# Electronic Supplementary Material (ESI) for Polymer Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Polym.Chem.
_journal_coden_cambridge         1478
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Ben Zhong Tang'
'Rongrong Hu'
_publ_contact_author_name        'Rongrong Hu'
_publ_contact_author_email       affy@ust.hk

data_rong11cult
_database_code_depnum_ccdc_archive 'CCDC 834091'
#TrackingRef '- Z-1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20'
_chemical_formula_weight         380.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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   P2(1)2(1)2(1)

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

_cell_length_a                   9.32330(10)
_cell_length_b                   14.8844(2)
_cell_length_c                   15.9251(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2209.95(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10229
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      71.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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            15917
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.07
_diffrn_reflns_theta_max         67.44
_reflns_number_total             2238
_reflns_number_gt                2089
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 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^)+(0.0578P)^2^+0.0000P] 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         2238
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_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 0.73338(14) 0.69823(8) 0.86326(8) 0.0364(3) Uani 1 1 d . . .
C2 C 0.65733(15) 0.63590(9) 0.82023(8) 0.0378(3) Uani 1 1 d . . .
C11 C 0.77754(14) 0.78759(9) 0.82951(8) 0.0351(3) Uani 1 1 d . . .
C12 C 0.90733(14) 0.82582(9) 0.85588(8) 0.0381(3) Uani 1 1 d . . .
H12A H 0.9690 0.7922 0.8915 0.046 Uiso 1 1 calc R . .
C13 C 0.94789(15) 0.91104(10) 0.83151(9) 0.0410(3) Uani 1 1 d . . .
H13A H 1.0375 0.9347 0.8492 0.049 Uiso 1 1 calc R . .
C14 C 0.85738(15) 0.96256(10) 0.78081(9) 0.0423(3) Uani 1 1 d . . .
C15 C 0.72824(15) 0.92514(9) 0.75351(9) 0.0422(3) Uani 1 1 d . . .
H15A H 0.6663 0.9591 0.7183 0.051 Uiso 1 1 calc R . .
C16 C 0.68966(14) 0.83882(9) 0.77737(8) 0.0381(3) Uani 1 1 d . . .
H16A H 0.6018 0.8142 0.7578 0.046 Uiso 1 1 calc R . .
C17 C 0.89565(18) 1.05283(12) 0.75798(13) 0.0607(5) Uani 1 1 d . . .
C18 C 0.9265(2) 1.12654(15) 0.7400(2) 0.0987(10) Uani 1 1 d . . .
H18 H 0.9515 1.1864 0.7253 0.118 Uiso 1 1 calc R . .
C21 C 0.61995(15) 0.64242(9) 0.72917(8) 0.0388(3) Uani 1 1 d . . .
C22 C 0.72363(17) 0.65334(11) 0.66732(9) 0.0481(3) Uani 1 1 d . . .
H22A H 0.8217 0.6577 0.6829 0.058 Uiso 1 1 calc R . .
C23 C 0.6861(2) 0.65803(12) 0.58303(9) 0.0530(4) Uani 1 1 d . . .
H23A H 0.7586 0.6655 0.5417 0.064 Uiso 1 1 calc R . .
C24 C 0.54329(19) 0.65181(9) 0.55871(9) 0.0476(3) Uani 1 1 d . . .
C25 C 0.43855(17) 0.64030(10) 0.62044(10) 0.0464(3) Uani 1 1 d . . .
H25A H 0.3405 0.6361 0.6048 0.056 Uiso 1 1 calc R . .
C26 C 0.47659(16) 0.63495(10) 0.70441(9) 0.0422(3) Uani 1 1 d . . .
H26A H 0.4044 0.6261 0.7457 0.051 Uiso 1 1 calc R . .
C27 C 0.5042(2) 0.65689(12) 0.47152(11) 0.0605(4) Uani 1 1 d . . .
C28 C 0.4715(3) 0.66145(16) 0.40026(12) 0.0828(7) Uani 1 1 d . . .
H28 H 0.4452 0.6651 0.3427 0.099 Uiso 1 1 calc R . .
C31 C 0.77669(16) 0.68176(9) 0.95223(9) 0.0406(3) Uani 1 1 d . . .
C32 C 0.73871(17) 0.74409(12) 1.01403(9) 0.0481(3) Uani 1 1 d . . .
H32A H 0.6858 0.7963 0.9991 0.058 Uiso 1 1 calc R . .
C33 C 0.7780(2) 0.72997(16) 1.09702(10) 0.0672(6) Uani 1 1 d . . .
H33A H 0.7517 0.7726 1.1387 0.081 Uiso 1 1 calc R . .
C34 C 0.8544(2) 0.65493(17) 1.11931(13) 0.0803(7) Uani 1 1 d . . .
H34A H 0.8801 0.6453 1.1763 0.096 Uiso 1 1 calc R . .
C35 C 0.8938(3) 0.59380(15) 1.05900(15) 0.0845(8) Uani 1 1 d . . .
H35A H 0.9470 0.5420 1.0745 0.101 Uiso 1 1 calc R . .
C36 C 0.8562(2) 0.60703(11) 0.97518(12) 0.0625(5) Uani 1 1 d . . .
H36A H 0.8852 0.5648 0.9338 0.075 Uiso 1 1 calc R . .
C41 C 0.60021(16) 0.55361(9) 0.86240(9) 0.0412(3) Uani 1 1 d . . .
C42 C 0.64526(19) 0.46874(10) 0.83670(10) 0.0509(4) Uani 1 1 d . . .
H42A H 0.7128 0.4631 0.7924 0.061 Uiso 1 1 calc R . .
C43 C 0.5918(2) 0.39237(10) 0.87563(12) 0.0623(5) Uani 1 1 d . . .
H43A H 0.6253 0.3348 0.8589 0.075 Uiso 1 1 calc R . .
C44 C 0.4910(3) 0.39917(12) 0.93817(11) 0.0674(6) Uani 1 1 d . . .
H44A H 0.4540 0.3466 0.9641 0.081 Uiso 1 1 calc R . .
C45 C 0.4436(3) 0.48300(12) 0.96313(11) 0.0646(5) Uani 1 1 d . . .
H45A H 0.3728 0.4880 1.0058 0.077 Uiso 1 1 calc R . .
C46 C 0.49886(19) 0.55980(11) 0.92621(10) 0.0502(4) Uani 1 1 d . . .
H46A H 0.4673 0.6172 0.9446 0.060 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 0.0384(6) 0.0330(6) 0.0377(6) -0.0016(5) -0.0031(5) 0.0049(5)
C2 0.0399(7) 0.0338(6) 0.0397(7) -0.0032(5) -0.0052(5) 0.0052(5)
C11 0.0367(6) 0.0356(6) 0.0330(6) -0.0043(5) -0.0006(5) 0.0032(5)
C12 0.0370(7) 0.0401(7) 0.0371(6) 0.0006(5) -0.0035(5) 0.0042(5)
C13 0.0346(6) 0.0467(7) 0.0417(7) 0.0019(6) -0.0021(6) -0.0029(6)
C14 0.0395(7) 0.0418(7) 0.0455(7) 0.0068(6) 0.0015(6) -0.0020(6)
C15 0.0390(7) 0.0410(7) 0.0465(7) 0.0067(6) -0.0049(6) 0.0022(6)
C16 0.0345(6) 0.0373(7) 0.0426(6) -0.0003(5) -0.0050(5) 0.0010(5)
C17 0.0420(8) 0.0580(10) 0.0820(12) 0.0251(9) -0.0134(8) -0.0108(7)
C18 0.0625(12) 0.0732(13) 0.160(2) 0.0631(15) -0.0414(14) -0.0285(10)
C21 0.0451(7) 0.0306(6) 0.0407(7) -0.0056(5) -0.0061(6) 0.0026(5)
C22 0.0431(7) 0.0568(9) 0.0443(7) -0.0076(6) -0.0055(6) 0.0020(7)
C23 0.0577(9) 0.0599(9) 0.0414(7) -0.0070(7) -0.0001(7) 0.0019(8)
C24 0.0637(9) 0.0371(7) 0.0420(7) -0.0060(6) -0.0121(7) 0.0036(7)
C25 0.0491(8) 0.0377(7) 0.0525(8) -0.0039(6) -0.0154(7) 0.0003(6)
C26 0.0453(7) 0.0363(7) 0.0451(7) -0.0035(5) -0.0062(6) -0.0008(6)
C27 0.0801(12) 0.0501(9) 0.0513(9) -0.0071(7) -0.0167(9) 0.0054(8)
C28 0.1106(18) 0.0889(15) 0.0490(10) -0.0065(9) -0.0299(11) 0.0070(14)
C31 0.0440(7) 0.0368(7) 0.0410(7) 0.0027(5) -0.0083(6) -0.0079(6)
C32 0.0451(8) 0.0581(8) 0.0413(8) -0.0025(6) 0.0021(6) -0.0094(7)
C33 0.0576(10) 0.1038(16) 0.0403(8) -0.0038(9) 0.0018(7) -0.0302(11)
C34 0.0821(14) 0.1037(17) 0.0551(10) 0.0326(12) -0.0300(10) -0.0493(13)
C35 0.0971(16) 0.0587(11) 0.0975(16) 0.0365(11) -0.0552(14) -0.0254(11)
C36 0.0747(12) 0.0389(8) 0.0740(11) 0.0063(7) -0.0361(10) -0.0037(8)
C41 0.0480(7) 0.0333(6) 0.0423(7) -0.0022(5) -0.0134(6) -0.0010(6)
C42 0.0611(9) 0.0373(7) 0.0544(8) -0.0081(6) -0.0158(7) 0.0034(7)
C43 0.0862(13) 0.0303(7) 0.0705(11) -0.0009(7) -0.0351(10) -0.0008(8)
C44 0.1014(15) 0.0437(8) 0.0572(10) 0.0114(7) -0.0270(11) -0.0228(9)
C45 0.0870(13) 0.0565(10) 0.0501(9) 0.0040(7) -0.0041(9) -0.0239(10)
C46 0.0621(9) 0.0420(7) 0.0467(7) -0.0029(6) -0.0041(7) -0.0061(7)

_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 1.354(2) . ?
C1 C11 1.4925(18) . ?
C1 C31 1.4935(19) . ?
C2 C21 1.4946(19) . ?
C2 C41 1.495(2) . ?
C11 C16 1.3936(18) . ?
C11 C12 1.4016(19) . ?
C12 C13 1.379(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(2) . ?
C14 C17 1.437(2) . ?
C15 C16 1.3873(19) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.170(3) . ?
C18 H18 0.9500 . ?
C21 C22 1.390(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(2) . ?
C24 C27 1.438(2) . ?
C25 C26 1.386(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.177(3) . ?
C28 H28 0.9500 . ?
C31 C36 1.386(2) . ?
C31 C32 1.398(2) . ?
C32 C33 1.388(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.372(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.373(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.391(2) . ?
C41 C42 1.393(2) . ?
C42 C43 1.387(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 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
C2 C1 C11 124.94(12) . . ?
C2 C1 C31 120.62(12) . . ?
C11 C1 C31 114.42(11) . . ?
C1 C2 C21 124.67(13) . . ?
C1 C2 C41 121.37(12) . . ?
C21 C2 C41 113.95(12) . . ?
C16 C11 C12 117.64(12) . . ?
C16 C11 C1 122.69(12) . . ?
C12 C11 C1 119.47(11) . . ?
C13 C12 C11 121.71(12) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 120.12(13) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 118.81(13) . . ?
C15 C14 C17 120.56(14) . . ?
C13 C14 C17 120.63(14) . . ?
C16 C15 C14 120.52(13) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C11 121.17(13) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
C18 C17 C14 179.5(3) . . ?
C17 C18 H18 180.0 . . ?
C22 C21 C26 118.32(13) . . ?
C22 C21 C2 122.22(13) . . ?
C26 C21 C2 119.43(13) . . ?
C23 C22 C21 121.06(15) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.46(16) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C25 118.83(14) . . ?
C23 C24 C27 120.57(17) . . ?
C25 C24 C27 120.59(16) . . ?
C26 C25 C24 120.49(15) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C21 120.82(15) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C28 C27 C24 179.6(3) . . ?
C27 C28 H28 180.0 . . ?
C36 C31 C32 118.85(14) . . ?
C36 C31 C1 121.78(14) . . ?
C32 C31 C1 119.36(13) . . ?
C33 C32 C31 120.20(18) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.83(17) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.6(2) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C31 C36 C35 120.02(19) . . ?
C31 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C46 C41 C42 118.67(14) . . ?
C46 C41 C2 121.07(12) . . ?
C42 C41 C2 120.25(14) . . ?
C43 C42 C41 120.23(17) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C44 C43 C42 120.63(16) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C45 119.60(16) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.55(16) . . ?
C45 C46 H46A 119.7 . . ?
C41 C46 H46A 119.7 . . ?

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 C1 C2 C21 7.3(2) . . . . ?
C31 C1 C2 C21 -174.42(13) . . . . ?
C11 C1 C2 C41 -171.42(13) . . . . ?
C31 C1 C2 C41 6.9(2) . . . . ?
C2 C1 C11 C16 38.0(2) . . . . ?
C31 C1 C11 C16 -140.44(13) . . . . ?
C2 C1 C11 C12 -147.24(14) . . . . ?
C31 C1 C11 C12 34.36(17) . . . . ?
C16 C11 C12 C13 -0.01(19) . . . . ?
C1 C11 C12 C13 -175.07(12) . . . . ?
C11 C12 C13 C14 1.5(2) . . . . ?
C12 C13 C14 C15 -1.9(2) . . . . ?
C12 C13 C14 C17 177.32(15) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C17 C14 C15 C16 -178.32(15) . . . . ?
C14 C15 C16 C11 0.6(2) . . . . ?
C12 C11 C16 C15 -1.01(19) . . . . ?
C1 C11 C16 C15 173.87(12) . . . . ?
C15 C14 C17 C18 98(30) . . . . ?
C13 C14 C17 C18 -81(30) . . . . ?
C1 C2 C21 C22 56.02(19) . . . . ?
C41 C2 C21 C22 -125.20(15) . . . . ?
C1 C2 C21 C26 -125.75(16) . . . . ?
C41 C2 C21 C26 53.04(17) . . . . ?
C26 C21 C22 C23 0.9(2) . . . . ?
C2 C21 C22 C23 179.14(14) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C22 C23 C24 C27 179.82(15) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C27 C24 C25 C26 179.66(14) . . . . ?
C24 C25 C26 C21 1.1(2) . . . . ?
C22 C21 C26 C25 -1.4(2) . . . . ?
C2 C21 C26 C25 -179.71(12) . . . . ?
C23 C24 C27 C28 -128(47) . . . . ?
C25 C24 C27 C28 52(47) . . . . ?
C2 C1 C31 C36 56.4(2) . . . . ?
C11 C1 C31 C36 -125.08(15) . . . . ?
C2 C1 C31 C32 -124.85(14) . . . . ?
C11 C1 C31 C32 53.62(18) . . . . ?
C36 C31 C32 C33 -1.3(2) . . . . ?
C1 C31 C32 C33 180.00(15) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C32 C31 C36 C35 1.7(3) . . . . ?
C1 C31 C36 C35 -179.60(17) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C1 C2 C41 C46 63.34(19) . . . . ?
C21 C2 C41 C46 -115.48(14) . . . . ?
C1 C2 C41 C42 -118.34(15) . . . . ?
C21 C2 C41 C42 62.84(17) . . . . ?
C46 C41 C42 C43 -1.4(2) . . . . ?
C2 C41 C42 C43 -179.75(14) . . . . ?
C41 C42 C43 C44 1.9(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C44 C45 C46 C41 1.4(3) . . . . ?
C42 C41 C46 C45 -0.2(2) . . . . ?
C2 C41 C46 C45 178.10(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.083
_refine_diff_density_min         -0.096
_refine_diff_density_rms         0.022


data_rong10
_database_code_depnum_ccdc_archive 'CCDC 834092'
#TrackingRef '- E-1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20'
_chemical_formula_weight         380.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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   C2/c

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

_cell_length_a                   20.918(14)
_cell_length_b                   5.5926(18)
_cell_length_c                   19.778(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.11(7)
_cell_angle_gamma                90.00
_cell_volume                     2211.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    930
_cell_measurement_theta_min      4.44
_cell_measurement_theta_max      71.49

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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            4861
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.42
_diffrn_reflns_theta_max         66.99
_reflns_number_total             1790
_reflns_number_gt                798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_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 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
[0.00000+1.00000exp(0.30(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0130P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_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         1790
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.46620(16) 0.3462(4) 0.23427(16) 0.0507(10) Uani 1 1 d . . .
C11 C 0.41634(18) 0.3210(4) 0.27326(15) 0.0518(10) Uani 1 1 d . . .
C12 C 0.36146(18) 0.4741(5) 0.26309(17) 0.0589(10) Uani 1 1 d . . .
H12A H 0.3563 0.6010 0.2300 0.071 Uiso 1 1 calc R . .
C13 C 0.31415(18) 0.4488(5) 0.29929(17) 0.0605(11) Uani 1 1 d . . .
H13A H 0.2785 0.5603 0.2924 0.073 Uiso 1 1 calc R . .
C14 C 0.31950(19) 0.2586(5) 0.34568(16) 0.0554(10) Uani 1 1 d . . .
C15 C 0.3731(2) 0.1053(5) 0.35599(18) 0.0715(12) Uani 1 1 d . . .
H15A H 0.3776 -0.0237 0.3883 0.086 Uiso 1 1 calc R . .
C16 C 0.4200(2) 0.1340(5) 0.32093(18) 0.0675(12) Uani 1 1 d . . .
H16A H 0.4560 0.0237 0.3292 0.081 Uiso 1 1 calc R . .
C17 C 0.2699(2) 0.2260(6) 0.3822(2) 0.0663(12) Uani 1 1 d . . .
C18 C 0.2300(2) 0.1902(6) 0.41164(19) 0.0793(14) Uani 1 1 d . . .
H18 H 0.1976 0.1612 0.4357 0.095 Uiso 1 1 calc R . .
C21 C 0.43836(17) 0.3619(4) 0.15467(15) 0.0547(10) Uani 1 1 d . . .
C22 C 0.45900(17) 0.5401(4) 0.11779(16) 0.0622(11) Uani 1 1 d . . .
H22A H 0.4908 0.6551 0.1424 0.075 Uiso 1 1 calc R . .
C23 C 0.43335(19) 0.5521(5) 0.04442(17) 0.0697(12) Uani 1 1 d . . .
H23A H 0.4480 0.6741 0.0190 0.084 Uiso 1 1 calc R . .
C24 C 0.38682(19) 0.3871(5) 0.00876(17) 0.0761(13) Uani 1 1 d . . .
H24A H 0.3693 0.3950 -0.0413 0.091 Uiso 1 1 calc R . .
C25 C 0.3658(2) 0.2120(5) 0.04545(17) 0.0751(12) Uani 1 1 d . . .
H25A H 0.3343 0.0967 0.0205 0.090 Uiso 1 1 calc R . .
C26 C 0.39002(18) 0.2002(4) 0.11905(15) 0.0648(11) Uani 1 1 d . . .
H26A H 0.3736 0.0828 0.1444 0.078 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 0.073(3) 0.0369(12) 0.038(2) 0.0002(11) 0.010(2) -0.0022(14)
C11 0.066(3) 0.0413(13) 0.0377(19) 0.0005(12) -0.0017(18) -0.0011(16)
C12 0.071(3) 0.0576(16) 0.040(2) 0.0099(13) 0.004(2) 0.0038(18)
C13 0.067(3) 0.0574(15) 0.047(2) 0.0055(15) 0.001(2) 0.0040(18)
C14 0.067(3) 0.0564(15) 0.0342(19) -0.0019(13) 0.0019(19) -0.0076(17)
C15 0.102(4) 0.0501(16) 0.059(3) 0.0150(15) 0.019(2) 0.001(2)
C16 0.090(4) 0.0444(15) 0.070(3) 0.0152(14) 0.026(2) 0.0068(17)
C17 0.081(4) 0.0682(19) 0.041(2) 0.0045(16) 0.005(2) -0.010(2)
C18 0.086(4) 0.091(2) 0.047(3) 0.0040(19) -0.003(2) -0.016(2)
C21 0.078(3) 0.0439(13) 0.0365(19) 0.0016(12) 0.0085(17) 0.0046(15)
C22 0.079(3) 0.0502(14) 0.050(2) 0.0033(13) 0.009(2) 0.0021(16)
C23 0.094(3) 0.0616(16) 0.051(2) 0.0172(15) 0.018(2) 0.0136(19)
C24 0.113(4) 0.0608(16) 0.042(2) 0.0037(15) 0.004(2) 0.021(2)
C25 0.110(4) 0.0579(16) 0.045(2) -0.0129(15) 0.002(2) 0.0020(18)
C26 0.096(3) 0.0514(15) 0.039(2) -0.0018(13) 0.006(2) -0.0072(17)

_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 1.367(6) 2_655 ?
C1 C11 1.475(4) . ?
C1 C21 1.512(4) . ?
C11 C16 1.395(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.379(4) . ?
C14 C17 1.439(6) . ?
C15 C16 1.366(5) . ?
C17 C18 1.167(5) . ?
C21 C22 1.378(4) . ?
C21 C26 1.385(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.366(4) . ?
C25 C26 1.395(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
C1 C1 C11 123.9(4) 2_655 . ?
C1 C1 C21 120.3(4) 2_655 . ?
C11 C1 C21 115.8(3) . . ?
C16 C11 C12 115.8(4) . . ?
C16 C11 C1 121.2(3) . . ?
C12 C11 C1 122.9(3) . . ?
C13 C12 C11 122.9(3) . . ?
C14 C13 C12 119.2(3) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C17 121.5(3) . . ?
C13 C14 C17 119.9(3) . . ?
C16 C15 C14 121.7(3) . . ?
C15 C16 C11 121.8(4) . . ?
C18 C17 C14 177.4(4) . . ?
C22 C21 C26 119.9(3) . . ?
C22 C21 C1 120.6(3) . . ?
C26 C21 C1 119.5(3) . . ?
C21 C22 C23 120.1(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C26 120.9(3) . . ?
C21 C26 C25 119.1(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
C1 C1 C11 C16 -51.7(3) 2_655 . . . ?
C21 C1 C11 C16 125.7(3) . . . . ?
C1 C1 C11 C12 131.1(2) 2_655 . . . ?
C21 C1 C11 C12 -51.6(3) . . . . ?
C16 C11 C12 C13 1.9(4) . . . . ?
C1 C11 C12 C13 179.3(3) . . . . ?
C11 C12 C13 C14 -2.6(5) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
C12 C13 C14 C17 -178.3(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C17 C14 C15 C16 179.3(3) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C12 C11 C16 C15 -0.8(5) . . . . ?
C1 C11 C16 C15 -178.3(3) . . . . ?
C15 C14 C17 C18 -33(10) . . . . ?
C13 C14 C17 C18 148(10) . . . . ?
C1 C1 C21 C22 -51.9(3) 2_655 . . . ?
C11 C1 C21 C22 130.6(3) . . . . ?
C1 C1 C21 C26 130.3(3) 2_655 . . . ?
C11 C1 C21 C26 -47.2(4) . . . . ?
C26 C21 C22 C23 -2.6(5) . . . . ?
C1 C21 C22 C23 179.6(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C22 C21 C26 C25 3.8(5) . . . . ?
C1 C21 C26 C25 -178.4(3) . . . . ?
C24 C25 C26 C21 -3.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.039