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

#######################################################################
#
#                 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_140310-200K-1

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H23 F3 O4'
_chemical_formula_moiety         'C27 H23 F3 O4'
_chemical_formula_weight         468.47
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.904(4)
_cell_length_b                   10.633(4)
_cell_length_c                   13.243(5)
_cell_angle_alpha                100.6126(15)
_cell_angle_beta                 103.125(6)
_cell_angle_gamma                117.338(5)
_cell_volume                     1137.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5016
_cell_measurement_theta_min      4.69
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488.00
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            23988
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5137
_reflns_number_gt                4201
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1539
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5137
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0875P)²+0.2081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.98565(16) 0.70051(13) 0.80747(8) 0.0686(4) Uani 1.0 2 d . . .
F2 F 0.8816(2) 0.78917(13) 0.70770(13) 0.0904(6) Uani 1.0 2 d . . .
F3 F 1.05792(15) 0.74859(16) 0.67623(10) 0.0915(6) Uani 1.0 2 d . . .
O1 O 0.30600(15) 0.14871(13) 0.12529(9) 0.0423(3) Uani 1.0 2 d . . .
O2 O 0.19691(13) -0.05396(12) 0.17701(9) 0.0391(3) Uani 1.0 2 d . . .
O3 O 0.61189(15) 0.00430(14) 0.31652(10) 0.0432(3) Uani 1.0 2 d . . .
O4 O 0.54762(15) 0.03270(14) 0.15234(9) 0.0424(3) Uani 1.0 2 d . . .
C1 C 0.79662(16) 0.53628(14) 0.62730(10) 0.0243(3) Uani 1.0 2 d . . .
C2 C 0.76299(15) 0.50837(14) 0.51303(10) 0.0219(3) Uani 1.0 2 d . . .
C3 C 0.64611(15) 0.36266(14) 0.44221(10) 0.0227(3) Uani 1.0 2 d . . .
C4 C 0.56026(15) 0.24973(14) 0.48186(10) 0.0231(3) Uani 1.0 2 d . . .
C5 C 0.59220(16) 0.27838(14) 0.59346(11) 0.0241(3) Uani 1.0 2 d . . .
C6 C 0.71083(16) 0.42163(15) 0.66798(10) 0.0242(3) Uani 1.0 2 d . . .
C7 C 0.59165(18) 0.30647(15) 0.31876(11) 0.0291(3) Uani 1.0 2 d . . .
C8 C 0.46790(17) 0.13408(14) 0.28549(11) 0.0262(3) Uani 1.0 2 d . . .
C9 C 0.42702(17) 0.10885(15) 0.38955(11) 0.0284(3) Uani 1.0 2 d . . .
C10 C 0.92908(19) 0.69164(16) 0.70483(12) 0.0337(4) Uani 1.0 2 d . . .
C11 C 0.83598(15) 0.62727(14) 0.46243(10) 0.0232(3) Uani 1.0 2 d . . .
C12 C 0.7561(2) 0.70030(19) 0.43358(15) 0.0391(4) Uani 1.0 2 d . . .
C13 C 0.8162(3) 0.8083(2) 0.38389(17) 0.0483(5) Uani 1.0 2 d . . .
C14 C 0.9569(2) 0.84411(18) 0.36305(14) 0.0415(4) Uani 1.0 2 d . . .
C15 C 1.0353(2) 0.77074(19) 0.38956(16) 0.0436(4) Uani 1.0 2 d . . .
C16 C 0.97579(19) 0.66244(18) 0.43894(14) 0.0369(4) Uani 1.0 2 d . . .
C17 C 0.72763(17) 0.44041(15) 0.78607(11) 0.0270(3) Uani 1.0 2 d . . .
C18 C 0.6762(2) 0.52392(19) 0.84066(12) 0.0366(4) Uani 1.0 2 d . . .
C19 C 0.6781(2) 0.5288(2) 0.94694(13) 0.0410(4) Uani 1.0 2 d . . .
C20 C 0.7322(2) 0.45195(19) 1.00083(12) 0.0404(4) Uani 1.0 2 d . . .
C21 C 0.7843(3) 0.3695(2) 0.94621(14) 0.0462(5) Uani 1.0 2 d . . .
C22 C 0.7816(3) 0.36277(19) 0.83997(13) 0.0385(4) Uani 1.0 2 d . . .
C23 C 0.7317(3) 0.4546(3) 1.11554(15) 0.0626(6) Uani 1.0 2 d . . .
C24 C 0.31740(18) 0.08100(15) 0.18671(11) 0.0290(3) Uani 1.0 2 d . . .
C25 C 0.0451(3) -0.1164(3) 0.08731(16) 0.0538(5) Uani 1.0 2 d . . .
C26 C 0.55036(17) 0.04852(15) 0.25528(12) 0.0285(3) Uani 1.0 2 d . . .
C27 C 0.6223(3) -0.0475(3) 0.11486(17) 0.0535(5) Uani 1.0 2 d . . .
H1 H 0.5332 0.2003 0.6196 0.0290 Uiso 1.0 2 calc R . .
H2 H 0.6849 0.3251 0.2949 0.0349 Uiso 1.0 2 calc R . .
H3 H 0.5385 0.3560 0.2857 0.0349 Uiso 1.0 2 calc R . .
H4 H 0.3192 0.0952 0.3830 0.0341 Uiso 1.0 2 calc R . .
H5 H 0.4274 0.0197 0.4012 0.0341 Uiso 1.0 2 calc R . .
H6 H 0.6589 0.6764 0.4479 0.0469 Uiso 1.0 2 calc R . .
H7 H 0.7600 0.8575 0.3643 0.0579 Uiso 1.0 2 calc R . .
H8 H 0.9993 0.9193 0.3305 0.0498 Uiso 1.0 2 calc R . .
H9 H 1.1315 0.7941 0.3740 0.0523 Uiso 1.0 2 calc R . .
H10 H 1.0314 0.6122 0.4567 0.0443 Uiso 1.0 2 calc R . .
H11 H 0.6393 0.5783 0.8054 0.0439 Uiso 1.0 2 calc R . .
H12 H 0.6416 0.5861 0.9829 0.0492 Uiso 1.0 2 calc R . .
H13 H 0.8226 0.3164 0.9820 0.0554 Uiso 1.0 2 calc R . .
H14 H 0.8171 0.3045 0.8039 0.0462 Uiso 1.0 2 calc R . .
H15 H 0.7999 0.5584 1.1662 0.0751 Uiso 1.0 2 calc R . .
H16 H 0.7747 0.3943 1.1399 0.0751 Uiso 1.0 2 calc R . .
H17 H 0.6201 0.4128 1.1147 0.0751 Uiso 1.0 2 calc R . .
H18 H 0.0036 -0.0489 0.0962 0.0646 Uiso 1.0 2 calc R . .
H19 H -0.0344 -0.2147 0.0876 0.0646 Uiso 1.0 2 calc R . .
H20 H 0.0634 -0.1280 0.0174 0.0646 Uiso 1.0 2 calc R . .
H21 H 0.7375 0.0065 0.1614 0.0642 Uiso 1.0 2 calc R . .
H22 H 0.6127 -0.0543 0.0385 0.0642 Uiso 1.0 2 calc R . .
H23 H 0.5671 -0.1488 0.1194 0.0642 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F1 C10 1.315(2) yes . .
F2 C10 1.319(3) yes . .
F3 C10 1.316(3) yes . .
O1 C24 1.201(3) yes . .
O2 C24 1.3378(17) yes . .
O2 C25 1.447(3) yes . .
O3 C26 1.196(3) yes . .
O4 C26 1.335(3) yes . .
O4 C27 1.453(4) yes . .
C1 C2 1.416(2) yes . .
C1 C6 1.413(2) yes . .
C1 C10 1.5091(16) yes . .
C2 C3 1.3945(15) yes . .
C2 C11 1.504(2) yes . .
C3 C4 1.392(2) yes . .
C3 C7 1.5048(19) yes . .
C4 C5 1.382(2) yes . .
C4 C9 1.5024(15) yes . .
C5 C6 1.3966(15) yes . .
C6 C17 1.500(2) yes . .
C7 C8 1.5653(18) yes . .
C8 C9 1.557(3) yes . .
C8 C24 1.524(2) yes . .
C8 C26 1.533(3) yes . .
C11 C12 1.383(3) yes . .
C11 C16 1.385(3) yes . .
C12 C13 1.391(4) yes . .
C13 C14 1.374(4) yes . .
C14 C15 1.367(4) yes . .
C15 C16 1.389(3) yes . .
C17 C18 1.384(3) yes . .
C17 C22 1.388(3) yes . .
C18 C19 1.394(3) yes . .
C19 C20 1.381(4) yes . .
C20 C21 1.382(4) yes . .
C20 C23 1.515(3) yes . .
C21 C22 1.389(3) yes . .
C5 H1 0.950 no . .
C7 H2 0.990 no . .
C7 H3 0.990 no . .
C9 H4 0.990 no . .
C9 H5 0.990 no . .
C12 H6 0.950 no . .
C13 H7 0.950 no . .
C14 H8 0.950 no . .
C15 H9 0.950 no . .
C16 H10 0.950 no . .
C18 H11 0.950 no . .
C19 H12 0.950 no . .
C21 H13 0.950 no . .
C22 H14 0.950 no . .
C23 H15 0.980 no . .
C23 H16 0.980 no . .
C23 H17 0.980 no . .
C25 H18 0.980 no . .
C25 H19 0.980 no . .
C25 H20 0.980 no . .
C27 H21 0.980 no . .
C27 H22 0.980 no . .
C27 H23 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C24 O2 C25 116.03(15) yes . . .
C26 O4 C27 115.76(17) yes . . .
C2 C1 C6 121.13(10) yes . . .
C2 C1 C10 118.05(13) yes . . .
C6 C1 C10 120.81(12) yes . . .
C1 C2 C3 117.72(13) yes . . .
C1 C2 C11 124.41(10) yes . . .
C3 C2 C11 117.72(12) yes . . .
C2 C3 C4 121.30(13) yes . . .
C2 C3 C7 127.16(13) yes . . .
C4 C3 C7 111.51(10) yes . . .
C3 C4 C5 120.61(10) yes . . .
C3 C4 C9 111.37(12) yes . . .
C5 C4 C9 127.75(13) yes . . .
C4 C5 C6 120.28(13) yes . . .
C1 C6 C5 118.92(13) yes . . .
C1 C6 C17 125.86(10) yes . . .
C5 C6 C17 115.12(13) yes . . .
C3 C7 C8 104.18(12) yes . . .
C7 C8 C9 106.09(11) yes . . .
C7 C8 C24 111.26(14) yes . . .
C7 C8 C26 108.96(14) yes . . .
C9 C8 C24 112.59(14) yes . . .
C9 C8 C26 109.26(15) yes . . .
C24 C8 C26 108.60(12) yes . . .
C4 C9 C8 104.08(11) yes . . .
F1 C10 F2 106.08(16) yes . . .
F1 C10 F3 104.88(15) yes . . .
F1 C10 C1 114.97(14) yes . . .
F2 C10 F3 104.91(16) yes . . .
F2 C10 C1 112.38(15) yes . . .
F3 C10 C1 112.77(15) yes . . .
C2 C11 C12 118.57(15) yes . . .
C2 C11 C16 123.01(17) yes . . .
C12 C11 C16 118.36(16) yes . . .
C11 C12 C13 120.8(2) yes . . .
C12 C13 C14 120.1(3) yes . . .
C13 C14 C15 119.5(2) yes . . .
C14 C15 C16 120.7(2) yes . . .
C11 C16 C15 120.4(2) yes . . .
C6 C17 C18 121.12(17) yes . . .
C6 C17 C22 120.26(17) yes . . .
C18 C17 C22 118.36(16) yes . . .
C17 C18 C19 120.6(2) yes . . .
C18 C19 C20 121.2(3) yes . . .
C19 C20 C21 118.02(18) yes . . .
C19 C20 C23 121.4(3) yes . . .
C21 C20 C23 120.5(3) yes . . .
C20 C21 C22 121.3(3) yes . . .
C17 C22 C21 120.6(3) yes . . .
O1 C24 O2 123.89(13) yes . . .
O1 C24 C8 125.78(12) yes . . .
O2 C24 C8 110.33(14) yes . . .
O3 C26 O4 124.4(2) yes . . .
O3 C26 C8 124.49(16) yes . . .
O4 C26 C8 111.12(16) yes . . .
C4 C5 H1 119.860 no . . .
C6 C5 H1 119.859 no . . .
C3 C7 H2 110.921 no . . .
C3 C7 H3 110.915 no . . .
C8 C7 H2 110.923 no . . .
C8 C7 H3 110.917 no . . .
H2 C7 H3 108.946 no . . .
C4 C9 H4 110.941 no . . .
C4 C9 H5 110.934 no . . .
C8 C9 H4 110.946 no . . .
C8 C9 H5 110.945 no . . .
H4 C9 H5 108.950 no . . .
C11 C12 H6 119.591 no . . .
C13 C12 H6 119.583 no . . .
C12 C13 H7 119.942 no . . .
C14 C13 H7 119.934 no . . .
C13 C14 H8 120.248 no . . .
C15 C14 H8 120.248 no . . .
C14 C15 H9 119.640 no . . .
C16 C15 H9 119.645 no . . .
C11 C16 H10 119.767 no . . .
C15 C16 H10 119.786 no . . .
C17 C18 H11 119.725 no . . .
C19 C18 H11 119.717 no . . .
C18 C19 H12 119.408 no . . .
C20 C19 H12 119.418 no . . .
C20 C21 H13 119.345 no . . .
C22 C21 H13 119.352 no . . .
C17 C22 H14 119.704 no . . .
C21 C22 H14 119.716 no . . .
C20 C23 H15 109.464 no . . .
C20 C23 H16 109.464 no . . .
C20 C23 H17 109.470 no . . .
H15 C23 H16 109.474 no . . .
H15 C23 H17 109.472 no . . .
H16 C23 H17 109.483 no . . .
O2 C25 H18 109.475 no . . .
O2 C25 H19 109.468 no . . .
O2 C25 H20 109.467 no . . .
H18 C25 H19 109.471 no . . .
H18 C25 H20 109.474 no . . .
H19 C25 H20 109.472 no . . .
O4 C27 H21 109.467 no . . .
O4 C27 H22 109.473 no . . .
O4 C27 H23 109.467 no . . .
H21 C27 H22 109.466 no . . .
H21 C27 H23 109.476 no . . .
H22 C27 H23 109.479 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C25 O2 C24 O1 -1.2(3) no . . . .
C25 O2 C24 C8 178.83(15) no . . . .
C27 O4 C26 O3 1.56(18) no . . . .
C27 O4 C26 C8 -179.80(10) no . . . .
C2 C1 C6 C5 0.6(3) no . . . .
C2 C1 C6 C17 -175.51(15) no . . . .
C6 C1 C2 C3 -2.1(3) no . . . .
C6 C1 C2 C11 173.38(15) no . . . .
C2 C1 C10 F1 -161.89(16) no . . . .
C2 C1 C10 F2 76.6(2) no . . . .
C2 C1 C10 F3 -41.7(3) no . . . .
C10 C1 C2 C3 176.87(15) no . . . .
C10 C1 C2 C11 -7.7(3) no . . . .
C6 C1 C10 F1 17.1(3) no . . . .
C6 C1 C10 F2 -104.43(19) no . . . .
C6 C1 C10 F3 137.23(17) no . . . .
C10 C1 C6 C5 -178.28(16) no . . . .
C10 C1 C6 C17 5.6(3) no . . . .
C1 C2 C3 C4 2.7(3) no . . . .
C1 C2 C3 C7 -179.39(15) no . . . .
C1 C2 C11 C12 -89.52(17) no . . . .
C1 C2 C11 C16 93.4(2) no . . . .
C3 C2 C11 C12 85.94(18) no . . . .
C3 C2 C11 C16 -91.13(16) no . . . .
C11 C2 C3 C4 -173.09(14) no . . . .
C11 C2 C3 C7 4.8(3) no . . . .
C2 C3 C4 C5 -1.9(3) no . . . .
C2 C3 C4 C9 172.61(15) no . . . .
C2 C3 C7 C8 176.54(16) no . . . .
C4 C3 C7 C8 -5.4(2) no . . . .
C7 C3 C4 C5 179.92(15) no . . . .
C7 C3 C4 C9 -5.6(2) no . . . .
C3 C4 C5 C6 0.3(3) no . . . .
C3 C4 C9 C8 14.07(19) no . . . .
C5 C4 C9 C8 -171.96(17) no . . . .
C9 C4 C5 C6 -173.17(16) no . . . .
C4 C5 C6 C1 0.3(3) no . . . .
C4 C5 C6 C17 176.83(15) no . . . .
C1 C6 C17 C18 67.7(3) no . . . .
C1 C6 C17 C22 -118.23(18) no . . . .
C5 C6 C17 C18 -108.58(17) no . . . .
C5 C6 C17 C22 65.5(2) no . . . .
C3 C7 C8 C9 13.62(18) no . . . .
C3 C7 C8 C24 136.39(14) no . . . .
C3 C7 C8 C26 -103.90(14) no . . . .
C7 C8 C9 C4 -16.63(18) no . . . .
C7 C8 C24 O1 16.1(3) no . . . .
C7 C8 C24 O2 -163.96(14) no . . . .
C7 C8 C26 O3 97.25(15) no . . . .
C7 C8 C26 O4 -81.39(12) no . . . .
C9 C8 C24 O1 135.04(17) no . . . .
C9 C8 C24 O2 -45.02(19) no . . . .
C24 C8 C9 C4 -138.55(13) no . . . .
C9 C8 C26 O3 -18.25(15) no . . . .
C9 C8 C26 O4 163.11(8) no . . . .
C26 C8 C9 C4 100.69(12) no . . . .
C24 C8 C26 O3 -141.41(12) no . . . .
C24 C8 C26 O4 39.95(14) no . . . .
C26 C8 C24 O1 -103.83(19) no . . . .
C26 C8 C24 O2 76.12(17) no . . . .
C2 C11 C12 C13 -178.31(10) no . . . .
C2 C11 C16 C15 178.34(10) no . . . .
C12 C11 C16 C15 1.25(19) no . . . .
C16 C11 C12 C13 -1.09(19) no . . . .
C11 C12 C13 C14 -0.2(3) no . . . .
C12 C13 C14 C15 1.3(3) no . . . .
C13 C14 C15 C16 -1.1(3) no . . . .
C14 C15 C16 C11 -0.2(3) no . . . .
C6 C17 C18 C19 173.87(10) no . . . .
C6 C17 C22 C21 -174.45(11) no . . . .
C18 C17 C22 C21 -0.21(19) no . . . .
C22 C17 C18 C19 -0.32(19) no . . . .
C17 C18 C19 C20 0.5(2) no . . . .
C18 C19 C20 C21 -0.1(2) no . . . .
C18 C19 C20 C23 -178.88(12) no . . . .
C19 C20 C21 C22 -0.4(3) no . . . .
C23 C20 C21 C22 178.34(14) no . . . .
C20 C21 C22 C17 0.6(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 C6 2.8107(15) no . .
F1 C17 2.6741(19) no . .
F1 C18 2.957(3) no . .
F1 C22 3.386(3) no . .
F2 C2 3.084(2) no . .
F2 C6 3.343(3) no . .
F2 C11 3.206(3) no . .
F2 C12 3.350(3) no . .
F3 C2 2.8239(15) no . .
F3 C6 3.554(2) no . .
F3 C11 2.7814(18) no . .
F3 C16 2.910(3) no . .
O1 O4 3.140(3) no . .
O1 C7 2.8546(18) no . .
O1 C25 2.660(3) no . .
O1 C26 3.333(3) no . .
O2 O4 3.272(3) no . .
O2 C9 2.7895(17) no . .
O2 C26 2.992(3) no . .
O3 C4 3.391(3) no . .
O3 C7 3.305(3) no . .
O3 C9 2.793(3) no . .
O3 C24 3.543(3) no . .
O3 C27 2.661(3) no . .
O4 C7 3.091(3) no . .
O4 C24 2.670(3) no . .
C1 C4 2.7773(16) no . .
C1 C12 3.407(3) no . .
C1 C16 3.497(3) no . .
C1 C18 3.308(3) no . .
C2 C5 2.820(3) no . .
C3 C6 2.795(2) no . .
C3 C12 3.272(3) no . .
C3 C16 3.373(3) no . .
C3 C26 3.341(3) no . .
C4 C26 3.301(3) no . .
C5 C18 3.442(3) no . .
C5 C22 3.094(3) no . .
C7 C11 3.0081(18) no . .
C7 C12 3.573(3) no . .
C10 C11 2.982(3) no . .
C10 C17 3.068(3) no . .
C10 C18 3.437(3) no . .
C11 C14 2.789(3) no . .
C12 C15 2.746(4) no . .
C13 C16 2.753(4) no . .
C17 C20 2.813(3) no . .
C18 C21 2.752(4) no . .
C19 C22 2.753(4) no . .
F2 O1 3.352(3) no . 2_666
F2 O2 3.440(3) no . 2_666
F2 C24 3.284(3) no . 2_666
F3 O3 3.079(2) no . 2_766
F3 O4 3.3924(19) no . 2_766
F3 C26 3.244(3) no . 2_766
F3 C27 3.365(2) no . 2_766
O1 F2 3.352(3) no . 2_666
O1 C18 3.343(3) no . 2_666
O1 C27 3.499(3) no . 2_655
O2 F2 3.440(3) no . 2_666
O2 C21 3.557(3) no . 2_656
O2 C22 3.357(3) no . 2_656
O3 F3 3.079(2) no . 2_766
O3 C5 3.373(3) no . 2_656
O4 F3 3.3924(19) no . 2_766
C5 O3 3.373(3) no . 2_656
C5 C12 3.502(4) no . 2_666
C7 C23 3.591(3) no . 1_554
C12 C5 3.502(4) no . 2_666
C18 O1 3.343(3) no . 2_666
C19 C25 3.557(3) no . 1_666
C21 O2 3.557(3) no . 2_656
C21 C21 3.589(3) no . 2_767
C22 O2 3.357(3) no . 2_656
C23 C7 3.591(3) no . 1_556
C24 F2 3.284(3) no . 2_666
C25 C19 3.557(3) no . 1_444
C26 F3 3.244(3) no . 2_766
C27 F3 3.365(2) no . 2_766
C27 O1 3.499(3) no . 2_655
F1 H11 3.0507 no . .
F2 H6 3.2784 no . .
F2 H11 3.1618 no . .
F3 H10 2.8937 no . .
O1 H2 3.2865 no . .
O1 H3 2.4630 no . .
O1 H4 3.5446 no . .
O1 H18 2.6324 no . .
O1 H20 2.6210 no . .
O2 H4 2.5617 no . .
O2 H5 3.0105 no . .
O3 H2 3.2297 no . .
O3 H5 2.4002 no . .
O3 H21 2.6305 no . .
O3 H23 2.6277 no . .
O4 H2 2.8053 no . .
C1 H1 3.2810 no . .
C1 H6 3.3803 no . .
C1 H10 3.5349 no . .
C1 H11 3.1798 no . .
C2 H2 2.8755 no . .
C2 H3 2.9128 no . .
C2 H6 2.6184 no . .
C2 H10 2.7112 no . .
C3 H1 3.2654 no . .
C3 H4 2.9588 no . .
C3 H5 3.1257 no . .
C3 H6 3.2661 no . .
C3 H10 3.4379 no . .
C4 H2 3.0836 no . .
C4 H3 3.0198 no . .
C5 H4 2.9354 no . .
C5 H5 2.8502 no . .
C5 H14 3.0218 no . .
C6 H11 2.6726 no . .
C6 H14 2.6583 no . .
C7 H4 3.0379 no . .
C7 H5 3.2582 no . .
C9 H1 2.8012 no . .
C9 H2 3.2412 no . .
C9 H3 3.0611 no . .
C10 H11 3.2579 no . .
C11 H2 2.9892 no . .
C11 H3 3.0090 no . .
C11 H7 3.2660 no . .
C11 H9 3.2612 no . .
C12 H3 3.1747 no . .
C12 H8 3.2560 no . .
C12 H10 3.2375 no . .
C13 H9 3.2255 no . .
C14 H6 3.2495 no . .
C14 H10 3.2481 no . .
C15 H7 3.2262 no . .
C16 H2 3.2089 no . .
C16 H6 3.2367 no . .
C16 H8 3.2540 no . .
C17 H1 2.5633 no . .
C17 H12 3.2644 no . .
C17 H13 3.2635 no . .
C18 H1 3.5140 no . .
C18 H14 3.2414 no . .
C19 H13 3.2285 no . .
C19 H15 2.7762 no . .
C19 H16 3.3143 no . .
C19 H17 2.7799 no . .
C20 H11 3.2687 no . .
C20 H14 3.2662 no . .
C21 H12 3.2289 no . .
C21 H15 3.1454 no . .
C21 H16 2.5582 no . .
C21 H17 3.1289 no . .
C22 H1 2.9212 no . .
C22 H11 3.2420 no . .
C23 H12 2.6786 no . .
C23 H13 2.6607 no . .
C24 H2 3.1022 no . .
C24 H3 2.5431 no . .
C24 H4 2.5708 no . .
C24 H5 3.1000 no . .
C24 H18 2.5997 no . .
C24 H19 3.1769 no . .
C24 H20 2.6005 no . .
C26 H2 2.4932 no . .
C26 H3 3.2792 no . .
C26 H4 3.2925 no . .
C26 H5 2.5012 no . .
C26 H21 2.6045 no . .
C26 H22 3.1763 no . .
C26 H23 2.5941 no . .
H1 H4 3.0133 no . .
H1 H5 2.8072 no . .
H1 H14 2.8488 no . .
H2 H10 3.2119 no . .
H3 H4 3.3344 no . .
H3 H6 3.1705 no . .
H6 H7 2.3344 no . .
H7 H8 2.3265 no . .
H8 H9 2.3155 no . .
H9 H10 2.3311 no . .
H11 H12 2.3316 no . .
H12 H15 2.7193 no . .
H12 H17 2.7351 no . .
H13 H14 2.3258 no . .
H13 H15 3.3295 no . .
H13 H16 2.3367 no . .
H13 H17 3.3146 no . .
F1 H13 3.0827 no . 2_767
F1 H16 2.9739 no . 2_767
F1 H20 2.7416 no . 1_666
F1 H21 2.9259 no . 2_766
F2 H4 2.9348 no . 2_666
F2 H8 2.9576 no . 2_776
F2 H18 2.9664 no . 2_666
F2 H21 3.1733 no . 2_766
F3 H2 2.9580 no . 2_766
F3 H10 3.5051 no . 2_766
F3 H16 3.5818 no . 2_767
F3 H21 2.5733 no . 2_766
O1 H11 2.6285 no . 2_666
O1 H12 3.2798 no . 2_666
O1 H17 3.1467 no . 1_554
O1 H18 3.3032 no . 2_555
O1 H22 2.6633 no . 2_655
O2 H8 3.0903 no . 1_445
O2 H9 3.3464 no . 1_445
O2 H13 3.0681 no . 2_656
O2 H14 2.6658 no . 2_656
O3 H1 2.4233 no . 2_656
O3 H7 2.6521 no . 1_545
O4 H13 3.5344 no . 2_656
O4 H16 3.5114 no . 1_554
O4 H22 2.7725 no . 2_655
C1 H10 3.0519 no . 2_766
C2 H10 2.8576 no . 2_766
C3 H6 3.5335 no . 2_666
C3 H10 3.0341 no . 2_766
C4 H5 3.5338 no . 2_656
C4 H6 2.8999 no . 2_666
C4 H9 3.4880 no . 2_766
C4 H10 3.4330 no . 2_766
C5 H5 3.1000 no . 2_656
C5 H6 2.7006 no . 2_666
C5 H7 3.3346 no . 2_666
C5 H9 3.1290 no . 2_766
C6 H6 3.1944 no . 2_666
C6 H9 3.3500 no . 2_766
C6 H10 3.4515 no . 2_766
C7 H11 3.3233 no . 2_666
C7 H16 3.3131 no . 1_554
C7 H17 3.1365 no . 1_554
C9 H1 3.4699 no . 2_656
C9 H6 3.3735 no . 2_666
C9 H8 3.5627 no . 1_445
C9 H9 3.2076 no . 1_445
C10 H21 3.1397 no . 2_766
C11 H10 3.5764 no . 2_766
C12 H1 3.4587 no . 2_666
C12 H4 3.3990 no . 2_666
C13 H1 3.4092 no . 2_666
C13 H15 3.4610 no . 1_554
C14 H4 3.2538 no . 1_665
C14 H15 3.0580 no . 1_554
C15 H4 3.3362 no . 1_665
C15 H5 3.4997 no . 1_665
C15 H14 3.3708 no . 2_766
C15 H15 2.9764 no . 1_554
C16 H10 3.4323 no . 2_766
C16 H15 3.3478 no . 1_554
C18 H3 3.2589 no . 2_666
C18 H17 3.4456 no . 2_667
C18 H19 3.4225 no . 1_666
C19 H12 3.2530 no . 2_667
C19 H17 3.2485 no . 2_667
C19 H19 2.7570 no . 1_666
C19 H23 3.4221 no . 2_656
C20 H12 3.5962 no . 2_667
C20 H19 2.9990 no . 1_666
C20 H23 2.9837 no . 2_656
C21 H13 3.5251 no . 2_767
C21 H20 3.5763 no . 2_656
C21 H23 2.9573 no . 2_656
C22 H9 3.4983 no . 2_766
C22 H19 3.5712 no . 2_656
C22 H23 3.3868 no . 2_656
C23 H2 2.9779 no . 1_556
C23 H3 3.2902 no . 1_556
C23 H12 3.4190 no . 2_667
C23 H19 3.3545 no . 1_666
C23 H23 3.5021 no . 2_656
C24 H11 3.4250 no . 2_666
C24 H22 3.2030 no . 2_655
C25 H8 3.3304 no . 1_445
C25 H12 3.4871 no . 1_444
C25 H13 3.0763 no . 2_656
C25 H14 3.2579 no . 2_656
C25 H18 3.3236 no . 2_555
C26 H1 3.2645 no . 2_656
C27 H22 3.4192 no . 2_655
H1 O3 2.4233 no . 2_656
H1 C9 3.4699 no . 2_656
H1 C12 3.4587 no . 2_666
H1 C13 3.4092 no . 2_666
H1 C26 3.2645 no . 2_656
H1 H5 2.5195 no . 2_656
H1 H6 2.8439 no . 2_666
H1 H7 2.7466 no . 2_666
H1 H9 3.2752 no . 2_766
H2 F3 2.9580 no . 2_766
H2 C23 2.9779 no . 1_554
H2 H10 3.5261 no . 2_766
H2 H15 3.1935 no . 1_554
H2 H16 2.5152 no . 1_554
H2 H17 2.7653 no . 1_554
H3 C18 3.2589 no . 2_666
H3 C23 3.2902 no . 1_554
H3 H11 2.3498 no . 2_666
H3 H15 3.4413 no . 1_554
H3 H16 3.2910 no . 1_554
H3 H17 2.6522 no . 1_554
H4 F2 2.9348 no . 2_666
H4 C12 3.3990 no . 2_666
H4 C14 3.2538 no . 1_445
H4 C15 3.3362 no . 1_445
H4 H6 2.8733 no . 2_666
H4 H8 2.6642 no . 1_445
H4 H9 2.8314 no . 1_445
H5 C4 3.5338 no . 2_656
H5 C5 3.1000 no . 2_656
H5 C15 3.4997 no . 1_445
H5 H1 2.5195 no . 2_656
H5 H5 2.8874 no . 2_656
H5 H9 2.6867 no . 1_445
H5 H14 3.3197 no . 2_656
H6 C3 3.5335 no . 2_666
H6 C4 2.8999 no . 2_666
H6 C5 2.7006 no . 2_666
H6 C6 3.1944 no . 2_666
H6 C9 3.3735 no . 2_666
H6 H1 2.8439 no . 2_666
H6 H4 2.8733 no . 2_666
H6 H11 3.4809 no . 2_666
H7 O3 2.6521 no . 1_565
H7 C5 3.3346 no . 2_666
H7 H1 2.7466 no . 2_666
H7 H21 3.3767 no . 1_565
H7 H23 3.3413 no . 1_565
H8 F2 2.9576 no . 2_776
H8 O2 3.0903 no . 1_665
H8 C9 3.5627 no . 1_665
H8 C25 3.3304 no . 1_665
H8 H4 2.6642 no . 1_665
H8 H15 3.3727 no . 1_554
H8 H18 3.1904 no . 1_665
H8 H19 3.1417 no . 1_665
H8 H21 3.5961 no . 1_565
H9 O2 3.3464 no . 1_665
H9 C4 3.4880 no . 2_766
H9 C5 3.1290 no . 2_766
H9 C6 3.3500 no . 2_766
H9 C9 3.2076 no . 1_665
H9 C22 3.4983 no . 2_766
H9 H1 3.2752 no . 2_766
H9 H4 2.8314 no . 1_665
H9 H5 2.6867 no . 1_665
H9 H14 2.6525 no . 2_766
H9 H15 3.2308 no . 1_554
H10 F3 3.5051 no . 2_766
H10 C1 3.0519 no . 2_766
H10 C2 2.8576 no . 2_766
H10 C3 3.0341 no . 2_766
H10 C4 3.4330 no . 2_766
H10 C6 3.4515 no . 2_766
H10 C11 3.5764 no . 2_766
H10 C16 3.4323 no . 2_766
H10 H2 3.5261 no . 2_766
H10 H10 2.7128 no . 2_766
H11 O1 2.6285 no . 2_666
H11 C7 3.3233 no . 2_666
H11 C24 3.4250 no . 2_666
H11 H3 2.3498 no . 2_666
H11 H6 3.4809 no . 2_666
H11 H17 3.0250 no . 2_667
H12 O1 3.2798 no . 2_666
H12 C19 3.2530 no . 2_667
H12 C20 3.5962 no . 2_667
H12 C23 3.4190 no . 2_667
H12 C25 3.4871 no . 1_666
H12 H12 2.7545 no . 2_667
H12 H17 2.6272 no . 2_667
H12 H18 3.5780 no . 1_666
H12 H19 2.7129 no . 1_666
H12 H23 3.5214 no . 1_566
H13 F1 3.0827 no . 2_767
H13 O2 3.0681 no . 2_656
H13 O4 3.5344 no . 2_656
H13 C21 3.5251 no . 2_767
H13 C25 3.0763 no . 2_656
H13 H19 3.0025 no . 2_656
H13 H20 2.7140 no . 2_656
H13 H23 3.2128 no . 2_656
H14 O2 2.6658 no . 2_656
H14 C15 3.3708 no . 2_766
H14 C25 3.2579 no . 2_656
H14 H5 3.3197 no . 2_656
H14 H9 2.6525 no . 2_766
H14 H15 3.2703 no . 2_767
H14 H19 2.9322 no . 2_656
H14 H20 3.5963 no . 2_656
H15 C13 3.4610 no . 1_556
H15 C14 3.0580 no . 1_556
H15 C15 2.9764 no . 1_556
H15 C16 3.3478 no . 1_556
H15 H2 3.1935 no . 1_556
H15 H3 3.4413 no . 1_556
H15 H8 3.3727 no . 1_556
H15 H9 3.2308 no . 1_556
H15 H14 3.2703 no . 2_767
H15 H19 2.7671 no . 1_666
H16 F1 2.9739 no . 2_767
H16 F3 3.5818 no . 2_767
H16 O4 3.5114 no . 1_556
H16 C7 3.3131 no . 1_556
H16 H2 2.5152 no . 1_556
H16 H3 3.2910 no . 1_556
H17 O1 3.1467 no . 1_556
H17 C7 3.1365 no . 1_556
H17 C18 3.4456 no . 2_667
H17 C19 3.2485 no . 2_667
H17 H2 2.7653 no . 1_556
H17 H3 2.6522 no . 1_556
H17 H11 3.0250 no . 2_667
H17 H12 2.6272 no . 2_667
H17 H22 3.3037 no . 2_656
H17 H23 3.2145 no . 2_656
H18 F2 2.9664 no . 2_666
H18 O1 3.3032 no . 2_555
H18 C25 3.3236 no . 2_555
H18 H8 3.1904 no . 1_445
H18 H12 3.5780 no . 1_444
H18 H18 2.9212 no . 2_555
H18 H20 2.8236 no . 2_555
H18 H21 3.2114 no . 1_455
H19 C18 3.4225 no . 1_444
H19 C19 2.7570 no . 1_444
H19 C20 2.9990 no . 1_444
H19 C22 3.5712 no . 2_656
H19 C23 3.3545 no . 1_444
H19 H8 3.1417 no . 1_445
H19 H12 2.7129 no . 1_444
H19 H13 3.0025 no . 2_656
H19 H14 2.9322 no . 2_656
H19 H15 2.7671 no . 1_444
H20 F1 2.7416 no . 1_444
H20 C21 3.5763 no . 2_656
H20 H13 2.7140 no . 2_656
H20 H14 3.5963 no . 2_656
H20 H18 2.8236 no . 2_555
H20 H20 3.5405 no . 2_555
H20 H21 3.4738 no . 2_655
H20 H22 3.2386 no . 2_655
H21 F1 2.9259 no . 2_766
H21 F2 3.1733 no . 2_766
H21 F3 2.5733 no . 2_766
H21 C10 3.1397 no . 2_766
H21 H7 3.3767 no . 1_545
H21 H8 3.5961 no . 1_545
H21 H18 3.2114 no . 1_655
H21 H20 3.4738 no . 2_655
H22 O1 2.6633 no . 2_655
H22 O4 2.7725 no . 2_655
H22 C24 3.2030 no . 2_655
H22 C27 3.4192 no . 2_655
H22 H17 3.3037 no . 2_656
H22 H20 3.2386 no . 2_655
H22 H22 3.0209 no . 2_655
H23 C19 3.4221 no . 2_656
H23 C20 2.9837 no . 2_656
H23 C21 2.9573 no . 2_656
H23 C22 3.3868 no . 2_656
H23 C23 3.5021 no . 2_656
H23 H7 3.3413 no . 1_545
H23 H12 3.5214 no . 1_544
H23 H13 3.2128 no . 2_656
H23 H17 3.2145 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================


_database_code_depnum_ccdc_archive 'CCDC 1012045'
