.53(10) . . ?
C11 C10 C9 112.42(10) . . ?
C14 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C9 C10 H10 107.5 . . ?
C17 C11 C12 113.31(11) . . ?
C17 C11 C10 111.59(10) . . ?
C12 C11 C10 113.82(11) . . ?
C17 C11 H11 105.8 . . ?
C12 C11 H11 105.8 . . ?
C10 C11 H11 105.8 . . ?
C7 C12 C11 108.48(10) . . ?
C7 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C7 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C10 125.99(12) . . ?
O1 C14 C15 119.32(12) . . ?
C10 C14 C15 114.68(11) . . ?
O2 C15 O3 125.41(13) . . ?
O2 C15 C14 123.05(13) . . ?
O3 C15 C14 111.49(12) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.60(13) . . ?
C18 C17 C11 118.71(12) . . ?
C22 C17 C11 122.68(12) . . ?
C17 C18 C19 120.82(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.89(15) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.19(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.04(16) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.45(15) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C28 118.20(12) . . ?
C24 C23 C9 121.47(11) . . ?
C28 C23 C9 120.29(11) . . ?
C25 C24 C23 121.24(12) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.09(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.34(13) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.26(13) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.86(13) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C4 N1 C7 108.16(10) . . ?
C4 N1 C13 124.74(10) . . ?
C7 N1 C13 127.10(11) . . ?
C15 O3 C16 115.64(12) . . ?

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
C6 C1 C2 C3 -1.0(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 N1 178.17(13) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
N1 C4 C5 C6 -178.63(12) . . . . ?
C3 C4 C5 C6 -0.84(19) . . . . ?
N1 C4 C5 C8 -0.49(14) . . . . ?
C3 C4 C5 C8 177.31(12) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
C4 C5 C6 C1 -0.14(19) . . . . ?
C8 C5 C6 C1 -177.65(14) . . . . ?
N1 C7 C8 C5 0.90(15) . . . . ?
C12 C7 C8 C5 -177.19(12) . . . . ?
N1 C7 C8 C9 174.23(11) . . . . ?
C12 C7 C8 C9 -3.9(2) . . . . ?
C6 C5 C8 C7 177.49(14) . . . . ?
C4 C5 C8 C7 -0.25(14) . . . . ?
C6 C5 C8 C9 4.4(2) . . . . ?
C4 C5 C8 C9 -173.35(12) . . . . ?
C7 C8 C9 C23 -112.37(14) . . . . ?
C5 C8 C9 C23 59.57(17) . . . . ?
C7 C8 C9 C10 13.72(17) . . . . ?
C5 C8 C9 C10 -174.34(12) . . . . ?
C8 C9 C10 C14 87.09(12) . . . . ?
C23 C9 C10 C14 -146.96(10) . . . . ?
C8 C9 C10 C11 -39.32(14) . . . . ?
C23 C9 C10 C11 86.64(13) . . . . ?
C14 C10 C11 C17 65.40(14) . . . . ?
C9 C10 C11 C17 -171.82(10) . . . . ?
C14 C10 C11 C12 -64.38(14) . . . . ?
C9 C10 C11 C12 58.40(14) . . . . ?
C8 C7 C12 C11 18.88(18) . . . . ?
N1 C7 C12 C11 -158.97(12) . . . . ?
C17 C11 C12 C7 -174.04(10) . . . . ?
C10 C11 C12 C7 -45.12(14) . . . . ?
C11 C10 C14 O1 34.18(18) . . . . ?
C9 C10 C14 O1 -91.23(16) . . . . ?
C11 C10 C14 C15 -147.01(11) . . . . ?
C9 C10 C14 C15 87.58(12) . . . . ?
O1 C14 C15 O2 -174.71(14) . . . . ?
C10 C14 C15 O2 6.40(19) . . . . ?
O1 C14 C15 O3 2.88(17) . . . . ?
C10 C14 C15 O3 -176.01(11) . . . . ?
C12 C11 C17 C18 -137.54(13) . . . . ?
C10 C11 C17 C18 92.41(14) . . . . ?
C12 C11 C17 C22 41.36(17) . . . . ?
C10 C11 C17 C22 -88.70(15) . . . . ?
C22 C17 C18 C19 -1.0(2) . . . . ?
C11 C17 C18 C19 177.95(13) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C20 C21 C22 C17 0.0(2) . . . . ?
C18 C17 C22 C21 0.9(2) . . . . ?
C11 C17 C22 C21 -178.03(13) . . . . ?
C8 C9 C23 C24 27.20(16) . . . . ?
C10 C9 C23 C24 -97.45(13) . . . . ?
C8 C9 C23 C28 -150.40(12) . . . . ?
C10 C9 C23 C28 84.95(14) . . . . ?
C28 C23 C24 C25 0.22(19) . . . . ?
C9 C23 C24 C25 -177.43(12) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C25 C26 C27 C28 -0.3(2) . . . . ?
C26 C27 C28 C23 -0.1(2) . . . . ?
C24 C23 C28 C27 0.2(2) . . . . ?
C9 C23 C28 C27 177.87(13) . . . . ?
C3 C4 N1 C7 -176.51(14) . . . . ?
C5 C4 N1 C7 1.04(14) . . . . ?
C3 C4 N1 C13 3.5(2) . . . . ?
C5 C4 N1 C13 -178.98(12) . . . . ?
C8 C7 N1 C4 -1.23(15) . . . . ?
C12 C7 N1 C4 176.91(12) . . . . ?
C8 C7 N1 C13 178.79(12) . . . . ?
C12 C7 N1 C13 -3.1(2) . . . . ?
O2 C15 O3 C16 -1.2(2) . . . . ?
C14 C15 O3 C16 -178.75(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        66.95
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.030
_database_code_depnum_ccdc_archive 'CCDC 978574'
