# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zhiy3
_database_code_depnum_ccdc_archive 'CCDC 928304'
_audit_update_record             
;
2013-03-07 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
#TrackingRef '18362_web_deposit_cif_file_0_ZhiyongYANG_1362663779.zhiy3.cif'

_audit_creation_date             2012-02-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled Jan 17 2012 15:45:47, GUI svn.r4036)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C28 H22 F2 O2'
_chemical_formula_sum            'C28 H22 F2 O2'
_chemical_formula_weight         428.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.9507(9)
_cell_length_b                   14.1404(14)
_cell_length_c                   15.7474(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2215.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      72.8404
_cell_measurement_theta_min      4.2016
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82430
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12591
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.20
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega 50.00 109.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
2 omega 11.00 40.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -99.0000 -90.0000 29

#__ type_ start__ end____ width___ exp.time_
3 omega 25.00 125.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -60.0000 100

#__ type_ start__ end____ width___ exp.time_
4 omega -14.00 71.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -38.0000 150.0000 85

#__ type_ start__ end____ width___ exp.time_
5 omega -17.00 66.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -38.0000 30.0000 83

#__ type_ start__ end____ width___ exp.time_
6 omega 0.00 93.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -125.0000 60.0000 93

#__ type_ start__ end____ width___ exp.time_
7 omega -141.00 -58.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 178.0000 60.0000 83

#__ type_ start__ end____ width___ exp.time_
8 omega 39.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -60.0000 32

#__ type_ start__ end____ width___ exp.time_
9 omega 38.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
10 omega 40.00 121.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 60.0000 81

#__ type_ start__ end____ width___ exp.time_
11 omega 39.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
12 omega 38.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 33

#__ type_ start__ end____ width___ exp.time_
13 omega 123.00 148.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
14 omega 39.00 70.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 90.0000 31

#__ type_ start__ end____ width___ exp.time_
15 omega 42.00 69.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 30.0000 27

#__ type_ start__ end____ width___ exp.time_
16 omega 40.00 70.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 150.0000 30

#__ type_ start__ end____ width___ exp.time_
17 omega 38.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 60.0000 33

#__ type_ start__ end____ width___ exp.time_
18 omega 37.00 65.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 28

#__ type_ start__ end____ width___ exp.time_
19 omega 91.00 159.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 30.0000 68

#__ type_ start__ end____ width___ exp.time_
20 omega 39.00 71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 32

#__ type_ start__ end____ width___ exp.time_
21 omega 49.00 76.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
22 omega 38.00 178.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 0.0000 -180.0000 140

#__ type_ start__ end____ width___ exp.time_
23 omega 49.00 99.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -90.0000 50
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0643563000
_diffrn_orient_matrix_UB_12      0.0411297000
_diffrn_orient_matrix_UB_13      0.0809229000
_diffrn_orient_matrix_UB_21      -0.0760708000
_diffrn_orient_matrix_UB_22      0.0935862000
_diffrn_orient_matrix_UB_23      -0.0142053000
_diffrn_orient_matrix_UB_31      -0.1186981000
_diffrn_orient_matrix_UB_32      -0.0377885000
_diffrn_orient_matrix_UB_33      0.0531053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3411
_reflns_number_total             3951
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(17)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1059
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.41534(16) 0.52730(10) 0.78152(10) 0.0710(4) Uani 1 1 d . . .
F2 F -0.13124(19) -0.15902(11) 0.49265(10) 0.0832(5) Uani 1 1 d . . .
O1 O 0.27701(18) 0.20252(11) 0.26273(9) 0.0584(4) Uani 1 1 d . . .
O2 O 0.1184(2) 0.11751(13) 1.01909(10) 0.0730(5) Uani 1 1 d . . .
C1 C 0.2066(2) 0.20506(14) 0.61942(12) 0.0420(4) Uani 1 1 d . . .
C2 C 0.1453(2) 0.13228(14) 0.66056(12) 0.0435(4) Uani 1 1 d . . .
C11 C 0.2593(2) 0.29035(14) 0.66400(12) 0.0424(4) Uani 1 1 d . . .
C12 C 0.1808(2) 0.34317(15) 0.71958(13) 0.0488(5) Uani 1 1 d . . .
H12 H 0.0907 0.3245 0.7306 0.059 Uiso 1 1 calc R . .
C13 C 0.2329(2) 0.42292(16) 0.75921(14) 0.0543(5) Uani 1 1 d . . .
H13 H 0.1794 0.4589 0.7973 0.065 Uiso 1 1 calc R . .
C14 C 0.3637(2) 0.44882(14) 0.74228(13) 0.0496(5) Uani 1 1 d . . .
C15 C 0.4438(2) 0.39944(15) 0.68746(13) 0.0510(5) Uani 1 1 d . . .
H15 H 0.5338 0.4185 0.6769 0.061 Uiso 1 1 calc R . .
C16 C 0.3899(2) 0.32076(14) 0.64773(12) 0.0457(4) Uani 1 1 d . . .
H16 H 0.4434 0.2866 0.6083 0.055 Uiso 1 1 calc R . .
C21 C 0.0741(2) 0.05460(14) 0.61495(12) 0.0440(4) Uani 1 1 d . . .
C22 C -0.0235(2) 0.07493(16) 0.55426(13) 0.0499(5) Uani 1 1 d . . .
H22 H -0.0427 0.1390 0.5406 0.060 Uiso 1 1 calc R . .
C23 C -0.0928(2) 0.00333(17) 0.51352(15) 0.0566(5) Uani 1 1 d . . .
H23 H -0.1595 0.0177 0.4723 0.068 Uiso 1 1 calc R . .
C24 C -0.0637(2) -0.08869(16) 0.53355(14) 0.0564(6) Uani 1 1 d . . .
C25 C 0.0319(3) -0.11256(16) 0.59327(14) 0.0560(5) Uani 1 1 d . . .
H25 H 0.0511 -0.1769 0.6059 0.067 Uiso 1 1 calc R . .
C26 C 0.0991(2) -0.03977(15) 0.63438(13) 0.0495(5) Uani 1 1 d . . .
H26 H 0.1637 -0.0547 0.6767 0.059 Uiso 1 1 calc R . .
C31 C 0.22663(18) 0.20555(13) 0.52522(11) 0.0397(4) Uani 1 1 d . . .
C32 C 0.1847(2) 0.28238(13) 0.47729(12) 0.0410(4) Uani 1 1 d . . .
H32 H 0.1448 0.3349 0.5052 0.049 Uiso 1 1 calc R . .
C33 C 0.1997(2) 0.28455(14) 0.38922(12) 0.0443(4) Uani 1 1 d . . .
H33 H 0.1687 0.3373 0.3574 0.053 Uiso 1 1 calc R . .
C34 C 0.2605(2) 0.20873(14) 0.34875(12) 0.0447(4) Uani 1 1 d . . .
C35 C 0.3074(2) 0.13255(15) 0.39565(13) 0.0501(5) Uani 1 1 d . . .
H35 H 0.3514 0.0816 0.3679 0.060 Uiso 1 1 calc R . .
C36 C 0.2900(2) 0.13074(14) 0.48296(13) 0.0488(5) Uani 1 1 d . . .
H36 H 0.3215 0.0780 0.5146 0.059 Uiso 1 1 calc R . .
C37 C 0.1966(3) 0.26368(19) 0.21027(14) 0.0612(6) Uani 1 1 d . . .
H37A H 0.2112 0.2479 0.1504 0.092 Uiso 1 1 calc R . .
H37B H 0.2224 0.3296 0.2204 0.092 Uiso 1 1 calc R . .
H37C H 0.1015 0.2552 0.2244 0.092 Uiso 1 1 calc R . .
C41 C 0.1391(2) 0.12659(14) 0.75517(12) 0.0448(4) Uani 1 1 d . . .
C42 C 0.2535(2) 0.13437(18) 0.80637(14) 0.0576(6) Uani 1 1 d . . .
H42 H 0.3393 0.1423 0.7809 0.069 Uiso 1 1 calc R . .
C43 C 0.2424(3) 0.13051(19) 0.89368(15) 0.0643(6) Uani 1 1 d . . .
H43 H 0.3208 0.1352 0.9279 0.077 Uiso 1 1 calc R . .
C44 C 0.1177(3) 0.11984(15) 0.93191(13) 0.0552(5) Uani 1 1 d . . .
C45 C 0.0047(2) 0.10959(16) 0.88304(14) 0.0537(5) Uani 1 1 d . . .
H45 H -0.0808 0.1007 0.9088 0.064 Uiso 1 1 calc R . .
C46 C 0.0173(2) 0.11247(15) 0.79482(13) 0.0501(5) Uani 1 1 d . . .
H46 H -0.0608 0.1044 0.7609 0.060 Uiso 1 1 calc R . .
C47 C -0.0097(4) 0.1129(3) 1.06057(18) 0.1065(13) Uani 1 1 d . . .
H47A H -0.0663 0.1652 1.0409 0.160 Uiso 1 1 calc R . .
H47B H 0.0030 0.1177 1.1221 0.160 Uiso 1 1 calc R . .
H47C H -0.0532 0.0526 1.0470 0.160 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 C14 1.370(2) . ?
F2 C24 1.362(3) . ?
O1 C34 1.367(2) . ?
O1 C37 1.439(3) . ?
O2 C44 1.373(3) . ?
O2 C47 1.433(4) . ?
C1 C2 1.360(3) . ?
C1 C11 1.491(3) . ?
C1 C31 1.497(3) . ?
C2 C21 1.492(3) . ?
C2 C41 1.493(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.366(3) . ?
C15 C16 1.384(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.370(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.388(3) . ?
C31 C32 1.387(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.386(3) . ?
C41 C42 1.399(3) . ?
C41 C46 1.377(3) . ?
C42 C43 1.380(3) . ?
C43 C44 1.387(4) . ?
C44 C45 1.371(4) . ?
C45 C46 1.395(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
C34 O1 C37 117.61(17) . . ?
C44 O2 C47 116.9(2) . . ?
C2 C1 C11 123.06(17) . . ?
C2 C1 C31 122.37(18) . . ?
C11 C1 C31 114.58(16) . . ?
C1 C2 C21 122.74(17) . . ?
C1 C2 C41 122.31(18) . . ?
C21 C2 C41 114.90(17) . . ?
C12 C11 C1 122.22(19) . . ?
C12 C11 C16 118.29(19) . . ?
C16 C11 C1 119.45(18) . . ?
C13 C12 C11 120.6(2) . . ?
C14 C13 C12 118.78(19) . . ?
F1 C14 C13 118.82(19) . . ?
C15 C14 F1 118.7(2) . . ?
C15 C14 C13 122.5(2) . . ?
C14 C15 C16 118.1(2) . . ?
C15 C16 C11 121.77(19) . . ?
C22 C21 C2 120.65(19) . . ?
C26 C21 C2 121.01(19) . . ?
C26 C21 C22 118.3(2) . . ?
C23 C22 C21 121.0(2) . . ?
C24 C23 C22 118.9(2) . . ?
F2 C24 C23 118.7(2) . . ?
F2 C24 C25 118.9(2) . . ?
C23 C24 C25 122.3(2) . . ?
C24 C25 C26 118.0(2) . . ?
C25 C26 C21 121.5(2) . . ?
C32 C31 C1 120.19(16) . . ?
C32 C31 C36 117.95(17) . . ?
C36 C31 C1 121.85(17) . . ?
C31 C32 C33 121.73(17) . . ?
C34 C33 C32 119.12(18) . . ?
O1 C34 C33 123.88(18) . . ?
O1 C34 C35 115.94(17) . . ?
C33 C34 C35 120.17(18) . . ?
C36 C35 C34 120.05(19) . . ?
C35 C36 C31 120.92(18) . . ?
C42 C41 C2 122.47(19) . . ?
C46 C41 C2 119.77(19) . . ?
C46 C41 C42 117.75(18) . . ?
C43 C42 C41 120.4(2) . . ?
C42 C43 C44 120.5(2) . . ?
O2 C44 C43 115.6(2) . . ?
C45 C44 O2 124.2(2) . . ?
C45 C44 C43 120.13(19) . . ?
C44 C45 C46 118.8(2) . . ?
C41 C46 C45 122.3(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
F1 C14 C15 C16 -179.46(19) . . . . ?
F2 C24 C25 C26 -179.8(2) . . . . ?
O1 C34 C35 C36 -177.3(2) . . . . ?
O2 C44 C45 C46 -179.4(2) . . . . ?
C1 C2 C21 C22 -51.9(3) . . . . ?
C1 C2 C21 C26 130.8(2) . . . . ?
C1 C2 C41 C42 -52.2(3) . . . . ?
C1 C2 C41 C46 128.3(2) . . . . ?
C1 C11 C12 C13 -179.23(19) . . . . ?
C1 C11 C16 C15 -179.94(19) . . . . ?
C1 C31 C32 C33 -178.88(18) . . . . ?
C1 C31 C36 C35 179.9(2) . . . . ?
C2 C1 C11 C12 -52.1(3) . . . . ?
C2 C1 C11 C16 130.2(2) . . . . ?
C2 C1 C31 C32 127.8(2) . . . . ?
C2 C1 C31 C36 -53.6(3) . . . . ?
C2 C21 C22 C23 -178.1(2) . . . . ?
C2 C21 C26 C25 179.0(2) . . . . ?
C2 C41 C42 C43 178.7(2) . . . . ?
C2 C41 C46 C45 -177.89(19) . . . . ?
C11 C1 C2 C21 170.21(18) . . . . ?
C11 C1 C2 C41 -7.0(3) . . . . ?
C11 C1 C31 C32 -52.3(3) . . . . ?
C11 C1 C31 C36 126.3(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C11 C16 C15 2.3(3) . . . . ?
C12 C13 C14 F1 -179.8(2) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
C16 C11 C12 C13 -1.5(3) . . . . ?
C21 C2 C41 C42 130.4(2) . . . . ?
C21 C2 C41 C46 -49.1(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C21 C26 C25 1.6(3) . . . . ?
C22 C23 C24 F2 -179.3(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -1.6(3) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C31 C1 C2 C21 -9.9(3) . . . . ?
C31 C1 C2 C41 172.91(18) . . . . ?
C31 C1 C11 C12 128.1(2) . . . . ?
C31 C1 C11 C16 -49.6(2) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C32 C31 C36 C35 -1.5(3) . . . . ?
C32 C33 C34 O1 178.20(19) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 1.9(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C36 C31 C32 C33 2.5(3) . . . . ?
C37 O1 C34 C33 -17.4(3) . . . . ?
C37 O1 C34 C35 161.8(2) . . . . ?
C41 C2 C21 C22 125.4(2) . . . . ?
C41 C2 C21 C26 -51.8(3) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C42 C41 C46 C45 2.6(3) . . . . ?
C42 C43 C44 O2 -179.6(2) . . . . ?
C42 C43 C44 C45 2.4(4) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C44 C45 C46 C41 -1.0(3) . . . . ?
C46 C41 C42 C43 -1.8(3) . . . . ?
C47 O2 C44 C43 176.0(3) . . . . ?
C47 O2 C44 C45 -6.1(4) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zhiy4molt
_database_code_depnum_ccdc_archive 'CCDC 928305'
_audit_update_record             
;
2013-03-07 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
#TrackingRef '18363_web_deposit_cif_file_1_ZhiyongYANG_1362663779.zhiy4molt.cif'

_audit_creation_date             2012-04-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled Apr 18 2012 19:25:42, GUI svn.r4196)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C28 H22 F2 O2'
_chemical_formula_sum            'C28 H22 F2 O2'
_chemical_formula_weight         428.46
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

_space_group_IT_number           4

_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   9.9658(5)
_cell_length_b                   10.8639(5)
_cell_length_c                   10.6141(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.330(5)
_cell_angle_gamma                90.00
_cell_volume                     1122.65(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.4391
_cell_measurement_theta_min      3.1548
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99417
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5546
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -58.00 50.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -22.9984 77.0000 0.0000 108

#__ type_ start__ end____ width___ exp.time_
2 omega -59.00 50.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -22.9984 77.0000 120.0000 109

#__ type_ start__ end____ width___ exp.time_
3 omega -58.00 50.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -22.9984 77.0000 -120.0000 108
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0459937000
_diffrn_orient_matrix_UB_12      0.0068525000
_diffrn_orient_matrix_UB_13      -0.0605640000
_diffrn_orient_matrix_UB_21      -0.0554451000
_diffrn_orient_matrix_UB_22      -0.0179801000
_diffrn_orient_matrix_UB_23      0.0281334000
_diffrn_orient_matrix_UB_31      -0.0108989000
_diffrn_orient_matrix_UB_32      0.0623838000
_diffrn_orient_matrix_UB_33      0.0148242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2402
_reflns_number_total             2867
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1038
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.1919(2) 0.3883(3) 0.1928(2) 0.0607(8) Uani 1 1 d . . .
F2 F 0.4779(2) 0.2699(2) 0.6046(2) 0.0537(7) Uani 1 1 d . . .
O1 O -0.5093(2) 0.7524(3) 0.8868(3) 0.0432(7) Uani 1 1 d . . .
O2 O 0.2253(3) 0.6574(3) 1.3091(2) 0.0411(7) Uani 1 1 d . . .
C1 C -0.0710(3) 0.5178(3) 0.7174(3) 0.0261(8) Uani 1 1 d . . .
C2 C 0.0558(4) 0.5027(3) 0.7903(3) 0.0275(8) Uani 1 1 d . . .
C10 C -0.5342(4) 0.7326(5) 1.0131(4) 0.0596(14) Uani 1 1 d . . .
H10A H -0.5599 0.6465 1.0218 0.089 Uiso 1 1 calc R . .
H10B H -0.6089 0.7864 1.0262 0.089 Uiso 1 1 calc R . .
H10C H -0.4507 0.7515 1.0777 0.089 Uiso 1 1 calc R . .
C11 C -0.1883(3) 0.5726(3) 0.7655(3) 0.0284(9) Uani 1 1 d . . .
C12 C -0.2175(4) 0.5433(3) 0.8851(3) 0.0300(9) Uani 1 1 d . . .
H12 H -0.1638 0.4826 0.9375 0.036 Uiso 1 1 calc R . .
C13 C -0.3235(4) 0.6009(4) 0.9291(4) 0.0328(9) Uani 1 1 d . . .
H13 H -0.3416 0.5792 1.0106 0.039 Uiso 1 1 calc R . .
C14 C -0.4025(4) 0.6894(4) 0.8547(4) 0.0331(9) Uani 1 1 d . . .
C15 C -0.3777(4) 0.7170(3) 0.7337(4) 0.0327(9) Uani 1 1 d . . .
H15 H -0.4337 0.7756 0.6803 0.039 Uiso 1 1 calc R . .
C16 C -0.2730(4) 0.6600(4) 0.6910(4) 0.0308(9) Uani 1 1 d . . .
H16 H -0.2575 0.6805 0.6083 0.037 Uiso 1 1 calc R . .
C20 C 0.3059(4) 0.5776(4) 1.4018(4) 0.0492(12) Uani 1 1 d . . .
H20A H 0.3927 0.5593 1.3764 0.074 Uiso 1 1 calc R . .
H20B H 0.2555 0.5008 1.4064 0.074 Uiso 1 1 calc R . .
H20C H 0.3249 0.6177 1.4865 0.074 Uiso 1 1 calc R . .
C21 C 0.1000(3) 0.5441(3) 0.9269(3) 0.0260(8) Uani 1 1 d . . .
C22 C 0.0728(3) 0.6628(3) 0.9682(3) 0.0274(8) Uani 1 1 d . . .
H22 H 0.0240 0.7200 0.9077 0.033 Uiso 1 1 calc R . .
C23 C 0.1161(4) 0.6966(3) 1.0950(3) 0.0306(9) Uani 1 1 d . . .
H23 H 0.0959 0.7768 1.1215 0.037 Uiso 1 1 calc R . .
C24 C 0.1888(4) 0.6152(4) 1.1849(4) 0.0306(9) Uani 1 1 d . . .
C25 C 0.2178(4) 0.4987(4) 1.1463(3) 0.0346(9) Uani 1 1 d . . .
H25 H 0.2675 0.4422 1.2071 0.041 Uiso 1 1 calc R . .
C26 C 0.1738(4) 0.4647(3) 1.0179(3) 0.0327(9) Uani 1 1 d . . .
H26 H 0.1949 0.3846 0.9919 0.039 Uiso 1 1 calc R . .
C31 C -0.1035(3) 0.4843(3) 0.5775(3) 0.0279(8) Uani 1 1 d . . .
C32 C -0.2163(4) 0.4109(4) 0.5260(3) 0.0338(9) Uani 1 1 d . . .
H32 H -0.2744 0.3832 0.5805 0.041 Uiso 1 1 calc R . .
C33 C -0.2462(4) 0.3771(4) 0.3970(4) 0.0417(10) Uani 1 1 d . . .
H33 H -0.3224 0.3257 0.3631 0.050 Uiso 1 1 calc R . .
C34 C -0.1629(4) 0.4200(4) 0.3203(4) 0.0400(10) Uani 1 1 d . . .
C35 C -0.0533(4) 0.4950(4) 0.3640(3) 0.0358(9) Uani 1 1 d . . .
H35 H 0.0015 0.5245 0.3073 0.043 Uiso 1 1 calc R . .
C36 C -0.0237(3) 0.5272(4) 0.4937(3) 0.0301(9) Uani 1 1 d . . .
H36 H 0.0523 0.5795 0.5258 0.036 Uiso 1 1 calc R . .
C41 C 0.1674(3) 0.4380(3) 0.7412(3) 0.0253(8) Uani 1 1 d . . .
C42 C 0.1528(4) 0.3184(3) 0.6938(3) 0.0306(9) Uani 1 1 d . . .
H42 H 0.0694 0.2754 0.6918 0.037 Uiso 1 1 calc R . .
C43 C 0.2576(4) 0.2609(4) 0.6493(3) 0.0306(9) Uani 1 1 d . . .
H43 H 0.2475 0.1789 0.6175 0.037 Uiso 1 1 calc R . .
C44 C 0.3763(4) 0.3255(4) 0.6523(3) 0.0324(9) Uani 1 1 d . . .
C45 C 0.3962(4) 0.4423(4) 0.6995(4) 0.0338(9) Uani 1 1 d . . .
H45 H 0.4801 0.4842 0.7007 0.041 Uiso 1 1 calc R . .
C46 C 0.2918(3) 0.4986(4) 0.7458(3) 0.0289(8) Uani 1 1 d . . .
H46 H 0.3050 0.5792 0.7811 0.035 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 1.366(4) . ?
F2 C44 1.366(4) . ?
O1 C10 1.430(5) . ?
O1 C14 1.368(4) . ?
O2 C20 1.424(5) . ?
O2 C24 1.369(4) . ?
C1 C2 1.343(4) . ?
C1 C11 1.495(5) . ?
C1 C31 1.495(5) . ?
C2 C21 1.493(5) . ?
C2 C41 1.500(5) . ?
C11 C12 1.398(5) . ?
C11 C16 1.398(5) . ?
C12 C13 1.392(5) . ?
C13 C14 1.379(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.371(5) . ?
C21 C22 1.407(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.373(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.389(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.363(5) . ?
C34 C35 1.363(5) . ?
C35 C36 1.389(5) . ?
C41 C42 1.390(5) . ?
C41 C46 1.395(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.369(5) . ?
C44 C45 1.364(5) . ?
C45 C46 1.384(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 C10 117.3(3) . . ?
C24 O2 C20 117.2(3) . . ?
C2 C1 C11 124.0(3) . . ?
C2 C1 C31 121.3(3) . . ?
C11 C1 C31 114.6(3) . . ?
C1 C2 C21 124.7(3) . . ?
C1 C2 C41 122.3(3) . . ?
C21 C2 C41 113.0(3) . . ?
C12 C11 C1 123.3(3) . . ?
C16 C11 C1 119.9(3) . . ?
C16 C11 C12 116.8(3) . . ?
C13 C12 C11 121.5(3) . . ?
C14 C13 C12 120.1(3) . . ?
O1 C14 C13 125.8(4) . . ?
O1 C14 C15 115.0(3) . . ?
C13 C14 C15 119.1(3) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C11 122.0(3) . . ?
C22 C21 C2 122.8(3) . . ?
C26 C21 C2 119.6(3) . . ?
C26 C21 C22 117.6(3) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 120.8(4) . . ?
O2 C24 C23 116.2(3) . . ?
O2 C24 C25 124.3(3) . . ?
C25 C24 C23 119.5(3) . . ?
C24 C25 C26 119.5(4) . . ?
C21 C26 C25 121.9(4) . . ?
C32 C31 C1 121.0(3) . . ?
C32 C31 C36 117.6(3) . . ?
C36 C31 C1 121.4(3) . . ?
C33 C32 C31 121.6(3) . . ?
C34 C33 C32 118.1(4) . . ?
C33 C34 F1 118.6(4) . . ?
C33 C34 C35 123.2(4) . . ?
C35 C34 F1 118.2(3) . . ?
C34 C35 C36 118.2(3) . . ?
C35 C36 C31 121.3(4) . . ?
C42 C41 C2 122.3(3) . . ?
C42 C41 C46 118.5(3) . . ?
C46 C41 C2 119.1(3) . . ?
C43 C42 C41 121.1(3) . . ?
C44 C43 C42 118.2(3) . . ?
F2 C44 C43 118.0(3) . . ?
C45 C44 F2 119.1(3) . . ?
C45 C44 C43 122.9(3) . . ?
C44 C45 C46 118.7(3) . . ?
C45 C46 C41 120.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C34 C35 C36 180.0(4) . . . . ?
F2 C44 C45 C46 179.0(3) . . . . ?
O1 C14 C15 C16 179.8(3) . . . . ?
O2 C24 C25 C26 178.9(3) . . . . ?
C1 C2 C21 C22 -48.1(5) . . . . ?
C1 C2 C21 C26 133.5(4) . . . . ?
C1 C2 C41 C42 -56.6(5) . . . . ?
C1 C2 C41 C46 124.8(4) . . . . ?
C1 C11 C12 C13 176.7(4) . . . . ?
C1 C11 C16 C15 -176.9(3) . . . . ?
C1 C31 C32 C33 -178.7(4) . . . . ?
C1 C31 C36 C35 179.4(3) . . . . ?
C2 C1 C11 C12 -43.2(5) . . . . ?
C2 C1 C11 C16 135.2(4) . . . . ?
C2 C1 C31 C32 129.9(4) . . . . ?
C2 C1 C31 C36 -51.3(5) . . . . ?
C2 C21 C22 C23 -179.8(3) . . . . ?
C2 C21 C26 C25 179.8(3) . . . . ?
C2 C41 C42 C43 -179.9(3) . . . . ?
C2 C41 C46 C45 -179.0(3) . . . . ?
C10 O1 C14 C13 5.7(5) . . . . ?
C10 O1 C14 C15 -176.6(4) . . . . ?
C11 C1 C2 C21 -3.4(6) . . . . ?
C11 C1 C2 C41 174.9(3) . . . . ?
C11 C1 C31 C32 -52.2(5) . . . . ?
C11 C1 C31 C36 126.5(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C12 C13 C14 O1 179.9(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C13 C14 C15 C16 -2.4(5) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C16 C11 C12 C13 -1.7(5) . . . . ?
C20 O2 C24 C23 -177.0(3) . . . . ?
C20 O2 C24 C25 4.1(5) . . . . ?
C21 C2 C41 C42 121.9(4) . . . . ?
C21 C2 C41 C46 -56.6(4) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C22 C23 C24 O2 -179.1(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
C31 C1 C2 C21 174.2(4) . . . . ?
C31 C1 C2 C41 -7.4(5) . . . . ?
C31 C1 C11 C12 139.1(3) . . . . ?
C31 C1 C11 C16 -42.5(5) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
C32 C33 C34 F1 -179.4(4) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C36 1.3(6) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C36 C31 C32 C33 2.5(6) . . . . ?
C41 C2 C21 C22 133.4(4) . . . . ?
C41 C2 C21 C26 -45.0(4) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C41 C46 C45 2.4(5) . . . . ?
C42 C43 C44 F2 -178.0(3) . . . . ?
C42 C43 C44 C45 1.4(6) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C44 C45 C46 C41 -1.6(5) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?



