# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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.
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data_4i

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 N O4'
_chemical_formula_weight         429.50
_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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.30150(10)
_cell_length_b                   11.24590(10)
_cell_length_c                   19.9126(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2306.87(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    14648
_cell_measurement_theta_min      3.9275
_cell_measurement_theta_max      69.6543

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20156
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         69.78
_reflns_number_total             4300
_reflns_number_gt                4221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_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)+(0.0586P)²+0.0990P] 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   0.03(16)
_refine_ls_number_reflns         4300
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
O1 O 0.00034(8) 0.94038(8) 0.88200(5) 0.0567(2) Uani 1 1 d . . .
O3 O 0.21677(11) 0.96622(9) 0.99730(5) 0.0629(3) Uani 1 1 d . . .
N1 N 0.12048(10) 0.76713(9) 0.89714(5) 0.0490(2) Uani 1 1 d . . .
O2 O 0.05020(12) 0.58130(10) 0.92002(8) 0.0849(4) Uani 1 1 d . . .
O4 O 0.01440(13) 0.81422(10) 0.74059(7) 0.0766(3) Uani 1 1 d . . .
C4 C 0.25702(12) 0.74311(11) 0.89988(6) 0.0503(3) Uani 1 1 d . . .
C16 C 0.23157(12) 1.05978(12) 0.96788(7) 0.0513(3) Uani 1 1 d . . .
C15 C 0.24575(12) 1.06429(11) 0.89170(6) 0.0500(3) Uani 1 1 d . . .
H15 H 0.1750 1.1138 0.8744 0.060 Uiso 1 1 calc R . .
C13 C 0.41301(14) 1.10480(14) 0.80051(7) 0.0618(3) Uani 1 1 d . . .
C7 C 0.23162(11) 0.94053(12) 0.85963(6) 0.0485(3) Uani 1 1 d . . .
C22 C 0.31382(16) 1.17886(14) 1.06379(8) 0.0658(4) Uani 1 1 d . . .
H22 H 0.3550 1.1107 1.0795 0.079 Uiso 1 1 calc R . .
C8 C 0.10226(11) 0.88751(11) 0.88067(6) 0.0467(2) Uani 1 1 d . . .
C3 C 0.31843(15) 0.63953(14) 0.91982(8) 0.0638(3) Uani 1 1 d . . .
H3 H 0.2714 0.5716 0.9307 0.077 Uiso 1 1 calc R . .
C11 C 0.23587(13) 0.95348(13) 0.78113(7) 0.0541(3) Uani 1 1 d . . .
H11 H 0.2490 0.8739 0.7623 0.065 Uiso 1 1 calc R . .
C12 C 0.35106(14) 1.02815(15) 0.76121(7) 0.0635(4) Uani 1 1 d . . .
H12 H 0.3815 1.0198 0.7175 0.076 Uiso 1 1 calc R . .
C17 C 0.24048(13) 1.17432(12) 1.00539(7) 0.0519(3) Uani 1 1 d . . .
C18 C 0.17707(15) 1.27616(13) 0.98362(7) 0.0614(3) Uani 1 1 d . . .
H18 H 0.1284 1.2742 0.9443 0.074 Uiso 1 1 calc R . .
C5 C 0.32534(12) 0.84461(12) 0.88166(7) 0.0519(3) Uani 1 1 d . . .
C23 C 0.11209(15) 1.00485(13) 0.74913(7) 0.0585(3) Uani 1 1 d . . .
H23B H 0.0843 1.0724 0.7758 0.070 Uiso 1 1 calc R . .
H23A H 0.1342 1.0346 0.7048 0.070 Uiso 1 1 calc R . .
C14 C 0.37376(14) 1.12501(14) 0.87225(7) 0.0608(3) Uani 1 1 d . . .
H14B H 0.3654 1.2099 0.8799 0.073 Uiso 1 1 calc R . .
H14A H 0.4421 1.0958 0.9014 0.073 Uiso 1 1 calc R . .
C19 C 0.18594(18) 1.38039(13) 1.02004(8) 0.0688(4) Uani 1 1 d . . .
H19 H 0.1401 1.4474 1.0064 0.083 Uiso 1 1 calc R . .
C10 C -0.11509(13) 0.72337(14) 0.90682(9) 0.0659(4) Uani 1 1 d . . .
H10A H -0.1340 0.7540 0.8629 0.099 Uiso 1 1 calc R . .
H10C H -0.1290 0.7846 0.9397 0.099 Uiso 1 1 calc R . .
H10B H -0.1711 0.6572 0.9162 0.099 Uiso 1 1 calc R . .
C6 C 0.45970(13) 0.84328(15) 0.88436(9) 0.0664(4) Uani 1 1 d . . .
H6 H 0.5073 0.9099 0.8718 0.080 Uiso 1 1 calc R . .
C20 C 0.26249(18) 1.38492(15) 1.07640(9) 0.0749(4) Uani 1 1 d . . .
H20 H 0.2716 1.4562 1.0996 0.090 Uiso 1 1 calc R . .
C27 C 0.52754(17) 1.17615(19) 0.77712(10) 0.0807(5) Uani 1 1 d . . .
H27B H 0.6016 1.1576 0.8044 0.121 Uiso 1 1 calc R . .
H27C H 0.5081 1.2594 0.7809 0.121 Uiso 1 1 calc R . .
H27A H 0.5461 1.1571 0.7311 0.121 Uiso 1 1 calc R . .
C21 C 0.32575(19) 1.28483(17) 1.09873(9) 0.0799(5) Uani 1 1 d . . .
H21 H 0.3765 1.2882 1.1373 0.096 Uiso 1 1 calc R . .
C9 C 0.02250(13) 0.68360(12) 0.90946(7) 0.0553(3) Uani 1 1 d . . .
C24 C -0.00081(15) 0.92143(14) 0.74208(7) 0.0594(3) Uani 1 1 d . . .
C25 C -0.13310(17) 0.97739(16) 0.73584(10) 0.0749(4) Uani 1 1 d . . .
H25B H -0.1513 1.0205 0.7770 0.090 Uiso 1 1 calc R . .
H25A H -0.1304 1.0350 0.6996 0.090 Uiso 1 1 calc R . .
C2 C 0.45331(16) 0.64105(17) 0.92286(9) 0.0747(4) Uani 1 1 d . . .
H2 H 0.4975 0.5731 0.9366 0.090 Uiso 1 1 calc R . .
C1 C 0.52217(15) 0.74071(18) 0.90606(10) 0.0779(5) Uani 1 1 d . . .
H1 H 0.6122 0.7398 0.9092 0.093 Uiso 1 1 calc R . .
C26 C -0.2419(2) 0.8946(2) 0.72302(18) 0.1179(9) Uani 1 1 d . . .
H26B H -0.2436 0.8346 0.7573 0.177 Uiso 1 1 calc R . .
H26A H -0.2305 0.8576 0.6800 0.177 Uiso 1 1 calc R . .
H26C H -0.3223 0.9378 0.7235 0.177 Uiso 1 1 calc R . .


_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 C8 1.2069(15) . ?
O3 C16 1.2139(16) . ?
N1 C9 1.4005(17) . ?
N1 C8 1.4055(16) . ?
N1 C4 1.4334(15) . ?
O2 C9 1.2039(17) . ?
O4 C24 1.2161(19) . ?
C4 C3 1.3836(19) . ?
C4 C5 1.3893(19) . ?
C16 C17 1.4918(19) . ?
C16 C15 1.5248(18) . ?
C15 C14 1.5346(18) . ?
C15 C7 1.5381(17) . ?
C15 H15 0.9800 . ?
C13 C12 1.328(2) . ?
C13 C27 1.501(2) . ?
C13 C14 1.502(2) . ?
C7 C5 1.5127(17) . ?
C7 C8 1.5189(16) . ?
C7 C11 1.5705(18) . ?
C22 C21 1.386(2) . ?
C22 C17 1.388(2) . ?
C22 H22 0.9300 . ?
C3 C2 1.391(2) . ?
C3 H3 0.9300 . ?
C11 C12 1.507(2) . ?
C11 C23 1.538(2) . ?
C11 H11 0.9800 . ?
C12 H12 0.9300 . ?
C17 C18 1.3878(19) . ?
C18 C19 1.381(2) . ?
C18 H18 0.9300 . ?
C5 C6 1.3852(18) . ?
C23 C24 1.501(2) . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C19 C20 1.372(3) . ?
C19 H19 0.9300 . ?
C10 C9 1.4871(19) . ?
C10 H10A 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C6 C1 1.390(2) . ?
C6 H6 0.9300 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27A 0.9600 . ?
C21 H21 0.9300 . ?
C24 C25 1.506(2) . ?
C25 C26 1.480(3) . ?
C25 H25B 0.9700 . ?
C25 H25A 0.9700 . ?
C2 C1 1.368(3) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26C 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
C9 N1 C8 126.21(10) . . ?
C9 N1 C4 125.04(11) . . ?
C8 N1 C4 108.75(10) . . ?
C3 C4 C5 122.35(12) . . ?
C3 C4 N1 128.19(12) . . ?
C5 C4 N1 109.41(10) . . ?
O3 C16 C17 120.97(11) . . ?
O3 C16 C15 121.39(12) . . ?
C17 C16 C15 117.61(11) . . ?
C16 C15 C14 110.37(11) . . ?
C16 C15 C7 111.96(10) . . ?
C14 C15 C7 112.28(11) . . ?
C16 C15 H15 107.3 . . ?
C14 C15 H15 107.3 . . ?
C7 C15 H15 107.3 . . ?
C12 C13 C27 122.82(15) . . ?
C12 C13 C14 121.97(13) . . ?
C27 C13 C14 115.20(14) . . ?
C5 C7 C8 101.54(10) . . ?
C5 C7 C15 117.67(11) . . ?
C8 C7 C15 108.89(10) . . ?
C5 C7 C11 109.69(10) . . ?
C8 C7 C11 109.60(10) . . ?
C15 C7 C11 109.07(10) . . ?
C21 C22 C17 120.05(14) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O1 C8 N1 125.84(11) . . ?
O1 C8 C7 125.16(11) . . ?
N1 C8 C7 108.99(10) . . ?
C4 C3 C2 117.31(16) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C12 C11 C23 109.54(11) . . ?
C12 C11 C7 109.61(11) . . ?
C23 C11 C7 115.09(11) . . ?
C12 C11 H11 107.4 . . ?
C23 C11 H11 107.4 . . ?
C7 C11 H11 107.4 . . ?
C13 C12 C11 125.81(13) . . ?
C13 C12 H12 117.1 . . ?
C11 C12 H12 117.1 . . ?
C22 C17 C18 119.19(13) . . ?
C22 C17 C16 119.00(12) . . ?
C18 C17 C16 121.82(12) . . ?
C19 C18 C17 120.34(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C6 C5 C4 119.15(13) . . ?
C6 C5 C7 131.05(14) . . ?
C4 C5 C7 109.78(11) . . ?
C24 C23 C11 116.51(12) . . ?
C24 C23 H23B 108.2 . . ?
C11 C23 H23B 108.2 . . ?
C24 C23 H23A 108.2 . . ?
C11 C23 H23A 108.2 . . ?
H23B C23 H23A 107.3 . . ?
C13 C14 C15 113.83(12) . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
H14B C14 H14A 107.7 . . ?
C20 C19 C18 119.92(15) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C5 C6 C1 118.93(15) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C19 C20 C21 120.43(15) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C13 C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
C20 C21 C22 119.99(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
O2 C9 N1 120.05(13) . . ?
O2 C9 C10 121.29(13) . . ?
N1 C9 C10 118.62(12) . . ?
O4 C24 C23 121.47(14) . . ?
O4 C24 C25 121.93(15) . . ?
C23 C24 C25 116.59(13) . . ?
C26 C25 C24 115.90(16) . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
H25B C25 H25A 107.4 . . ?
C1 C2 C3 121.16(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C1 C6 121.06(14) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26A C26 H26C 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
C9 N1 C4 C3 -5.7(2) . . . . ?
C8 N1 C4 C3 173.91(13) . . . . ?
C9 N1 C4 C5 177.05(12) . . . . ?
C8 N1 C4 C5 -3.38(14) . . . . ?
O3 C16 C15 C14 -122.85(14) . . . . ?
C17 C16 C15 C14 55.37(15) . . . . ?
O3 C16 C15 C7 3.01(17) . . . . ?
C17 C16 C15 C7 -178.77(10) . . . . ?
C16 C15 C7 C5 -58.86(14) . . . . ?
C14 C15 C7 C5 65.95(15) . . . . ?
C16 C15 C7 C8 55.85(13) . . . . ?
C14 C15 C7 C8 -179.34(10) . . . . ?
C16 C15 C7 C11 175.41(10) . . . . ?
C14 C15 C7 C11 -59.78(13) . . . . ?
C9 N1 C8 O1 8.9(2) . . . . ?
C4 N1 C8 O1 -170.71(12) . . . . ?
C9 N1 C8 C7 -170.17(12) . . . . ?
C4 N1 C8 C7 10.27(13) . . . . ?
C5 C7 C8 O1 168.54(12) . . . . ?
C15 C7 C8 O1 43.74(16) . . . . ?
C11 C7 C8 O1 -75.49(16) . . . . ?
C5 C7 C8 N1 -12.42(13) . . . . ?
C15 C7 C8 N1 -137.23(10) . . . . ?
C11 C7 C8 N1 103.54(11) . . . . ?
C5 C4 C3 C2 1.7(2) . . . . ?
N1 C4 C3 C2 -175.28(15) . . . . ?
C5 C7 C11 C12 -80.79(14) . . . . ?
C8 C7 C11 C12 168.55(11) . . . . ?
C15 C7 C11 C12 49.42(14) . . . . ?
C5 C7 C11 C23 155.23(12) . . . . ?
C8 C7 C11 C23 44.57(15) . . . . ?
C15 C7 C11 C23 -74.56(14) . . . . ?
C27 C13 C12 C11 179.90(15) . . . . ?
C14 C13 C12 C11 0.6(2) . . . . ?
C23 C11 C12 C13 105.41(17) . . . . ?
C7 C11 C12 C13 -21.8(2) . . . . ?
C21 C22 C17 C18 -1.6(2) . . . . ?
C21 C22 C17 C16 178.66(16) . . . . ?
O3 C16 C17 C22 42.43(19) . . . . ?
C15 C16 C17 C22 -135.80(14) . . . . ?
O3 C16 C17 C18 -137.31(15) . . . . ?
C15 C16 C17 C18 44.46(18) . . . . ?
C22 C17 C18 C19 -0.6(2) . . . . ?
C16 C17 C18 C19 179.13(13) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
N1 C4 C5 C6 176.53(13) . . . . ?
C3 C4 C5 C7 177.58(12) . . . . ?
N1 C4 C5 C7 -4.95(15) . . . . ?
C8 C7 C5 C6 -171.27(15) . . . . ?
C15 C7 C5 C6 -52.6(2) . . . . ?
C11 C7 C5 C6 72.83(19) . . . . ?
C8 C7 C5 C4 10.44(14) . . . . ?
C15 C7 C5 C4 129.13(12) . . . . ?
C11 C7 C5 C4 -105.46(12) . . . . ?
C12 C11 C23 C24 158.51(12) . . . . ?
C7 C11 C23 C24 -77.48(16) . . . . ?
C12 C13 C14 C15 -8.7(2) . . . . ?
C27 C13 C14 C15 171.99(14) . . . . ?
C16 C15 C14 C13 164.50(12) . . . . ?
C7 C15 C14 C13 38.82(16) . . . . ?
C17 C18 C19 C20 2.9(2) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C7 C5 C6 C1 -178.96(15) . . . . ?
C18 C19 C20 C21 -3.1(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C17 C22 C21 C20 1.5(3) . . . . ?
C8 N1 C9 O2 176.46(14) . . . . ?
C4 N1 C9 O2 -4.0(2) . . . . ?
C8 N1 C9 C10 -1.5(2) . . . . ?
C4 N1 C9 C10 178.02(13) . . . . ?
C11 C23 C24 O4 -23.1(2) . . . . ?
C11 C23 C24 C25 157.90(13) . . . . ?
O4 C24 C25 C26 -4.1(3) . . . . ?
C23 C24 C25 C26 174.89(19) . . . . ?
C4 C3 C2 C1 -0.7(3) . . . . ?
C3 C2 C1 C6 -1.0(3) . . . . ?
C5 C6 C1 C2 1.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        69.78
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.032
_database_code_depnum_ccdc_archive 'CCDC 992018'
