# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_ZHAO62CULT
_audit_block_doi                 10.5517/cc112hl6
_database_code_depnum_ccdc_archive 'CCDC 955717'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C36 H26'
_chemical_formula_sum            'C36 H26'
_chemical_formula_weight         458.57
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
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'

_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_angle_alpha                65.023(14)
_cell_angle_beta                 76.245(11)
_cell_angle_gamma                83.655(12)
_cell_formula_units_Z            2
_cell_length_a                   9.2253(12)
_cell_length_b                   12.0172(19)
_cell_length_c                   12.8207(16)
_cell_measurement_reflns_used    3155
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.6293
_cell_measurement_theta_min      4.0547
_cell_volume                     1251.4(3)
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.73283
_exptl_absorpt_correction_type   multi-scan
_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_crystal_F_000             484
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
2 omega   38.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
3 omega  -30.00   18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
4 omega   77.00  126.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
5 omega   29.00  125.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
-       55.0000   38.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
6 omega -130.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -50.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
7 omega -139.00  -78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
8 omega -130.00  -53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
9 omega   38.00  145.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -86.0000  -26.0000 107

#__ type_ start__ end____ width___ exp.time_
10 omega   38.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
11 omega   41.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000 -110.0000 74

#__ type_ start__ end____ width___ exp.time_
12 omega   37.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
13 omega   40.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
14 omega  -83.00  -37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
15 omega   37.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
16 omega  122.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000  175.0000 26

#__ type_ start__ end____ width___ exp.time_
17 omega   37.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
18 omega   38.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
19 omega   37.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
20 omega   40.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
21 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
22 omega   64.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000  175.0000 44

#__ type_ start__ end____ width___ exp.time_
23 omega   90.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
24 omega   88.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   31.0000 60

#__ type_ start__ end____ width___ exp.time_
25 omega   39.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   31.0000 29

#__ type_ start__ end____ width___ exp.time_
26 omega   20.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000  -30.0000 47
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.0707257
_diffrn_orient_matrix_UB_12      0.1208352
_diffrn_orient_matrix_UB_13      -0.0234924
_diffrn_orient_matrix_UB_21      0.0661796
_diffrn_orient_matrix_UB_22      0.0187389
_diffrn_orient_matrix_UB_23      -0.1284384
_diffrn_orient_matrix_UB_31      -0.1418687
_diffrn_orient_matrix_UB_32      0.0710366
_diffrn_orient_matrix_UB_33      -0.0368864
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7446
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.06
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3279
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_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_collection       
;
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_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.040
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0389
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0973
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.60914(15) 0.21657(12) 0.25995(13) 0.0248(3) Uani 1 1 d . . .
C2 C 0.71709(15) 0.19288(11) 0.32141(12) 0.0240(3) Uani 1 1 d . . .
C11 C 0.61772(15) 0.18099(12) 0.15983(13) 0.0260(3) Uani 1 1 d . . .
C12 C 0.54911(17) 0.25475(13) 0.06681(14) 0.0318(3) Uani 1 1 d . . .
H12 H 0.4998 0.3285 0.0667 0.038 Uiso 1 1 calc R . .
C13 C 0.55160(19) 0.22230(15) -0.02536(15) 0.0387(4) Uani 1 1 d . . .
H13 H 0.5048 0.2740 -0.0881 0.046 Uiso 1 1 calc R . .
C14 C 0.6220(2) 0.11482(15) -0.02632(15) 0.0403(4) Uani 1 1 d . . .
H14 H 0.6238 0.0926 -0.0895 0.048 Uiso 1 1 calc R . .
C15 C 0.68979(18) 0.03977(14) 0.06555(15) 0.0378(4) Uani 1 1 d . . .
H15 H 0.7385 -0.0340 0.0651 0.045 Uiso 1 1 calc R . .
C16 C 0.68693(16) 0.07172(13) 0.15792(14) 0.0304(3) Uani 1 1 d . . .
H16 H 0.7325 0.0188 0.2209 0.037 Uiso 1 1 calc R . .
C21 C 0.86855(15) 0.14538(12) 0.28591(13) 0.0243(3) Uani 1 1 d . . .
C22 C 0.95760(16) 0.20585(13) 0.17464(13) 0.0295(3) Uani 1 1 d . . .
H22 H 0.9210 0.2783 0.1193 0.035 Uiso 1 1 calc R . .
C23 C 1.09873(17) 0.16176(14) 0.14368(14) 0.0343(4) Uani 1 1 d . . .
H23 H 1.1583 0.2040 0.0674 0.041 Uiso 1 1 calc R . .
C24 C 1.15342(16) 0.05658(14) 0.22317(14) 0.0331(3) Uani 1 1 d . . .
H24 H 1.2499 0.0258 0.2015 0.040 Uiso 1 1 calc R . .
C25 C 1.06668(17) -0.00402(13) 0.33500(14) 0.0306(3) Uani 1 1 d . . .
H25 H 1.1039 -0.0763 0.3901 0.037 Uiso 1 1 calc R . .
C26 C 0.92643(16) 0.04063(12) 0.36613(13) 0.0277(3) Uani 1 1 d . . .
H26 H 0.8684 -0.0005 0.4433 0.033 Uiso 1 1 calc R . .
C31 C 0.69586(15) 0.21558(12) 0.42998(12) 0.0233(3) Uani 1 1 d . . .
C32 C 0.79167(15) 0.29422(12) 0.43450(13) 0.0251(3) Uani 1 1 d . . .
H32 H 0.8674 0.3350 0.3674 0.030 Uiso 1 1 calc R . .
C33 C 0.77839(17) 0.31403(12) 0.53542(13) 0.0292(3) Uani 1 1 d . . .
H33 H 0.8435 0.3691 0.5369 0.035 Uiso 1 1 calc R . .
C34 C 0.66950(17) 0.25292(13) 0.63431(14) 0.0320(3) Uani 1 1 d . . .
H34 H 0.6607 0.2654 0.7040 0.038 Uiso 1 1 calc R . .
C35 C 0.57397(17) 0.17396(13) 0.63150(14) 0.0327(3) Uani 1 1 d . . .
H35 H 0.4997 0.1321 0.6994 0.039 Uiso 1 1 calc R . .
C36 C 0.58598(15) 0.15543(13) 0.52984(13) 0.0291(3) Uani 1 1 d . . .
H36 H 0.5192 0.1017 0.5282 0.035 Uiso 1 1 calc R . .
C41 C 0.46655(15) 0.28041(12) 0.28970(12) 0.0243(3) Uani 1 1 d . . .
C42 C 0.46014(15) 0.40234(12) 0.27921(12) 0.0253(3) Uani 1 1 d . . .
C43 C 0.32053(16) 0.45470(13) 0.30346(14) 0.0313(3) Uani 1 1 d . . .
H43 H 0.3150 0.5374 0.2951 0.038 Uiso 1 1 calc R . .
C44 C 0.19047(16) 0.39001(14) 0.33914(15) 0.0342(4) Uani 1 1 d . . .
H44 H 0.0970 0.4278 0.3558 0.041 Uiso 1 1 calc R . .
C45 C 0.19622(16) 0.26930(13) 0.35064(14) 0.0332(4) Uani 1 1 d . . .
H45 H 0.1072 0.2238 0.3753 0.040 Uiso 1 1 calc R . .
C46 C 0.33362(15) 0.21646(12) 0.32553(13) 0.0289(3) Uani 1 1 d . . .
H46 H 0.3376 0.1342 0.3329 0.035 Uiso 1 1 calc R . .
C51 C 0.59524(15) 0.47733(12) 0.24509(13) 0.0247(3) Uani 1 1 d . . .
C52 C 0.70895(16) 0.48918(12) 0.14440(13) 0.0281(3) Uani 1 1 d . . .
H52 H 0.6986 0.4496 0.0963 0.034 Uiso 1 1 calc R . .
C53 C 0.83328(17) 0.55716(13) 0.11613(13) 0.0316(3) Uani 1 1 d . . .
H53 H 0.9083 0.5634 0.0488 0.038 Uiso 1 1 calc R . .
C54 C 0.85259(16) 0.61839(13) 0.18494(13) 0.0297(3) Uani 1 1 d . . .
C55 C 0.73917(15) 0.60855(12) 0.28469(13) 0.0269(3) Uani 1 1 d . . .
C56 C 0.61149(15) 0.53751(12) 0.31178(13) 0.0259(3) Uani 1 1 d . . .
H56 H 0.5349 0.5314 0.3782 0.031 Uiso 1 1 calc R . .
C57 C 0.98019(18) 0.68976(15) 0.15814(15) 0.0382(4) Uani 1 1 d . . .
H57 H 1.0571 0.6975 0.0915 0.046 Uiso 1 1 calc R . .
C58 C 0.99329(19) 0.74717(15) 0.22705(16) 0.0424(4) Uani 1 1 d . . .
H58 H 1.0783 0.7959 0.2071 0.051 Uiso 1 1 calc R . .
C59 C 0.88184(19) 0.73505(15) 0.32781(16) 0.0403(4) Uani 1 1 d . . .
H59 H 0.8930 0.7743 0.3760 0.048 Uiso 1 1 calc R . .
C60 C 0.75792(17) 0.66699(13) 0.35628(14) 0.0333(3) Uani 1 1 d . . .
H60 H 0.6837 0.6587 0.4246 0.040 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.347(2) . ?
C1 C11 1.498(2) . ?
C1 C41 1.4999(19) . ?
C2 C21 1.4920(18) . ?
C2 C31 1.493(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.4024(19) . ?
C12 C13 1.387(2) . ?
C13 C14 1.384(2) . ?
C14 C15 1.386(2) . ?
C15 C16 1.385(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.3952(19) . ?
C22 C23 1.383(2) . ?
C23 C24 1.381(2) . ?
C24 C25 1.388(2) . ?
C25 C26 1.380(2) . ?
C31 C32 1.3904(19) . ?
C31 C36 1.397(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.388(2) . ?
C34 C35 1.381(2) . ?
C35 C36 1.390(2) . ?
C41 C42 1.4095(19) . ?
C41 C46 1.3956(19) . ?
C42 C43 1.395(2) . ?
C42 C51 1.4876(19) . ?
C43 C44 1.378(2) . ?
C44 C45 1.391(2) . ?
C45 C46 1.384(2) . ?
C51 C52 1.422(2) . ?
C51 C56 1.373(2) . ?
C52 C53 1.369(2) . ?
C53 C54 1.415(2) . ?
C54 C55 1.417(2) . ?
C54 C57 1.422(2) . ?
C55 C56 1.4192(19) . ?
C55 C60 1.419(2) . ?
C57 C58 1.362(2) . ?
C58 C59 1.411(2) . ?
C59 C60 1.366(2) . ?

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 C2 C21 123.43(13) . . ?
C1 C2 C31 122.36(12) . . ?
C2 C1 C11 124.31(13) . . ?
C2 C1 C41 121.27(13) . . ?
C11 C1 C41 114.42(12) . . ?
C12 C11 C1 119.96(12) . . ?
C12 C11 C16 117.68(14) . . ?
C13 C12 C11 121.22(14) . . ?
C13 C14 C15 119.52(16) . . ?
C14 C13 C12 120.23(15) . . ?
C15 C16 C11 120.98(14) . . ?
C16 C11 C1 122.29(13) . . ?
C16 C15 C14 120.36(15) . . ?
C21 C2 C31 114.19(11) . . ?
C22 C21 C2 121.47(12) . . ?
C22 C21 C26 118.31(13) . . ?
C23 C22 C21 120.79(13) . . ?
C23 C24 C25 119.65(13) . . ?
C24 C23 C22 120.26(15) . . ?
C25 C26 C21 120.92(14) . . ?
C26 C21 C2 120.18(13) . . ?
C26 C25 C24 120.03(13) . . ?
C32 C31 C2 119.54(12) . . ?
C32 C31 C36 118.70(14) . . ?
C32 C33 C34 119.65(14) . . ?
C33 C32 C31 121.04(13) . . ?
C34 C35 C36 120.31(14) . . ?
C35 C34 C33 120.03(14) . . ?
C35 C36 C31 120.26(14) . . ?
C36 C31 C2 121.70(13) . . ?
C41 C42 C51 123.13(12) . . ?
C42 C41 C1 123.33(12) . . ?
C43 C42 C41 118.45(13) . . ?
C43 C42 C51 118.41(12) . . ?
C43 C44 C45 119.87(14) . . ?
C44 C43 C42 121.91(14) . . ?
C45 C46 C41 121.97(13) . . ?
C46 C41 C1 117.81(12) . . ?
C46 C41 C42 118.82(13) . . ?
C46 C45 C44 118.96(14) . . ?
C51 C56 C55 122.08(14) . . ?
C52 C51 C42 121.84(13) . . ?
C52 C53 C54 121.49(14) . . ?
C53 C52 C51 120.60(14) . . ?
C53 C54 C55 118.45(13) . . ?
C53 C54 C57 122.98(15) . . ?
C54 C55 C56 118.81(14) . . ?
C54 C55 C60 119.31(14) . . ?
C55 C54 C57 118.57(15) . . ?
C56 C51 C42 119.60(13) . . ?
C56 C51 C52 118.56(13) . . ?
C57 C58 C59 120.65(15) . . ?
C58 C57 C54 120.71(16) . . ?
C59 C60 C55 120.55(16) . . ?
C60 C55 C56 121.86(14) . . ?
C60 C59 C58 120.18(16) . . ?

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 C2 C21 C22 54.8(2) . . . . ?
C1 C2 C21 C26 -127.51(15) . . . . ?
C1 C2 C31 C32 -121.82(14) . . . . ?
C1 C2 C31 C36 61.14(18) . . . . ?
C1 C11 C12 C13 -178.15(14) . . . . ?
C1 C11 C16 C15 178.33(14) . . . . ?
C1 C41 C42 C43 176.69(13) . . . . ?
C1 C41 C42 C51 -4.2(2) . . . . ?
C1 C41 C46 C45 -177.60(14) . . . . ?
C2 C1 C11 C12 -147.69(14) . . . . ?
C2 C1 C11 C16 35.5(2) . . . . ?
C2 C1 C41 C42 64.52(19) . . . . ?
C2 C1 C41 C46 -117.81(15) . . . . ?
C2 C21 C22 C23 178.95(14) . . . . ?
C2 C21 C26 C25 -179.55(13) . . . . ?
C2 C31 C32 C33 -177.73(12) . . . . ?
C2 C31 C36 C35 176.77(12) . . . . ?
C11 C1 C2 C21 9.8(2) . . . . ?
C11 C1 C2 C31 -171.98(12) . . . . ?
C11 C1 C41 C42 -116.53(15) . . . . ?
C11 C1 C41 C46 61.14(17) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C11 C16 C15 1.4(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C11 -1.0(2) . . . . ?
C16 C11 C12 C13 -1.2(2) . . . . ?
C21 C2 C31 C32 56.59(16) . . . . ?
C21 C2 C31 C36 -120.45(14) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C21 C26 C25 -1.8(2) . . . . ?
C22 C23 C24 C25 -0.8(2) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C25 C26 C21 1.1(2) . . . . ?
C26 C21 C22 C23 1.3(2) . . . . ?
C31 C2 C21 C22 -123.56(15) . . . . ?
C31 C2 C21 C26 54.10(17) . . . . ?
C31 C32 C33 C34 1.1(2) . . . . ?
C32 C31 C36 C35 -0.30(19) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
C33 C34 C35 C36 -0.1(2) . . . . ?
C34 C35 C36 C31 0.7(2) . . . . ?
C36 C31 C32 C33 -0.60(19) . . . . ?
C41 C1 C2 C21 -171.40(12) . . . . ?
C41 C1 C2 C31 6.9(2) . . . . ?
C41 C1 C11 C12 33.39(18) . . . . ?
C41 C1 C11 C16 -143.45(13) . . . . ?
C41 C42 C43 C44 1.2(2) . . . . ?
C41 C42 C51 C52 50.3(2) . . . . ?
C41 C42 C51 C56 -129.94(15) . . . . ?
C42 C41 C46 C45 0.2(2) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C42 C51 C52 C53 -178.92(12) . . . . ?
C42 C51 C56 C55 178.86(12) . . . . ?
C43 C42 C51 C52 -130.55(15) . . . . ?
C43 C42 C51 C56 49.21(19) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C44 C45 C46 C41 0.4(2) . . . . ?
C46 C41 C42 C43 -1.0(2) . . . . ?
C46 C41 C42 C51 178.19(13) . . . . ?
C51 C42 C43 C44 -177.96(15) . . . . ?
C51 C52 C53 C54 -0.5(2) . . . . ?
C52 C51 C56 C55 -1.37(19) . . . . ?
C52 C53 C54 C55 -0.3(2) . . . . ?
C52 C53 C54 C57 -179.97(14) . . . . ?
C53 C54 C55 C56 0.26(19) . . . . ?
C53 C54 C55 C60 178.61(13) . . . . ?
C53 C54 C57 C58 179.84(15) . . . . ?
C54 C55 C56 C51 0.60(19) . . . . ?
C54 C55 C60 C59 1.9(2) . . . . ?
C54 C57 C58 C59 1.3(3) . . . . ?
C55 C54 C57 C58 0.2(2) . . . . ?
C56 C51 C52 C53 1.3(2) . . . . ?
C56 C55 C60 C59 -179.83(13) . . . . ?
C57 C54 C55 C56 179.94(12) . . . . ?
C57 C54 C55 C60 -1.7(2) . . . . ?
C57 C58 C59 C60 -1.1(3) . . . . ?
C58 C59 C60 C55 -0.5(2) . . . . ?
C60 C55 C56 C51 -177.71(13) . . . . ?
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/cc1k2ms1
_database_code_depnum_ccdc_archive 'CCDC 1432503'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24'
_chemical_formula_sum            'C32 H24'
_chemical_formula_weight         408.51

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)/n  '
_symmetry_space_group_name_Hall  '-P 2yn  '

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

_cell_length_a                   9.4248(7)
_cell_length_b                   9.6366(7)
_cell_length_c                   25.0543(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.474(2)
_cell_angle_gamma                90.00
_cell_volume                     2268.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      24.91

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12809
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4044
_reflns_number_gt                2811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0405P)²+0.4716P] 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       ?
_refine_ls_number_reflns         4044
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.15220(17) 0.59405(18) 0.14124(6) 0.0236(4) Uani 1 1 d . . .
C2 C 0.20946(17) 0.72322(18) 0.14579(6) 0.0224(4) Uani 1 1 d . . .
C3 C 0.22089(18) 0.48374(17) 0.10963(7) 0.0248(4) Uani 1 1 d . . .
C4 C 0.24230(17) 0.49785(18) 0.05489(7) 0.0249(4) Uani 1 1 d . . .
C5 C 0.31514(19) 0.39317(19) 0.02994(8) 0.0327(5) Uani 1 1 d . . .
H5 H 0.3325 0.4030 -0.0067 0.039 Uiso 1 1 calc R . .
C6 C 0.3626(2) 0.2755(2) 0.05734(8) 0.0381(5) Uani 1 1 d . . .
H6 H 0.4126 0.2060 0.0395 0.046 Uiso 1 1 calc R . .
C7 C 0.3377(2) 0.2588(2) 0.11027(8) 0.0386(5) Uani 1 1 d . . .
H7 H 0.3687 0.1772 0.1290 0.046 Uiso 1 1 calc R . .
C8 C 0.26719(19) 0.36185(19) 0.13615(7) 0.0334(5) Uani 1 1 d . . .
H8 H 0.2497 0.3497 0.1727 0.040 Uiso 1 1 calc R . .
C9 C 0.18968(18) 0.61995(18) 0.02232(7) 0.0254(4) Uani 1 1 d . . .
C10 C 0.2779(2) 0.68299(19) -0.01261(7) 0.0324(5) Uani 1 1 d . . .
H10 H 0.3710 0.6475 -0.0157 0.039 Uiso 1 1 calc R . .
C11 C 0.2313(2) 0.7972(2) -0.04300(7) 0.0398(5) Uani 1 1 d . . .
H11 H 0.2928 0.8394 -0.0666 0.048 Uiso 1 1 calc R . .
C12 C 0.0966(2) 0.8495(2) -0.03915(8) 0.0404(5) Uani 1 1 d . . .
H12 H 0.0655 0.9283 -0.0596 0.048 Uiso 1 1 calc R . .
C13 C 0.0071(2) 0.7869(2) -0.00540(7) 0.0367(5) Uani 1 1 d . . .
H13 H -0.0863 0.8221 -0.0029 0.044 Uiso 1 1 calc R . .
C14 C 0.05285(19) 0.67237(18) 0.02496(7) 0.0290(4) Uani 1 1 d . . .
H14 H -0.0100 0.6294 0.0478 0.035 Uiso 1 1 calc R . .
C15 C 0.02265(18) 0.54745(17) 0.16722(7) 0.0254(4) Uani 1 1 d . . .
C16 C -0.07052(19) 0.45129(18) 0.14134(7) 0.0308(4) Uani 1 1 d . . .
H16 H -0.0530 0.4192 0.1066 0.037 Uiso 1 1 calc R . .
C17 C -0.1875(2) 0.4024(2) 0.16555(8) 0.0378(5) Uani 1 1 d . . .
H17 H -0.2506 0.3389 0.1469 0.045 Uiso 1 1 calc R . .
C18 C -0.2138(2) 0.4447(2) 0.21642(9) 0.0431(5) Uani 1 1 d . . .
H18 H -0.2935 0.4098 0.2331 0.052 Uiso 1 1 calc R . .
C19 C -0.1218(2) 0.5391(2) 0.24277(8) 0.0416(5) Uani 1 1 d . . .
H19 H -0.1388 0.5689 0.2779 0.050 Uiso 1 1 calc R . .
C20 C -0.0061(2) 0.59006(19) 0.21858(7) 0.0319(4) Uani 1 1 d . . .
H20 H 0.0551 0.6553 0.2372 0.038 Uiso 1 1 calc R . .
C21 C 0.35103(17) 0.75755(17) 0.12629(6) 0.0225(4) Uani 1 1 d . . .
C22 C 0.36550(18) 0.87282(17) 0.09337(7) 0.0262(4) Uani 1 1 d . . .
H22 H 0.2847 0.9289 0.0835 0.031 Uiso 1 1 calc R . .
C23 C 0.49579(19) 0.90669(19) 0.07485(7) 0.0304(4) Uani 1 1 d . . .
H23 H 0.5028 0.9840 0.0517 0.037 Uiso 1 1 calc R . .
C24 C 0.61494(19) 0.8296(2) 0.08971(7) 0.0331(5) Uani 1 1 d . . .
H24 H 0.7042 0.8534 0.0770 0.040 Uiso 1 1 calc R . .
C25 C 0.60384(19) 0.7165(2) 0.12340(8) 0.0369(5) Uani 1 1 d . . .
H25 H 0.6860 0.6636 0.1343 0.044 Uiso 1 1 calc R . .
C26 C 0.47314(18) 0.68066(19) 0.14117(7) 0.0312(4) Uani 1 1 d . . .
H26 H 0.4666 0.6023 0.1639 0.037 Uiso 1 1 calc R . .
C27 C 0.13449(18) 0.84429(17) 0.16813(6) 0.0234(4) Uani 1 1 d . . .
C28 C -0.00620(18) 0.87467(19) 0.15128(7) 0.0275(4) Uani 1 1 d . . .
H28 H -0.0571 0.8152 0.1263 0.033 Uiso 1 1 calc R . .
C29 C -0.0731(2) 0.9906(2) 0.17040(7) 0.0328(5) Uani 1 1 d . . .
H29 H -0.1692 1.0099 0.1584 0.039 Uiso 1 1 calc R . .
C30 C -0.0006(2) 1.07848(19) 0.20690(7) 0.0357(5) Uani 1 1 d . . .
H30 H -0.0466 1.1577 0.2201 0.043 Uiso 1 1 calc R . .
C31 C 0.1391(2) 1.0495(2) 0.22373(7) 0.0354(5) Uani 1 1 d . . .
H31 H 0.1893 1.1089 0.2489 0.042 Uiso 1 1 calc R . .
C32 C 0.20688(19) 0.93455(18) 0.20426(7) 0.0300(4) Uani 1 1 d . . .
H32 H 0.3037 0.9171 0.2157 0.036 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.358(2) . ?
C1 C15 1.497(2) . ?
C1 C3 1.502(2) . ?
C2 C21 1.493(2) . ?
C2 C27 1.495(2) . ?
C3 C8 1.402(2) . ?
C3 C4 1.408(2) . ?
C4 C5 1.395(2) . ?
C4 C9 1.494(2) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.391(2) . ?
C9 C10 1.393(2) . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.397(2) . ?
C15 C16 1.400(2) . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.395(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.391(2) . ?
C27 C32 1.395(2) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 H32 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 C15 124.81(15) . . ?
C2 C1 C3 120.54(15) . . ?
C15 C1 C3 114.63(14) . . ?
C1 C2 C21 122.34(15) . . ?
C1 C2 C27 123.39(15) . . ?
C21 C2 C27 114.21(14) . . ?
C8 C3 C4 118.65(16) . . ?
C8 C3 C1 118.29(15) . . ?
C4 C3 C1 123.06(15) . . ?
C5 C4 C3 118.64(16) . . ?
C5 C4 C9 118.60(15) . . ?
C3 C4 C9 122.76(15) . . ?
C6 C5 C4 121.50(17) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 120.14(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.52(18) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 121.47(17) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C14 C9 C10 118.19(17) . . ?
C14 C9 C4 121.96(15) . . ?
C10 C9 C4 119.84(16) . . ?
C11 C10 C9 120.74(18) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.36(18) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.61(18) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.32(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.76(17) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 117.47(16) . . ?
C20 C15 C1 122.39(16) . . ?
C16 C15 C1 120.04(15) . . ?
C17 C16 C15 121.01(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.80(19) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.88(18) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.71(19) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 121.12(18) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 117.63(16) . . ?
C26 C21 C2 122.31(15) . . ?
C22 C21 C2 120.02(15) . . ?
C23 C22 C21 121.01(16) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.61(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.40(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.16(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.15(17) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 C32 118.18(16) . . ?
C28 C27 C2 121.19(15) . . ?
C32 C27 C2 120.53(15) . . ?
C29 C28 C27 120.87(17) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.41(17) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.18(17) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.60(18) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.75(17) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.035
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ZHAO56CULT
_audit_block_doi                 10.5517/cc1k2mt2
_database_code_depnum_ccdc_archive 'CCDC 1432504'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
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'

_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_angle_alpha                90.00
_cell_angle_beta                 107.472(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4844(14)
_cell_length_b                   9.1722(12)
_cell_length_c                   19.225(3)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.4402
_cell_measurement_theta_min      4.7994
_cell_volume                     2772.7(6)
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.66775
_exptl_absorpt_correction_type   multi-scan
_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_crystal_F_000             1072
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_special_details           ?
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega   39.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
2 omega  -38.00    7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   96.0000  -28.0000 45

#__ type_ start__ end____ width___ exp.time_
3 omega   26.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   77.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
4 omega   73.00  126.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
5 omega -139.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
6 omega   44.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
7 omega   37.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
8 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
9 omega   38.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
10 omega   41.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
11 omega   38.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -96.0000 -137.0000 46

#__ type_ start__ end____ width___ exp.time_
12 omega   42.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
13 omega   88.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
14 omega   41.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
15 omega   40.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000   13.0000 101
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.0949369
_diffrn_orient_matrix_UB_12      -0.0197765
_diffrn_orient_matrix_UB_13      0.0067114
_diffrn_orient_matrix_UB_21      -0.0183408
_diffrn_orient_matrix_UB_22      -0.155774
_diffrn_orient_matrix_UB_23      -0.0300068
_diffrn_orient_matrix_UB_31      -0.0163388
_diffrn_orient_matrix_UB_32      0.0581636
_diffrn_orient_matrix_UB_33      -0.0782835
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9173
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.82
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3509
_reflns_number_total             4859
_reflns_threshold_expression     >2sigma(I)
_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_collection       
;
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_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0387
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0872
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
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 0.30618(8) 0.46211(16) 0.47123(7) 0.0265(3) Uani 1 1 d . . .
C2 C 0.33854(8) 0.42083(16) 0.54174(7) 0.0268(3) Uani 1 1 d . . .
C11 C 0.31938(8) 0.37287(16) 0.41055(7) 0.0265(3) Uani 1 1 d . . .
C12 C 0.35875(8) 0.43458(17) 0.36281(7) 0.0307(3) Uani 1 1 d . . .
H12 H 0.3783 0.5325 0.3699 0.037 Uiso 1 1 calc R . .
C13 C 0.36981(9) 0.35465(19) 0.30499(8) 0.0351(4) Uani 1 1 d . . .
H13 H 0.3973 0.3977 0.2732 0.042 Uiso 1 1 calc R . .
C14 C 0.34101(9) 0.21315(18) 0.29366(8) 0.0360(4) Uani 1 1 d . . .
H14 H 0.3479 0.1589 0.2537 0.043 Uiso 1 1 calc R . .
C15 C 0.30193(9) 0.15022(18) 0.34091(8) 0.0351(3) Uani 1 1 d . . .
H15 H 0.2823 0.0524 0.3334 0.042 Uiso 1 1 calc R . .
C16 C 0.29133(9) 0.22907(16) 0.39890(7) 0.0295(3) Uani 1 1 d . . .
H16 H 0.2647 0.1848 0.4310 0.035 Uiso 1 1 calc R . .
C21 C 0.38963(9) 0.28477(16) 0.56324(7) 0.0279(3) Uani 1 1 d . . .
C22 C 0.46497(9) 0.26045(18) 0.54595(8) 0.0349(3) Uani 1 1 d . . .
H22 H 0.4852 0.3321 0.5195 0.042 Uiso 1 1 calc R . .
C23 C 0.51034(10) 0.1327(2) 0.56702(8) 0.0411(4) Uani 1 1 d . . .
H23 H 0.5621 0.1182 0.5559 0.049 Uiso 1 1 calc R . .
C24 C 0.48081(10) 0.02596(19) 0.60426(8) 0.0415(4) Uani 1 1 d . . .
H24 H 0.5111 -0.0630 0.6171 0.050 Uiso 1 1 calc R . .
C25 C 0.40690(10) 0.04965(18) 0.62255(8) 0.0379(4) Uani 1 1 d . . .
H25 H 0.3864 -0.0231 0.6482 0.046 Uiso 1 1 calc R . .
C26 C 0.36263(9) 0.17961(16) 0.60349(7) 0.0313(3) Uani 1 1 d . . .
H26 H 0.3133 0.1969 0.6181 0.038 Uiso 1 1 calc R . .
C31 C 0.32991(9) 0.50621(16) 0.60547(7) 0.0286(3) Uani 1 1 d . . .
C32 C 0.40310(9) 0.56465(17) 0.65413(8) 0.0342(3) Uani 1 1 d . . .
H32 H 0.4563 0.5506 0.6455 0.041 Uiso 1 1 calc R . .
C33 C 0.39986(10) 0.64281(18) 0.71480(8) 0.0387(4) Uani 1 1 d . . .
H33 H 0.4503 0.6832 0.7469 0.046 Uiso 1 1 calc R . .
C34 C 0.32281(11) 0.66186(18) 0.72840(8) 0.0414(4) Uani 1 1 d . . .
H34 H 0.3202 0.7150 0.7701 0.050 Uiso 1 1 calc R . .
C35 C 0.24929(11) 0.60317(19) 0.68108(9) 0.0418(4) Uani 1 1 d . . .
H35 H 0.1964 0.6156 0.6906 0.050 Uiso 1 1 calc R . .
C36 C 0.25273(9) 0.52634(17) 0.61990(8) 0.0346(3) Uani 1 1 d . . .
H36 H 0.2020 0.4871 0.5876 0.042 Uiso 1 1 calc R . .
C41 C 0.25945(9) 0.60248(16) 0.44837(7) 0.0273(3) Uani 1 1 d . . .
C42 C 0.29339(9) 0.73175(16) 0.48344(8) 0.0325(3) Uani 1 1 d . . .
H42 H 0.3454 0.7286 0.5220 0.039 Uiso 1 1 calc R . .
C43 C 0.25335(10) 0.86390(18) 0.46360(8) 0.0397(4) Uani 1 1 d . . .
H43 H 0.2773 0.9502 0.4888 0.048 Uiso 1 1 calc R . .
C44 C 0.17823(11) 0.87086(18) 0.40693(9) 0.0438(4) Uani 1 1 d . . .
H44 H 0.1504 0.9617 0.3931 0.053 Uiso 1 1 calc R . .
C45 C 0.14388(10) 0.74430(17) 0.37040(8) 0.0384(4) Uani 1 1 d . . .
H45 H 0.0924 0.7495 0.3314 0.046 Uiso 1 1 calc R . .
C46 C 0.18336(9) 0.60948(17) 0.38976(7) 0.0295(3) Uani 1 1 d . . .
C51 C 0.14136(8) 0.47694(16) 0.34925(7) 0.0294(3) Uani 1 1 d . . .
C52 C 0.09557(8) 0.38299(17) 0.38155(7) 0.0297(3) Uani 1 1 d . . .
C53 C 0.08129(9) 0.41558(17) 0.44960(8) 0.0340(3) Uani 1 1 d . . .
H53 H 0.1042 0.5026 0.4747 0.041 Uiso 1 1 calc R . .
C54 C 0.03546(10) 0.32445(19) 0.47920(9) 0.0395(4) Uani 1 1 d . . .
H54 H 0.0259 0.3498 0.5240 0.047 Uiso 1 1 calc R . .
C55 C 0.00181(10) 0.19238(19) 0.44414(9) 0.0416(4) Uani 1 1 d . . .
H55 H -0.0290 0.1287 0.4659 0.050 Uiso 1 1 calc R . .
C56 C 0.01359(9) 0.15700(18) 0.37949(9) 0.0383(4) Uani 1 1 d . . .
H56 H -0.0091 0.0681 0.3564 0.046 Uiso 1 1 calc R . .
C57 C 0.05946(9) 0.25082(17) 0.34530(8) 0.0322(3) Uani 1 1 d . . .
C58 C 0.06871(9) 0.21851(17) 0.27725(8) 0.0342(3) Uani 1 1 d . . .
H58 H 0.0471 0.1289 0.2543 0.041 Uiso 1 1 calc R . .
C59 C 0.10882(9) 0.31456(17) 0.24222(8) 0.0325(3) Uani 1 1 d . . .
C60 C 0.11443(10) 0.28550(19) 0.17085(8) 0.0390(4) Uani 1 1 d . . .
H60 H 0.0913 0.1974 0.1471 0.047 Uiso 1 1 calc R . .
C61 C 0.15212(10) 0.3809(2) 0.13617(8) 0.0416(4) Uani 1 1 d . . .
H61 H 0.1541 0.3601 0.0883 0.050 Uiso 1 1 calc R . .
C62 C 0.18842(9) 0.5112(2) 0.17135(8) 0.0396(4) Uani 1 1 d . . .
H62 H 0.2148 0.5776 0.1470 0.048 Uiso 1 1 calc R . .
C63 C 0.18582(9) 0.54209(18) 0.24003(8) 0.0345(3) Uani 1 1 d . . .
H63 H 0.2115 0.6293 0.2630 0.041 Uiso 1 1 calc R . .
C64 C 0.14552(8) 0.44680(17) 0.27825(8) 0.0304(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3532(19) . ?
C1 C11 1.4935(19) . ?
C1 C41 1.497(2) . ?
C2 C21 1.493(2) . ?
C2 C31 1.4965(19) . ?
C11 C12 1.3936(19) . ?
C11 C16 1.393(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.377(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.383(2) . ?
C21 C22 1.397(2) . ?
C21 C26 1.391(2) . ?
C22 C23 1.383(2) . ?
C23 C24 1.385(2) . ?
C24 C25 1.383(2) . ?
C25 C26 1.388(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.393(2) . ?
C32 C33 1.384(2) . ?
C33 C34 1.383(2) . ?
C34 C35 1.387(2) . ?
C35 C36 1.387(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.4137(19) . ?
C42 C43 1.378(2) . ?
C43 C44 1.384(2) . ?
C44 C45 1.387(2) . ?
C45 C46 1.395(2) . ?
C46 C51 1.497(2) . ?
C51 C52 1.407(2) . ?
C51 C64 1.4142(19) . ?
C52 C53 1.4288(19) . ?
C52 C57 1.435(2) . ?
C53 C54 1.361(2) . ?
C54 C55 1.416(2) . ?
C55 C56 1.354(2) . ?
C56 C57 1.429(2) . ?
C57 C58 1.394(2) . ?
C58 C59 1.391(2) . ?
C59 C60 1.428(2) . ?
C59 C64 1.437(2) . ?
C60 C61 1.358(2) . ?
C61 C62 1.414(2) . ?
C62 C63 1.364(2) . ?
C63 C64 1.428(2) . ?

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 C2 C21 122.09(13) . . ?
C1 C2 C31 124.61(13) . . ?
C2 C1 C11 121.53(13) . . ?
C2 C1 C41 123.23(13) . . ?
C11 C1 C41 115.14(11) . . ?
C12 C11 C1 119.85(13) . . ?
C13 C12 C11 120.79(15) . . ?
C13 C14 C15 119.64(14) . . ?
C14 C13 C12 120.17(14) . . ?
C15 C16 C11 120.56(14) . . ?
C16 C11 C1 121.69(12) . . ?
C16 C11 C12 118.44(13) . . ?
C16 C15 C14 120.40(15) . . ?
C21 C2 C31 113.28(11) . . ?
C22 C21 C2 122.38(13) . . ?
C22 C23 C24 120.48(15) . . ?
C23 C22 C21 120.45(15) . . ?
C24 C25 C26 120.07(15) . . ?
C25 C24 C23 119.58(15) . . ?
C25 C26 C21 120.79(14) . . ?
C26 C21 C2 119.06(12) . . ?
C26 C21 C22 118.53(14) . . ?
C32 C31 C2 118.36(13) . . ?
C32 C31 C36 118.29(13) . . ?
C33 C32 C31 121.37(14) . . ?
C33 C34 C35 119.89(14) . . ?
C34 C33 C32 119.67(15) . . ?
C35 C36 C31 120.56(15) . . ?
C36 C31 C2 123.32(13) . . ?
C36 C35 C34 120.22(15) . . ?
C41 C46 C51 122.61(13) . . ?
C42 C41 C1 119.51(12) . . ?
C42 C41 C46 118.53(14) . . ?
C42 C43 C44 119.97(15) . . ?
C43 C42 C41 121.63(14) . . ?
C43 C44 C45 119.54(15) . . ?
C44 C45 C46 121.34(14) . . ?
C45 C46 C41 118.96(14) . . ?
C45 C46 C51 118.39(13) . . ?
C46 C41 C1 121.89(13) . . ?
C51 C52 C53 122.26(14) . . ?
C51 C52 C57 120.15(13) . . ?
C51 C64 C59 119.66(13) . . ?
C51 C64 C63 122.81(14) . . ?
C52 C51 C46 119.57(13) . . ?
C52 C51 C64 119.61(13) . . ?
C53 C52 C57 117.57(13) . . ?
C53 C54 C55 120.91(15) . . ?
C54 C53 C52 121.29(15) . . ?
C55 C56 C57 121.29(15) . . ?
C56 C55 C54 119.90(15) . . ?
C56 C57 C52 119.00(14) . . ?
C58 C57 C52 119.28(14) . . ?
C58 C57 C56 121.72(14) . . ?
C58 C59 C60 121.63(15) . . ?
C58 C59 C64 119.59(13) . . ?
C59 C58 C57 121.45(14) . . ?
C60 C59 C64 118.78(14) . . ?
C60 C61 C62 119.98(15) . . ?
C61 C60 C59 121.51(16) . . ?
C62 C63 C64 121.72(15) . . ?
C63 C62 C61 120.46(16) . . ?
C63 C64 C59 117.53(13) . . ?
C64 C51 C46 120.81(13) . . ?

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 C2 C21 C22 59.1(2) . . . . ?
C1 C2 C21 C26 -122.48(15) . . . . ?
C1 C2 C31 C32 -114.18(16) . . . . ?
C1 C2 C31 C36 67.9(2) . . . . ?
C1 C11 C12 C13 -178.44(13) . . . . ?
C1 C11 C16 C15 177.93(13) . . . . ?
C1 C41 C42 C43 179.03(14) . . . . ?
C1 C41 C46 C45 -178.79(13) . . . . ?
C1 C41 C46 C51 3.6(2) . . . . ?
C2 C1 C11 C12 -121.99(15) . . . . ?
C2 C1 C11 C16 59.65(18) . . . . ?
C2 C1 C41 C42 46.98(19) . . . . ?
C2 C1 C41 C46 -135.93(14) . . . . ?
C2 C21 C22 C23 179.95(14) . . . . ?
C2 C21 C26 C25 177.95(13) . . . . ?
C2 C31 C32 C33 -178.99(14) . . . . ?
C2 C31 C36 C35 178.14(14) . . . . ?
C11 C1 C2 C21 0.4(2) . . . . ?
C11 C1 C2 C31 178.36(13) . . . . ?
C11 C1 C41 C42 -129.63(14) . . . . ?
C11 C1 C41 C46 47.46(18) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C11 C16 C15 -0.44(19) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C14 C15 C16 C11 0.3(2) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C21 C2 C31 C32 63.96(17) . . . . ?
C21 C2 C31 C36 -113.93(16) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C22 C21 C26 C25 -3.6(2) . . . . ?
C22 C23 C24 C25 -2.2(2) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C25 C26 C21 2.8(2) . . . . ?
C26 C21 C22 C23 1.6(2) . . . . ?
C31 C2 C21 C22 -119.06(14) . . . . ?
C31 C2 C21 C26 59.33(17) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C32 C31 C36 C35 0.2(2) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C36 C31 C32 C33 -1.0(2) . . . . ?
C41 C1 C2 C21 -176.03(13) . . . . ?
C41 C1 C2 C31 2.0(2) . . . . ?
C41 C1 C11 C12 54.68(16) . . . . ?
C41 C1 C11 C16 -123.67(14) . . . . ?
C41 C42 C43 C44 -0.9(2) . . . . ?
C41 C46 C51 C52 75.75(18) . . . . ?
C41 C46 C51 C64 -105.71(16) . . . . ?
C42 C41 C46 C45 -1.7(2) . . . . ?
C42 C41 C46 C51 -179.24(13) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C44 C45 C46 C41 0.7(2) . . . . ?
C44 C45 C46 C51 178.34(15) . . . . ?
C45 C46 C51 C52 -101.84(16) . . . . ?
C45 C46 C51 C64 76.70(18) . . . . ?
C46 C41 C42 C43 1.8(2) . . . . ?
C46 C51 C52 C53 5.4(2) . . . . ?
C46 C51 C52 C57 -176.12(12) . . . . ?
C46 C51 C64 C59 176.46(12) . . . . ?
C46 C51 C64 C63 -2.9(2) . . . . ?
C51 C52 C53 C54 178.76(14) . . . . ?
C51 C52 C57 C56 179.71(13) . . . . ?
C51 C52 C57 C58 -1.4(2) . . . . ?
C52 C51 C64 C59 -5.00(19) . . . . ?
C52 C51 C64 C63 175.66(13) . . . . ?
C52 C53 C54 C55 1.3(2) . . . . ?
C52 C57 C58 C59 -2.9(2) . . . . ?
C53 C52 C57 C56 -1.78(19) . . . . ?
C53 C52 C57 C58 177.11(13) . . . . ?
C53 C54 C55 C56 -1.4(2) . . . . ?
C54 C55 C56 C57 -0.2(2) . . . . ?
C55 C56 C57 C52 1.7(2) . . . . ?
C55 C56 C57 C58 -177.11(14) . . . . ?
C56 C57 C58 C59 175.94(14) . . . . ?
C57 C52 C53 C54 0.3(2) . . . . ?
C57 C58 C59 C60 -176.61(13) . . . . ?
C57 C58 C59 C64 3.2(2) . . . . ?
C58 C59 C60 C61 178.64(15) . . . . ?
C58 C59 C64 C51 0.8(2) . . . . ?
C58 C59 C64 C63 -179.85(13) . . . . ?
C59 C60 C61 C62 1.3(2) . . . . ?
C60 C59 C64 C51 -179.39(13) . . . . ?
C60 C59 C64 C63 -0.02(19) . . . . ?
C60 C61 C62 C63 -0.1(2) . . . . ?
C61 C62 C63 C64 -1.1(2) . . . . ?
C62 C63 C64 C51 -179.48(14) . . . . ?
C62 C63 C64 C59 1.2(2) . . . . ?
C64 C51 C52 C53 -173.12(13) . . . . ?
C64 C51 C52 C57 5.3(2) . . . . ?
C64 C59 C60 C61 -1.2(2) . . . . ?
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_zhao60cult
_audit_block_doi                 10.5517/cc1k2mv3
_database_code_depnum_ccdc_archive 'CCDC 1432505'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62

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   P2(1)/n

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

_cell_length_a                   11.3717(2)
_cell_length_b                   15.9519(3)
_cell_length_c                   15.1309(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.429(2)
_cell_angle_gamma                90.00
_cell_volume                     2739.83(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5775
_cell_measurement_theta_min      9.59
_cell_measurement_theta_max      71.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_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            9542
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         9.60
_diffrn_reflns_theta_max         67.50
_reflns_number_total             4830
_reflns_number_gt                3866
_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 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)+(0.0650P)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       ?
_refine_ls_number_reflns         4830
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.08331(10) 0.62471(7) 0.24229(7) 0.0322(2) Uani 1 1 d . . .
C2 C 0.17475(9) 0.57284(7) 0.23083(7) 0.0317(2) Uani 1 1 d . . .
C11 C 0.04750(10) 0.64531(9) 0.33399(7) 0.0382(3) Uani 1 1 d . . .
C12 C 0.06211(14) 0.72653(10) 0.36554(10) 0.0538(4) Uani 1 1 d . . .
H12A H 0.0946 0.7683 0.3295 0.065 Uiso 1 1 calc R . .
C13 C 0.02890(19) 0.74679(14) 0.45066(12) 0.0783(6) Uani 1 1 d . . .
H13A H 0.0404 0.8020 0.4731 0.094 Uiso 1 1 calc R . .
C14 C -0.02084(19) 0.68583(17) 0.50176(10) 0.0843(7) Uani 1 1 d . . .
H14A H -0.0434 0.6995 0.5595 0.101 Uiso 1 1 calc R . .
C15 C -0.03785(15) 0.60639(15) 0.47024(10) 0.0697(5) Uani 1 1 d . . .
H15A H -0.0735 0.5654 0.5055 0.084 Uiso 1 1 calc R . .
C16 C -0.00299(12) 0.58535(11) 0.38628(8) 0.0477(3) Uani 1 1 d . . .
H16A H -0.0139 0.5298 0.3648 0.057 Uiso 1 1 calc R . .
C21 C 0.24150(9) 0.53142(8) 0.30706(7) 0.0329(2) Uani 1 1 d . . .
C22 C 0.25685(11) 0.44491(8) 0.30417(9) 0.0403(3) Uani 1 1 d . . .
H22A H 0.2279 0.4144 0.2535 0.048 Uiso 1 1 calc R . .
C23 C 0.31435(13) 0.40275(9) 0.37497(11) 0.0525(3) Uani 1 1 d . . .
H23A H 0.3233 0.3436 0.3730 0.063 Uiso 1 1 calc R . .
C24 C 0.35840(12) 0.44747(11) 0.44826(9) 0.0552(4) Uani 1 1 d . . .
H24A H 0.3966 0.4189 0.4970 0.066 Uiso 1 1 calc R . .
C25 C 0.34672(12) 0.53358(11) 0.45022(9) 0.0509(3) Uani 1 1 d . . .
H25A H 0.3781 0.5643 0.5000 0.061 Uiso 1 1 calc R . .
C26 C 0.28971(11) 0.57510(9) 0.38019(8) 0.0412(3) Uani 1 1 d . . .
H26A H 0.2832 0.6344 0.3819 0.049 Uiso 1 1 calc R . .
C31 C 0.00748(10) 0.66562(7) 0.17061(7) 0.0319(2) Uani 1 1 d . . .
C32 C -0.11239(11) 0.67422(8) 0.18364(7) 0.0360(3) Uani 1 1 d . . .
H32A H -0.1422 0.6535 0.2368 0.043 Uiso 1 1 calc R . .
C33 C -0.18910(11) 0.71207(8) 0.12142(8) 0.0400(3) Uani 1 1 d . . .
H33A H -0.2704 0.7166 0.1318 0.048 Uiso 1 1 calc R . .
C34 C -0.14700(12) 0.74325(8) 0.04419(8) 0.0426(3) Uani 1 1 d . . .
H34A H -0.1991 0.7698 0.0015 0.051 Uiso 1 1 calc R . .
C35 C -0.02836(12) 0.73557(8) 0.02935(8) 0.0410(3) Uani 1 1 d . . .
H35A H 0.0007 0.7568 -0.0238 0.049 Uiso 1 1 calc R . .
C36 C 0.04830(10) 0.69704(7) 0.09156(8) 0.0356(2) Uani 1 1 d . . .
H36A H 0.1293 0.6919 0.0804 0.043 Uiso 1 1 calc R . .
C41 C 0.21196(10) 0.54707(7) 0.14128(7) 0.0307(2) Uani 1 1 d . . .
C42 C 0.13566(10) 0.50314(7) 0.08317(8) 0.0349(2) Uani 1 1 d . . .
H42A H 0.0586 0.4904 0.1002 0.042 Uiso 1 1 calc R . .
C43 C 0.16940(11) 0.47741(8) 0.00064(8) 0.0376(3) Uani 1 1 d . . .
H43A H 0.1167 0.4459 -0.0374 0.045 Uiso 1 1 calc R . .
C44 C 0.28021(12) 0.49796(8) -0.02585(8) 0.0397(3) Uani 1 1 d . . .
H44A H 0.3028 0.4831 -0.0832 0.048 Uiso 1 1 calc R . .
C45 C 0.35797(10) 0.54051(8) 0.03241(8) 0.0368(3) Uani 1 1 d . . .
H45A H 0.4342 0.5543 0.0143 0.044 Uiso 1 1 calc R . .
C46 C 0.32690(10) 0.56355(7) 0.11703(7) 0.0312(2) Uani 1 1 d . . .
C47 C 0.41884(10) 0.60161(7) 0.17968(7) 0.0325(2) Uani 1 1 d . . .
C48 C 0.41942(10) 0.68465(8) 0.19813(7) 0.0345(2) Uani 1 1 d . . .
H48A H 0.3584 0.7189 0.1722 0.041 Uiso 1 1 calc R . .
C49 C 0.50947(10) 0.72268(8) 0.25567(8) 0.0354(3) Uani 1 1 d . . .
C50 C 0.51210(12) 0.81026(8) 0.26911(9) 0.0442(3) Uani 1 1 d . . .
H50A H 0.4527 0.8444 0.2406 0.053 Uiso 1 1 calc R . .
C51 C 0.59913(13) 0.84679(9) 0.32264(10) 0.0494(3) Uani 1 1 d . . .
H51A H 0.6002 0.9059 0.3307 0.059 Uiso 1 1 calc R . .
C52 C 0.68627(12) 0.79703(9) 0.36544(9) 0.0469(3) Uani 1 1 d . . .
H52A H 0.7459 0.8223 0.4032 0.056 Uiso 1 1 calc R . .
C53 C 0.68604(11) 0.71185(9) 0.35303(8) 0.0408(3) Uani 1 1 d . . .
H53A H 0.7456 0.6788 0.3827 0.049 Uiso 1 1 calc R . .
C54 C 0.59893(10) 0.67231(8) 0.29703(7) 0.0349(3) Uani 1 1 d . . .
C55 C 0.59862(10) 0.58292(8) 0.27929(7) 0.0339(2) Uani 1 1 d . . .
C56 C 0.68424(10) 0.52855(9) 0.31858(8) 0.0407(3) Uani 1 1 d . . .
H56A H 0.7445 0.5511 0.3578 0.049 Uiso 1 1 calc R . .
C57 C 0.68314(12) 0.44431(9) 0.30204(9) 0.0452(3) Uani 1 1 d . . .
H57A H 0.7420 0.4092 0.3297 0.054 Uiso 1 1 calc R . .
C58 C 0.59547(12) 0.40986(8) 0.24443(9) 0.0437(3) Uani 1 1 d . . .
H58A H 0.5945 0.3513 0.2330 0.052 Uiso 1 1 calc R . .
C59 C 0.51084(10) 0.46069(8) 0.20439(8) 0.0373(3) Uani 1 1 d . . .
H59A H 0.4517 0.4367 0.1652 0.045 Uiso 1 1 calc R . .
C60 C 0.50993(10) 0.54796(8) 0.22025(7) 0.0328(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3482(17) . ?
C1 C31 1.4946(15) . ?
C1 C11 1.5056(15) . ?
C2 C21 1.4962(15) . ?
C2 C41 1.5007(15) . ?
C11 C16 1.387(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.384(3) . ?
C14 C15 1.364(3) . ?
C15 C16 1.3942(19) . ?
C21 C26 1.3921(17) . ?
C21 C22 1.3921(18) . ?
C22 C23 1.3941(19) . ?
C23 C24 1.387(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.3783(19) . ?
C31 C32 1.3957(17) . ?
C31 C36 1.4014(16) . ?
C32 C33 1.3833(17) . ?
C33 C34 1.3816(18) . ?
C34 C35 1.3863(19) . ?
C35 C36 1.3877(18) . ?
C41 C42 1.3877(16) . ?
C41 C46 1.4034(16) . ?
C42 C43 1.3902(17) . ?
C43 C44 1.3843(19) . ?
C44 C45 1.3879(18) . ?
C45 C46 1.3978(16) . ?
C46 C47 1.4972(15) . ?
C47 C48 1.3536(17) . ?
C47 C60 1.4514(16) . ?
C48 C49 1.4380(16) . ?
C49 C50 1.4119(18) . ?
C49 C54 1.4128(17) . ?
C50 C51 1.371(2) . ?
C51 C52 1.398(2) . ?
C52 C53 1.372(2) . ?
C53 C54 1.4131(17) . ?
C54 C55 1.4510(17) . ?
C55 C56 1.4086(17) . ?
C55 C60 1.4207(16) . ?
C56 C57 1.367(2) . ?
C57 C58 1.397(2) . ?
C58 C59 1.3715(18) . ?
C59 C60 1.4127(17) . ?

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 C31 126.20(10) . . ?
C2 C1 C11 120.38(10) . . ?
C31 C1 C11 113.42(9) . . ?
C1 C2 C21 122.11(10) . . ?
C1 C2 C41 123.06(10) . . ?
C21 C2 C41 114.69(9) . . ?
C16 C11 C12 119.53(12) . . ?
C16 C11 C1 121.27(12) . . ?
C12 C11 C1 119.17(13) . . ?
C11 C12 C13 119.88(18) . . ?
C14 C13 C12 119.54(18) . . ?
C15 C14 C13 120.77(15) . . ?
C14 C15 C16 120.02(19) . . ?
C11 C16 C15 120.24(16) . . ?
C26 C21 C22 118.49(11) . . ?
C26 C21 C2 123.32(11) . . ?
C22 C21 C2 118.19(10) . . ?
C21 C22 C23 120.53(12) . . ?
C24 C23 C22 119.78(13) . . ?
C25 C24 C23 119.90(12) . . ?
C26 C25 C24 120.20(13) . . ?
C25 C26 C21 121.02(13) . . ?
C32 C31 C36 117.49(10) . . ?
C32 C31 C1 117.80(10) . . ?
C36 C31 C1 124.70(10) . . ?
C33 C32 C31 121.89(11) . . ?
C34 C33 C32 119.76(11) . . ?
C33 C34 C35 119.67(11) . . ?
C34 C35 C36 120.48(11) . . ?
C35 C36 C31 120.71(11) . . ?
C42 C41 C46 119.06(10) . . ?
C42 C41 C2 120.73(10) . . ?
C46 C41 C2 120.14(10) . . ?
C41 C42 C43 121.51(11) . . ?
C44 C43 C42 119.68(11) . . ?
C43 C44 C45 119.23(11) . . ?
C44 C45 C46 121.61(11) . . ?
C45 C46 C41 118.73(10) . . ?
C45 C46 C47 118.78(10) . . ?
C41 C46 C47 122.44(10) . . ?
C48 C47 C60 119.69(11) . . ?
C48 C47 C46 121.47(10) . . ?
C60 C47 C46 118.84(10) . . ?
C47 C48 C49 122.15(11) . . ?
C50 C49 C54 119.37(11) . . ?
C50 C49 C48 120.85(11) . . ?
C54 C49 C48 119.74(11) . . ?
C51 C50 C49 120.94(13) . . ?
C50 C51 C52 119.93(13) . . ?
C53 C52 C51 120.24(12) . . ?
C52 C53 C54 121.32(13) . . ?
C49 C54 C53 118.18(11) . . ?
C49 C54 C55 118.90(11) . . ?
C53 C54 C55 122.92(11) . . ?
C56 C55 C60 118.06(11) . . ?
C56 C55 C54 122.21(11) . . ?
C60 C55 C54 119.72(11) . . ?
C57 C56 C55 121.97(12) . . ?
C56 C57 C58 119.96(12) . . ?
C59 C58 C57 119.91(12) . . ?
C58 C59 C60 121.31(11) . . ?
C59 C60 C55 118.78(11) . . ?
C59 C60 C47 121.44(10) . . ?
C55 C60 C47 119.76(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 C1 C2 C21 -176.74(10) . . . . ?
C11 C1 C2 C21 2.15(17) . . . . ?
C31 C1 C2 C41 -1.39(18) . . . . ?
C11 C1 C2 C41 177.50(11) . . . . ?
C2 C1 C11 C16 -69.05(15) . . . . ?
C31 C1 C11 C16 109.98(12) . . . . ?
C2 C1 C11 C12 112.94(14) . . . . ?
C31 C1 C11 C12 -68.04(14) . . . . ?
C16 C11 C12 C13 1.8(2) . . . . ?
C1 C11 C12 C13 179.81(13) . . . . ?
C11 C12 C13 C14 -1.5(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C12 C11 C16 C15 -0.56(19) . . . . ?
C1 C11 C16 C15 -178.57(12) . . . . ?
C14 C15 C16 C11 -0.9(2) . . . . ?
C1 C2 C21 C26 -52.45(16) . . . . ?
C41 C2 C21 C26 131.83(12) . . . . ?
C1 C2 C21 C22 128.10(12) . . . . ?
C41 C2 C21 C22 -47.62(14) . . . . ?
C26 C21 C22 C23 3.03(18) . . . . ?
C2 C21 C22 C23 -177.49(11) . . . . ?
C21 C22 C23 C24 -1.1(2) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C23 C24 C25 C26 1.1(2) . . . . ?
C24 C25 C26 C21 0.9(2) . . . . ?
C22 C21 C26 C25 -2.97(18) . . . . ?
C2 C21 C26 C25 177.58(11) . . . . ?
C2 C1 C31 C32 143.04(12) . . . . ?
C11 C1 C31 C32 -35.92(14) . . . . ?
C2 C1 C31 C36 -37.85(18) . . . . ?
C11 C1 C31 C36 143.19(12) . . . . ?
C36 C31 C32 C33 0.10(17) . . . . ?
C1 C31 C32 C33 179.28(11) . . . . ?
C31 C32 C33 C34 -0.60(19) . . . . ?
C32 C33 C34 C35 0.6(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 C35 C36 C31 -0.34(19) . . . . ?
C32 C31 C36 C35 0.37(17) . . . . ?
C1 C31 C36 C35 -178.75(11) . . . . ?
C1 C2 C41 C42 -61.38(16) . . . . ?
C21 C2 C41 C42 114.29(12) . . . . ?
C1 C2 C41 C46 121.83(12) . . . . ?
C21 C2 C41 C46 -62.49(14) . . . . ?
C46 C41 C42 C43 -1.96(17) . . . . ?
C2 C41 C42 C43 -178.78(11) . . . . ?
C41 C42 C43 C44 -1.97(18) . . . . ?
C42 C43 C44 C45 3.12(18) . . . . ?
C43 C44 C45 C46 -0.37(18) . . . . ?
C44 C45 C46 C41 -3.53(17) . . . . ?
C44 C45 C46 C47 173.96(11) . . . . ?
C42 C41 C46 C45 4.63(16) . . . . ?
C2 C41 C46 C45 -178.53(10) . . . . ?
C42 C41 C46 C47 -172.76(10) . . . . ?
C2 C41 C46 C47 4.07(16) . . . . ?
C45 C46 C47 C48 105.24(13) . . . . ?
C41 C46 C47 C48 -77.36(15) . . . . ?
C45 C46 C47 C60 -73.89(14) . . . . ?
C41 C46 C47 C60 103.50(13) . . . . ?
C60 C47 C48 C49 1.39(17) . . . . ?
C46 C47 C48 C49 -177.74(10) . . . . ?
C47 C48 C49 C50 175.82(11) . . . . ?
C47 C48 C49 C54 -1.99(17) . . . . ?
C54 C49 C50 C51 -0.96(19) . . . . ?
C48 C49 C50 C51 -178.78(12) . . . . ?
C49 C50 C51 C52 -0.6(2) . . . . ?
C50 C51 C52 C53 1.0(2) . . . . ?
C51 C52 C53 C54 0.2(2) . . . . ?
C50 C49 C54 C53 2.07(16) . . . . ?
C48 C49 C54 C53 179.91(10) . . . . ?
C50 C49 C54 C55 -176.99(11) . . . . ?
C48 C49 C54 C55 0.85(16) . . . . ?
C52 C53 C54 C49 -1.72(17) . . . . ?
C52 C53 C54 C55 177.30(11) . . . . ?
C49 C54 C55 C56 -179.46(10) . . . . ?
C53 C54 C55 C56 1.53(17) . . . . ?
C49 C54 C55 C60 0.77(16) . . . . ?
C53 C54 C55 C60 -178.24(10) . . . . ?
C60 C55 C56 C57 -0.61(18) . . . . ?
C54 C55 C56 C57 179.62(11) . . . . ?
C55 C56 C57 C58 0.2(2) . . . . ?
C56 C57 C58 C59 0.2(2) . . . . ?
C57 C58 C59 C60 -0.14(19) . . . . ?
C58 C59 C60 C55 -0.28(17) . . . . ?
C58 C59 C60 C47 -178.47(11) . . . . ?
C56 C55 C60 C59 0.64(16) . . . . ?
C54 C55 C60 C59 -179.59(10) . . . . ?
C56 C55 C60 C47 178.86(10) . . . . ?
C54 C55 C60 C47 -1.37(15) . . . . ?
C48 C47 C60 C59 178.46(11) . . . . ?
C46 C47 C60 C59 -2.38(16) . . . . ?
C48 C47 C60 C55 0.30(16) . . . . ?
C46 C47 C60 C55 179.45(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.032
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ZHAO47
_audit_block_doi                 10.5517/cc1k2mw4
_database_code_depnum_ccdc_archive 'CCDC 1432506'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C42 H28'
_chemical_formula_sum            'C42 H28'
_chemical_formula_weight         532.64
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
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   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_angle_alpha                90.00
_cell_angle_beta                 96.324(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5798(2)
_cell_length_b                   10.2198(3)
_cell_length_c                   29.4004(8)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.4031
_cell_measurement_theta_min      4.6403
_cell_volume                     2860.89(13)
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94991
_exptl_absorpt_correction_type   multi-scan
_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_crystal_F_000             1120
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           ?
_diffrn_ambient_temperature      173.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9691
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.64
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3308
_reflns_number_total             5039
_reflns_threshold_expression     >2sigma(I)
_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_collection       
;
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_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.033
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0474
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1135
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0498P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0960(2) 0.7390(2) 0.10872(8) 0.0390(5) Uani 0.88 1 d P A 1
C2 C -0.0322(2) 0.7707(2) 0.12099(7) 0.0391(5) Uani 0.88 1 d P A 1
C1A C 0.0757(16) 0.7408(17) 0.1353(7) 0.041(4) Uiso 0.12 1 d P A 2
C2A C 0.0263(17) 0.7544(16) 0.0921(6) 0.037(3) Uiso 0.12 1 d P A 2
C11 C 0.21570(18) 0.69969(19) 0.14447(6) 0.0423(4) Uani 1 1 d . . .
C12 C 0.34385(19) 0.7625(2) 0.14412(6) 0.0468(5) Uani 1 1 d . A .
H12 H 0.3537 0.8303 0.1226 0.056 Uiso 1 1 calc R . .
C13 C 0.4575(2) 0.7270(2) 0.17484(8) 0.0618(6) Uani 1 1 d . . .
H13 H 0.5446 0.7718 0.1752 0.074 Uiso 1 1 calc R A .
C14 C 0.4425(3) 0.6250(3) 0.20517(8) 0.0741(7) Uani 1 1 d . A .
H14 H 0.5198 0.5995 0.2264 0.089 Uiso 1 1 calc R . .
C15 C 0.3157(2) 0.5604(2) 0.20459(7) 0.0641(6) Uani 1 1 d . . .
H15 H 0.3064 0.4899 0.2251 0.077 Uiso 1 1 calc R A .
C16 C 0.2045(2) 0.5973(2) 0.17492(6) 0.0508(5) Uani 1 1 d . A .
H16 H 0.1176 0.5525 0.1749 0.061 Uiso 1 1 calc R . .
C21 C -0.0509(2) 0.7782(2) 0.17090(6) 0.0482(5) Uani 1 1 d . . .
C22 C 0.0223(2) 0.8676(2) 0.19992(7) 0.0556(5) Uani 1 1 d . A .
H22 H 0.0882 0.9237 0.1879 0.067 Uiso 1 1 calc R . .
C23 C 0.0034(3) 0.8782(2) 0.24502(8) 0.0655(6) Uani 1 1 d . . .
H23 H 0.0555 0.9406 0.2639 0.079 Uiso 1 1 calc R A .
C24 C -0.0906(2) 0.7986(2) 0.26280(7) 0.0612(6) Uani 1 1 d . A .
H24 H -0.1015 0.8043 0.2945 0.073 Uiso 1 1 calc R . .
C25 C -0.1701(2) 0.7103(2) 0.23602(7) 0.0557(5) Uani 1 1 d . . .
H25 H -0.2372 0.6567 0.2487 0.067 Uiso 1 1 calc R A .
C26 C -0.1503(2) 0.7007(2) 0.18943(7) 0.0571(5) Uani 1 1 d . A .
H26 H -0.2053 0.6407 0.1704 0.069 Uiso 1 1 calc R . .
C31 C -0.1564(2) 0.79990(19) 0.08774(7) 0.0473(5) Uani 1 1 d . . .
C32 C -0.18784(19) 0.73772(19) 0.04519(6) 0.0458(4) Uani 1 1 d . A .
H32 H -0.1235 0.6767 0.0349 0.055 Uiso 1 1 calc R . .
C33 C -0.3114(2) 0.7648(2) 0.01837(7) 0.0512(5) Uani 1 1 d . . .
H33 H -0.3324 0.7206 -0.0100 0.061 Uiso 1 1 calc R A .
C34 C -0.4051(2) 0.8550(2) 0.03200(8) 0.0573(5) Uani 1 1 d . A .
H34 H -0.4896 0.8734 0.0130 0.069 Uiso 1 1 calc R . .
C35 C -0.3761(2) 0.9178(2) 0.07287(7) 0.0560(5) Uani 1 1 d . . .
H35 H -0.4403 0.9805 0.0822 0.067 Uiso 1 1 calc R A .
C36 C -0.2548(2) 0.8909(2) 0.10050(7) 0.0541(5) Uani 1 1 d . A .
H36 H -0.2369 0.9349 0.1290 0.065 Uiso 1 1 calc R . .
C41 C 0.13477(18) 0.75011(19) 0.06048(6) 0.0417(4) Uani 1 1 d . . .
C42 C 0.19873(17) 0.64447(18) 0.04018(6) 0.0399(4) Uani 1 1 d . A .
C43 C 0.24781(18) 0.6620(2) -0.00211(6) 0.0456(4) Uani 1 1 d . . .
H43 H 0.2909 0.5907 -0.0159 0.055 Uiso 1 1 calc R A .
C44 C 0.2352(2) 0.7816(2) -0.02464(6) 0.0501(5) Uani 1 1 d . A .
H44 H 0.2691 0.7918 -0.0536 0.060 Uiso 1 1 calc R . .
C45 C 0.17307(18) 0.8858(2) -0.00456(7) 0.0481(5) Uani 1 1 d . . .
H45 H 0.1645 0.9681 -0.0196 0.058 Uiso 1 1 calc R A .
C46 C 0.12367(18) 0.86986(19) 0.03738(7) 0.0471(5) Uani 1 1 d . A .
H46 H 0.0811 0.9419 0.0509 0.056 Uiso 1 1 calc R . .
C51 C 0.21164(18) 0.51433(19) 0.06317(6) 0.0422(4) Uani 1 1 d . . .
C52 C 0.0912(2) 0.4407(2) 0.06714(7) 0.0495(5) Uani 1 1 d . A .
H52 H 0.0029 0.4733 0.0542 0.059 Uiso 1 1 calc R . .
C53 C 0.0968(2) 0.3214(2) 0.08944(7) 0.0546(5) Uani 1 1 d . . .
H53 H 0.0131 0.2723 0.0906 0.066 Uiso 1 1 calc R A .
C54 C 0.2238(2) 0.2726(2) 0.11021(7) 0.0500(5) Uani 1 1 d . A .
C55 C 0.34940(19) 0.34424(19) 0.10665(6) 0.0441(4) Uani 1 1 d . . .
C56 C 0.34340(19) 0.46535(18) 0.08217(6) 0.0416(4) Uani 1 1 d . A .
C57 C 0.47320(18) 0.5330(2) 0.07905(6) 0.0454(4) Uani 1 1 d . . .
H57 H 0.4719 0.6129 0.0625 0.054 Uiso 1 1 calc R A .
C58 C 0.5968(2) 0.4868(2) 0.09886(7) 0.0511(5) Uani 1 1 d . A .
H58 H 0.6803 0.5343 0.0955 0.061 Uiso 1 1 calc R . .
C59 C 0.6058(2) 0.3680(2) 0.12476(6) 0.0514(5) Uani 1 1 d . . .
C60 C 0.4796(2) 0.2973(2) 0.12818(6) 0.0490(5) Uani 1 1 d . A .
C61 C 0.2330(3) 0.1513(2) 0.13548(7) 0.0602(6) Uani 1 1 d . . .
H61 H 0.1505 0.1008 0.1373 0.072 Uiso 1 1 calc R A .
C62 C 0.3558(3) 0.1087(2) 0.15641(7) 0.0662(6) Uani 1 1 d . A .
H62 H 0.3577 0.0298 0.1736 0.079 Uiso 1 1 calc R . .
C63 C 0.4846(3) 0.1786(2) 0.15372(7) 0.0581(6) Uani 1 1 d . . .
C64 C 0.6134(3) 0.1357(2) 0.17521(8) 0.0717(7) Uani 1 1 d . A .
H64 H 0.6172 0.0566 0.1923 0.086 Uiso 1 1 calc R . .
C65 C 0.7354(3) 0.2052(3) 0.17227(8) 0.0734(7) Uani 1 1 d . . .
H65 H 0.8218 0.1742 0.1874 0.088 Uiso 1 1 calc R A .
C66 C 0.7324(2) 0.3209(3) 0.14710(7) 0.0648(6) Uani 1 1 d . A .
H66 H 0.8169 0.3682 0.1451 0.078 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.357(3) . ?
C1 C11 1.522(3) . ?
C1 C41 1.509(3) . ?
C2 C21 1.500(3) . ?
C2 C31 1.484(3) . ?
C1A C2A 1.31(2) . ?
C1A C11 1.402(16) . ?
C1A C21 1.730(18) . ?
C2A C31 1.801(17) . ?
C2A C41 1.470(16) . ?
C11 C12 1.386(3) . ?
C11 C16 1.389(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.354(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.362(3) . ?
C23 C24 1.360(3) . ?
C24 C25 1.372(3) . ?
C25 C26 1.407(3) . ?
C31 C32 1.406(3) . ?
C31 C36 1.405(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.376(3) . ?
C34 C35 1.363(3) . ?
C35 C36 1.370(3) . ?
C41 C42 1.406(3) . ?
C41 C46 1.398(3) . ?
C42 C43 1.388(3) . ?
C42 C51 1.491(3) . ?
C43 C44 1.389(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.378(3) . ?
C51 C52 1.393(3) . ?
C51 C56 1.414(2) . ?
C52 C53 1.382(3) . ?
C53 C54 1.393(3) . ?
C54 C55 1.422(3) . ?
C54 C61 1.443(3) . ?
C55 C56 1.430(3) . ?
C55 C60 1.419(3) . ?
C56 C57 1.434(3) . ?
C57 C58 1.347(3) . ?
C58 C59 1.431(3) . ?
C59 C60 1.422(3) . ?
C59 C66 1.399(3) . ?
C60 C63 1.425(3) . ?
C61 C62 1.339(3) . ?
C62 C63 1.436(3) . ?
C63 C64 1.393(3) . ?
C64 C65 1.379(4) . ?
C65 C66 1.393(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 C2 C21 118.78(19) . . ?
C1 C2 C31 123.8(2) . . ?
C2 C1 C11 121.0(2) . . ?
C2 C1 C41 123.7(2) . . ?
C2 C21 C1A 39.6(6) . . ?
C2 C31 C2A 36.8(5) . . ?
C1A C2A C31 109.9(12) . . ?
C1A C2A C41 113.8(15) . . ?
C1A C11 C1 32.5(8) . . ?
C2A C1A C11 117.0(16) . . ?
C2A C1A C21 111.0(12) . . ?
C2A C41 C1 31.0(6) . . ?
C11 C1A C21 132.0(13) . . ?
C12 C11 C1 118.24(18) . . ?
C12 C11 C1A 133.5(7) . . ?
C12 C11 C16 119.00(18) . . ?
C12 C13 C14 119.0(2) . . ?
C13 C12 C11 120.53(19) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C16 C11 120.91(19) . . ?
C16 C11 C1 122.58(17) . . ?
C16 C11 C1A 102.1(8) . . ?
C16 C15 C14 120.3(2) . . ?
C21 C26 C25 120.8(2) . . ?
C22 C21 C2 121.97(18) . . ?
C22 C21 C1A 100.2(6) . . ?
C22 C21 C26 117.02(18) . . ?
C23 C22 C21 122.6(2) . . ?
C23 C24 C25 121.5(2) . . ?
C24 C23 C22 119.4(2) . . ?
C24 C25 C26 118.6(2) . . ?
C26 C21 C2 120.88(18) . . ?
C26 C21 C1A 131.7(6) . . ?
C31 C2 C21 117.43(18) . . ?
C32 C31 C2 124.95(19) . . ?
C32 C31 C2A 93.4(5) . . ?
C33 C32 C31 120.36(19) . . ?
C34 C33 C32 121.01(19) . . ?
C34 C35 C36 120.4(2) . . ?
C35 C34 C33 119.70(19) . . ?
C35 C36 C31 121.66(19) . . ?
C36 C31 C2 118.05(18) . . ?
C36 C31 C2A 145.8(5) . . ?
C36 C31 C32 116.89(17) . . ?
C41 C1 C11 115.10(17) . . ?
C41 C2A C31 135.3(11) . . ?
C41 C42 C51 120.72(16) . . ?
C42 C41 C1 120.32(17) . . ?
C42 C41 C2A 131.5(6) . . ?
C42 C43 C44 121.37(18) . . ?
C43 C42 C41 119.15(18) . . ?
C43 C42 C51 120.12(17) . . ?
C45 C44 C43 119.50(18) . . ?
C45 C46 C41 121.54(19) . . ?
C46 C41 C1 120.57(18) . . ?
C46 C41 C2A 105.1(7) . . ?
C46 C41 C42 118.65(17) . . ?
C46 C45 C44 119.79(19) . . ?
C51 C56 C55 119.32(17) . . ?
C51 C56 C57 123.11(17) . . ?
C52 C51 C42 119.47(16) . . ?
C52 C51 C56 119.14(18) . . ?
C52 C53 C54 120.66(19) . . ?
C53 C52 C51 121.82(19) . . ?
C53 C54 C55 119.27(19) . . ?
C53 C54 C61 122.3(2) . . ?
C54 C55 C56 119.70(17) . . ?
C55 C54 C61 118.44(19) . . ?
C55 C56 C57 117.55(17) . . ?
C55 C60 C59 120.63(19) . . ?
C55 C60 C63 120.0(2) . . ?
C56 C51 C42 121.37(16) . . ?
C57 C58 C59 121.78(19) . . ?
C58 C57 C56 122.03(19) . . ?
C59 C60 C63 119.38(19) . . ?
C60 C55 C54 120.16(18) . . ?
C60 C55 C56 120.13(17) . . ?
C60 C59 C58 117.84(18) . . ?
C60 C63 C62 118.3(2) . . ?
C61 C62 C63 122.0(2) . . ?
C62 C61 C54 121.1(2) . . ?
C64 C63 C60 118.9(2) . . ?
C64 C63 C62 122.8(2) . . ?
C64 C65 C66 120.2(2) . . ?
C65 C64 C63 121.6(2) . . ?
C65 C66 C59 120.5(2) . . ?
C66 C59 C58 122.7(2) . . ?
C66 C59 C60 119.5(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
C1 C2 C21 C1A -2.5(9) . . . . ?
C1 C2 C21 C22 62.3(3) . . . . ?
C1 C2 C21 C26 -122.0(2) . . . . ?
C1 C2 C31 C2A 0.6(8) . . . . ?
C1 C2 C31 C32 36.0(3) . . . . ?
C1 C2 C31 C36 -147.9(2) . . . . ?
C1 C11 C12 C13 -177.66(19) . . . . ?
C1 C11 C16 C15 176.4(2) . . . . ?
C1 C41 C42 C43 -172.72(17) . . . . ?
C1 C41 C42 C51 8.4(3) . . . . ?
C1 C41 C46 C45 172.62(18) . . . . ?
C2 C1 C11 C1A -1.4(13) . . . . ?
C2 C1 C11 C12 -129.1(2) . . . . ?
C2 C1 C11 C16 55.9(3) . . . . ?
C2 C1 C41 C2A -9.2(12) . . . . ?
C2 C1 C41 C42 -130.4(2) . . . . ?
C2 C1 C41 C46 57.5(3) . . . . ?
C2 C21 C22 C23 178.0(2) . . . . ?
C2 C21 C26 C25 -178.39(19) . . . . ?
C2 C31 C32 C33 174.96(18) . . . . ?
C2 C31 C36 C35 -176.30(19) . . . . ?
C1A C2A C31 C2 1.7(8) . . . . ?
C1A C2A C31 C32 -149.9(12) . . . . ?
C1A C2A C31 C36 56.8(16) . . . . ?
C1A C2A C41 C1 3.8(9) . . . . ?
C1A C2A C41 C42 84.4(14) . . . . ?
C1A C2A C41 C46 -121.2(12) . . . . ?
C1A C11 C12 C13 146.5(11) . . . . ?
C1A C11 C16 C15 -156.1(8) . . . . ?
C1A C21 C22 C23 -146.1(6) . . . . ?
C1A C21 C26 C25 133.6(8) . . . . ?
C2A C1A C11 C1 3.3(8) . . . . ?
C2A C1A C11 C12 77.3(17) . . . . ?
C2A C1A C11 C16 -130.2(13) . . . . ?
C2A C1A C21 C2 0.7(8) . . . . ?
C2A C1A C21 C22 -128.0(12) . . . . ?
C2A C1A C21 C26 90.8(13) . . . . ?
C2A C31 C32 C33 -164.7(5) . . . . ?
C2A C31 C36 C35 149.9(9) . . . . ?
C2A C41 C42 C43 151.2(9) . . . . ?
C2A C41 C42 C51 -27.7(9) . . . . ?
C2A C41 C46 C45 -158.0(7) . . . . ?
C11 C1 C2 C21 5.5(3) . . . . ?
C11 C1 C2 C31 -175.07(17) . . . . ?
C11 C1 C41 C2A 175.6(12) . . . . ?
C11 C1 C41 C42 54.5(2) . . . . ?
C11 C1 C41 C46 -117.69(19) . . . . ?
C11 C1A C2A C31 177.3(10) . . . . ?
C11 C1A C2A C41 -11.9(19) . . . . ?
C11 C1A C21 C2 -179(2) . . . . ?
C11 C1A C21 C22 52.2(15) . . . . ?
C11 C1A C21 C26 -88.9(15) . . . . ?
C11 C12 C13 C14 1.9(3) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C16 C11 C12 C13 -2.5(3) . . . . ?
C21 C2 C31 C2A -180.0(9) . . . . ?
C21 C2 C31 C32 -144.6(2) . . . . ?
C21 C2 C31 C36 31.5(3) . . . . ?
C21 C1A C2A C31 -2.5(15) . . . . ?
C21 C1A C2A C41 168.3(9) . . . . ?
C21 C1A C11 C1 -177(2) . . . . ?
C21 C1A C11 C12 -103.0(15) . . . . ?
C21 C1A C11 C16 49.5(15) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C21 C26 C25 -2.5(3) . . . . ?
C22 C23 C24 C25 -1.9(4) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C26 C21 C22 C23 2.2(3) . . . . ?
C31 C2 C21 C1A 178.1(9) . . . . ?
C31 C2 C21 C22 -117.1(2) . . . . ?
C31 C2 C21 C26 58.6(3) . . . . ?
C31 C2A C41 C1 171(2) . . . . ?
C31 C2A C41 C42 -107.9(13) . . . . ?
C31 C2A C41 C46 46.5(15) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C36 C31 C32 C33 -1.2(3) . . . . ?
C41 C1 C2 C21 -169.39(19) . . . . ?
C41 C1 C2 C31 10.0(3) . . . . ?
C41 C1 C11 C1A 174.0(13) . . . . ?
C41 C1 C11 C12 46.2(2) . . . . ?
C41 C1 C11 C16 -128.8(2) . . . . ?
C41 C2A C31 C2 -166(2) . . . . ?
C41 C2A C31 C32 42.1(14) . . . . ?
C41 C2A C31 C36 -111.2(14) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C41 C42 C51 C52 68.4(2) . . . . ?
C41 C42 C51 C56 -109.9(2) . . . . ?
C42 C41 C46 C45 0.3(3) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C42 C51 C52 C53 -177.84(18) . . . . ?
C42 C51 C56 C55 175.68(16) . . . . ?
C42 C51 C56 C57 -2.9(3) . . . . ?
C43 C42 C51 C52 -110.4(2) . . . . ?
C43 C42 C51 C56 71.2(2) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C44 C45 C46 C41 0.0(3) . . . . ?
C46 C41 C42 C43 -0.4(2) . . . . ?
C46 C41 C42 C51 -179.29(15) . . . . ?
C51 C42 C43 C44 179.00(16) . . . . ?
C51 C52 C53 C54 2.2(3) . . . . ?
C51 C56 C57 C58 177.51(18) . . . . ?
C52 C51 C56 C55 -2.6(3) . . . . ?
C52 C51 C56 C57 178.81(18) . . . . ?
C52 C53 C54 C55 -2.6(3) . . . . ?
C52 C53 C54 C61 177.26(19) . . . . ?
C53 C54 C55 C56 0.4(3) . . . . ?
C53 C54 C55 C60 178.97(18) . . . . ?
C53 C54 C61 C62 -177.8(2) . . . . ?
C54 C55 C56 C51 2.2(3) . . . . ?
C54 C55 C56 C57 -179.19(16) . . . . ?
C54 C55 C60 C59 179.85(18) . . . . ?
C54 C55 C60 C63 -0.5(3) . . . . ?
C54 C61 C62 C63 -1.9(3) . . . . ?
C55 C54 C61 C62 2.1(3) . . . . ?
C55 C56 C57 C58 -1.1(3) . . . . ?
C55 C60 C63 C62 0.7(3) . . . . ?
C55 C60 C63 C64 -178.90(18) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
C56 C55 C60 C59 -1.6(3) . . . . ?
C56 C55 C60 C63 178.09(17) . . . . ?
C56 C57 C58 C59 -0.8(3) . . . . ?
C57 C58 C59 C60 1.5(3) . . . . ?
C57 C58 C59 C66 -177.43(19) . . . . ?
C58 C59 C60 C55 -0.3(3) . . . . ?
C58 C59 C60 C63 -179.98(17) . . . . ?
C58 C59 C66 C65 179.4(2) . . . . ?
C59 C60 C63 C62 -179.63(18) . . . . ?
C59 C60 C63 C64 0.8(3) . . . . ?
C60 C55 C56 C51 -176.38(16) . . . . ?
C60 C55 C56 C57 2.3(2) . . . . ?
C60 C59 C66 C65 0.5(3) . . . . ?
C60 C63 C64 C65 -0.1(3) . . . . ?
C61 C54 C55 C56 -179.43(17) . . . . ?
C61 C54 C55 C60 -0.9(3) . . . . ?
C61 C62 C63 C60 0.5(3) . . . . ?
C61 C62 C63 C64 -179.9(2) . . . . ?
C62 C63 C64 C65 -179.6(2) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
C64 C65 C66 C59 0.3(3) . . . . ?
C66 C59 C60 C55 178.70(18) . . . . ?
C66 C59 C60 C63 -1.0(3) . . . . ?
_exptl_crystal_preparation       Luminescent
