# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Kulisic, Niksa'
'More, Sandeep'
'Mateo-Alonso, Aurelio'

_publ_contact_author_name        'Mateo-Alonso, Aurelio'
_publ_contact_author_email       amateo@frias.uni-freiburg.de

_publ_section_title              
;
A tetraalkylated pyrene building block for the synthesis
of pyrene-fused azaacenes with enhanced solubility
;

# Attachment '- 4 Molecule 7.cif'

data_jg065a
_database_code_depnum_ccdc_archive 'CCDC 783204'
#TrackingRef '- 4 Molecule 7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H58'
_chemical_formula_weight         634.94

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'

_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                   8.4918(6)
_cell_length_b                   9.8418(13)
_cell_length_c                   12.6119(14)
_cell_angle_alpha                101.641(4)
_cell_angle_beta                 109.323(6)
_cell_angle_gamma                96.475(7)
_cell_volume                     955.64(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6390
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             346
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_method       CCD
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9010
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3901
_reflns_number_gt                1876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Hydrogen atoms were placed in idealized positions and refined riding
on their bonding partners (U = c * Ueq[bonding partner]; CH3: c = 1.5,
CH2: c = 1.2, CH: c = 1.2).
;

_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^)+(0.0604P)^2^+0.0000P] 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         3901
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_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
C1 C 0.2292(2) 0.8240(2) 0.69875(16) 0.0247(5) Uani 1 1 d . . .
H1 H 0.2901 0.7752 0.7518 0.030 Uiso 1 1 calc R . .
C2 C 0.0936(2) 0.8803(2) 0.71603(16) 0.0246(5) Uani 1 1 d . . .
C3 C 0.0008(2) 0.9520(2) 0.63745(16) 0.0226(5) Uani 1 1 d . . .
C4 C 0.0474(2) 0.9657(2) 0.54087(15) 0.0213(5) Uani 1 1 d . . .
C5 C 0.1880(2) 0.9090(2) 0.52541(16) 0.0218(5) Uani 1 1 d . . .
C6 C 0.2774(2) 0.8377(2) 0.60549(16) 0.0235(5) Uani 1 1 d . . .
C7 C -0.1420(2) 1.0094(2) 0.64927(16) 0.0257(5) Uani 1 1 d . . .
H7 H -0.1743 1.0012 0.7133 0.031 Uiso 1 1 calc R . .
C8 C 0.2313(2) 0.9255(2) 0.42773(16) 0.0256(5) Uani 1 1 d . . .
H8 H 0.3257 0.8895 0.4171 0.031 Uiso 1 1 calc R . .
C9 C 0.0432(2) 0.8565(2) 0.81012(17) 0.0301(5) Uani 1 1 d . . .
C10 C -0.0039(2) 0.8312(2) 0.88512(18) 0.0334(5) Uani 1 1 d . . .
C11 C -0.0702(2) 0.7998(3) 0.97295(17) 0.0365(6) Uani 1 1 d . . .
H11A H -0.0127 0.8747 1.0462 0.044 Uiso 1 1 calc R . .
H11B H -0.0421 0.7091 0.9885 0.044 Uiso 1 1 calc R . .
C12 C -0.2611(3) 0.7901(3) 0.93692(19) 0.0441(6) Uani 1 1 d . . .
H12A H -0.3187 0.7149 0.8639 0.053 Uiso 1 1 calc R . .
H12B H -0.2894 0.8807 0.9212 0.053 Uiso 1 1 calc R . .
C13 C -0.3283(2) 0.7580(3) 1.02872(18) 0.0407(6) Uani 1 1 d . . .
H13A H -0.2949 0.6698 1.0470 0.049 Uiso 1 1 calc R . .
H13B H -0.2739 0.8354 1.1006 0.049 Uiso 1 1 calc R . .
C14 C -0.5201(3) 0.7414(3) 0.99244(19) 0.0504(7) Uani 1 1 d . . .
H14A H -0.5739 0.6652 0.9197 0.060 Uiso 1 1 calc R . .
H14B H -0.5528 0.8302 0.9752 0.060 Uiso 1 1 calc R . .
C15 C -0.5911(3) 0.7069(3) 1.08213(19) 0.0498(7) Uani 1 1 d . . .
H15A H -0.7166 0.6802 1.0456 0.060 Uiso 1 1 calc R . .
H15B H -0.5482 0.6242 1.1061 0.060 Uiso 1 1 calc R . .
C16 C -0.5446(3) 0.8279(3) 1.1889(2) 0.0560(8) Uani 1 1 d . . .
H16A H -0.5929 0.7986 1.2433 0.084 Uiso 1 1 calc R . .
H16B H -0.5902 0.9092 1.1664 0.084 Uiso 1 1 calc R . .
H16C H -0.4205 0.8543 1.2264 0.084 Uiso 1 1 calc R . .
C17 C 0.4144(2) 0.7734(2) 0.58956(16) 0.0280(5) Uani 1 1 d . . .
C18 C 0.5268(2) 0.7177(2) 0.57565(17) 0.0297(5) Uani 1 1 d . . .
C19 C 0.6640(2) 0.6516(2) 0.55508(16) 0.0286(5) Uani 1 1 d . . .
H19A H 0.6435 0.5515 0.5577 0.034 Uiso 1 1 calc R . .
H19B H 0.7732 0.6998 0.6184 0.034 Uiso 1 1 calc R . .
C20 C 0.6789(2) 0.6576(2) 0.43883(16) 0.0288(5) Uani 1 1 d . . .
H20A H 0.5721 0.6049 0.3751 0.035 Uiso 1 1 calc R . .
H20B H 0.6939 0.7572 0.4344 0.035 Uiso 1 1 calc R . .
C21 C 0.8276(2) 0.5950(2) 0.42214(16) 0.0294(5) Uani 1 1 d . . .
H21A H 0.9322 0.6423 0.4900 0.035 Uiso 1 1 calc R . .
H21B H 0.8073 0.4935 0.4208 0.035 Uiso 1 1 calc R . .
C22 C 0.8579(2) 0.6086(2) 0.31248(16) 0.0291(5) Uani 1 1 d . . .
H22A H 0.8745 0.7096 0.3119 0.035 Uiso 1 1 calc R . .
H22B H 0.7558 0.5575 0.2441 0.035 Uiso 1 1 calc R . .
C23 C 1.0120(2) 0.5499(2) 0.30213(17) 0.0329(5) Uani 1 1 d . . .
H23A H 1.1131 0.5992 0.3719 0.040 Uiso 1 1 calc R . .
H23B H 0.9937 0.4484 0.3010 0.040 Uiso 1 1 calc R . .
C24 C 1.0484(3) 0.5654(3) 0.19458(18) 0.0426(6) Uani 1 1 d . . .
H24A H 1.1478 0.5243 0.1930 0.064 Uiso 1 1 calc R . .
H24B H 1.0714 0.6658 0.1964 0.064 Uiso 1 1 calc R . .
H24C H 0.9496 0.5159 0.1249 0.064 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
C1 0.0251(10) 0.0237(14) 0.0267(11) 0.0084(10) 0.0092(8) 0.0075(9)
C2 0.0297(10) 0.0223(13) 0.0225(11) 0.0042(10) 0.0115(8) 0.0038(9)
C3 0.0236(10) 0.0211(13) 0.0241(11) 0.0044(9) 0.0110(8) 0.0034(8)
C4 0.0221(10) 0.0179(13) 0.0237(11) 0.0031(10) 0.0098(8) 0.0027(8)
C5 0.0233(10) 0.0180(13) 0.0249(11) 0.0027(9) 0.0118(8) 0.0027(8)
C6 0.0221(9) 0.0225(13) 0.0260(11) 0.0051(10) 0.0091(8) 0.0057(8)
C7 0.0290(10) 0.0255(14) 0.0266(11) 0.0053(10) 0.0155(9) 0.0066(9)
C8 0.0249(10) 0.0249(14) 0.0303(12) 0.0043(10) 0.0152(8) 0.0076(9)
C9 0.0316(11) 0.0303(15) 0.0303(12) 0.0090(11) 0.0116(9) 0.0108(9)
C10 0.0383(12) 0.0345(15) 0.0315(12) 0.0111(11) 0.0149(10) 0.0118(10)
C11 0.0459(13) 0.0387(16) 0.0314(12) 0.0107(11) 0.0203(10) 0.0115(11)
C12 0.0462(13) 0.0552(19) 0.0430(14) 0.0212(13) 0.0232(11) 0.0203(12)
C13 0.0413(12) 0.0511(18) 0.0355(13) 0.0153(12) 0.0182(10) 0.0112(11)
C14 0.0451(13) 0.069(2) 0.0402(14) 0.0151(14) 0.0174(11) 0.0153(13)
C15 0.0378(12) 0.069(2) 0.0458(15) 0.0142(14) 0.0199(11) 0.0090(12)
C16 0.0589(15) 0.066(2) 0.0521(16) 0.0121(15) 0.0326(12) 0.0149(14)
C17 0.0268(10) 0.0303(15) 0.0280(12) 0.0083(10) 0.0110(8) 0.0057(9)
C18 0.0272(11) 0.0303(15) 0.0341(12) 0.0123(11) 0.0114(9) 0.0069(10)
C19 0.0244(10) 0.0283(14) 0.0358(12) 0.0095(11) 0.0125(9) 0.0080(9)
C20 0.0268(10) 0.0287(14) 0.0331(12) 0.0089(10) 0.0121(8) 0.0082(9)
C21 0.0295(10) 0.0275(14) 0.0342(12) 0.0083(10) 0.0145(9) 0.0076(9)
C22 0.0291(10) 0.0270(14) 0.0337(12) 0.0070(10) 0.0139(9) 0.0084(9)
C23 0.0359(11) 0.0309(15) 0.0374(13) 0.0098(11) 0.0179(9) 0.0115(10)
C24 0.0494(13) 0.0450(18) 0.0423(14) 0.0111(13) 0.0260(11) 0.0152(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
C1 C6 1.393(2) . ?
C1 C2 1.393(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(3) . ?
C2 C9 1.440(3) . ?
C3 C4 1.425(2) . ?
C3 C7 1.432(2) . ?
C4 C4 1.421(4) 2_576 ?
C4 C5 1.427(2) . ?
C5 C6 1.410(3) . ?
C5 C8 1.431(2) . ?
C6 C17 1.437(3) . ?
C7 C8 1.342(3) 2_576 ?
C7 H7 0.9500 . ?
C8 C7 1.342(3) 2_576 ?
C8 H8 0.9500 . ?
C9 C10 1.200(3) . ?
C10 C11 1.466(3) . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.196(3) . ?
C18 C19 1.466(2) . ?
C19 C20 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 121.49(18) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.96(17) . . ?
C1 C2 C9 119.21(18) . . ?
C3 C2 C9 120.71(17) . . ?
C2 C3 C4 119.27(16) . . ?
C2 C3 C7 122.50(17) . . ?
C4 C3 C7 118.21(18) . . ?
C4 C4 C3 120.1(2) 2_576 . ?
C4 C4 C5 119.9(2) 2_576 . ?
C3 C4 C5 119.98(16) . . ?
C6 C5 C4 119.15(16) . . ?
C6 C5 C8 122.53(16) . . ?
C4 C5 C8 118.32(18) . . ?
C1 C6 C5 120.14(17) . . ?
C1 C6 C17 119.14(18) . . ?
C5 C6 C17 120.67(17) . . ?
C8 C7 C3 121.77(18) 2_576 . ?
C8 C7 H7 119.1 2_576 . ?
C3 C7 H7 119.1 . . ?
C7 C8 C5 121.67(17) 2_576 . ?
C7 C8 H8 119.2 2_576 . ?
C5 C8 H8 119.2 . . ?
C10 C9 C2 177.0(2) . . ?
C9 C10 C11 177.1(2) . . ?
C10 C11 C12 113.26(17) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 112.81(17) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 113.76(18) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 114.86(18) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 113.5(2) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C6 179.0(2) . . ?
C17 C18 C19 178.0(2) . . ?
C18 C19 C20 113.12(17) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 112.15(16) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 114.63(17) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 112.66(17) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 113.94(18) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C6 C1 C2 C3 0.6(3) . . . . ?
C6 C1 C2 C9 176.62(18) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C9 C2 C3 C4 -175.91(18) . . . . ?
C1 C2 C3 C7 178.63(18) . . . . ?
C9 C2 C3 C7 2.6(3) . . . . ?
C2 C3 C4 C4 178.4(2) . . . 2_576 ?
C7 C3 C4 C4 -0.2(3) . . . 2_576 ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C7 C3 C4 C5 -179.50(18) . . . . ?
C4 C4 C5 C6 -178.2(2) 2_576 . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C4 C5 C8 1.1(3) 2_576 . . . ?
C3 C4 C5 C8 -179.67(17) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 C17 -177.87(18) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C8 C5 C6 C1 -179.65(18) . . . . ?
C4 C5 C6 C17 177.00(18) . . . . ?
C8 C5 C6 C17 -2.2(3) . . . . ?
C2 C3 C7 C8 -178.44(18) . . . 2_576 ?
C4 C3 C7 C8 0.1(3) . . . 2_576 ?
C6 C5 C8 C7 178.28(19) . . . 2_576 ?
C4 C5 C8 C7 -1.0(3) . . . 2_576 ?
C10 C11 C12 C13 -179.8(2) . . . . ?
C11 C12 C13 C14 -177.5(2) . . . . ?
C12 C13 C14 C15 179.1(2) . . . . ?
C13 C14 C15 C16 69.3(3) . . . . ?
C18 C19 C20 C21 177.10(17) . . . . ?
C19 C20 C21 C22 -175.28(17) . . . . ?
C20 C21 C22 C23 177.69(18) . . . . ?
C21 C22 C23 C24 -178.52(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.053