# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_compd2
_database_code_depnum_ccdc_archive 'CCDC 1427121'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22'
_chemical_formula_sum            'C26 H22'
_chemical_formula_weight         334.44

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   C2221
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_Int_Tables_number      20

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

_cell_length_a                   9.937(4)
_cell_length_b                   17.673(7)
_cell_length_c                   10.223(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1795.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3277
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      31.2

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9660
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoKa
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  VariMax
_diffrn_measurement_device_type  
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5694
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1543
_reflns_number_gt                1477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0668P)²+0.2794P] where P=(Fo²+2Fc²)/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       none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         1543
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.0000 0.24090(10) 0.7500 0.0181(4) Uani 1 2 d S . .
C2 C 0.09698(13) 0.20118(9) 0.67657(12) 0.0208(3) Uani 1 1 d . . .
C3 C 0.09734(13) 0.11981(8) 0.67774(13) 0.0239(4) Uani 1 1 d . . .
C4 C 0.0000 0.08170(11) 0.7500 0.0253(5) Uani 1 2 d S . .
H1 H 0.0000 0.0291 0.7500 0.030 Uiso 1 2 calc SR . .
C5 C 0.19838(14) 0.23920(8) 0.60213(13) 0.0243(4) Uani 1 1 d . . .
C6 C 0.29049(17) 0.19714(9) 0.53441(15) 0.0350(4) Uani 1 1 d . . .
H2 H 0.3558 0.2220 0.4855 0.042 Uiso 1 1 calc R . .
C7 C 0.28982(18) 0.11708(8) 0.53626(16) 0.0384(4) Uani 1 1 d . . .
H3 H 0.3539 0.0902 0.4889 0.046 Uiso 1 1 calc R . .
C8 C 0.19649(15) 0.07978(8) 0.60646(14) 0.0311(4) Uani 1 1 d . . .
H4 H 0.1971 0.0272 0.6082 0.037 Uiso 1 1 calc R . .
C9 C 0.20589(15) 0.32539(8) 0.59668(15) 0.0286(4) Uani 1 1 d . . .
C10 C 0.1867(2) 0.34923(9) 0.45277(17) 0.0519(5) Uani 1 1 d . . .
H5 H 0.0993 0.3337 0.4233 0.078 Uiso 1 1 calc R . .
H6 H 0.2545 0.3256 0.3997 0.078 Uiso 1 1 calc R . .
H7 H 0.1944 0.4032 0.4457 0.078 Uiso 1 1 calc R . .
C11 C 0.34521(16) 0.34978(10) 0.6475(2) 0.0570(6) Uani 1 1 d . . .
H8 H 0.3532 0.4038 0.6420 0.085 Uiso 1 1 calc R . .
H9 H 0.4141 0.3266 0.5951 0.085 Uiso 1 1 calc R . .
H10 H 0.3552 0.3341 0.7368 0.085 Uiso 1 1 calc R . .
C12 C 0.0000 0.48243(11) 0.7500 0.0283(5) Uani 1 2 d S . .
H11 H 0.0000 0.5351 0.7500 0.034 Uiso 1 2 calc SR . .
C13 C 0.09635(13) 0.44300(8) 0.68094(14) 0.0277(4) Uani 1 1 d . . .
H12 H 0.1616 0.4696 0.6348 0.033 Uiso 1 1 calc R . .
C14 C 0.09817(12) 0.36422(8) 0.67876(13) 0.0223(4) Uani 1 1 d . . .
C15 C 0.0000 0.32423(10) 0.7500 0.0190(4) Uani 1 2 d S . .


_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 1.4089(16) 4_556 ?
C1 C2 1.4089(16) . ?
C1 C15 1.473(2) . ?
C2 C5 1.4303(19) . ?
C2 C3 1.438(2) . ?
C3 C4 1.3911(17) . ?
C3 C8 1.4150(19) . ?
C4 C3 1.3911(17) 4_556 ?
C4 H1 0.9300 . ?
C5 C6 1.367(2) . ?
C5 C9 1.5260(18) . ?
C6 C7 1.415(2) . ?
C6 H2 0.9300 . ?
C7 C8 1.345(2) . ?
C7 H3 0.9300 . ?
C8 H4 0.9300 . ?
C9 C14 1.523(2) . ?
C9 C11 1.540(2) . ?
C9 C10 1.542(2) . ?
C10 H5 0.9600 . ?
C10 H6 0.9600 . ?
C10 H7 0.9600 . ?
C11 H8 0.9600 . ?
C11 H9 0.9600 . ?
C11 H10 0.9600 . ?
C12 C13 1.3787(17) . ?
C12 C13 1.3787(17) 4_556 ?
C12 H11 0.9300 . ?
C13 C14 1.393(2) . ?
C13 H12 0.9300 . ?
C14 C15 1.4076(16) . ?
C15 C14 1.4076(16) 4_556 ?

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 C2 120.23(17) 4_556 . ?
C2 C1 C15 119.88(8) 4_556 . ?
C2 C1 C15 119.88(8) . . ?
C1 C2 C5 122.09(13) . . ?
C1 C2 C3 119.70(13) . . ?
C5 C2 C3 118.19(12) . . ?
C4 C3 C8 121.04(14) . . ?
C4 C3 C2 119.13(13) . . ?
C8 C3 C2 119.83(13) . . ?
C3 C4 C3 122.08(18) 4_556 . ?
C3 C4 H1 119.0 4_556 . ?
C3 C4 H1 119.0 . . ?
C6 C5 C2 119.05(13) . . ?
C6 C5 C9 119.43(13) . . ?
C2 C5 C9 121.52(12) . . ?
C5 C6 C7 122.26(15) . . ?
C5 C6 H2 118.9 . . ?
C7 C6 H2 118.9 . . ?
C8 C7 C6 120.02(14) . . ?
C8 C7 H3 120.0 . . ?
C6 C7 H3 120.0 . . ?
C7 C8 C3 120.65(14) . . ?
C7 C8 H4 119.7 . . ?
C3 C8 H4 119.7 . . ?
C14 C9 C5 113.27(12) . . ?
C14 C9 C11 108.66(12) . . ?
C5 C9 C11 108.12(13) . . ?
C14 C9 C10 108.39(13) . . ?
C5 C9 C10 107.54(13) . . ?
C11 C9 C10 110.87(16) . . ?
C9 C10 H5 109.5 . . ?
C9 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C9 C10 H7 109.5 . . ?
H5 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
C9 C11 H8 109.5 . . ?
C9 C11 H9 109.5 . . ?
H8 C11 H9 109.5 . . ?
C9 C11 H10 109.5 . . ?
H8 C11 H10 109.5 . . ?
H9 C11 H10 109.5 . . ?
C13 C12 C13 119.27(18) . 4_556 ?
C13 C12 H11 120.4 . . ?
C13 C12 H11 120.4 4_556 . ?
C12 C13 C14 121.51(14) . . ?
C12 C13 H12 119.2 . . ?
C14 C13 H12 119.2 . . ?
C13 C14 C15 118.98(13) . . ?
C13 C14 C9 117.92(12) . . ?
C15 C14 C9 123.08(13) . . ?
C14 C15 C14 119.74(17) 4_556 . ?
C14 C15 C1 120.13(8) 4_556 . ?
C14 C15 C1 120.13(8) . . ?

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
C2 C1 C2 C5 -179.11(14) 4_556 . . . ?
C15 C1 C2 C5 0.89(14) . . . . ?
C2 C1 C2 C3 -0.53(9) 4_556 . . . ?
C15 C1 C2 C3 179.47(9) . . . . ?
C1 C2 C3 C4 1.07(18) . . . . ?
C5 C2 C3 C4 179.70(10) . . . . ?
C1 C2 C3 C8 -178.57(10) . . . . ?
C5 C2 C3 C8 0.1(2) . . . . ?
C8 C3 C4 C3 179.11(14) . . . 4_556 ?
C2 C3 C4 C3 -0.53(9) . . . 4_556 ?
C1 C2 C5 C6 179.16(12) . . . . ?
C3 C2 C5 C6 0.6(2) . . . . ?
C1 C2 C5 C9 -0.8(2) . . . . ?
C3 C2 C5 C9 -179.44(13) . . . . ?
C2 C5 C6 C7 -0.6(3) . . . . ?
C9 C5 C6 C7 179.44(15) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C3 0.7(2) . . . . ?
C4 C3 C8 C7 179.64(13) . . . . ?
C2 C3 C8 C7 -0.7(2) . . . . ?
C6 C5 C9 C14 -179.03(12) . . . . ?
C2 C5 C9 C14 1.0(2) . . . . ?
C6 C5 C9 C11 -58.6(2) . . . . ?
C2 C5 C9 C11 121.45(15) . . . . ?
C6 C5 C9 C10 61.2(2) . . . . ?
C2 C5 C9 C10 -118.77(16) . . . . ?
C13 C12 C13 C14 0.35(9) 4_556 . . . ?
C12 C13 C14 C15 -0.68(18) . . . . ?
C12 C13 C14 C9 178.27(11) . . . . ?
C5 C9 C14 C13 179.79(12) . . . . ?
C11 C9 C14 C13 59.62(18) . . . . ?
C10 C9 C14 C13 -60.94(18) . . . . ?
C5 C9 C14 C15 -1.30(19) . . . . ?
C11 C9 C14 C15 -121.47(15) . . . . ?
C10 C9 C14 C15 117.96(14) . . . . ?
C13 C14 C15 C14 0.33(9) . . . 4_556 ?
C9 C14 C15 C14 -178.56(15) . . . 4_556 ?
C13 C14 C15 C1 -179.67(9) . . . . ?
C9 C14 C15 C1 1.44(15) . . . . ?
C2 C1 C15 C14 -1.17(9) 4_556 . . 4_556 ?
C2 C1 C15 C14 178.83(9) . . . 4_556 ?
C2 C1 C15 C14 178.83(9) 4_556 . . . ?
C2 C1 C15 C14 -1.17(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.032
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_compd3
_database_code_depnum_ccdc_archive 'CCDC 1427122'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14'
_chemical_formula_sum            'C20 H14'
_chemical_formula_weight         254.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.247(6)
_cell_length_b                   10.259(11)
_cell_length_c                   10.779(11)
_cell_angle_alpha                84.94(4)
_cell_angle_beta                 76.39(4)
_cell_angle_gamma                77.39(4)
_cell_volume                     654.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1904
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      31.3

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoKa
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  VariMax
_diffrn_measurement_device_type  
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4223
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2241
_reflns_number_gt                1223
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1860P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         2241
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1195
_refine_ls_wR_factor_ref         0.2975
_refine_ls_wR_factor_gt          0.2763
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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
C14 C 0.2356(6) 0.3117(4) 0.2005(4) 0.0184(9) Uani 1 1 d . . .
C7 C 0.5494(6) 0.1621(4) 0.3402(4) 0.0218(10) Uani 1 1 d . . .
C1 C 0.4471(6) 0.2443(4) 0.1352(4) 0.0182(9) Uani 1 1 d . . .
C2 C 0.6069(6) 0.1703(4) 0.1995(4) 0.0201(10) Uani 1 1 d . . .
C9 C 0.1819(6) 0.3064(4) 0.3411(4) 0.0209(10) Uani 1 1 d . . .
C6 C 0.7089(6) 0.0838(4) 0.4032(4) 0.0235(10) Uani 1 1 d . . .
H6 H 0.6720 0.0769 0.4939 0.028 Uiso 1 1 calc R . .
C10 C -0.0301(7) 0.3772(4) 0.4051(4) 0.0266(10) Uani 1 1 d . . .
H10 H -0.0646 0.3745 0.4959 0.032 Uiso 1 1 calc R . .
C8 C 0.3398(7) 0.2316(4) 0.4024(4) 0.0236(10) Uani 1 1 d . . .
H8 H 0.3036 0.2271 0.4932 0.028 Uiso 1 1 calc R . .
C15 C 0.5024(6) 0.2515(4) -0.0083(3) 0.0178(9) Uani 1 1 d . . .
C3 C 0.8252(6) 0.0999(4) 0.1392(4) 0.0203(9) Uani 1 1 d . . .
H3 H 0.8686 0.1045 0.0486 0.024 Uiso 1 1 calc R . .
C17 C 0.4538(6) 0.1873(4) -0.2102(4) 0.0234(10) Uani 1 1 d . . .
H17 H 0.3848 0.1395 -0.2558 0.028 Uiso 1 1 calc R . .
C12 C -0.1358(7) 0.4525(4) 0.2065(4) 0.0264(10) Uani 1 1 d . . .
H12 H -0.2442 0.5011 0.1618 0.032 Uiso 1 1 calc R . .
C5 C 0.9142(7) 0.0171(4) 0.3405(4) 0.0267(10) Uani 1 1 d . . .
H5 H 1.0168 -0.0353 0.3869 0.032 Uiso 1 1 calc R . .
C4 C 0.9729(7) 0.0271(4) 0.2049(4) 0.0256(10) Uani 1 1 d . . .
H4 H 1.1165 -0.0176 0.1603 0.031 Uiso 1 1 calc R . .
C13 C 0.0647(6) 0.3874(4) 0.1416(4) 0.0210(9) Uani 1 1 d . . .
H13 H 0.0938 0.3924 0.0509 0.025 Uiso 1 1 calc R . .
C18 C 0.6043(6) 0.2637(4) -0.2754(3) 0.0212(10) Uani 1 1 d . . .
H18 H 0.6389 0.2677 -0.3662 0.025 Uiso 1 1 calc R . .
C19 C 0.7057(6) 0.3348(4) -0.2104(4) 0.0229(10) Uani 1 1 d . . .
H19 H 0.8080 0.3878 -0.2560 0.027 Uiso 1 1 calc R . .
C16 C 0.4041(6) 0.1808(4) -0.0779(4) 0.0202(9) Uani 1 1 d . . .
H16 H 0.3014 0.1274 -0.0334 0.024 Uiso 1 1 calc R . .
C11 C -0.1857(7) 0.4484(4) 0.3445(4) 0.0262(10) Uani 1 1 d . . .
H11 H -0.3257 0.4951 0.3915 0.031 Uiso 1 1 calc R . .
C20 C 0.6555(6) 0.3275(4) -0.0773(3) 0.0210(9) Uani 1 1 d . . .
H20 H 0.7265 0.3750 -0.0325 0.025 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
C14 C1 1.403(5) . ?
C14 C13 1.420(5) . ?
C14 C9 1.472(6) . ?
C7 C8 1.392(6) . ?
C7 C6 1.405(6) . ?
C7 C2 1.473(6) . ?
C1 C2 1.399(5) . ?
C1 C15 1.501(5) . ?
C2 C3 1.428(5) . ?
C9 C8 1.373(6) . ?
C9 C10 1.413(6) . ?
C6 C5 1.364(6) . ?
C6 H6 0.9500 . ?
C10 C11 1.346(6) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C15 C20 1.402(5) . ?
C15 C16 1.406(5) . ?
C3 C4 1.351(5) . ?
C3 H3 0.9500 . ?
C17 C18 1.380(5) . ?
C17 C16 1.385(5) . ?
C17 H17 0.9500 . ?
C12 C13 1.346(6) . ?
C12 C11 1.445(6) . ?
C12 H12 0.9500 . ?
C5 C4 1.421(6) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?

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 C14 C13 125.1(4) . . ?
C1 C14 C9 119.0(4) . . ?
C13 C14 C9 116.0(3) . . ?
C8 C7 C6 124.0(4) . . ?
C8 C7 C2 118.0(4) . . ?
C6 C7 C2 118.0(4) . . ?
C2 C1 C14 122.0(4) . . ?
C2 C1 C15 119.2(3) . . ?
C14 C1 C15 118.8(3) . . ?
C1 C2 C3 125.0(4) . . ?
C1 C2 C7 118.7(4) . . ?
C3 C2 C7 116.3(4) . . ?
C8 C9 C10 123.8(4) . . ?
C8 C9 C14 118.1(4) . . ?
C10 C9 C14 118.1(4) . . ?
C5 C6 C7 123.2(4) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C11 C10 C9 123.5(4) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C9 C8 C7 124.2(4) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C20 C15 C16 117.7(3) . . ?
C20 C15 C1 121.3(3) . . ?
C16 C15 C1 121.0(3) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C12 C13 C14 123.9(4) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C19 C20 C15 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?

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
C13 C14 C1 C2 -179.4(3) . . . . ?
C9 C14 C1 C2 1.2(6) . . . . ?
C13 C14 C1 C15 0.3(6) . . . . ?
C9 C14 C1 C15 -179.1(3) . . . . ?
C14 C1 C2 C3 -179.7(3) . . . . ?
C15 C1 C2 C3 0.6(6) . . . . ?
C14 C1 C2 C7 0.6(5) . . . . ?
C15 C1 C2 C7 -179.0(3) . . . . ?
C8 C7 C2 C1 -1.6(5) . . . . ?
C6 C7 C2 C1 177.9(3) . . . . ?
C8 C7 C2 C3 178.7(3) . . . . ?
C6 C7 C2 C3 -1.7(5) . . . . ?
C1 C14 C9 C8 -2.1(5) . . . . ?
C13 C14 C9 C8 178.4(3) . . . . ?
C1 C14 C9 C10 178.7(3) . . . . ?
C13 C14 C9 C10 -0.8(5) . . . . ?
C8 C7 C6 C5 -179.5(4) . . . . ?
C2 C7 C6 C5 1.0(6) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C14 C9 C10 C11 0.4(6) . . . . ?
C10 C9 C8 C7 -179.7(4) . . . . ?
C14 C9 C8 C7 1.1(6) . . . . ?
C6 C7 C8 C9 -178.8(4) . . . . ?
C2 C7 C8 C9 0.7(6) . . . . ?
C2 C1 C15 C20 -72.8(5) . . . . ?
C14 C1 C15 C20 107.6(4) . . . . ?
C2 C1 C15 C16 106.5(4) . . . . ?
C14 C1 C15 C16 -73.2(5) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C7 C2 C3 C4 1.1(6) . . . . ?
C7 C6 C5 C4 0.4(6) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C1 C14 C13 C12 -179.1(4) . . . . ?
C9 C14 C13 C12 0.3(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C17 C16 C15 0.6(6) . . . . ?
C20 C15 C16 C17 -0.9(5) . . . . ?
C1 C15 C16 C17 179.8(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C13 C12 C11 C10 -1.0(6) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
C1 C15 C20 C19 -179.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.136
