 
data_pc_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C41 H24' 
_chemical_formula_weight          516.60 
 
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            'Monoclinic'
_symmetry_space_group_name_H-M    'P21/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    14.999(5) 
_cell_length_b                    11.913(4) 
_cell_length_c                    16.835(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.752(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      2813.0(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1026
_cell_measurement_theta_min       2.32
_cell_measurement_theta_max       18.27
 
_exptl_crystal_description        block 
_exptl_crystal_colour             white
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.220 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1080 
_exptl_absorpt_coefficient_mu     0.069 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9843 
_exptl_absorpt_correction_T_max   0.9897 
_exptl_absorpt_process_details    ? 
 
_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             17160 
_diffrn_reflns_av_R_equivalents   0.0748 
_diffrn_reflns_av_sigmaI/netI     0.1109 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.32 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              6379 
_reflns_number_gt                 2294 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT' 
_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)+(0.0100P)²+0.0000P] 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          6379 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1821 
_refine_ls_R_factor_gt            0.0545 
_refine_ls_wR_factor_ref          0.1080 
_refine_ls_wR_factor_gt           0.0830 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.022 
_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 -0.20939(19) -0.0395(2) -0.2788(2) 0.0720(8) Uani 1 1 d . . . 
H1 H -0.2110 -0.1079 -0.2527 0.086 Uiso 1 1 calc R . . 
C2 C -0.26005(19) -0.0269(3) -0.3649(2) 0.0741(9) Uani 1 1 d . . . 
H2 H -0.2950 -0.0868 -0.3961 0.089 Uiso 1 1 calc R . . 
C3 C -0.25889(18) 0.0735(3) -0.40443(18) 0.0710(8) Uani 1 1 d . . . 
H3 H -0.2929 0.0808 -0.4623 0.085 Uiso 1 1 calc R . . 
C4 C -0.20736(17) 0.1649(2) -0.35904(18) 0.0575(7) Uani 1 1 d . . . 
C5 C -0.20632(18) 0.2716(2) -0.39846(18) 0.0671(8) Uani 1 1 d . . . 
H5 H -0.2421 0.2813 -0.4558 0.080 Uiso 1 1 calc R . . 
C6 C -0.15480(18) 0.3569(2) -0.35405(18) 0.0638(8) Uani 1 1 d . . . 
H6 H -0.1554 0.4249 -0.3813 0.077 Uiso 1 1 calc R . . 
C7 C -0.09883(17) 0.3469(2) -0.26595(17) 0.0512(7) Uani 1 1 d . . . 
C8 C -0.04156(17) 0.4333(2) -0.21895(18) 0.0579(7) Uani 1 1 d . . . 
H8 H -0.0379 0.5004 -0.2459 0.070 Uiso 1 1 calc R . . 
C9 C 0.00950(16) 0.4217(2) -0.13377(18) 0.0572(7) Uani 1 1 d . . . 
H9 H 0.0471 0.4811 -0.1046 0.069 Uiso 1 1 calc R . . 
C10 C 0.00672(16) 0.3233(2) -0.08964(16) 0.0488(6) Uani 1 1 d . . . 
C11 C -0.04646(16) 0.2316(2) -0.13557(17) 0.0485(6) Uani 1 1 d . . . 
C12 C -0.09963(16) 0.2435(2) -0.22329(17) 0.0479(6) Uani 1 1 d . . . 
C13 C -0.15524(16) 0.1523(2) -0.27204(17) 0.0512(7) Uani 1 1 d . . . 
C14 C -0.15622(17) 0.0487(2) -0.23067(18) 0.0570(7) Uani 1 1 d . . . 
C15 C -0.10017(18) 0.0375(2) -0.14303(18) 0.0664(8) Uani 1 1 d . . . 
H15 H -0.0998 -0.0309 -0.1163 0.080 Uiso 1 1 calc R . . 
C16 C -0.04735(17) 0.1232(2) -0.09731(16) 0.0615(7) Uani 1 1 d . . . 
H16 H -0.0110 0.1121 -0.0403 0.074 Uiso 1 1 calc R . . 
C17 C 0.05857(17) 0.32132(17) 0.00312(16) 0.0476(6) Uani 1 1 d . . . 
C18 C 0.01285(17) 0.28844(19) 0.05913(18) 0.0586(7) Uani 1 1 d . . . 
H18 H -0.0499 0.2634 0.0367 0.070 Uiso 1 1 calc R . . 
C19 C 0.05778(18) 0.29196(19) 0.14651(18) 0.0591(7) Uani 1 1 d . . . 
H19 H 0.0257 0.2694 0.1820 0.071 Uiso 1 1 calc R . . 
C20 C 0.15105(18) 0.32947(18) 0.18039(16) 0.0492(6) Uani 1 1 d . . . 
C21 C 0.19829(16) 0.36228(18) 0.12579(16) 0.0454(6) Uani 1 1 d . . . 
C22 C 0.15288(16) 0.35872(18) 0.03887(16) 0.0505(6) Uani 1 1 d . . . 
H22 H 0.1853 0.3814 0.0036 0.061 Uiso 1 1 calc R . . 
C23 C 0.21500(18) 0.34480(18) 0.26813(16) 0.0504(7) Uani 1 1 d . . . 
C24 C 0.2015(2) 0.32472(19) 0.34468(18) 0.0669(8) Uani 1 1 d . . . 
H24 H 0.1434 0.2974 0.3449 0.080 Uiso 1 1 calc R . . 
C25 C 0.2752(2) 0.3459(2) 0.42028(19) 0.0769(9) Uani 1 1 d . . . 
H25 H 0.2669 0.3324 0.4716 0.092 Uiso 1 1 calc R . . 
C26 C 0.3614(2) 0.3869(2) 0.42001(18) 0.0802(9) Uani 1 1 d . . . 
H26 H 0.4105 0.4015 0.4711 0.096 Uiso 1 1 calc R . . 
C27 C 0.37473(19) 0.4066(2) 0.34338(18) 0.0684(8) Uani 1 1 d . . . 
H27 H 0.4329 0.4334 0.3432 0.082 Uiso 1 1 calc R . . 
C28 C 0.30179(18) 0.38606(18) 0.26860(16) 0.0512(6) Uani 1 1 d . . . 
C29 C 0.29915(16) 0.39950(19) 0.17704(15) 0.0485(6) Uani 1 1 d . . . 
C30 C 0.32595(17) 0.5177(2) 0.15747(15) 0.0536(7) Uani 1 1 d . . . 
C31 C 0.28033(19) 0.6167(2) 0.15995(17) 0.0719(8) Uani 1 1 d . . . 
H31 H 0.2247 0.6174 0.1725 0.086 Uiso 1 1 calc R . . 
C32 C 0.3189(3) 0.7156(2) 0.14336(19) 0.0929(10) Uani 1 1 d . . . 
H32 H 0.2896 0.7837 0.1456 0.112 Uiso 1 1 calc R . . 
C33 C 0.3998(3) 0.7140(3) 0.1237(2) 0.1063(13) Uani 1 1 d . . . 
H33 H 0.4244 0.7812 0.1122 0.128 Uiso 1 1 calc R . . 
C34 C 0.4460(2) 0.6147(3) 0.1206(2) 0.0972(11) Uani 1 1 d . . . 
H34 H 0.5011 0.6146 0.1074 0.117 Uiso 1 1 calc R . . 
C35 C 0.40824(18) 0.5147(3) 0.13764(16) 0.0654(8) Uani 1 1 d . . . 
C36 C 0.43937(18) 0.3989(3) 0.13911(16) 0.0714(8) Uani 1 1 d . . . 
C37 C 0.5164(2) 0.3511(4) 0.1242(2) 0.1104(13) Uani 1 1 d . . . 
H37 H 0.5591 0.3959 0.1096 0.132 Uiso 1 1 calc R . . 
C38 C 0.5290(3) 0.2364(4) 0.1311(3) 0.1265(18) Uani 1 1 d . . . 
H38 H 0.5803 0.2040 0.1209 0.152 Uiso 1 1 calc R . . 
C39 C 0.4673(3) 0.1697(3) 0.1528(2) 0.1110(13) Uani 1 1 d . . . 
H39 H 0.4773 0.0925 0.1574 0.133 Uiso 1 1 calc R . . 
C40 C 0.3898(2) 0.2155(3) 0.16816(17) 0.0776(9) Uani 1 1 d . . . 
H40 H 0.3479 0.1700 0.1832 0.093 Uiso 1 1 calc R . . 
C41 C 0.37659(17) 0.3298(2) 0.16053(16) 0.0584(7) 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 C2 1.386(4) . ? 
C1 C14 1.392(3) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.372(3) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.396(3) . ? 
C3 H3 0.9300 . ? 
C4 C13 1.403(3) . ? 
C4 C5 1.436(3) . ? 
C5 C6 1.334(3) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.427(3) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.394(3) . ? 
C7 C12 1.428(3) . ? 
C8 C9 1.373(3) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.397(3) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.411(3) . ? 
C10 C17 1.478(3) . ? 
C11 C12 1.415(3) . ? 
C11 C16 1.445(3) . ? 
C12 C13 1.437(3) . ? 
C13 C14 1.420(3) . ? 
C14 C15 1.422(3) . ? 
C15 C16 1.353(3) . ? 
C15 H15 0.9300 . ? 
C16 H16 0.9300 . ? 
C17 C22 1.399(3) . ? 
C17 C18 1.404(3) . ? 
C18 C19 1.385(3) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.385(3) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.401(3) . ? 
C20 C23 1.460(3) . ? 
C21 C22 1.379(3) . ? 
C21 C29 1.518(3) . ? 
C22 H22 0.9300 . ? 
C23 C28 1.389(3) . ? 
C23 C24 1.395(3) . ? 
C24 C25 1.382(3) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.383(3) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.394(3) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.366(3) . ? 
C27 H27 0.9300 . ? 
C28 C29 1.536(3) . ? 
C29 C41 1.531(3) . ? 
C29 C30 1.531(3) . ? 
C30 C31 1.372(3) . ? 
C30 C35 1.389(3) . ? 
C31 C32 1.384(3) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.367(4) . ? 
C32 H32 0.9300 . ? 
C33 C34 1.381(4) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.391(4) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.453(3) . ? 
C36 C37 1.390(4) . ? 
C36 C41 1.391(3) . ? 
C37 C38 1.379(4) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.364(4) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.389(4) . ? 
C39 H39 0.9300 . ? 
C40 C41 1.376(3) . ? 
C40 H40 0.9300 . ? 
 
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 
C2 C1 C14 121.1(3) . . ? 
C2 C1 H1 119.5 . . ? 
C14 C1 H1 119.5 . . ? 
C3 C2 C1 120.3(3) . . ? 
C3 C2 H2 119.8 . . ? 
C1 C2 H2 119.8 . . ? 
C2 C3 C4 121.0(3) . . ? 
C2 C3 H3 119.5 . . ? 
C4 C3 H3 119.5 . . ? 
C3 C4 C13 118.9(3) . . ? 
C3 C4 C5 122.1(3) . . ? 
C13 C4 C5 119.0(3) . . ? 
C6 C5 C4 120.9(3) . . ? 
C6 C5 H5 119.5 . . ? 
C4 C5 H5 119.5 . . ? 
C5 C6 C7 122.0(3) . . ? 
C5 C6 H6 119.0 . . ? 
C7 C6 H6 119.0 . . ? 
C8 C7 C6 123.1(3) . . ? 
C8 C7 C12 117.7(2) . . ? 
C6 C7 C12 119.2(2) . . ? 
C9 C8 C7 121.4(2) . . ? 
C9 C8 H8 119.3 . . ? 
C7 C8 H8 119.3 . . ? 
C8 C9 C10 122.0(2) . . ? 
C8 C9 H9 119.0 . . ? 
C10 C9 H9 119.0 . . ? 
C9 C10 C11 118.4(2) . . ? 
C9 C10 C17 118.1(2) . . ? 
C11 C10 C17 123.4(2) . . ? 
C10 C11 C12 119.6(2) . . ? 
C10 C11 C16 122.7(2) . . ? 
C12 C11 C16 117.7(2) . . ? 
C11 C12 C7 120.6(2) . . ? 
C11 C12 C13 121.2(2) . . ? 
C7 C12 C13 118.1(2) . . ? 
C4 C13 C14 120.4(3) . . ? 
C4 C13 C12 120.7(3) . . ? 
C14 C13 C12 118.8(2) . . ? 
C1 C14 C13 118.3(3) . . ? 
C1 C14 C15 122.6(3) . . ? 
C13 C14 C15 119.0(2) . . ? 
C16 C15 C14 122.1(2) . . ? 
C16 C15 H15 119.0 . . ? 
C14 C15 H15 119.0 . . ? 
C15 C16 C11 121.1(2) . . ? 
C15 C16 H16 119.4 . . ? 
C11 C16 H16 119.4 . . ? 
C22 C17 C18 117.4(2) . . ? 
C22 C17 C10 121.5(2) . . ? 
C18 C17 C10 121.0(2) . . ? 
C19 C18 C17 122.4(2) . . ? 
C19 C18 H18 118.8 . . ? 
C17 C18 H18 118.8 . . ? 
C20 C19 C18 119.2(2) . . ? 
C20 C19 H19 120.4 . . ? 
C18 C19 H19 120.4 . . ? 
C19 C20 C21 119.5(2) . . ? 
C19 C20 C23 131.5(2) . . ? 
C21 C20 C23 109.0(2) . . ? 
C22 C21 C20 120.9(2) . . ? 
C22 C21 C29 129.1(2) . . ? 
C20 C21 C29 110.0(2) . . ? 
C21 C22 C17 120.7(2) . . ? 
C21 C22 H22 119.7 . . ? 
C17 C22 H22 119.7 . . ? 
C28 C23 C24 119.9(2) . . ? 
C28 C23 C20 109.2(2) . . ? 
C24 C23 C20 130.9(2) . . ? 
C25 C24 C23 119.2(3) . . ? 
C25 C24 H24 120.4 . . ? 
C23 C24 H24 120.4 . . ? 
C24 C25 C26 120.4(3) . . ? 
C24 C25 H25 119.8 . . ? 
C26 C25 H25 119.8 . . ? 
C25 C26 C27 120.2(3) . . ? 
C25 C26 H26 119.9 . . ? 
C27 C26 H26 119.9 . . ? 
C28 C27 C26 119.5(2) . . ? 
C28 C27 H27 120.3 . . ? 
C26 C27 H27 120.3 . . ? 
C27 C28 C23 120.8(2) . . ? 
C27 C28 C29 129.3(2) . . ? 
C23 C28 C29 109.9(2) . . ? 
C21 C29 C41 113.94(19) . . ? 
C21 C29 C30 115.52(19) . . ? 
C41 C29 C30 100.69(19) . . ? 
C21 C29 C28 101.89(18) . . ? 
C41 C29 C28 112.0(2) . . ? 
C30 C29 C28 113.34(19) . . ? 
C31 C30 C35 121.6(3) . . ? 
C31 C30 C29 127.7(2) . . ? 
C35 C30 C29 110.6(2) . . ? 
C30 C31 C32 118.5(3) . . ? 
C30 C31 H31 120.7 . . ? 
C32 C31 H31 120.7 . . ? 
C33 C32 C31 120.5(3) . . ? 
C33 C32 H32 119.8 . . ? 
C31 C32 H32 119.8 . . ? 
C32 C33 C34 121.4(3) . . ? 
C32 C33 H33 119.3 . . ? 
C34 C33 H33 119.3 . . ? 
C33 C34 C35 118.7(3) . . ? 
C33 C34 H34 120.7 . . ? 
C35 C34 H34 120.7 . . ? 
C30 C35 C34 119.3(3) . . ? 
C30 C35 C36 109.1(2) . . ? 
C34 C35 C36 131.6(3) . . ? 
C37 C36 C41 119.1(3) . . ? 
C37 C36 C35 132.0(3) . . ? 
C41 C36 C35 108.9(2) . . ? 
C38 C37 C36 119.3(4) . . ? 
C38 C37 H37 120.4 . . ? 
C36 C37 H37 120.4 . . ? 
C39 C38 C37 121.0(4) . . ? 
C39 C38 H38 119.5 . . ? 
C37 C38 H38 119.5 . . ? 
C38 C39 C40 120.8(4) . . ? 
C38 C39 H39 119.6 . . ? 
C40 C39 H39 119.6 . . ? 
C41 C40 C39 118.3(3) . . ? 
C41 C40 H40 120.8 . . ? 
C39 C40 H40 120.8 . . ? 
C40 C41 C36 121.5(3) . . ? 
C40 C41 C29 127.8(2) . . ? 
C36 C41 C29 110.7(2) . . ? 
 
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 
C14 C1 C2 C3 -0.2(4) . . . . ? 
C1 C2 C3 C4 -0.3(4) . . . . ? 
C2 C3 C4 C13 0.9(4) . . . . ? 
C2 C3 C4 C5 -178.8(2) . . . . ? 
C3 C4 C5 C6 -178.5(2) . . . . ? 
C13 C4 C5 C6 1.7(3) . . . . ? 
C4 C5 C6 C7 -0.2(4) . . . . ? 
C5 C6 C7 C8 177.5(2) . . . . ? 
C5 C6 C7 C12 -1.6(4) . . . . ? 
C6 C7 C8 C9 178.4(2) . . . . ? 
C12 C7 C8 C9 -2.6(3) . . . . ? 
C7 C8 C9 C10 -0.2(4) . . . . ? 
C8 C9 C10 C11 3.4(3) . . . . ? 
C8 C9 C10 C17 -175.7(2) . . . . ? 
C9 C10 C11 C12 -3.7(3) . . . . ? 
C17 C10 C11 C12 175.4(2) . . . . ? 
C9 C10 C11 C16 174.6(2) . . . . ? 
C17 C10 C11 C16 -6.3(3) . . . . ? 
C10 C11 C12 C7 0.9(3) . . . . ? 
C16 C11 C12 C7 -177.45(19) . . . . ? 
C10 C11 C12 C13 -179.52(19) . . . . ? 
C16 C11 C12 C13 2.1(3) . . . . ? 
C8 C7 C12 C11 2.2(3) . . . . ? 
C6 C7 C12 C11 -178.7(2) . . . . ? 
C8 C7 C12 C13 -177.4(2) . . . . ? 
C6 C7 C12 C13 1.7(3) . . . . ? 
C3 C4 C13 C14 -1.0(3) . . . . ? 
C5 C4 C13 C14 178.7(2) . . . . ? 
C3 C4 C13 C12 178.7(2) . . . . ? 
C5 C4 C13 C12 -1.6(3) . . . . ? 
C11 C12 C13 C4 -179.7(2) . . . . ? 
C7 C12 C13 C4 -0.2(3) . . . . ? 
C11 C12 C13 C14 0.0(3) . . . . ? 
C7 C12 C13 C14 179.5(2) . . . . ? 
C2 C1 C14 C13 0.1(4) . . . . ? 
C2 C1 C14 C15 -177.3(2) . . . . ? 
C4 C13 C14 C1 0.5(3) . . . . ? 
C12 C13 C14 C1 -179.2(2) . . . . ? 
C4 C13 C14 C15 178.0(2) . . . . ? 
C12 C13 C14 C15 -1.7(3) . . . . ? 
C1 C14 C15 C16 178.7(2) . . . . ? 
C13 C14 C15 C16 1.3(4) . . . . ? 
C14 C15 C16 C11 0.9(4) . . . . ? 
C10 C11 C16 C15 179.1(2) . . . . ? 
C12 C11 C16 C15 -2.6(3) . . . . ? 
C9 C10 C17 C22 -48.2(3) . . . . ? 
C11 C10 C17 C22 132.8(2) . . . . ? 
C9 C10 C17 C18 127.7(2) . . . . ? 
C11 C10 C17 C18 -51.3(3) . . . . ? 
C22 C17 C18 C19 -0.1(3) . . . . ? 
C10 C17 C18 C19 -176.1(2) . . . . ? 
C17 C18 C19 C20 0.2(4) . . . . ? 
C18 C19 C20 C21 -0.5(3) . . . . ? 
C18 C19 C20 C23 178.4(2) . . . . ? 
C19 C20 C21 C22 0.6(3) . . . . ? 
C23 C20 C21 C22 -178.4(2) . . . . ? 
C19 C20 C21 C29 -179.8(2) . . . . ? 
C23 C20 C21 C29 1.2(2) . . . . ? 
C20 C21 C22 C17 -0.5(3) . . . . ? 
C29 C21 C22 C17 180.0(2) . . . . ? 
C18 C17 C22 C21 0.2(3) . . . . ? 
C10 C17 C22 C21 176.3(2) . . . . ? 
C19 C20 C23 C28 -179.3(2) . . . . ? 
C21 C20 C23 C28 -0.4(3) . . . . ? 
C19 C20 C23 C24 0.9(4) . . . . ? 
C21 C20 C23 C24 179.8(2) . . . . ? 
C28 C23 C24 C25 -0.3(4) . . . . ? 
C20 C23 C24 C25 179.4(2) . . . . ? 
C23 C24 C25 C26 0.3(4) . . . . ? 
C24 C25 C26 C27 -0.5(4) . . . . ? 
C25 C26 C27 C28 0.7(4) . . . . ? 
C26 C27 C28 C23 -0.7(4) . . . . ? 
C26 C27 C28 C29 -179.2(2) . . . . ? 
C24 C23 C28 C27 0.5(3) . . . . ? 
C20 C23 C28 C27 -179.3(2) . . . . ? 
C24 C23 C28 C29 179.3(2) . . . . ? 
C20 C23 C28 C29 -0.5(3) . . . . ? 
C22 C21 C29 C41 -61.0(3) . . . . ? 
C20 C21 C29 C41 119.4(2) . . . . ? 
C22 C21 C29 C30 54.9(3) . . . . ? 
C20 C21 C29 C30 -124.7(2) . . . . ? 
C22 C21 C29 C28 178.2(2) . . . . ? 
C20 C21 C29 C28 -1.4(2) . . . . ? 
C27 C28 C29 C21 179.8(2) . . . . ? 
C23 C28 C29 C21 1.1(2) . . . . ? 
C27 C28 C29 C41 57.6(3) . . . . ? 
C23 C28 C29 C41 -121.0(2) . . . . ? 
C27 C28 C29 C30 -55.4(3) . . . . ? 
C23 C28 C29 C30 125.9(2) . . . . ? 
C21 C29 C30 C31 55.6(3) . . . . ? 
C41 C29 C30 C31 178.9(2) . . . . ? 
C28 C29 C30 C31 -61.4(3) . . . . ? 
C21 C29 C30 C35 -126.0(2) . . . . ? 
C41 C29 C30 C35 -2.7(3) . . . . ? 
C28 C29 C30 C35 117.0(2) . . . . ? 
C35 C30 C31 C32 -1.0(4) . . . . ? 
C29 C30 C31 C32 177.3(2) . . . . ? 
C30 C31 C32 C33 1.0(4) . . . . ? 
C31 C32 C33 C34 -0.7(5) . . . . ? 
C32 C33 C34 C35 0.3(5) . . . . ? 
C31 C30 C35 C34 0.6(4) . . . . ? 
C29 C30 C35 C34 -177.9(2) . . . . ? 
C31 C30 C35 C36 -179.4(2) . . . . ? 
C29 C30 C35 C36 2.1(3) . . . . ? 
C33 C34 C35 C30 -0.2(5) . . . . ? 
C33 C34 C35 C36 179.8(3) . . . . ? 
C30 C35 C36 C37 -179.9(3) . . . . ? 
C34 C35 C36 C37 0.1(5) . . . . ? 
C30 C35 C36 C41 -0.4(3) . . . . ? 
C34 C35 C36 C41 179.6(3) . . . . ? 
C41 C36 C37 C38 -0.2(5) . . . . ? 
C35 C36 C37 C38 179.3(3) . . . . ? 
C36 C37 C38 C39 -0.3(6) . . . . ? 
C37 C38 C39 C40 0.3(6) . . . . ? 
C38 C39 C40 C41 0.3(5) . . . . ? 
C39 C40 C41 C36 -0.8(4) . . . . ? 
C39 C40 C41 C29 -177.7(3) . . . . ? 
C37 C36 C41 C40 0.8(4) . . . . ? 
C35 C36 C41 C40 -178.8(2) . . . . ? 
C37 C36 C41 C29 178.2(2) . . . . ? 
C35 C36 C41 C29 -1.4(3) . . . . ? 
C21 C29 C41 C40 -56.0(3) . . . . ? 
C30 C29 C41 C40 179.7(2) . . . . ? 
C28 C29 C41 C40 58.9(3) . . . . ? 
C21 C29 C41 C36 126.8(2) . . . . ? 
C30 C29 C41 C36 2.5(3) . . . . ? 
C28 C29 C41 C36 -118.2(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              27.46 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    0.148 
_refine_diff_density_min   -0.204 
_refine_diff_density_rms    0.039 
