# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e:\131209b\work\mo_131209b_0m
_database_code_depnum_ccdc_archive 'CCDC 1010824'
_audit_update_record             
;
2014-06-27 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26'
_chemical_formula_weight         530.63

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   P2(1)/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                   17.948(3)
_cell_length_b                   7.2978(13)
_cell_length_c                   21.108(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.866(3)
_cell_angle_gamma                90.00
_cell_volume                     2705.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3078
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.40

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16023
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5884
_reflns_number_gt                3708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.1006P)²+0.0206P] 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         5884
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.37342(10) 0.1031(3) 0.54863(9) 0.0309(4) Uani 1 1 d . . .
C2 C 0.37660(12) -0.0658(3) 0.51503(10) 0.0388(5) Uani 1 1 d . . .
H2 H 0.3371 -0.0959 0.4807 0.047 Uiso 1 1 calc R . .
C3 C 0.43611(13) -0.1837(3) 0.53214(11) 0.0470(6) Uani 1 1 d . . .
H3 H 0.4367 -0.2920 0.5090 0.056 Uiso 1 1 calc R . .
C4 C 0.49673(13) -0.1445(4) 0.58419(13) 0.0540(7) Uani 1 1 d . . .
H4 H 0.5374 -0.2254 0.5949 0.065 Uiso 1 1 calc R . .
C5 C 0.49546(13) 0.0104(4) 0.61822(12) 0.0508(6) Uani 1 1 d . . .
H5 H 0.5351 0.0338 0.6532 0.061 Uiso 1 1 calc R . .
C6 C 0.43544(11) 0.1395(3) 0.60242(10) 0.0385(5) Uani 1 1 d . . .
C7 C 0.43392(12) 0.2995(3) 0.63811(11) 0.0455(6) Uani 1 1 d . . .
H7 H 0.4733 0.3212 0.6735 0.055 Uiso 1 1 calc R . .
C8 C 0.37592(12) 0.4279(3) 0.62291(9) 0.0372(5) Uani 1 1 d . . .
C9 C 0.31407(11) 0.3946(3) 0.56917(9) 0.0312(4) Uani 1 1 d . . .
C10 C 0.31274(11) 0.2291(3) 0.53331(9) 0.0295(4) Uani 1 1 d . . .
C11 C 0.25735(12) 0.5339(3) 0.55587(10) 0.0361(5) Uani 1 1 d . . .
H11 H 0.2171 0.5194 0.5206 0.043 Uiso 1 1 calc R . .
C12 C 0.25980(14) 0.6869(3) 0.59266(11) 0.0445(6) Uani 1 1 d . . .
H12 H 0.2212 0.7736 0.5826 0.053 Uiso 1 1 calc R . .
C13 C 0.32039(15) 0.7157(3) 0.64603(11) 0.0502(6) Uani 1 1 d . . .
H13 H 0.3214 0.8204 0.6713 0.060 Uiso 1 1 calc R . .
C14 C 0.37655(14) 0.5916(3) 0.66019(10) 0.0476(6) Uani 1 1 d . . .
H14 H 0.4167 0.6126 0.6950 0.057 Uiso 1 1 calc R . .
C15 C 0.24516(11) 0.1929(3) 0.47981(9) 0.0275(4) Uani 1 1 d . . .
C16 C 0.17353(11) 0.1969(3) 0.49181(9) 0.0279(4) Uani 1 1 d . . .
C17 C 0.15161(11) 0.1864(3) 0.55621(9) 0.0305(4) Uani 1 1 d . . .
C18 C 0.19394(12) 0.1475(3) 0.61775(9) 0.0370(5) Uani 1 1 d . . .
H18 H 0.2463 0.1296 0.6241 0.044 Uiso 1 1 calc R . .
C19 C 0.15757(14) 0.1360(3) 0.66911(11) 0.0488(6) Uani 1 1 d . . .
H19 H 0.1857 0.1110 0.7103 0.059 Uiso 1 1 calc R . .
C20 C 0.07997(16) 0.1610(4) 0.66008(12) 0.0604(7) Uani 1 1 d . . .
H20 H 0.0564 0.1535 0.6953 0.073 Uiso 1 1 calc R . .
C21 C 0.03669(15) 0.1971(4) 0.59928(12) 0.0570(7) Uani 1 1 d . . .
H21 H -0.0157 0.2127 0.5932 0.068 Uiso 1 1 calc R . .
C22 C 0.07289(12) 0.2095(3) 0.54766(11) 0.0385(5) Uani 1 1 d . . .
C23 C 0.04132(12) 0.2394(3) 0.47903(10) 0.0395(5) Uani 1 1 d . . .
C24 C -0.03242(14) 0.2837(4) 0.44846(13) 0.0572(7) Uani 1 1 d . . .
H24 H -0.0706 0.2948 0.4720 0.069 Uiso 1 1 calc R . .
C25 C -0.04798(14) 0.3110(4) 0.38259(14) 0.0620(8) Uani 1 1 d . . .
H25 H -0.0972 0.3410 0.3614 0.074 Uiso 1 1 calc R . .
C26 C 0.00893(14) 0.2942(4) 0.34740(12) 0.0521(6) Uani 1 1 d . . .
H26 H -0.0026 0.3127 0.3029 0.063 Uiso 1 1 calc R . .
C27 C 0.08253(12) 0.2502(3) 0.37771(10) 0.0396(5) Uani 1 1 d . . .
H27 H 0.1203 0.2387 0.3537 0.047 Uiso 1 1 calc R . .
C28 C 0.09978(11) 0.2234(3) 0.44441(10) 0.0320(5) Uani 1 1 d . . .
C29 C 0.25700(11) 0.1545(3) 0.41280(9) 0.0296(4) Uani 1 1 d . . .
C30 C 0.22673(11) -0.0104(3) 0.38180(9) 0.0308(4) Uani 1 1 d . . .
C31 C 0.18925(12) -0.1472(3) 0.41213(10) 0.0369(5) Uani 1 1 d . . .
H31 H 0.1865 -0.1326 0.4554 0.044 Uiso 1 1 calc R . .
C32 C 0.15753(13) -0.2978(3) 0.37977(11) 0.0435(5) Uani 1 1 d . . .
H32 H 0.1332 -0.3837 0.4010 0.052 Uiso 1 1 calc R . .
C33 C 0.16106(14) -0.3256(3) 0.31426(11) 0.0496(6) Uani 1 1 d . . .
H33 H 0.1375 -0.4270 0.2920 0.060 Uiso 1 1 calc R . .
C34 C 0.19873(14) -0.2047(3) 0.28405(11) 0.0474(6) Uani 1 1 d . . .
H34 H 0.2019 -0.2255 0.2412 0.057 Uiso 1 1 calc R . .
C35 C 0.23386(12) -0.0457(3) 0.31633(9) 0.0363(5) Uani 1 1 d . . .
C36 C 0.27373(13) 0.0774(3) 0.28556(9) 0.0425(6) Uani 1 1 d . . .
H36 H 0.2791 0.0524 0.2435 0.051 Uiso 1 1 calc R . .
C37 C 0.30572(11) 0.2364(3) 0.31550(9) 0.0364(5) Uani 1 1 d . . .
C38 C 0.29605(10) 0.2788(3) 0.37986(9) 0.0299(4) Uani 1 1 d . . .
C39 C 0.32547(12) 0.4507(3) 0.40646(10) 0.0360(5) Uani 1 1 d . . .
H39 H 0.3202 0.4824 0.4480 0.043 Uiso 1 1 calc R . .
C40 C 0.36094(12) 0.5690(3) 0.37253(11) 0.0444(6) Uani 1 1 d . . .
H40 H 0.3787 0.6806 0.3909 0.053 Uiso 1 1 calc R . .
C41 C 0.37110(13) 0.5240(4) 0.30965(11) 0.0486(6) Uani 1 1 d . . .
H41 H 0.3963 0.6049 0.2872 0.058 Uiso 1 1 calc R . .
C42 C 0.34413(13) 0.3633(4) 0.28229(10) 0.0461(6) Uani 1 1 d . . .
H42 H 0.3508 0.3351 0.2409 0.055 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
C1 C10 1.411(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.442(3) . ?
C2 C3 1.361(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.418(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9300 . ?
C8 C14 1.429(3) . ?
C8 C9 1.435(3) . ?
C9 C10 1.423(3) . ?
C9 C11 1.426(3) . ?
C10 C15 1.501(3) . ?
C11 C12 1.355(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.411(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.342(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.361(3) . ?
C15 C29 1.499(3) . ?
C16 C17 1.493(3) . ?
C16 C28 1.499(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.459(3) . ?
C23 C24 1.386(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(3) . ?
C27 H27 0.9300 . ?
C29 C38 1.413(3) . ?
C29 C30 1.423(3) . ?
C30 C31 1.427(3) . ?
C30 C35 1.437(3) . ?
C31 C32 1.356(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.412(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.349(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.425(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(3) . ?
C36 C37 1.388(3) . ?
C36 H36 0.9300 . ?
C37 C42 1.422(3) . ?
C37 C38 1.438(3) . ?
C38 C39 1.430(3) . ?
C39 C40 1.360(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.415(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.353(3) . ?
C41 H41 0.9300 . ?
C42 H42 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
C10 C1 C2 123.77(18) . . ?
C10 C1 C6 119.70(19) . . ?
C2 C1 C6 116.49(19) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 C1 118.8(2) . . ?
C5 C6 C1 119.3(2) . . ?
C8 C7 C6 122.6(2) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C14 121.1(2) . . ?
C7 C8 C9 119.3(2) . . ?
C14 C8 C9 119.6(2) . . ?
C10 C9 C11 124.58(18) . . ?
C10 C9 C8 119.34(19) . . ?
C11 C9 C8 116.08(19) . . ?
C1 C10 C9 120.21(18) . . ?
C1 C10 C15 121.61(17) . . ?
C9 C10 C15 118.17(17) . . ?
C12 C11 C9 122.5(2) . . ?
C12 C11 H11 118.8 . . ?
C9 C11 H11 118.8 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C8 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C8 C14 H14 119.3 . . ?
C16 C15 C29 120.15(17) . . ?
C16 C15 C10 120.30(16) . . ?
C29 C15 C10 119.54(16) . . ?
C15 C16 C17 127.18(17) . . ?
C15 C16 C28 128.10(17) . . ?
C17 C16 C28 104.64(16) . . ?
C18 C17 C22 119.23(18) . . ?
C18 C17 C16 131.65(18) . . ?
C22 C17 C16 108.97(17) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.6(2) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 C23 130.0(2) . . ?
C17 C22 C23 108.79(18) . . ?
C24 C23 C28 121.5(2) . . ?
C24 C23 C22 129.5(2) . . ?
C28 C23 C22 109.01(18) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 118.76(19) . . ?
C27 C28 C16 132.52(18) . . ?
C23 C28 C16 108.40(17) . . ?
C38 C29 C30 119.84(17) . . ?
C38 C29 C15 121.68(17) . . ?
C30 C29 C15 118.47(17) . . ?
C29 C30 C31 123.77(17) . . ?
C29 C30 C35 119.51(18) . . ?
C31 C30 C35 116.72(18) . . ?
C32 C31 C30 121.9(2) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 121.48(19) . . ?
C36 C35 C30 119.33(19) . . ?
C34 C35 C30 119.2(2) . . ?
C37 C36 C35 122.13(18) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C42 121.13(19) . . ?
C36 C37 C38 119.43(19) . . ?
C42 C37 C38 119.3(2) . . ?
C29 C38 C39 123.38(17) . . ?
C29 C38 C37 119.64(18) . . ?
C39 C38 C37 116.96(18) . . ?
C40 C39 C38 121.66(19) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 120.7(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 121.4(2) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?

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
C10 C1 C2 C3 -179.29(19) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C10 C1 C6 C7 -0.1(3) . . . . ?
C2 C1 C6 C7 -178.00(19) . . . . ?
C10 C1 C6 C5 178.80(19) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C5 C6 C7 C8 179.4(2) . . . . ?
C1 C6 C7 C8 -1.7(3) . . . . ?
C6 C7 C8 C14 -179.4(2) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C14 C8 C9 C10 -178.34(18) . . . . ?
C7 C8 C9 C11 -178.98(19) . . . . ?
C14 C8 C9 C11 1.5(3) . . . . ?
C2 C1 C10 C9 -179.91(17) . . . . ?
C6 C1 C10 C9 2.4(3) . . . . ?
C2 C1 C10 C15 0.7(3) . . . . ?
C6 C1 C10 C15 -177.01(17) . . . . ?
C11 C9 C10 C1 177.23(18) . . . . ?
C8 C9 C10 C1 -2.9(3) . . . . ?
C11 C9 C10 C15 -3.3(3) . . . . ?
C8 C9 C10 C15 176.52(16) . . . . ?
C10 C9 C11 C12 177.88(18) . . . . ?
C8 C9 C11 C12 -2.0(3) . . . . ?
C9 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C8 -1.1(4) . . . . ?
C7 C8 C14 C13 -179.5(2) . . . . ?
C9 C8 C14 C13 -0.1(3) . . . . ?
C1 C10 C15 C16 125.0(2) . . . . ?
C9 C10 C15 C16 -54.5(2) . . . . ?
C1 C10 C15 C29 -55.8(2) . . . . ?
C9 C10 C15 C29 124.77(19) . . . . ?
C29 C15 C16 C17 163.64(18) . . . . ?
C10 C15 C16 C17 -17.1(3) . . . . ?
C29 C15 C16 C28 -20.2(3) . . . . ?
C10 C15 C16 C28 159.05(19) . . . . ?
C15 C16 C17 C18 -9.3(3) . . . . ?
C28 C16 C17 C18 173.8(2) . . . . ?
C15 C16 C17 C22 175.42(19) . . . . ?
C28 C16 C17 C22 -1.5(2) . . . . ?
C22 C17 C18 C19 -1.2(3) . . . . ?
C16 C17 C18 C19 -176.0(2) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C17 0.0(4) . . . . ?
C20 C21 C22 C23 177.6(2) . . . . ?
C18 C17 C22 C21 0.9(3) . . . . ?
C16 C17 C22 C21 176.9(2) . . . . ?
C18 C17 C22 C23 -177.12(19) . . . . ?
C16 C17 C22 C23 -1.2(2) . . . . ?
C21 C22 C23 C24 8.2(4) . . . . ?
C17 C22 C23 C24 -174.0(2) . . . . ?
C21 C22 C23 C28 -174.2(2) . . . . ?
C17 C22 C23 C28 3.7(2) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C22 C23 C24 C25 177.9(3) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C23 0.9(3) . . . . ?
C26 C27 C28 C16 -171.8(2) . . . . ?
C24 C23 C28 C27 -1.0(3) . . . . ?
C22 C23 C28 C27 -178.82(19) . . . . ?
C24 C23 C28 C16 173.3(2) . . . . ?
C22 C23 C28 C16 -4.6(2) . . . . ?
C15 C16 C28 C27 0.0(4) . . . . ?
C17 C16 C28 C27 176.9(2) . . . . ?
C15 C16 C28 C23 -173.1(2) . . . . ?
C17 C16 C28 C23 3.7(2) . . . . ?
C16 C15 C29 C38 122.6(2) . . . . ?
C10 C15 C29 C38 -56.6(3) . . . . ?
C16 C15 C29 C30 -56.3(3) . . . . ?
C10 C15 C29 C30 124.46(19) . . . . ?
C38 C29 C30 C31 177.37(18) . . . . ?
C15 C29 C30 C31 -3.7(3) . . . . ?
C38 C29 C30 C35 -2.2(3) . . . . ?
C15 C29 C30 C35 176.75(17) . . . . ?
C29 C30 C31 C32 176.3(2) . . . . ?
C35 C30 C31 C32 -4.1(3) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C34 2.4(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C33 C34 C35 C36 178.9(2) . . . . ?
C33 C34 C35 C30 -2.1(3) . . . . ?
C29 C30 C35 C36 3.4(3) . . . . ?
C31 C30 C35 C36 -176.24(19) . . . . ?
C29 C30 C35 C34 -175.59(19) . . . . ?
C31 C30 C35 C34 4.8(3) . . . . ?
C34 C35 C36 C37 177.5(2) . . . . ?
C30 C35 C36 C37 -1.5(3) . . . . ?
C35 C36 C37 C42 -177.9(2) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C30 C29 C38 C39 177.40(18) . . . . ?
C15 C29 C38 C39 -1.5(3) . . . . ?
C30 C29 C38 C37 -0.8(3) . . . . ?
C15 C29 C38 C37 -179.74(17) . . . . ?
C36 C37 C38 C29 2.7(3) . . . . ?
C42 C37 C38 C29 179.12(18) . . . . ?
C36 C37 C38 C39 -175.60(19) . . . . ?
C42 C37 C38 C39 0.8(3) . . . . ?
C29 C38 C39 C40 -178.2(2) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C36 C37 C42 C41 175.6(2) . . . . ?
C38 C37 C42 C41 -0.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e:\140327e\work\t
_database_code_depnum_ccdc_archive 'CCDC 1010825'
_audit_update_record             
;
2014-06-27 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22'
_chemical_formula_weight         430.52

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   P2(1)/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                   12.5099(18)
_cell_length_b                   13.0134(19)
_cell_length_c                   14.188(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.235(2)
_cell_angle_gamma                90.00
_cell_volume                     2279.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7165
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      31.85

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22795
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.00
_reflns_number_total             6613
_reflns_number_gt                4763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0779P)²+0.3733P] 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         6613
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.24794(9) 0.77742(9) 0.00862(8) 0.0368(2) Uani 1 1 d . . .
C2 C 0.17645(9) 0.77567(10) -0.08619(8) 0.0395(3) Uani 1 1 d . . .
C3 C 0.15511(12) 0.70039(12) -0.15661(10) 0.0503(3) Uani 1 1 d . . .
H3 H 0.1880 0.6362 -0.1480 0.060 Uiso 1 1 calc R . .
C4 C 0.08406(13) 0.72255(14) -0.23977(10) 0.0587(4) Uani 1 1 d . . .
H4 H 0.0695 0.6726 -0.2869 0.070 Uiso 1 1 calc R . .
C5 C 0.03451(13) 0.81756(15) -0.25377(11) 0.0634(4) Uani 1 1 d . . .
H5 H -0.0133 0.8305 -0.3098 0.076 Uiso 1 1 calc R . .
C6 C 0.05555(12) 0.89319(13) -0.18539(11) 0.0583(4) Uani 1 1 d . . .
H6 H 0.0228 0.9573 -0.1951 0.070 Uiso 1 1 calc R . .
C7 C 0.12610(10) 0.87245(11) -0.10188(9) 0.0434(3) Uani 1 1 d . . .
C8 C 0.16116(10) 0.93771(10) -0.01844(9) 0.0424(3) Uani 1 1 d . . .
C9 C 0.13238(12) 1.03782(11) 0.00068(12) 0.0553(4) Uani 1 1 d . . .
H9 H 0.0853 1.0749 -0.0442 0.066 Uiso 1 1 calc R . .
C10 C 0.17456(13) 1.08128(11) 0.08707(12) 0.0584(4) Uani 1 1 d . . .
H10 H 0.1566 1.1485 0.1003 0.070 Uiso 1 1 calc R . .
C11 C 0.24334(13) 1.02596(11) 0.15436(11) 0.0533(3) Uani 1 1 d . . .
H11 H 0.2701 1.0561 0.2128 0.064 Uiso 1 1 calc R . .
C12 C 0.27309(11) 0.92613(10) 0.13618(9) 0.0460(3) Uani 1 1 d . . .
H12 H 0.3193 0.8894 0.1821 0.055 Uiso 1 1 calc R . .
C13 C 0.23306(9) 0.88155(9) 0.04853(8) 0.0379(2) Uani 1 1 d . . .
C14 C 0.31363(9) 0.70176(9) 0.04873(8) 0.0358(2) Uani 1 1 d . . .
C15 C 0.31621(10) 0.59830(9) 0.00241(8) 0.0384(3) Uani 1 1 d . . .
C16 C 0.39163(11) 0.57930(12) -0.05576(9) 0.0482(3) Uani 1 1 d . . .
H16 H 0.4406 0.6305 -0.0656 0.058 Uiso 1 1 calc R . .
C17 C 0.39585(13) 0.48278(13) -0.10097(11) 0.0582(4) Uani 1 1 d . . .
H17 H 0.4467 0.4714 -0.1410 0.070 Uiso 1 1 calc R . .
C18 C 0.32631(13) 0.40680(12) -0.08628(10) 0.0555(4) Uani 1 1 d . . .
H18 H 0.3304 0.3436 -0.1160 0.067 Uiso 1 1 calc R . .
C19 C 0.24793(11) 0.42218(10) -0.02660(9) 0.0455(3) Uani 1 1 d . . .
C20 C 0.17422(13) 0.34401(11) -0.01003(11) 0.0567(4) Uani 1 1 d . . .
H20 H 0.1783 0.2801 -0.0385 0.068 Uiso 1 1 calc R . .
C21 C 0.09821(13) 0.35993(12) 0.04605(12) 0.0593(4) Uani 1 1 d . . .
H21 H 0.0510 0.3073 0.0560 0.071 Uiso 1 1 calc R . .
C22 C 0.09072(12) 0.45617(12) 0.08933(12) 0.0547(3) Uani 1 1 d . . .
H22 H 0.0381 0.4672 0.1277 0.066 Uiso 1 1 calc R . .
C23 C 0.16017(11) 0.53380(10) 0.07558(10) 0.0453(3) Uani 1 1 d . . .
H23 H 0.1538 0.5971 0.1046 0.054 Uiso 1 1 calc R . .
C24 C 0.24159(10) 0.51977(9) 0.01804(8) 0.0385(3) Uani 1 1 d . . .
C25 C 0.39125(10) 0.71199(9) 0.14031(8) 0.0365(2) Uani 1 1 d . . .
C26 C 0.37646(13) 0.65328(11) 0.21779(9) 0.0498(3) Uani 1 1 d . . .
H26 H 0.3166 0.6101 0.2131 0.060 Uiso 1 1 calc R . .
C27 C 0.44974(14) 0.65707(12) 0.30381(10) 0.0576(4) Uani 1 1 d . . .
H27 H 0.4380 0.6164 0.3551 0.069 Uiso 1 1 calc R . .
C28 C 0.53743(13) 0.71952(12) 0.31264(9) 0.0528(3) Uani 1 1 d . . .
H28 H 0.5845 0.7224 0.3704 0.063 Uiso 1 1 calc R . .
C29 C 0.55820(10) 0.78037(10) 0.23513(8) 0.0417(3) Uani 1 1 d . . .
C30 C 0.65098(12) 0.84351(12) 0.24161(11) 0.0553(4) Uani 1 1 d . . .
H30 H 0.6984 0.8473 0.2991 0.066 Uiso 1 1 calc R . .
C31 C 0.67242(13) 0.89880(13) 0.16551(12) 0.0605(4) Uani 1 1 d . . .
H31 H 0.7344 0.9392 0.1711 0.073 Uiso 1 1 calc R . .
C32 C 0.60090(12) 0.89494(12) 0.07854(11) 0.0556(4) Uani 1 1 d . . .
H32 H 0.6158 0.9329 0.0266 0.067 Uiso 1 1 calc R . .
C33 C 0.50953(11) 0.83574(10) 0.06973(9) 0.0448(3) Uani 1 1 d . . .
H33 H 0.4627 0.8343 0.0118 0.054 Uiso 1 1 calc R . .
C34 C 0.48475(9) 0.77649(9) 0.14722(8) 0.0364(2) 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 C14 1.3485(16) . ?
C1 C2 1.4913(16) . ?
C1 C13 1.4917(17) . ?
C2 C3 1.3941(19) . ?
C2 C7 1.4098(18) . ?
C3 C4 1.3888(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.3857(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.4658(19) . ?
C8 C9 1.390(2) . ?
C8 C13 1.4042(17) . ?
C9 C10 1.376(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.3870(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.3906(17) . ?
C12 H12 0.9300 . ?
C14 C25 1.4980(15) . ?
C14 C15 1.5008(16) . ?
C15 C16 1.3720(18) . ?
C15 C24 1.4253(18) . ?
C16 C17 1.415(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.418(2) . ?
C19 C24 1.4270(17) . ?
C20 C21 1.350(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.4157(19) . ?
C23 H23 0.9300 . ?
C25 C26 1.3754(17) . ?
C25 C34 1.4301(17) . ?
C26 C27 1.4047(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.355(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.413(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(2) . ?
C29 C34 1.4264(16) . ?
C30 C31 1.360(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.404(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.4173(17) . ?
C33 H33 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
C14 C1 C2 127.31(11) . . ?
C14 C1 C13 127.43(10) . . ?
C2 C1 C13 105.25(10) . . ?
C3 C2 C7 119.03(12) . . ?
C3 C2 C1 132.49(12) . . ?
C7 C2 C1 108.47(11) . . ?
C4 C3 C2 119.07(14) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 121.24(15) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 120.47(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.12(15) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 121.07(13) . . ?
C6 C7 C8 130.14(13) . . ?
C2 C7 C8 108.78(11) . . ?
C9 C8 C13 120.91(13) . . ?
C9 C8 C7 130.35(12) . . ?
C13 C8 C7 108.73(11) . . ?
C10 C9 C8 119.00(13) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.60(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 121.06(14) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.22(13) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 119.18(12) . . ?
C12 C13 C1 132.02(11) . . ?
C8 C13 C1 108.74(11) . . ?
C1 C14 C25 124.57(10) . . ?
C1 C14 C15 121.65(10) . . ?
C25 C14 C15 113.77(10) . . ?
C16 C15 C24 119.68(11) . . ?
C16 C15 C14 119.36(12) . . ?
C24 C15 C14 120.96(10) . . ?
C15 C16 C17 120.79(14) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.42(14) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.98(13) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 122.12(13) . . ?
C18 C19 C24 119.13(13) . . ?
C20 C19 C24 118.75(13) . . ?
C21 C20 C19 121.73(13) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.81(14) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.54(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.31(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C15 123.17(11) . . ?
C23 C24 C19 117.84(12) . . ?
C15 C24 C19 118.99(12) . . ?
C26 C25 C34 118.99(11) . . ?
C26 C25 C14 119.49(11) . . ?
C34 C25 C14 121.39(10) . . ?
C25 C26 C27 121.48(13) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 120.48(13) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.77(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 121.81(12) . . ?
C28 C29 C34 119.19(12) . . ?
C30 C29 C34 118.99(12) . . ?
C31 C30 C29 121.38(13) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.00(14) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.39(14) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 121.28(12) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 117.94(11) . . ?
C33 C34 C25 122.98(10) . . ?
C29 C34 C25 119.06(11) . . ?

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 1.5(2) . . . . ?
C13 C1 C2 C3 -179.75(14) . . . . ?
C14 C1 C2 C7 -177.12(12) . . . . ?
C13 C1 C2 C7 1.65(13) . . . . ?
C7 C2 C3 C4 -0.6(2) . . . . ?
C1 C2 C3 C4 -179.10(13) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C2 0.1(2) . . . . ?
C5 C6 C7 C8 -179.29(14) . . . . ?
C3 C2 C7 C6 0.54(19) . . . . ?
C1 C2 C7 C6 179.36(12) . . . . ?
C3 C2 C7 C8 -179.93(12) . . . . ?
C1 C2 C7 C8 -1.11(14) . . . . ?
C6 C7 C8 C9 1.0(2) . . . . ?
C2 C7 C8 C9 -178.48(14) . . . . ?
C6 C7 C8 C13 179.56(14) . . . . ?
C2 C7 C8 C13 0.09(14) . . . . ?
C13 C8 C9 C10 -0.7(2) . . . . ?
C7 C8 C9 C10 177.74(14) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 C12 C13 C8 -1.72(19) . . . . ?
C11 C12 C13 C1 -178.83(13) . . . . ?
C9 C8 C13 C12 1.96(19) . . . . ?
C7 C8 C13 C12 -176.76(11) . . . . ?
C9 C8 C13 C1 179.70(12) . . . . ?
C7 C8 C13 C1 0.98(14) . . . . ?
C14 C1 C13 C12 -5.5(2) . . . . ?
C2 C1 C13 C12 175.74(13) . . . . ?
C14 C1 C13 C8 177.17(12) . . . . ?
C2 C1 C13 C8 -1.61(13) . . . . ?
C2 C1 C14 C25 173.98(11) . . . . ?
C13 C1 C14 C25 -4.53(19) . . . . ?
C2 C1 C14 C15 -4.67(19) . . . . ?
C13 C1 C14 C15 176.82(11) . . . . ?
C1 C14 C15 C16 94.00(15) . . . . ?
C25 C14 C15 C16 -84.79(14) . . . . ?
C1 C14 C15 C24 -86.02(15) . . . . ?
C25 C14 C15 C24 95.19(13) . . . . ?
C24 C15 C16 C17 0.39(19) . . . . ?
C14 C15 C16 C17 -179.63(12) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C17 C18 C19 C20 180.00(13) . . . . ?
C17 C18 C19 C24 0.6(2) . . . . ?
C18 C19 C20 C21 -178.91(14) . . . . ?
C24 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C21 C22 C23 -0.4(2) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C15 -179.49(12) . . . . ?
C22 C23 C24 C19 0.96(19) . . . . ?
C16 C15 C24 C23 -178.83(12) . . . . ?
C14 C15 C24 C23 1.20(17) . . . . ?
C16 C15 C24 C19 0.72(17) . . . . ?
C14 C15 C24 C19 -179.26(10) . . . . ?
C18 C19 C24 C23 178.36(12) . . . . ?
C20 C19 C24 C23 -1.06(17) . . . . ?
C18 C19 C24 C15 -1.21(17) . . . . ?
C20 C19 C24 C15 179.37(11) . . . . ?
C1 C14 C25 C26 115.85(14) . . . . ?
C15 C14 C25 C26 -65.40(15) . . . . ?
C1 C14 C25 C34 -68.39(16) . . . . ?
C15 C14 C25 C34 110.35(12) . . . . ?
C34 C25 C26 C27 1.4(2) . . . . ?
C14 C25 C26 C27 177.25(13) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C26 C27 C28 C29 -1.3(2) . . . . ?
C27 C28 C29 C30 -177.87(14) . . . . ?
C27 C28 C29 C34 0.8(2) . . . . ?
C28 C29 C30 C31 177.47(15) . . . . ?
C34 C29 C30 C31 -1.2(2) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C32 C33 C34 C29 0.01(19) . . . . ?
C32 C33 C34 C25 -178.67(12) . . . . ?
C28 C29 C34 C33 -177.95(12) . . . . ?
C30 C29 C34 C33 0.78(17) . . . . ?
C28 C29 C34 C25 0.78(17) . . . . ?
C30 C29 C34 C25 179.50(11) . . . . ?
C26 C25 C34 C33 176.80(12) . . . . ?
C14 C25 C34 C33 1.03(17) . . . . ?
C26 C25 C34 C29 -1.85(17) . . . . ?
C14 C25 C34 C29 -177.63(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.043
