# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  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_7CPP

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40'
_chemical_formula_weight         616.80

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           orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   18.340(7)
_cell_length_b                   22.335(8)
_cell_length_c                   8.218(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3366(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6518
_cell_measurement_theta_min      3.0778
_cell_measurement_theta_max      25.3280

_exptl_crystal_description       Yellow
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Saturn724 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36989
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3039
_reflns_number_gt                2870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0900P)^2^+2.8922P] 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         3039
_refine_ls_number_parameters     232
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.173
_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 -0.24626(13) 0.21889(11) 0.5045(3) 0.0342(6) Uani 1 1 d . . .
H13 H -0.2098 0.1980 0.5637 0.041 Uiso 1 1 calc R . .
C2 C -0.29738(13) 0.11356(11) 0.1907(3) 0.0344(6) Uani 1 1 d . . .
H14 H -0.3410 0.1298 0.1468 0.041 Uiso 1 1 calc R . .
C3 C -0.01880(13) 0.06752(11) -0.1916(3) 0.0350(6) Uani 1 1 d . . .
C4 C -0.17966(13) 0.05515(11) 0.3253(3) 0.0350(6) Uani 1 1 d . . .
H15 H -0.1427 0.0316 0.3748 0.042 Uiso 1 1 calc R . .
C5 C 0.06869(12) 0.21644(12) -0.4350(3) 0.0346(6) Uani 1 1 d . . .
C6 C 0.01075(14) 0.18452(12) -0.5040(3) 0.0396(6) Uani 1 1 d . . .
H16 H -0.0139 0.2006 -0.5957 0.048 Uiso 1 1 calc R . .
C7 C -0.08339(14) 0.03746(11) -0.2345(3) 0.0366(6) Uani 1 1 d . . .
H17 H -0.0904 0.0253 -0.3442 0.044 Uiso 1 1 calc R . .
C8 C -0.25436(13) 0.07729(11) 0.0949(3) 0.0347(6) Uani 1 1 d . . .
H18 H -0.2688 0.0690 -0.0138 0.042 Uiso 1 1 calc R . .
C9 C -0.13694(14) 0.02522(10) -0.1210(3) 0.0360(6) Uani 1 1 d . . .
H19 H -0.1804 0.0056 -0.1542 0.043 Uiso 1 1 calc R . .
C10 C -0.29909(12) 0.18648(11) 0.4187(3) 0.0330(6) Uani 1 1 d . . .
C11 C 0.11313(13) 0.18405(12) -0.3283(3) 0.0376(6) Uani 1 1 d . . .
H20 H 0.1590 0.2002 -0.2972 0.045 Uiso 1 1 calc R . .
C12 C -0.35941(12) 0.21895(12) 0.3622(3) 0.0352(6) Uani 1 1 d . . .
H21 H -0.4010 0.1981 0.3232 0.042 Uiso 1 1 calc R . .
C13 C -0.27815(12) 0.12689(11) 0.3515(3) 0.0327(5) Uani 1 1 d . . .
C14 C -0.12798(13) 0.04140(10) 0.0426(3) 0.0343(6) Uani 1 1 d . . .
C15 C -0.18966(13) 0.05244(10) 0.1555(3) 0.0333(6) Uani 1 1 d . . .
C16 C 0.09185(13) 0.12890(12) -0.2667(3) 0.0384(6) Uani 1 1 d . . .
H22 H 0.1235 0.1076 -0.1959 0.046 Uiso 1 1 calc R . .
C17 C 0.02394(13) 0.10425(11) -0.3082(3) 0.0352(6) Uani 1 1 d . . .
C18 C -0.22297(13) 0.09171(11) 0.4210(3) 0.0341(6) Uani 1 1 d . . .
H23 H -0.2152 0.0930 0.5353 0.041 Uiso 1 1 calc R . .
C19 C -0.01126(14) 0.13017(12) -0.4416(3) 0.0387(6) Uani 1 1 d . . .
H24 H -0.0512 0.1099 -0.4902 0.046 Uiso 1 1 calc R . .
C20 C -0.00616(13) 0.07542(11) -0.0251(3) 0.0355(6) Uani 1 1 d . . .
H25 H 0.0398 0.0900 0.0103 0.043 Uiso 1 1 calc R . .
C21 C -0.05904(13) 0.06250(11) 0.0887(3) 0.0361(6) Uani 1 1 d . . .
H26 H -0.0485 0.0680 0.2009 0.043 Uiso 1 1 calc R . .
C22 C -0.0534(3) 0.2500 -0.0890(6) 0.0852(19) Uani 1 2 d S . .
H1 H -0.0077 0.2694 -0.1254 0.102 Uiso 0.50 1 calc PR A -1
H2 H -0.0528 0.2081 -0.1281 0.102 Uiso 0.50 1 calc PR A -1
C23 C -0.1897(3) 0.2500 0.0840(7) 0.0854(19) Uani 1 2 d S . .
H3 H -0.1912 0.2919 0.1230 0.102 Uiso 0.50 1 calc PR B -1
H4 H -0.2350 0.2300 0.1208 0.102 Uiso 0.50 1 calc PR B -1
C24 C -0.1880(3) 0.2500 -0.0912(7) 0.0988(19) Uani 1 2 d SU . .
H5 H -0.2305 0.2726 -0.1332 0.119 Uiso 0.50 1 calc PR C -1
H6 H -0.1918 0.2083 -0.1313 0.119 Uiso 0.50 1 calc PR C -1
C25 C -0.0556(3) 0.2500 0.0886(7) 0.0849(17) Uani 1 2 d SU . .
H7 H -0.0514 0.2916 0.1289 0.102 Uiso 0.50 1 calc PR D -1
H8 H -0.0136 0.2270 0.1311 0.102 Uiso 0.50 1 calc PR D -1
C26 C -0.1297(3) 0.2210(3) 0.1545(7) 0.0515(14) Uani 0.50 1 d P . -1
H9 H -0.1310 0.1779 0.1272 0.062 Uiso 0.50 1 calc PR . -1
H10 H -0.1320 0.2250 0.2744 0.062 Uiso 0.50 1 calc PR . -1
C27 C -0.1132(3) 0.2801(3) -0.1597(7) 0.0608(18) Uani 0.50 1 d P . -1
H11 H -0.1112 0.2764 -0.2797 0.073 Uiso 0.50 1 calc PR . -1
H12 H -0.1117 0.3231 -0.1311 0.073 Uiso 0.50 1 calc PR . -1

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 0.0322(12) 0.0451(13) 0.0252(11) 0.0022(10) -0.0013(9) 0.0007(10)
C2 0.0303(12) 0.0373(13) 0.0356(13) 0.0071(10) -0.0049(10) -0.0051(10)
C3 0.0358(13) 0.0320(12) 0.0371(13) -0.0047(10) -0.0048(10) 0.0057(10)
C4 0.0363(13) 0.0317(12) 0.0369(13) 0.0091(10) -0.0059(10) -0.0037(10)
C5 0.0281(12) 0.0508(15) 0.0249(11) -0.0029(10) 0.0051(9) 0.0014(10)
C6 0.0383(14) 0.0553(16) 0.0252(11) -0.0014(11) -0.0018(10) 0.0000(12)
C7 0.0424(14) 0.0346(12) 0.0329(12) -0.0043(10) -0.0081(11) 0.0024(10)
C8 0.0388(13) 0.0350(12) 0.0304(12) 0.0032(10) -0.0058(10) -0.0069(10)
C9 0.0389(13) 0.0300(12) 0.0392(14) -0.0024(10) -0.0093(11) -0.0019(10)
C10 0.0301(12) 0.0426(13) 0.0263(11) 0.0053(10) 0.0042(9) -0.0046(10)
C11 0.0264(12) 0.0493(15) 0.0371(13) -0.0035(11) 0.0021(10) 0.0016(10)
C12 0.0243(11) 0.0492(13) 0.0320(12) 0.0003(11) 0.0022(10) -0.0042(10)
C13 0.0282(12) 0.0378(12) 0.0320(12) 0.0066(10) 0.0009(9) -0.0085(10)
C14 0.0398(13) 0.0273(11) 0.0359(13) 0.0015(10) -0.0054(11) 0.0003(10)
C15 0.0366(13) 0.0273(11) 0.0362(13) 0.0035(10) -0.0050(10) -0.0060(10)
C16 0.0310(13) 0.0461(14) 0.0382(13) -0.0040(11) -0.0021(10) 0.0085(11)
C17 0.0335(12) 0.0375(13) 0.0347(13) -0.0084(10) 0.0001(10) 0.0052(10)
C18 0.0359(13) 0.0365(13) 0.0300(12) 0.0088(10) -0.0037(10) -0.0074(10)
C19 0.0376(13) 0.0496(15) 0.0289(12) -0.0073(11) -0.0030(10) -0.0039(11)
C20 0.0332(13) 0.0359(13) 0.0373(13) -0.0023(11) -0.0067(10) 0.0037(10)
C21 0.0390(13) 0.0360(13) 0.0332(13) -0.0025(10) -0.0078(10) 0.0032(10)
C22 0.038(2) 0.166(6) 0.052(3) 0.000 0.012(2) 0.000
C23 0.038(2) 0.150(6) 0.069(3) 0.000 0.018(2) 0.000
C24 0.052(3) 0.174(5) 0.070(3) 0.000 -0.004(2) 0.000
C25 0.045(2) 0.146(4) 0.064(3) 0.000 0.001(2) 0.000
C26 0.036(3) 0.070(3) 0.048(3) 0.020(3) 0.012(2) 0.013(2)
C27 0.034(3) 0.109(5) 0.039(3) 0.024(3) -0.002(2) 0.000(3)

_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 C1 1.390(5) 8_565 ?
C1 C10 1.400(3) . ?
C1 H13 0.9500 . ?
C2 C8 1.378(4) . ?
C2 C13 1.400(3) . ?
C2 H14 0.9500 . ?
C3 C20 1.399(3) . ?
C3 C7 1.406(3) . ?
C3 C17 1.485(4) . ?
C4 C18 1.384(4) . ?
C4 C15 1.408(3) . ?
C4 H15 0.9500 . ?
C5 C11 1.399(3) . ?
C5 C6 1.400(4) . ?
C5 C5 1.499(5) 8_565 ?
C6 C19 1.378(4) . ?
C6 H16 0.9500 . ?
C7 C9 1.382(4) . ?
C7 H17 0.9500 . ?
C8 C15 1.402(3) . ?
C8 H18 0.9500 . ?
C9 C14 1.402(4) . ?
C9 H19 0.9500 . ?
C10 C12 1.402(3) . ?
C10 C13 1.491(4) . ?
C11 C16 1.388(4) . ?
C11 H20 0.9500 . ?
C12 C12 1.387(5) 8_565 ?
C12 H21 0.9500 . ?
C13 C18 1.403(3) . ?
C14 C21 1.401(3) . ?
C14 C15 1.484(4) . ?
C16 C17 1.404(4) . ?
C16 H22 0.9500 . ?
C17 C19 1.398(4) . ?
C18 H23 0.9500 . ?
C19 H24 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H25 0.9500 . ?
C21 H26 0.9500 . ?
C22 C27 1.411(7) 8_565 ?
C22 C27 1.411(7) . ?
C22 C25 1.460(7) . ?
C22 H1 0.9900 . ?
C22 H2 0.9900 . ?
C23 C26 1.402(7) . ?
C23 C26 1.402(7) 8_565 ?
C23 C24 1.440(8) . ?
C23 H3 0.9900 . ?
C23 H4 0.9900 . ?
C24 C27 1.628(7) . ?
C24 C27 1.628(7) 8_565 ?
C24 H5 0.9900 . ?
C24 H6 0.9900 . ?
C25 C26 1.601(7) 8_565 ?
C25 C26 1.601(7) . ?
C25 H7 0.9900 . ?
C25 H8 0.9900 . ?
C26 H9 0.9900 . ?
C26 H10 0.9900 . ?
C27 H11 0.9900 . ?
C27 H12 0.9900 . ?

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
C1 C1 C10 121.15(14) 8_565 . ?
C1 C1 H13 119.4 8_565 . ?
C10 C1 H13 119.4 . . ?
C8 C2 C13 121.4(2) . . ?
C8 C2 H14 119.3 . . ?
C13 C2 H14 119.3 . . ?
C20 C3 C7 116.4(2) . . ?
C20 C3 C17 118.3(2) . . ?
C7 C3 C17 123.1(2) . . ?
C18 C4 C15 120.9(2) . . ?
C18 C4 H15 119.5 . . ?
C15 C4 H15 119.5 . . ?
C11 C5 C6 115.7(2) . . ?
C11 C5 C5 121.14(15) . 8_565 ?
C6 C5 C5 120.63(15) . 8_565 ?
C19 C6 C5 121.3(2) . . ?
C19 C6 H16 119.3 . . ?
C5 C6 H16 119.3 . . ?
C9 C7 C3 121.6(2) . . ?
C9 C7 H17 119.2 . . ?
C3 C7 H17 119.2 . . ?
C2 C8 C15 121.0(2) . . ?
C2 C8 H18 119.5 . . ?
C15 C8 H18 119.5 . . ?
C7 C9 C14 120.9(2) . . ?
C7 C9 H19 119.6 . . ?
C14 C9 H19 119.6 . . ?
C1 C10 C12 116.4(2) . . ?
C1 C10 C13 118.0(2) . . ?
C12 C10 C13 122.8(2) . . ?
C16 C11 C5 121.6(2) . . ?
C16 C11 H20 119.2 . . ?
C5 C11 H20 119.2 . . ?
C12 C12 C10 121.16(14) 8_565 . ?
C12 C12 H21 119.4 8_565 . ?
C10 C12 H21 119.4 . . ?
C2 C13 C18 116.6(2) . . ?
C2 C13 C10 118.3(2) . . ?
C18 C13 C10 122.3(2) . . ?
C21 C14 C9 116.9(2) . . ?
C21 C14 C15 117.6(2) . . ?
C9 C14 C15 123.6(2) . . ?
C8 C15 C4 116.4(2) . . ?
C8 C15 C14 119.3(2) . . ?
C4 C15 C14 121.8(2) . . ?
C11 C16 C17 120.6(2) . . ?
C11 C16 H22 119.7 . . ?
C17 C16 H22 119.7 . . ?
C19 C17 C16 116.0(2) . . ?
C19 C17 C3 119.4(2) . . ?
C16 C17 C3 121.9(2) . . ?
C4 C18 C13 120.8(2) . . ?
C4 C18 H23 119.6 . . ?
C13 C18 H23 119.6 . . ?
C6 C19 C17 121.4(2) . . ?
C6 C19 H24 119.3 . . ?
C17 C19 H24 119.3 . . ?
C21 C20 C3 121.4(2) . . ?
C21 C20 H25 119.3 . . ?
C3 C20 H25 119.3 . . ?
C20 C21 C14 121.5(2) . . ?
C20 C21 H26 119.3 . . ?
C14 C21 H26 119.3 . . ?
C27 C22 C27 56.8(6) 8_565 . ?
C27 C22 C25 113.0(4) 8_565 . ?
C27 C22 C25 113.0(4) . . ?
C27 C22 H1 137.9 8_565 . ?
C27 C22 H1 109.0 . . ?
C25 C22 H1 109.0 . . ?
C27 C22 H2 54.9 8_565 . ?
C27 C22 H2 109.0 . . ?
C25 C22 H2 109.0 . . ?
H1 C22 H2 107.8 . . ?
C26 C23 C26 55.0(6) . 8_565 ?
C26 C23 C24 113.3(4) . . ?
C26 C23 C24 113.3(4) 8_565 . ?
C26 C23 H3 108.9 . . ?
C26 C23 H3 56.7 8_565 . ?
C24 C23 H3 108.9 . . ?
C26 C23 H4 108.9 . . ?
C26 C23 H4 137.7 8_565 . ?
C24 C23 H4 108.9 . . ?
H3 C23 H4 107.7 . . ?
C23 C24 C27 111.4(4) . . ?
C23 C24 C27 111.4(4) . 8_565 ?
C27 C24 C27 48.7(5) . 8_565 ?
C23 C24 H5 109.4 . . ?
C27 C24 H5 109.4 . . ?
C27 C24 H5 138.8 8_565 . ?
C23 C24 H6 109.4 . . ?
C27 C24 H6 109.4 . . ?
C27 C24 H6 63.6 8_565 . ?
H5 C24 H6 108.0 . . ?
C22 C25 C26 111.2(4) . 8_565 ?
C22 C25 C26 111.2(4) . . ?
C26 C25 C26 47.7(5) 8_565 . ?
C22 C25 H7 109.4 . . ?
C26 C25 H7 64.7 8_565 . ?
C26 C25 H7 109.4 . . ?
C22 C25 H8 109.4 . . ?
C26 C25 H8 138.7 8_565 . ?
C26 C25 H8 109.4 . . ?
H7 C25 H8 108.0 . . ?
C23 C26 C25 109.9(4) . . ?
C23 C26 H9 109.7 . . ?
C25 C26 H9 109.7 . . ?
C23 C26 H10 109.7 . . ?
C25 C26 H10 109.7 . . ?
H9 C26 H10 108.2 . . ?
C22 C27 C24 108.4(4) . . ?
C22 C27 H11 110.0 . . ?
C24 C27 H11 110.0 . . ?
C22 C27 H12 110.0 . . ?
C24 C27 H12 110.0 . . ?
H11 C27 H12 108.4 . . ?

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
C11 C5 C6 C19 15.1(4) . . . . ?
C5 C5 C6 C19 -146.91(19) 8_565 . . . ?
C20 C3 C7 C9 10.3(3) . . . . ?
C17 C3 C7 C9 -152.7(2) . . . . ?
C13 C2 C8 C15 0.0(3) . . . . ?
C3 C7 C9 C14 -1.3(4) . . . . ?
C1 C1 C10 C12 -12.7(2) 8_565 . . . ?
C1 C1 C10 C13 149.27(15) 8_565 . . . ?
C6 C5 C11 C16 -14.1(3) . . . . ?
C5 C5 C11 C16 147.78(18) 8_565 . . . ?
C1 C10 C12 C12 12.7(2) . . . 8_565 ?
C13 C10 C12 C12 -148.31(16) . . . 8_565 ?
C8 C2 C13 C18 -13.7(3) . . . . ?
C8 C2 C13 C10 147.9(2) . . . . ?
C1 C10 C13 C2 -133.7(2) . . . . ?
C12 C10 C13 C2 27.0(3) . . . . ?
C1 C10 C13 C18 26.8(3) . . . . ?
C12 C10 C13 C18 -172.5(2) . . . . ?
C7 C9 C14 C21 -8.7(3) . . . . ?
C7 C9 C14 C15 154.9(2) . . . . ?
C2 C8 C15 C4 13.7(3) . . . . ?
C2 C8 C15 C14 -148.8(2) . . . . ?
C18 C4 C15 C8 -13.8(3) . . . . ?
C18 C4 C15 C14 148.3(2) . . . . ?
C21 C14 C15 C8 130.3(2) . . . . ?
C9 C14 C15 C8 -33.1(3) . . . . ?
C21 C14 C15 C4 -31.2(3) . . . . ?
C9 C14 C15 C4 165.3(2) . . . . ?
C5 C11 C16 C17 -1.0(4) . . . . ?
C11 C16 C17 C19 15.2(3) . . . . ?
C11 C16 C17 C3 -145.9(2) . . . . ?
C20 C3 C17 C19 -136.7(2) . . . . ?
C7 C3 C17 C19 25.9(3) . . . . ?
C20 C3 C17 C16 23.7(3) . . . . ?
C7 C3 C17 C16 -173.6(2) . . . . ?
C15 C4 C18 C13 0.2(3) . . . . ?
C2 C13 C18 C4 13.5(3) . . . . ?
C10 C13 C18 C4 -147.3(2) . . . . ?
C5 C6 C19 C17 -0.9(4) . . . . ?
C16 C17 C19 C6 -14.3(4) . . . . ?
C3 C17 C19 C6 147.3(2) . . . . ?
C7 C3 C20 C21 -9.3(4) . . . . ?
C17 C3 C20 C21 154.5(2) . . . . ?
C3 C20 C21 C14 -0.6(4) . . . . ?
C9 C14 C21 C20 9.7(3) . . . . ?
C15 C14 C21 C20 -154.9(2) . . . . ?
C26 C23 C24 C27 -56.5(4) . . . . ?
C26 C23 C24 C27 3.9(5) 8_565 . . . ?
C26 C23 C24 C27 -3.9(5) . . . 8_565 ?
C26 C23 C24 C27 56.5(4) 8_565 . . 8_565 ?
C27 C22 C25 C26 -56.8(4) 8_565 . . 8_565 ?
C27 C22 C25 C26 5.4(5) . . . 8_565 ?
C27 C22 C25 C26 -5.4(5) 8_565 . . . ?
C27 C22 C25 C26 56.8(4) . . . . ?
C26 C23 C26 C25 -47.7(5) 8_565 . . . ?
C24 C23 C26 C25 55.3(5) . . . . ?
C22 C25 C26 C23 -54.0(5) . . . . ?
C26 C25 C26 C23 45.8(5) 8_565 . . . ?
C27 C22 C27 C24 47.6(5) 8_565 . . . ?
C25 C22 C27 C24 -55.7(5) . . . . ?
C23 C24 C27 C22 54.7(5) . . . . ?
C27 C24 C27 C22 -45.5(5) 8_565 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 963468'