# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

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#
#                 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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_cd212154

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N O2'
_chemical_formula_weight         379.44

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7339(16)
_cell_length_b                   10.1445(16)
_cell_length_c                   11.2108(17)
_cell_angle_alpha                69.234(3)
_cell_angle_beta                 70.764(4)
_cell_angle_gamma                78.702(4)
_cell_volume                     973.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2176
_cell_measurement_theta_min      4.906
_cell_measurement_theta_max      55.715

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.50856
_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            5912
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3809
_reflns_number_gt                3021
_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 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)+(0.0800P)²+0.1122P] 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_number_reflns         3809
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
N1 N 0.39644(15) 0.20184(15) 0.14715(13) 0.0454(3) Uani 1 1 d . . .
O1 O 0.07592(11) 0.32264(11) 0.57320(11) 0.0434(3) Uani 1 1 d . . .
O2 O -0.20208(14) 0.15976(16) 0.34810(14) 0.0652(4) Uani 1 1 d . . .
C1 C 0.24278(17) 0.48403(16) 0.40721(15) 0.0412(4) Uani 1 1 d . . .
H1A H 0.1718 0.5428 0.3624 0.049 Uiso 1 1 calc R . .
H1B H 0.3177 0.5429 0.3931 0.049 Uiso 1 1 calc R . .
C2 C 0.16782(17) 0.42748(16) 0.55532(15) 0.0407(4) Uani 1 1 d . . .
H2 H 0.1112 0.5035 0.5905 0.049 Uiso 1 1 calc R . .
C3 C 0.27244(17) 0.34244(17) 0.63421(15) 0.0404(4) Uani 1 1 d . . .
C4 C 0.27682(16) 0.20308(16) 0.64098(14) 0.0393(4) Uani 1 1 d . . .
C5 C 0.17657(17) 0.19972(16) 0.56464(15) 0.0398(4) Uani 1 1 d . . .
H5 H 0.1263 0.1129 0.6054 0.048 Uiso 1 1 calc R . .
C6 C 0.25915(16) 0.21987(15) 0.41756(14) 0.0371(3) Uani 1 1 d . . .
H6 H 0.3450 0.1508 0.4135 0.045 Uiso 1 1 calc R . .
C7 C 0.31145(16) 0.36673(16) 0.34708(14) 0.0373(3) Uani 1 1 d . . .
C8 C 0.40936(17) 0.39287(16) 0.22785(15) 0.0413(4) Uani 1 1 d . . .
H8 H 0.4425 0.4827 0.1892 0.050 Uiso 1 1 calc R . .
C9 C 0.46926(17) 0.29273(16) 0.15247(15) 0.0413(4) Uani 1 1 d . . .
C10 C 0.24658(18) 0.18908(17) 0.21058(16) 0.0433(4) Uani 1 1 d . . .
C11 C 0.17116(17) 0.20072(15) 0.33697(15) 0.0395(4) Uani 1 1 d . . .
C12 C 0.02015(18) 0.19145(17) 0.38456(16) 0.0434(4) Uani 1 1 d . . .
H12 H -0.0306 0.2009 0.4678 0.052 Uiso 1 1 calc R . .
C13 C -0.05421(19) 0.16840(18) 0.30935(18) 0.0494(4) Uani 1 1 d . . .
C14 C 0.0213(2) 0.1487(2) 0.18752(19) 0.0567(5) Uani 1 1 d . . .
H14 H -0.0281 0.1294 0.1382 0.068 Uiso 1 1 calc R . .
C15 C 0.1693(2) 0.1576(2) 0.14015(18) 0.0543(5) Uani 1 1 d . . .
H15 H 0.2195 0.1424 0.0591 0.065 Uiso 1 1 calc R . .
C16 C 0.3541(2) 0.38034(19) 0.69433(17) 0.0511(4) Uani 1 1 d . . .
H16 H 0.3530 0.4744 0.6882 0.061 Uiso 1 1 calc R . .
C17 C 0.4385(2) 0.2740(2) 0.76461(18) 0.0568(5) Uani 1 1 d . . .
H17 H 0.4932 0.2970 0.8074 0.068 Uiso 1 1 calc R . .
C18 C 0.4423(2) 0.1357(2) 0.77170(17) 0.0538(5) Uani 1 1 d . . .
H18 H 0.4998 0.0664 0.8189 0.065 Uiso 1 1 calc R . .
C19 C 0.36147(18) 0.09750(17) 0.70935(16) 0.0457(4) Uani 1 1 d . . .
H19 H 0.3644 0.0038 0.7136 0.055 Uiso 1 1 calc R . .
C20 C 0.62230(18) 0.30413(18) 0.06431(15) 0.0447(4) Uani 1 1 d . . .
C21 C 0.6837(2) 0.2137(2) -0.01203(17) 0.0549(5) Uani 1 1 d . . .
H21 H 0.6299 0.1440 -0.0058 0.066 Uiso 1 1 calc R . .
C22 C 0.8234(2) 0.2263(2) -0.09684(19) 0.0670(6) Uani 1 1 d . . .
H22 H 0.8632 0.1644 -0.1464 0.080 Uiso 1 1 calc R . .
C23 C 0.9043(2) 0.3291(3) -0.10892(19) 0.0694(6) Uani 1 1 d . . .
H23 H 0.9984 0.3369 -0.1664 0.083 Uiso 1 1 calc R . .
C24 C 0.8454(2) 0.4203(3) -0.0356(2) 0.0675(6) Uani 1 1 d . . .
H24 H 0.8991 0.4913 -0.0445 0.081 Uiso 1 1 calc R . .
C25 C 0.7065(2) 0.4066(2) 0.05144(19) 0.0581(5) Uani 1 1 d . . .
H25 H 0.6686 0.4674 0.1024 0.070 Uiso 1 1 calc R . .
C26 C -0.2851(2) 0.1833(2) 0.4691(2) 0.0690(6) Uani 1 1 d . . .
H26A H -0.2548 0.1121 0.5411 0.103 Uiso 1 1 calc R . .
H26B H -0.3867 0.1790 0.4815 0.103 Uiso 1 1 calc R . .
H26C H -0.2704 0.2750 0.4670 0.103 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
N1 C9 1.296(2) . ?
N1 C10 1.406(2) . ?
O1 C5 1.4381(18) . ?
O1 C2 1.4404(19) . ?
O2 C13 1.371(2) . ?
O2 C26 1.407(2) . ?
C1 C7 1.509(2) . ?
C1 C2 1.519(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.507(2) . ?
C2 H2 0.9800 . ?
C3 C16 1.375(2) . ?
C3 C4 1.382(2) . ?
C4 C19 1.379(2) . ?
C4 C5 1.507(2) . ?
C5 C6 1.536(2) . ?
C5 H5 0.9800 . ?
C6 C11 1.512(2) . ?
C6 C7 1.517(2) . ?
C6 H6 0.9800 . ?
C7 C8 1.332(2) . ?
C8 C9 1.462(2) . ?
C8 H8 0.9300 . ?
C9 C20 1.492(2) . ?
C10 C15 1.398(2) . ?
C10 C11 1.400(2) . ?
C11 C12 1.399(2) . ?
C12 C13 1.378(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C14 C15 1.370(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.387(3) . ?
C20 C21 1.391(2) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 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 C10 124.26(14) . . ?
C5 O1 C2 103.55(11) . . ?
C13 O2 C26 118.27(15) . . ?
C7 C1 C2 112.16(12) . . ?
C7 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
C7 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C3 102.38(12) . . ?
O1 C2 C1 107.11(12) . . ?
C3 C2 C1 112.76(12) . . ?
O1 C2 H2 111.4 . . ?
C3 C2 H2 111.4 . . ?
C1 C2 H2 111.4 . . ?
C16 C3 C4 120.82(15) . . ?
C16 C3 C2 132.07(15) . . ?
C4 C3 C2 107.10(13) . . ?
C19 C4 C3 121.26(15) . . ?
C19 C4 C5 131.89(15) . . ?
C3 C4 C5 106.84(13) . . ?
O1 C5 C4 102.40(11) . . ?
O1 C5 C6 108.43(12) . . ?
C4 C5 C6 111.20(12) . . ?
O1 C5 H5 111.5 . . ?
C4 C5 H5 111.5 . . ?
C6 C5 H5 111.5 . . ?
C11 C6 C7 106.00(12) . . ?
C11 C6 C5 114.70(13) . . ?
C7 C6 C5 111.60(12) . . ?
C11 C6 H6 108.1 . . ?
C7 C6 H6 108.1 . . ?
C5 C6 H6 108.1 . . ?
C8 C7 C1 120.82(14) . . ?
C8 C7 C6 119.29(13) . . ?
C1 C7 C6 119.68(13) . . ?
C7 C8 C9 125.70(14) . . ?
C7 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
N1 C9 C8 125.24(15) . . ?
N1 C9 C20 116.64(14) . . ?
C8 C9 C20 117.87(14) . . ?
C15 C10 C11 118.34(16) . . ?
C15 C10 N1 115.52(15) . . ?
C11 C10 N1 126.11(15) . . ?
C12 C11 C10 119.47(15) . . ?
C12 C11 C6 122.85(14) . . ?
C10 C11 C6 117.67(14) . . ?
C13 C12 C11 120.64(15) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O2 C13 C12 124.18(16) . . ?
O2 C13 C14 115.77(16) . . ?
C12 C13 C14 120.03(16) . . ?
C15 C14 C13 119.66(17) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.64(16) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C3 C16 C17 118.10(17) . . ?
C3 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 121.01(17) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.95(16) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C4 C19 C18 117.83(16) . . ?
C4 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C25 C20 C21 117.61(17) . . ?
C25 C20 C9 122.05(15) . . ?
C21 C20 C9 120.30(16) . . ?
C22 C21 C20 120.69(19) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.77(19) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.53(19) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 121.33(18) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B 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
C5 O1 C2 C3 -40.09(13) . . . . ?
C5 O1 C2 C1 78.73(13) . . . . ?
C7 C1 C2 O1 -49.27(16) . . . . ?
C7 C1 C2 C3 62.59(17) . . . . ?
O1 C2 C3 C16 -155.47(16) . . . . ?
C1 C2 C3 C16 89.8(2) . . . . ?
O1 C2 C3 C4 24.07(15) . . . . ?
C1 C2 C3 C4 -90.68(15) . . . . ?
C16 C3 C4 C19 0.8(2) . . . . ?
C2 C3 C4 C19 -178.79(14) . . . . ?
C16 C3 C4 C5 -179.59(14) . . . . ?
C2 C3 C4 C5 0.81(16) . . . . ?
C2 O1 C5 C4 40.61(13) . . . . ?
C2 O1 C5 C6 -77.00(14) . . . . ?
C19 C4 C5 O1 154.08(16) . . . . ?
C3 C4 C5 O1 -25.45(15) . . . . ?
C19 C4 C5 C6 -90.29(19) . . . . ?
C3 C4 C5 C6 90.18(14) . . . . ?
O1 C5 C6 C11 -75.03(15) . . . . ?
C4 C5 C6 C11 173.12(12) . . . . ?
O1 C5 C6 C7 45.53(16) . . . . ?
C4 C5 C6 C7 -66.32(16) . . . . ?
C2 C1 C7 C8 -164.41(14) . . . . ?
C2 C1 C7 C6 20.88(19) . . . . ?
C11 C6 C7 C8 -68.04(17) . . . . ?
C5 C6 C7 C8 166.43(14) . . . . ?
C11 C6 C7 C1 106.75(15) . . . . ?
C5 C6 C7 C1 -18.79(19) . . . . ?
C1 C7 C8 C9 -171.82(14) . . . . ?
C6 C7 C8 C9 2.9(2) . . . . ?
C10 N1 C9 C8 2.0(2) . . . . ?
C10 N1 C9 C20 -171.97(14) . . . . ?
C7 C8 C9 N1 37.7(3) . . . . ?
C7 C8 C9 C20 -148.37(16) . . . . ?
C9 N1 C10 C15 143.00(17) . . . . ?
C9 N1 C10 C11 -39.0(2) . . . . ?
C15 C10 C11 C12 -4.8(2) . . . . ?
N1 C10 C11 C12 177.26(14) . . . . ?
C15 C10 C11 C6 173.89(14) . . . . ?
N1 C10 C11 C6 -4.0(2) . . . . ?
C7 C6 C11 C12 -112.33(15) . . . . ?
C5 C6 C11 C12 11.3(2) . . . . ?
C7 C6 C11 C10 69.01(16) . . . . ?
C5 C6 C11 C10 -167.38(13) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C6 C11 C12 C13 -177.41(14) . . . . ?
C26 O2 C13 C12 3.6(3) . . . . ?
C26 O2 C13 C14 -178.04(17) . . . . ?
C11 C12 C13 O2 -179.16(15) . . . . ?
C11 C12 C13 C14 2.5(3) . . . . ?
O2 C13 C14 C15 179.02(16) . . . . ?
C12 C13 C14 C15 -2.5(3) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C11 C10 C15 C14 4.9(3) . . . . ?
N1 C10 C15 C14 -176.96(16) . . . . ?
C4 C3 C16 C17 -1.5(2) . . . . ?
C2 C3 C16 C17 178.03(16) . . . . ?
C3 C16 C17 C18 1.2(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C3 C4 C19 C18 0.1(2) . . . . ?
C5 C4 C19 C18 -179.35(15) . . . . ?
C17 C18 C19 C4 -0.4(3) . . . . ?
N1 C9 C20 C25 173.67(16) . . . . ?
C8 C9 C20 C25 -0.8(2) . . . . ?
N1 C9 C20 C21 -4.1(2) . . . . ?
C8 C9 C20 C21 -178.51(14) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
C9 C20 C21 C22 177.99(16) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C20 -1.7(3) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C9 C20 C25 C24 -176.74(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 983615'
