# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mo_d8v22467_0m
_database_code_depnum_ccdc_archive 'CCDC 2216875'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 F6'
_chemical_formula_weight         470.44

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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.6213(5)
_cell_length_b                   11.2948(5)
_cell_length_c                   21.9100(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.817(2)
_cell_angle_gamma                90
_cell_volume                     2378.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      5.183
_cell_measurement_theta_max      49.158

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35359
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4660
_reflns_number_gt                2944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.4815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4660
_refine_ls_number_parameters     362
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.1678(6) 0.0471(5) 0.5106(2) 0.136(2) Uani 0.7 1 d D U P A 1
F2 F 0.1775(6) -0.1059(4) 0.4608(3) 0.1409(19) Uani 0.6 1 d D U P A 1
F3 F 0.0856(6) 0.0454(9) 0.4178(3) 0.160(3) Uani 0.6 1 d D U P A 1
F4 F 0.6828(19) -0.0507(6) 0.0824(3) 0.199(4) Uani 0.5 1 d D U P B 1
F5 F 0.5840(10) 0.0792(8) 0.0344(3) 0.177(3) Uani 0.5 1 d D U P B 1
F6 F 0.7937(11) 0.0964(15) 0.0447(5) 0.220(5) Uani 0.5 1 d D U P B 1
F1' F 0.1751(13) -0.0015(15) 0.5098(5) 0.148(6) Uani 0.3 1 d D U P A 2
F2' F 0.1296(10) -0.0669(12) 0.4243(6) 0.184(5) Uani 0.4 1 d D U P A 2
F3' F 0.1001(9) 0.1111(8) 0.4461(6) 0.167(4) Uani 0.4 1 d D U P A 2
F4' F 0.8085(7) -0.0149(7) 0.0749(2) 0.1257(15) Uani 0.5 1 d D U P B 2
F5' F 0.5875(10) -0.0225(13) 0.0614(6) 0.219(4) Uani 0.5 1 d D U P B 2
F6' F 0.7055(18) 0.1163(8) 0.0269(3) 0.188(4) Uani 0.5 1 d D U P B 2
C1 C 0.83182(19) 0.53240(17) 0.29871(9) 0.0658(5) Uani 1 1 d . . . . .
H1 H 0.8258 0.4778 0.2669 0.079 Uiso 1 1 calc R U . . .
C2 C 0.84448(18) 0.65404(17) 0.28487(9) 0.0646(5) Uani 1 1 d . . . . .
C3 C 0.8454(2) 0.6962(2) 0.22446(11) 0.0821(6) Uani 1 1 d . . . . .
H3 H 0.8400 0.6430 0.1920 0.099 Uiso 1 1 calc R U . . .
C4 C 0.8542(3) 0.8150(3) 0.21325(14) 0.0974(8) Uani 1 1 d . . . . .
H4 H 0.8531 0.8424 0.1732 0.117 Uiso 1 1 calc R U . . .
C5 C 0.8649(3) 0.8950(2) 0.26151(17) 0.1013(8) Uani 1 1 d . . . . .
H5 H 0.8714 0.9756 0.2533 0.122 Uiso 1 1 calc R U . . .
C6 C 0.8660(2) 0.8577(2) 0.31977(15) 0.0905(7) Uani 1 1 d . . . . .
H6 H 0.8738 0.9127 0.3514 0.109 Uiso 1 1 calc R U . . .
C7 C 0.85537(19) 0.73649(18) 0.33355(11) 0.0700(6) Uani 1 1 d . . . . .
C8 C 0.8559(2) 0.6933(2) 0.39400(11) 0.0810(6) Uani 1 1 d . . . . .
H8 H 0.8645 0.7462 0.4265 0.097 Uiso 1 1 calc R U . . .
C9 C 0.8443(2) 0.5764(2) 0.40530(10) 0.0780(6) Uani 1 1 d . . . . .
H9 H 0.8470 0.5503 0.4456 0.094 Uiso 1 1 calc R U . . .
C10 C 0.8282(2) 0.49268(18) 0.35773(9) 0.0666(5) Uani 1 1 d . . . . .
C11 C 0.8112(2) 0.36688(18) 0.37359(10) 0.0729(6) Uani 1 1 d . . . . .
H11 H 0.8700 0.3388 0.4053 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7229(2) 0.28823(18) 0.34851(10) 0.0695(5) Uani 1 1 d . . . . .
C13 C 0.7225(2) 0.16155(18) 0.37107(11) 0.0795(6) Uani 1 1 d . . . . .
H13A H 0.7492 0.1099 0.3383 0.095 Uiso 1 1 calc R U . . .
H13B H 0.7920 0.1535 0.4044 0.095 Uiso 1 1 calc R U . . .
C14 C 0.5837(2) 0.12073(18) 0.39287(10) 0.0710(6) Uani 1 1 d . . . . .
C15 C 0.5186(3) 0.1828(2) 0.43696(13) 0.1052(9) Uani 1 1 d . . . . .
H15 H 0.5613 0.2502 0.4536 0.126 Uiso 1 1 calc R U . . .
C16 C 0.3919(3) 0.1482(2) 0.45735(13) 0.1054(9) Uani 1 1 d . . . . .
H16 H 0.3497 0.1924 0.4872 0.126 Uiso 1 1 calc R U . . .
C17 C 0.3281(2) 0.0496(2) 0.43395(10) 0.0792(6) Uani 1 1 d . . . . .
C18 C 0.3916(3) -0.0136(2) 0.39043(12) 0.0936(7) Uani 1 1 d . . . . .
H18 H 0.3491 -0.0812 0.3741 0.112 Uiso 1 1 calc R U . . .
C19 C 0.5189(3) 0.0220(2) 0.37026(11) 0.0875(7) Uani 1 1 d . . . . .
H19 H 0.5610 -0.0225 0.3406 0.105 Uiso 1 1 calc R U . . .
C20 C 0.1882(3) 0.0137(3) 0.45429(14) 0.1020(8) Uani 1 1 d D . . . .
C21 C 0.6157(2) 0.31515(18) 0.29812(11) 0.0753(6) Uani 1 1 d . . . . .
H21A H 0.6178 0.3994 0.2895 0.090 Uiso 1 1 calc R U . . .
H21B H 0.5243 0.2965 0.3123 0.090 Uiso 1 1 calc R U . . .
C22 C 0.63579(19) 0.24818(17) 0.23940(10) 0.0694(6) Uani 1 1 d . . . . .
C23 C 0.5226(2) 0.2048(3) 0.20617(14) 0.1016(8) Uani 1 1 d . . . . .
H23 H 0.4339 0.2167 0.2200 0.122 Uiso 1 1 calc R U . . .
C24 C 0.5384(3) 0.1437(3) 0.15252(15) 0.1150(10) Uani 1 1 d . . . . .
H24 H 0.4602 0.1157 0.1304 0.138 Uiso 1 1 calc R U . . .
C25 C 0.6692(3) 0.1235(2) 0.13127(11) 0.0876(7) Uani 1 1 d . . . . .
C26 C 0.7824(2) 0.16764(19) 0.16400(11) 0.0780(6) Uani 1 1 d . . . . .
H26 H 0.8710 0.1563 0.1499 0.094 Uiso 1 1 calc R U . . .
C27 C 0.76619(19) 0.22856(18) 0.21749(10) 0.0696(6) Uani 1 1 d . . . . .
H27 H 0.8444 0.2571 0.2394 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6886(5) 0.0554(4) 0.07389(16) 0.1265(12) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C20 1.314(6) . ?
F2 C20 1.362(6) . ?
F3 C20 1.290(6) . ?
F4 C28 1.214(7) . ?
F5 C28 1.323(7) . ?
F6 C28 1.307(9) . ?
F1' C20 1.240(10) . ?
F2' C20 1.241(8) . ?
F3' C20 1.395(9) . ?
F4' C28 1.400(6) . ?
F5' C28 1.330(8) . ?
F6' C28 1.255(8) . ?
C1 C10 1.371(3) . ?
C1 C2 1.413(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.407(3) . ?
C2 C7 1.416(3) . ?
C3 C4 1.368(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.344(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.411(3) . ?
C8 C9 1.349(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.474(3) . ?
C11 C12 1.329(3) . ?
C11 H11 0.9300 . ?
C12 C21 1.505(3) . ?
C12 C13 1.514(3) . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.359(3) . ?
C14 C15 1.370(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.360(3) . ?
C17 C20 1.495(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.371(3) . ?
C22 C27 1.383(3) . ?
C23 C24 1.378(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(3) . ?
C25 C28 1.493(4) . ?
C26 C27 1.374(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
C10 C1 C2 121.79(19) . . ?
C10 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 122.4(2) . . ?
C3 C2 C7 118.8(2) . . ?
C1 C2 C7 118.80(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 122.7(2) . . ?
C6 C7 C2 118.8(2) . . ?
C8 C7 C2 118.44(19) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C1 C10 C9 118.09(19) . . ?
C1 C10 C11 123.11(19) . . ?
C9 C10 C11 118.80(19) . . ?
C12 C11 C10 128.5(2) . . ?
C12 C11 H11 115.7 . . ?
C10 C11 H11 115.7 . . ?
C11 C12 C21 124.71(19) . . ?
C11 C12 C13 120.6(2) . . ?
C21 C12 C13 114.68(19) . . ?
C14 C13 C12 114.09(18) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 117.4(2) . . ?
C19 C14 C13 122.11(19) . . ?
C15 C14 C13 120.5(2) . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C20 120.6(2) . . ?
C16 C17 C20 120.4(2) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 121.3(2) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
F1' C20 F2' 110.6(9) . . ?
F3 C20 F1 110.9(5) . . ?
F3 C20 F2 106.4(5) . . ?
F1 C20 F2 99.8(4) . . ?
F1' C20 F3' 98.4(8) . . ?
F2' C20 F3' 104.7(7) . . ?
F1' C20 C17 117.8(6) . . ?
F2' C20 C17 115.7(5) . . ?
F3 C20 C17 114.3(3) . . ?
F1 C20 C17 112.4(4) . . ?
F2 C20 C17 112.0(4) . . ?
F3' C20 C17 107.3(5) . . ?
C12 C21 C22 114.28(16) . . ?
C12 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C12 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C27 118.0(2) . . ?
C23 C22 C21 119.9(2) . . ?
C27 C22 C21 122.09(18) . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.5(3) . . ?
C26 C25 C28 120.0(3) . . ?
C24 C25 C28 121.5(3) . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121.25(19) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
F4 C28 F6 117.8(9) . . ?
F4 C28 F5 105.1(6) . . ?
F6 C28 F5 101.0(6) . . ?
F6' C28 F5' 108.4(7) . . ?
F6' C28 F4' 100.6(7) . . ?
F5' C28 F4' 102.8(7) . . ?
F4 C28 C25 111.8(5) . . ?
F6' C28 C25 115.8(5) . . ?
F6 C28 C25 111.2(4) . . ?
F5 C28 C25 108.9(5) . . ?
F5' C28 C25 113.2(5) . . ?
F4' C28 C25 114.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -178.66(18) . . . . ?
C10 C1 C2 C7 0.8(3) . . . . ?
C1 C2 C3 C4 178.3(2) . . . . ?
C7 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 -180.0(2) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 -179.11(18) . . . . ?
C3 C2 C7 C8 -179.28(18) . . . . ?
C1 C2 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 179.4(2) . . . . ?
C2 C7 C8 C9 -1.0(3) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C2 C1 C10 C9 -3.0(3) . . . . ?
C2 C1 C10 C11 178.26(18) . . . . ?
C8 C9 C10 C1 3.3(3) . . . . ?
C8 C9 C10 C11 -177.9(2) . . . . ?
C1 C10 C11 C12 -44.6(3) . . . . ?
C9 C10 C11 C12 136.6(2) . . . . ?
C10 C11 C12 C21 -2.1(3) . . . . ?
C10 C11 C12 C13 179.39(19) . . . . ?
C11 C12 C13 C14 122.5(2) . . . . ?
C21 C12 C13 C14 -56.2(3) . . . . ?
C12 C13 C14 C19 125.4(2) . . . . ?
C12 C13 C14 C15 -54.9(3) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C20 -177.9(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C20 C17 C18 C19 177.9(3) . . . . ?
C15 C14 C19 C18 0.7(4) . . . . ?
C13 C14 C19 C18 -179.6(2) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C18 C17 C20 F1' 126.1(10) . . . . ?
C16 C17 C20 F1' -56.0(10) . . . . ?
C18 C17 C20 F2' -7.9(10) . . . . ?
C16 C17 C20 F2' 170.0(10) . . . . ?
C18 C17 C20 F3 -79.6(7) . . . . ?
C16 C17 C20 F3 98.4(6) . . . . ?
C18 C17 C20 F1 152.9(4) . . . . ?
C16 C17 C20 F1 -29.2(5) . . . . ?
C18 C17 C20 F2 41.5(5) . . . . ?
C16 C17 C20 F2 -140.6(4) . . . . ?
C18 C17 C20 F3' -124.3(6) . . . . ?
C16 C17 C20 F3' 53.6(7) . . . . ?
C11 C12 C21 C22 117.5(2) . . . . ?
C13 C12 C21 C22 -63.9(2) . . . . ?
C12 C21 C22 C23 140.6(2) . . . . ?
C12 C21 C22 C27 -39.3(3) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 179.9(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C23 C24 C25 C28 178.8(3) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C28 C25 C26 C27 -178.8(3) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
C21 C22 C27 C26 -179.92(19) . . . . ?
C26 C25 C28 F4 99.7(10) . . . . ?
C24 C25 C28 F4 -80.4(10) . . . . ?
C26 C25 C28 F6' -81.2(10) . . . . ?
C24 C25 C28 F6' 98.7(10) . . . . ?
C26 C25 C28 F6 -34.2(10) . . . . ?
C24 C25 C28 F6 145.7(10) . . . . ?
C26 C25 C28 F5 -144.6(6) . . . . ?
C24 C25 C28 F5 35.3(8) . . . . ?
C26 C25 C28 F5' 152.7(9) . . . . ?
C24 C25 C28 F5' -27.4(10) . . . . ?
C26 C25 C28 F4' 35.3(6) . . . . ?
C24 C25 C28 F4' -144.8(5) . . . . ?

_refine_diff_density_max         0.144
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4



