# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Alex Ionkin'
_publ_contact_author_email       ALEX.S.IONKIN@USA.DUPONT.COM

_publ_section_title              
;
A Tetra-Substituted Chrysene: Orientation of Multiple
Electrophilic Substitution And Use Of A Tetra-Substituted Chrysene As A
Blue Emitter for OLEDs
;
loop_
_publ_author_name
'Alex Ionkin'
'Lois M. Bryman'
'Brian M. Fish'
'William J Marshall'
'Ying Wang.'

# Attachment 'Chrysene.cif'

data_04045
_database_code_depnum_ccdc_archive 'CCDC 663240'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H60'
_chemical_formula_weight         757.06

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                   15.3050(15)
_cell_length_b                   9.6769(9)
_cell_length_c                   14.6721(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.280(2)
_cell_angle_gamma                90.00
_cell_volume                     2173.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ireg.blok
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          .20
_exptl_crystal_size_mid          .23
_exptl_crystal_size_max          .38
_exptl_crystal_density_meas      hemisphere
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14037
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         28.28
_reflns_number_total             5147
_reflns_number_gt                2944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.1558P)^2^+0.8898P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5147
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2906
_refine_ls_wR_factor_gt          0.2396
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002

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 0.37755(15) 0.0282(2) -0.00678(16) 0.0386(5) Uani 1 1 d . . .
C2 C 0.30971(16) 0.0463(3) -0.07158(17) 0.0421(6) Uani 1 1 d . . .
H2A H 0.3237 0.0457 -0.1332 0.051 Uiso 1 1 calc R . .
C3 C 0.22323(16) 0.0650(3) -0.04671(18) 0.0466(6) Uani 1 1 d . A .
C4 C 0.20305(18) 0.0620(3) 0.04618(19) 0.0556(7) Uani 1 1 d . . .
H4A H 0.1453 0.0735 0.0642 0.067 Uiso 1 1 calc R . .
C5 C 0.26636(17) 0.0424(3) 0.11115(19) 0.0512(7) Uani 1 1 d . . .
H5A H 0.2508 0.0403 0.1723 0.061 Uiso 1 1 calc R . .
C6 C 0.35472(16) 0.0252(2) 0.08689(16) 0.0402(6) Uani 1 1 d . . .
C7 C 0.42217(16) 0.0019(2) 0.15440(16) 0.0391(6) Uani 1 1 d . . .
C8 C 0.50631(16) -0.0163(2) 0.12700(16) 0.0390(6) Uani 1 1 d . . .
H8A H 0.5489 -0.0328 0.1711 0.047 Uiso 1 1 calc R . .
C9 C 0.46803(15) 0.0111(2) -0.03407(16) 0.0374(5) Uani 1 1 d . . .
C10 C 0.15384(18) 0.0876(3) -0.1157(2) 0.0554(7) Uani 1 1 d . . .
C11 C 0.1622(6) 0.0224(14) -0.2047(7) 0.0710(14) Uani 0.330(4) 1 d P A 1
H11A H 0.2115 -0.0293 -0.2191 0.085 Uiso 0.330(4) 1 calc PR A 1
C12 C 0.0947(7) 0.0393(15) -0.2680(8) 0.0727(14) Uani 0.330(4) 1 d P A 1
H12A H 0.0991 -0.0041 -0.3243 0.087 Uiso 0.330(4) 1 calc PR A 1
C14 C 0.0111(13) 0.154(2) -0.1600(16) 0.077(2) Uani 0.330(4) 1 d P A 1
H14A H -0.0418 0.1900 -0.1400 0.093 Uiso 0.330(4) 1 calc PR A 1
C15 C 0.0785(14) 0.137(2) -0.0973(16) 0.076(2) Uani 0.330(4) 1 d P A 1
H15A H 0.0679 0.1631 -0.0374 0.091 Uiso 0.330(4) 1 calc PR A 1
C11' C 0.1717(3) 0.1306(7) -0.2042(3) 0.0710(14) Uani 0.670(4) 1 d P A 2
H11B H 0.2293 0.1497 -0.2198 0.085 Uiso 0.670(4) 1 calc PR A 2
C12' C 0.1068(3) 0.1462(7) -0.2700(4) 0.0727(14) Uani 0.670(4) 1 d P A 2
H12B H 0.1218 0.1741 -0.3286 0.087 Uiso 0.670(4) 1 calc PR A 2
C14' C -0.0012(5) 0.0946(9) -0.1611(7) 0.077(2) Uani 0.670(4) 1 d P A 2
H14B H -0.0596 0.0874 -0.1444 0.093 Uiso 0.670(4) 1 calc PR A 2
C15' C 0.0644(6) 0.0786(9) -0.0945(6) 0.076(2) Uani 0.670(4) 1 d P A 2
H15B H 0.0482 0.0616 -0.0345 0.091 Uiso 0.670(4) 1 calc PR A 2
C13 C 0.01924(19) 0.1204(4) -0.2493(2) 0.0649(8) Uani 1 1 d . . .
C16 C -0.0536(2) 0.1300(4) -0.3219(2) 0.0752(10) Uani 1 1 d . A .
C17 C -0.0839(4) -0.0119(6) -0.3443(5) 0.163(3) Uani 1 1 d . . .
H17A H -0.1354 -0.0067 -0.3817 0.245 Uiso 1 1 calc R A .
H17B H -0.0971 -0.0606 -0.2891 0.245 Uiso 1 1 calc R . .
H17C H -0.0388 -0.0601 -0.3767 0.245 Uiso 1 1 calc R . .
C18 C -0.0238(2) 0.2083(6) -0.4026(3) 0.1029(16) Uani 1 1 d . . .
H18A H -0.0721 0.2224 -0.4435 0.154 Uiso 1 1 calc R A .
H18B H 0.0212 0.1572 -0.4331 0.154 Uiso 1 1 calc R . .
H18C H -0.0011 0.2962 -0.3835 0.154 Uiso 1 1 calc R . .
C19 C -0.1331(3) 0.2061(8) -0.2849(3) 0.139(2) Uani 1 1 d . . .
H19A H -0.1784 0.2071 -0.3303 0.208 Uiso 1 1 calc R A .
H19B H -0.1171 0.2993 -0.2698 0.208 Uiso 1 1 calc R . .
H19C H -0.1538 0.1599 -0.2313 0.208 Uiso 1 1 calc R . .
C20 C 0.39993(15) -0.0089(2) 0.25342(16) 0.0395(6) Uani 1 1 d . . .
C21 C 0.3652(2) 0.1013(3) 0.30154(19) 0.0545(7) Uani 1 1 d . . .
H21A H 0.3552 0.1847 0.2717 0.065 Uiso 1 1 calc R . .
C22 C 0.3451(2) 0.0897(3) 0.39274(19) 0.0539(7) Uani 1 1 d . . .
H22A H 0.3217 0.1656 0.4229 0.065 Uiso 1 1 calc R . .
C23 C 0.35869(16) -0.0319(3) 0.44068(17) 0.0431(6) Uani 1 1 d . . .
C24 C 0.39370(19) -0.1412(3) 0.39213(18) 0.0506(7) Uani 1 1 d . . .
H24A H 0.4038 -0.2246 0.4219 0.061 Uiso 1 1 calc R . .
C25 C 0.41417(18) -0.1299(3) 0.30029(18) 0.0489(7) Uani 1 1 d . . .
H25A H 0.4379 -0.2054 0.2700 0.059 Uiso 1 1 calc R . .
C26 C 0.33578(19) -0.0465(3) 0.54178(17) 0.0504(7) Uani 1 1 d . . .
C27 C 0.2545(3) -0.1364(7) 0.5510(3) 0.1154(18) Uani 1 1 d . . .
H27A H 0.2041 -0.0852 0.5313 0.173 Uiso 1 1 calc R . .
H27B H 0.2475 -0.1631 0.6136 0.173 Uiso 1 1 calc R . .
H27C H 0.2607 -0.2175 0.5139 0.173 Uiso 1 1 calc R . .
C28 C 0.3291(4) 0.0910(5) 0.5878(3) 0.127(2) Uani 1 1 d . . .
H28A H 0.2763 0.1364 0.5685 0.191 Uiso 1 1 calc R . .
H28B H 0.3785 0.1468 0.5717 0.191 Uiso 1 1 calc R . .
H28C H 0.3280 0.0782 0.6526 0.191 Uiso 1 1 calc R . .
C29 C 0.4105(3) -0.1228(4) 0.5916(2) 0.0833(11) Uani 1 1 d . . .
H29A H 0.4635 -0.0704 0.5863 0.125 Uiso 1 1 calc R . .
H29B H 0.4186 -0.2123 0.5646 0.125 Uiso 1 1 calc R . .
H29C H 0.3960 -0.1333 0.6548 0.125 Uiso 1 1 calc R . .

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 0.0433(13) 0.0355(12) 0.0370(13) 0.0022(9) -0.0020(10) -0.0045(9)
C2 0.0461(13) 0.0443(13) 0.0360(13) 0.0033(10) -0.0042(10) -0.0044(10)
C3 0.0453(14) 0.0528(15) 0.0417(14) 0.0036(11) -0.0031(11) -0.0026(11)
C4 0.0419(14) 0.080(2) 0.0451(15) 0.0048(14) 0.0016(11) 0.0016(13)
C5 0.0505(15) 0.0639(17) 0.0393(14) 0.0031(12) 0.0016(11) -0.0006(12)
C6 0.0431(13) 0.0408(13) 0.0367(13) 0.0007(10) -0.0020(10) -0.0043(10)
C7 0.0490(14) 0.0352(12) 0.0332(12) 0.0024(9) -0.0018(10) -0.0033(10)
C8 0.0437(13) 0.0385(12) 0.0347(13) 0.0026(9) -0.0054(10) -0.0041(10)
C9 0.0421(12) 0.0340(12) 0.0361(13) 0.0030(9) -0.0035(9) -0.0048(9)
C10 0.0487(15) 0.0690(19) 0.0485(16) 0.0042(13) -0.0033(12) -0.0054(13)
C11 0.044(2) 0.108(4) 0.061(3) 0.018(3) 0.0020(18) -0.007(3)
C12 0.052(2) 0.110(4) 0.056(2) 0.019(3) -0.0017(18) -0.005(3)
C14 0.041(3) 0.124(8) 0.067(2) 0.018(5) -0.002(2) -0.018(4)
C15 0.053(4) 0.125(9) 0.050(2) 0.015(5) 0.002(2) -0.008(4)
C11' 0.044(2) 0.108(4) 0.061(3) 0.018(3) 0.0020(18) -0.007(3)
C12' 0.052(2) 0.110(4) 0.056(2) 0.019(3) -0.0017(18) -0.005(3)
C14' 0.041(3) 0.124(8) 0.067(2) 0.018(5) -0.002(2) -0.018(4)
C15' 0.053(4) 0.125(9) 0.050(2) 0.015(5) 0.002(2) -0.008(4)
C13 0.0532(17) 0.081(2) 0.0608(19) 0.0071(16) -0.0075(14) -0.0068(15)
C16 0.0584(19) 0.093(3) 0.074(2) 0.0188(19) -0.0214(16) -0.0121(17)
C17 0.193(6) 0.109(4) 0.186(6) 0.029(4) -0.136(5) -0.040(4)
C18 0.064(2) 0.168(5) 0.078(3) 0.031(3) -0.0179(19) -0.018(2)
C19 0.065(3) 0.249(7) 0.102(4) 0.059(4) -0.005(2) 0.026(3)
C20 0.0431(13) 0.0420(13) 0.0335(12) 0.0024(10) -0.0031(10) -0.0022(10)
C21 0.082(2) 0.0401(14) 0.0420(15) 0.0075(11) 0.0024(13) 0.0083(13)
C22 0.0789(19) 0.0413(14) 0.0416(15) 0.0016(11) 0.0070(13) 0.0082(13)
C23 0.0480(14) 0.0437(13) 0.0376(13) 0.0013(10) -0.0027(10) 0.0003(10)
C24 0.0700(18) 0.0404(13) 0.0415(15) 0.0093(11) 0.0018(12) 0.0065(12)
C25 0.0625(16) 0.0438(14) 0.0403(14) 0.0005(11) 0.0021(12) 0.0050(12)
C26 0.0615(16) 0.0575(16) 0.0322(13) 0.0028(11) 0.0001(11) 0.0008(12)
C27 0.082(3) 0.207(6) 0.057(2) 0.025(3) 0.0008(19) -0.047(3)
C28 0.258(7) 0.080(3) 0.044(2) -0.0058(18) 0.037(3) 0.031(3)
C29 0.103(3) 0.101(3) 0.0456(19) 0.0105(18) -0.0125(18) 0.015(2)

_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 1.415(3) . ?
C1 C6 1.420(3) . ?
C1 C9 1.453(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.399(4) . ?
C3 C10 1.480(4) . ?
C4 C5 1.369(4) . ?
C5 C6 1.410(4) . ?
C6 C7 1.445(3) . ?
C7 C8 1.362(3) . ?
C7 C20 1.497(3) . ?
C8 C9 1.422(3) 3_655 ?
C9 C9 1.412(5) 3_655 ?
C9 C8 1.422(3) 3_655 ?
C10 C15 1.28(3) . ?
C10 C11' 1.391(6) . ?
C10 C15' 1.408(9) . ?
C10 C11 1.456(12) . ?
C11 C12 1.395(14) . ?
C12 C13 1.424(12) . ?
C14 C13 1.36(2) . ?
C14 C15 1.39(3) . ?
C11' C12' 1.391(7) . ?
C12' C13 1.398(6) . ?
C14' C13 1.355(10) . ?
C14' C15' 1.406(13) . ?
C13 C16 1.541(4) . ?
C16 C18 1.480(5) . ?
C16 C17 1.486(6) . ?
C16 C19 1.525(6) . ?
C20 C25 1.374(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.385(4) . ?
C23 C26 1.532(3) . ?
C24 C25 1.389(4) . ?
C26 C28 1.496(5) . ?
C26 C27 1.525(5) . ?
C26 C29 1.542(4) . ?

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 C6 118.0(2) . . ?
C2 C1 C9 121.7(2) . . ?
C6 C1 C9 120.3(2) . . ?
C3 C2 C1 122.5(2) . . ?
C2 C3 C4 118.0(2) . . ?
C2 C3 C10 121.5(2) . . ?
C4 C3 C10 120.6(2) . . ?
C5 C4 C3 121.5(2) . . ?
C4 C5 C6 121.1(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 121.9(2) . . ?
C1 C6 C7 119.2(2) . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 C20 119.8(2) . . ?
C6 C7 C20 120.7(2) . . ?
C7 C8 C9 123.0(2) . 3_655 ?
C9 C9 C8 119.4(3) 3_655 3_655 ?
C9 C9 C1 118.7(3) 3_655 . ?
C8 C9 C1 121.9(2) 3_655 . ?
C15 C10 C11' 105.5(10) . . ?
C15 C10 C15' 25.4(10) . . ?
C11' C10 C15' 114.9(5) . . ?
C15 C10 C11 115.8(12) . . ?
C11' C10 C11 43.5(5) . . ?
C15' C10 C11 105.1(6) . . ?
C15 C10 C3 123.8(11) . . ?
C11' C10 C3 122.6(3) . . ?
C15' C10 C3 122.3(4) . . ?
C11 C10 C3 118.9(5) . . ?
C12 C11 C10 118.5(10) . . ?
C11 C12 C13 122.3(11) . . ?
C13 C14 C15 123(2) . . ?
C10 C15 C14 125(2) . . ?
C10 C11' C12' 122.5(4) . . ?
C11' C12' C13 120.7(4) . . ?
C13 C14' C15' 121.1(7) . . ?
C14' C15' C10 122.1(7) . . ?
C14' C13 C14 25.8(8) . . ?
C14' C13 C12' 117.8(5) . . ?
C14 C13 C12' 105.1(8) . . ?
C14' C13 C12 105.9(6) . . ?
C14 C13 C12 113.4(11) . . ?
C12' C13 C12 43.7(5) . . ?
C14' C13 C16 120.1(4) . . ?
C14 C13 C16 125.7(10) . . ?
C12' C13 C16 122.0(3) . . ?
C12 C13 C16 119.0(6) . . ?
C18 C16 C17 113.2(4) . . ?
C18 C16 C19 106.6(4) . . ?
C17 C16 C19 106.0(5) . . ?
C18 C16 C13 111.1(3) . . ?
C17 C16 C13 108.8(3) . . ?
C19 C16 C13 111.0(3) . . ?
C25 C20 C21 117.4(2) . . ?
C25 C20 C7 120.6(2) . . ?
C21 C20 C7 122.0(2) . . ?
C22 C21 C20 121.3(2) . . ?
C21 C22 C23 121.9(2) . . ?
C24 C23 C22 116.4(2) . . ?
C24 C23 C26 121.2(2) . . ?
C22 C23 C26 122.4(2) . . ?
C23 C24 C25 121.9(2) . . ?
C20 C25 C24 121.1(2) . . ?
C28 C26 C27 114.2(4) . . ?
C28 C26 C23 111.8(2) . . ?
C27 C26 C23 109.2(2) . . ?
C28 C26 C29 105.4(3) . . ?
C27 C26 C29 106.8(3) . . ?
C23 C26 C29 109.3(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
C6 C1 C2 C3 1.9(4) . . . . ?
C9 C1 C2 C3 -178.9(2) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C1 C2 C3 C10 178.3(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C10 C3 C4 C5 -179.4(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C9 C1 C6 C5 179.9(2) . . . . ?
C2 C1 C6 C7 177.8(2) . . . . ?
C9 C1 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C1 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C7 C20 1.7(4) . . . . ?
C1 C6 C7 C20 -177.0(2) . . . . ?
C6 C7 C8 C9 1.1(3) . . . 3_655 ?
C20 C7 C8 C9 178.4(2) . . . 3_655 ?
C2 C1 C9 C9 -177.9(3) . . . 3_655 ?
C6 C1 C9 C9 1.2(4) . . . 3_655 ?
C2 C1 C9 C8 2.2(3) . . . 3_655 ?
C6 C1 C9 C8 -178.7(2) . . . 3_655 ?
C2 C3 C10 C15 -162.9(10) . . . . ?
C4 C3 C10 C15 17.0(10) . . . . ?
C2 C3 C10 C11' -18.9(5) . . . . ?
C4 C3 C10 C11' 161.1(4) . . . . ?
C2 C3 C10 C15' 166.7(5) . . . . ?
C4 C3 C10 C15' -13.4(6) . . . . ?
C2 C3 C10 C11 32.0(7) . . . . ?
C4 C3 C10 C11 -148.0(6) . . . . ?
C15 C10 C11 C12 11.0(15) . . . . ?
C11' C10 C11 C12 -74.6(11) . . . . ?
C15' C10 C11 C12 35.7(12) . . . . ?
C3 C10 C11 C12 177.2(8) . . . . ?
C10 C11 C12 C13 1.6(16) . . . . ?
C11' C10 C15 C14 33.6(18) . . . . ?
C15' C10 C15 C14 -82(3) . . . . ?
C11 C10 C15 C14 -12(2) . . . . ?
C3 C10 C15 C14 -177.3(12) . . . . ?
C13 C14 C15 C10 -1(3) . . . . ?
C15 C10 C11' C12' -33.2(12) . . . . ?
C15' C10 C11' C12' -8.0(8) . . . . ?
C11 C10 C11' C12' 78.0(8) . . . . ?
C3 C10 C11' C12' 177.2(5) . . . . ?
C10 C11' C12' C13 0.8(9) . . . . ?
C13 C14' C15' C10 -0.4(12) . . . . ?
C15 C10 C15' C14' 81(3) . . . . ?
C11' C10 C15' C14' 7.8(10) . . . . ?
C11 C10 C15' C14' -37.5(10) . . . . ?
C3 C10 C15' C14' -177.3(6) . . . . ?
C15' C14' C13 C14 -73(3) . . . . ?
C15' C14' C13 C12' -7.1(10) . . . . ?
C15' C14' C13 C12 38.5(10) . . . . ?
C15' C14' C13 C16 176.8(6) . . . . ?
C15 C14 C13 C14' 91(4) . . . . ?
C15 C14 C13 C12' -32.7(17) . . . . ?
C15 C14 C13 C12 13.0(18) . . . . ?
C15 C14 C13 C16 177.0(11) . . . . ?
C11' C12' C13 C14' 7.0(9) . . . . ?
C11' C12' C13 C14 31.2(12) . . . . ?
C11' C12' C13 C12 -77.0(9) . . . . ?
C11' C12' C13 C16 -177.0(5) . . . . ?
C11 C12 C13 C14' -39.3(12) . . . . ?
C11 C12 C13 C14 -13.1(14) . . . . ?
C11 C12 C13 C12' 74.6(12) . . . . ?
C11 C12 C13 C16 -178.2(9) . . . . ?
C14' C13 C16 C18 158.5(6) . . . . ?
C14 C13 C16 C18 128.4(10) . . . . ?
C12' C13 C16 C18 -17.4(6) . . . . ?
C12 C13 C16 C18 -68.5(7) . . . . ?
C14' C13 C16 C17 -76.3(7) . . . . ?
C14 C13 C16 C17 -106.5(10) . . . . ?
C12' C13 C16 C17 107.8(6) . . . . ?
C12 C13 C16 C17 56.7(7) . . . . ?
C14' C13 C16 C19 40.0(6) . . . . ?
C14 C13 C16 C19 9.9(10) . . . . ?
C12' C13 C16 C19 -135.9(5) . . . . ?
C12 C13 C16 C19 173.0(7) . . . . ?
C8 C7 C20 C25 -61.0(3) . . . . ?
C6 C7 C20 C25 116.3(3) . . . . ?
C8 C7 C20 C21 118.5(3) . . . . ?
C6 C7 C20 C21 -64.2(3) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
C7 C20 C21 C22 180.0(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C21 C22 C23 C26 -179.4(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C26 C23 C24 C25 179.5(3) . . . . ?
C21 C20 C25 C24 0.6(4) . . . . ?
C7 C20 C25 C24 -179.9(2) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C24 C23 C26 C28 160.2(4) . . . . ?
C22 C23 C26 C28 -20.4(5) . . . . ?
C24 C23 C26 C27 -72.5(4) . . . . ?
C22 C23 C26 C27 106.9(4) . . . . ?
C24 C23 C26 C29 44.0(4) . . . . ?
C22 C23 C26 C29 -136.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.061
#===END