# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_cf3
_database_code_depnum_ccdc_archive 'CCDC 2117606'
loop_
_audit_author_name
_audit_author_address
'Zhi Zhou'
;Guangzhou Medical University
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 F3 O2'
_chemical_formula_sum            'C15 H11 F3 O2'
_chemical_formula_weight         280.24
_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 0.0181 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'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   5.6437(5)
_cell_length_b                   9.0829(10)
_cell_length_c                   25.058(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.384(9)
_cell_angle_gamma                90
_cell_volume                     1283.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9120
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4025
_diffrn_reflns_point_group_measured_fraction_full 0.686
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        66.567
_diffrn_reflns_theta_max         66.567
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -60.00   1.00    1.00    --  -39.73 125.00   0.00   32
  2  ω   -114.00 -22.00   1.00    1.00    --  -39.73 -38.00-180.00   92
  3  ω    -96.00 -12.00   1.00    1.00    --  -39.73 -57.00 -90.00   84
  4  ω     54.00  81.00   1.00    1.00    --  108.83 -95.00  30.00   27
  5  ω     93.00 126.00   1.00    1.00    --  108.83 -30.00   0.00   33
  6  ω     82.00 178.00   1.00    1.00    --  108.83  30.00  90.00   96
  7  ω    105.00 159.00   1.00    1.00    --  108.83  45.00   0.00   54
  8  ω     44.00 131.00   1.00    1.00    --  108.83 -45.00 -90.00   87
  9  ω     32.00 107.00   1.00    1.00    --  108.83 -95.00-120.00   75
 10  ω     27.00  94.00   1.00    1.00    --  108.83 -95.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0334089000
_diffrn_orient_matrix_UB_12      -0.0404456000
_diffrn_orient_matrix_UB_13      -0.0589706000
_diffrn_orient_matrix_UB_21      -0.2670436000
_diffrn_orient_matrix_UB_22      0.0235393000
_diffrn_orient_matrix_UB_23      -0.0122419000
_diffrn_orient_matrix_UB_31      0.0470608000
_diffrn_orient_matrix_UB_32      0.1628736000
_diffrn_orient_matrix_UB_33      -0.0128634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.379
_reflns_Friedel_fraction_full    0.378
_reflns_Friedel_fraction_max     0.378
_reflns_number_gt                2826
_reflns_number_total             3116
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1165
_refine_ls_restrained_S_all      1.606
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3613
_refine_ls_wR_factor_ref         0.3677
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.23662
 -0.23662
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C15-F4 \\sim C15-F1
 with sigma of 0.02
 C30-F10 \\sim C30-F9
 with sigma of 0.02
 C15-F5 \\sim C15-F6
 with sigma of 0.02
 C15-F2 \\sim C15-F3
 with sigma of 0.02
 F11-C30 \\sim F12-C30
 with sigma of 0.02
 F8-C30 \\sim F7-C30
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 F1, F3, F6, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F7, F9, F12, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F2, F4, F5, C15, F8, F10, F11, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F7, F8, F9, F10, F11, F12, O3, O4, H4A, C16, C17, H17, C18, H18, C19, H19,
 C20, H20, C21, C22, H22, C23, C24, C25, H25A, H25B, C26, H26, C27, C28, H28,
 C29, H29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(F1)=Sof(F3)=Sof(F6)=1-FVAR(1)
 Sof(F2)=Sof(F4)=Sof(F5)=FVAR(1)
 Sof(F7)=Sof(F9)=Sof(F12)=1-FVAR(2)
 Sof(F8)=Sof(F10)=Sof(F11)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C26(H26), C28(H28), C29(H29)
7.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.395(3) 0.493(2) 0.7190(6) 0.099(2) Uani 0.301(7) 1 d D . P A 2
F2 F 0.7766(15) 0.5247(13) 0.6885(4) 0.116(3) Uani 0.699(7) 1 d D . P A 1
F3 F 0.677(3) 0.6471(16) 0.7138(6) 0.085(2) Uani 0.301(7) 1 d D . P A 2
F4 F 0.4863(17) 0.6297(9) 0.7264(3) 0.0943(19) Uani 0.699(7) 1 d D . P A 1
F5 F 0.4606(19) 0.4125(8) 0.7021(3) 0.0957(18) Uani 0.699(7) 1 d D . P A 1
F6 F 0.709(3) 0.4363(15) 0.6859(6) 0.076(2) Uani 0.301(7) 1 d D . P A 2
O1 O 0.3603(7) 0.4649(5) 0.45005(18) 0.0436(10) Uani 1 1 d . . . . .
H1 H 0.420287 0.383132 0.447340 0.065 Uiso 1 1 calc R U . . .
O2 O 0.1793(6) 0.7347(4) 0.48998(17) 0.0368(9) Uani 1 1 d . . . . .
C1 C 0.1943(9) 0.4842(6) 0.4103(2) 0.0368(13) Uani 1 1 d . . . . .
C2 C -0.0014(9) 0.5718(6) 0.4232(2) 0.0356(13) Uani 1 1 d . . . . .
C3 C -0.1736(10) 0.6002(7) 0.3823(3) 0.0441(15) Uani 1 1 d . . . . .
H3 H -0.303725 0.657772 0.390255 0.053 Uiso 1 1 calc R U . . .
C4 C -0.1594(12) 0.5475(9) 0.3315(3) 0.0532(18) Uani 1 1 d . . . . .
H4 H -0.277363 0.567022 0.305458 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0448(12) 0.4605(8) 0.3199(3) 0.0486(16) Uani 1 1 d . . . . .
H5 H 0.063545 0.424028 0.285615 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2093(10) 0.4326(7) 0.3593(3) 0.0437(15) Uani 1 1 d . . . . .
H6 H 0.339603 0.375138 0.351309 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0268(9) 0.6351(6) 0.4781(2) 0.0361(13) Uani 1 1 d . . . . .
H7 H -0.173411 0.692832 0.478433 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0253(11) 0.5210(6) 0.5250(2) 0.0427(15) Uani 1 1 d . . . . .
H8A H -0.174553 0.522101 0.542836 0.051 Uiso 1 1 calc R U . . .
H8B H 0.004799 0.422181 0.512293 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1744(11) 0.5745(6) 0.5613(2) 0.0432(15) Uani 1 1 d . . . . .
C10 C 0.2775(9) 0.6993(6) 0.5375(2) 0.0356(12) Uani 1 1 d . . . . .
C11 C 0.4755(9) 0.7661(6) 0.5612(2) 0.0393(14) Uani 1 1 d . . . . .
H11 H 0.551681 0.843198 0.544491 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5550(13) 0.7146(8) 0.6099(3) 0.0548(18) Uani 1 1 d . . . . .
H12 H 0.682579 0.761895 0.627231 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4551(13) 0.5959(8) 0.6346(3) 0.0501(17) Uani 1 1 d . . . . .
C14 C 0.2538(11) 0.5273(7) 0.6099(3) 0.0443(15) Uani 1 1 d . . . . .
H14 H 0.177538 0.450741 0.626843 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5473(13) 0.5474(7) 0.6873(3) 0.0606(7) Uani 1 1 d D . . . .
F7 F 0.941(5) 0.155(2) 0.6825(6) 0.079(2) Uani 0.187(6) 1 d D . P B 2
F8 F 1.1642(11) 0.1618(7) 0.6596(2) 0.0848(13) Uani 0.813(6) 1 d D . P B 1
F9 F 1.236(2) 0.029(3) 0.6436(9) 0.073(3) Uani 0.187(6) 1 d D . P B 2
F10 F 1.1055(15) -0.0688(7) 0.6450(3) 0.0939(16) Uani 0.813(6) 1 d D . P B 1
F11 F 0.8550(10) 0.0525(10) 0.6829(2) 0.093(2) Uani 0.813(6) 1 d D . P B 1
F12 F 0.969(5) -0.0569(16) 0.6695(8) 0.067(2) Uani 0.187(6) 1 d D . P B 2
O3 O 0.6009(6) 0.2088(4) 0.44475(17) 0.0383(7) Uani 1 1 d . . . . .
O4 O 0.4959(6) -0.0971(5) 0.43503(16) 0.0391(8) Uani 1 1 d . . . . .
H4A H 0.376185 -0.141734 0.443064 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6178(9) 0.0617(6) 0.3657(2) 0.0368(8) Uani 1 1 d . . . . .
C17 C 0.6091(11) 0.0963(7) 0.3125(3) 0.0455(11) Uani 1 1 d . . . . .
H17 H 0.700452 0.174258 0.300883 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4666(13) 0.0180(9) 0.2748(3) 0.0561(11) Uani 1 1 d . . . . .
H18 H 0.462882 0.044083 0.238845 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3284(12) -0.1018(8) 0.2927(3) 0.0506(10) Uani 1 1 d . . . . .
H19 H 0.232747 -0.155337 0.268588 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3375(10) -0.1367(7) 0.3446(3) 0.0420(10) Uani 1 1 d . . . . .
H20 H 0.243808 -0.214159 0.355777 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4806(7) -0.0629(6) 0.3831(2) 0.0315(7) Uani 1 1 d . . . . .
C22 C 0.7630(8) 0.1456(6) 0.4060(2) 0.0343(8) Uani 1 1 d . . . . .
H22 H 0.838061 0.227437 0.387580 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6787(9) 0.1770(5) 0.4946(2) 0.0350(7) Uani 1 1 d . . . . .
C24 C 0.8878(10) 0.0960(6) 0.4957(2) 0.0392(7) Uani 1 1 d . U . . .
C25 C 0.9579(9) 0.0638(6) 0.4392(2) 0.0354(9) Uani 1 1 d . . . . .
H25A H 0.955218 -0.041016 0.431846 0.042 Uiso 1 1 calc R U . . .
H25B H 1.114056 0.102546 0.432559 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9951(10) 0.0576(6) 0.5449(2) 0.0369(9) Uani 1 1 d . . . . .
H26 H 1.134508 0.002875 0.546041 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8962(10) 0.1001(7) 0.5915(3) 0.0422(9) Uani 1 1 d . . . . .
C28 C 0.6752(10) 0.1804(6) 0.5887(3) 0.0411(9) Uani 1 1 d . . . . .
H28 H 0.601578 0.205451 0.619951 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5751(9) 0.2191(6) 0.5409(2) 0.0381(9) Uani 1 1 d . . . . .
H29 H 0.436246 0.274344 0.539217 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0026(11) 0.0665(7) 0.6441(3) 0.0531(6) 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 C15 1.292(16) . ?
F2 C15 1.310(11) . ?
F3 C15 1.326(15) . ?
F4 C15 1.289(10) . ?
F5 C15 1.376(10) . ?
F6 C15 1.362(14) . ?
O1 H1 0.8200 . ?
O1 C1 1.350(7) . ?
O2 C7 1.493(6) . ?
O2 C10 1.332(7) . ?
C1 C2 1.409(8) . ?
C1 C6 1.368(9) . ?
C2 C3 1.406(8) . ?
C2 C7 1.504(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.437(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.351(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.567(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(9) . ?
C9 C10 1.417(8) . ?
C9 C14 1.348(9) . ?
C10 C11 1.383(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(10) . ?
C13 C14 1.415(9) . ?
C13 C15 1.468(10) . ?
C14 H14 0.9300 . ?
F7 C30 1.312(17) . ?
F8 C30 1.305(9) . ?
F9 C30 1.358(15) . ?
F10 C30 1.359(9) . ?
F11 C30 1.313(9) . ?
F12 C30 1.307(16) . ?
O3 C22 1.478(7) . ?
O3 C23 1.338(7) . ?
O4 H4A 0.8200 . ?
O4 C21 1.338(7) . ?
C16 C17 1.368(9) . ?
C16 C21 1.448(7) . ?
C16 C22 1.484(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.423(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.337(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(8) . ?
C22 H22 0.9800 . ?
C22 C25 1.542(7) . ?
C23 C24 1.390(8) . ?
C23 C29 1.374(8) . ?
C24 C25 1.514(8) . ?
C24 C26 1.394(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.371(9) . ?
C27 C28 1.444(8) . ?
C27 C30 1.457(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.351(9) . ?
C29 H29 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 H1 109.5 . . ?
C10 O2 C7 108.9(4) . . ?
O1 C1 C2 115.6(5) . . ?
O1 C1 C6 125.2(5) . . ?
C6 C1 C2 119.1(5) . . ?
C1 C2 C7 122.0(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 120.5(5) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.3(6) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(6) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 118.3 . . ?
C5 C6 C1 123.5(6) . . ?
C5 C6 H6 118.3 . . ?
O2 C7 C2 108.1(4) . . ?
O2 C7 H7 109.0 . . ?
O2 C7 C8 105.7(4) . . ?
C2 C7 H7 109.0 . . ?
C2 C7 C8 115.9(5) . . ?
C8 C7 H7 109.0 . . ?
C7 C8 H8A 111.2 . . ?
C7 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 C7 102.8(4) . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C10 C9 C8 108.3(5) . . ?
C14 C9 C8 131.1(6) . . ?
C14 C9 C10 120.5(5) . . ?
O2 C10 C9 114.0(5) . . ?
O2 C10 C11 125.2(5) . . ?
C11 C10 C9 120.6(5) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.0(6) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 119.1(6) . . ?
C12 C13 C15 120.2(6) . . ?
C14 C13 C15 120.6(6) . . ?
C9 C14 C13 119.0(6) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
F1 C15 F3 108.8(12) . . ?
F1 C15 F6 101.3(12) . . ?
F1 C15 C13 116.6(9) . . ?
F2 C15 F5 102.5(8) . . ?
F2 C15 C13 112.4(7) . . ?
F3 C15 F6 99.3(11) . . ?
F3 C15 C13 114.4(9) . . ?
F4 C15 F2 111.7(8) . . ?
F4 C15 F5 101.7(7) . . ?
F4 C15 C13 114.4(7) . . ?
F5 C15 C13 113.2(6) . . ?
F6 C15 C13 114.3(8) . . ?
C23 O3 C22 110.0(4) . . ?
C21 O4 H4A 109.5 . . ?
C17 C16 C21 118.3(5) . . ?
C17 C16 C22 122.7(5) . . ?
C21 C16 C22 118.9(5) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.3(6) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.6(6) . . ?
C21 C20 H20 118.2 . . ?
O4 C21 C16 117.4(4) . . ?
O4 C21 C20 124.7(5) . . ?
C20 C21 C16 117.8(5) . . ?
O3 C22 C16 107.9(4) . . ?
O3 C22 H22 107.9 . . ?
O3 C22 C25 106.2(4) . . ?
C16 C22 H22 107.9 . . ?
C16 C22 C25 118.7(5) . . ?
C25 C22 H22 107.9 . . ?
O3 C23 C24 112.2(5) . . ?
O3 C23 C29 126.4(5) . . ?
C29 C23 C24 121.4(5) . . ?
C23 C24 C25 109.7(5) . . ?
C23 C24 C26 119.2(5) . . ?
C26 C24 C25 131.1(5) . . ?
C22 C25 H25A 111.4 . . ?
C22 C25 H25B 111.4 . . ?
C24 C25 C22 101.8(4) . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
C24 C26 H26 119.8 . . ?
C27 C26 C24 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 118.8(6) . . ?
C26 C27 C30 123.0(6) . . ?
C28 C27 C30 118.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C23 C29 H29 120.0 . . ?
C28 C29 C23 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
F7 C30 F9 116.4(17) . . ?
F7 C30 C27 115.1(11) . . ?
F8 C30 F10 107.5(6) . . ?
F8 C30 F11 107.5(7) . . ?
F8 C30 C27 112.8(6) . . ?
F9 C30 C27 114.0(11) . . ?
F10 C30 C27 111.4(6) . . ?
F11 C30 F10 100.5(7) . . ?
F11 C30 C27 116.1(6) . . ?
F12 C30 F7 96.8(14) . . ?
F12 C30 F9 87.1(16) . . ?
F12 C30 C27 124.0(12) . . ?

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
O1 C1 C2 C3 177.3(5) . . . . ?
O1 C1 C2 C7 -1.9(8) . . . . ?
O1 C1 C6 C5 -176.5(6) . . . . ?
O2 C7 C8 C9 3.9(5) . . . . ?
O2 C10 C11 C12 -179.1(6) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C1 C2 C7 O2 61.2(6) . . . . ?
C1 C2 C7 C8 -57.2(7) . . . . ?
C2 C1 C6 C5 -0.2(10) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C2 C7 C8 C9 123.6(5) . . . . ?
C3 C2 C7 O2 -118.1(5) . . . . ?
C3 C2 C7 C8 123.5(6) . . . . ?
C3 C4 C5 C6 1.3(10) . . . . ?
C4 C5 C6 C1 -0.8(10) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C6 C1 C2 C7 -178.6(5) . . . . ?
C7 O2 C10 C9 4.2(6) . . . . ?
C7 O2 C10 C11 178.6(5) . . . . ?
C7 C2 C3 C4 179.2(6) . . . . ?
C7 C8 C9 C10 -1.7(6) . . . . ?
C7 C8 C9 C14 175.6(6) . . . . ?
C8 C9 C10 O2 -1.5(7) . . . . ?
C8 C9 C10 C11 -176.2(5) . . . . ?
C8 C9 C14 C13 177.5(6) . . . . ?
C9 C10 C11 C12 -5.0(8) . . . . ?
C10 O2 C7 C2 -129.6(5) . . . . ?
C10 O2 C7 C8 -5.0(5) . . . . ?
C10 C9 C14 C13 -5.5(9) . . . . ?
C10 C11 C12 C13 3.5(10) . . . . ?
C11 C12 C13 C14 -3.0(11) . . . . ?
C11 C12 C13 C15 -179.2(6) . . . . ?
C12 C13 C14 C9 3.9(10) . . . . ?
C12 C13 C15 F1 146.7(12) . . . . ?
C12 C13 C15 F2 -53.0(10) . . . . ?
C12 C13 C15 F3 18.2(13) . . . . ?
C12 C13 C15 F4 75.7(10) . . . . ?
C12 C13 C15 F5 -168.4(7) . . . . ?
C12 C13 C15 F6 -95.4(11) . . . . ?
C14 C9 C10 O2 -179.1(5) . . . . ?
C14 C9 C10 C11 6.2(9) . . . . ?
C14 C13 C15 F1 -29.4(14) . . . . ?
C14 C13 C15 F2 130.9(9) . . . . ?
C14 C13 C15 F3 -158.0(10) . . . . ?
C14 C13 C15 F4 -100.4(9) . . . . ?
C14 C13 C15 F5 15.4(10) . . . . ?
C14 C13 C15 F6 88.4(11) . . . . ?
C15 C13 C14 C9 -179.9(6) . . . . ?
O3 C22 C25 C24 -2.3(5) . . . . ?
O3 C23 C24 C25 -2.2(6) . . . . ?
O3 C23 C24 C26 178.3(5) . . . . ?
O3 C23 C29 C28 -179.2(5) . . . . ?
C16 C17 C18 C19 -0.4(11) . . . . ?
C16 C22 C25 C24 -123.9(5) . . . . ?
C17 C16 C21 O4 178.5(5) . . . . ?
C17 C16 C21 C20 -3.0(7) . . . . ?
C17 C16 C22 O3 118.9(6) . . . . ?
C17 C16 C22 C25 -120.3(6) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C18 C19 C20 C21 -1.2(10) . . . . ?
C19 C20 C21 O4 -178.9(6) . . . . ?
C19 C20 C21 C16 2.7(8) . . . . ?
C21 C16 C17 C18 1.9(9) . . . . ?
C21 C16 C22 O3 -61.6(6) . . . . ?
C21 C16 C22 C25 59.2(7) . . . . ?
C22 O3 C23 C24 0.6(6) . . . . ?
C22 O3 C23 C29 179.1(5) . . . . ?
C22 C16 C17 C18 -178.5(6) . . . . ?
C22 C16 C21 O4 -1.1(7) . . . . ?
C22 C16 C21 C20 177.5(5) . . . . ?
C23 O3 C22 C16 129.5(4) . . . . ?
C23 O3 C22 C25 1.2(5) . . . . ?
C23 C24 C25 C22 2.7(6) . . . . ?
C23 C24 C26 C27 -0.4(8) . . . . ?
C24 C23 C29 C28 -0.8(8) . . . . ?
C24 C26 C27 C28 2.2(9) . . . . ?
C24 C26 C27 C30 -178.5(6) . . . . ?
C25 C24 C26 C27 -179.9(6) . . . . ?
C26 C24 C25 C22 -177.8(6) . . . . ?
C26 C27 C28 C29 -3.4(9) . . . . ?
C26 C27 C30 F7 156.6(14) . . . . ?
C26 C27 C30 F8 84.5(8) . . . . ?
C26 C27 C30 F9 18.3(16) . . . . ?
C26 C27 C30 F10 -36.6(9) . . . . ?
C26 C27 C30 F11 -150.8(7) . . . . ?
C26 C27 C30 F12 -85.2(15) . . . . ?
C27 C28 C29 C23 2.7(8) . . . . ?
C28 C27 C30 F7 -24.1(15) . . . . ?
C28 C27 C30 F8 -96.2(7) . . . . ?
C28 C27 C30 F9 -162.4(14) . . . . ?
C28 C27 C30 F10 142.7(6) . . . . ?
C28 C27 C30 F11 28.4(9) . . . . ?
C28 C27 C30 F12 94.1(15) . . . . ?
C29 C23 C24 C25 179.2(5) . . . . ?
C29 C23 C24 C26 -0.3(8) . . . . ?
C30 C27 C28 C29 177.3(6) . . . . ?

_olex2_date_sample_data_collection 2021-07-24
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.614
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.23662
2 -0.23662

