# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_orthoi

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-(anthracen-9-yl)pyrene
_chemical_name_common            ?
_chemical_melting_point          250
_chemical_formula_moiety         'C30 H18'
_chemical_formula_sum            'C30 H18'
_chemical_formula_weight         378.44

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Iba2 '

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

_cell_length_a                   17.0600(14)
_cell_length_b                   29.727(3)
_cell_length_c                   7.9426(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4028.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1652
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.247
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8360
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3455
_reflns_number_gt                1986
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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 > 2σ(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)+(0.0859P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         3455
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003

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 0.9084(2) 0.08384(13) -0.0649(5) 0.0535(10) Uani 1 1 d . . .
H1 H 0.9336 0.1038 0.0073 0.064 Uiso 1 1 calc R . .
C2 C 0.9501(2) 0.06292(15) -0.1895(6) 0.0691(13) Uani 1 1 d . . .
H2 H 1.0036 0.0683 -0.1994 0.083 Uiso 1 1 calc R . .
C3 C 0.9131(3) 0.03351(17) -0.3025(6) 0.0707(14) Uani 1 1 d . . .
H3 H 0.9421 0.0199 -0.3875 0.085 Uiso 1 1 calc R . .
C4 C 0.8367(3) 0.02492(14) -0.2890(5) 0.0607(12) Uani 1 1 d . . .
H4 H 0.8132 0.0055 -0.3656 0.073 Uiso 1 1 calc R . .
C5 C 0.5861(3) 0.04090(15) 0.0078(6) 0.0676(13) Uani 1 1 d . . .
H5 H 0.5630 0.0204 -0.0655 0.081 Uiso 1 1 calc R . .
C6 C 0.5426(3) 0.05908(18) 0.1324(7) 0.0774(15) Uani 1 1 d . . .
H6 H 0.4900 0.0516 0.1428 0.093 Uiso 1 1 calc R . .
C7 C 0.5764(2) 0.08884(18) 0.2444(7) 0.0755(14) Uani 1 1 d . . .
H7 H 0.5461 0.1010 0.3305 0.091 Uiso 1 1 calc R . .
C8 C 0.6533(2) 0.10073(15) 0.2310(6) 0.0627(12) Uani 1 1 d . . .
H8 H 0.6745 0.1208 0.3083 0.075 Uiso 1 1 calc R . .
C9 C 0.7814(2) 0.09489(12) 0.0851(4) 0.0410(9) Uani 1 1 d . . .
C10 C 0.7111(2) 0.03430(13) -0.1418(5) 0.0554(10) Uani 1 1 d . . .
H10 H 0.6879 0.0146 -0.2179 0.066 Uiso 1 1 calc R . .
C11 C 0.6662(2) 0.05226(12) -0.0139(5) 0.0492(10) Uani 1 1 d . . .
C12 C 0.7015(2) 0.08322(13) 0.1022(5) 0.0444(9) Uani 1 1 d . . .
C13 C 0.8263(2) 0.07535(12) -0.0445(4) 0.0436(9) Uani 1 1 d . . .
C14 C 0.7902(2) 0.04478(12) -0.1602(5) 0.0477(10) Uani 1 1 d . . .
C15 C 0.8179(2) 0.12628(12) 0.2085(4) 0.0444(9) Uani 1 1 d . . .
C16 C 0.8415(3) 0.10977(14) 0.3651(5) 0.0606(12) Uani 1 1 d . . .
H16 H 0.8344 0.0794 0.3894 0.073 Uiso 1 1 calc R . .
C17 C 0.8750(3) 0.13728(15) 0.4840(5) 0.0725(14) Uani 1 1 d . . .
H17 H 0.8896 0.1252 0.5874 0.087 Uiso 1 1 calc R . .
C18 C 0.8874(2) 0.18255(15) 0.4531(5) 0.0599(11) Uani 1 1 d . . .
C19 C 0.9220(3) 0.21325(19) 0.5745(6) 0.0805(15) Uani 1 1 d . . .
H19 H 0.9387 0.2021 0.6778 0.097 Uiso 1 1 calc R . .
C20 C 0.9305(3) 0.2570(2) 0.5422(7) 0.0839(16) Uani 1 1 d . . .
H20 H 0.9545 0.2752 0.6223 0.101 Uiso 1 1 calc R . .
C21 C 0.9042(3) 0.27669(16) 0.3893(6) 0.0661(13) Uani 1 1 d . . .
C22 C 0.9097(3) 0.32287(18) 0.3581(9) 0.0918(18) Uani 1 1 d . . .
H22 H 0.9314 0.3417 0.4393 0.110 Uiso 1 1 calc R . .
C23 C 0.8838(4) 0.3406(2) 0.2104(12) 0.121(3) Uani 1 1 d . . .
H23 H 0.8878 0.3714 0.1911 0.145 Uiso 1 1 calc R . .
C24 C 0.8514(4) 0.31306(18) 0.0891(9) 0.111(2) Uani 1 1 d . . .
H24 H 0.8331 0.3257 -0.0106 0.134 Uiso 1 1 calc R . .
C25 C 0.8453(3) 0.26602(16) 0.1128(6) 0.0712(13) Uani 1 1 d . . .
C26 C 0.8124(3) 0.23621(16) -0.0105(6) 0.0766(14) Uani 1 1 d . . .
H26 H 0.7962 0.2480 -0.1133 0.092 Uiso 1 1 calc R . .
C27 C 0.8043(2) 0.19190(14) 0.0173(6) 0.0600(11) Uani 1 1 d . . .
H27 H 0.7828 0.1738 -0.0663 0.072 Uiso 1 1 calc R . .
C28 C 0.8280(2) 0.17208(12) 0.1733(5) 0.0419(9) Uani 1 1 d . . .
C29 C 0.8630(2) 0.20088(13) 0.2972(5) 0.0468(10) Uani 1 1 d . . .
C30 C 0.8713(2) 0.24778(14) 0.2652(6) 0.0539(11) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.368(6) . ?
C1 C13 1.432(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.332(6) . ?
C3 H3 0.9300 . ?
C4 C14 1.423(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.349(7) . ?
C5 C11 1.418(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(6) . ?
C7 H7 0.9300 . ?
C8 C12 1.412(6) . ?
C8 H8 0.9300 . ?
C9 C13 1.408(5) . ?
C9 C12 1.413(5) . ?
C9 C15 1.490(5) . ?
C10 C11 1.380(5) . ?
C10 C14 1.392(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.435(5) . ?
C13 C14 1.432(5) . ?
C15 C16 1.396(6) . ?
C15 C28 1.400(5) . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C29 1.415(6) . ?
C18 C19 1.453(6) . ?
C19 C20 1.333(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.421(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(7) . ?
C21 C30 1.423(6) . ?
C22 C23 1.361(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.415(7) . ?
C24 H24 0.9300 . ?
C25 C30 1.399(6) . ?
C25 C26 1.435(6) . ?
C26 C27 1.343(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.431(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.435(5) . ?
C29 C30 1.424(5) . ?

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 C13 120.7(4) . . ?
C2 C1 H1 119.7 . . ?
C13 C1 H1 119.7 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C14 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C14 C4 H4 119.2 . . ?
C6 C5 C11 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C11 C5 H5 119.2 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C12 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C12 C8 H8 119.3 . . ?
C13 C9 C12 119.6(3) . . ?
C13 C9 C15 120.8(3) . . ?
C12 C9 C15 119.6(3) . . ?
C11 C10 C14 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C14 C10 H10 119.0 . . ?
C10 C11 C5 122.2(4) . . ?
C10 C11 C12 119.2(3) . . ?
C5 C11 C12 118.6(4) . . ?
C8 C12 C9 122.8(3) . . ?
C8 C12 C11 117.2(3) . . ?
C9 C12 C11 120.1(3) . . ?
C9 C13 C14 119.8(3) . . ?
C9 C13 C1 122.8(3) . . ?
C14 C13 C1 117.4(3) . . ?
C10 C14 C4 121.5(4) . . ?
C10 C14 C13 119.5(3) . . ?
C4 C14 C13 119.0(4) . . ?
C16 C15 C28 118.9(3) . . ?
C16 C15 C9 119.1(3) . . ?
C28 C15 C9 121.9(3) . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C29 119.0(4) . . ?
C17 C18 C19 123.7(4) . . ?
C29 C18 C19 117.3(4) . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 122.1(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 122.3(5) . . ?
C22 C21 C30 119.8(5) . . ?
C20 C21 C30 117.9(4) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C30 C25 C24 118.3(5) . . ?
C30 C25 C26 118.4(4) . . ?
C24 C25 C26 123.3(5) . . ?
C27 C26 C25 122.3(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C15 C28 C27 122.6(3) . . ?
C15 C28 C29 119.6(3) . . ?
C27 C28 C29 117.8(3) . . ?
C18 C29 C30 120.3(4) . . ?
C18 C29 C28 119.5(3) . . ?
C30 C29 C28 120.2(3) . . ?
C25 C30 C21 119.4(4) . . ?
C25 C30 C29 120.2(4) . . ?
C21 C30 C29 120.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 1.5(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C14 -0.4(7) . . . . ?
C11 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C6 C7 C8 C12 0.1(7) . . . . ?
C14 C10 C11 C5 -178.5(4) . . . . ?
C14 C10 C11 C12 1.0(5) . . . . ?
C6 C5 C11 C10 -179.3(4) . . . . ?
C6 C5 C11 C12 1.2(6) . . . . ?
C7 C8 C12 C9 -180.0(4) . . . . ?
C7 C8 C12 C11 -0.1(6) . . . . ?
C13 C9 C12 C8 178.7(4) . . . . ?
C15 C9 C12 C8 1.1(5) . . . . ?
C13 C9 C12 C11 -1.1(5) . . . . ?
C15 C9 C12 C11 -178.7(3) . . . . ?
C10 C11 C12 C8 180.0(4) . . . . ?
C5 C11 C12 C8 -0.5(5) . . . . ?
C10 C11 C12 C9 -0.2(5) . . . . ?
C5 C11 C12 C9 179.3(4) . . . . ?
C12 C9 C13 C14 1.6(5) . . . . ?
C15 C9 C13 C14 179.1(3) . . . . ?
C12 C9 C13 C1 -176.9(3) . . . . ?
C15 C9 C13 C1 0.6(5) . . . . ?
C2 C1 C13 C9 177.9(4) . . . . ?
C2 C1 C13 C14 -0.7(5) . . . . ?
C11 C10 C14 C4 177.8(4) . . . . ?
C11 C10 C14 C13 -0.5(5) . . . . ?
C3 C4 C14 C10 -177.2(4) . . . . ?
C3 C4 C14 C13 1.2(6) . . . . ?
C9 C13 C14 C10 -0.8(5) . . . . ?
C1 C13 C14 C10 177.8(3) . . . . ?
C9 C13 C14 C4 -179.2(3) . . . . ?
C1 C13 C14 C4 -0.6(5) . . . . ?
C13 C9 C15 C16 -97.7(4) . . . . ?
C12 C9 C15 C16 79.8(5) . . . . ?
C13 C9 C15 C28 83.5(4) . . . . ?
C12 C9 C15 C28 -99.0(4) . . . . ?
C28 C15 C16 C17 -0.7(6) . . . . ?
C9 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C29 1.7(7) . . . . ?
C16 C17 C18 C19 179.6(4) . . . . ?
C17 C18 C19 C20 -177.7(5) . . . . ?
C29 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 2.0(9) . . . . ?
C19 C20 C21 C22 177.0(5) . . . . ?
C19 C20 C21 C30 -3.1(7) . . . . ?
C20 C21 C22 C23 -179.8(6) . . . . ?
C30 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C25 -1.0(11) . . . . ?
C23 C24 C25 C30 1.5(9) . . . . ?
C23 C24 C25 C26 -179.6(6) . . . . ?
C30 C25 C26 C27 1.6(7) . . . . ?
C24 C25 C26 C27 -177.2(5) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C16 C15 C28 C27 -178.9(4) . . . . ?
C9 C15 C28 C27 -0.1(5) . . . . ?
C16 C15 C28 C29 0.8(5) . . . . ?
C9 C15 C28 C29 179.6(3) . . . . ?
C26 C27 C28 C15 177.8(4) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C17 C18 C29 C30 176.8(4) . . . . ?
C19 C18 C29 C30 -1.2(6) . . . . ?
C17 C18 C29 C28 -1.6(6) . . . . ?
C19 C18 C29 C28 -179.6(4) . . . . ?
C15 C28 C29 C18 0.4(5) . . . . ?
C27 C28 C29 C18 -179.9(4) . . . . ?
C15 C28 C29 C30 -178.0(3) . . . . ?
C27 C28 C29 C30 1.7(5) . . . . ?
C24 C25 C30 C21 -1.2(7) . . . . ?
C26 C25 C30 C21 179.9(4) . . . . ?
C24 C25 C30 C29 177.2(5) . . . . ?
C26 C25 C30 C29 -1.7(6) . . . . ?
C22 C21 C30 C25 0.3(6) . . . . ?
C20 C21 C30 C25 -179.6(4) . . . . ?
C22 C21 C30 C29 -178.0(4) . . . . ?
C20 C21 C30 C29 2.1(6) . . . . ?
C18 C29 C30 C25 -178.3(4) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C18 C29 C30 C21 0.0(5) . . . . ?
C28 C29 C30 C21 178.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.107
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate and dichloromethane'
_exptl_crystal_preparation       Luminescent
_database_code_depnum_ccdc_archive 'CCDC 1001196'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_0195_270513_mh_sbm_01_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-(anthracen-9-yl)pyrene
_chemical_name_common            ?
_chemical_melting_point          250
_chemical_formula_moiety         'C30 H18'
_chemical_formula_sum            'C30 H18'
_chemical_formula_weight         378.44

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   7.357(5)
_cell_length_b                   10.583(5)
_cell_length_c                   25.606(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.097(5)
_cell_angle_gamma                90.00
_cell_volume                     1982.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5564
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      32.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.267
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9858
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16895
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3499
_reflns_number_gt                2646
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2σ(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)+(0.0704P)²+0.3924P] 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         3499
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 1.0379(2) 0.17623(17) 0.49916(6) 0.0511(4) Uani 1 1 d . . .
H1 H 0.9494 0.1146 0.4909 0.061 Uiso 1 1 calc R . .
C2 C 1.1672(3) 0.1577(2) 0.54026(7) 0.0631(5) Uani 1 1 d . . .
H2 H 1.1667 0.0833 0.5596 0.076 Uiso 1 1 calc R . .
C3 C 1.3026(3) 0.2499(2) 0.55411(7) 0.0641(5) Uani 1 1 d . . .
H3 H 1.3895 0.2361 0.5826 0.077 Uiso 1 1 calc R . .
C4 C 1.3065(2) 0.3576(2) 0.52617(7) 0.0561(5) Uani 1 1 d . . .
H4 H 1.3963 0.4175 0.5358 0.067 Uiso 1 1 calc R . .
C5 C 1.0487(3) 0.62923(17) 0.37998(7) 0.0575(5) Uani 1 1 d . . .
H5 H 1.1419 0.6878 0.3878 0.069 Uiso 1 1 calc R . .
C6 C 0.9169(3) 0.65326(18) 0.34028(8) 0.0636(5) Uani 1 1 d . . .
H6 H 0.9198 0.7279 0.3212 0.076 Uiso 1 1 calc R . .
C7 C 0.7754(3) 0.56554(18) 0.32784(7) 0.0607(5) Uani 1 1 d . . .
H7 H 0.6846 0.5831 0.3007 0.073 Uiso 1 1 calc R . .
C8 C 0.7692(2) 0.45560(17) 0.35490(6) 0.0506(4) Uani 1 1 d . . .
H8 H 0.6743 0.3990 0.3459 0.061 Uiso 1 1 calc R . .
C9 C 0.9022(2) 0.31194(14) 0.42563(5) 0.0376(4) Uani 1 1 d . . .
C10 C 1.1781(2) 0.49130(16) 0.45222(6) 0.0479(4) Uani 1 1 d . . .
H10 H 1.2703 0.5502 0.4608 0.057 Uiso 1 1 calc R . .
C11 C 1.0478(2) 0.51589(15) 0.41007(6) 0.0440(4) Uani 1 1 d . . .
C12 C 0.9054(2) 0.42505(15) 0.39688(6) 0.0400(4) Uani 1 1 d . . .
C13 C 1.0354(2) 0.28885(15) 0.46831(6) 0.0397(4) Uani 1 1 d . . .
C14 C 1.1753(2) 0.38175(16) 0.48197(6) 0.0439(4) Uani 1 1 d . . .
C15 C 0.7579(2) 0.21518(14) 0.40978(6) 0.0383(4) Uani 1 1 d . . .
C16 C 0.6078(2) 0.20143(17) 0.43814(6) 0.0511(4) Uani 1 1 d . . .
H16 H 0.5994 0.2520 0.4675 0.061 Uiso 1 1 calc R . .
C17 C 0.4708(2) 0.11478(18) 0.42387(7) 0.0537(5) Uani 1 1 d . . .
H17 H 0.3728 0.1080 0.4438 0.064 Uiso 1 1 calc R . .
C18 C 0.4771(2) 0.03744(15) 0.38010(6) 0.0422(4) Uani 1 1 d . . .
C19 C 0.3379(2) -0.05372(18) 0.36350(7) 0.0539(5) Uani 1 1 d . . .
H19 H 0.2376 -0.0617 0.3825 0.065 Uiso 1 1 calc R . .
C20 C 0.3487(2) -0.12745(17) 0.32143(7) 0.0538(5) Uani 1 1 d . . .
H20 H 0.2558 -0.1853 0.3120 0.065 Uiso 1 1 calc R . .
C21 C 0.4999(2) -0.11941(15) 0.29059(6) 0.0439(4) Uani 1 1 d . . .
C22 C 0.5149(3) -0.19536(16) 0.24665(7) 0.0543(5) Uani 1 1 d . . .
H22 H 0.4251 -0.2553 0.2370 0.065 Uiso 1 1 calc R . .
C23 C 0.6604(3) -0.18303(18) 0.21744(7) 0.0594(5) Uani 1 1 d . . .
H23 H 0.6671 -0.2342 0.1882 0.071 Uiso 1 1 calc R . .
C24 C 0.7967(3) -0.09576(17) 0.23100(7) 0.0533(4) Uani 1 1 d . . .
H24 H 0.8937 -0.0884 0.2107 0.064 Uiso 1 1 calc R . .
C25 C 0.7901(2) -0.01816(14) 0.27514(6) 0.0399(4) Uani 1 1 d . . .
C26 C 0.9296(2) 0.07185(16) 0.29144(6) 0.0444(4) Uani 1 1 d . . .
H26 H 1.0289 0.0801 0.2720 0.053 Uiso 1 1 calc R . .
C27 C 0.9212(2) 0.14531(15) 0.33430(6) 0.0398(4) Uani 1 1 d . . .
H27 H 1.0153 0.2021 0.3438 0.048 Uiso 1 1 calc R . .
C28 C 0.77019(19) 0.13779(14) 0.36553(5) 0.0341(3) Uani 1 1 d . . .
C29 C 0.62943(19) 0.04867(13) 0.35042(5) 0.0341(3) Uani 1 1 d . . .
C30 C 0.6396(2) -0.02957(13) 0.30540(5) 0.0358(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.355(2) . ?
C1 C13 1.429(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.412(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.348(3) . ?
C3 H3 0.9300 . ?
C4 C14 1.430(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(3) . ?
C5 C11 1.426(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.357(3) . ?
C7 H7 0.9300 . ?
C8 C12 1.427(2) . ?
C8 H8 0.9300 . ?
C9 C12 1.407(2) . ?
C9 C13 1.410(2) . ?
C9 C15 1.500(2) . ?
C10 C14 1.389(2) . ?
C10 C11 1.390(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.435(2) . ?
C13 C14 1.439(2) . ?
C15 C16 1.392(2) . ?
C15 C28 1.409(2) . ?
C16 C17 1.383(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(2) . ?
C17 H17 0.9300 . ?
C18 C29 1.424(2) . ?
C18 C19 1.438(2) . ?
C19 C20 1.339(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.433(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(2) . ?
C21 C30 1.422(2) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(2) . ?
C24 H24 0.9300 . ?
C25 C30 1.422(2) . ?
C25 C26 1.430(2) . ?
C26 C27 1.352(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.438(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.424(2) . ?
C29 C30 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
C2 C1 C13 121.10(18) . . ?
C2 C1 H1 119.4 . . ?
C13 C1 H1 119.4 . . ?
C1 C2 C3 120.88(19) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.33(17) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C14 121.36(18) . . ?
C3 C4 H4 119.3 . . ?
C14 C4 H4 119.3 . . ?
C6 C5 C11 121.33(18) . . ?
C6 C5 H5 119.3 . . ?
C11 C5 H5 119.3 . . ?
C5 C6 C7 120.06(18) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.94(18) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C12 121.34(17) . . ?
C7 C8 H8 119.3 . . ?
C12 C8 H8 119.3 . . ?
C12 C9 C13 120.29(14) . . ?
C12 C9 C15 119.36(13) . . ?
C13 C9 C15 120.35(14) . . ?
C14 C10 C11 122.19(15) . . ?
C14 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C5 122.30(16) . . ?
C10 C11 C12 118.91(15) . . ?
C5 C11 C12 118.79(16) . . ?
C9 C12 C8 122.53(15) . . ?
C9 C12 C11 119.94(14) . . ?
C8 C12 C11 117.52(15) . . ?
C9 C13 C1 122.70(15) . . ?
C9 C13 C14 119.35(15) . . ?
C1 C13 C14 117.94(14) . . ?
C10 C14 C4 122.33(16) . . ?
C10 C14 C13 119.29(15) . . ?
C4 C14 C13 118.38(16) . . ?
C16 C15 C28 118.74(14) . . ?
C16 C15 C9 120.55(14) . . ?
C28 C15 C9 120.71(13) . . ?
C17 C16 C15 121.86(15) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 121.09(15) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C29 118.43(14) . . ?
C17 C18 C19 123.25(15) . . ?
C29 C18 C19 118.32(15) . . ?
C20 C19 C18 121.82(16) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 121.62(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C30 118.85(16) . . ?
C22 C21 C20 122.84(15) . . ?
C30 C21 C20 118.31(15) . . ?
C23 C22 C21 121.09(16) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.87(17) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.54(17) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C30 119.03(15) . . ?
C24 C25 C26 122.68(15) . . ?
C30 C25 C26 118.28(14) . . ?
C27 C26 C25 121.77(15) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 121.63(14) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C15 C28 C29 119.79(13) . . ?
C15 C28 C27 122.30(13) . . ?
C29 C28 C27 117.91(13) . . ?
C28 C29 C18 120.08(14) . . ?
C28 C29 C30 120.30(13) . . ?
C18 C29 C30 119.62(14) . . ?
C25 C30 C21 119.61(14) . . ?
C25 C30 C29 120.09(13) . . ?
C21 C30 C29 120.30(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C14 -0.2(3) . . . . ?
C11 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C12 0.1(3) . . . . ?
C14 C10 C11 C5 178.99(15) . . . . ?
C14 C10 C11 C12 0.0(2) . . . . ?
C6 C5 C11 C10 -177.65(17) . . . . ?
C6 C5 C11 C12 1.3(3) . . . . ?
C13 C9 C12 C8 -177.10(14) . . . . ?
C15 C9 C12 C8 4.1(2) . . . . ?
C13 C9 C12 C11 1.7(2) . . . . ?
C15 C9 C12 C11 -177.09(13) . . . . ?
C7 C8 C12 C9 179.89(16) . . . . ?
C7 C8 C12 C11 1.0(2) . . . . ?
C10 C11 C12 C9 -1.6(2) . . . . ?
C5 C11 C12 C9 179.42(14) . . . . ?
C10 C11 C12 C8 177.32(15) . . . . ?
C5 C11 C12 C8 -1.7(2) . . . . ?
C12 C9 C13 C1 179.44(14) . . . . ?
C15 C9 C13 C1 -1.7(2) . . . . ?
C12 C9 C13 C14 -0.4(2) . . . . ?
C15 C9 C13 C14 178.46(13) . . . . ?
C2 C1 C13 C9 -179.38(16) . . . . ?
C2 C1 C13 C14 0.4(2) . . . . ?
C11 C10 C14 C4 -178.39(15) . . . . ?
C11 C10 C14 C13 1.3(2) . . . . ?
C3 C4 C14 C10 -179.14(16) . . . . ?
C3 C4 C14 C13 1.1(2) . . . . ?
C9 C13 C14 C10 -1.2(2) . . . . ?
C1 C13 C14 C10 179.02(14) . . . . ?
C9 C13 C14 C4 178.58(14) . . . . ?
C1 C13 C14 C4 -1.2(2) . . . . ?
C12 C9 C15 C16 -103.16(18) . . . . ?
C13 C9 C15 C16 78.00(19) . . . . ?
C12 C9 C15 C28 75.90(19) . . . . ?
C13 C9 C15 C28 -102.94(17) . . . . ?
C28 C15 C16 C17 -0.4(3) . . . . ?
C9 C15 C16 C17 178.70(16) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C29 0.6(3) . . . . ?
C16 C17 C18 C19 -179.74(16) . . . . ?
C17 C18 C19 C20 -179.47(17) . . . . ?
C29 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 179.78(17) . . . . ?
C19 C20 C21 C30 -0.6(2) . . . . ?
C30 C21 C22 C23 -1.0(2) . . . . ?
C20 C21 C22 C23 178.70(16) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C30 -0.8(2) . . . . ?
C23 C24 C25 C26 178.70(16) . . . . ?
C24 C25 C26 C27 -179.62(16) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C16 C15 C28 C29 0.6(2) . . . . ?
C9 C15 C28 C29 -178.46(12) . . . . ?
C16 C15 C28 C27 -179.58(14) . . . . ?
C9 C15 C28 C27 1.3(2) . . . . ?
C26 C27 C28 C15 -178.91(15) . . . . ?
C26 C27 C28 C29 0.9(2) . . . . ?
C15 C28 C29 C18 -0.3(2) . . . . ?
C27 C28 C29 C18 179.91(13) . . . . ?
C15 C28 C29 C30 179.50(13) . . . . ?
C27 C28 C29 C30 -0.3(2) . . . . ?
C17 C18 C29 C28 -0.3(2) . . . . ?
C19 C18 C29 C28 179.98(14) . . . . ?
C17 C18 C29 C30 179.91(14) . . . . ?
C19 C18 C29 C30 0.2(2) . . . . ?
C24 C25 C30 C21 0.3(2) . . . . ?
C26 C25 C30 C21 -179.18(13) . . . . ?
C24 C25 C30 C29 -179.79(14) . . . . ?
C26 C25 C30 C29 0.7(2) . . . . ?
C22 C21 C30 C25 0.5(2) . . . . ?
C20 C21 C30 C25 -179.14(13) . . . . ?
C22 C21 C30 C29 -179.36(14) . . . . ?
C20 C21 C30 C29 1.0(2) . . . . ?
C28 C29 C30 C25 -0.5(2) . . . . ?
C18 C29 C30 C25 179.30(13) . . . . ?
C28 C29 C30 C21 179.42(12) . . . . ?
C18 C29 C30 C21 -0.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.041
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane and Dichloromethane'
_exptl_crystal_preparation       Luminescent
_database_code_depnum_ccdc_archive 'CCDC 1001197'
