# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_r20200605a
_database_code_depnum_ccdc_archive 'CCDC 2008499'
loop_
_audit_author_name
_audit_author_address
ljxCycloheptatriene
;Nankai University
China
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 F3 O6'
_chemical_formula_sum            'C28 H21 F3 O6'
_chemical_formula_weight         510.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.8322(6)
_cell_length_b                   13.7887(4)
_cell_length_c                   10.6237(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.720(4)
_cell_angle_gamma                90
_cell_volume                     2316.60(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14197
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.4220
_cell_measurement_theta_min      1.9490
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074841000
_diffrn_orient_matrix_UB_12      -0.0506530000
_diffrn_orient_matrix_UB_13      0.0026828000
_diffrn_orient_matrix_UB_21      0.0441668000
_diffrn_orient_matrix_UB_22      -0.0086932000
_diffrn_orient_matrix_UB_23      0.0002440000
_diffrn_orient_matrix_UB_31      0.0022829000
_diffrn_orient_matrix_UB_32      0.0020601000
_diffrn_orient_matrix_UB_33      0.0667920000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3904
_reflns_number_total             4734
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+1.0009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C27 \\sim O6-C27A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 O6-C28 \\sim O6-C28A
 with sigma of 0.04
3. Rigid bond restraints
 O6, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C27 \\sim C27A \\sim C28 \\sim C28A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C28A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C16(H16),
 C18(H18), C19(H19), C21(H21), C23(H23)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.97376(7) 0.65913(10) 1.27687(11) 0.0489(3) Uani 1 1 d . . . . .
F2 F 0.91854(8) 0.74957(9) 1.41505(11) 0.0489(3) Uani 1 1 d . . . . .
F3 F 0.87423(7) 0.60369(9) 1.38630(11) 0.0422(3) Uani 1 1 d . . . . .
O1 O 0.48813(9) 0.64153(9) 0.72054(12) 0.0369(3) Uani 1 1 d . . . . .
O2 O 0.52571(7) 0.92358(8) 0.61699(11) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.18297(9) 0.62470(12) 0.73102(12) 0.0431(4) Uani 1 1 d . . . . .
O4 O 0.09817(8) 0.61830(10) 0.55680(11) 0.0336(3) Uani 1 1 d . . . . .
O5 O 0.29933(11) 0.52642(12) 0.11911(13) 0.0518(4) Uani 1 1 d . . . . .
O6 O 0.18384(10) 0.61538(13) 0.15051(12) 0.0534(4) Uani 1 1 d D U . . .
C1 C 0.89979(11) 0.68367(14) 1.32603(17) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.83618(11) 0.71777(13) 1.22809(16) 0.0281(4) Uani 1 1 d . . . . .
C3 C 0.79985(11) 0.65168(13) 1.14268(16) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.813100 0.584684 1.150486 0.036 Uiso 1 1 calc R . . . .
C4 C 0.74463(11) 0.68291(12) 1.04663(17) 0.0282(4) Uani 1 1 d . . . . .
H4 H 0.721044 0.637140 0.988088 0.034 Uiso 1 1 calc R . . . .
C5 C 0.72288(10) 0.78079(12) 1.03414(16) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.75728(11) 0.84549(12) 1.12412(17) 0.0290(4) Uani 1 1 d . . . . .
H6 H 0.741401 0.911885 1.119752 0.035 Uiso 1 1 calc R . . . .
C7 C 0.81385(11) 0.81516(13) 1.21930(17) 0.0299(4) Uani 1 1 d . . . . .
H7 H 0.837310 0.860625 1.278355 0.036 Uiso 1 1 calc R . . . .
C8 C 0.61236(10) 0.75521(11) 0.85856(15) 0.0241(3) Uani 1 1 d . . . . .
H8 H 0.608065 0.689153 0.882849 0.029 Uiso 1 1 calc R . . . .
C9 C 0.66755(10) 0.81597(11) 0.92667(16) 0.0243(3) Uani 1 1 d . . . . .
C10 C 0.67178(11) 0.91391(12) 0.88774(17) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.708462 0.957031 0.933721 0.033 Uiso 1 1 calc R . . . .
C11 C 0.62466(11) 0.94867(12) 0.78578(17) 0.0281(4) Uani 1 1 d . . . . .
H11 H 0.628745 1.014697 0.761270 0.034 Uiso 1 1 calc R . . . .
C12 C 0.57085(10) 0.88541(11) 0.71903(16) 0.0251(4) Uani 1 1 d . . . . .
C13 C 0.56300(10) 0.78896(11) 0.75515(15) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.50076(11) 0.72589(12) 0.68793(16) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.45451(11) 0.77201(12) 0.58173(15) 0.0255(4) Uani 1 1 d . . . . .
C16 C 0.46971(11) 0.86527(12) 0.55366(16) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.438555 0.892438 0.483610 0.032 Uiso 1 1 calc R . . . .
C17 C 0.38773(11) 0.71629(12) 0.50634(15) 0.0256(4) Uani 1 1 d . . . . .
H17 H 0.363957 0.759854 0.438246 0.031 Uiso 1 1 calc R . . . .
C18 C 0.41933(11) 0.62487(12) 0.44492(16) 0.0280(4) Uani 1 1 d . . . . .
H18 H 0.473173 0.599484 0.470784 0.034 Uiso 1 1 calc R . . . .
C19 C 0.37270(12) 0.57941(12) 0.35502(16) 0.0299(4) Uani 1 1 d . . . . .
H19 H 0.397730 0.526735 0.312803 0.036 Uiso 1 1 calc R . . . .
C20 C 0.28633(12) 0.60525(12) 0.31770(15) 0.0285(4) Uani 1 1 d . . . . .
C21 C 0.22713(11) 0.63789(12) 0.39683(15) 0.0271(4) Uani 1 1 d . . . . .
H21 H 0.172241 0.651907 0.361503 0.033 Uiso 1 1 calc R . . . .
C22 C 0.24234(11) 0.65268(12) 0.53146(15) 0.0247(3) Uani 1 1 d . . . . .
C23 C 0.31631(10) 0.68408(11) 0.58414(15) 0.0241(3) Uani 1 1 d . . . . .
H23 H 0.323506 0.685888 0.673393 0.029 Uiso 1 1 calc R . . . .
C24 C 0.17309(11) 0.63116(12) 0.61850(15) 0.0268(4) Uani 1 1 d . . . . .
C25 C 0.02716(12) 0.60308(17) 0.63542(19) 0.0422(5) Uani 1 1 d . . . . .
H25A H -0.023911 0.590823 0.582047 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.018778 0.660966 0.686877 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.038537 0.547153 0.690568 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.25884(13) 0.57738(15) 0.18607(17) 0.0367(4) Uani 1 1 d . U . . .
C27 C 0.1548(2) 0.5777(3) 0.0261(3) 0.0396(9) Uani 0.686(6) 1 d D U P A 1
H27A H 0.146317 0.506611 0.028686 0.047 Uiso 0.686(6) 1 calc R . P A 1
H27B H 0.195680 0.593185 -0.038684 0.047 Uiso 0.686(6) 1 calc R . P A 1
C28 C 0.0731(3) 0.6293(3) 0.0004(3) 0.0558(12) Uani 0.686(6) 1 d D U P A 1
H28A H 0.047012 0.606683 -0.079776 0.084 Uiso 0.686(6) 1 calc GR . P A 1
H28B H 0.083481 0.699254 -0.004337 0.084 Uiso 0.686(6) 1 calc GR . P A 1
H28C H 0.035097 0.615949 0.068487 0.084 Uiso 0.686(6) 1 calc GR . P A 1
C27A C 0.1392(6) 0.6225(7) 0.0195(7) 0.0401(19) Uani 0.314(6) 1 d D U P A 2
H27C H 0.112690 0.687003 0.006601 0.048 Uiso 0.314(6) 1 calc R . P A 2
H27D H 0.179457 0.611246 -0.047475 0.048 Uiso 0.314(6) 1 calc R . P A 2
C28A C 0.0741(4) 0.5451(5) 0.0192(6) 0.042(2) Uani 0.314(6) 1 d D U P A 2
H28D H 0.047685 0.538704 -0.065669 0.064 Uiso 0.314(6) 1 calc GR . P A 2
H28E H 0.030975 0.561993 0.078612 0.064 Uiso 0.314(6) 1 calc GR . P A 2
H28F H 0.100775 0.483536 0.044477 0.064 Uiso 0.314(6) 1 calc GR . P A 2


_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 C1 1.348(2) . ?
F2 C1 1.335(2) . ?
F3 C1 1.347(2) . ?
O1 C14 1.233(2) . ?
O2 C12 1.374(2) . ?
O2 C16 1.352(2) . ?
O3 C24 1.202(2) . ?
O4 C24 1.339(2) . ?
O4 C25 1.447(2) . ?
O5 C26 1.206(2) . ?
O6 C26 1.336(3) . ?
O6 C27 1.474(3) . ?
O6 C27A 1.534(8) . ?
C1 C2 1.489(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(2) . ?
C5 C6 1.399(2) . ?
C5 C9 1.487(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.415(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.473(2) . ?
C14 C15 1.461(2) . ?
C15 C16 1.344(2) . ?
C15 C17 1.506(2) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.515(2) . ?
C17 C23 1.499(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.335(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.450(3) . ?
C20 C21 1.365(2) . ?
C20 C26 1.495(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.454(2) . ?
C22 C23 1.345(2) . ?
C22 C24 1.497(2) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.490(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.482(10) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

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
C16 O2 C12 117.97(13) . . ?
C24 O4 C25 115.52(14) . . ?
C26 O6 C27 110.5(2) . . ?
C26 O6 C27A 130.3(4) . . ?
F1 C1 C2 112.31(15) . . ?
F2 C1 F1 106.10(15) . . ?
F2 C1 F3 106.40(15) . . ?
F2 C1 C2 113.60(15) . . ?
F3 C1 F1 105.35(15) . . ?
F3 C1 C2 112.46(15) . . ?
C3 C2 C1 119.59(16) . . ?
C7 C2 C1 120.87(16) . . ?
C7 C2 C3 119.53(16) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.36(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.06(16) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.69(16) . . ?
C4 C5 C9 121.43(15) . . ?
C6 C5 C9 120.84(15) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.62(16) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.65(16) . . ?
C6 C7 H7 120.2 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C13 121.55(15) . . ?
C13 C8 H8 119.2 . . ?
C8 C9 C5 122.44(14) . . ?
C8 C9 C10 117.44(15) . . ?
C10 C9 C5 120.09(15) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.18(16) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.73(15) . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C11 116.44(14) . . ?
O2 C12 C13 122.24(15) . . ?
C11 C12 C13 121.31(16) . . ?
C8 C13 C14 121.39(14) . . ?
C12 C13 C8 118.76(15) . . ?
C12 C13 C14 119.80(15) . . ?
O1 C14 C13 122.31(15) . . ?
O1 C14 C15 123.07(15) . . ?
C15 C14 C13 114.62(14) . . ?
C14 C15 C17 120.13(14) . . ?
C16 C15 C14 119.95(15) . . ?
C16 C15 C17 119.90(15) . . ?
O2 C16 H16 117.3 . . ?
C15 C16 O2 125.33(16) . . ?
C15 C16 H16 117.3 . . ?
C15 C17 H17 108.0 . . ?
C15 C17 C18 114.56(14) . . ?
C18 C17 H17 108.0 . . ?
C23 C17 C15 112.75(13) . . ?
C23 C17 H17 108.0 . . ?
C23 C17 C18 105.30(13) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.06(16) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 117.9 . . ?
C18 C19 C20 124.22(16) . . ?
C20 C19 H19 117.9 . . ?
C19 C20 C26 114.93(16) . . ?
C21 C20 C19 125.37(15) . . ?
C21 C20 C26 118.88(17) . . ?
C20 C21 H21 117.8 . . ?
C20 C21 C22 124.46(16) . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C24 119.20(15) . . ?
C23 C22 C21 123.70(15) . . ?
C23 C22 C24 117.09(14) . . ?
C17 C23 H23 119.0 . . ?
C22 C23 C17 122.04(14) . . ?
C22 C23 H23 119.0 . . ?
O3 C24 O4 123.20(16) . . ?
O3 C24 C22 124.37(16) . . ?
O4 C24 C22 112.43(14) . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 O6 123.51(18) . . ?
O5 C26 C20 124.2(2) . . ?
O6 C26 C20 112.28(17) . . ?
O6 C27 H27A 111.1 . . ?
O6 C27 H27B 111.1 . . ?
O6 C27 C28 103.1(3) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C27A H27C 110.9 . . ?
O6 C27A H27D 110.9 . . ?
H27C C27A H27D 108.9 . . ?
C28A C27A O6 104.2(5) . . ?
C28A C27A H27C 110.9 . . ?
C28A C27A H27D 110.9 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

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 C1 C2 C3 70.8(2) . . . . ?
F1 C1 C2 C7 -107.93(19) . . . . ?
F2 C1 C2 C3 -168.78(16) . . . . ?
F2 C1 C2 C7 12.5(2) . . . . ?
F3 C1 C2 C3 -47.9(2) . . . . ?
F3 C1 C2 C7 133.42(17) . . . . ?
O1 C14 C15 C16 177.99(17) . . . . ?
O1 C14 C15 C17 0.1(3) . . . . ?
O2 C12 C13 C8 178.75(14) . . . . ?
O2 C12 C13 C14 -3.9(2) . . . . ?
C1 C2 C3 C4 -176.10(15) . . . . ?
C1 C2 C7 C6 177.27(15) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C9 176.30(15) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C4 C5 C9 C8 22.2(2) . . . . ?
C4 C5 C9 C10 -155.74(16) . . . . ?
C5 C6 C7 C2 -1.3(3) . . . . ?
C5 C9 C10 C11 177.13(15) . . . . ?
C6 C5 C9 C8 -159.93(16) . . . . ?
C6 C5 C9 C10 22.1(2) . . . . ?
C7 C2 C3 C4 2.6(3) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C8 C13 C14 O1 1.3(3) . . . . ?
C8 C13 C14 C15 -179.81(14) . . . . ?
C9 C5 C6 C7 -175.10(15) . . . . ?
C9 C8 C13 C12 1.1(2) . . . . ?
C9 C8 C13 C14 -176.20(14) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 O2 -179.37(15) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C8 -1.9(2) . . . . ?
C11 C12 C13 C14 175.49(15) . . . . ?
C12 O2 C16 C15 -0.4(2) . . . . ?
C12 C13 C14 O1 -175.97(16) . . . . ?
C12 C13 C14 C15 2.9(2) . . . . ?
C13 C8 C9 C5 -177.77(14) . . . . ?
C13 C8 C9 C10 0.3(2) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C13 C14 C15 C17 -178.81(13) . . . . ?
C14 C15 C16 O2 -0.4(3) . . . . ?
C14 C15 C17 C18 -59.3(2) . . . . ?
C14 C15 C17 C23 61.1(2) . . . . ?
C15 C17 C18 C19 -165.85(15) . . . . ?
C15 C17 C23 C22 165.05(15) . . . . ?
C16 O2 C12 C11 -176.83(14) . . . . ?
C16 O2 C12 C13 2.6(2) . . . . ?
C16 C15 C17 C18 122.78(17) . . . . ?
C16 C15 C17 C23 -116.80(17) . . . . ?
C17 C15 C16 O2 177.57(15) . . . . ?
C17 C18 C19 C20 -6.9(3) . . . . ?
C18 C17 C23 C22 -69.36(19) . . . . ?
C18 C19 C20 C21 -35.6(3) . . . . ?
C18 C19 C20 C26 154.92(16) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C26 O5 9.4(3) . . . . ?
C19 C20 C26 O6 -170.63(15) . . . . ?
C20 C21 C22 C23 35.1(3) . . . . ?
C20 C21 C22 C24 -144.16(17) . . . . ?
C21 C20 C26 O5 -160.81(18) . . . . ?
C21 C20 C26 O6 19.1(2) . . . . ?
C21 C22 C23 C17 6.2(3) . . . . ?
C21 C22 C24 O3 166.59(17) . . . . ?
C21 C22 C24 O4 -12.5(2) . . . . ?
C23 C17 C18 C19 69.69(19) . . . . ?
C23 C22 C24 O3 -12.7(3) . . . . ?
C23 C22 C24 O4 168.21(15) . . . . ?
C24 C22 C23 C17 -174.52(14) . . . . ?
C25 O4 C24 O3 4.5(3) . . . . ?
C25 O4 C24 C22 -176.36(15) . . . . ?
C26 O6 C27 C28 -178.3(3) . . . . ?
C26 O6 C27A C28A 103.1(6) . . . . ?
C26 C20 C21 C22 169.80(16) . . . . ?
C27 O6 C26 O5 6.2(3) . . . . ?
C27 O6 C26 C20 -173.8(2) . . . . ?
C27A O6 C26 O5 -12.8(5) . . . . ?
C27A O6 C26 C20 167.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.667
