# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

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#                                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.
#
#  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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_nr2008
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(E)-2-(4-(2-(anthracen-9-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H17 N3 O'
_chemical_formula_sum            'C26 H17 N3 O'
_chemical_compound_source        Synthetic
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_melting_point          523

_exptl_crystal_description       block
_exptl_crystal_colour            black

_diffrn_ambient_temperature      120(2)
_chemical_formula_weight         387.43

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
_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                   10.3685(7)
_cell_length_b                   26.7860(14)
_cell_length_c                   7.3961(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.892(8)
_cell_angle_gamma                90.00
_cell_volume                     1985.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2027
_cell_measurement_theta_min      3.2971
_cell_measurement_theta_max      66.9645
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_source_type              SuperNova
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            14424
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         67.07
_reflns_number_total             3539
_reflns_number_gt                2165
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'

_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)+(0.0550P)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     SHELXL
_refine_ls_extinction_coef       0.00066(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3539
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
O1 O 0.20322(17) 0.50307(6) 0.1992(3) 0.0299(5) Uani 1 1 d . . .
N1 N 0.2336(3) 0.62612(9) 0.0623(4) 0.0476(7) Uani 1 1 d . . .
N2 N 0.6359(3) 0.55962(8) 0.1849(4) 0.0414(7) Uani 1 1 d . . .
N3 N 0.6458(2) 0.43691(9) 0.3440(4) 0.0428(7) Uani 1 1 d . . .
C1 C 0.3347(2) 0.50619(9) 0.2156(4) 0.0261(6) Uani 1 1 d . . .
C2 C 0.3960(2) 0.45889(9) 0.2771(4) 0.0246(6) Uani 1 1 d . . .
C3 C 0.3005(2) 0.42543(9) 0.2921(4) 0.0236(6) Uani 1 1 d . . .
C4 C 0.1662(3) 0.45127(9) 0.2363(4) 0.0275(6) Uani 1 1 d . . .
C5 C 0.3871(3) 0.55015(9) 0.1734(4) 0.0296(6) Uani 1 1 d . . .
C6 C 0.3015(3) 0.59222(10) 0.1125(4) 0.0350(7) Uani 1 1 d . . .
C7 C 0.5248(3) 0.55517(9) 0.1821(4) 0.0307(6) Uani 1 1 d . . .
C8 C 0.5349(3) 0.44778(9) 0.3127(4) 0.0290(6) Uani 1 1 d . . .
C9 C 0.0928(3) 0.45521(10) 0.3888(4) 0.0350(7) Uani 1 1 d . . .
H9A H 0.1532 0.4686 0.5028 0.052 Uiso 1 1 calc R . .
H9B H 0.0617 0.4220 0.4144 0.052 Uiso 1 1 calc R . .
H9C H 0.0160 0.4776 0.3475 0.052 Uiso 1 1 calc R . .
C10 C 0.0804(3) 0.43235(9) 0.0494(4) 0.0322(7) Uani 1 1 d . . .
H10A H 0.0004 0.4532 0.0098 0.048 Uiso 1 1 calc R . .
H10B H 0.0541 0.3977 0.0631 0.048 Uiso 1 1 calc R . .
H10C H 0.1316 0.4340 -0.0450 0.048 Uiso 1 1 calc R . .
C11 C 0.3232(3) 0.37373(9) 0.3361(4) 0.0250(6) Uani 1 1 d . . .
H11 H 0.4127 0.3621 0.3616 0.030 Uiso 1 1 calc R . .
C12 C 0.2280(2) 0.33983(9) 0.3446(4) 0.0250(6) Uani 1 1 d . . .
H12 H 0.1407 0.3526 0.3325 0.030 Uiso 1 1 calc R . .
C13 C 0.2437(2) 0.28617(9) 0.3701(4) 0.0227(6) Uani 1 1 d . . .
C14 C 0.3632(2) 0.26377(9) 0.4758(4) 0.0229(6) Uani 1 1 d . . .
C15 C 0.4738(2) 0.29079(9) 0.5895(4) 0.0248(6) Uani 1 1 d . . .
H15 H 0.4665 0.3259 0.6016 0.030 Uiso 1 1 calc R . .
C16 C 0.5893(3) 0.26768(10) 0.6809(4) 0.0295(6) Uani 1 1 d . . .
H16 H 0.6611 0.2870 0.7532 0.035 Uiso 1 1 calc R . .
C17 C 0.6038(3) 0.21526(10) 0.6696(4) 0.0292(6) Uani 1 1 d . . .
H17 H 0.6861 0.1996 0.7290 0.035 Uiso 1 1 calc R . .
C18 C 0.4985(3) 0.18757(9) 0.5725(4) 0.0274(6) Uani 1 1 d . . .
H18 H 0.5070 0.1523 0.5689 0.033 Uiso 1 1 calc R . .
C19 C 0.3760(2) 0.21028(9) 0.4764(4) 0.0232(6) Uani 1 1 d . . .
C20 C 0.2683(2) 0.18140(9) 0.3818(4) 0.0241(6) Uani 1 1 d . . .
H20 H 0.2778 0.1461 0.3826 0.029 Uiso 1 1 calc R . .
C21 C 0.1471(2) 0.20227(9) 0.2860(4) 0.0231(6) Uani 1 1 d . . .
C22 C 0.0378(3) 0.17160(10) 0.1939(4) 0.0285(6) Uani 1 1 d . . .
H22 H 0.0472 0.1363 0.2016 0.034 Uiso 1 1 calc R . .
C23 C -0.0794(3) 0.19156(10) 0.0955(4) 0.0309(7) Uani 1 1 d . . .
H23 H -0.1517 0.1705 0.0363 0.037 Uiso 1 1 calc R . .
C24 C -0.0926(3) 0.24417(10) 0.0820(4) 0.0301(6) Uani 1 1 d . . .
H24 H -0.1743 0.2583 0.0121 0.036 Uiso 1 1 calc R . .
C25 C 0.0094(2) 0.27481(10) 0.1673(4) 0.0260(6) Uani 1 1 d . . .
H25 H -0.0021 0.3099 0.1535 0.031 Uiso 1 1 calc R . .
C26 C 0.1332(3) 0.25569(9) 0.2770(4) 0.0233(6) 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
O1 C1 1.340(3) . ?
O1 C4 1.484(3) . ?
N1 C6 1.150(4) . ?
N2 C7 1.153(3) . ?
N3 C8 1.151(3) . ?
C1 C2 1.438(3) . ?
C1 C5 1.366(3) . ?
C2 C3 1.361(3) . ?
C2 C8 1.427(4) . ?
C3 C4 1.514(3) . ?
C3 C11 1.428(3) . ?
C4 C9 1.518(4) . ?
C4 C10 1.526(4) . ?
C5 C6 1.434(4) . ?
C5 C7 1.419(4) . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11 0.950 . ?
C11 C12 1.355(3) . ?
C12 H12 0.950 . ?
C12 C13 1.453(3) . ?
C13 C14 1.417(3) . ?
C13 C26 1.431(3) . ?
C14 C15 1.432(3) . ?
C14 C19 1.439(3) . ?
C15 H15 0.950 . ?
C15 C16 1.363(4) . ?
C16 H16 0.950 . ?
C16 C17 1.417(4) . ?
C17 H17 0.950 . ?
C17 C18 1.362(4) . ?
C18 H18 0.950 . ?
C18 C19 1.423(3) . ?
C19 C20 1.390(3) . ?
C20 H20 0.950 . ?
C20 C21 1.392(3) . ?
C21 C22 1.423(3) . ?
C21 C26 1.438(3) . ?
C22 H22 0.950 . ?
C22 C23 1.355(4) . ?
C23 H23 0.950 . ?
C23 C24 1.417(4) . ?
C24 H24 0.950 . ?
C24 C25 1.360(4) . ?
C25 H25 0.950 . ?
C25 C26 1.425(3) . ?

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 O1 C4 110.29(18) . . ?
O1 C1 C2 109.3(2) . . ?
O1 C1 C5 119.2(2) . . ?
C2 C1 C5 131.5(2) . . ?
C1 C2 C3 109.5(2) . . ?
C1 C2 C8 125.8(2) . . ?
C3 C2 C8 124.6(2) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 C11 125.2(2) . . ?
C4 C3 C11 126.3(2) . . ?
O1 C4 C3 102.41(19) . . ?
O1 C4 C9 106.0(2) . . ?
O1 C4 C10 105.1(2) . . ?
C3 C4 C9 115.5(2) . . ?
C3 C4 C10 112.1(2) . . ?
C9 C4 C10 114.1(2) . . ?
C1 C5 C6 119.9(2) . . ?
C1 C5 C7 121.7(2) . . ?
C6 C5 C7 118.3(2) . . ?
N1 C6 C5 179.3(3) . . ?
N2 C7 C5 178.4(3) . . ?
N3 C8 C2 177.2(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 117.2 . . ?
C3 C11 C12 125.5(2) . . ?
H11 C11 C12 117.2 . . ?
C11 C12 H12 116.2 . . ?
C11 C12 C13 127.6(2) . . ?
H12 C12 C13 116.2 . . ?
C12 C13 C14 122.9(2) . . ?
C12 C13 C26 116.9(2) . . ?
C14 C13 C26 120.2(2) . . ?
C13 C14 C15 124.4(2) . . ?
C13 C14 C19 119.3(2) . . ?
C15 C14 C19 116.2(2) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(2) . . ?
H15 C15 C16 119.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
H16 C16 C17 119.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(2) . . ?
H17 C17 C18 120.4 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(2) . . ?
H18 C18 C19 119.3 . . ?
C14 C19 C18 119.8(2) . . ?
C14 C19 C20 119.4(2) . . ?
C18 C19 C20 120.8(2) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(2) . . ?
H20 C20 C21 118.8 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 C26 119.3(2) . . ?
C22 C21 C26 119.6(2) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(2) . . ?
H22 C22 C23 119.2 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
H23 C23 C24 120.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
H24 C24 C25 119.4 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(2) . . ?
H25 C25 C26 119.1 . . ?
C13 C26 C21 119.2(2) . . ?
C13 C26 C25 124.1(2) . . ?
C21 C26 C25 116.7(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
C4 O1 C1 C2 -4.2(3) . . . . ?
C4 O1 C1 C5 175.3(2) . . . . ?
O1 C1 C2 C3 2.3(3) . . . . ?
O1 C1 C2 C8 -179.2(3) . . . . ?
C5 C1 C2 C3 -177.0(3) . . . . ?
C5 C1 C2 C8 1.4(5) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C11 175.1(3) . . . . ?
C8 C2 C3 C4 -178.0(3) . . . . ?
C8 C2 C3 C11 -3.4(5) . . . . ?
C1 O1 C4 C3 4.2(3) . . . . ?
C1 O1 C4 C9 125.7(2) . . . . ?
C1 O1 C4 C10 -113.1(2) . . . . ?
C2 C3 C4 O1 -2.7(3) . . . . ?
C2 C3 C4 C9 -117.4(2) . . . . ?
C2 C3 C4 C10 109.5(3) . . . . ?
C11 C3 C4 O1 -177.3(2) . . . . ?
C11 C3 C4 C9 68.0(3) . . . . ?
C11 C3 C4 C10 -65.1(3) . . . . ?
O1 C1 C5 C6 0.0(4) . . . . ?
O1 C1 C5 C7 -177.8(3) . . . . ?
C2 C1 C5 C6 179.4(3) . . . . ?
C2 C1 C5 C7 1.5(5) . . . . ?
C1 C5 C6 N1 -144(29) . . . . ?
C7 C5 C6 N1 34(29) . . . . ?
C1 C5 C7 N2 125(11) . . . . ?
C6 C5 C7 N2 -53(11) . . . . ?
C1 C2 C8 N3 175(7) . . . . ?
C3 C2 C8 N3 -7(7) . . . . ?
C2 C3 C11 C12 -177.5(3) . . . . ?
C4 C3 C11 C12 -3.7(4) . . . . ?
C3 C11 C12 C13 173.3(3) . . . . ?
C11 C12 C13 C14 31.6(4) . . . . ?
C11 C12 C13 C26 -146.1(3) . . . . ?
C12 C13 C14 C15 9.0(4) . . . . ?
C12 C13 C14 C19 -172.8(2) . . . . ?
C26 C13 C14 C15 -173.2(2) . . . . ?
C26 C13 C14 C19 4.9(4) . . . . ?
C13 C14 C15 C16 -176.5(3) . . . . ?
C19 C14 C15 C16 5.3(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 -2.9(4) . . . . ?
C16 C17 C18 C19 2.4(4) . . . . ?
C17 C18 C19 C14 1.9(4) . . . . ?
C17 C18 C19 C20 -178.4(3) . . . . ?
C13 C14 C19 C18 176.1(2) . . . . ?
C13 C14 C19 C20 -3.6(4) . . . . ?
C15 C14 C19 C18 -5.6(4) . . . . ?
C15 C14 C19 C20 174.7(2) . . . . ?
C14 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C20 C21 -179.9(3) . . . . ?
C19 C20 C21 C22 -178.6(3) . . . . ?
C19 C20 C21 C26 2.6(4) . . . . ?
C20 C21 C22 C23 -178.0(3) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C13 -179.8(3) . . . . ?
C24 C25 C26 C21 2.8(4) . . . . ?
C12 C13 C26 C21 175.3(2) . . . . ?
C12 C13 C26 C25 -2.0(4) . . . . ?
C14 C13 C26 C21 -2.5(4) . . . . ?
C14 C13 C26 C25 -179.8(3) . . . . ?
C20 C21 C26 C13 -1.3(4) . . . . ?
C20 C21 C26 C25 176.3(2) . . . . ?
C22 C21 C26 C13 180.0(2) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051





_database_code_depnum_ccdc_archive 'CCDC 933499'
#######################################################################
#
#                 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_nr2028
_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
(E)-2-(3-cyano-5,5-dimethyl-4-(2-(pyren-1-yl)vinyl)furan-2(5H)-ylidene)malononitrile
_chemical_formula_moiety         'C28 H19 N3 O, C H2 Cl2'
_chemical_formula_sum            'C29 H21 Cl2 N3 O'
_chemical_compound_source        Synthetic
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_melting_point          603

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent pale purple'

_diffrn_ambient_temperature      120(2)
_chemical_formula_weight         498.39

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.424(4)
_cell_length_b                   15.2492(19)
_cell_length_c                   6.8252(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.75
_cell_angle_gamma                90
_cell_volume                     2306.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2765
_cell_measurement_theta_min      3.5157
_cell_measurement_theta_max      51.9205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    2.761
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_source_type              SuperNova
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            20014
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         53.260
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.612
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.612
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.612
_reflns_number_total             2555
_reflns_number_gt                1810
_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       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'

_refine_special_details          
;
 The checkCIF alerts are too numerous for individual reply.  This section should
be considered as a reply to all checkCIF alerts concerning structure quality.

This compound has been submitted for analysis numerous times and on each 
occasion the observed diffraction pattern was too badly streaked, a likely 
result of plate stacking faults, to allow for a reasonable unit cell 
determination.  On this occasion the measured diffraction was sufficient to 
allow for a unit cell determination and subsequently a full data collection.  
The measured data set was very weak; with 30 second exposures using copper 
radiation a maximum resolution of 1.3 A was achieved.  The data set was thus 
cut at this resolution.

The asymmetric unit of nr2028 is shown in Figure 1.  The data quality are 
sufficient to allow for unambiguous identification of the covalently-bonded 
species in the asymmetric unit.  Refinement, however, is not straightforward 
and the poor quality of data gives very high refinement residuals.  
Anisotropic refinement is only possible with an isotropic similarity restraint 
(ISOR 0.02) on all carbon atoms.  The C-Cl and Cl...Cl distances of the 
dichloromethane molecule were also restrained.  Space group identification was 
not unambiguous.  The molecule sits on a local mirror plane (with C9 on one 
side of the plane and C10 on the other), consistent with higher symmetry 
space group Cmca.  Indeed, this is suggested by ADDSYM/checkCIF.  However, a 
model in this space group does not refine well at all; most atoms become  
non-positive definite and the geometry of the molecule, particularly of the 
pyrene ring, becomes quite distorted.

Other than an essentially global isotropic similarity restraint no other 
restraints were applied to the main molecule, either to the geometry or the 
displacement parameters.  Small deviations from the chemical norm are 
entirely the result of poor quality data.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 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     SHELXL
_refine_ls_extinction_coef       0.0009(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2555
_refine_ls_number_parameters     319
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.2395
_refine_ls_R_factor_gt           0.2111
_refine_ls_wR_factor_ref         0.4819
_refine_ls_wR_factor_gt          0.4705
_refine_ls_goodness_of_fit_ref   2.793
_refine_ls_restrained_S_all      2.815
_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_multiplicity
_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 0.4472(4) 0.5693(5) 0.2219(14) 0.050(3) Uani 1 1 d . . . . .
N1 N 0.5560(6) 0.7310(6) 0.2791(18) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.3860(6) 0.8691(8) 0.1895(19) 0.062(4) Uani 1 1 d . . . . .
N3 N 0.2580(6) 0.7185(8) 0.128(3) 0.085(5) Uani 1 1 d . . . . .
C1 C 0.4125(7) 0.6411(9) 0.201(2) 0.045(4) Uani 1 1 d . U . . .
C2 C 0.3503(6) 0.6195(9) 0.167(2) 0.045(4) Uani 1 1 d . U . . .
C3 C 0.3467(6) 0.5236(9) 0.170(2) 0.049(4) Uani 1 1 d . U . . .
C4 C 0.4075(6) 0.4900(7) 0.207(2) 0.036(3) Uani 1 1 d . U . . .
C5 C 0.4420(6) 0.7236(8) 0.219(2) 0.045(4) Uani 1 1 d . U . . .
C6 C 0.5031(7) 0.7267(8) 0.252(2) 0.036(3) Uani 1 1 d . U . . .
C7 C 0.4097(7) 0.8043(10) 0.200(2) 0.054(4) Uani 1 1 d . U . . .
C8 C 0.3008(7) 0.6766(10) 0.146(2) 0.049(4) Uani 1 1 d . U . . .
C9 C 0.4267(6) 0.4426(9) 0.393(2) 0.056(4) Uani 1 1 d . U . . .
H9A H 0.4045 0.3887 0.3920 0.085 Uiso 1 1 calc R U . . .
H9B H 0.4191 0.4781 0.5025 0.085 Uiso 1 1 calc R U . . .
H9C H 0.4691 0.4300 0.4054 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4271(7) 0.4405(9) 0.036(2) 0.059(4) Uani 1 1 d . U . . .
H10A H 0.4087 0.3835 0.0260 0.089 Uiso 1 1 calc R U . . .
H10B H 0.4702 0.4342 0.0580 0.089 Uiso 1 1 calc R U . . .
H10C H 0.4149 0.4723 -0.0849 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2902(7) 0.4811(8) 0.146(2) 0.047(4) Uani 1 1 d . U . . .
H11 H 0.2553 0.5147 0.1366 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2853(7) 0.3872(9) 0.134(2) 0.049(4) Uani 1 1 d . U . . .
H12 H 0.3208 0.3549 0.1422 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2311(6) 0.3416(9) 0.111(2) 0.046(4) Uani 1 1 d . U . . .
C14 C 0.1752(7) 0.3770(11) 0.084(3) 0.068(5) Uani 1 1 d . U . . .
H14 H 0.1731 0.4378 0.0914 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1222(7) 0.3344(10) 0.047(2) 0.060(5) Uani 1 1 d . U . . .
H15 H 0.0862 0.3654 0.0185 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1221(7) 0.2391(10) 0.051(2) 0.058(4) Uani 1 1 d . U . . .
C17 C 0.0685(8) 0.1956(11) 0.029(3) 0.078(5) Uani 1 1 d . U . . .
H17 H 0.0323 0.2265 0.0144 0.094 Uiso 1 1 calc R U . . .
C18 C 0.0684(7) 0.1025(11) 0.029(3) 0.076(5) Uani 1 1 d . U . . .
H18 H 0.0322 0.0716 0.0149 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1220(7) 0.0591(10) 0.050(3) 0.069(5) Uani 1 1 d . U . . .
C20 C 0.1267(8) -0.0370(11) 0.046(3) 0.078(5) Uani 1 1 d . U . . .
H20 H 0.0916 -0.0705 0.0252 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1817(8) -0.0787(10) 0.073(3) 0.072(5) Uani 1 1 d . U . . .
H21 H 0.1824 -0.1396 0.0687 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2342(7) -0.0362(9) 0.105(2) 0.062(5) Uani 1 1 d . U . . .
H22 H 0.2703 -0.0672 0.1208 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2344(7) 0.0603(10) 0.114(2) 0.062(5) Uani 1 1 d . U . . .
C24 C 0.2894(7) 0.1067(9) 0.143(2) 0.052(4) Uani 1 1 d . U . . .
H24 H 0.3260 0.0772 0.1699 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2876(6) 0.1960(9) 0.130(2) 0.047(4) Uani 1 1 d . U . . .
H25 H 0.3236 0.2267 0.1339 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2324(6) 0.2438(8) 0.111(2) 0.044(4) Uani 1 1 d . U . . .
C27 C 0.1776(6) 0.2011(8) 0.081(2) 0.047(4) Uani 1 1 d . U . . .
C28 C 0.1779(7) 0.1040(9) 0.081(2) 0.057(4) Uani 1 1 d . U . . .
Cl1 Cl 0.0577(3) -0.0660(4) -0.4846(12) 0.138(3) Uani 1 1 d D . . . .
Cl2 Cl 0.0885(4) -0.2362(6) -0.6611(17) 0.238(5) Uani 1 1 d D U . . .
C29 C 0.1124(7) -0.1440(11) -0.515(4) 0.150(10) Uani 1 1 d D U . . .
H29A H 0.1302 -0.1645 -0.3845 0.180 Uiso 1 1 calc R U . . .
H29B H 0.1440 -0.1151 -0.5730 0.180 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 C1 1.338(15) . ?
O1 C4 1.497(13) . ?
N1 C6 1.175(15) . ?
N2 C7 1.118(16) . ?
N3 C8 1.145(16) . ?
C1 C2 1.418(18) . ?
C1 C5 1.419(18) . ?
C2 C3 1.465(19) . ?
C2 C8 1.40(2) . ?
C3 C4 1.442(18) . ?
C3 C11 1.410(18) . ?
C4 C9 1.465(18) . ?
C4 C10 1.511(18) . ?
C5 C6 1.354(18) . ?
C5 C7 1.43(2) . ?
C9 H9A 0.960 . ?
C9 H9B 0.960 . ?
C9 H9C 0.960 . ?
C10 H10A 0.960 . ?
C10 H10B 0.960 . ?
C10 H10C 0.960 . ?
C11 H11 0.930 . ?
C11 C12 1.438(18) . ?
C12 H12 0.930 . ?
C12 C13 1.388(18) . ?
C13 C14 1.353(19) . ?
C13 C26 1.492(18) . ?
C14 H14 0.930 . ?
C14 C15 1.343(19) . ?
C15 H15 0.930 . ?
C15 C16 1.45(2) . ?
C16 C17 1.36(2) . ?
C16 C27 1.361(18) . ?
C17 H17 0.930 . ?
C17 C18 1.42(2) . ?
C18 H18 0.930 . ?
C18 C19 1.36(2) . ?
C19 C20 1.47(2) . ?
C19 C28 1.42(2) . ?
C20 H20 0.930 . ?
C20 C21 1.38(2) . ?
C21 H21 0.930 . ?
C21 C22 1.331(19) . ?
C22 H22 0.930 . ?
C22 C23 1.47(2) . ?
C23 C24 1.410(19) . ?
C23 C28 1.418(19) . ?
C24 H24 0.930 . ?
C24 C25 1.364(18) . ?
C25 H25 0.930 . ?
C25 C26 1.425(17) . ?
C26 C27 1.379(17) . ?
C27 C28 1.481(19) . ?
Cl1 C29 1.744(10) . ?
Cl2 C29 1.761(10) . ?
C29 H29A 0.970 . ?
C29 H29B 0.970 . ?

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 O1 C4 108.8(10) . . ?
O1 C1 C2 111.8(11) . . ?
O1 C1 C5 117.4(13) . . ?
C2 C1 C5 130.9(13) . . ?
C1 C2 C3 106.4(12) . . ?
C1 C2 C8 128.1(13) . . ?
C3 C2 C8 125.3(13) . . ?
C2 C3 C4 107.8(11) . . ?
C2 C3 C11 120.4(13) . . ?
C4 C3 C11 131.7(12) . . ?
O1 C4 C3 105.1(10) . . ?
O1 C4 C9 104.3(10) . . ?
O1 C4 C10 102.4(10) . . ?
C3 C4 C9 118.2(11) . . ?
C3 C4 C10 114.9(12) . . ?
C9 C4 C10 109.9(11) . . ?
C1 C5 C6 119.5(12) . . ?
C1 C5 C7 122.3(13) . . ?
C6 C5 C7 118.2(12) . . ?
N1 C6 C5 178.8(14) . . ?
N2 C7 C5 177.5(16) . . ?
N3 C8 C2 175.5(15) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 119.2 . . ?
C3 C11 C12 121.6(13) . . ?
H11 C11 C12 119.2 . . ?
C11 C12 H12 117.8 . . ?
C11 C12 C13 124.3(13) . . ?
H12 C12 C13 117.8 . . ?
C12 C13 C14 126.4(14) . . ?
C12 C13 C26 119.0(12) . . ?
C14 C13 C26 114.6(13) . . ?
C13 C14 H14 116.3 . . ?
C13 C14 C15 127.4(15) . . ?
H14 C14 C15 116.3 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(14) . . ?
H15 C15 C16 120.5 . . ?
C15 C16 C17 119.4(15) . . ?
C15 C16 C27 115.1(13) . . ?
C17 C16 C27 125.5(15) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(15) . . ?
H17 C17 C18 120.4 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(15) . . ?
H18 C18 C19 120.5 . . ?
C18 C19 C20 123.1(16) . . ?
C18 C19 C28 122.0(15) . . ?
C20 C19 C28 114.8(14) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(14) . . ?
H20 C20 C21 119.2 . . ?
C20 C21 H21 118.3 . . ?
C20 C21 C22 123.4(14) . . ?
H21 C21 C22 118.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(14) . . ?
H22 C22 C23 120.3 . . ?
C22 C23 C24 120.3(14) . . ?
C22 C23 C28 117.8(14) . . ?
C24 C23 C28 121.8(14) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(14) . . ?
H24 C24 C25 120.8 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(13) . . ?
H25 C25 C26 118.9 . . ?
C13 C26 C25 121.9(12) . . ?
C13 C26 C27 117.1(12) . . ?
C25 C26 C27 120.9(12) . . ?
C16 C27 C26 126.6(13) . . ?
C16 C27 C28 115.5(13) . . ?
C26 C27 C28 117.9(13) . . ?
C19 C28 C23 123.1(14) . . ?
C19 C28 C27 118.6(14) . . ?
C23 C28 C27 118.3(13) . . ?
Cl1 C29 Cl2 116.9(10) . . ?
Cl1 C29 H29A 108.1 . . ?
Cl1 C29 H29B 108.1 . . ?
Cl2 C29 H29A 108.1 . . ?
Cl2 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 O1 C1 C2 -1.3(14) . . . . ?
C4 O1 C1 C5 177.2(11) . . . . ?
O1 C1 C2 C3 0.6(16) . . . . ?
O1 C1 C2 C8 177.3(13) . . . . ?
C5 C1 C2 C3 -177.6(14) . . . . ?
C5 C1 C2 C8 -1(2) . . . . ?
C1 C2 C3 C4 0.3(15) . . . . ?
C1 C2 C3 C11 178.5(12) . . . . ?
C8 C2 C3 C4 -176.5(13) . . . . ?
C8 C2 C3 C11 2(2) . . . . ?
C2 C3 C4 O1 -1.0(14) . . . . ?
C2 C3 C4 C9 114.7(13) . . . . ?
C2 C3 C4 C10 -112.9(12) . . . . ?
C11 C3 C4 O1 -178.9(13) . . . . ?
C11 C3 C4 C9 -63(2) . . . . ?
C11 C3 C4 C10 69.2(18) . . . . ?
C1 O1 C4 C3 1.4(14) . . . . ?
C1 O1 C4 C9 -123.6(11) . . . . ?
C1 O1 C4 C10 121.9(11) . . . . ?
O1 C1 C5 C6 1.8(19) . . . . ?
O1 C1 C5 C7 -179.8(13) . . . . ?
C2 C1 C5 C6 179.9(14) . . . . ?
C2 C1 C5 C7 -2(2) . . . . ?
C2 C3 C11 C12 175.5(13) . . . . ?
C4 C3 C11 C12 -7(2) . . . . ?
C3 C11 C12 C13 179.5(13) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C11 C12 C13 C26 -177.2(13) . . . . ?
C12 C13 C14 C15 174.5(15) . . . . ?
C26 C13 C14 C15 -4(2) . . . . ?
C13 C14 C15 C16 6(3) . . . . ?
C14 C15 C16 C17 174.8(15) . . . . ?
C14 C15 C16 C27 -4(2) . . . . ?
C15 C16 C17 C18 178.7(16) . . . . ?
C27 C16 C17 C18 -3(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C20 -178.1(17) . . . . ?
C17 C18 C19 C28 3(3) . . . . ?
C18 C19 C20 C21 -178.4(17) . . . . ?
C28 C19 C20 C21 1(3) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -178.6(15) . . . . ?
C21 C22 C23 C28 -2(2) . . . . ?
C22 C23 C24 C25 173.3(14) . . . . ?
C28 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 C26 7(2) . . . . ?
C24 C25 C26 C13 175.6(14) . . . . ?
C24 C25 C26 C27 -8(2) . . . . ?
C12 C13 C26 C25 -1(2) . . . . ?
C12 C13 C26 C27 -177.9(13) . . . . ?
C14 C13 C26 C25 177.5(13) . . . . ?
C14 C13 C26 C27 0.5(19) . . . . ?
C15 C16 C27 C26 1(2) . . . . ?
C15 C16 C27 C28 -178.6(13) . . . . ?
C17 C16 C27 C26 -177.5(15) . . . . ?
C17 C16 C27 C28 3(2) . . . . ?
C13 C26 C27 C16 1(2) . . . . ?
C13 C26 C27 C28 -179.8(13) . . . . ?
C25 C26 C27 C16 -176.4(14) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C18 C19 C28 C23 176.6(16) . . . . ?
C18 C19 C28 C27 -3(3) . . . . ?
C20 C19 C28 C23 -3(2) . . . . ?
C20 C19 C28 C27 178.2(15) . . . . ?
C22 C23 C28 C19 3(2) . . . . ?
C22 C23 C28 C27 -177.4(14) . . . . ?
C24 C23 C28 C19 179.6(15) . . . . ?
C24 C23 C28 C27 -1(2) . . . . ?
C16 C27 C28 C19 0(2) . . . . ?
C16 C27 C28 C23 -179.4(14) . . . . ?
C26 C27 C28 C19 -179.8(14) . . . . ?
C26 C27 C28 C23 1(2) . . . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.170

_shelxl_version_number           2012-9

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

_vrf_THETM01_nr2028              
;
PROBLEM: ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
RESPOSE: This is a poor structure and checkCIF alerts are too numerous for 
individual reply.  Please see _refine_special_details.
;





_database_code_depnum_ccdc_archive 'CCDC 933500'
