# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
# 
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data_mo_d8v21186_0m
_database_code_depnum_ccdc_archive 'CCDC 2071563'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H26 F2 O2'
_chemical_formula_weight         528.57

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.236(6)
_cell_length_b                   17.183(5)
_cell_length_c                   19.118(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5334(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3644
_cell_measurement_theta_min      4.946
_cell_measurement_theta_max      47.339

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6665
_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            24103
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4967
_reflns_number_gt                2754
_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)+(0.0411P)²+1.8946P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_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 0.38024(14) 0.93836(14) 0.98767(13) 0.1125(9) Uani 1 1 d . . . . .
F2 F 0.83487(15) 0.56948(12) 0.49157(10) 0.0975(7) Uani 1 1 d . . . . .
O1 O 0.71464(12) 0.78635(10) 0.89917(9) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.82200(11) 0.80858(10) 0.74025(10) 0.0472(5) Uani 1 1 d . . . . .
C1 C 0.77880(17) 0.76747(15) 0.85146(15) 0.0434(7) Uani 1 1 d . . . . .
C2 C 0.83723(19) 0.70275(16) 0.87533(17) 0.0573(8) Uani 1 1 d . . . . .
H2A H 0.8363 0.6935 0.9254 0.069 Uiso 1 1 calc R U . . .
H2B H 0.8932 0.7088 0.8585 0.069 Uiso 1 1 calc R U . . .
C3 C 0.78493(18) 0.64332(15) 0.83223(16) 0.0530(8) Uani 1 1 d . . . . .
H3A H 0.8171 0.6123 0.7999 0.064 Uiso 1 1 calc R U . . .
H3B H 0.7497 0.6106 0.8608 0.064 Uiso 1 1 calc R U . . .
C4 C 0.73948(16) 0.71162(14) 0.79746(14) 0.0391(7) Uani 1 1 d . . . . .
C5 C 0.64698(16) 0.73733(14) 0.79486(13) 0.0360(6) Uani 1 1 d . . . . .
C6 C 0.65153(17) 0.80724(14) 0.84932(13) 0.0388(7) Uani 1 1 d . . . . .
C7 C 0.69637(16) 0.85358(14) 0.79051(14) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.78901(18) 0.83791(15) 0.80413(15) 0.0438(7) Uani 1 1 d . . . . .
C9 C 0.80293(19) 0.92524(15) 0.81769(16) 0.0540(8) Uani 1 1 d . . . . .
H9A H 0.8466 0.9478 0.7896 0.065 Uiso 1 1 calc R U . . .
H9B H 0.8097 0.9383 0.8667 0.065 Uiso 1 1 calc R U . . .
C10 C 0.71467(18) 0.94151(15) 0.78883(16) 0.0521(8) Uani 1 1 d . . . . .
H10A H 0.6805 0.9717 0.8203 0.062 Uiso 1 1 calc R U . . .
H10B H 0.7142 0.9636 0.7421 0.062 Uiso 1 1 calc R U . . .
C11 C 0.75937(16) 0.74998(15) 0.72618(14) 0.0405(7) Uani 1 1 d . . . . .
C12 C 0.67352(16) 0.79326(14) 0.73307(13) 0.0366(6) Uani 1 1 d . . . . .
C13 C 0.57795(18) 0.84065(15) 0.88580(14) 0.0438(7) Uani 1 1 d . . . . .
C14 C 0.5200(2) 0.88362(17) 0.85031(17) 0.0584(8) Uani 1 1 d . . . . .
H14 H 0.5262 0.8909 0.8024 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4529(2) 0.91643(19) 0.8837(2) 0.0700(10) Uani 1 1 d . . . . .
H15 H 0.4137 0.9446 0.8590 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4463(2) 0.9062(2) 0.9535(2) 0.0714(10) Uani 1 1 d . . . . .
C17 C 0.5013(2) 0.8646(2) 0.99136(19) 0.0790(11) Uani 1 1 d . . . . .
H17 H 0.4946 0.8585 1.0393 0.095 Uiso 1 1 calc R U . . .
C18 C 0.5682(2) 0.83130(19) 0.95712(16) 0.0649(9) Uani 1 1 d . . . . .
H18 H 0.6065 0.8025 0.9824 0.078 Uiso 1 1 calc R U . . .
C19 C 0.58297(16) 0.67451(14) 0.79570(14) 0.0384(6) Uani 1 1 d . . . . .
C20 C 0.54779(18) 0.64475(15) 0.73541(15) 0.0463(7) Uani 1 1 d . . . . .
H20 H 0.5603 0.6674 0.6925 0.056 Uiso 1 1 calc R U . . .
C21 C 0.49459(18) 0.58219(16) 0.73774(17) 0.0533(8) Uani 1 1 d . . . . .
H21 H 0.4714 0.5635 0.6966 0.064 Uiso 1 1 calc R U . . .
C22 C 0.47578(19) 0.54753(17) 0.80004(18) 0.0585(9) Uani 1 1 d . . . . .
H22 H 0.4400 0.5053 0.8016 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5104(2) 0.57586(17) 0.86030(18) 0.0648(9) Uani 1 1 d . . . . .
H23 H 0.4983 0.5523 0.9029 0.078 Uiso 1 1 calc R U . . .
C24 C 0.56319(19) 0.63906(16) 0.85852(15) 0.0526(8) Uani 1 1 d . . . . .
H24 H 0.5856 0.6579 0.9000 0.063 Uiso 1 1 calc R U . . .
C25 C 0.62654(17) 0.82177(14) 0.67086(14) 0.0394(7) Uani 1 1 d . . . . .
C26 C 0.6699(2) 0.85508(16) 0.61599(15) 0.0534(8) Uani 1 1 d . . . . .
H26 H 0.7272 0.8562 0.6175 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6294(2) 0.88671(18) 0.55904(16) 0.0608(9) Uani 1 1 d . . . . .
H27 H 0.6593 0.9088 0.5226 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5445(2) 0.88547(18) 0.55639(16) 0.0612(9) Uani 1 1 d . . . . .
H28 H 0.5172 0.9066 0.5181 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5005(2) 0.85317(17) 0.61022(16) 0.0552(8) Uani 1 1 d . . . . .
H29 H 0.4432 0.8523 0.6083 0.066 Uiso 1 1 calc R U . . .
C30 C 0.54091(18) 0.82183(15) 0.66735(15) 0.0459(7) Uani 1 1 d . . . . .
H30 H 0.5105 0.8005 0.7039 0.055 Uiso 1 1 calc R U . . .
C31 C 0.78096(17) 0.70187(16) 0.66440(15) 0.0456(7) Uani 1 1 d . . . . .
C32 C 0.8390(2) 0.72561(18) 0.61593(17) 0.0613(9) Uani 1 1 d . . . . .
H32 H 0.8669 0.7722 0.6229 0.074 Uiso 1 1 calc R U . . .
C33 C 0.8564(2) 0.6817(2) 0.55753(18) 0.0717(10) Uani 1 1 d . . . . .
H33 H 0.8953 0.6984 0.5251 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8159(2) 0.6138(2) 0.54849(17) 0.0657(10) Uani 1 1 d . . . . .
C35 C 0.7588(2) 0.5864(2) 0.59438(19) 0.0705(10) Uani 1 1 d . . . . .
H35 H 0.7318 0.5395 0.5866 0.085 Uiso 1 1 calc R U . . .
C36 C 0.74218(19) 0.63116(18) 0.65338(17) 0.0607(9) Uani 1 1 d . . . . .
H36 H 0.7043 0.6132 0.6861 0.073 Uiso 1 1 calc R U . . .


_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 C16 1.372(4) . ?
F2 C34 1.364(3) . ?
O1 C1 1.422(3) . ?
O1 C6 1.445(3) . ?
O2 C8 1.426(3) . ?
O2 C11 1.456(3) . ?
C1 C8 1.520(4) . ?
C1 C2 1.531(4) . ?
C1 C4 1.547(4) . ?
C2 C3 1.563(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.538(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C11 1.548(4) . ?
C4 C5 1.566(3) . ?
C5 C19 1.498(3) . ?
C5 C12 1.583(3) . ?
C5 C6 1.591(3) . ?
C6 C13 1.498(4) . ?
C6 C7 1.558(4) . ?
C7 C10 1.540(3) . ?
C7 C8 1.550(4) . ?
C7 C12 1.555(3) . ?
C8 C9 1.539(4) . ?
C9 C10 1.561(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C31 1.484(4) . ?
C11 C12 1.585(4) . ?
C12 C25 1.495(3) . ?
C13 C14 1.375(4) . ?
C13 C18 1.382(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.350(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(5) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 C30 1.392(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(4) . ?
C31 C36 1.385(4) . ?
C32 C33 1.377(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.350(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(4) . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 H36 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
C1 O1 C6 98.80(19) . . ?
C8 O2 C11 98.07(19) . . ?
O1 C1 C8 106.3(2) . . ?
O1 C1 C2 115.4(2) . . ?
C8 C1 C2 133.5(3) . . ?
O1 C1 C4 105.5(2) . . ?
C8 C1 C4 98.1(2) . . ?
C2 C1 C4 90.2(2) . . ?
C1 C2 C3 88.9(2) . . ?
C1 C2 H2A 113.8 . . ?
C3 C2 H2A 113.8 . . ?
C1 C2 H2B 113.8 . . ?
C3 C2 H2B 113.8 . . ?
H2A C2 H2B 111.1 . . ?
C4 C3 C2 89.4(2) . . ?
C4 C3 H3A 113.7 . . ?
C2 C3 H3A 113.7 . . ?
C4 C3 H3B 113.7 . . ?
C2 C3 H3B 113.7 . . ?
H3A C3 H3B 111.0 . . ?
C3 C4 C1 89.2(2) . . ?
C3 C4 C11 127.3(2) . . ?
C1 C4 C11 103.7(2) . . ?
C3 C4 C5 133.6(2) . . ?
C1 C4 C5 104.0(2) . . ?
C11 C4 C5 92.99(19) . . ?
C19 C5 C4 117.5(2) . . ?
C19 C5 C12 129.4(2) . . ?
C4 C5 C12 86.20(18) . . ?
C19 C5 C6 124.7(2) . . ?
C4 C5 C6 98.5(2) . . ?
C12 C5 C6 91.00(18) . . ?
O1 C6 C13 110.7(2) . . ?
O1 C6 C7 105.8(2) . . ?
C13 C6 C7 120.8(2) . . ?
O1 C6 C5 106.08(19) . . ?
C13 C6 C5 123.8(2) . . ?
C7 C6 C5 86.29(18) . . ?
C10 C7 C8 89.2(2) . . ?
C10 C7 C12 133.2(2) . . ?
C8 C7 C12 103.6(2) . . ?
C10 C7 C6 127.3(2) . . ?
C8 C7 C6 104.1(2) . . ?
C12 C7 C6 93.30(19) . . ?
O2 C8 C1 105.6(2) . . ?
O2 C8 C9 115.7(2) . . ?
C1 C8 C9 133.8(2) . . ?
O2 C8 C7 106.4(2) . . ?
C1 C8 C7 97.6(2) . . ?
C9 C8 C7 90.1(2) . . ?
C8 C9 C10 88.9(2) . . ?
C8 C9 H9A 113.8 . . ?
C10 C9 H9A 113.8 . . ?
C8 C9 H9B 113.8 . . ?
C10 C9 H9B 113.8 . . ?
H9A C9 H9B 111.1 . . ?
C7 C10 C9 89.7(2) . . ?
C7 C10 H10A 113.7 . . ?
C9 C10 H10A 113.7 . . ?
C7 C10 H10B 113.7 . . ?
C9 C10 H10B 113.7 . . ?
H10A C10 H10B 110.9 . . ?
O2 C11 C31 111.6(2) . . ?
O2 C11 C4 106.1(2) . . ?
C31 C11 C4 120.9(2) . . ?
O2 C11 C12 105.92(19) . . ?
C31 C11 C12 122.4(2) . . ?
C4 C11 C12 86.74(19) . . ?
C25 C12 C7 117.7(2) . . ?
C25 C12 C5 130.8(2) . . ?
C7 C12 C5 86.70(18) . . ?
C25 C12 C11 122.4(2) . . ?
C7 C12 C11 99.3(2) . . ?
C5 C12 C11 90.95(18) . . ?
C14 C13 C18 118.1(3) . . ?
C14 C13 C6 121.4(3) . . ?
C18 C13 C6 120.4(3) . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 123.0(3) . . ?
C15 C16 F1 118.7(4) . . ?
C17 C16 F1 118.3(4) . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 117.7(2) . . ?
C20 C19 C5 122.9(2) . . ?
C24 C19 C5 119.1(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 C12 118.5(3) . . ?
C30 C25 C12 123.2(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 117.8(3) . . ?
C32 C31 C11 122.0(3) . . ?
C36 C31 C11 120.2(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 123.3(3) . . ?
C33 C34 F2 118.3(3) . . ?
C35 C34 F2 118.4(3) . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C31 C36 C35 121.3(3) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?

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
C6 O1 C1 C8 54.1(2) . . . . ?
C6 O1 C1 C2 -147.2(2) . . . . ?
C6 O1 C1 C4 -49.4(2) . . . . ?
O1 C1 C2 C3 96.2(3) . . . . ?
C8 C1 C2 C3 -112.6(3) . . . . ?
C4 C1 C2 C3 -11.1(2) . . . . ?
C1 C2 C3 C4 11.2(2) . . . . ?
C2 C3 C4 C1 -11.1(2) . . . . ?
C2 C3 C4 C11 95.7(3) . . . . ?
C2 C3 C4 C5 -119.8(3) . . . . ?
O1 C1 C4 C3 -105.2(2) . . . . ?
C8 C1 C4 C3 145.4(2) . . . . ?
C2 C1 C4 C3 11.3(2) . . . . ?
O1 C1 C4 C11 126.5(2) . . . . ?
C8 C1 C4 C11 17.0(2) . . . . ?
C2 C1 C4 C11 -117.0(2) . . . . ?
O1 C1 C4 C5 29.8(2) . . . . ?
C8 C1 C4 C5 -79.6(2) . . . . ?
C2 C1 C4 C5 146.3(2) . . . . ?
C3 C4 C5 C19 -32.9(4) . . . . ?
C1 C4 C5 C19 -135.5(2) . . . . ?
C11 C4 C5 C19 119.5(2) . . . . ?
C3 C4 C5 C12 -165.9(3) . . . . ?
C1 C4 C5 C12 91.5(2) . . . . ?
C11 C4 C5 C12 -13.45(18) . . . . ?
C3 C4 C5 C6 103.7(3) . . . . ?
C1 C4 C5 C6 1.1(2) . . . . ?
C11 C4 C5 C6 -103.89(19) . . . . ?
C1 O1 C6 C13 -172.4(2) . . . . ?
C1 O1 C6 C7 -39.9(2) . . . . ?
C1 O1 C6 C5 50.8(2) . . . . ?
C19 C5 C6 O1 100.8(3) . . . . ?
C4 C5 C6 O1 -31.3(2) . . . . ?
C12 C5 C6 O1 -117.6(2) . . . . ?
C19 C5 C6 C13 -28.7(4) . . . . ?
C4 C5 C6 C13 -160.8(2) . . . . ?
C12 C5 C6 C13 112.8(3) . . . . ?
C19 C5 C6 C7 -153.8(2) . . . . ?
C4 C5 C6 C7 74.0(2) . . . . ?
C12 C5 C6 C7 -12.27(19) . . . . ?
O1 C6 C7 C10 -86.7(3) . . . . ?
C13 C6 C7 C10 39.9(4) . . . . ?
C5 C6 C7 C10 167.6(3) . . . . ?
O1 C6 C7 C8 13.3(2) . . . . ?
C13 C6 C7 C8 140.0(2) . . . . ?
C5 C6 C7 C8 -92.3(2) . . . . ?
O1 C6 C7 C12 118.2(2) . . . . ?
C13 C6 C7 C12 -115.2(2) . . . . ?
C5 C6 C7 C12 12.51(19) . . . . ?
C11 O2 C8 C1 54.4(2) . . . . ?
C11 O2 C8 C9 -146.8(2) . . . . ?
C11 O2 C8 C7 -48.6(2) . . . . ?
O1 C1 C8 O2 -153.85(19) . . . . ?
C2 C1 C8 O2 53.1(4) . . . . ?
C4 C1 C8 O2 -45.0(2) . . . . ?
O1 C1 C8 C9 53.1(4) . . . . ?
C2 C1 C8 C9 -100.0(4) . . . . ?
C4 C1 C8 C9 161.9(3) . . . . ?
O1 C1 C8 C7 -44.4(2) . . . . ?
C2 C1 C8 C7 162.6(3) . . . . ?
C4 C1 C8 C7 64.4(2) . . . . ?
C10 C7 C8 O2 -105.7(2) . . . . ?
C12 C7 C8 O2 28.8(2) . . . . ?
C6 C7 C8 O2 125.8(2) . . . . ?
C10 C7 C8 C1 145.4(2) . . . . ?
C12 C7 C8 C1 -80.0(2) . . . . ?
C6 C7 C8 C1 17.0(2) . . . . ?
C10 C7 C8 C9 11.2(2) . . . . ?
C12 C7 C8 C9 145.7(2) . . . . ?
C6 C7 C8 C9 -117.3(2) . . . . ?
O2 C8 C9 C10 97.3(3) . . . . ?
C1 C8 C9 C10 -111.7(3) . . . . ?
C7 C8 C9 C10 -11.0(2) . . . . ?
C8 C7 C10 C9 -11.0(2) . . . . ?
C12 C7 C10 C9 -119.0(3) . . . . ?
C6 C7 C10 C9 96.2(3) . . . . ?
C8 C9 C10 C7 11.1(2) . . . . ?
C8 O2 C11 C31 -174.2(2) . . . . ?
C8 O2 C11 C4 -40.7(2) . . . . ?
C8 O2 C11 C12 50.5(2) . . . . ?
C3 C4 C11 O2 -85.9(3) . . . . ?
C1 C4 C11 O2 13.9(3) . . . . ?
C5 C4 C11 O2 119.1(2) . . . . ?
C3 C4 C11 C31 42.3(4) . . . . ?
C1 C4 C11 C31 142.0(2) . . . . ?
C5 C4 C11 C31 -112.8(3) . . . . ?
C3 C4 C11 C12 168.5(2) . . . . ?
C1 C4 C11 C12 -91.8(2) . . . . ?
C5 C4 C11 C12 13.42(18) . . . . ?
C10 C7 C12 C25 -30.1(4) . . . . ?
C8 C7 C12 C25 -132.1(2) . . . . ?
C6 C7 C12 C25 122.6(2) . . . . ?
C10 C7 C12 C5 -165.2(3) . . . . ?
C8 C7 C12 C5 92.8(2) . . . . ?
C6 C7 C12 C5 -12.58(19) . . . . ?
C10 C7 C12 C11 104.3(3) . . . . ?
C8 C7 C12 C11 2.3(2) . . . . ?
C6 C7 C12 C11 -103.0(2) . . . . ?
C19 C5 C12 C25 26.5(4) . . . . ?
C4 C5 C12 C25 149.4(3) . . . . ?
C6 C5 C12 C25 -112.2(3) . . . . ?
C19 C5 C12 C7 150.9(3) . . . . ?
C4 C5 C12 C7 -86.15(18) . . . . ?
C6 C5 C12 C7 12.29(19) . . . . ?
C19 C5 C12 C11 -109.8(3) . . . . ?
C4 C5 C12 C11 13.11(18) . . . . ?
C6 C5 C12 C11 111.55(19) . . . . ?
O2 C11 C12 C25 99.2(3) . . . . ?
C31 C11 C12 C25 -30.1(4) . . . . ?
C4 C11 C12 C25 -155.0(2) . . . . ?
O2 C11 C12 C7 -32.3(2) . . . . ?
C31 C11 C12 C7 -161.6(2) . . . . ?
C4 C11 C12 C7 73.55(19) . . . . ?
O2 C11 C12 C5 -119.1(2) . . . . ?
C31 C11 C12 C5 111.6(2) . . . . ?
C4 C11 C12 C5 -13.26(18) . . . . ?
O1 C6 C13 C14 162.2(2) . . . . ?
C7 C6 C13 C14 37.8(4) . . . . ?
C5 C6 C13 C14 -70.2(4) . . . . ?
O1 C6 C13 C18 -15.4(4) . . . . ?
C7 C6 C13 C18 -139.8(3) . . . . ?
C5 C6 C13 C18 112.2(3) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C6 C13 C14 C15 -178.3(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C14 C15 C16 F1 179.9(3) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
F1 C16 C17 C18 179.6(3) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
C6 C13 C18 C17 177.8(3) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C4 C5 C19 C20 -95.2(3) . . . . ?
C12 C5 C19 C20 14.1(4) . . . . ?
C6 C5 C19 C20 140.6(3) . . . . ?
C4 C5 C19 C24 78.5(3) . . . . ?
C12 C5 C19 C24 -172.2(2) . . . . ?
C6 C5 C19 C24 -45.7(4) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C5 C19 C20 C21 174.1(3) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C5 C19 C24 C23 -173.7(3) . . . . ?
C7 C12 C25 C26 83.8(3) . . . . ?
C5 C12 C25 C26 -164.6(2) . . . . ?
C11 C12 C25 C26 -39.6(3) . . . . ?
C7 C12 C25 C30 -91.3(3) . . . . ?
C5 C12 C25 C30 20.3(4) . . . . ?
C11 C12 C25 C30 145.3(3) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C12 C25 C26 C27 -176.0(3) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C25 -0.7(4) . . . . ?
C26 C25 C30 C29 1.0(4) . . . . ?
C12 C25 C30 C29 176.1(2) . . . . ?
O2 C11 C31 C32 -17.8(4) . . . . ?
C4 C11 C31 C32 -143.6(3) . . . . ?
C12 C11 C31 C32 109.0(3) . . . . ?
O2 C11 C31 C36 162.7(3) . . . . ?
C4 C11 C31 C36 37.0(4) . . . . ?
C12 C11 C31 C36 -70.4(4) . . . . ?
C36 C31 C32 C33 1.7(5) . . . . ?
C11 C31 C32 C33 -177.7(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C32 C33 C34 F2 -178.3(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
F2 C34 C35 C36 177.8(3) . . . . ?
C32 C31 C36 C35 -2.1(5) . . . . ?
C11 C31 C36 C35 177.3(3) . . . . ?
C34 C35 C36 C31 1.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B F2 0.97 2.43 3.366(4) 163.2 7_576
C9 H9B F2 0.97 2.43 3.366(4) 163.2 7_576

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4

