 
data_akalay7 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C30 H29 N O3' 
_chemical_formula_sum 
 'C30 H29 N O3' 
_chemical_formula_weight          451.54 
 
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            orthorhombic 
_symmetry_space_group_name_H-M    'P 212121'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    11.2325(18) 
_cell_length_b                    13.594(3) 
_cell_length_c                    15.866(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2422.6(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     163(2) 
_cell_measurement_reflns_used     92
_cell_measurement_theta_min       3
_cell_measurement_theta_max       23 
 
_exptl_crystal_description        rod
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.17
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.238 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              960 
_exptl_absorpt_coefficient_mu     0.079 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       163(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   SIEMENS_SMART_CCD
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          147
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   1200
_diffrn_standards_decay_%         0.0
_diffrn_reflns_number             29990 
_diffrn_reflns_av_R_equivalents   0.1612 
_diffrn_reflns_av_sigmaI/netI     0.1111 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.97 
_diffrn_reflns_theta_max          27.45 
_reflns_number_total              2944 
_reflns_number_gt                 1630 
_reflns_threshold_expression      I>2sigma(I) 
 
_computing_data_collection        'SMART (Siemens, 1995)' 
_computing_cell_refinement        'SMART (Siemens, 1995)'
_computing_data_reduction         'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_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)+(0.05P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ?  
_refine_ls_number_reflns          2944 
_refine_ls_number_parameters      311 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1409 
_refine_ls_R_factor_gt            0.0542 
_refine_ls_wR_factor_ref          0.1177 
_refine_ls_wR_factor_gt           0.0955 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.022 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.001 
  
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 
O3 O 0.3944(2) 0.01750(19) 0.77261(16) 0.0479(8) Uani 1 1 d . . . 
N1 N 0.3797(2) 0.1599(2) 0.69451(19) 0.0309(8) Uani 1 1 d . . . 
O1 O 0.4089(2) 0.31578(19) 0.63980(17) 0.0457(8) Uani 1 1 d . . . 
C1 C 0.4329(3) 0.2521(3) 0.6917(3) 0.0363(10) Uani 1 1 d . . . 
C18 C 0.6805(3) 0.0965(3) 0.7317(2) 0.0303(9) Uani 1 1 d . . . 
C24 C 0.3141(3) 0.0912(3) 0.5599(2) 0.0360(10) Uani 1 1 d . . . 
C9 C 0.7152(3) 0.1899(3) 0.8594(2) 0.0331(9) Uani 1 1 d . . . 
C11 C 0.5102(3) 0.1622(3) 0.8109(2) 0.0328(9) Uani 1 1 d . . . 
H11A H 0.4759 0.1750 0.8680 0.039 Uiso 1 1 calc R . . 
C13 C 0.6874(3) 0.1830(3) 0.6833(2) 0.0311(9) Uani 1 1 d . . . 
C10 C 0.6351(3) 0.1131(3) 0.8199(2) 0.0309(9) Uani 1 1 d . . . 
O2 O 0.6317(3) 0.0288(2) 0.87188(17) 0.0491(8) Uani 1 1 d . . . 
C3 C 0.6529(3) 0.2746(3) 0.7312(3) 0.0401(11) Uani 1 1 d . . . 
H3A H 0.6633 0.3359 0.6973 0.048 Uiso 1 1 calc R . . 
C19 C 0.2855(3) 0.1309(3) 0.6371(2) 0.0328(9) Uani 1 1 d . . . 
C2 C 0.5206(3) 0.2593(3) 0.7622(2) 0.0348(10) Uani 1 1 d . . . 
H2A H 0.4977 0.3151 0.8000 0.042 Uiso 1 1 calc R . . 
C14 C 0.7280(3) 0.1779(4) 0.6009(3) 0.0505(12) Uani 1 1 d . . . 
H14A H 0.7310 0.2354 0.5668 0.061 Uiso 1 1 calc R . . 
C23 C 0.2206(4) 0.0712(3) 0.5047(3) 0.0444(11) Uani 1 1 d . . . 
H23A H 0.2374 0.0434 0.4510 0.053 Uiso 1 1 calc R . . 
C12 C 0.4240(3) 0.1021(3) 0.7594(2) 0.0341(9) Uani 1 1 d . . . 
C20 C 0.1674(3) 0.1480(3) 0.6629(2) 0.0402(10) Uani 1 1 d . . . 
C15 C 0.7649(4) 0.0866(5) 0.5682(3) 0.0621(14) Uani 1 1 d . . . 
H15A H 0.7937 0.0825 0.5120 0.075 Uiso 1 1 calc R . . 
C4 C 0.7253(3) 0.2754(3) 0.8122(3) 0.0394(11) Uani 1 1 d . . . 
C8 C 0.7766(4) 0.1792(3) 0.9338(3) 0.0467(11) Uani 1 1 d . . . 
H8A H 0.7684 0.1207 0.9661 0.056 Uiso 1 1 calc R . . 
C21 C 0.0781(4) 0.1266(3) 0.6050(3) 0.0507(12) Uani 1 1 d . . . 
H21A H -0.0026 0.1371 0.6203 0.061 Uiso 1 1 calc R . . 
C28 C 0.4396(4) 0.0634(3) 0.5357(3) 0.0480(12) Uani 1 1 d . . . 
H28A H 0.4939 0.0897 0.5803 0.058 Uiso 1 1 calc R . . 
C22 C 0.1036(4) 0.0910(3) 0.5265(3) 0.0479(12) Uani 1 1 d . . . 
H22A H 0.0414 0.0798 0.4871 0.058 Uiso 1 1 calc R . . 
C5 C 0.7978(4) 0.3510(3) 0.8398(3) 0.0589(13) Uani 1 1 d . . . 
H5A H 0.8042 0.4102 0.8083 0.071 Uiso 1 1 calc R . . 
C16 C 0.7595(4) 0.0036(4) 0.6171(3) 0.0629(14) Uani 1 1 d . . . 
H16A H 0.7853 -0.0575 0.5946 0.075 Uiso 1 1 calc R . . 
C7 C 0.8504(4) 0.2540(4) 0.9616(3) 0.0600(14) Uani 1 1 d . . . 
H7A H 0.8934 0.2469 1.0128 0.072 Uiso 1 1 calc R . . 
C6 C 0.8614(4) 0.3391(4) 0.9144(3) 0.0664(15) Uani 1 1 d . . . 
H6A H 0.9129 0.3901 0.9332 0.080 Uiso 1 1 calc R . . 
C25 C 0.1361(4) 0.1879(4) 0.7494(3) 0.0694(16) Uani 1 1 d . . . 
H25A H 0.2104 0.1884 0.7841 0.083 Uiso 1 1 calc R . . 
C30 C 0.4543(4) -0.0475(4) 0.5342(3) 0.0703(15) Uani 1 1 d . . . 
H30A H 0.4302 -0.0749 0.5887 0.105 Uiso 1 1 calc R . . 
H30B H 0.5378 -0.0639 0.5233 0.105 Uiso 1 1 calc R . . 
H30C H 0.4042 -0.0753 0.4896 0.105 Uiso 1 1 calc R . . 
C17 C 0.7173(3) 0.0077(3) 0.6978(3) 0.0406(10) Uani 1 1 d . . . 
H17A H 0.7133 -0.0505 0.7308 0.049 Uiso 1 1 calc R . . 
C29 C 0.4771(4) 0.1095(3) 0.4520(3) 0.0666(14) Uani 1 1 d . . . 
H29A H 0.5594 0.0907 0.4391 0.100 Uiso 1 1 calc R . . 
H29B H 0.4716 0.1813 0.4561 0.100 Uiso 1 1 calc R . . 
H29C H 0.4244 0.0862 0.4070 0.100 Uiso 1 1 calc R . . 
C26 C 0.0888(6) 0.2926(4) 0.7452(4) 0.105(2) Uani 1 1 d . . . 
H26A H 0.1487 0.3353 0.7191 0.158 Uiso 1 1 calc R . . 
H26B H 0.0717 0.3161 0.8023 0.158 Uiso 1 1 calc R . . 
H26C H 0.0157 0.2939 0.7115 0.158 Uiso 1 1 calc R . . 
C27 C 0.0454(7) 0.1244(4) 0.7940(4) 0.131(3) Uani 1 1 d . . . 
H27A H 0.0762 0.0573 0.7992 0.197 Uiso 1 1 calc R . . 
H27B H -0.0288 0.1236 0.7616 0.197 Uiso 1 1 calc R . . 
H27C H 0.0300 0.1513 0.8503 0.197 Uiso 1 1 calc R . . 
H2B H 0.565(4) -0.018(3) 0.852(3) 0.104(18) Uiso 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 
O3 C12 1.215(4) . ? 
N1 C12 1.387(4) . ? 
N1 C1 1.390(4) . ? 
N1 C19 1.451(4) . ? 
O1 C1 1.224(4) . ? 
C1 C2 1.493(5) . ? 
C18 C17 1.384(5) . ? 
C18 C13 1.407(5) . ? 
C18 C10 1.506(5) . ? 
C24 C19 1.376(5) . ? 
C24 C23 1.394(5) . ? 
C24 C28 1.510(5) . ? 
C9 C8 1.375(5) . ? 
C9 C4 1.387(5) . ? 
C9 C10 1.515(5) . ? 
C11 C12 1.508(5) . ? 
C11 C2 1.534(5) . ? 
C11 C10 1.561(5) . ? 
C13 C14 1.387(5) . ? 
C13 C3 1.508(5) . ? 
C10 O2 1.413(4) . ? 
C3 C4 1.521(5) . ? 
C3 C2 1.579(5) . ? 
C19 C20 1.408(5) . ? 
C14 C15 1.407(6) . ? 
C23 C22 1.385(6) . ? 
C20 C21 1.390(5) . ? 
C20 C25 1.518(6) . ? 
C15 C16 1.370(7) . ? 
C4 C5 1.383(5) . ? 
C8 C7 1.384(6) . ? 
C21 C22 1.366(6) . ? 
C28 C30 1.517(6) . ? 
C28 C29 1.528(6) . ? 
C5 C6 1.392(6) . ? 
C16 C17 1.366(6) . ? 
C7 C6 1.383(6) . ? 
C25 C27 1.511(7) . ? 
C25 C26 1.520(7) . ? 
 
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 
C12 N1 C1 112.4(3) . . ? 
C12 N1 C19 125.0(3) . . ? 
C1 N1 C19 122.6(3) . . ? 
O1 C1 N1 124.4(4) . . ? 
O1 C1 C2 127.1(3) . . ? 
N1 C1 C2 108.6(3) . . ? 
C17 C18 C13 120.1(3) . . ? 
C17 C18 C10 126.3(4) . . ? 
C13 C18 C10 113.6(3) . . ? 
C19 C24 C23 117.4(4) . . ? 
C19 C24 C28 122.8(3) . . ? 
C23 C24 C28 119.7(4) . . ? 
C8 C9 C4 120.7(4) . . ? 
C8 C9 C10 125.5(4) . . ? 
C4 C9 C10 113.7(3) . . ? 
C12 C11 C2 104.0(3) . . ? 
C12 C11 C10 113.2(3) . . ? 
C2 C11 C10 110.2(3) . . ? 
C14 C13 C18 119.4(4) . . ? 
C14 C13 C3 126.9(4) . . ? 
C18 C13 C3 113.6(3) . . ? 
O2 C10 C18 115.5(3) . . ? 
O2 C10 C9 109.5(3) . . ? 
C18 C10 C9 106.7(3) . . ? 
O2 C10 C11 112.1(3) . . ? 
C18 C10 C11 106.5(3) . . ? 
C9 C10 C11 106.1(3) . . ? 
C13 C3 C4 107.1(3) . . ? 
C13 C3 C2 106.9(3) . . ? 
C4 C3 C2 104.0(3) . . ? 
C24 C19 C20 122.9(3) . . ? 
C24 C19 N1 119.7(3) . . ? 
C20 C19 N1 117.4(3) . . ? 
C1 C2 C11 105.7(3) . . ? 
C1 C2 C3 113.4(3) . . ? 
C11 C2 C3 110.0(3) . . ? 
C13 C14 C15 119.2(4) . . ? 
C22 C23 C24 121.3(4) . . ? 
O3 C12 N1 124.5(3) . . ? 
O3 C12 C11 126.5(3) . . ? 
N1 C12 C11 109.0(3) . . ? 
C21 C20 C19 116.9(4) . . ? 
C21 C20 C25 120.4(4) . . ? 
C19 C20 C25 122.7(4) . . ? 
C16 C15 C14 120.3(4) . . ? 
C5 C4 C9 120.0(4) . . ? 
C5 C4 C3 126.0(4) . . ? 
C9 C4 C3 114.0(3) . . ? 
C9 C8 C7 119.7(4) . . ? 
C22 C21 C20 121.7(4) . . ? 
C24 C28 C30 110.7(4) . . ? 
C24 C28 C29 112.1(4) . . ? 
C30 C28 C29 111.3(4) . . ? 
C21 C22 C23 119.7(4) . . ? 
C4 C5 C6 119.0(4) . . ? 
C17 C16 C15 120.8(5) . . ? 
C6 C7 C8 119.7(4) . . ? 
C7 C6 C5 120.7(4) . . ? 
C27 C25 C20 112.1(5) . . ? 
C27 C25 C26 108.6(4) . . ? 
C20 C25 C26 112.1(4) . . ? 
C16 C17 C18 120.2(4) . . ? 
 
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 
C12 N1 C1 O1 179.7(3) . . . . ? 
C19 N1 C1 O1 -2.3(6) . . . . ? 
C12 N1 C1 C2 -1.2(4) . . . . ? 
C19 N1 C1 C2 176.8(3) . . . . ? 
C17 C18 C13 C14 1.9(5) . . . . ? 
C10 C18 C13 C14 180.0(3) . . . . ? 
C17 C18 C13 C3 -175.6(3) . . . . ? 
C10 C18 C13 C3 2.5(4) . . . . ? 
C17 C18 C10 O2 0.6(5) . . . . ? 
C13 C18 C10 O2 -177.3(3) . . . . ? 
C17 C18 C10 C9 122.5(4) . . . . ? 
C13 C18 C10 C9 -55.4(4) . . . . ? 
C17 C18 C10 C11 -124.6(4) . . . . ? 
C13 C18 C10 C11 57.5(4) . . . . ? 
C8 C9 C10 O2 0.8(5) . . . . ? 
C4 C9 C10 O2 179.3(3) . . . . ? 
C8 C9 C10 C18 -124.8(4) . . . . ? 
C4 C9 C10 C18 53.7(4) . . . . ? 
C8 C9 C10 C11 122.0(4) . . . . ? 
C4 C9 C10 C11 -59.6(4) . . . . ? 
C12 C11 C10 O2 -70.2(4) . . . . ? 
C2 C11 C10 O2 173.8(3) . . . . ? 
C12 C11 C10 C18 57.1(4) . . . . ? 
C2 C11 C10 C18 -59.0(4) . . . . ? 
C12 C11 C10 C9 170.4(3) . . . . ? 
C2 C11 C10 C9 54.4(4) . . . . ? 
C14 C13 C3 C4 -125.6(4) . . . . ? 
C18 C13 C3 C4 51.6(4) . . . . ? 
C14 C13 C3 C2 123.5(4) . . . . ? 
C18 C13 C3 C2 -59.3(4) . . . . ? 
C23 C24 C19 C20 2.5(6) . . . . ? 
C28 C24 C19 C20 -173.7(4) . . . . ? 
C23 C24 C19 N1 -175.4(3) . . . . ? 
C28 C24 C19 N1 8.3(6) . . . . ? 
C12 N1 C19 C24 -95.7(4) . . . . ? 
C1 N1 C19 C24 86.7(4) . . . . ? 
C12 N1 C19 C20 86.3(4) . . . . ? 
C1 N1 C19 C20 -91.4(4) . . . . ? 
O1 C1 C2 C11 176.5(4) . . . . ? 
N1 C1 C2 C11 -2.6(4) . . . . ? 
O1 C1 C2 C3 -63.0(5) . . . . ? 
N1 C1 C2 C3 117.9(3) . . . . ? 
C12 C11 C2 C1 5.0(4) . . . . ? 
C10 C11 C2 C1 126.7(3) . . . . ? 
C12 C11 C2 C3 -117.7(3) . . . . ? 
C10 C11 C2 C3 4.0(4) . . . . ? 
C13 C3 C2 C1 -64.6(4) . . . . ? 
C4 C3 C2 C1 -177.7(3) . . . . ? 
C13 C3 C2 C11 53.5(4) . . . . ? 
C4 C3 C2 C11 -59.6(4) . . . . ? 
C18 C13 C14 C15 -1.9(5) . . . . ? 
C3 C13 C14 C15 175.2(4) . . . . ? 
C19 C24 C23 C22 0.3(6) . . . . ? 
C28 C24 C23 C22 176.7(4) . . . . ? 
C1 N1 C12 O3 -177.2(4) . . . . ? 
C19 N1 C12 O3 4.9(6) . . . . ? 
C1 N1 C12 C11 4.6(4) . . . . ? 
C19 N1 C12 C11 -173.3(3) . . . . ? 
C2 C11 C12 O3 176.0(4) . . . . ? 
C10 C11 C12 O3 56.3(5) . . . . ? 
C2 C11 C12 N1 -5.8(4) . . . . ? 
C10 C11 C12 N1 -125.5(3) . . . . ? 
C24 C19 C20 C21 -2.6(6) . . . . ? 
N1 C19 C20 C21 175.4(3) . . . . ? 
C24 C19 C20 C25 177.4(4) . . . . ? 
N1 C19 C20 C25 -4.6(6) . . . . ? 
C13 C14 C15 C16 0.7(6) . . . . ? 
C8 C9 C4 C5 0.1(6) . . . . ? 
C10 C9 C4 C5 -178.5(3) . . . . ? 
C8 C9 C4 C3 179.2(3) . . . . ? 
C10 C9 C4 C3 0.6(5) . . . . ? 
C13 C3 C4 C5 125.4(4) . . . . ? 
C2 C3 C4 C5 -121.7(4) . . . . ? 
C13 C3 C4 C9 -53.6(4) . . . . ? 
C2 C3 C4 C9 59.3(4) . . . . ? 
C4 C9 C8 C7 -0.7(6) . . . . ? 
C10 C9 C8 C7 177.7(4) . . . . ? 
C19 C20 C21 C22 -0.2(6) . . . . ? 
C25 C20 C21 C22 179.8(4) . . . . ? 
C19 C24 C28 C30 107.6(4) . . . . ? 
C23 C24 C28 C30 -68.5(5) . . . . ? 
C19 C24 C28 C29 -127.4(4) . . . . ? 
C23 C24 C28 C29 56.4(5) . . . . ? 
C20 C21 C22 C23 2.9(6) . . . . ? 
C24 C23 C22 C21 -3.0(6) . . . . ? 
C9 C4 C5 C6 1.0(6) . . . . ? 
C3 C4 C5 C6 -178.0(4) . . . . ? 
C14 C15 C16 C17 0.6(7) . . . . ? 
C9 C8 C7 C6 0.3(6) . . . . ? 
C8 C7 C6 C5 0.8(7) . . . . ? 
C4 C5 C6 C7 -1.5(6) . . . . ? 
C21 C20 C25 C27 52.6(6) . . . . ? 
C19 C20 C25 C27 -127.4(5) . . . . ? 
C21 C20 C25 C26 -69.9(6) . . . . ? 
C19 C20 C25 C26 110.1(5) . . . . ? 
C15 C16 C17 C18 -0.7(6) . . . . ? 
C13 C18 C17 C16 -0.6(5) . . . . ? 
C10 C18 C17 C16 -178.4(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.943 
_diffrn_reflns_theta_full              27.45 
_diffrn_measured_fraction_theta_full   0.943 
_refine_diff_density_max    0.171 
_refine_diff_density_min   -0.191 
_refine_diff_density_rms    0.044 
