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

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#
#                 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.
#
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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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#  from this site to visualise CIF-encoded structures and 
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data_DEATPE

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 4,4'-(2,2-diphenylethene-1,1-diyl)bis(N,N-diethylaniline) 
;
_chemical_name_common            DEATPE
_chemical_melting_point          ?
_chemical_formula_moiety         C,H,N
_chemical_formula_sum            'C34 H38 N2'
_chemical_formula_weight         474.66

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.6244(2)
_cell_length_b                   14.8163(3)
_cell_length_c                   14.6426(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.253(2)
_cell_angle_gamma                90.00
_cell_volume                     2738.20(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5536
_cell_measurement_theta_min      4.2416
_cell_measurement_theta_max      71.34

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9702
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         68.00
_reflns_number_total             4832
_reflns_number_gt                3796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4832
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
N1 N -0.01032(17) 0.58873(18) 0.4125(2) 0.0352(5) Uani 0.70 1 d P A 1
N1A N -0.0005(6) 0.6063(5) 0.3824(5) 0.042(2) Uiso 0.30 1 d P A 2
N2 N 0.30420(11) 0.01453(9) 0.46215(9) 0.0343(3) Uani 1 1 d . . .
C1 C 0.36942(11) 0.38428(11) 0.36666(10) 0.0289(3) Uani 1 1 d . . .
C2 C 0.46441(11) 0.41902(11) 0.34183(10) 0.0295(3) Uani 1 1 d . . .
C11 C 0.27233(12) 0.44081(11) 0.37387(10) 0.0292(3) Uani 1 1 d . A .
C12 C 0.27298(12) 0.52479(12) 0.41664(11) 0.0341(4) Uani 1 1 d . . .
H12A H 0.3380 0.5480 0.4405 0.041 Uiso 1 1 calc R . .
C13 C 0.18202(13) 0.57515(13) 0.42533(12) 0.0392(4) Uani 1 1 d . A .
H13A H 0.1863 0.6324 0.4544 0.047 Uiso 1 1 calc R . .
C14 C 0.08294(13) 0.54415(12) 0.39241(11) 0.0371(4) Uani 1 1 d . . .
C15 C 0.08273(12) 0.46034(12) 0.34803(11) 0.0339(4) Uani 1 1 d . A .
H15A H 0.0183 0.4377 0.3224 0.041 Uiso 1 1 calc R . .
C16 C 0.17439(12) 0.40997(11) 0.34085(10) 0.0315(3) Uani 1 1 d . . .
H16A H 0.1705 0.3524 0.3125 0.038 Uiso 1 1 calc R A .
C17 C -0.00799(18) 0.66949(17) 0.46759(16) 0.0347(5) Uani 0.70 1 d P A 1
H17A H 0.0437 0.6602 0.5185 0.042 Uiso 0.70 1 calc PR A 1
H17B H -0.0786 0.6771 0.4947 0.042 Uiso 0.70 1 calc PR A 1
C18 C 0.0204(3) 0.7572(2) 0.4190(2) 0.0530(7) Uani 0.70 1 d P A 1
H18A H 0.0158 0.8078 0.4619 0.080 Uiso 0.70 1 calc PR A 1
H18B H -0.0291 0.7671 0.3675 0.080 Uiso 0.70 1 calc PR A 1
H18C H 0.0927 0.7531 0.3964 0.080 Uiso 0.70 1 calc PR A 1
C17A C 0.0022(7) 0.7050(6) 0.4060(6) 0.0582(18) Uiso 0.30 1 d P A 2
H17C H 0.0682 0.7312 0.3821 0.070 Uiso 0.30 1 calc PR A 2
H17D H -0.0580 0.7350 0.3739 0.070 Uiso 0.30 1 calc PR A 2
C18A C -0.0030(7) 0.7264(7) 0.5029(6) 0.069(2) Uiso 0.30 1 d P A 2
H18D H 0.0010 0.7919 0.5113 0.104 Uiso 0.30 1 calc PR A 2
H18E H 0.0565 0.6975 0.5357 0.104 Uiso 0.30 1 calc PR A 2
H18F H -0.0699 0.7040 0.5269 0.104 Uiso 0.30 1 calc PR A 2
C19 C -0.11223(14) 0.55815(16) 0.37719(14) 0.0507(5) Uani 1 1 d . A 1
H19A H -0.1676 0.5854 0.4153 0.061 Uiso 1 1 calc R A 1
H19B H -0.1157 0.4920 0.3862 0.061 Uiso 1 1 calc R A 1
C20 C -0.14094(18) 0.57721(19) 0.27919(17) 0.0661(6) Uani 1 1 d . A 1
H20A H -0.2111 0.5520 0.2648 0.099 Uiso 1 1 calc R A 1
H20B H -0.0884 0.5495 0.2397 0.099 Uiso 1 1 calc R A 1
H20C H -0.1421 0.6426 0.2691 0.099 Uiso 1 1 calc R A 1
C21 C 0.35409(11) 0.28764(11) 0.39023(10) 0.0286(3) Uani 1 1 d . . .
C22 C 0.38718(12) 0.21689(11) 0.33492(10) 0.0319(3) Uani 1 1 d . . .
H22A H 0.4219 0.2306 0.2797 0.038 Uiso 1 1 calc R . .
C23 C 0.37128(12) 0.12770(11) 0.35753(10) 0.0316(3) Uani 1 1 d . . .
H23A H 0.3950 0.0817 0.3177 0.038 Uiso 1 1 calc R . .
C24 C 0.32031(11) 0.10334(11) 0.43890(10) 0.0277(3) Uani 1 1 d . . .
C25 C 0.28575(11) 0.17443(11) 0.49424(10) 0.0284(3) Uani 1 1 d . . .
H25A H 0.2507 0.1611 0.5494 0.034 Uiso 1 1 calc R . .
C26 C 0.30184(11) 0.26353(10) 0.46972(10) 0.0278(3) Uani 1 1 d . . .
H26A H 0.2764 0.3099 0.5083 0.033 Uiso 1 1 calc R . .
C27 C 0.33088(13) -0.05922(11) 0.40147(11) 0.0343(4) Uani 1 1 d . . .
H27A H 0.3204 -0.0390 0.3375 0.041 Uiso 1 1 calc R . .
H27B H 0.2817 -0.1100 0.4119 0.041 Uiso 1 1 calc R . .
C28 C 0.44378(15) -0.09268(14) 0.41440(14) 0.0484(5) Uani 1 1 d . . .
H28A H 0.4565 -0.1425 0.3720 0.073 Uiso 1 1 calc R . .
H28B H 0.4546 -0.1138 0.4773 0.073 Uiso 1 1 calc R . .
H28C H 0.4932 -0.0433 0.4022 0.073 Uiso 1 1 calc R . .
C29 C 0.26306(15) -0.01071(12) 0.55053(11) 0.0399(4) Uani 1 1 d . . .
H29A H 0.2860 0.0347 0.5964 0.048 Uiso 1 1 calc R . .
H29B H 0.2940 -0.0695 0.5691 0.048 Uiso 1 1 calc R . .
C30 C 0.14344(18) -0.01799(18) 0.55060(17) 0.0644(6) Uani 1 1 d . . .
H30A H 0.1207 -0.0367 0.6113 0.097 Uiso 1 1 calc R . .
H30B H 0.1201 -0.0628 0.5052 0.097 Uiso 1 1 calc R . .
H30C H 0.1122 0.0408 0.5353 0.097 Uiso 1 1 calc R . .
C31 C 0.47484(11) 0.51317(11) 0.30638(10) 0.0297(3) Uani 1 1 d . . .
C32 C 0.41324(12) 0.54374(12) 0.23222(11) 0.0357(4) Uani 1 1 d . . .
H32A H 0.3649 0.5036 0.2026 0.043 Uiso 1 1 calc R . .
C33 C 0.42161(13) 0.63190(13) 0.20127(12) 0.0405(4) Uani 1 1 d . . .
H33A H 0.3788 0.6517 0.1510 0.049 Uiso 1 1 calc R . .
C34 C 0.49182(13) 0.69079(12) 0.24314(12) 0.0397(4) Uani 1 1 d . . .
H34A H 0.4972 0.7513 0.2222 0.048 Uiso 1 1 calc R . .
C35 C 0.55446(13) 0.66109(12) 0.31594(12) 0.0405(4) Uani 1 1 d . . .
H35A H 0.6030 0.7014 0.3450 0.049 Uiso 1 1 calc R . .
C36 C 0.54670(12) 0.57291(12) 0.34661(11) 0.0350(4) Uani 1 1 d . . .
H36A H 0.5911 0.5530 0.3958 0.042 Uiso 1 1 calc R . .
C41 C 0.56578(12) 0.36754(11) 0.34912(10) 0.0301(3) Uani 1 1 d . . .
C42 C 0.59172(12) 0.31532(12) 0.42585(11) 0.0343(4) Uani 1 1 d . . .
H42A H 0.5439 0.3122 0.4749 0.041 Uiso 1 1 calc R . .
C43 C 0.68618(13) 0.26819(12) 0.43123(12) 0.0394(4) Uani 1 1 d . . .
H43A H 0.7024 0.2327 0.4837 0.047 Uiso 1 1 calc R . .
C44 C 0.75745(14) 0.27224(13) 0.36073(14) 0.0438(4) Uani 1 1 d . . .
H44A H 0.8217 0.2390 0.3643 0.053 Uiso 1 1 calc R . .
C45 C 0.73436(14) 0.32479(14) 0.28557(13) 0.0450(4) Uani 1 1 d . . .
H45A H 0.7834 0.3286 0.2374 0.054 Uiso 1 1 calc R . .
C46 C 0.63950(13) 0.37248(12) 0.27971(11) 0.0364(4) Uani 1 1 d . . .
H46A H 0.6247 0.4090 0.2276 0.044 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C14 1.387(3) . ?
N1 C17 1.443(3) . ?
N1 C19 1.449(3) . ?
N1A C14 1.404(8) . ?
N1A C17A 1.503(12) . ?
N2 C24 1.375(2) . ?
N2 C27 1.453(2) . ?
N2 C29 1.454(2) . ?
C1 C2 1.362(2) . ?
C1 C21 1.487(2) . ?
C1 C11 1.490(2) . ?
C2 C41 1.492(2) . ?
C2 C31 1.495(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.395(2) . ?
C12 C13 1.378(2) . ?
C13 C14 1.408(2) . ?
C14 C15 1.401(2) . ?
C15 C16 1.383(2) . ?
C17 C18 1.528(4) . ?
C17A C18A 1.457(12) . ?
C19 C20 1.499(3) . ?
C21 C22 1.394(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.413(2) . ?
C24 C25 1.404(2) . ?
C25 C26 1.384(2) . ?
C27 C28 1.517(2) . ?
C29 C30 1.514(3) . ?
C31 C36 1.389(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.378(3) . ?
C34 C35 1.385(2) . ?
C35 C36 1.386(2) . ?
C41 C46 1.395(2) . ?
C41 C42 1.397(2) . ?
C42 C43 1.383(2) . ?
C43 C44 1.385(3) . ?
C44 C45 1.374(3) . ?
C45 C46 1.392(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
C14 N1 C17 120.42(19) . . ?
C14 N1 C19 121.8(2) . . ?
C17 N1 C19 117.76(19) . . ?
C14 N1A C17A 127.0(6) . . ?
C24 N2 C27 122.06(13) . . ?
C24 N2 C29 121.61(14) . . ?
C27 N2 C29 116.30(14) . . ?
C2 C1 C21 123.09(14) . . ?
C2 C1 C11 122.48(14) . . ?
C21 C1 C11 114.43(13) . . ?
C1 C2 C41 123.16(14) . . ?
C1 C2 C31 122.01(14) . . ?
C41 C2 C31 114.83(13) . . ?
C12 C11 C16 116.43(14) . . ?
C12 C11 C1 122.49(14) . . ?
C16 C11 C1 121.03(15) . . ?
C13 C12 C11 121.91(15) . . ?
C12 C13 C14 121.86(16) . . ?
N1 C14 C15 121.81(17) . . ?
N1 C14 N1A 21.8(2) . . ?
C15 C14 N1A 122.6(3) . . ?
N1 C14 C13 121.61(17) . . ?
C15 C14 C13 116.14(15) . . ?
N1A C14 C13 118.7(3) . . ?
C16 C15 C14 121.35(15) . . ?
C15 C16 C11 122.26(15) . . ?
N1 C17 C18 116.5(2) . . ?
C18A C17A N1A 115.7(8) . . ?
N1 C19 C20 118.5(2) . . ?
C22 C21 C26 116.41(14) . . ?
C22 C21 C1 123.18(14) . . ?
C26 C21 C1 120.39(14) . . ?
C23 C22 C21 122.30(14) . . ?
C22 C23 C24 121.24(14) . . ?
N2 C24 C25 121.69(13) . . ?
N2 C24 C23 121.70(14) . . ?
C25 C24 C23 116.61(14) . . ?
C26 C25 C24 121.10(14) . . ?
C25 C26 C21 122.31(14) . . ?
N2 C27 C28 113.54(14) . . ?
N2 C29 C30 113.24(16) . . ?
C36 C31 C32 118.04(15) . . ?
C36 C31 C2 120.59(14) . . ?
C32 C31 C2 121.37(14) . . ?
C33 C32 C31 120.93(15) . . ?
C34 C33 C32 120.25(15) . . ?
C33 C34 C35 119.47(16) . . ?
C34 C35 C36 120.38(15) . . ?
C35 C36 C31 120.90(15) . . ?
C46 C41 C42 117.81(15) . . ?
C46 C41 C2 120.41(14) . . ?
C42 C41 C2 121.75(14) . . ?
C43 C42 C41 120.81(15) . . ?
C42 C43 C44 120.60(16) . . ?
C45 C44 C43 119.44(16) . . ?
C44 C45 C46 120.28(16) . . ?
C45 C46 C41 121.03(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C1 C2 C41 -9.5(2) . . . . ?
C11 C1 C2 C41 169.48(14) . . . . ?
C21 C1 C2 C31 171.57(13) . . . . ?
C11 C1 C2 C31 -9.5(2) . . . . ?
C2 C1 C11 C12 -45.1(2) . . . . ?
C21 C1 C11 C12 134.00(15) . . . . ?
C2 C1 C11 C16 137.59(16) . . . . ?
C21 C1 C11 C16 -43.36(19) . . . . ?
C16 C11 C12 C13 -0.5(2) . . . . ?
C1 C11 C12 C13 -177.95(15) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C17 N1 C14 C15 172.7(2) . . . . ?
C19 N1 C14 C15 -9.2(4) . . . . ?
C17 N1 C14 N1A -88.3(10) . . . . ?
C19 N1 C14 N1A 89.8(10) . . . . ?
C17 N1 C14 C13 0.6(4) . . . . ?
C19 N1 C14 C13 178.7(2) . . . . ?
C17A N1A C14 N1 101.8(12) . . . . ?
C17A N1A C14 C15 -163.3(6) . . . . ?
C17A N1A C14 C13 -2.0(8) . . . . ?
C12 C13 C14 N1 170.7(2) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C12 C13 C14 N1A -164.2(3) . . . . ?
N1 C14 C15 C16 -169.9(2) . . . . ?
N1A C14 C15 C16 164.3(3) . . . . ?
C13 C14 C15 C16 2.6(2) . . . . ?
C14 C15 C16 C11 -2.5(2) . . . . ?
C12 C11 C16 C15 1.4(2) . . . . ?
C1 C11 C16 C15 178.88(14) . . . . ?
C14 N1 C17 C18 80.4(3) . . . . ?
C19 N1 C17 C18 -97.8(3) . . . . ?
C14 N1A C17A C18A -76.3(10) . . . . ?
C14 N1 C19 C20 -76.4(3) . . . . ?
C17 N1 C19 C20 101.8(3) . . . . ?
C2 C1 C21 C22 -50.5(2) . . . . ?
C11 C1 C21 C22 130.49(15) . . . . ?
C2 C1 C21 C26 131.37(16) . . . . ?
C11 C1 C21 C26 -47.68(18) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C1 C21 C22 C23 -179.33(14) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C27 N2 C24 C25 174.26(13) . . . . ?
C29 N2 C24 C25 -8.1(2) . . . . ?
C27 N2 C24 C23 -4.9(2) . . . . ?
C29 N2 C24 C23 172.73(15) . . . . ?
C22 C23 C24 N2 -179.90(14) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
N2 C24 C25 C26 -179.56(13) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C24 C25 C26 C21 -1.0(2) . . . . ?
C22 C21 C26 C25 1.6(2) . . . . ?
C1 C21 C26 C25 179.93(13) . . . . ?
C24 N2 C27 C28 89.11(19) . . . . ?
C29 N2 C27 C28 -88.66(19) . . . . ?
C24 N2 C29 C30 91.0(2) . . . . ?
C27 N2 C29 C30 -91.16(19) . . . . ?
C1 C2 C31 C36 125.96(17) . . . . ?
C41 C2 C31 C36 -53.1(2) . . . . ?
C1 C2 C31 C32 -54.1(2) . . . . ?
C41 C2 C31 C32 126.86(15) . . . . ?
C36 C31 C32 C33 -1.7(2) . . . . ?
C2 C31 C32 C33 178.38(15) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 -1.3(3) . . . . ?
C32 C31 C36 C35 2.1(2) . . . . ?
C2 C31 C36 C35 -177.97(15) . . . . ?
C1 C2 C41 C46 138.77(16) . . . . ?
C31 C2 C41 C46 -42.2(2) . . . . ?
C1 C2 C41 C42 -43.1(2) . . . . ?
C31 C2 C41 C42 135.87(15) . . . . ?
C46 C41 C42 C43 -1.8(2) . . . . ?
C2 C41 C42 C43 -179.94(15) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C42 C43 C44 C45 1.0(3) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C42 C41 C46 C45 1.9(2) . . . . ?
C2 C41 C46 C45 -179.96(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.045
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'solvent diffusion and evaporation'
_database_code_depnum_ccdc_archive 'CCDC 1024902'
#######################################################################
#
#                 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_DFDEATPE

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 4,4'-(2,2-bis(4-fluorophenyl)ethene-1,1-diyl)bis(N,N-diethylaniline) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C,H,F,N
_chemical_formula_sum            'C34 H36 F2 N2'
_chemical_formula_weight         510.65

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6825(4)
_cell_length_b                   10.7418(5)
_cell_length_c                   14.3568(7)
_cell_angle_alpha                73.476(4)
_cell_angle_beta                 76.694(4)
_cell_angle_gamma                88.074(4)
_cell_volume                     1392.30(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5395
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      71.40

_exptl_crystal_description       bar
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8337
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         67.99
_reflns_number_total             5015
_reflns_number_gt                4182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
F1 F 0.97561(10) 0.32837(10) 0.73181(6) 0.0489(2) Uani 1 1 d . . .
F2 F 0.75631(12) 0.52791(10) 0.10118(6) 0.0580(3) Uani 1 1 d . . .
N1 N 0.32147(13) -0.13597(12) 0.95135(8) 0.0380(3) Uani 1 1 d . . .
N2 N 0.06387(12) 0.22061(11) 0.30570(8) 0.0323(2) Uani 1 1 d . . .
C1 C 0.45586(13) 0.20531(11) 0.55276(8) 0.0257(3) Uani 1 1 d . . .
C2 C 0.58140(13) 0.27390(11) 0.51172(9) 0.0263(3) Uani 1 1 d . . .
C11 C 0.42081(13) 0.11801(11) 0.65676(9) 0.0255(2) Uani 1 1 d . . .
C12 C 0.51951(13) 0.03352(12) 0.69596(9) 0.0277(3) Uani 1 1 d . . .
H12A H 0.6117 0.0329 0.6550 0.033 Uiso 1 1 calc R . .
C13 C 0.48845(13) -0.04920(12) 0.79190(9) 0.0291(3) Uani 1 1 d . . .
H13A H 0.5592 -0.1049 0.8150 0.035 Uiso 1 1 calc R . .
C14 C 0.35363(14) -0.05238(12) 0.85614(9) 0.0288(3) Uani 1 1 d . . .
C15 C 0.25329(13) 0.03242(12) 0.81668(9) 0.0297(3) Uani 1 1 d . . .
H15A H 0.1612 0.0339 0.8575 0.036 Uiso 1 1 calc R . .
C16 C 0.28622(13) 0.11357(12) 0.71982(9) 0.0278(3) Uani 1 1 d . . .
H16A H 0.2152 0.1679 0.6955 0.033 Uiso 1 1 calc R . .
C17 C 0.18526(17) -0.13382(15) 1.01966(10) 0.0423(3) Uani 1 1 d . . .
H17A H 0.1539 -0.0431 1.0077 0.051 Uiso 1 1 calc R . .
H17B H 0.1977 -0.1639 1.0890 0.051 Uiso 1 1 calc R . .
C18 C 0.07015(19) -0.21794(19) 1.00910(14) 0.0589(4) Uani 1 1 d . . .
H18A H -0.0184 -0.2125 1.0571 0.088 Uiso 1 1 calc R . .
H18B H 0.0994 -0.3083 1.0223 0.088 Uiso 1 1 calc R . .
H18C H 0.0552 -0.1873 0.9411 0.088 Uiso 1 1 calc R . .
C19 C 0.42031(17) -0.23318(14) 0.98848(10) 0.0395(3) Uani 1 1 d . . .
H19A H 0.4747 -0.2639 0.9323 0.047 Uiso 1 1 calc R . .
H19B H 0.3651 -0.3086 1.0386 0.047 Uiso 1 1 calc R . .
C20 C 0.52414(19) -0.18360(17) 1.03560(13) 0.0519(4) Uani 1 1 d . . .
H20A H 0.5843 -0.2544 1.0610 0.078 Uiso 1 1 calc R . .
H20B H 0.4714 -0.1519 1.0908 0.078 Uiso 1 1 calc R . .
H20C H 0.5837 -0.1125 0.9854 0.078 Uiso 1 1 calc R . .
C21 C 0.34598(12) 0.21026(12) 0.49425(8) 0.0258(2) Uani 1 1 d . . .
C22 C 0.27675(13) 0.09726(12) 0.49594(8) 0.0269(2) Uani 1 1 d . . .
H22A H 0.2936 0.0169 0.5403 0.032 Uiso 1 1 calc R . .
C23 C 0.18388(12) 0.09886(12) 0.43466(9) 0.0273(3) Uani 1 1 d . . .
H23A H 0.1399 0.0197 0.4375 0.033 Uiso 1 1 calc R . .
C24 C 0.15398(12) 0.21539(12) 0.36871(8) 0.0265(3) Uani 1 1 d . . .
C25 C 0.21768(13) 0.33043(12) 0.37148(9) 0.0287(3) Uani 1 1 d . . .
H25A H 0.1964 0.4118 0.3306 0.034 Uiso 1 1 calc R . .
C26 C 0.31033(13) 0.32684(12) 0.43247(9) 0.0275(3) Uani 1 1 d . . .
H26A H 0.3510 0.4061 0.4324 0.033 Uiso 1 1 calc R . .
C27 C 0.00357(14) 0.10209(14) 0.29830(10) 0.0346(3) Uani 1 1 d . . .
H27A H -0.0836 0.1239 0.2728 0.042 Uiso 1 1 calc R . .
H27B H -0.0247 0.0410 0.3661 0.042 Uiso 1 1 calc R . .
C28 C 0.10218(16) 0.03351(14) 0.23129(11) 0.0403(3) Uani 1 1 d . . .
H28A H 0.0519 -0.0422 0.2279 0.060 Uiso 1 1 calc R . .
H28B H 0.1856 0.0051 0.2586 0.060 Uiso 1 1 calc R . .
H28C H 0.1326 0.0935 0.1641 0.060 Uiso 1 1 calc R . .
C29 C 0.05585(19) 0.33990(15) 0.22761(12) 0.0479(4) Uani 1 1 d . . .
H29A H 0.0355 0.4121 0.2584 0.057 Uiso 1 1 calc R . .
H29B H -0.0249 0.3306 0.1982 0.057 Uiso 1 1 calc R . .
C30 C 0.1896(3) 0.37634(19) 0.14385(12) 0.0695(6) Uani 1 1 d . . .
H30A H 0.1783 0.4608 0.0976 0.104 Uiso 1 1 calc R . .
H30B H 0.2051 0.3101 0.1079 0.104 Uiso 1 1 calc R . .
H30C H 0.2714 0.3815 0.1723 0.104 Uiso 1 1 calc R . .
C31 C 0.68547(13) 0.28775(11) 0.57075(8) 0.0260(3) Uani 1 1 d . . .
C32 C 0.64143(13) 0.31542(11) 0.66256(9) 0.0273(3) Uani 1 1 d . . .
H32A H 0.5433 0.3246 0.6883 0.033 Uiso 1 1 calc R . .
C33 C 0.73886(15) 0.32953(12) 0.71637(9) 0.0308(3) Uani 1 1 d . . .
H33A H 0.7084 0.3485 0.7785 0.037 Uiso 1 1 calc R . .
C34 C 0.87987(14) 0.31553(13) 0.67832(10) 0.0326(3) Uani 1 1 d . . .
C35 C 0.92952(14) 0.28971(14) 0.58799(10) 0.0357(3) Uani 1 1 d . . .
H35A H 1.0280 0.2810 0.5631 0.043 Uiso 1 1 calc R . .
C36 C 0.83045(14) 0.27687(13) 0.53444(9) 0.0315(3) Uani 1 1 d . . .
H36A H 0.8625 0.2603 0.4715 0.038 Uiso 1 1 calc R . .
C41 C 0.62774(12) 0.34091(12) 0.40237(9) 0.0263(3) Uani 1 1 d . . .
C42 C 0.67810(13) 0.47016(12) 0.36835(9) 0.0300(3) Uani 1 1 d . . .
H42A H 0.6834 0.5152 0.4157 0.036 Uiso 1 1 calc R . .
C43 C 0.72050(15) 0.53443(13) 0.26743(10) 0.0348(3) Uani 1 1 d . . .
H43A H 0.7535 0.6226 0.2452 0.042 Uiso 1 1 calc R . .
C44 C 0.71326(15) 0.46646(14) 0.20028(9) 0.0368(3) Uani 1 1 d . . .
C45 C 0.66782(15) 0.33805(14) 0.22993(10) 0.0359(3) Uani 1 1 d . . .
H45A H 0.6659 0.2932 0.1819 0.043 Uiso 1 1 calc R . .
C46 C 0.62488(14) 0.27551(12) 0.33116(9) 0.0306(3) Uani 1 1 d . . .
H46A H 0.5931 0.1870 0.3525 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C34 1.3655(14) . ?
F2 C44 1.3583(15) . ?
N1 C14 1.3770(16) . ?
N1 C17 1.4551(19) . ?
N1 C19 1.4633(18) . ?
N2 C24 1.3834(15) . ?
N2 C29 1.4564(18) . ?
N2 C27 1.4588(17) . ?
C1 C2 1.3606(17) . ?
C1 C11 1.4885(16) . ?
C1 C21 1.4907(15) . ?
C2 C31 1.4935(15) . ?
C2 C41 1.4963(16) . ?
C11 C12 1.3973(17) . ?
C11 C16 1.3989(17) . ?
C12 C13 1.3813(17) . ?
C13 C14 1.4095(18) . ?
C14 C15 1.4124(18) . ?
C15 C16 1.3858(17) . ?
C17 C18 1.518(2) . ?
C19 C20 1.519(2) . ?
C21 C22 1.3978(17) . ?
C21 C26 1.3979(17) . ?
C22 C23 1.3920(16) . ?
C23 C24 1.4053(17) . ?
C24 C25 1.4141(17) . ?
C25 C26 1.3832(16) . ?
C27 C28 1.521(2) . ?
C29 C30 1.525(3) . ?
C31 C36 1.3938(18) . ?
C31 C32 1.4012(16) . ?
C32 C33 1.3862(17) . ?
C33 C34 1.369(2) . ?
C34 C35 1.3779(19) . ?
C35 C36 1.3924(18) . ?
C41 C42 1.3979(18) . ?
C41 C46 1.4009(16) . ?
C42 C43 1.3859(18) . ?
C43 C44 1.3794(19) . ?
C44 C45 1.378(2) . ?
C45 C46 1.3862(18) . ?

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
C14 N1 C17 121.38(12) . . ?
C14 N1 C19 122.11(12) . . ?
C17 N1 C19 116.50(11) . . ?
C24 N2 C29 120.08(11) . . ?
C24 N2 C27 120.99(11) . . ?
C29 N2 C27 117.13(10) . . ?
C2 C1 C11 122.76(10) . . ?
C2 C1 C21 121.47(10) . . ?
C11 C1 C21 115.74(10) . . ?
C1 C2 C31 123.42(10) . . ?
C1 C2 C41 122.43(10) . . ?
C31 C2 C41 114.15(10) . . ?
C12 C11 C16 116.28(11) . . ?
C12 C11 C1 121.81(11) . . ?
C16 C11 C1 121.89(11) . . ?
C13 C12 C11 122.64(12) . . ?
C12 C13 C14 121.20(11) . . ?
N1 C14 C13 121.43(12) . . ?
N1 C14 C15 122.19(12) . . ?
C13 C14 C15 116.36(11) . . ?
C16 C15 C14 121.48(12) . . ?
C15 C16 C11 122.02(11) . . ?
N1 C17 C18 113.50(13) . . ?
N1 C19 C20 113.91(12) . . ?
C22 C21 C26 116.59(10) . . ?
C22 C21 C1 121.36(11) . . ?
C26 C21 C1 122.02(10) . . ?
C23 C22 C21 122.02(11) . . ?
C22 C23 C24 121.21(11) . . ?
N2 C24 C23 122.87(11) . . ?
N2 C24 C25 120.53(11) . . ?
C23 C24 C25 116.57(10) . . ?
C26 C25 C24 121.32(11) . . ?
C25 C26 C21 122.10(11) . . ?
N2 C27 C28 114.86(11) . . ?
N2 C29 C30 114.70(15) . . ?
C36 C31 C32 117.96(11) . . ?
C36 C31 C2 120.65(10) . . ?
C32 C31 C2 121.37(11) . . ?
C33 C32 C31 121.01(11) . . ?
C34 C33 C32 118.75(11) . . ?
F1 C34 C33 118.69(11) . . ?
F1 C34 C35 118.51(12) . . ?
C33 C34 C35 122.80(11) . . ?
C34 C35 C36 117.76(12) . . ?
C35 C36 C31 121.70(11) . . ?
C42 C41 C46 118.03(11) . . ?
C42 C41 C2 120.80(10) . . ?
C46 C41 C2 121.16(11) . . ?
C43 C42 C41 121.77(11) . . ?
C44 C43 C42 117.96(12) . . ?
F2 C44 C45 118.94(12) . . ?
F2 C44 C43 118.49(12) . . ?
C45 C44 C43 122.54(12) . . ?
C44 C45 C46 118.73(11) . . ?
C45 C46 C41 120.94(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C31 -11.21(18) . . . . ?
C21 C1 C2 C31 170.74(10) . . . . ?
C11 C1 C2 C41 167.99(11) . . . . ?
C21 C1 C2 C41 -10.07(18) . . . . ?
C2 C1 C11 C12 -43.34(16) . . . . ?
C21 C1 C11 C12 134.82(11) . . . . ?
C2 C1 C11 C16 138.33(12) . . . . ?
C21 C1 C11 C16 -43.51(15) . . . . ?
C16 C11 C12 C13 -0.85(16) . . . . ?
C1 C11 C12 C13 -179.27(10) . . . . ?
C11 C12 C13 C14 -0.14(17) . . . . ?
C17 N1 C14 C13 176.28(12) . . . . ?
C19 N1 C14 C13 -5.11(18) . . . . ?
C17 N1 C14 C15 -5.16(18) . . . . ?
C19 N1 C14 C15 173.45(11) . . . . ?
C12 C13 C14 N1 179.06(11) . . . . ?
C12 C13 C14 C15 0.42(16) . . . . ?
N1 C14 C15 C16 -178.31(11) . . . . ?
C13 C14 C15 C16 0.32(16) . . . . ?
C14 C15 C16 C11 -1.37(17) . . . . ?
C12 C11 C16 C15 1.59(16) . . . . ?
C1 C11 C16 C15 -179.99(10) . . . . ?
C14 N1 C17 C18 86.77(17) . . . . ?
C19 N1 C17 C18 -91.91(15) . . . . ?
C14 N1 C19 C20 88.20(16) . . . . ?
C17 N1 C19 C20 -93.13(16) . . . . ?
C2 C1 C21 C22 134.27(12) . . . . ?
C11 C1 C21 C22 -43.92(15) . . . . ?
C2 C1 C21 C26 -43.50(17) . . . . ?
C11 C1 C21 C26 138.32(12) . . . . ?
C26 C21 C22 C23 4.05(17) . . . . ?
C1 C21 C22 C23 -173.83(11) . . . . ?
C21 C22 C23 C24 -0.82(18) . . . . ?
C29 N2 C24 C23 -169.57(13) . . . . ?
C27 N2 C24 C23 -5.30(18) . . . . ?
C29 N2 C24 C25 12.42(18) . . . . ?
C27 N2 C24 C25 176.70(11) . . . . ?
C22 C23 C24 N2 179.08(11) . . . . ?
C22 C23 C24 C25 -2.84(17) . . . . ?
N2 C24 C25 C26 -178.64(11) . . . . ?
C23 C24 C25 C26 3.23(18) . . . . ?
C24 C25 C26 C21 0.03(19) . . . . ?
C22 C21 C26 C25 -3.66(18) . . . . ?
C1 C21 C26 C25 174.21(11) . . . . ?
C24 N2 C27 C28 -80.60(15) . . . . ?
C29 N2 C27 C28 84.12(16) . . . . ?
C24 N2 C29 C30 68.09(17) . . . . ?
C27 N2 C29 C30 -96.78(15) . . . . ?
C1 C2 C31 C36 137.20(13) . . . . ?
C41 C2 C31 C36 -42.06(15) . . . . ?
C1 C2 C31 C32 -44.55(17) . . . . ?
C41 C2 C31 C32 136.19(12) . . . . ?
C36 C31 C32 C33 -0.99(17) . . . . ?
C2 C31 C32 C33 -179.29(11) . . . . ?
C31 C32 C33 C34 -0.20(18) . . . . ?
C32 C33 C34 F1 -179.46(11) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
F1 C34 C35 C36 179.98(11) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C34 C35 C36 C31 -0.9(2) . . . . ?
C32 C31 C36 C35 1.54(18) . . . . ?
C2 C31 C36 C35 179.85(12) . . . . ?
C1 C2 C41 C42 131.41(13) . . . . ?
C31 C2 C41 C42 -49.32(15) . . . . ?
C1 C2 C41 C46 -49.95(17) . . . . ?
C31 C2 C41 C46 129.31(12) . . . . ?
C46 C41 C42 C43 1.85(19) . . . . ?
C2 C41 C42 C43 -179.48(12) . . . . ?
C41 C42 C43 C44 -0.7(2) . . . . ?
C42 C43 C44 F2 -179.14(13) . . . . ?
C42 C43 C44 C45 -1.0(2) . . . . ?
F2 C44 C45 C46 179.57(13) . . . . ?
C43 C44 C45 C46 1.4(2) . . . . ?
C44 C45 C46 C41 -0.2(2) . . . . ?
C42 C41 C46 C45 -1.38(19) . . . . ?
C2 C41 C46 C45 179.95(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 1024903'
