# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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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 
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#  except for the purpose of generating routine backup copies 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 898045'
#TrackingRef '13501_web_deposit_cif_file_0_HaoChen_1345793541.a.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H9 F4 O2'
_chemical_formula_weight         369.28
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   8.3985(17)
_cell_length_b                   9.819(2)
_cell_length_c                   10.245(2)
_cell_angle_alpha                70.94(3)
_cell_angle_beta                 81.82(3)
_cell_angle_gamma                72.29(3)
_cell_volume                     759.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2340
_cell_measurement_theta_min      2.1056
_cell_measurement_theta_max      27.4815
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             374
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6813
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3406
_reflns_number_gt                2795
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0743P)^2^+0.3529P] where P=(Fo^2^+2Fc^2^)/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         3406
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 -0.36392(19) 0.23490(17) 0.16426(14) 0.0415(4) Uani 1 1 d . . .
F2 F -0.27595(19) 0.48142(17) -0.00407(13) 0.0426(4) Uani 1 1 d . . .
F3 F -0.08494(18) 0.60422(15) 0.08621(13) 0.0377(4) Uani 1 1 d . . .
F4 F 0.01657(18) 0.48989(15) 0.34913(13) 0.0363(4) Uani 1 1 d . . .
O1 O -0.3398(2) -0.15171(19) 0.63102(17) 0.0389(4) Uani 1 1 d . . .
O2 O 0.0283(3) 0.1044(2) 0.81002(17) 0.0457(5) Uani 1 1 d . . .
C1 C -0.2653(3) -0.0847(2) 0.6708(2) 0.0284(5) Uani 1 1 d . . .
C2 C -0.2164(3) -0.1361(3) 0.8159(2) 0.0317(5) Uani 1 1 d . . .
H2 H -0.2521 -0.2174 0.8796 0.038 Uiso 1 1 calc R . .
C3 C -0.1247(3) -0.0732(3) 0.8607(2) 0.0318(5) Uani 1 1 d . . .
H3 H -0.0967 -0.1115 0.9550 0.038 Uiso 1 1 calc R . .
C4 C -0.0643(3) 0.0545(2) 0.7693(2) 0.0292(5) Uani 1 1 d . . .
C5 C -0.1193(3) 0.1168(2) 0.6236(2) 0.0234(4) Uani 1 1 d . . .
C6 C -0.0727(3) 0.2398(2) 0.5367(2) 0.0256(4) Uani 1 1 d . . .
H6 H -0.0074 0.2846 0.5695 0.031 Uiso 1 1 calc R . .
C7 C -0.1221(3) 0.2995(2) 0.3984(2) 0.0241(4) Uani 1 1 d . . .
C8 C -0.0773(3) 0.4259(2) 0.3057(2) 0.0264(5) Uani 1 1 d . . .
C9 C -0.1276(3) 0.4836(2) 0.1739(2) 0.0285(5) Uani 1 1 d . . .
C10 C -0.2259(3) 0.4185(3) 0.1268(2) 0.0297(5) Uani 1 1 d . . .
C11 C -0.2701(3) 0.2958(3) 0.2118(2) 0.0286(5) Uani 1 1 d . . .
C12 C -0.2213(3) 0.2325(2) 0.3508(2) 0.0244(4) Uani 1 1 d . . .
C13 C -0.2675(3) 0.1064(2) 0.4422(2) 0.0252(4) Uani 1 1 d . . .
H13 H -0.3336 0.0609 0.4112 0.030 Uiso 1 1 calc R . .
C14 C -0.2168(3) 0.0492(2) 0.5763(2) 0.0240(4) Uani 1 1 d . . .
C15 C -0.6215(3) 0.2492(3) -0.3478(3) 0.0349(5) Uani 1 1 d . . .
H15 H -0.6872 0.2140 -0.3908 0.042 Uiso 1 1 calc R . .
C16 C -0.5864(3) 0.1797(3) -0.2131(3) 0.0407(6) Uani 1 1 d . . .
H16 H -0.6286 0.0970 -0.1623 0.049 Uiso 1 1 calc R . .
C17 C -0.4868(3) 0.2297(3) -0.1474(3) 0.0408(6) Uani 1 1 d . . .
H17 H -0.4620 0.1794 -0.0531 0.049 Uiso 1 1 calc R . .
C18 C -0.4266(3) 0.3487(3) -0.2179(2) 0.0370(6) Uani 1 1 d . . .
H18 H -0.3605 0.3807 -0.1722 0.044 Uiso 1 1 calc R . .
C19 C -0.4616(3) 0.4265(2) -0.3599(2) 0.0274(5) Uani 1 1 d . . .
C20 C -0.5608(3) 0.3753(2) -0.4263(2) 0.0287(5) Uani 1 1 d . . .
C21 C -0.5961(3) 0.4496(3) -0.5651(2) 0.0298(5) Uani 1 1 d . . .
H21 H -0.6608 0.4149 -0.6095 0.036 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0483(9) 0.0510(9) 0.0305(7) -0.0068(6) -0.0092(6) -0.0240(7)
F2 0.0516(9) 0.0466(9) 0.0233(7) 0.0001(6) -0.0079(6) -0.0132(7)
F3 0.0470(9) 0.0293(7) 0.0285(7) 0.0020(5) 0.0035(6) -0.0127(6)
F4 0.0445(9) 0.0328(7) 0.0345(7) -0.0047(6) -0.0041(6) -0.0195(6)
O1 0.0472(11) 0.0357(9) 0.0376(9) -0.0051(7) -0.0039(8) -0.0224(8)
O2 0.0594(13) 0.0545(12) 0.0299(9) -0.0031(8) -0.0120(8) -0.0310(10)
C1 0.0267(11) 0.0245(10) 0.0292(11) -0.0048(9) 0.0015(9) -0.0051(9)
C2 0.0356(13) 0.0262(11) 0.0274(11) -0.0013(9) 0.0011(9) -0.0083(9)
C3 0.0382(13) 0.0298(11) 0.0213(10) -0.0009(8) -0.0030(9) -0.0074(10)
C4 0.0304(12) 0.0289(11) 0.0251(11) -0.0050(9) -0.0025(9) -0.0064(9)
C5 0.0235(10) 0.0223(10) 0.0213(10) -0.0058(8) -0.0008(8) -0.0030(8)
C6 0.0283(11) 0.0248(10) 0.0250(10) -0.0089(8) -0.0008(8) -0.0079(9)
C7 0.0243(11) 0.0215(10) 0.0239(10) -0.0057(8) 0.0009(8) -0.0047(8)
C8 0.0289(11) 0.0246(10) 0.0268(10) -0.0087(8) 0.0008(8) -0.0088(9)
C9 0.0314(12) 0.0233(10) 0.0245(10) -0.0017(8) 0.0036(9) -0.0064(9)
C10 0.0325(12) 0.0308(11) 0.0188(10) -0.0027(8) -0.0022(8) -0.0034(9)
C11 0.0293(11) 0.0325(11) 0.0250(11) -0.0087(9) -0.0038(8) -0.0087(9)
C12 0.0253(11) 0.0242(10) 0.0200(10) -0.0047(8) 0.0000(8) -0.0044(8)
C13 0.0248(11) 0.0257(10) 0.0254(10) -0.0086(8) -0.0008(8) -0.0064(8)
C14 0.0237(10) 0.0224(10) 0.0239(10) -0.0065(8) 0.0006(8) -0.0047(8)
C15 0.0338(13) 0.0304(12) 0.0421(13) -0.0136(10) 0.0044(10) -0.0108(10)
C16 0.0396(14) 0.0326(13) 0.0415(14) -0.0070(11) 0.0105(11) -0.0079(11)
C17 0.0439(15) 0.0373(13) 0.0282(12) -0.0063(10) 0.0008(10) 0.0025(11)
C18 0.0359(14) 0.0378(13) 0.0334(12) -0.0113(10) -0.0035(10) -0.0031(10)
C19 0.0256(11) 0.0266(11) 0.0278(11) -0.0111(9) 0.0004(8) -0.0015(9)
C20 0.0240(11) 0.0251(10) 0.0347(12) -0.0104(9) 0.0030(9) -0.0039(8)
C21 0.0274(11) 0.0305(11) 0.0333(12) -0.0130(9) -0.0036(9) -0.0058(9)
_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 C11 1.343(2) . ?
F2 C10 1.348(2) . ?
F3 C9 1.345(2) . ?
F4 C8 1.341(2) . ?
O1 C1 1.220(3) . ?
O2 C4 1.215(3) . ?
C1 C2 1.480(3) . ?
C1 C14 1.489(3) . ?
C2 C3 1.327(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.481(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.498(3) . ?
C5 C6 1.375(3) . ?
C5 C14 1.414(3) . ?
C6 C7 1.414(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(3) . ?
C7 C12 1.422(3) . ?
C8 C9 1.357(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.357(3) . ?
C11 C12 1.419(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.355(4) . ?
C15 C20 1.434(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.422(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.395(3) 2_464 ?
C19 C20 1.432(3) . ?
C20 C21 1.397(3) . ?
C21 C19 1.395(3) 2_464 ?
C21 H21 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 120.9(2) . . ?
O1 C1 C14 122.0(2) . . ?
C2 C1 C14 117.2(2) . . ?
C3 C2 C1 122.7(2) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O2 C4 C3 121.4(2) . . ?
O2 C4 C5 121.6(2) . . ?
C3 C4 C5 116.93(19) . . ?
C6 C5 C14 120.70(19) . . ?
C6 C5 C4 118.99(19) . . ?
C14 C5 C4 120.31(19) . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 C12 118.69(19) . . ?
C6 C7 C12 119.60(19) . . ?
F4 C8 C9 119.47(19) . . ?
F4 C8 C7 119.31(18) . . ?
C9 C8 C7 121.2(2) . . ?
F3 C9 C8 121.0(2) . . ?
F3 C9 C10 118.76(19) . . ?
C8 C9 C10 120.26(19) . . ?
F2 C10 C11 121.3(2) . . ?
F2 C10 C9 118.24(19) . . ?
C11 C10 C9 120.5(2) . . ?
F1 C11 C10 119.38(19) . . ?
F1 C11 C12 119.49(19) . . ?
C10 C11 C12 121.1(2) . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 C7 119.36(18) . . ?
C11 C12 C7 118.24(19) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C5 120.35(19) . . ?
C13 C14 C1 119.37(19) . . ?
C5 C14 C1 120.27(19) . . ?
C16 C15 C20 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C20 C15 H15 119.6 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C21 C19 C18 122.5(2) 2_464 . ?
C21 C19 C20 119.2(2) 2_464 . ?
C18 C19 C20 118.3(2) . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 C15 122.0(2) . . ?
C19 C20 C15 118.8(2) . . ?
C19 C21 C20 121.6(2) 2_464 . ?
C19 C21 H21 119.2 2_464 . ?
C20 C21 H21 119.2 . . ?
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
O1 C1 C2 C3 174.9(2) . . . . ?
C14 C1 C2 C3 -3.9(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 O2 -175.2(2) . . . . ?
C2 C3 C4 C5 3.3(3) . . . . ?
O2 C4 C5 C6 -4.4(3) . . . . ?
C3 C4 C5 C6 177.0(2) . . . . ?
O2 C4 C5 C14 175.2(2) . . . . ?
C3 C4 C5 C14 -3.3(3) . . . . ?
C14 C5 C6 C7 -0.2(3) . . . . ?
C4 C5 C6 C7 179.45(18) . . . . ?
C5 C6 C7 C8 179.86(19) . . . . ?
C5 C6 C7 C12 0.7(3) . . . . ?
C6 C7 C8 F4 1.0(3) . . . . ?
C12 C7 C8 F4 -179.84(18) . . . . ?
C6 C7 C8 C9 -178.9(2) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
F4 C8 C9 F3 -0.1(3) . . . . ?
C7 C8 C9 F3 179.81(19) . . . . ?
F4 C8 C9 C10 -179.85(19) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
F3 C9 C10 F2 -1.1(3) . . . . ?
C8 C9 C10 F2 178.66(19) . . . . ?
F3 C9 C10 C11 179.3(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
F2 C10 C11 F1 0.7(3) . . . . ?
C9 C10 C11 F1 -179.74(19) . . . . ?
F2 C10 C11 C12 -178.12(19) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
F1 C11 C12 C13 0.2(3) . . . . ?
C10 C11 C12 C13 179.0(2) . . . . ?
F1 C11 C12 C7 -179.92(19) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C8 C7 C12 C13 -179.85(19) . . . . ?
C6 C7 C12 C13 -0.6(3) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C6 C7 C12 C11 179.47(19) . . . . ?
C11 C12 C13 C14 180.0(2) . . . . ?
C7 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C5 0.4(3) . . . . ?
C12 C13 C14 C1 -179.42(18) . . . . ?
C6 C5 C14 C13 -0.4(3) . . . . ?
C4 C5 C14 C13 180.00(19) . . . . ?
C6 C5 C14 C1 179.45(19) . . . . ?
C4 C5 C14 C1 -0.2(3) . . . . ?
O1 C1 C14 C13 4.8(3) . . . . ?
C2 C1 C14 C13 -176.43(19) . . . . ?
O1 C1 C14 C5 -175.1(2) . . . . ?
C2 C1 C14 C5 3.7(3) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C21 179.0(2) . . . 2_464 ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C21 C19 C20 C21 0.7(3) 2_464 . . . ?
C18 C19 C20 C21 -179.9(2) . . . . ?
C21 C19 C20 C15 -179.1(2) 2_464 . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C16 C15 C20 C21 -179.6(2) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C19 C20 C21 C19 -0.7(4) . . . 2_464 ?
C15 C20 C21 C19 179.1(2) . . . 2_464 ?
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.087