# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_nie1cult
_database_code_depnum_ccdc_archive 'CCDC 1494294'
_audit_update_record             
;
2016-09-04 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_audit_creation_date             2016-08-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.23 svn.r3337 for OlexSys, GUI svn.r5217)
;
_chemical_name_common            TPT
_chemical_name_systematic        2,3,4,5-tetraphenylthiophene
_chemical_formula_moiety         'C28 H20 S'
_chemical_formula_sum            'C28 H20 S'
_chemical_formula_weight         388.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.4081(5)
_cell_length_b                   6.0485(2)
_cell_length_c                   22.1271(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.299(3)
_cell_angle_gamma                90.00
_cell_volume                     2014.83(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      71.3930
_cell_measurement_theta_min      3.9000
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method ???????
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5771
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.92
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   79.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   78.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega   69.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega -133.00 -101.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000 -139.0000 -149.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega -129.00  -58.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega  -28.00   -1.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   38.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  171.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   72.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega  111.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   66.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   96.00  177.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00  148.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00   71.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   95.00  145.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   67.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00   70.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   68.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 21 omega   87.00  132.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega  147.00  174.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   48.00  148.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  108.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  150.0000 26
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2689
_reflns_number_total             2833
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(17)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+0.0429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0851
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.44153(3) 0.16561(9) 0.56889(2) 0.02677(14) Uani 1 d . . .
C1 C 0.39936(15) 0.3518(4) 0.61430(10) 0.0247(5) Uani 1 d . . .
C2 C 0.31393(14) 0.4142(4) 0.58569(10) 0.0235(4) Uani 1 d . . .
C3 C 0.28408(14) 0.3122(4) 0.52606(10) 0.0234(5) Uani 1 d . . .
C4 C 0.34613(13) 0.1681(4) 0.51154(9) 0.0248(4) Uani 1 d . . .
C11 C 0.45511(14) 0.4188(4) 0.67409(10) 0.0256(5) Uani 1 d . . .
C12 C 0.51814(15) 0.2708(4) 0.70660(11) 0.0303(5) Uani 1 d . . .
H12 H 0.5232 0.1270 0.6904 0.036 Uiso 1 calc . . R
C13 C 0.57329(17) 0.3325(5) 0.76229(12) 0.0350(6) Uani 1 d . . .
H13 H 0.6162 0.2312 0.7836 0.042 Uiso 1 calc . . R
C14 C 0.56618(15) 0.5396(5) 0.78688(10) 0.0330(6) Uani 1 d . . .
H14 H 0.6031 0.5800 0.8254 0.040 Uiso 1 calc . . R
C15 C 0.50473(15) 0.6881(5) 0.75491(10) 0.0305(5) Uani 1 d . . .
H15 H 0.4999 0.8313 0.7715 0.037 Uiso 1 calc . . R
C16 C 0.44994(14) 0.6295(4) 0.69871(10) 0.0264(5) Uani 1 d . . .
H16 H 0.4087 0.7338 0.6769 0.032 Uiso 1 calc . . R
C21 C 0.25704(14) 0.5533(4) 0.61737(10) 0.0230(5) Uani 1 d . . .
C22 C 0.23053(14) 0.4682(4) 0.66911(10) 0.0269(5) Uani 1 d . . .
H22 H 0.2478 0.3230 0.6832 0.032 Uiso 1 calc . . R
C23 C 0.17887(16) 0.5956(5) 0.70018(11) 0.0341(6) Uani 1 d . . .
H23 H 0.1616 0.5373 0.7357 0.041 Uiso 1 calc . . R
C24 C 0.15224(16) 0.8065(5) 0.67991(12) 0.0380(6) Uani 1 d . . .
H24 H 0.1160 0.8920 0.7008 0.046 Uiso 1 calc . . R
C25 C 0.17930(16) 0.8909(4) 0.62872(12) 0.0359(6) Uani 1 d . . .
H25 H 0.1617 1.0357 0.6146 0.043 Uiso 1 calc . . R
C26 C 0.23182(16) 0.7664(4) 0.59785(11) 0.0292(5) Uani 1 d . . .
H26 H 0.2506 0.8273 0.5632 0.035 Uiso 1 calc . . R
C31 C 0.19326(15) 0.3454(4) 0.48614(10) 0.0243(5) Uani 1 d . . .
C32 C 0.16901(16) 0.5480(4) 0.45779(11) 0.0313(5) Uani 1 d . . .
H32 H 0.2106 0.6660 0.4631 0.038 Uiso 1 calc . . R
C33 C 0.08390(17) 0.5789(5) 0.42166(12) 0.0374(6) Uani 1 d . . .
H33 H 0.0678 0.7176 0.4024 0.045 Uiso 1 calc . . R
C34 C 0.02284(16) 0.4075(5) 0.41384(11) 0.0369(6) Uani 1 d . . .
H34 H -0.0357 0.4300 0.3903 0.044 Uiso 1 calc . . R
C35 C 0.04722(15) 0.2038(5) 0.44036(11) 0.0334(6) Uani 1 d . . .
H35 H 0.0062 0.0844 0.4339 0.040 Uiso 1 calc . . R
C36 C 0.13226(13) 0.1742(5) 0.47669(9) 0.0266(4) Uani 1 d . . .
H36 H 0.1485 0.0343 0.4952 0.032 Uiso 1 calc . . R
C41 C 0.34311(14) 0.0240(4) 0.45747(10) 0.0258(5) Uani 1 d . . .
C42 C 0.30332(15) 0.0919(4) 0.39746(11) 0.0310(5) Uani 1 d . . .
H42 H 0.2753 0.2324 0.3908 0.037 Uiso 1 calc . . R
C43 C 0.30500(16) -0.0476(5) 0.34765(12) 0.0397(6) Uani 1 d . . .
H43 H 0.2776 -0.0013 0.3070 0.048 Uiso 1 calc . . R
C44 C 0.34557(18) -0.2508(5) 0.35617(13) 0.0413(7) Uani 1 d . . .
H44 H 0.3465 -0.3436 0.3217 0.050 Uiso 1 calc . . R
C45 C 0.38502(15) -0.3197(5) 0.41517(13) 0.0385(6) Uani 1 d . . .
H45 H 0.4133 -0.4600 0.4212 0.046 Uiso 1 calc . . R
C46 C 0.38351(15) -0.1850(4) 0.46558(12) 0.0305(5) Uani 1 d . . .
H46 H 0.4101 -0.2346 0.5060 0.037 Uiso 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
S1 C1 1.726(2) . ?
S1 C4 1.7254(19) . ?
C1 C2 1.386(3) . ?
C1 C11 1.472(3) . ?
C2 C3 1.440(3) . ?
C2 C21 1.493(3) . ?
C3 C4 1.382(3) . ?
C3 C31 1.501(3) . ?
C4 C41 1.473(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.379(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.392(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.385(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.387(4) . ?
C31 C32 1.391(3) . ?
C31 C36 1.384(4) . ?
C32 C33 1.395(3) . ?
C33 C34 1.386(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.395(3) . ?
C41 C42 1.400(3) . ?
C41 C46 1.404(3) . ?
C42 C43 1.393(4) . ?
C43 C44 1.374(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.386(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
C4 S1 C1 93.16(11) . . ?
C2 C1 S1 110.51(17) . . ?
C2 C1 C11 130.6(2) . . ?
C11 C1 S1 118.85(17) . . ?
C1 C2 C3 112.9(2) . . ?
C1 C2 C21 122.29(19) . . ?
C3 C2 C21 124.51(19) . . ?
C2 C3 C31 123.9(2) . . ?
C4 C3 C2 112.43(19) . . ?
C4 C3 C31 123.5(2) . . ?
C3 C4 S1 110.96(16) . . ?
C3 C4 C41 131.20(18) . . ?
C41 C4 S1 117.84(17) . . ?
C12 C11 C1 119.6(2) . . ?
C16 C11 C1 122.1(2) . . ?
C16 C11 C12 118.3(2) . . ?
C13 C12 C11 120.6(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 119.4(2) . . ?
C14 C15 C16 120.6(2) . . ?
C15 C16 C11 120.5(2) . . ?
C22 C21 C2 118.8(2) . . ?
C26 C21 C2 122.0(2) . . ?
C26 C21 C22 119.1(2) . . ?
C23 C22 C21 120.0(2) . . ?
C24 C23 C22 120.8(2) . . ?
C25 C24 C23 119.0(2) . . ?
C24 C25 C26 120.8(2) . . ?
C25 C26 C21 120.3(2) . . ?
C32 C31 C3 120.7(2) . . ?
C36 C31 C3 120.4(2) . . ?
C36 C31 C32 118.8(2) . . ?
C31 C32 C33 120.4(2) . . ?
C34 C33 C32 120.1(2) . . ?
C35 C34 C33 119.9(2) . . ?
C34 C35 C36 119.8(2) . . ?
C31 C36 C35 121.0(2) . . ?
C42 C41 C4 121.9(2) . . ?
C42 C41 C46 118.6(2) . . ?
C46 C41 C4 119.5(2) . . ?
C43 C42 C41 119.6(3) . . ?
C44 C43 C42 121.2(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 C46 120.2(3) . . ?
C45 C46 C41 120.6(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
S1 C1 C2 C3 -1.2(3) . . . . ?
S1 C1 C2 C21 172.74(18) . . . . ?
S1 C1 C11 C12 -29.7(3) . . . . ?
S1 C1 C11 C16 147.7(2) . . . . ?
S1 C4 C41 C42 -141.3(2) . . . . ?
S1 C4 C41 C46 36.7(3) . . . . ?
C1 S1 C4 C3 1.41(19) . . . . ?
C1 S1 C4 C41 -178.50(19) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C3 C31 178.0(2) . . . . ?
C1 C2 C21 C22 -64.7(3) . . . . ?
C1 C2 C21 C26 113.6(2) . . . . ?
C1 C11 C12 C13 178.2(2) . . . . ?
C1 C11 C16 C15 -179.0(2) . . . . ?
C2 C1 C11 C12 150.4(3) . . . . ?
C2 C1 C11 C16 -32.3(4) . . . . ?
C2 C3 C4 S1 -2.3(3) . . . . ?
C2 C3 C4 C41 177.6(2) . . . . ?
C2 C3 C31 C32 69.8(3) . . . . ?
C2 C3 C31 C36 -110.5(3) . . . . ?
C2 C21 C22 C23 178.9(2) . . . . ?
C2 C21 C26 C25 -179.6(2) . . . . ?
C3 C2 C21 C22 108.5(2) . . . . ?
C3 C2 C21 C26 -73.2(3) . . . . ?
C3 C4 C41 C42 38.8(4) . . . . ?
C3 C4 C41 C46 -143.2(3) . . . . ?
C3 C31 C32 C33 -178.8(2) . . . . ?
C3 C31 C36 C35 179.1(2) . . . . ?
C4 S1 C1 C2 -0.12(19) . . . . ?
C4 S1 C1 C11 179.9(2) . . . . ?
C4 C3 C31 C32 -114.9(3) . . . . ?
C4 C3 C31 C36 64.8(3) . . . . ?
C4 C41 C42 C43 177.7(2) . . . . ?
C4 C41 C46 C45 -177.1(2) . . . . ?
C11 C1 C2 C3 178.8(2) . . . . ?
C11 C1 C2 C21 -7.3(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
C21 C2 C3 C4 -171.5(2) . . . . ?
C21 C2 C3 C31 4.3(4) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C21 C26 C25 -1.4(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C31 C3 C4 S1 -178.06(18) . . . . ?
C31 C3 C4 C41 1.8(4) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
C32 C33 C34 C35 -1.9(4) . . . . ?
C33 C34 C35 C36 2.3(4) . . . . ?
C34 C35 C36 C31 -0.7(4) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C41 C46 C45 0.9(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C41 -0.9(4) . . . . ?
C46 C41 C42 C43 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1494293'
_audit_update_record             
;
2016-09-04 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        2,3,4,5-tetraphenylfuran
_chemical_name_common            TPF
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 O'
_chemical_formula_sum            'C28 H20 O'
_chemical_formula_weight         372.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           '-I 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.710(7)
_cell_length_b                   8.1600(15)
_cell_length_c                   24.855(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.396(19)
_cell_angle_gamma                90
_cell_volume                     4041(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13404
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      54.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku spider'
_diffrn_measurement_method       w/scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16508
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3987
_reflns_number_gt                3151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+0.6960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50635(4) 0.75831(10) -0.02357(4) 0.0501(2) Uani 1 1 d . . . . .
C1 C 0.43860(5) 0.75387(13) -0.05735(5) 0.0460(3) Uani 1 1 d . . . . .
C2 C 0.40379(5) 0.75513(13) -0.02201(5) 0.0433(3) Uani 1 1 d . . . . .
C3 C 0.45331(5) 0.76405(13) 0.03739(5) 0.0438(3) Uani 1 1 d . . . . .
C4 C 0.51460(6) 0.76413(14) 0.03404(5) 0.0466(3) Uani 1 1 d . . . . .
C5 C 0.42039(6) 0.74995(13) -0.12057(5) 0.0480(3) Uani 1 1 d . . . . .
C6 C 0.46179(7) 0.66915(17) -0.14266(6) 0.0632(3) Uani 1 1 d . . . . .
H6 H 0.5011 0.6199 -0.1170 0.076 Uiso 1 1 calc R U . . .
C7 C 0.44497(10) 0.6616(2) -0.20214(7) 0.0822(5) Uani 1 1 d . . . . .
H7 H 0.4728 0.6061 -0.2164 0.099 Uiso 1 1 calc R U . . .
C8 C 0.38766(10) 0.7351(2) -0.24047(7) 0.0841(5) Uani 1 1 d . . . . .
H8 H 0.3764 0.7292 -0.2806 0.101 Uiso 1 1 calc R U . . .
C9 C 0.34672(8) 0.8179(2) -0.21922(6) 0.0772(4) Uani 1 1 d . . . . .
H9 H 0.3079 0.8686 -0.2451 0.093 Uiso 1 1 calc R U . . .
C10 C 0.36302(7) 0.82592(17) -0.15964(6) 0.0608(3) Uani 1 1 d . . . . .
H10 H 0.3353 0.8827 -0.1457 0.073 Uiso 1 1 calc R U . . .
C11 C 0.33015(5) 0.74402(13) -0.04030(5) 0.0424(3) Uani 1 1 d . . . . .
C12 C 0.29257(6) 0.63187(15) -0.08275(5) 0.0506(3) Uani 1 1 d . . . . .
H12 H 0.3139 0.5628 -0.0997 0.061 Uiso 1 1 calc R U . . .
C13 C 0.22391(6) 0.62205(16) -0.09996(6) 0.0591(3) Uani 1 1 d . . . . .
H13 H 0.1993 0.5471 -0.1286 0.071 Uiso 1 1 calc R U . . .
C14 C 0.19150(6) 0.72255(17) -0.07496(6) 0.0594(3) Uani 1 1 d . . . . .
H14 H 0.1452 0.7164 -0.0870 0.071 Uiso 1 1 calc R U . . .
C15 C 0.22814(6) 0.83188(16) -0.03208(6) 0.0561(3) Uani 1 1 d . . . . .
H15 H 0.2066 0.8989 -0.0147 0.067 Uiso 1 1 calc R U . . .
C16 C 0.29691(5) 0.84252(14) -0.01475(5) 0.0486(3) Uani 1 1 d . . . . .
H16 H 0.3213 0.9165 0.0144 0.058 Uiso 1 1 calc R U . . .
C17 C 0.43931(5) 0.77394(14) 0.09083(5) 0.0445(3) Uani 1 1 d . . . . .
C18 C 0.40594(5) 0.64889(16) 0.10601(6) 0.0556(3) Uani 1 1 d . . . . .
H18 H 0.3920 0.5565 0.0823 0.067 Uiso 1 1 calc R U . . .
C19 C 0.39320(6) 0.6608(2) 0.15620(7) 0.0735(4) Uani 1 1 d . . . . .
H19 H 0.3711 0.5761 0.1662 0.088 Uiso 1 1 calc R U . . .
C20 C 0.41314(7) 0.7972(3) 0.19129(6) 0.0792(5) Uani 1 1 d . . . . .
H20 H 0.4051 0.8042 0.2253 0.095 Uiso 1 1 calc R U . . .
C21 C 0.44478(7) 0.9224(2) 0.17616(6) 0.0707(4) Uani 1 1 d . . . . .
H21 H 0.4575 1.0155 0.1996 0.085 Uiso 1 1 calc R U . . .
C22 C 0.45807(6) 0.91183(16) 0.12648(5) 0.0557(3) Uani 1 1 d . . . . .
H22 H 0.4798 0.9978 0.1167 0.067 Uiso 1 1 calc R U . . .
C23 C 0.58435(5) 0.76380(13) 0.07692(5) 0.0471(3) Uani 1 1 d . . . . .
C24 C 0.60104(6) 0.71508(17) 0.13450(6) 0.0583(3) Uani 1 1 d . . . . .
H24 H 0.5674 0.6848 0.1467 0.070 Uiso 1 1 calc R U . . .
C25 C 0.66721(7) 0.71131(19) 0.17369(6) 0.0676(4) Uani 1 1 d . . . . .
H25 H 0.6779 0.6780 0.2121 0.081 Uiso 1 1 calc R U . . .
C26 C 0.71779(6) 0.75676(18) 0.15623(6) 0.0662(4) Uani 1 1 d . . . . .
H26 H 0.7623 0.7545 0.1829 0.079 Uiso 1 1 calc R U . . .
C27 C 0.70208(6) 0.80527(18) 0.09946(6) 0.0618(3) Uani 1 1 d . . . . .
H27 H 0.7360 0.8361 0.0876 0.074 Uiso 1 1 calc R U . . .
C28 C 0.63606(6) 0.80837(15) 0.05990(6) 0.0539(3) Uani 1 1 d . . . . .
H28 H 0.6259 0.8405 0.0214 0.065 Uiso 1 1 calc R U . . .


_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
O1 C4 1.3715(14) . ?
O1 C1 1.3743(14) . ?
C1 C2 1.3675(15) . ?
C1 C5 1.4603(17) . ?
C2 C3 1.4424(16) . ?
C2 C11 1.4811(15) . ?
C3 C4 1.3659(15) . ?
C3 C17 1.4776(16) . ?
C4 C23 1.4652(16) . ?
C5 C10 1.3850(18) . ?
C5 C6 1.3914(17) . ?
C6 C7 1.376(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.3806(19) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.3902(16) . ?
C11 C16 1.3907(15) . ?
C12 C13 1.3804(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.3787(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.3752(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.3826(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3876(16) . ?
C17 C22 1.3894(17) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.3778(18) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.3879(18) . ?
C23 C28 1.3959(16) . ?
C24 C25 1.3792(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.3793(17) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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
C4 O1 C1 107.66(8) . . ?
C2 C1 O1 109.73(10) . . ?
C2 C1 C5 135.13(11) . . ?
O1 C1 C5 115.14(10) . . ?
C1 C2 C3 106.29(10) . . ?
C1 C2 C11 127.37(11) . . ?
C3 C2 C11 126.31(10) . . ?
C4 C3 C2 106.60(10) . . ?
C4 C3 C17 127.43(10) . . ?
C2 C3 C17 125.95(10) . . ?
C3 C4 O1 109.70(10) . . ?
C3 C4 C23 134.92(11) . . ?
O1 C4 C23 115.35(9) . . ?
C10 C5 C6 118.51(12) . . ?
C10 C5 C1 121.91(11) . . ?
C6 C5 C1 119.58(12) . . ?
C7 C6 C5 120.51(14) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.54(14) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.63(14) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 120.33(15) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 120.45(13) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C12 C11 C16 118.20(10) . . ?
C12 C11 C2 120.65(10) . . ?
C16 C11 C2 121.14(10) . . ?
C13 C12 C11 120.63(11) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.49(12) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.57(11) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.20(11) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.89(11) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 118.33(11) . . ?
C18 C17 C3 121.34(11) . . ?
C22 C17 C3 120.31(10) . . ?
C19 C18 C17 120.42(13) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.23(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.85(13) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.52(14) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.62(13) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C28 118.36(11) . . ?
C24 C23 C4 121.45(10) . . ?
C28 C23 C4 120.16(11) . . ?
C25 C24 C23 120.46(12) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.45(14) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.76(12) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.14(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.82(12) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?

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
C4 O1 C1 C2 -0.60(11) . . . . ?
C4 O1 C1 C5 179.07(9) . . . . ?
O1 C1 C2 C3 1.12(12) . . . . ?
C5 C1 C2 C3 -178.46(12) . . . . ?
O1 C1 C2 C11 -177.02(10) . . . . ?
C5 C1 C2 C11 3.4(2) . . . . ?
C1 C2 C3 C4 -1.23(12) . . . . ?
C11 C2 C3 C4 176.94(10) . . . . ?
C1 C2 C3 C17 177.83(10) . . . . ?
C11 C2 C3 C17 -4.00(17) . . . . ?
C2 C3 C4 O1 0.89(12) . . . . ?
C17 C3 C4 O1 -178.15(10) . . . . ?
C2 C3 C4 C23 -176.82(12) . . . . ?
C17 C3 C4 C23 4.1(2) . . . . ?
C1 O1 C4 C3 -0.22(12) . . . . ?
C1 O1 C4 C23 177.99(9) . . . . ?
C2 C1 C5 C10 33.4(2) . . . . ?
O1 C1 C5 C10 -146.17(11) . . . . ?
C2 C1 C5 C6 -147.18(13) . . . . ?
O1 C1 C5 C6 33.26(15) . . . . ?
C10 C5 C6 C7 -1.7(2) . . . . ?
C1 C5 C6 C7 178.89(13) . . . . ?
C5 C6 C7 C8 0.8(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C5 -0.5(2) . . . . ?
C6 C5 C10 C9 1.5(2) . . . . ?
C1 C5 C10 C9 -179.05(12) . . . . ?
C1 C2 C11 C12 43.68(16) . . . . ?
C3 C2 C11 C12 -134.10(12) . . . . ?
C1 C2 C11 C16 -137.71(12) . . . . ?
C3 C2 C11 C16 44.51(16) . . . . ?
C16 C11 C12 C13 1.63(17) . . . . ?
C2 C11 C12 C13 -179.73(11) . . . . ?
C11 C12 C13 C14 -0.51(19) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C13 C14 C15 C16 0.89(19) . . . . ?
C14 C15 C16 C11 0.26(18) . . . . ?
C12 C11 C16 C15 -1.50(17) . . . . ?
C2 C11 C16 C15 179.86(11) . . . . ?
C4 C3 C17 C18 -118.85(13) . . . . ?
C2 C3 C17 C18 62.28(15) . . . . ?
C4 C3 C17 C22 62.72(16) . . . . ?
C2 C3 C17 C22 -116.15(12) . . . . ?
C22 C17 C18 C19 -1.41(17) . . . . ?
C3 C17 C18 C19 -179.87(11) . . . . ?
C17 C18 C19 C20 0.43(19) . . . . ?
C18 C19 C20 C21 0.9(2) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C20 C21 C22 C17 0.2(2) . . . . ?
C18 C17 C22 C21 1.10(17) . . . . ?
C3 C17 C22 C21 179.57(11) . . . . ?
C3 C4 C23 C24 19.4(2) . . . . ?
O1 C4 C23 C24 -158.20(11) . . . . ?
C3 C4 C23 C28 -162.54(13) . . . . ?
O1 C4 C23 C28 19.84(15) . . . . ?
C28 C23 C24 C25 0.07(19) . . . . ?
C4 C23 C24 C25 178.15(12) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C23 0.5(2) . . . . ?
C24 C23 C28 C27 -0.49(18) . . . . ?
C4 C23 C28 C27 -178.60(11) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038



_exptl_crystal_recrystallization_method ??????
_exptl_crystal_preparation       ', Luminescent'
