# Supplementary Information (SI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_7782_proces1
_database_code_depnum_ccdc_archive 'CCDC 2517653'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424ae for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H24 F10 O3'
_chemical_formula_sum            'C35 H24 F10 O3'
_chemical_formula_weight         682.54
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2511(2)
_cell_length_b                   11.3136(2)
_cell_length_c                   12.6821(2)
_cell_angle_alpha                89.3560(10)
_cell_angle_beta                 88.3490(10)
_cell_angle_gamma                81.0180(10)
_cell_volume                     1452.16(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12488
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.3830
_cell_measurement_theta_min      3.4780
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.604
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  43.00   0.50    0.09    --    0.00  82.00 -59.00  176
  2  ω    -45.00  43.00   0.50    0.09    --    0.00  82.00 -59.00  176
  3  ω    -99.00  35.00   0.50    0.35    --  -54.00  82.00 -59.00  268
  4  ω    -21.00 100.00   0.50    0.35    --   55.15 -82.00 178.00  242
  5  ω     22.00 156.00   0.50    0.70    --  110.30 -82.00 178.00  268
  6  ω     22.00 156.00   0.50    0.70    --  110.30 -82.00 178.00  268
  7  ω    101.00 178.00   0.50    0.70    --  110.30  82.00 -59.00  154
  8  ω    -43.00  86.00   0.50    0.09    --    0.00  77.00  30.00  258
  9  ω    -43.00  86.00   0.50    0.09    --    0.00  77.00-180.00  258
 10  ω    -43.00  86.00   0.50    0.09    --    0.00  77.00-180.00  258
 11  ω    -20.00  44.00   0.50    0.09    --    0.00 -82.00 178.00  128
 12  ω    -43.00  86.00   0.50    0.09    --    0.00  77.00  30.00  258
 13  ω   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00  60.00  230
 14  ω    -86.00 -13.00   0.50    0.35    --  -54.00 125.00   0.00  146
 15  ω   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00 -60.00  230
 16  ω   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00  60.00  230
 17  ω   -132.00-106.00   0.50    0.35    --  -54.00 -57.00 -60.00   52
 18  ω    -62.00 -20.00   0.50    0.35    --  -54.00 125.00 -30.00   84
 19  ω   -131.00 -91.00   0.50    0.35    --  -54.00 -82.00 178.00   80
 20  ω    -56.00 -21.00   0.50    0.35    --  -54.00 -57.00  60.00   70
 21  ω    -85.00 -47.00   0.50    0.35    --  -54.00 125.00   0.00   76
 22  ω     67.00 141.00   0.50    0.35    --   55.15  77.00-120.00  148
 23  ω      4.00  33.00   0.50    0.35    --   55.15  94.00  93.07   58
 24  ω     12.00  94.00   0.50    0.35    --   55.15  77.00 -90.00  164
 25  ω    100.00 135.00   0.50    0.35    --   55.15  38.00  90.00   70
 26  ω    109.00 134.00   0.50    0.35    --   55.15  77.00 -90.00   50
 27  ω      6.00  65.00   0.50    0.35    --   55.15  38.00  90.00  118
 28  ω     39.00  95.00   0.50    0.35    --   55.15-125.00 150.00  112
 29  ω      4.00  29.00   0.50    0.35    --   55.15  95.00  23.18   50
 30  ω    100.00 136.00   0.50    0.35    --   55.15  77.00-180.00   72
 31  ω     95.00 123.00   0.50    0.35    --   55.15  57.00-180.00   56
 32  ω      8.00  40.00   0.50    0.35    --   55.15  87.00 -66.60   64
 33  ω     12.00 130.00   0.50    0.35    --   55.15  77.00  60.00  236
 34  ω     12.00  45.00   0.50    0.35    --   55.15  77.00-120.00   66
 35  ω     20.00  89.00   0.50    0.35    --   55.15  57.00-180.00  138
 36  ω     12.00  96.00   0.50    0.35    --   55.15  77.00-180.00  168
 37  ω    108.00 134.00   0.50    0.35    --   55.15  77.00 -30.00   52
 38  ω     14.00  91.00   0.50    0.35    --   55.15  77.00 -30.00  154
 39  ω      4.00  29.00   0.50    0.35    --   55.15  95.00 143.81   50
 40  ω     26.00 108.00   0.50    0.70    --  110.30-111.00 -60.00  164
 41  ω     74.00 100.00   0.50    0.70    --  110.30  63.00 -30.00   52
 42  ω    101.00 172.00   0.50    0.70    --  110.30  77.00 150.00  142
 43  ω     26.00  55.00   0.50    0.70    --  110.30-111.00-120.00   58
 44  ω    153.00 178.00   0.50    0.70    --  110.30  77.00 -90.00   50
 45  ω     67.00  93.00   0.50    0.70    --  110.30  77.00 150.00   52
 46  ω     67.00 131.00   0.50    0.70    --  110.30  77.00 -90.00  128
 47  ω    125.00 166.00   0.50    0.70    --  110.30  77.00 -30.00   82
 48  ω     35.00 107.00   0.50    0.70    --  110.30-111.00 120.00  144
 49  ω     67.00  92.00   0.50    0.70    --  110.30  77.00 -30.00   50
 50  ω     96.00 138.00   0.50    0.70    --  110.30  77.00  90.00   84
 51  ω     67.00  92.00   0.50    0.70    --  110.30  77.00  90.00   50
 52  ω    147.00 173.00   0.50    0.70    --  110.30 111.00 150.00   52
 53  ω     67.00 116.00   0.50    0.70    --  110.30  77.00-150.00   98
 54  ω    130.00 156.00   0.50    0.70    --  110.30  77.00-120.00   52
 55  ω     93.00 119.00   0.50    0.70    --  110.30  77.00-120.00   52
 56  ω     67.00 100.00   0.50    0.70    --  110.30  77.00  30.00   66
 57  ω    105.00 136.00   0.50    0.70    --  110.30  77.00  30.00   62
 58  ω     64.00 111.00   0.50    0.70    --  110.30 178.00 150.00   94
 59  ω    115.00 146.00   0.50    0.70    --  110.30 178.00 150.00   62
 60  ω     74.00 106.00   0.50    0.70    --  110.30  63.00 150.00   64
 61  ω    115.00 176.00   0.50    0.70    --  110.30  63.00 150.00  122
 62  ω     67.00  92.00   0.50    0.70    --  110.30  77.00-120.00   50
 63  ω     82.00 108.00   0.50    0.70    --  110.30-111.00-120.00   52
 64  ω    124.00 157.00   0.50    0.70    --  110.30  77.00  60.00   66
 65  ω     67.00  93.00   0.50    0.70    --  110.30  77.00  60.00   52
 66  ω     67.00 104.00   0.50    0.70    --  110.30  77.00 -60.00   74
 67  ω    134.00 160.00   0.50    0.70    --  110.30  77.00-180.00   52
 68  ω    118.00 143.00   0.50    0.70    --  110.30  63.00 -30.00   50
 69  ω     74.00 167.00   0.50    0.70    --  110.30  63.00  90.00  186
 70  ω     74.00 178.00   0.50    0.70    --  110.30  63.00-180.00  208
 71  ω     67.00 106.00   0.50    0.70    --  110.30  77.00-180.00   78
 72  ω     74.00 177.00   0.50    0.70    --  110.30  63.00 -90.00  206
 73  ω    107.00 137.00   0.50    0.70    --  110.30 111.00 150.00   60
 74  ω    120.00 178.00   0.50    0.70    --  110.30  63.00 120.00  116
 75  ω    152.00 178.00   0.50    0.70    --  110.30  77.00   0.00   52
 76  ω     74.00 162.00   0.50    0.70    --  110.30  63.00-120.00  176
 77  ω    101.00 127.00   0.50    0.70    --  110.30  77.00   0.00   52
 78  ω     26.00 105.00   0.50    0.70    --  110.30-111.00   0.00  158
 79  ω    115.00 141.00   0.50    0.70    --  110.30  63.00  60.00   52
 80  ω     67.00  99.00   0.50    0.70    --  110.30  77.00   0.00   64
 81  ω     74.00 113.00   0.50    0.70    --  110.30  63.00  60.00   78
 82  ω    125.00 174.00   0.50    0.70    --  110.30  63.00  30.00   98
 83  ω     76.00 108.00   0.50    0.70    --  110.30  63.00 120.00   64
 84  ω     74.00 109.00   0.50    0.70    --  110.30  63.00  30.00   70
 85  ω     75.00 173.00   0.50    0.70    --  110.30  63.00   0.00  196
 86  ω    151.00 178.00   0.50    0.70    --  110.30  77.00 120.00   54
 87  ω     67.00 120.00   0.50    0.70    --  110.30  77.00 120.00  106
 88  ω     27.00  99.00   0.50    0.70    --  110.30-111.00 150.00  144
 89  ω    123.00 176.00   0.50    0.70    --  110.30  77.00-150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168328000
_diffrn_orient_matrix_UB_12      -0.1182533000
_diffrn_orient_matrix_UB_13      -0.0531639000
_diffrn_orient_matrix_UB_21      -0.0730702000
_diffrn_orient_matrix_UB_22      0.0708651000
_diffrn_orient_matrix_UB_23      -0.0908675000
_diffrn_orient_matrix_UB_31      0.1324529000
_diffrn_orient_matrix_UB_32      -0.0006268000
_diffrn_orient_matrix_UB_33      -0.0607107000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4842
_reflns_number_total             5685
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.4859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0916
_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. Others
 Fixed Sof: F9(0.6) H17(0.6) H15(0.4) F8(0.4)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C34(H34A,H34B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C22(H22), C5(H5), C26(H26), C12(H12), C18(H18), C17(H17), C14(H14),
 C1(H1), C15(H15)
3.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F7 F 0.34181(8) 0.96802(8) 0.09923(7) 0.0273(2) Uani 1 1 d . . . . .
F1 F 0.28438(9) 1.71922(8) 0.02436(7) 0.0286(2) Uani 1 1 d . . . . .
F6 F 0.55290(9) 1.30083(7) 0.16365(7) 0.0264(2) Uani 1 1 d . . . . .
F5 F 0.21492(9) 1.18065(8) 0.08002(8) 0.0331(2) Uani 1 1 d . . . . .
F4 F 0.28353(9) 1.30578(8) 0.18360(7) 0.0303(2) Uani 1 1 d . . . . .
F10 F 1.48722(8) 0.66460(8) 0.19723(7) 0.0263(2) Uani 1 1 d . . . . .
F3 F -0.01342(8) 1.52126(8) -0.15063(7) 0.0269(2) Uani 1 1 d . . . . .
F2 F 0.06763(9) 1.72712(8) -0.09200(7) 0.0295(2) Uani 1 1 d . . . . .
F11 F 1.29483(8) 0.41569(8) 0.43350(7) 0.0269(2) Uani 1 1 d . . . . .
O3 O 1.78578(10) 0.24317(9) 0.37198(9) 0.0244(2) Uani 1 1 d . . . . .
O2 O 1.86981(10) 0.42169(9) 0.34835(9) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.35785(10) 1.29504(9) 0.01531(8) 0.0219(2) Uani 1 1 d . . . . .
C27 C 1.63754(14) 0.42551(12) 0.36620(11) 0.0196(3) Uani 1 1 d . . . . .
C11 C 0.55497(15) 1.18143(12) 0.15946(11) 0.0210(3) Uani 1 1 d . . . . .
C8 C 0.56045(14) 0.93862(12) 0.15273(11) 0.0203(3) Uani 1 1 d . . . . .
H8 H 0.561216 0.854604 0.150743 0.024 Uiso 1 1 calc R U . . .
C21 C 1.25701(15) 0.60888(13) 0.29219(12) 0.0221(3) Uani 1 1 d . . . . .
C29 C 1.77235(14) 0.36534(12) 0.39890(11) 0.0199(3) Uani 1 1 d . . . . .
H29 H 1.779180 0.372364 0.477006 0.024 Uiso 1 1 calc R U . . .
C22 C 1.52582(14) 0.38834(13) 0.41153(11) 0.0214(3) Uani 1 1 d . . . . .
H22 H 1.533809 0.322747 0.459585 0.026 Uiso 1 1 calc R U . . .
C23 C 1.40321(14) 0.44801(13) 0.38579(11) 0.0209(3) Uani 1 1 d . . . . .
C20 C 1.15350(15) 0.67007(13) 0.27426(12) 0.0227(3) Uani 1 1 d . . . . .
F9 F 0.68769(13) 0.78487(13) 0.32342(11) 0.0235(3) Uani 0.6 1 d . . P A 1
C13 C 0.67312(14) 0.98443(13) 0.18082(11) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.32076(14) 1.50791(13) 0.02380(11) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.397898 1.504869 0.064128 0.026 Uiso 1 1 calc R U . . .
C24 C 1.38442(14) 0.54376(12) 0.31444(11) 0.0203(3) Uani 1 1 d . . . . .
C26 C 1.62483(14) 0.51980(12) 0.29383(11) 0.0202(3) Uani 1 1 d . . . . .
H26 H 1.700682 0.545670 0.262112 0.024 Uiso 1 1 calc R U . . .
C2 C 0.09654(14) 1.51570(13) -0.09450(11) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.44760(14) 1.01654(13) 0.12778(11) 0.0207(3) Uani 1 1 d . . . . .
C25 C 1.49982(15) 0.57465(12) 0.26932(11) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.27801(14) 1.40431(13) -0.00771(11) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.66990(14) 1.10809(13) 0.18408(11) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.745762 1.140875 0.202970 0.026 Uiso 1 1 calc R U . . .
C4 C 0.24825(15) 1.61582(13) -0.00496(11) 0.0221(3) Uani 1 1 d . . . . .
C18 C 1.03518(15) 0.84572(14) 0.18309(13) 0.0265(3) Uani 1 1 d . . . . .
H18 H 1.116265 0.860475 0.151429 0.032 Uiso 1 1 calc R U . . .
C17 C 0.91872(15) 0.92040(14) 0.16180(12) 0.0255(3) Uani 1 1 d . . . . .
H17 H 0.921804 0.986351 0.115258 0.031 Uiso 0.6 1 calc R U P B 1
C14 C 0.91221(15) 0.72800(13) 0.29763(11) 0.0214(3) Uani 1 1 d . . . . .
H14 H 0.908719 0.662136 0.344189 0.026 Uiso 1 1 calc R U . . .
C19 C 1.03277(14) 0.74802(13) 0.25176(12) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.44016(14) 1.14017(13) 0.13020(11) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.16583(14) 1.40500(13) -0.06639(11) 0.0209(3) Uani 1 1 d . . . . .
H1 H 0.137539 1.332648 -0.086540 0.025 Uiso 1 1 calc R U . . .
C16 C 0.79710(14) 0.90298(12) 0.20573(11) 0.0203(3) Uani 1 1 d . . . . .
C28 C 1.90978(15) 0.18006(13) 0.40667(13) 0.0263(3) Uani 1 1 d . . . . .
H28A H 1.918832 0.095188 0.385387 0.032 Uiso 1 1 calc R U . . .
H28B H 1.911787 0.182599 0.484602 0.032 Uiso 1 1 calc R U . . .
C3 C 0.13648(14) 1.62068(13) -0.06469(11) 0.0226(3) Uani 1 1 d . . . . .
C31 C 2.02510(15) 0.23521(13) 0.35946(12) 0.0236(3) Uani 1 1 d . . . . .
H31 H 2.028625 0.223382 0.281343 0.028 Uiso 1 1 calc R U . . .
C15 C 0.79832(14) 0.80533(13) 0.27430(11) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.717147 0.791415 0.306365 0.025 Uiso 0.4 1 calc R U P A 2
C34 C 2.33836(16) 0.00074(15) 0.41725(14) 0.0315(4) Uani 1 1 d . . . . .
H34A H 2.403363 0.047754 0.385444 0.038 Uiso 1 1 calc R U . . .
H34B H 2.336892 0.012225 0.494569 0.038 Uiso 1 1 calc R U . . .
C30 C 1.99921(14) 0.36885(13) 0.38196(13) 0.0250(3) Uani 1 1 d . . . . .
H30A H 2.006091 0.381890 0.458526 0.030 Uiso 1 1 calc R U . . .
H30B H 2.066964 0.408249 0.344458 0.030 Uiso 1 1 calc R U . . .
C32 C 2.15730(15) 0.17910(13) 0.40411(12) 0.0246(3) Uani 1 1 d . . . . .
H32A H 2.151176 0.185647 0.481935 0.030 Uiso 1 1 calc R U . . .
H32B H 2.225875 0.226025 0.378605 0.030 Uiso 1 1 calc R U . . .
C33 C 2.20209(15) 0.04808(14) 0.37550(13) 0.0265(3) Uani 1 1 d . . . . .
H33A H 2.137416 -0.000638 0.405191 0.032 Uiso 1 1 calc R U . . .
H33B H 2.204243 0.039819 0.297816 0.032 Uiso 1 1 calc R U . . .
C35 C 2.38236(17) -0.13037(15) 0.39329(15) 0.0354(4) Uani 1 1 d . . . . .
H35A H 2.381603 -0.142736 0.316962 0.053 Uiso 1 1 calc R U . . .
H35B H 2.321970 -0.178023 0.428879 0.053 Uiso 1 1 calc R U . . .
H35C H 2.472024 -0.155258 0.418498 0.053 Uiso 1 1 calc R U . . .
C7 C 0.32228(15) 1.23108(13) 0.10119(12) 0.0226(3) Uani 1 1 d . . . . .
F8 F 0.9271(2) 1.0090(2) 0.0935(2) 0.0414(6) Uani 0.4 1 d . . P C 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
F7 C9 1.3496(16) . ?
F1 C4 1.3405(17) . ?
F6 C11 1.3492(16) . ?
F5 C7 1.3511(18) . ?
F4 C7 1.3622(17) . ?
F10 C25 1.3539(16) . ?
F3 C2 1.3432(16) . ?
F2 C3 1.3444(16) . ?
F11 C23 1.3480(17) . ?
O3 C29 1.4122(17) . ?
O3 C28 1.4356(17) . ?
O2 C29 1.4030(18) . ?
O2 C30 1.4414(16) . ?
O1 C6 1.4046(16) . ?
O1 C7 1.3728(18) . ?
C27 C29 1.5093(18) . ?
C27 C22 1.388(2) . ?
C27 C26 1.392(2) . ?
C11 C12 1.373(2) . ?
C11 C10 1.393(2) . ?
C8 H8 0.9500 . ?
C8 C13 1.394(2) . ?
C8 C9 1.3826(19) . ?
C21 C20 1.199(2) . ?
C21 C24 1.4298(19) . ?
C29 H29 1.0000 . ?
C22 H22 0.9500 . ?
C22 C23 1.377(2) . ?
C23 C24 1.397(2) . ?
C20 C19 1.4369(19) . ?
F9 C15 1.329(2) . ?
C13 C12 1.395(2) . ?
C13 C16 1.4884(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C5 C4 1.378(2) . ?
C24 C25 1.391(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(2) . ?
C2 C1 1.388(2) . ?
C2 C3 1.376(2) . ?
C9 C10 1.389(2) . ?
C6 C1 1.387(2) . ?
C12 H12 0.9500 . ?
C4 C3 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(2) . ?
C18 C19 1.402(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(2) . ?
C17 F8 1.328(3) . ?
C14 H14 0.9500 . ?
C14 C19 1.400(2) . ?
C14 C15 1.382(2) . ?
C10 C7 1.5108(18) . ?
C1 H1 0.9500 . ?
C16 C15 1.397(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C31 1.525(2) . ?
C31 H31 1.0000 . ?
C31 C30 1.522(2) . ?
C31 C32 1.5257(19) . ?
C15 H15 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.523(2) . ?
C34 C35 1.513(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C29 O3 C28 110.41(11) . . ?
C29 O2 C30 110.40(11) . . ?
C7 O1 C6 117.73(11) . . ?
C22 C27 C29 119.27(12) . . ?
C22 C27 C26 120.12(13) . . ?
C26 C27 C29 120.57(13) . . ?
F6 C11 C12 118.10(13) . . ?
F6 C11 C10 117.89(12) . . ?
C12 C11 C10 124.01(13) . . ?
C13 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C13 119.44(13) . . ?
C20 C21 C24 175.83(16) . . ?
O3 C29 C27 108.06(11) . . ?
O3 C29 H29 109.2 . . ?
O2 C29 O3 111.67(12) . . ?
O2 C29 C27 109.49(11) . . ?
O2 C29 H29 109.2 . . ?
C27 C29 H29 109.2 . . ?
C27 C22 H22 120.5 . . ?
C23 C22 C27 118.97(13) . . ?
C23 C22 H22 120.5 . . ?
F11 C23 C22 119.04(13) . . ?
F11 C23 C24 117.50(12) . . ?
C22 C23 C24 123.42(14) . . ?
C21 C20 C19 177.30(16) . . ?
C8 C13 C12 119.50(13) . . ?
C8 C13 C16 120.76(13) . . ?
C12 C13 C16 119.73(13) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.05(13) . . ?
C23 C24 C21 122.95(14) . . ?
C25 C24 C21 122.05(13) . . ?
C25 C24 C23 114.95(13) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 C27 118.46(13) . . ?
C25 C26 H26 120.8 . . ?
F3 C2 C1 119.63(13) . . ?
F3 C2 C3 118.82(13) . . ?
C3 C2 C1 121.55(13) . . ?
F7 C9 C8 117.29(13) . . ?
F7 C9 C10 119.82(12) . . ?
C8 C9 C10 122.89(13) . . ?
F10 C25 C24 117.43(12) . . ?
F10 C25 C26 118.53(13) . . ?
C26 C25 C24 124.03(13) . . ?
C5 C6 O1 117.55(13) . . ?
C5 C6 C1 122.70(13) . . ?
C1 C6 O1 119.60(13) . . ?
C11 C12 C13 118.69(13) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
F1 C4 C5 120.61(13) . . ?
F1 C4 C3 118.21(13) . . ?
C5 C4 C3 121.17(14) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.51(14) . . ?
C19 C18 H18 120.2 . . ?
C18 C17 H17 118.6 . . ?
C18 C17 C16 122.73(14) . . ?
C16 C17 H17 118.6 . . ?
F8 C17 C18 116.55(17) . . ?
F8 C17 C16 120.68(17) . . ?
C19 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C19 119.15(13) . . ?
C18 C19 C20 119.80(14) . . ?
C14 C19 C20 120.91(13) . . ?
C14 C19 C18 119.30(13) . . ?
C11 C10 C7 118.38(13) . . ?
C9 C10 C11 115.46(12) . . ?
C9 C10 C7 126.13(13) . . ?
C2 C1 H1 121.4 . . ?
C6 C1 C2 117.30(14) . . ?
C6 C1 H1 121.4 . . ?
C17 C16 C13 121.55(13) . . ?
C17 C16 C15 116.29(13) . . ?
C15 C16 C13 122.16(13) . . ?
O3 C28 H28A 109.4 . . ?
O3 C28 H28B 109.4 . . ?
O3 C28 C31 111.06(12) . . ?
H28A C28 H28B 108.0 . . ?
C31 C28 H28A 109.4 . . ?
C31 C28 H28B 109.4 . . ?
F2 C3 C2 120.74(13) . . ?
F2 C3 C4 120.03(14) . . ?
C2 C3 C4 119.22(13) . . ?
C28 C31 H31 108.8 . . ?
C28 C31 C32 112.38(12) . . ?
C30 C31 C28 108.01(12) . . ?
C30 C31 H31 108.8 . . ?
C30 C31 C32 110.07(12) . . ?
C32 C31 H31 108.8 . . ?
F9 C15 C14 116.52(13) . . ?
F9 C15 C16 120.43(13) . . ?
C14 C15 C16 123.02(14) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
H34A C34 H34B 107.8 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C35 C34 C33 112.72(14) . . ?
O2 C30 C31 110.91(12) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C31 C32 C33 115.02(13) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C34 C33 C32 111.90(13) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F5 C7 F4 104.94(12) . . ?
F5 C7 O1 110.25(12) . . ?
F5 C7 C10 112.87(12) . . ?
F4 C7 O1 110.23(12) . . ?
F4 C7 C10 110.42(12) . . ?
O1 C7 C10 108.12(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
F7 C9 C10 C11 -179.28(12) . . . . ?
F7 C9 C10 C7 -1.3(2) . . . . ?
F1 C4 C3 F2 0.2(2) . . . . ?
F1 C4 C3 C2 -179.15(13) . . . . ?
F6 C11 C12 C13 179.54(13) . . . . ?
F6 C11 C10 C9 -179.65(12) . . . . ?
F6 C11 C10 C7 2.2(2) . . . . ?
F3 C2 C1 C6 -179.47(12) . . . . ?
F3 C2 C3 F2 -0.6(2) . . . . ?
F3 C2 C3 C4 178.70(13) . . . . ?
F11 C23 C24 C21 1.2(2) . . . . ?
F11 C23 C24 C25 178.74(12) . . . . ?
O3 C28 C31 C30 52.07(16) . . . . ?
O3 C28 C31 C32 173.68(12) . . . . ?
O1 C6 C1 C2 -174.71(12) . . . . ?
C27 C22 C23 F11 -176.90(12) . . . . ?
C27 C22 C23 C24 1.1(2) . . . . ?
C27 C26 C25 F10 -178.56(12) . . . . ?
C27 C26 C25 C24 1.7(2) . . . . ?
C11 C10 C7 F5 -176.52(13) . . . . ?
C11 C10 C7 F4 -59.42(17) . . . . ?
C11 C10 C7 O1 61.25(17) . . . . ?
C8 C13 C12 C11 0.1(2) . . . . ?
C8 C13 C16 C17 132.07(16) . . . . ?
C8 C13 C16 C15 -48.1(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C8 C9 C10 C7 178.14(13) . . . . ?
C21 C24 C25 F10 -4.4(2) . . . . ?
C21 C24 C25 C26 175.41(14) . . . . ?
C29 O3 C28 C31 -57.44(16) . . . . ?
C29 O2 C30 C31 57.85(16) . . . . ?
C29 C27 C22 C23 176.40(13) . . . . ?
C29 C27 C26 C25 -177.70(13) . . . . ?
C22 C27 C29 O3 61.78(17) . . . . ?
C22 C27 C29 O2 -176.39(12) . . . . ?
C22 C27 C26 C25 0.3(2) . . . . ?
C22 C23 C24 C21 -176.82(14) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 F10 178.11(12) . . . . ?
C23 C24 C25 C26 -2.1(2) . . . . ?
C13 C8 C9 F7 178.83(13) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C13 C16 C15 F9 -2.8(2) . . . . ?
C13 C16 C15 C14 179.35(13) . . . . ?
C5 C6 C1 C2 0.8(2) . . . . ?
C5 C4 C3 F2 -179.81(13) . . . . ?
C5 C4 C3 C2 0.9(2) . . . . ?
C26 C27 C29 O3 -120.22(14) . . . . ?
C26 C27 C29 O2 1.61(18) . . . . ?
C26 C27 C22 C23 -1.6(2) . . . . ?
C9 C8 C13 C12 0.5(2) . . . . ?
C9 C8 C13 C16 -178.60(13) . . . . ?
C9 C10 C7 F5 5.5(2) . . . . ?
C9 C10 C7 F4 122.63(15) . . . . ?
C9 C10 C7 O1 -116.71(16) . . . . ?
C6 O1 C7 F5 73.26(15) . . . . ?
C6 O1 C7 F4 -42.14(16) . . . . ?
C6 O1 C7 C10 -162.92(12) . . . . ?
C6 C5 C4 F1 179.32(13) . . . . ?
C6 C5 C4 C3 -0.7(2) . . . . ?
C12 C11 C10 C9 0.5(2) . . . . ?
C12 C11 C10 C7 -177.71(14) . . . . ?
C12 C13 C16 C17 -47.0(2) . . . . ?
C12 C13 C16 C15 132.87(15) . . . . ?
C4 C5 C6 O1 175.42(13) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C18 C17 C16 C13 -179.59(14) . . . . ?
C18 C17 C16 C15 0.5(2) . . . . ?
C17 C18 C19 C20 -179.97(14) . . . . ?
C17 C18 C19 C14 -0.1(2) . . . . ?
C17 C16 C15 F9 177.07(14) . . . . ?
C17 C16 C15 C14 -0.8(2) . . . . ?
C19 C18 C17 C16 -0.1(2) . . . . ?
C19 C18 C17 F8 -177.9(2) . . . . ?
C19 C14 C15 F9 -177.32(14) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C1 C2 C3 F2 -179.53(13) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C16 C13 C12 C11 179.16(13) . . . . ?
C28 O3 C29 O2 62.69(15) . . . . ?
C28 O3 C29 C27 -176.83(12) . . . . ?
C28 C31 C30 O2 -52.08(16) . . . . ?
C28 C31 C32 C33 66.38(17) . . . . ?
C3 C2 C1 C6 -0.6(2) . . . . ?
C31 C32 C33 C34 176.54(13) . . . . ?
C15 C14 C19 C20 179.74(13) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C30 O2 C29 O3 -62.80(14) . . . . ?
C30 O2 C29 C27 177.56(11) . . . . ?
C30 C31 C32 C33 -173.19(13) . . . . ?
C32 C31 C30 O2 -175.11(12) . . . . ?
C35 C34 C33 C32 177.82(14) . . . . ?
C7 O1 C6 C5 100.08(16) . . . . ?
C7 O1 C6 C1 -84.20(16) . . . . ?
F8 C17 C16 C13 -1.9(3) . . . . ?
F8 C17 C16 C15 178.2(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_proces2_7718
_database_code_depnum_ccdc_archive 'CCDC 2517655'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_proces2_7718        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?
RESPONSE: Data collection finished prematurely due to instrument problem
;
# Added during the CSD deposition process: Friday 19 December 2025 05:02 PM
# end Validation Reply Form

_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424ae for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 F10 O3'
_chemical_formula_sum            'C34 H22 F10 O3'
_chemical_formula_weight         668.51
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2066(3)
_cell_length_b                   11.0223(3)
_cell_length_c                   12.7763(4)
_cell_angle_alpha                87.237(2)
_cell_angle_beta                 85.078(2)
_cell_angle_gamma                79.927(2)
_cell_volume                     1409.15(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12418
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.2640
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23998
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.596
_diffrn_reflns_theta_min         4.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  40.00   0.50    0.09    --    0.00 -70.00 179.00  244
  2  ω    -94.00  28.00   0.50    0.35    --  -54.00  70.00 -48.00  244
  3  ω   -136.00 -14.00   0.50    0.35    --  -54.00 -70.00 179.00  244
  4  ω   -136.00 -14.00   0.50    0.35    --  -54.00 -70.00 179.00  244
  5  ω     15.00 137.00   0.50    0.35    --   55.15  70.00 -48.00  244
  6  ω     70.00 178.00   0.50    0.70    --  110.30  70.00 -48.00  216
  7  ω     28.00 150.00   0.50    0.70    --  110.30 -70.00 179.00  244
  8  ω     28.00 150.00   0.50    0.70    --  110.30 -70.00 179.00  244
  9  ω    -35.00  80.00   0.50    0.09    --    0.00  57.00 150.00  230
 10  ω    -40.00  82.00   0.50    0.09    --    0.00  70.00 -48.00  244
 11  ω    -82.00  40.00   0.50    0.09    --    0.00 -70.00 179.00  244
 12  ω    -40.00  82.00   0.50    0.09    --    0.00  70.00 -48.00  244
 13  ω    -35.00  80.00   0.50    0.09    --    0.00  57.00 150.00  230
 14  ω   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00 -90.00  230
 15  ω    -86.00 -13.00   0.50    0.35    --  -54.00 125.00   0.00  146
 16  ω   -142.00 -86.00   0.50    0.35    --  -54.00 -99.00-150.00  112
 17  ω   -136.00 -73.00   0.50    0.35    --  -54.00-125.00  90.00  126
 18  ω   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00 -90.00  230
 19  ω   -142.00 -86.00   0.50    0.35    --  -54.00 -99.00 -30.00  112
 20  ω    -86.00 -13.00   0.50    0.35    --  -54.00 125.00  30.00  146
 21  ω   -136.00 -73.00   0.50    0.35    --  -54.00-125.00-180.00  126
 22  ω    -86.00 -57.00   0.50    0.35    --  -54.00 125.00  30.00   58
 23  ω      4.00 105.00   0.50    0.35    --   55.15 -99.00-180.00  202
 24  ω      5.00  41.00   0.50    0.35    --   55.15  92.00 128.38   72
 25  ω     20.00  87.00   0.50    0.35    --   55.15  57.00  60.00  134
 26  ω      4.00  29.00   0.50    0.35    --   55.15  95.00 118.41   50
 27  ω      5.00  35.00   0.50    0.35    --   55.15  92.00  54.29   60
 28  ω    104.00 135.00   0.50    0.35    --   55.15  57.00  60.00   62
 29  ω     12.00  44.00   0.50    0.35    --   55.15  77.00  30.00   64
 30  ω     20.00  75.00   0.50    0.35    --   55.15  57.00-180.00  110
 31  ω     22.00 135.00   0.50    0.35    --   55.15  57.00-150.00  226
 32  ω     75.00 139.00   0.50    0.35    --   55.15  77.00  30.00  128
 33  ω      6.00  37.00   0.50    0.35    --   55.15  92.00-123.65   62
 34  ω     81.00 112.00   0.50    0.35    --   55.15  77.00  90.00   62
 35  ω      5.00  38.00   0.50    0.35    --   55.15  92.00 -68.91   66
 36  ω    -26.00  18.00   0.50    0.35    --   55.15 -70.00 179.00   88
 37  ω     12.00  76.00   0.50    0.35    --   55.15  77.00  90.00  128
 38  ω    107.00 133.00   0.50    0.70    --  110.30  77.00  30.00   52
 39  ω     67.00  94.00   0.50    0.70    --  110.30  77.00  30.00   54
 40  ω     26.00 107.00   0.50    0.70    --  110.30-111.00  30.00  162
 41  ω    148.00 173.00   0.50    0.70    --  110.30  77.00-150.00   50
 42  ω    108.00 141.00   0.50    0.70    --  110.30  77.00-150.00   66
 43  ω     20.00 106.00   0.50    0.70    --  110.30 -91.00 150.00  172
 44  ω     67.00 100.00   0.50    0.70    --  110.30  77.00-150.00   66
 45  ω    108.00 175.00   0.50    0.70    --  110.30  77.00 150.00  134
 46  ω     67.00  95.00   0.50    0.70    --  110.30  77.00 150.00   56
 47  ω     98.00 140.00   0.50    0.70    --  110.30  77.00 120.00   84
 48  ω     67.00  93.00   0.50    0.70    --  110.30  77.00 120.00   52
 49  ω    105.00 133.00   0.50    0.70    --  110.30  77.00 -90.00   56
 50  ω     67.00 100.00   0.50    0.70    --  110.30  77.00 -90.00   66
 51  ω     33.00  97.00   0.50    0.70    --  110.30 -91.00  30.00  128
 52  ω     81.00 107.00   0.50    0.70    --  110.30-111.00 -60.00   52
 53  ω    153.00 178.00   0.50    0.70    --  110.30  77.00-180.00   50
 54  ω     26.00  60.00   0.50    0.70    --  110.30-111.00 -60.00   68
 55  ω    116.00 142.00   0.50    0.70    --  110.30  77.00  60.00   52
 56  ω     74.00 170.00   0.50    0.70    --  110.30  63.00 -60.00  192
 57  ω    103.00 175.00   0.50    0.70    --  110.30  77.00   0.00  144
 58  ω     67.00  93.00   0.50    0.70    --  110.30  77.00  60.00   52
 59  ω    106.00 141.00   0.50    0.70    --  110.30  77.00-180.00   70
 60  ω     66.00 136.00   0.50    0.70    --  110.30 178.00-180.00  140
 61  ω     74.00 177.00   0.50    0.70    --  110.30  63.00-150.00  206
 62  ω     67.00  96.00   0.50    0.70    --  110.30  77.00   0.00   58
 63  ω     67.00 127.00   0.50    0.70    --  110.30  77.00-120.00  120
 64  ω     67.00 110.00   0.50    0.70    --  110.30  77.00 -30.00   86
 65  ω    128.00 154.00   0.50    0.70    --  110.30  77.00  90.00   52
 66  ω    111.00 137.00   0.50    0.70    --  110.30  63.00-120.00   52
 67  ω     74.00 115.00   0.50    0.70    --  110.30  63.00-180.00   82
 68  ω    133.00 176.00   0.50    0.70    --  110.30  63.00-180.00   86
 69  ω     74.00 153.00   0.50    0.70    --  110.30  63.00 -90.00  158
 70  ω     74.00 149.00   0.50    0.70    --  110.30  63.00  60.00  150
 71  ω     67.00 101.00   0.50    0.70    --  110.30  77.00  90.00   68
 72  ω     68.00  94.00   0.50    0.70    --  110.30  77.00-180.00   52
 73  ω     75.00 137.00   0.50    0.70    --  110.30  63.00 150.00  124
 74  ω    127.00 172.00   0.50    0.70    --  110.30  63.00 120.00   90
 75  ω     74.00 111.00   0.50    0.70    --  110.30  63.00 120.00   74
 76  ω     68.00  94.00   0.50    0.70    --  110.30-111.00 -30.00   52
 77  ω     31.00  61.00   0.50    0.70    --  110.30-111.00 -30.00   60
 78  ω     74.00 106.00   0.50    0.70    --  110.30  63.00-120.00   64
 79  ω    146.00 174.00   0.50    0.70    --  110.30  63.00   0.00   56
 80  ω     74.00 113.00   0.50    0.70    --  110.30  63.00  30.00   78
 81  ω    128.00 154.00   0.50    0.70    --  110.30  63.00  30.00   52
 82  ω     74.00 140.00   0.50    0.70    --  110.30  63.00   0.00  132
 83  ω     30.00 108.00   0.50    0.70    --  110.30-111.00 150.00  156
 84  ω     75.00 178.00   0.50    0.70    --  110.30  63.00  90.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042673000
_diffrn_orient_matrix_UB_12      -0.1307743000
_diffrn_orient_matrix_UB_13      -0.0391274000
_diffrn_orient_matrix_UB_21      -0.0911667000
_diffrn_orient_matrix_UB_22      0.0536914000
_diffrn_orient_matrix_UB_23      -0.0870119000
_diffrn_orient_matrix_UB_31      0.1237662000
_diffrn_orient_matrix_UB_32      0.0137754000
_diffrn_orient_matrix_UB_33      -0.0745798000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4263
_reflns_number_total             5079
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_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     434
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H18 of C18, H26 of C26, H5 of C5, H1 of C1, H31 of C31,
  H14 of C14, H8 of C8, H12 of C12, H29 of C29, H22 of C22
 At 1.5 times of:
  All C(H,H,H) groups, H17 of C17, H15 of C15
2. Others
 Fixed Sof: F9(0.77) H17(0.77) H15(0.23) F8(0.23)
 Fixed X: H17(0.910707) H15(0.693192)
 Fixed Y: H17(0.469314) H15(0.273005)
 Fixed Z: H17(0.619079) H15(0.817206)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C8(H8), C12(H12), C5(H5), C14(H14), C26(H26), C18(H18), C1(H1)
3.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
F7 F 0.33624(9) 0.46012(9) 0.59066(8) 0.0321(2) Uani 1 1 d . . . . .
F5 F 0.20821(9) 0.68076(10) 0.57181(9) 0.0383(3) Uani 1 1 d . . . . .
F6 F 0.53638(9) 0.79691(8) 0.66571(8) 0.0335(2) Uani 1 1 d . . . . .
F11 F 1.27811(9) -0.10955(10) 0.95933(8) 0.0352(2) Uani 1 1 d . . . . .
F10 F 1.47462(9) 0.14450(9) 0.71033(8) 0.0346(2) Uani 1 1 d . . . . .
F4 F 0.26551(10) 0.80355(9) 0.67848(8) 0.0356(2) Uani 1 1 d . . . . .
F2 F 0.07284(10) 1.25215(9) 0.40668(8) 0.0383(2) Uani 1 1 d . . . . .
F3 F -0.00427(9) 1.04444(10) 0.34542(8) 0.0363(2) Uani 1 1 d . . . . .
F1 F 0.28198(10) 1.23453(9) 0.52434(8) 0.0373(2) Uani 1 1 d . . . . .
O1 O 0.35704(11) 0.79928(10) 0.51225(9) 0.0279(2) Uani 1 1 d . . . . .
O2 O 1.85913(11) -0.10184(11) 0.86312(11) 0.0345(3) Uani 1 1 d . . . . .
O3 O 1.78127(11) -0.28795(11) 0.86805(10) 0.0309(3) Uani 1 1 d . . . . .
F9 F 0.65789(11) 0.26770(11) 0.83318(9) 0.0303(3) Uani 0.77 1 d . . P A 1
C22 C 1.51219(15) -0.13955(15) 0.93160(12) 0.0266(3) Uani 1 1 d . . . . .
H22 H 1.520051 -0.206192 0.981947 0.032 Uiso 1 1 calc R U . . .
C24 C 1.37007(15) 0.02048(14) 0.83360(12) 0.0248(3) Uani 1 1 d . . . . .
C8 C 0.54824(15) 0.42505(15) 0.65288(12) 0.0256(3) Uani 1 1 d . . . . .
H8 H 0.549841 0.338750 0.650973 0.031 Uiso 1 1 calc R U . . .
C27 C 1.62537(15) -0.10236(15) 0.88001(12) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.53973(16) 0.67479(14) 0.66055(13) 0.0270(3) Uani 1 1 d . . . . .
C12 C 0.65260(16) 0.59688(15) 0.68862(13) 0.0284(3) Uani 1 1 d . . . . .
H12 H 0.726271 0.628838 0.710135 0.034 Uiso 1 1 calc R U . . .
C10 C 0.42935(15) 0.63425(14) 0.62706(12) 0.0253(3) Uani 1 1 d . . . . .
C17 C 0.90507(16) 0.40281(16) 0.66839(14) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.910707 0.469314 0.619079 0.047 Uiso 0.77 1 d . U P B 1
C16 C 0.78008(15) 0.38533(14) 0.71335(12) 0.0259(3) Uani 1 1 d . . . . .
C5 C 0.31785(15) 1.01723(15) 0.52290(13) 0.0283(3) Uani 1 1 d . . . . .
H5 H 0.391920 1.010807 0.564293 0.034 Uiso 1 1 calc R U . . .
C9 C 0.43784(15) 0.50763(15) 0.62384(12) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.10195(15) 1.03466(16) 0.40263(12) 0.0284(3) Uani 1 1 d . . . . .
C6 C 0.27780(15) 0.91372(15) 0.48954(12) 0.0256(3) Uani 1 1 d . . . . .
C21 C 1.24160(15) 0.08731(15) 0.81132(12) 0.0263(3) Uani 1 1 d . . . . .
C14 C 0.89067(15) 0.20693(15) 0.81198(12) 0.0266(3) Uani 1 1 d . . . . .
H14 H 0.884443 0.140033 0.860834 0.032 Uiso 1 1 calc R U . . .
C25 C 1.48708(15) 0.05184(14) 0.78400(12) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.65690(15) 0.47037(14) 0.68494(12) 0.0257(3) Uani 1 1 d . . . . .
C20 C 1.13662(15) 0.14806(15) 0.79155(13) 0.0277(3) Uani 1 1 d . . . . .
C29 C 1.76177(15) -0.16847(15) 0.90743(13) 0.0264(3) Uani 1 1 d . . . . .
H29 H 1.764851 -0.174194 0.985564 0.032 Uiso 1 1 calc R U . . .
C31 C 2.02251(15) -0.29244(16) 0.85621(13) 0.0295(3) Uani 1 1 d . . . . .
H31 H 2.030709 -0.291697 0.777631 0.035 Uiso 1 1 calc R U . . .
C3 C 0.13941(16) 1.14044(15) 0.43360(13) 0.0298(3) Uani 1 1 d . . . . .
C23 C 1.38843(15) -0.07699(15) 0.90759(13) 0.0266(3) Uani 1 1 d . . . . .
C26 C 1.61307(15) -0.00627(15) 0.80574(13) 0.0270(3) Uani 1 1 d . . . . .
H26 H 1.690018 0.019115 0.770434 0.032 Uiso 1 1 calc R U . . .
C15 C 0.77716(15) 0.28651(15) 0.78511(12) 0.0264(3) Uani 1 1 d . . . . .
H15 H 0.693192 0.273005 0.817206 0.040 Uiso 0.23 1 d . U P C 2
C18 C 1.02148(16) 0.32563(16) 0.69376(14) 0.0312(4) Uani 1 1 d . . . . .
H18 H 1.105416 0.339879 0.662239 0.037 Uiso 1 1 calc R U . . .
C19 C 1.01496(15) 0.22682(15) 0.76582(13) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.16992(15) 0.91872(15) 0.42933(12) 0.0271(3) Uani 1 1 d . . . . .
H1 H 0.143864 0.845893 0.407424 0.033 Uiso 1 1 calc R U . . .
C30 C 1.90728(16) -0.35759(16) 0.89615(15) 0.0346(4) Uani 1 1 d . . . . .
H30A H 1.920787 -0.440242 0.865820 0.042 Uiso 1 1 calc R U . . .
H30B H 1.905776 -0.368731 0.973576 0.042 Uiso 1 1 calc R U . . .
C32 C 2.15473(16) -0.35828(17) 0.89623(14) 0.0326(4) Uani 1 1 d . . . . .
H32A H 2.223428 -0.305685 0.878857 0.039 Uiso 1 1 calc R U . . .
H32B H 2.143260 -0.367803 0.973750 0.039 Uiso 1 1 calc R U . . .
C4 C 0.24720(16) 1.13062(15) 0.49443(13) 0.0297(3) Uani 1 1 d . . . . .
C7 C 0.31321(15) 0.72992(15) 0.59623(13) 0.0278(3) Uani 1 1 d . . . . .
C33 C 2.20507(17) -0.48478(17) 0.85077(14) 0.0365(4) Uani 1 1 d . . . . .
H33A H 2.216912 -0.475936 0.773219 0.044 Uiso 1 1 calc R U . . .
H33B H 2.137308 -0.538235 0.868623 0.044 Uiso 1 1 calc R U . . .
C28 C 1.98964(16) -0.16037(16) 0.89161(16) 0.0354(4) Uani 1 1 d . . . . .
H28A H 1.992545 -0.159521 0.968817 0.042 Uiso 1 1 calc R U . . .
H28B H 2.057554 -0.113346 0.858737 0.042 Uiso 1 1 calc R U . . .
C34 C 2.33760(19) -0.5465(2) 0.89255(17) 0.0470(5) Uani 1 1 d . . . . .
H34A H 2.367013 -0.626682 0.860394 0.070 Uiso 1 1 calc R U . . .
H34B H 2.325512 -0.558433 0.969057 0.070 Uiso 1 1 calc R U . . .
H34C H 2.405080 -0.494019 0.874950 0.070 Uiso 1 1 calc R U . . .
F8 F 0.9207(5) 0.4892(5) 0.5929(4) 0.0479(12) Uani 0.23 1 d . . P D 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
F7 C9 1.3476(17) . ?
F5 C7 1.3477(19) . ?
F6 C11 1.3452(18) . ?
F11 C23 1.3507(18) . ?
F10 C25 1.3518(18) . ?
F4 C7 1.3625(19) . ?
F2 C3 1.3427(18) . ?
F3 C2 1.3448(18) . ?
F1 C4 1.3385(19) . ?
O1 C6 1.4063(18) . ?
O1 C7 1.376(2) . ?
O2 C29 1.402(2) . ?
O2 C28 1.4433(17) . ?
O3 C29 1.408(2) . ?
O3 C30 1.4421(18) . ?
F9 C15 1.360(2) . ?
C22 H22 0.9500 . ?
C22 C27 1.395(2) . ?
C22 C23 1.381(2) . ?
C24 C21 1.431(2) . ?
C24 C25 1.393(2) . ?
C24 C23 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(2) . ?
C8 C13 1.392(2) . ?
C27 C29 1.5153(19) . ?
C27 C26 1.384(2) . ?
C11 C12 1.374(2) . ?
C11 C10 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C10 C9 1.385(2) . ?
C10 C7 1.508(2) . ?
C17 H17 0.9496(17) . ?
C17 C16 1.394(2) . ?
C17 C18 1.388(2) . ?
C17 F8 1.341(5) . ?
C16 C13 1.4914(19) . ?
C16 C15 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(2) . ?
C5 C4 1.379(2) . ?
C2 C3 1.374(2) . ?
C2 C1 1.385(2) . ?
C6 C1 1.388(2) . ?
C21 C20 1.200(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C14 C19 1.401(2) . ?
C25 C26 1.377(2) . ?
C20 C19 1.438(2) . ?
C29 H29 1.0000 . ?
C31 H31 1.0000 . ?
C31 C30 1.522(2) . ?
C31 C32 1.533(2) . ?
C31 C28 1.518(2) . ?
C3 C4 1.387(2) . ?
C26 H26 0.9500 . ?
C15 H15 0.9504(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(2) . ?
C1 H1 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.524(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C7 O1 C6 117.44(12) . . ?
C29 O2 C28 110.23(13) . . ?
C29 O3 C30 110.46(12) . . ?
C27 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C23 C22 C27 118.28(15) . . ?
C25 C24 C21 121.49(15) . . ?
C25 C24 C23 115.11(13) . . ?
C23 C24 C21 123.37(15) . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C13 119.01(15) . . ?
C13 C8 H8 120.5 . . ?
C22 C27 C29 118.77(15) . . ?
C26 C27 C22 120.51(14) . . ?
C26 C27 C29 120.72(14) . . ?
F6 C11 C12 118.06(14) . . ?
F6 C11 C10 118.37(13) . . ?
C12 C11 C10 123.57(15) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.72(14) . . ?
C13 C12 H12 120.6 . . ?
C11 C10 C7 118.08(14) . . ?
C9 C10 C11 115.95(14) . . ?
C9 C10 C7 125.96(14) . . ?
C16 C17 H17 119.11(16) . . ?
C18 C17 H17 119.10(16) . . ?
C18 C17 C16 121.79(16) . . ?
F8 C17 C16 122.7(2) . . ?
F8 C17 C18 115.4(2) . . ?
C17 C16 C13 120.49(14) . . ?
C15 C16 C17 116.89(14) . . ?
C15 C16 C13 122.62(14) . . ?
C6 C5 H5 121.0 . . ?
C6 C5 C4 117.94(15) . . ?
C4 C5 H5 121.0 . . ?
F7 C9 C8 117.18(14) . . ?
F7 C9 C10 120.00(13) . . ?
C8 C9 C10 122.82(14) . . ?
F3 C2 C3 118.85(14) . . ?
F3 C2 C1 119.32(15) . . ?
C3 C2 C1 121.83(15) . . ?
C5 C6 O1 117.20(14) . . ?
C5 C6 C1 122.99(15) . . ?
C1 C6 O1 119.65(15) . . ?
C20 C21 C24 176.96(18) . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C19 118.76(15) . . ?
C19 C14 H14 120.6 . . ?
F10 C25 C24 117.40(13) . . ?
F10 C25 C26 118.89(14) . . ?
C26 C25 C24 123.71(15) . . ?
C8 C13 C16 121.08(14) . . ?
C12 C13 C8 119.91(14) . . ?
C12 C13 C16 119.00(14) . . ?
C21 C20 C19 176.57(18) . . ?
O2 C29 O3 111.46(13) . . ?
O2 C29 C27 109.14(13) . . ?
O2 C29 H29 109.4 . . ?
O3 C29 C27 107.90(12) . . ?
O3 C29 H29 109.4 . . ?
C27 C29 H29 109.4 . . ?
C30 C31 H31 108.7 . . ?
C30 C31 C32 111.46(14) . . ?
C32 C31 H31 108.7 . . ?
C28 C31 H31 108.7 . . ?
C28 C31 C30 108.10(14) . . ?
C28 C31 C32 111.02(14) . . ?
F2 C3 C2 121.10(15) . . ?
F2 C3 C4 119.90(15) . . ?
C2 C3 C4 118.99(15) . . ?
F11 C23 C22 118.88(15) . . ?
F11 C23 C24 117.44(13) . . ?
C22 C23 C24 123.67(15) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 C27 118.70(14) . . ?
C25 C26 H26 120.6 . . ?
F9 C15 C16 119.04(13) . . ?
F9 C15 C14 117.79(15) . . ?
C16 C15 H15 118.48(15) . . ?
C14 C15 C16 123.15(15) . . ?
C14 C15 H15 118.37(16) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.86(15) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C20 121.31(15) . . ?
C18 C19 C14 119.55(14) . . ?
C18 C19 C20 119.13(15) . . ?
C2 C1 C6 117.02(15) . . ?
C2 C1 H1 121.5 . . ?
C6 C1 H1 121.5 . . ?
O3 C30 C31 111.18(14) . . ?
O3 C30 H30A 109.4 . . ?
O3 C30 H30B 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.15(14) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
F1 C4 C5 120.55(15) . . ?
F1 C4 C3 118.23(15) . . ?
C5 C4 C3 121.22(16) . . ?
F5 C7 F4 104.99(13) . . ?
F5 C7 O1 110.24(13) . . ?
F5 C7 C10 113.14(13) . . ?
F4 C7 O1 110.10(13) . . ?
F4 C7 C10 110.17(13) . . ?
O1 C7 C10 108.18(13) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 112.22(16) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O2 C28 C31 111.19(13) . . ?
O2 C28 H28A 109.4 . . ?
O2 C28 H28B 109.4 . . ?
C31 C28 H28A 109.4 . . ?
C31 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
F6 C11 C12 C13 179.22(14) . . . . ?
F6 C11 C10 C9 -179.63(13) . . . . ?
F6 C11 C10 C7 1.3(2) . . . . ?
F10 C25 C26 C27 -179.00(14) . . . . ?
F2 C3 C4 F1 -0.3(2) . . . . ?
F2 C3 C4 C5 -179.70(15) . . . . ?
F3 C2 C3 F2 -0.8(2) . . . . ?
F3 C2 C3 C4 178.68(15) . . . . ?
F3 C2 C1 C6 -179.22(14) . . . . ?
O1 C6 C1 C2 -175.08(13) . . . . ?
C22 C27 C29 O2 -168.34(14) . . . . ?
C22 C27 C29 O3 70.39(18) . . . . ?
C22 C27 C26 C25 0.1(2) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C27 C22 C23 F11 -177.96(14) . . . . ?
C27 C22 C23 C24 0.8(2) . . . . ?
C11 C12 C13 C8 0.2(2) . . . . ?
C11 C12 C13 C16 178.85(15) . . . . ?
C11 C10 C9 F7 -178.92(14) . . . . ?
C11 C10 C9 C8 0.6(2) . . . . ?
C11 C10 C7 F5 -175.81(14) . . . . ?
C11 C10 C7 F4 -58.63(19) . . . . ?
C11 C10 C7 O1 61.77(18) . . . . ?
C12 C11 C10 C9 0.5(2) . . . . ?
C12 C11 C10 C7 -178.62(15) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C17 C16 C13 C8 128.73(17) . . . . ?
C17 C16 C13 C12 -49.9(2) . . . . ?
C17 C16 C15 F9 178.24(15) . . . . ?
C17 C16 C15 C14 -0.4(2) . . . . ?
C17 C18 C19 C14 -0.2(2) . . . . ?
C17 C18 C19 C20 -179.74(15) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C5 C6 C1 C2 0.3(2) . . . . ?
C9 C8 C13 C12 0.8(2) . . . . ?
C9 C8 C13 C16 -177.80(15) . . . . ?
C9 C10 C7 F5 5.2(2) . . . . ?
C9 C10 C7 F4 122.35(16) . . . . ?
C9 C10 C7 O1 -117.25(17) . . . . ?
C2 C3 C4 F1 -179.70(14) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C6 O1 C7 F5 73.32(17) . . . . ?
C6 O1 C7 F4 -42.06(18) . . . . ?
C6 O1 C7 C10 -162.50(13) . . . . ?
C6 C5 C4 F1 -179.75(14) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C21 C24 C25 F10 -2.9(2) . . . . ?
C21 C24 C25 C26 177.29(15) . . . . ?
C21 C24 C23 F11 0.7(2) . . . . ?
C21 C24 C23 C22 -178.09(15) . . . . ?
C25 C24 C23 F11 178.81(14) . . . . ?
C25 C24 C23 C22 0.0(2) . . . . ?
C13 C8 C9 F7 178.29(14) . . . . ?
C13 C8 C9 C10 -1.2(2) . . . . ?
C13 C16 C15 F9 -1.4(2) . . . . ?
C13 C16 C15 C14 179.91(15) . . . . ?
C29 O2 C28 C31 58.00(19) . . . . ?
C29 O3 C30 C31 -57.13(19) . . . . ?
C29 C27 C26 C25 -179.43(14) . . . . ?
C31 C32 C33 C34 179.69(15) . . . . ?
C3 C2 C1 C6 0.3(2) . . . . ?
C23 C22 C27 C29 178.67(14) . . . . ?
C23 C22 C27 C26 -0.9(2) . . . . ?
C23 C24 C25 F10 178.95(13) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C26 C27 C29 O2 11.2(2) . . . . ?
C26 C27 C29 O3 -110.07(17) . . . . ?
C15 C16 C13 C8 -51.6(2) . . . . ?
C15 C16 C13 C12 129.75(17) . . . . ?
C15 C14 C19 C20 179.28(15) . . . . ?
C15 C14 C19 C18 -0.3(2) . . . . ?
C18 C17 C16 C13 179.62(16) . . . . ?
C18 C17 C16 C15 0.0(2) . . . . ?
C19 C14 C15 F9 -178.09(14) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C1 C2 C3 F2 179.71(14) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C30 O3 C29 O2 62.90(16) . . . . ?
C30 O3 C29 C27 -177.29(13) . . . . ?
C30 C31 C32 C33 68.0(2) . . . . ?
C30 C31 C28 O2 -51.73(19) . . . . ?
C32 C31 C30 O3 173.60(13) . . . . ?
C32 C31 C28 O2 -174.26(14) . . . . ?
C4 C5 C6 O1 175.19(14) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C7 O1 C6 C5 100.75(17) . . . . ?
C7 O1 C6 C1 -83.65(18) . . . . ?
C7 C10 C9 F7 0.1(2) . . . . ?
C7 C10 C9 C8 179.63(15) . . . . ?
C28 O2 C29 O3 -63.19(17) . . . . ?
C28 O2 C29 C27 177.74(13) . . . . ?
C28 C31 C30 O3 51.34(19) . . . . ?
C28 C31 C32 C33 -171.40(15) . . . . ?
F8 C17 C16 C13 -5.1(4) . . . . ?
F8 C17 C16 C15 175.2(3) . . . . ?
F8 C17 C18 C19 -175.3(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7781_proces1
_database_code_depnum_ccdc_archive 'CCDC 2517654'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424ae for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18 F10 O3'
_chemical_formula_sum            'C32 H18 F10 O3'
_chemical_formula_weight         640.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 O3 F10 H18'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7365(4)
_cell_length_b                   10.0238(3)
_cell_length_c                   14.1978(4)
_cell_angle_alpha                81.899(3)
_cell_angle_beta                 86.722(3)
_cell_angle_gamma                74.851(3)
_cell_volume                     1323.86(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    125.00(10)
_cell_measurement_theta_max      77.5520
_cell_measurement_theta_min      3.1410
_cell_oxdiff_angle_alpha         81.864(3)
_cell_oxdiff_angle_beta          86.746(3)
_cell_oxdiff_angle_gamma         74.882(3)
_cell_oxdiff_length_a            9.7379(4)
_cell_oxdiff_length_b            10.0209(4)
_cell_oxdiff_length_c            14.1962(4)
_cell_oxdiff_measurement_reflns_used 8860
_cell_oxdiff_volume              1323.60(9)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 2 0.1658
-5 0 5 0.0276
5 0 -5 0.0161
-2 -6 -3 0.1854
2 0 9 0.0262
-1 3 8 0.0915
5 5 -2 0.1271
2 0 9 0.0318
-2 0 -9 0.0010

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3020 6.4872 1.7203 -0.2038 -0.8527 -0.4810
-4.9753 -0.0714 5.1491 0.0999 0.4138 -0.9049
4.9135 -0.1648 -5.1967 -0.0922 -0.3815 0.9197
-1.8768 -6.4288 -2.6354 0.0706 0.8857 0.4589
2.0254 0.2802 8.7477 0.9472 -0.1476 -0.2846
-1.0103 3.0000 7.9957 0.4495 -0.2373 -0.8400
5.0059 4.9984 -1.9918 -0.1568 -0.9793 0.3140
1.9898 0.0021 9.0033 0.9881 -0.1110 -0.2807
-1.9898 -0.0021 -9.0033 -0.9881 0.1110 0.2807

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25075
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.944
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      125.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  -9.00   0.50    0.80    --  -19.49  78.00  65.00  108
  2  ω    -15.00  10.00   0.50    0.80    --   19.49  78.00  65.00   50
  3  ω    -21.00  26.00   0.50    0.80    --   19.49 -78.00 -59.00   94
  4  ω     30.00 112.00   0.50    3.00    --   70.62 -78.00 -59.00  164
  5  ω     48.00 102.00   0.50    6.40    --  121.75 -78.00 -59.00  108
  6  ω    123.00 159.00   0.50    6.40    --  121.75  78.00  65.00   72
  7  ω    118.00 159.00   0.50    6.40    --  121.75 -78.00 -59.00   82
  8  ω    -15.00  60.00   0.50    0.80    --  -19.49  57.00 150.00  150
  9  ω   -103.00 -23.00   0.50    0.80    --  -19.49 -77.00  60.00  160
 10  ω     -7.00  43.00   0.50    0.80    --  -19.49  78.00  65.00  100
 11  ω    -50.00 -18.00   0.50    0.80    --  -19.49  57.00 150.00   64
 12  ω    -22.00  15.00   0.50    0.80    --  -19.49 -77.00  60.00   74
 13  ω     67.00 101.00   0.50    0.80    --   19.49 178.00   0.00   68
 14  ω    -15.00  20.00   0.50    0.80    --   26.00 100.00 164.39   70
 15  ω    -12.00  14.00   0.50    0.80    --   42.00 100.00-119.36   52
 16  ω     -8.00  17.00   0.50    3.00    --   46.00 100.00 -91.03   50
 17  ω     -1.00  27.00   0.50    3.00    --   50.00  98.00-177.59   56
 18  ω      2.00  27.00   0.50    3.00    --   54.00  97.00  -7.97   50
 19  ω      8.00  33.00   0.50    3.00    --   58.00  93.00  34.28   50
 20  ω     12.00  37.00   0.50    3.00    --   62.00  92.00 -76.83   50
 21  ω     13.00  38.00   0.50    3.00    --   62.00  90.00  98.08   50
 22  ω     16.00  43.00   0.50    3.00    --   62.00  90.00-132.99   54
 23  ω     14.00  39.00   0.50    3.00    --   62.00  89.00  -6.23   50
 24  ω     18.00  43.00   0.50    3.00    --   66.00  90.00  50.49   50
 25  ω     17.00  42.00   0.50    3.00    --   66.00  90.00 170.60   50
 26  ω    109.00 151.00   0.50    3.00    --   70.62 125.00 150.00   84
 27  ω     38.00 101.00   0.50    3.00    --   70.62-125.00 -30.00  126
 28  ω     28.00 153.00   0.50    3.00    --   70.62  77.00 -30.00  250
 29  ω    115.00 154.00   0.50    3.00    --   70.62 125.00 -90.00   78
 30  ω     38.00  67.00   0.50    3.00    --   70.62  77.00 -90.00   58
 31  ω    103.00 151.00   0.50    3.00    --   70.62  77.00  90.00   96
 32  ω     72.00 134.00   0.50    3.00    --   70.62  77.00  30.00  124
 33  ω     72.00 155.00   0.50    3.00    --   70.62  77.00   0.00  166
 34  ω     42.00 111.00   0.50    3.00    --   70.62-125.00 -90.00  138
 35  ω     36.00  72.00   0.50    3.00    --   70.62  61.00-120.00   72
 36  ω     78.00 150.00   0.50    3.00    --   70.62  77.00-150.00  144
 37  ω     36.00  61.00   0.50    3.00    --   70.62  77.00   0.00   50
 38  ω     30.00  56.00   0.50    3.00    --   70.62  77.00-150.00   52
 39  ω     81.00 156.00   0.50    3.00    --   70.62  77.00 -90.00  150
 40  ω     30.00  68.00   0.50    3.00    --   70.62  77.00  30.00   76
 41  ω     29.00  98.00   0.50    3.00    --   70.62  77.00  90.00  138
 42  ω     30.00 150.00   0.50    3.00    --   70.62  77.00 150.00  240
 43  ω     82.00 149.00   0.50    3.00    --   70.62  61.00-120.00  134
 44  ω     30.00 104.00   0.50    3.00    --   70.62  77.00 120.00  148
 45  ω    110.00 153.00   0.50    3.00    --   70.62  77.00 120.00   86
 46  ω     96.00 150.00   0.50    3.00    --   70.62 125.00-120.00  108
 47  ω    102.00 148.00   0.50    3.00    --   70.62  78.00  65.00   92
 48  ω    105.00 132.00   0.50    3.00    --   74.00  76.00-112.57   54
 49  ω     31.00 102.00   0.50    3.00    --   74.00  76.00-112.57  142
 50  ω     79.00 140.00   0.50    6.40    --  121.75  77.00  90.00  122
 51  ω     79.00 177.00   0.50    6.40    --  121.75  77.00-120.00  196
 52  ω     85.00 163.00   0.50    6.40    --  121.75  63.00  90.00  156
 53  ω     79.00 104.00   0.50    6.40    --  121.75  77.00 -90.00   50
 54  ω     61.00 105.00   0.50    6.40    --  121.75 -91.00   0.00   88
 55  ω    147.00 178.00   0.50    6.40    --  121.75  77.00  30.00   62
 56  ω     41.00  67.00   0.50    6.40    --  121.75-111.00-150.00   52
 57  ω     85.00 118.00   0.50    6.40    --  121.75  63.00 150.00   66
 58  ω     85.00 143.00   0.50    6.40    --  121.75  63.00  60.00  116
 59  ω     80.00 150.00   0.50    6.40    --  121.75  77.00  60.00  140
 60  ω     79.00 138.00   0.50    6.40    --  121.75  77.00  30.00  118
 61  ω    136.00 177.00   0.50    6.40    --  121.75  63.00 150.00   82
 62  ω     55.00 103.00   0.50    6.40    --  121.75 -91.00  60.00   96
 63  ω     79.00 115.00   0.50    6.40    --  121.75  77.00-150.00   72
 64  ω     38.00 105.00   0.50    6.40    --  121.75 -91.00 -60.00  134
 65  ω     79.00 138.00   0.50    6.40    --  121.75  77.00 -60.00  118
 66  ω    111.00 146.00   0.50    6.40    --  121.75  77.00 -90.00   70
 67  ω     85.00 114.00   0.50    6.40    --  121.75  63.00  30.00   58
 68  ω    132.00 157.00   0.50    6.40    --  121.75  63.00  30.00   50
 69  ω     85.00 110.00   0.50    6.40    --  121.75  63.00 120.00   50
 70  ω     37.00  62.00   0.50    6.40    --  121.75-111.00-180.00   50
 71  ω     35.00 108.00   0.50    6.40    --  121.75-111.00 120.00  146
 72  ω    110.00 149.00   0.50    6.40    --  121.75  77.00 -30.00   78
 73  ω     79.00 105.00   0.50    6.40    --  121.75  77.00 -30.00   52
 74  ω    125.00 173.00   0.50    6.40    --  121.75  77.00 120.00   96
 75  ω     79.00 117.00   0.50    6.40    --  121.75  77.00 120.00   76
 76  ω     85.00 174.00   0.50    6.40    --  121.75  63.00 -90.00  178
 77  ω    138.00 168.00   0.50    6.40    --  121.75  63.00   0.00   60
 78  ω    136.00 171.00   0.50    6.40    --  121.75 -38.00 -90.00   70
 79  ω    111.00 174.00   0.50    6.40    --  121.75  77.00   0.00  126
 80  ω    137.00 173.00   0.50    6.40    --  121.75  77.00 150.00   72
 81  ω     35.00 128.00   0.50    6.40    --  121.75 -38.00 -90.00  186
 82  ω     74.00 158.00   0.50    6.40    --  121.75 -63.00  60.00  168
 83  ω     80.00 106.00   0.50    6.40    --  121.75  77.00   0.00   52
 84  ω     45.00  70.00   0.50    6.40    --  121.75 -63.00  60.00   50
 85  ω    129.00 165.00   0.50    6.40    --  121.75  63.00 -60.00   72
 86  ω     80.00 130.00   0.50    6.40    --  121.75  77.00 150.00  100
 87  ω     85.00 111.00   0.50    6.40    --  121.75  63.00 -60.00   52
 88  ω     86.00 149.00   0.50    6.40    --  121.75  63.00-150.00  126
 89  ω     85.00 130.00   0.50    6.40    --  121.75  63.00 -30.00   90
 90  ω     85.00 150.00   0.50    6.40    --  121.75  63.00-120.00  130
 91  ω     35.00 108.00   0.50    6.40    --  121.75-111.00 -60.00  146
 92  ω     42.00  76.00   0.50    6.40    --  121.75 -91.00-120.00   68
 93  ω    132.00 158.00   0.50    6.40    --  121.75  63.00-180.00   52
 94  ω     85.00 115.00   0.50    6.40    --  121.75  63.00-180.00   60
 95  ω     79.00 175.00   0.50    6.40    --  121.75  77.00-180.00  192
 96  ω    123.00 149.00   0.50    6.40    --  121.75  63.00 120.00   52
 97  ω     80.00 108.00   0.50    6.40    --  121.75-111.00-180.00   56
 98  ω     33.00 100.00   0.50    6.40    --  121.75 -91.00-150.00  134
 99  ω     70.00 108.00   0.50    6.40    --  121.75-111.00-150.00   76
100  ω     85.00 118.00   0.50    6.40    --  121.75  63.00   0.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4471
_reflns_number_total             5567
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+0.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F9(0.93) H17(0.93) H15(0.07) F8(0.07)
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
F11 F 0.39799(11) -0.08060(11) 0.53050(8) 0.0391(3) Uani 1 1 d . . . . .
F6 F 0.64517(13) 0.92173(11) 0.73241(8) 0.0437(3) Uani 1 1 d . . . . .
F2 F 0.82743(13) 1.24652(12) 1.19559(8) 0.0445(3) Uani 1 1 d . . . . .
F3 F 0.71355(13) 1.03395(12) 1.26655(8) 0.0433(3) Uani 1 1 d . . . . .
F10 F 0.00955(13) 0.26940(10) 0.40156(9) 0.0427(3) Uani 1 1 d . . . . .
F9 F 0.59449(14) 0.30304(12) 0.79937(9) 0.0437(3) Uani 0.93 1 d . . P A 1
F1 F 0.85998(15) 1.30838(12) 1.00605(9) 0.0490(3) Uani 1 1 d . . . . .
F5 F 0.81970(13) 0.75555(12) 0.99277(9) 0.0488(3) Uani 1 1 d . . . . .
F4 F 0.83890(13) 0.88494(14) 0.86215(9) 0.0508(3) Uani 1 1 d . . . . .
O2 O 0.04089(14) -0.16448(12) 0.24381(9) 0.0338(3) Uani 1 1 d . . . . .
F7 F 0.65293(15) 0.59667(13) 1.00622(8) 0.0507(3) Uani 1 1 d . . . . .
O3 O 0.15395(14) -0.33802(12) 0.36187(9) 0.0364(3) Uani 1 1 d . . . . .
O1 O 0.64571(13) 0.94782(13) 0.95489(9) 0.0356(3) Uani 1 1 d . . . . .
C20 C 0.29921(19) 0.27603(17) 0.55056(13) 0.0324(4) Uani 1 1 d . . . . .
C27 C 0.11612(19) -0.09963(17) 0.38292(12) 0.0304(3) Uani 1 1 d . . . . .
C22 C 0.23816(19) -0.14065(17) 0.43712(13) 0.0313(3) Uani 1 1 d . . . . .
H22 H 0.295(2) -0.234(2) 0.4445(15) 0.035(5) Uiso 1 1 d . . . . .
C21 C 0.25538(19) 0.19870(18) 0.51069(13) 0.0323(4) Uani 1 1 d . . . . .
C13 C 0.53365(19) 0.60139(18) 0.76941(13) 0.0318(4) Uani 1 1 d . . . . .
C23 C 0.28019(19) -0.04115(18) 0.47715(12) 0.0309(3) Uani 1 1 d . . . . .
C16 C 0.46961(19) 0.51791(17) 0.71423(13) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.56304(19) 0.72438(18) 0.72482(13) 0.0324(4) Uani 1 1 d . . . . .
H12 H 0.540(2) 0.763(2) 0.6595(17) 0.040(6) Uiso 1 1 d . . . . .
C24 C 0.20726(19) 0.09982(17) 0.46674(12) 0.0313(4) Uani 1 1 d . . . . .
C6 C 0.69913(19) 1.02182(18) 1.01507(13) 0.0333(4) Uani 1 1 d . . . . .
C19 C 0.35551(19) 0.35935(18) 0.60478(13) 0.0319(4) Uani 1 1 d . . . . .
C11 C 0.62454(19) 0.80033(18) 0.77584(13) 0.0335(4) Uani 1 1 d . . . . .
C25 C 0.0855(2) 0.13462(17) 0.41224(13) 0.0327(4) Uani 1 1 d . . . . .
C26 C 0.0386(2) 0.03962(18) 0.37038(13) 0.0329(4) Uani 1 1 d . . . . .
H26 H -0.040(3) 0.068(2) 0.3334(17) 0.044(6) Uiso 1 1 d . . . . .
C17 C 0.3737(2) 0.58151(18) 0.64153(13) 0.0347(4) Uani 1 1 d . . . . .
H17 H 0.346663 0.680379 0.628907 0.042 Uiso 0.93 1 calc R U P B 1
C10 C 0.66417(19) 0.75853(19) 0.87011(13) 0.0336(4) Uani 1 1 d . . . . .
C3 C 0.7863(2) 1.17164(18) 1.13637(14) 0.0359(4) Uani 1 1 d . . . . .
C29 C 0.0596(2) -0.20557(17) 0.34208(13) 0.0313(4) Uani 1 1 d . . . . .
H29 H -0.033(2) -0.207(2) 0.3707(14) 0.027(5) Uiso 1 1 d . . . . .
C15 C 0.5034(2) 0.37267(18) 0.72987(13) 0.0337(4) Uani 1 1 d . . . . .
H15 H 0.566923 0.326171 0.779469 0.040 Uiso 0.07 1 calc R U P A 2
C14 C 0.4499(2) 0.29297(18) 0.67759(14) 0.0346(4) Uani 1 1 d . . . . .
H14 H 0.471(3) 0.198(3) 0.6915(17) 0.046(6) Uiso 1 1 d . . . . .
C2 C 0.7267(2) 1.06415(19) 1.17160(13) 0.0358(4) Uani 1 1 d . . . . .
C9 C 0.6271(2) 0.6392(2) 0.91281(13) 0.0365(4) Uani 1 1 d . . . . .
C4 C 0.8028(2) 1.20225(18) 1.03931(14) 0.0373(4) Uani 1 1 d . . . . .
C7 C 0.7423(2) 0.83882(19) 0.92105(14) 0.0355(4) Uani 1 1 d . . . . .
C8 C 0.5641(2) 0.56070(19) 0.86555(13) 0.0361(4) Uani 1 1 d . . . . .
H8 H 0.545(2) 0.476(2) 0.9012(17) 0.043(6) Uiso 1 1 d . . . . .
C18 C 0.3167(2) 0.50542(18) 0.58735(14) 0.0352(4) Uani 1 1 d . . . . .
H18 H 0.250(2) 0.553(2) 0.5407(16) 0.038(6) Uiso 1 1 d . . . . .
C1 C 0.6805(2) 0.98827(19) 1.11183(14) 0.0348(4) Uani 1 1 d . . . . .
H1 H 0.637(3) 0.911(3) 1.1385(17) 0.046(6) Uiso 1 1 d . . . . .
C5 C 0.7600(2) 1.12748(19) 0.97648(14) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.775(3) 1.147(2) 0.9103(18) 0.044(6) Uiso 1 1 d . . . . .
C31 C 0.0636(2) -0.40784(19) 0.22520(14) 0.0368(4) Uani 1 1 d . . . . .
H31 H 0.154(3) -0.416(2) 0.1888(16) 0.038(6) Uiso 1 1 d . . . . .
C28 C 0.0943(2) -0.44146(19) 0.33086(14) 0.0381(4) Uani 1 1 d . . . . .
H28A H 0.003(2) -0.439(2) 0.3696(15) 0.032(5) Uiso 1 1 d . . . . .
H28B H 0.166(2) -0.531(2) 0.3451(15) 0.034(5) Uiso 1 1 d . . . . .
C30 C -0.0252(2) -0.25819(19) 0.20649(15) 0.0374(4) Uani 1 1 d . . . . .
H30A H -0.035(2) -0.228(2) 0.1379(17) 0.042(6) Uiso 1 1 d . . . . .
H30B H -0.123(3) -0.249(2) 0.2382(16) 0.037(5) Uiso 1 1 d . . . . .
C32 C -0.0133(3) -0.5076(2) 0.19284(17) 0.0459(5) Uani 1 1 d . . . . .
H32A H 0.043(3) -0.607(3) 0.209(2) 0.069(8) Uiso 1 1 d . . . . .
H32B H -0.030(3) -0.488(3) 0.1209(19) 0.053(7) Uiso 1 1 d . . . . .
H32C H -0.113(3) -0.495(3) 0.2296(18) 0.049(6) Uiso 1 1 d . . . . .
F8 F 0.310(2) 0.7160(19) 0.6325(14) 0.060(5) Uani 0.07 1 d . . P C 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
F11 C23 1.3504(19) . ?
F6 C11 1.343(2) . ?
F2 C3 1.3431(19) . ?
F3 C2 1.346(2) . ?
F10 C25 1.3520(19) . ?
F9 C15 1.353(2) . ?
F1 C4 1.343(2) . ?
F5 C7 1.350(2) . ?
F4 C7 1.352(2) . ?
O2 C29 1.406(2) . ?
O2 C30 1.440(2) . ?
F7 C9 1.351(2) . ?
O3 C29 1.404(2) . ?
O3 C28 1.442(2) . ?
O1 C6 1.4078(19) . ?
O1 C7 1.367(2) . ?
C20 C21 1.195(2) . ?
C20 C19 1.435(2) . ?
C27 C22 1.390(2) . ?
C27 C26 1.394(2) . ?
C27 C29 1.511(2) . ?
C22 H22 0.95(2) . ?
C22 C23 1.373(2) . ?
C21 C24 1.429(2) . ?
C13 C16 1.489(2) . ?
C13 C12 1.395(2) . ?
C13 C8 1.394(2) . ?
C23 C24 1.397(2) . ?
C16 C17 1.399(2) . ?
C16 C15 1.394(2) . ?
C12 H12 0.97(2) . ?
C12 C11 1.381(2) . ?
C24 C25 1.392(2) . ?
C6 C1 1.381(3) . ?
C6 C5 1.379(3) . ?
C19 C14 1.397(3) . ?
C19 C18 1.403(2) . ?
C11 C10 1.390(3) . ?
C25 C26 1.373(2) . ?
C26 H26 0.91(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C17 F8 1.320(19) . ?
C10 C9 1.387(3) . ?
C10 C7 1.515(2) . ?
C3 C2 1.375(3) . ?
C3 C4 1.378(3) . ?
C29 H29 0.97(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.374(2) . ?
C14 H14 0.92(2) . ?
C2 C1 1.380(2) . ?
C9 C8 1.377(2) . ?
C4 C5 1.388(2) . ?
C8 H8 0.98(2) . ?
C18 H18 0.94(2) . ?
C1 H1 1.00(2) . ?
C5 H5 0.94(3) . ?
C31 H31 0.98(2) . ?
C31 C28 1.520(3) . ?
C31 C30 1.518(3) . ?
C31 C32 1.527(2) . ?
C28 H28A 1.01(2) . ?
C28 H28B 0.98(2) . ?
C30 H30A 0.98(2) . ?
C30 H30B 1.01(2) . ?
C32 H32A 1.01(3) . ?
C32 H32B 1.03(3) . ?
C32 H32C 1.06(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
C29 O2 C30 108.90(14) . . ?
C29 O3 C28 109.65(14) . . ?
C7 O1 C6 116.17(13) . . ?
C21 C20 C19 175.16(19) . . ?
C22 C27 C26 120.26(15) . . ?
C22 C27 C29 120.92(15) . . ?
C26 C27 C29 118.70(16) . . ?
C27 C22 H22 121.8(13) . . ?
C23 C22 C27 118.50(16) . . ?
C23 C22 H22 119.7(13) . . ?
C20 C21 C24 176.74(19) . . ?
C12 C13 C16 119.71(16) . . ?
C8 C13 C16 121.64(16) . . ?
C8 C13 C12 118.64(16) . . ?
F11 C23 C22 118.76(15) . . ?
F11 C23 C24 117.45(14) . . ?
C22 C23 C24 123.79(16) . . ?
C17 C16 C13 121.49(15) . . ?
C15 C16 C13 122.54(16) . . ?
C15 C16 C17 115.95(15) . . ?
C13 C12 H12 124.0(13) . . ?
C11 C12 C13 119.53(17) . . ?
C11 C12 H12 116.5(13) . . ?
C23 C24 C21 121.37(16) . . ?
C25 C24 C21 123.48(16) . . ?
C25 C24 C23 115.15(15) . . ?
C1 C6 O1 117.06(17) . . ?
C5 C6 O1 119.90(17) . . ?
C5 C6 C1 122.95(16) . . ?
C14 C19 C20 118.99(16) . . ?
C14 C19 C18 119.29(16) . . ?
C18 C19 C20 121.71(16) . . ?
F6 C11 C12 118.18(17) . . ?
F6 C11 C10 118.45(15) . . ?
C12 C11 C10 123.36(17) . . ?
F10 C25 C24 117.43(15) . . ?
F10 C25 C26 118.99(16) . . ?
C26 C25 C24 123.58(16) . . ?
C27 C26 H26 120.7(15) . . ?
C25 C26 C27 118.72(17) . . ?
C25 C26 H26 120.6(15) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.31(16) . . ?
C18 C17 H17 118.8 . . ?
F8 C17 C16 121.9(8) . . ?
F8 C17 C18 114.4(8) . . ?
C11 C10 C7 121.65(17) . . ?
C9 C10 C11 115.07(16) . . ?
C9 C10 C7 123.28(17) . . ?
F2 C3 C2 120.54(17) . . ?
F2 C3 C4 120.29(17) . . ?
C2 C3 C4 119.17(16) . . ?
O2 C29 C27 108.90(14) . . ?
O2 C29 H29 107.6(12) . . ?
O3 C29 O2 112.10(14) . . ?
O3 C29 C27 109.39(14) . . ?
O3 C29 H29 109.6(12) . . ?
C27 C29 H29 109.1(12) . . ?
F9 C15 C16 119.71(15) . . ?
F9 C15 C14 116.58(15) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 C16 123.70(16) . . ?
C14 C15 H15 118.2 . . ?
C19 C14 H14 119.3(15) . . ?
C15 C14 C19 119.05(16) . . ?
C15 C14 H14 121.5(15) . . ?
F3 C2 C3 118.50(16) . . ?
F3 C2 C1 120.10(18) . . ?
C3 C2 C1 121.40(17) . . ?
F7 C9 C10 118.94(16) . . ?
F7 C9 C8 117.33(17) . . ?
C8 C9 C10 123.73(17) . . ?
F1 C4 C3 118.42(16) . . ?
F1 C4 C5 120.08(18) . . ?
C3 C4 C5 121.50(18) . . ?
F5 C7 F4 104.56(15) . . ?
F5 C7 O1 110.46(15) . . ?
F5 C7 C10 111.11(15) . . ?
F4 C7 O1 110.70(15) . . ?
F4 C7 C10 110.80(15) . . ?
O1 C7 C10 109.16(14) . . ?
C13 C8 H8 122.6(14) . . ?
C9 C8 C13 119.47(17) . . ?
C9 C8 H8 117.9(14) . . ?
C19 C18 H18 121.0(14) . . ?
C17 C18 C19 119.69(17) . . ?
C17 C18 H18 119.3(14) . . ?
C6 C1 H1 121.8(14) . . ?
C2 C1 C6 117.72(18) . . ?
C2 C1 H1 120.4(14) . . ?
C6 C5 C4 117.25(18) . . ?
C6 C5 H5 121.7(15) . . ?
C4 C5 H5 121.0(15) . . ?
C28 C31 H31 109.4(13) . . ?
C28 C31 C32 111.49(17) . . ?
C30 C31 H31 108.7(13) . . ?
C30 C31 C28 108.15(15) . . ?
C30 C31 C32 110.81(16) . . ?
C32 C31 H31 108.3(13) . . ?
O3 C28 C31 110.59(15) . . ?
O3 C28 H28A 106.3(12) . . ?
O3 C28 H28B 105.7(12) . . ?
C31 C28 H28A 110.7(12) . . ?
C31 C28 H28B 111.4(12) . . ?
H28A C28 H28B 111.9(17) . . ?
O2 C30 C31 111.26(15) . . ?
O2 C30 H30A 106.8(13) . . ?
O2 C30 H30B 108.0(12) . . ?
C31 C30 H30A 110.8(13) . . ?
C31 C30 H30B 110.0(12) . . ?
H30A C30 H30B 109.9(18) . . ?
C31 C32 H32A 110.3(17) . . ?
C31 C32 H32B 111.6(14) . . ?
C31 C32 H32C 108.4(13) . . ?
H32A C32 H32B 109(2) . . ?
H32A C32 H32C 108(2) . . ?
H32B C32 H32C 109(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
F11 C23 C24 C21 0.1(3) . . . . ?
F11 C23 C24 C25 -179.10(15) . . . . ?
F6 C11 C10 C9 174.05(17) . . . . ?
F6 C11 C10 C7 -6.0(3) . . . . ?
F2 C3 C2 F3 -1.5(3) . . . . ?
F2 C3 C2 C1 178.34(16) . . . . ?
F2 C3 C4 F1 -0.3(3) . . . . ?
F2 C3 C4 C5 -179.36(17) . . . . ?
F3 C2 C1 C6 -178.75(16) . . . . ?
F10 C25 C26 C27 -178.99(16) . . . . ?
F9 C15 C14 C19 -179.89(17) . . . . ?
F1 C4 C5 C6 -178.55(17) . . . . ?
F7 C9 C8 C13 179.19(17) . . . . ?
O1 C6 C1 C2 -177.20(16) . . . . ?
O1 C6 C5 C4 176.15(16) . . . . ?
C20 C19 C14 C15 -179.69(17) . . . . ?
C20 C19 C18 C17 179.94(18) . . . . ?
C27 C22 C23 F11 179.46(16) . . . . ?
C27 C22 C23 C24 0.1(3) . . . . ?
C22 C27 C26 C25 0.2(3) . . . . ?
C22 C27 C29 O2 -127.39(17) . . . . ?
C22 C27 C29 O3 -4.6(2) . . . . ?
C22 C23 C24 C21 179.51(17) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C21 C24 C25 F10 -0.4(3) . . . . ?
C21 C24 C25 C26 -179.62(18) . . . . ?
C13 C16 C17 C18 177.79(18) . . . . ?
C13 C16 C17 F8 -16.2(13) . . . . ?
C13 C16 C15 F9 2.0(3) . . . . ?
C13 C16 C15 C14 -177.47(18) . . . . ?
C13 C12 C11 F6 -176.79(16) . . . . ?
C13 C12 C11 C10 2.2(3) . . . . ?
C23 C24 C25 F10 178.76(16) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C16 C13 C12 C11 -178.97(16) . . . . ?
C16 C13 C8 C9 178.11(17) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C15 C14 C19 -0.4(3) . . . . ?
C12 C13 C16 C17 -33.6(3) . . . . ?
C12 C13 C16 C15 144.93(19) . . . . ?
C12 C13 C8 C9 -2.6(3) . . . . ?
C12 C11 C10 C9 -5.0(3) . . . . ?
C12 C11 C10 C7 174.92(17) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C6 O1 C7 F5 49.3(2) . . . . ?
C6 O1 C7 F4 -66.0(2) . . . . ?
C6 O1 C7 C10 171.75(15) . . . . ?
C11 C10 C9 F7 -175.53(17) . . . . ?
C11 C10 C9 C8 4.1(3) . . . . ?
C11 C10 C7 F5 -154.52(17) . . . . ?
C11 C10 C7 F4 -38.7(2) . . . . ?
C11 C10 C7 O1 83.4(2) . . . . ?
C26 C27 C22 C23 -0.3(3) . . . . ?
C26 C27 C29 O2 56.6(2) . . . . ?
C26 C27 C29 O3 179.43(16) . . . . ?
C17 C16 C15 F9 -179.48(17) . . . . ?
C17 C16 C15 C14 1.1(3) . . . . ?
C10 C9 C8 C13 -0.4(3) . . . . ?
C3 C2 C1 C6 1.5(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C29 O2 C30 C31 -58.1(2) . . . . ?
C29 O3 C28 C31 57.9(2) . . . . ?
C29 C27 C22 C23 -176.25(16) . . . . ?
C29 C27 C26 C25 176.21(16) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C15 C16 C17 F8 165.2(12) . . . . ?
C14 C19 C18 C17 0.8(3) . . . . ?
C2 C3 C4 F1 179.38(17) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C9 C10 C7 F5 25.4(2) . . . . ?
C9 C10 C7 F4 141.16(19) . . . . ?
C9 C10 C7 O1 -96.7(2) . . . . ?
C4 C3 C2 F3 178.88(16) . . . . ?
C4 C3 C2 C1 -1.3(3) . . . . ?
C7 O1 C6 C1 -98.6(2) . . . . ?
C7 O1 C6 C5 84.7(2) . . . . ?
C7 C10 C9 F7 4.6(3) . . . . ?
C7 C10 C9 C8 -175.84(18) . . . . ?
C8 C13 C16 C17 145.75(19) . . . . ?
C8 C13 C16 C15 -35.8(3) . . . . ?
C8 C13 C12 C11 1.7(3) . . . . ?
C18 C19 C14 C15 -0.5(3) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C28 O3 C29 O2 -64.37(19) . . . . ?
C28 O3 C29 C27 174.74(15) . . . . ?
C28 C31 C30 O2 52.8(2) . . . . ?
C30 O2 C29 O3 64.09(18) . . . . ?
C30 O2 C29 C27 -174.74(14) . . . . ?
C30 C31 C28 O3 -52.2(2) . . . . ?
C32 C31 C28 O3 -174.27(16) . . . . ?
C32 C31 C30 O2 175.24(17) . . . . ?
F8 C17 C18 C19 -167.1(11) . . . . ?


_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 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_proces1_abs
_database_code_depnum_ccdc_archive 'CCDC 2517656'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_proces1_abs         
;
PROBLEM: Hirshfeld Test Diff for    C14      --C15      .        7.3 s.u.
RESPONSE: No structural problem there
;
_vrf_PLAT430_proces1_abs         
;
PROBLEM: Short Inter D...A Contact  O1       ..O4       .       2.79 Ang.
RESPONSE: Genuine short distance
;
# Added during the CSD deposition process: Friday 19 December 2025 05:02 PM
# end Validation Reply Form

_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424ae for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H20 F10 O3'
_chemical_formula_sum            'C33 H20 F10 O3'
_chemical_formula_weight         654.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H20 F10 O3'
_chemical_oxdiff_usercomment     '100  K'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.0779(2)
_cell_length_b                   15.6905(3)
_cell_length_c                   17.9427(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.416(2)
_cell_angle_gamma                90
_cell_volume                     2747.90(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      72.3280
_cell_measurement_theta_min      2.5410
_cell_oxdiff_angle_alpha         89.998(2)
_cell_oxdiff_angle_beta          104.3888(19)
_cell_oxdiff_angle_gamma         89.9985(19)
_cell_oxdiff_length_a            10.0765(2)
_cell_oxdiff_length_b            15.6932(4)
_cell_oxdiff_length_c            17.9399(4)
_cell_oxdiff_measurement_reflns_used 7073
_cell_oxdiff_volume              2747.88(11)
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 -8 0.0274
-7 1 3 0.0606
7 -1 -3 0.0632
0 7 9 0.0105
4 -3 -10 0.0507
-4 1 11 0.0318
0 -8 7 0.0102
0 8 -7 0.0184
0 1 -11 0.0149
0 -1 11 0.0010

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -7.0000 -8.0000 0.2000 0.5925 0.7643
-7.0000 1.0000 3.0000 0.1924 0.7684 -0.7263
7.0000 -1.0000 -3.0000 -0.1924 -0.7684 0.7263
-0.0000 7.0000 9.0000 -0.1546 -0.6510 -0.8131
4.0000 -3.0000 -10.0000 -0.2905 0.0887 0.9491
-4.0000 1.0000 11.0000 0.4967 -0.1115 -0.8911
0.0000 -8.0000 7.0000 0.9609 -0.2669 0.0857
-0.0000 8.0000 -7.0000 -0.9609 0.2669 -0.0857
-0.0000 1.0000 -11.0000 -0.5795 0.6254 0.4834
0.0000 -1.0000 11.0000 0.5795 -0.6254 -0.4834

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.920
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -23.00   0.50    2.00    --    0.00 -77.00 129.00  122
  2  ω     -3.00  23.00   0.50    2.00    --    0.00  77.00-104.00   52
  3  ω    -40.00 -15.00   0.50    2.00    --    0.00  77.00-104.00   50
  4  ω    -13.00  20.00   0.50    8.00    --   56.40 -77.00 129.00   66
  5  ω     68.00  94.00   0.50    8.00    --   56.40  77.00-104.00   52
  6  ω     23.00  77.00   0.50    8.00    --   56.40 -77.00 129.00  108
  7  ω     72.00 176.00   0.50   10.00    --  112.80  77.00-104.00  208
  8  ω     57.00 124.00   0.50   10.00    --  112.80 -77.00 129.00  134
  9  ω      4.00  33.00   0.50    2.00    --    0.00 -99.00 -90.00   58
 10  ω    -84.00 -56.00   0.50    2.00    --    0.00-178.00-150.00   56
 11  ω    -75.00 -43.00   0.50    2.00    --    0.00-178.00  30.00   64
 12  ω    -73.00 -48.00   0.50    2.00    --    0.00-178.00-120.00   50
 13  ω   -137.00 -86.00   0.50    8.00    --  -54.00 -99.00 -30.00  102
 14  ω   -142.00 -91.00   0.50    8.00    --  -54.00 -99.00-150.00  102
 15  ω   -134.00 -20.00   0.50    8.00    --  -54.00 -57.00  30.00  228
 16  ω   -134.00 -21.00   0.50    8.00    --  -54.00 -57.00  60.00  226
 17  ω   -142.00-114.00   0.50    8.00    --  -54.00 -99.00  60.00   56
 18  ω   -140.00 -87.00   0.50    8.00    --  -54.00 -99.00  30.00  106
 19  ω    -35.00 -10.00   0.50    8.00    --  -54.00  77.00-104.00   50
 20  ω   -142.00 -86.00   0.50    8.00    --  -54.00 -99.00 150.00  112
 21  ω   -100.00 -75.00   0.50    8.00    --  -54.00 -77.00 129.00   50
 22  ω    -81.00 -15.00   0.50    8.00    --  -54.00 125.00-150.00  132
 23  ω   -137.00 -87.00   0.50    8.00    --  -54.00 -99.00 -90.00  100
 24  ω     45.00 105.00   0.50    8.00    --   56.40-125.00  60.00  120
 25  ω     34.00  98.00   0.50    8.00    --   56.40-125.00 150.00  128
 26  ω     54.00  79.00   0.50    8.00    --   56.40 -99.00-180.00   50
 27  ω     23.00  90.00   0.50   10.00    --  112.80 -94.00-150.00  134
 28  ω    118.00 144.00   0.50   10.00    --  112.80  61.00-120.00   52
 29  ω     29.00  89.00   0.50   10.00    --  112.80-111.00 -30.00  120
 30  ω     29.00  85.00   0.50   10.00    --  112.80-111.00 -90.00  112
 31  ω    105.00 141.00   0.50   10.00    --  112.80 -61.00  30.00   72
 32  ω    103.00 177.00   0.50   10.00    --  112.80 111.00 120.00  148
 33  ω     64.00  90.00   0.50   10.00    --  112.80 178.00 150.00   52
 34  ω     51.00 101.00   0.50   10.00    --  112.80 -61.00  30.00  100
 35  ω     69.00 157.00   0.50   10.00    --  112.80  45.00  30.00  176
 36  ω     79.00 105.00   0.50   10.00    --  112.80  61.00 -30.00   52
 37  ω    134.00 178.00   0.50   10.00    --  112.80  61.00 -30.00   88
 38  ω    116.00 170.00   0.50   10.00    --  112.80  61.00 -60.00  108
 39  ω    105.00 131.00   0.50   10.00    --  112.80 111.00 -60.00   52
 40  ω     81.00 106.00   0.50   10.00    --  112.80  61.00 -60.00   50
 41  ω     79.00 178.00   0.50   10.00    --  112.80  61.00-180.00  198
 42  ω     69.00 124.00   0.50   10.00    --  112.80  45.00-120.00  110
 43  ω     24.00 106.00   0.50   10.00    --  112.80 -94.00 120.00  164
 44  ω     30.00 103.00   0.50   10.00    --  112.80-111.00  60.00  146
 45  ω    134.00 168.00   0.50   10.00    --  112.80  45.00-120.00   68
 46  ω     71.00 151.00   0.50   10.00    --  112.80 -45.00-180.00  160
 47  ω     29.00  58.00   0.50   10.00    --  112.80 -45.00-180.00   58
 48  ω     72.00 166.00   0.50   10.00    --  112.80  77.00 -60.00  188
 49  ω     90.00 174.00   0.50   10.00    --  112.80  45.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                8918
_reflns_number_total             10908
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+0.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(14)
 0.30(14)
2. 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
3.a Ternary CH refined with riding coordinates:
 C62(H62), C31(H31), C29(H29), C64(H64)
3.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C61(H61A,H61B), C28(H28A,H28B), C30(H30A,H30B), C63(H63A,
 H63B), C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C59(H59), C47(H47), C45(H45), C17(H17), C38(H38), C41(H41), C55(H55),
 C50(H50), C51(H51), C22(H22), C12(H12), C26(H26), C1(H1), C8(H8), C34(H34),
 C14(H14), C5(H5), C18(H18)
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F20 F -0.7716(3) 0.30884(18) 0.84518(15) 0.0307(6) Uani 1 1 d . . . . .
F9 F 1.0075(2) 0.55392(19) -0.07173(15) 0.0310(6) Uani 1 1 d . . . . .
F17 F -0.1063(3) 0.42839(19) 0.44864(14) 0.0327(6) Uani 1 1 d . . . . .
F6 F 0.2870(2) 0.69553(18) 0.32622(16) 0.0314(6) Uani 1 1 d . . . . .
F8 F 0.9208(3) 0.6441(2) 0.37383(15) 0.0320(6) Uani 1 1 d . . . . .
F14 F 0.2461(3) 0.28636(18) 0.50936(17) 0.0342(6) Uani 1 1 d . . . . .
F16 F 0.2326(2) 0.30538(18) 0.64854(15) 0.0308(6) Uani 1 1 d . . . . .
F19 F -0.4771(2) 0.44989(19) 1.05216(14) 0.0305(6) Uani 1 1 d . . . . .
F2 F 0.0370(3) 0.5539(2) 0.72904(16) 0.0328(7) Uani 1 1 d . . . . .
F3 F 0.2924(3) 0.48970(19) 0.75400(15) 0.0330(6) Uani 1 1 d . . . . .
F12 F 0.4926(3) 0.44819(18) 0.25004(16) 0.0333(6) Uani 1 1 d . . . . .
F18 F -0.3981(2) 0.36484(19) 0.60480(15) 0.0323(6) Uani 1 1 d . . . . .
F7 F 0.6288(3) 0.5800(2) 0.52918(15) 0.0336(6) Uani 1 1 d . . . . .
F10 F 1.2978(3) 0.69995(19) 0.13329(15) 0.0334(6) Uani 1 1 d . . . . .
F15 F 0.0680(3) 0.31419(19) 0.41852(16) 0.0352(6) Uani 1 1 d . . . . .
F13 F 0.2386(3) 0.51535(18) 0.22584(15) 0.0340(6) Uani 1 1 d . . . . .
F11 F 0.6079(3) 0.3709(2) 0.38538(17) 0.0382(7) Uani 1 1 d . . . . .
F1 F -0.0832(3) 0.6271(2) 0.59309(17) 0.0375(7) Uani 1 1 d . . . . .
F5 F 0.4492(3) 0.6950(2) 0.55544(17) 0.0407(7) Uani 1 1 d . . . . .
O4 O 0.2050(3) 0.4217(2) 0.47166(18) 0.0252(7) Uani 1 1 d . . . . .
F4 F 0.2694(3) 0.71422(19) 0.46431(18) 0.0411(7) Uani 1 1 d . . . . .
O5 O -0.8944(3) 0.3528(2) 1.14097(17) 0.0266(7) Uani 1 1 d . . . . .
O1 O 0.3229(3) 0.5818(2) 0.50751(17) 0.0247(7) Uani 1 1 d . . . . .
O2 O 1.4221(3) 0.6530(2) -0.16124(18) 0.0261(7) Uani 1 1 d . . . . .
O3 O 1.5886(3) 0.6608(2) -0.04486(18) 0.0282(7) Uani 1 1 d . . . . .
O6 O -1.0590(3) 0.3471(2) 1.02377(17) 0.0289(7) Uani 1 1 d . . . . .
C49 C -0.1929(5) 0.3907(3) 0.7010(3) 0.0258(10) Uani 1 1 d . . . . .
C25 C 1.1302(5) 0.5904(3) -0.0398(3) 0.0247(10) Uani 1 1 d . . . . .
C11 C 0.4160(5) 0.6653(3) 0.3545(3) 0.0266(10) Uani 1 1 d . . . . .
C48 C -0.3347(4) 0.3792(3) 0.6794(2) 0.0220(9) Uani 1 1 d . . . . .
C39 C 0.2777(4) 0.4235(3) 0.4140(2) 0.0227(9) Uani 1 1 d . . . . .
C46 C -0.1051(4) 0.3836(3) 0.6465(3) 0.0215(9) Uani 1 1 d . . . . .
C3 C 0.1070(5) 0.5617(3) 0.6751(3) 0.0251(10) Uani 1 1 d . . . . .
C62 C -0.9408(4) 0.3881(3) 1.0670(3) 0.0237(10) Uani 1 1 d . . . . .
H62 H -0.962168 0.449734 1.072164 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4569(5) 0.6443(3) 0.4327(3) 0.0245(9) Uani 1 1 d . . . . .
C21 C 1.0466(5) 0.6254(3) 0.0756(3) 0.0234(10) Uani 1 1 d . . . . .
C20 C 0.9696(5) 0.6226(3) 0.1164(3) 0.0233(10) Uani 1 1 d . . . . .
C27 C 1.3583(4) 0.6244(3) -0.0456(3) 0.0227(9) Uani 1 1 d . . . . .
C56 C -0.7485(4) 0.3435(3) 0.9164(3) 0.0246(9) Uani 1 1 d . . . . .
C31 C 1.6578(4) 0.6841(3) -0.1641(3) 0.0244(10) Uani 1 1 d . . . . .
H31 H 1.644350 0.747197 -0.162422 0.029 Uiso 1 1 calc R U . . .
C60 C -0.8280(4) 0.3812(3) 1.0257(2) 0.0224(9) Uani 1 1 d . . . . .
C57 C -0.6180(4) 0.3781(3) 0.9473(3) 0.0233(10) Uani 1 1 d . . . . .
C9 C 0.5863(5) 0.6077(3) 0.4556(3) 0.0273(11) Uani 1 1 d . . . . .
C19 C 0.8841(5) 0.6182(3) 0.1694(3) 0.0257(10) Uani 1 1 d . . . . .
C59 C -0.6992(5) 0.4158(3) 1.0601(3) 0.0223(10) Uani 1 1 d . . . . .
H59 H -0.681224 0.440182 1.110111 0.027 Uiso 1 1 calc R U . . .
C47 C -0.4154(5) 0.3778(3) 0.7301(3) 0.0267(11) Uani 1 1 d . . . . .
H47 H -0.511417 0.369198 0.712119 0.032 Uiso 1 1 calc R U . . .
C45 C 0.0257(4) 0.3475(3) 0.6711(3) 0.0249(10) Uani 1 1 d . . . . .
H45 H 0.058511 0.329612 0.723045 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0481(5) 0.6007(3) 0.6051(3) 0.0273(11) Uani 1 1 d . . . . .
C17 C 0.6638(5) 0.6000(3) 0.1977(3) 0.0250(10) Uani 1 1 d . . . . .
H17 H 0.568714 0.588024 0.180121 0.030 Uiso 1 1 calc R U . . .
C52 C -0.3564(4) 0.3890(3) 0.8092(3) 0.0221(9) Uani 1 1 d . . . . .
C6 C 0.2513(5) 0.5805(3) 0.5639(3) 0.0214(10) Uani 1 1 d . . . . .
C38 C 0.4092(5) 0.3909(3) 0.4289(3) 0.0262(10) Uani 1 1 d . . . . .
H38 H 0.449457 0.363107 0.476136 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1492(4) 0.3460(3) 0.4850(3) 0.0244(9) Uani 1 1 d . . . . .
C24 C 1.1475(4) 0.6273(3) 0.0325(3) 0.0235(9) Uani 1 1 d . . . . .
C41 C -0.1467(5) 0.4114(3) 0.5697(3) 0.0257(11) Uani 1 1 d . . . . .
H41 H -0.232937 0.438607 0.551405 0.031 Uiso 1 1 calc R U . . .
C55 C -0.8512(5) 0.3436(3) 0.9533(3) 0.0228(10) Uani 1 1 d . . . . .
H55 H -0.937377 0.318506 0.930062 0.027 Uiso 1 1 calc R U . . .
C50 C -0.1360(4) 0.4041(3) 0.7802(3) 0.0261(10) Uani 1 1 d . . . . .
H50 H -0.040269 0.414002 0.797615 0.031 Uiso 1 1 calc R U . . .
C51 C -0.2138(5) 0.4033(3) 0.8331(3) 0.0252(10) Uani 1 1 d . . . . .
H51 H -0.171474 0.412366 0.886047 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2392(5) 0.5314(3) 0.6871(3) 0.0272(11) Uani 1 1 d . . . . .
C15 C 0.8596(5) 0.6293(3) 0.2978(3) 0.0264(11) Uani 1 1 d . . . . .
C22 C 1.3816(5) 0.6628(3) 0.0268(3) 0.0266(10) Uani 1 1 d . . . . .
H22 H 1.467675 0.687922 0.050151 0.032 Uiso 1 1 calc R U . . .
C44 C 0.1065(4) 0.3379(3) 0.6203(3) 0.0222(9) Uani 1 1 d . . . . .
C12 C 0.4974(4) 0.6566(3) 0.3051(3) 0.0245(9) Uani 1 1 d . . . . .
H12 H 0.465054 0.673937 0.252969 0.029 Uiso 1 1 calc R U . . .
C32 C 1.7696(5) 0.6664(3) -0.2062(3) 0.0282(10) Uani 1 1 d . . . . .
H32A H 1.777755 0.604027 -0.212271 0.034 Uiso 1 1 calc R U . . .
H32B H 1.858368 0.687434 -0.174428 0.034 Uiso 1 1 calc R U . . .
C26 C 1.2307(4) 0.5887(3) -0.0793(3) 0.0261(10) Uani 1 1 d . . . . .
H26 H 1.213547 0.563451 -0.128971 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3131(4) 0.5399(3) 0.6328(3) 0.0241(9) Uani 1 1 d . . . . .
H1 H 0.404042 0.518686 0.642016 0.029 Uiso 1 1 calc R U . . .
C29 C 1.4709(4) 0.6180(3) -0.0876(2) 0.0236(9) Uani 1 1 d . . . . .
H29 H 1.493743 0.556627 -0.092635 0.028 Uiso 1 1 calc R U . . .
C61 C -0.9958(5) 0.3633(3) 1.1840(3) 0.0276(10) Uani 1 1 d . . . . .
H61A H -1.010594 0.424783 1.191375 0.033 Uiso 1 1 calc R U . . .
H61B H -0.962793 0.336906 1.235436 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6303(5) 0.6218(3) 0.3311(3) 0.0247(10) Uani 1 1 d . . . . .
C8 C 0.6731(4) 0.5957(3) 0.4077(3) 0.0261(10) Uani 1 1 d . . . . .
H8 H 0.760406 0.569997 0.426602 0.031 Uiso 1 1 calc R U . . .
C42 C -0.0633(4) 0.3994(3) 0.5218(3) 0.0240(9) Uani 1 1 d . . . . .
C23 C 1.2764(5) 0.6632(3) 0.0634(3) 0.0262(10) Uani 1 1 d . . . . .
C34 C 0.2178(5) 0.4655(3) 0.3462(3) 0.0254(10) Uani 1 1 d . . . . .
H34 H 0.127748 0.488025 0.337294 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4233(5) 0.4403(3) 0.3036(3) 0.0256(10) Uani 1 1 d . . . . .
C14 C 0.9418(4) 0.6316(3) 0.2475(3) 0.0236(9) Uani 1 1 d . . . . .
H14 H 1.037249 0.642242 0.265646 0.028 Uiso 1 1 calc R U . . .
C54 C -0.5171(5) 0.3812(3) 0.9036(3) 0.0238(11) Uani 1 1 d . . . . .
C35 C 0.2918(5) 0.4737(3) 0.2924(3) 0.0250(10) Uani 1 1 d . . . . .
C5 C 0.1176(4) 0.6102(3) 0.5492(3) 0.0243(9) Uani 1 1 d . . . . .
H5 H 0.075443 0.636448 0.501444 0.029 Uiso 1 1 calc R U . . .
C28 C 1.6981(4) 0.6508(3) -0.0823(3) 0.0282(10) Uani 1 1 d . . . . .
H28A H 1.722482 0.589764 -0.082790 0.034 Uiso 1 1 calc R U . . .
H28B H 1.779793 0.682088 -0.052884 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7422(4) 0.6011(3) 0.1451(3) 0.0256(10) Uani 1 1 d . . . . .
H18 H 0.700886 0.590455 0.092348 0.031 Uiso 1 1 calc R U . . .
C53 C -0.4401(5) 0.3852(3) 0.8622(3) 0.0255(11) Uani 1 1 d . . . . .
C43 C 0.0644(5) 0.3597(3) 0.5428(3) 0.0250(10) Uani 1 1 d . . . . .
C7 C 0.3734(5) 0.6579(3) 0.4900(3) 0.0295(11) Uani 1 1 d . . . . .
C30 C 1.5225(4) 0.6435(3) -0.2051(3) 0.0272(10) Uani 1 1 d . . . . .
H30A H 1.488296 0.670554 -0.256156 0.033 Uiso 1 1 calc R U . . .
H30B H 1.536941 0.582189 -0.213298 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4799(4) 0.4003(3) 0.3728(3) 0.0263(10) Uani 1 1 d . . . . .
C58 C -0.6001(4) 0.4137(3) 1.0204(2) 0.0220(9) Uani 1 1 d . . . . .
C64 C -1.1316(4) 0.3218(3) 1.1418(3) 0.0261(10) Uani 1 1 d . . . . .
H64 H -1.116967 0.258978 1.138858 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7183(4) 0.6156(3) 0.2763(3) 0.0224(9) Uani 1 1 d . . . . .
C63 C -1.1698(5) 0.3577(4) 1.0605(3) 0.0314(11) Uani 1 1 d . . . . .
H63A H -1.252320 0.328130 1.030039 0.038 Uiso 1 1 calc R U . . .
H63B H -1.191759 0.419047 1.062365 0.038 Uiso 1 1 calc R U . . .
C33 C 1.7410(5) 0.7085(4) -0.2856(3) 0.0346(11) Uani 1 1 d . . . . .
H33A H 1.657180 0.684425 -0.318815 0.052 Uiso 1 1 calc R U . . .
H33B H 1.818102 0.698014 -0.308590 0.052 Uiso 1 1 calc R U . . .
H33C H 1.729362 0.770027 -0.280266 0.052 Uiso 1 1 calc R U . . .
C65 C -1.2443(5) 0.3373(3) 1.1839(3) 0.0301(11) Uani 1 1 d . . . . .
H65A H -1.253779 0.399398 1.190771 0.036 Uiso 1 1 calc R U . . .
H65B H -1.332402 0.316038 1.151485 0.036 Uiso 1 1 calc R U . . .
C66 C -1.2165(5) 0.2940(4) 1.2623(3) 0.0380(12) Uani 1 1 d . . . . .
H66A H -1.197550 0.233423 1.256758 0.057 Uiso 1 1 calc R U . . .
H66B H -1.296901 0.300033 1.283378 0.057 Uiso 1 1 calc R U . . .
H66C H -1.137137 0.320845 1.297310 0.057 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
F20 C56 1.354(5) . ?
F9 C25 1.354(5) . ?
F17 C42 1.355(5) . ?
F6 C11 1.359(5) . ?
F8 C15 1.369(5) . ?
F14 C40 1.345(5) . ?
F16 C44 1.346(5) . ?
F19 C58 1.354(5) . ?
F2 C3 1.338(5) . ?
F3 C2 1.355(5) . ?
F12 C36 1.327(5) . ?
F18 C48 1.350(5) . ?
F7 C9 1.354(5) . ?
F10 C23 1.349(5) . ?
F15 C40 1.363(5) . ?
F13 C35 1.350(5) . ?
F11 C37 1.335(5) . ?
F1 C4 1.351(5) . ?
F5 C7 1.362(6) . ?
O4 C39 1.409(5) . ?
O4 C40 1.361(6) . ?
F4 C7 1.360(6) . ?
O5 C62 1.407(5) . ?
O5 C61 1.436(5) . ?
O1 C6 1.381(5) . ?
O1 C7 1.365(6) . ?
O2 C29 1.403(5) . ?
O2 C30 1.436(5) . ?
O3 C29 1.411(5) . ?
O3 C28 1.436(5) . ?
O6 C62 1.405(5) . ?
O6 C63 1.440(5) . ?
C49 C48 1.396(6) . ?
C49 C46 1.479(6) . ?
C49 C50 1.409(6) . ?
C25 C24 1.391(6) . ?
C25 C26 1.374(6) . ?
C11 C10 1.399(7) . ?
C11 C12 1.357(6) . ?
C48 C47 1.364(6) . ?
C39 C38 1.384(6) . ?
C39 C34 1.383(7) . ?
C46 C45 1.402(6) . ?
C46 C41 1.406(6) . ?
C3 C4 1.390(7) . ?
C3 C2 1.379(6) . ?
C62 H62 1.0000 . ?
C62 C60 1.507(6) . ?
C10 C9 1.391(6) . ?
C10 C7 1.496(7) . ?
C21 C20 1.192(6) . ?
C21 C24 1.422(6) . ?
C20 C19 1.436(7) . ?
C27 C22 1.398(6) . ?
C27 C26 1.395(6) . ?
C27 C29 1.513(6) . ?
C56 C57 1.403(6) . ?
C56 C55 1.361(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.530(6) . ?
C31 C28 1.516(6) . ?
C31 C30 1.519(6) . ?
C60 C59 1.401(6) . ?
C60 C55 1.392(6) . ?
C57 C54 1.431(7) . ?
C57 C58 1.396(6) . ?
C9 C8 1.385(6) . ?
C19 C14 1.394(7) . ?
C19 C18 1.412(6) . ?
C59 H59 0.9500 . ?
C59 C58 1.364(6) . ?
C47 H47 0.9500 . ?
C47 C52 1.406(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.374(6) . ?
C4 C5 1.367(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C17 C16 1.401(6) . ?
C52 C51 1.411(6) . ?
C52 C53 1.422(6) . ?
C6 C1 1.392(6) . ?
C6 C5 1.388(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.378(6) . ?
C40 C43 1.513(6) . ?
C24 C23 1.398(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.356(6) . ?
C55 H55 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C51 H51 0.9500 . ?
C2 C1 1.372(6) . ?
C15 C14 1.370(6) . ?
C15 C16 1.397(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C44 C43 1.392(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.414(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(7) . ?
C26 H26 0.9500 . ?
C1 H1 0.9500 . ?
C29 H29 1.0000 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C64 1.534(6) . ?
C13 C8 1.396(7) . ?
C13 C16 1.482(6) . ?
C8 H8 0.9500 . ?
C42 C43 1.394(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(7) . ?
C36 C35 1.392(7) . ?
C36 C37 1.381(7) . ?
C14 H14 0.9500 . ?
C54 C53 1.201(6) . ?
C5 H5 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C18 H18 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C64 H64 1.0000 . ?
C64 C63 1.521(7) . ?
C64 C65 1.532(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.525(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C40 O4 C39 117.5(3) . . ?
C62 O5 C61 110.4(3) . . ?
C7 O1 C6 118.3(3) . . ?
C29 O2 C30 110.2(3) . . ?
C29 O3 C28 109.5(3) . . ?
C62 O6 C63 110.0(3) . . ?
C48 C49 C46 123.1(4) . . ?
C48 C49 C50 115.6(4) . . ?
C50 C49 C46 121.2(4) . . ?
F9 C25 C24 117.4(4) . . ?
F9 C25 C26 119.1(4) . . ?
C26 C25 C24 123.5(4) . . ?
F6 C11 C10 118.2(4) . . ?
C12 C11 F6 117.9(4) . . ?
C12 C11 C10 123.9(4) . . ?
F18 C48 C49 119.8(4) . . ?
F18 C48 C47 116.4(4) . . ?
C47 C48 C49 123.7(4) . . ?
C38 C39 O4 119.9(4) . . ?
C34 C39 O4 117.6(4) . . ?
C34 C39 C38 122.2(4) . . ?
C45 C46 C49 119.5(4) . . ?
C45 C46 C41 117.6(4) . . ?
C41 C46 C49 122.9(4) . . ?
F2 C3 C4 120.6(4) . . ?
F2 C3 C2 121.2(4) . . ?
C2 C3 C4 118.2(4) . . ?
O5 C62 H62 108.8 . . ?
O5 C62 C60 108.8(4) . . ?
O6 C62 O5 112.2(4) . . ?
O6 C62 H62 108.8 . . ?
O6 C62 C60 109.6(4) . . ?
C60 C62 H62 108.8 . . ?
C11 C10 C7 125.4(4) . . ?
C9 C10 C11 114.4(4) . . ?
C9 C10 C7 120.2(4) . . ?
C20 C21 C24 175.2(5) . . ?
C21 C20 C19 176.5(5) . . ?
C22 C27 C29 121.1(4) . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 C29 118.8(4) . . ?
F20 C56 C57 116.9(4) . . ?
F20 C56 C55 119.1(4) . . ?
C55 C56 C57 124.0(4) . . ?
C32 C31 H31 108.5 . . ?
C28 C31 H31 108.5 . . ?
C28 C31 C32 111.3(4) . . ?
C28 C31 C30 108.4(4) . . ?
C30 C31 H31 108.5 . . ?
C30 C31 C32 111.5(4) . . ?
C59 C60 C62 119.0(4) . . ?
C55 C60 C62 121.1(4) . . ?
C55 C60 C59 119.9(4) . . ?
C56 C57 C54 121.4(4) . . ?
C58 C57 C56 114.5(4) . . ?
C58 C57 C54 123.9(4) . . ?
F7 C9 C10 117.8(4) . . ?
F7 C9 C8 117.8(4) . . ?
C8 C9 C10 124.4(4) . . ?
C14 C19 C20 119.3(4) . . ?
C14 C19 C18 118.4(4) . . ?
C18 C19 C20 122.3(4) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 C60 118.6(4) . . ?
C58 C59 H59 120.7 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C52 119.9(4) . . ?
C52 C47 H47 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
F1 C4 C3 117.4(4) . . ?
F1 C4 C5 120.7(4) . . ?
C5 C4 C3 121.9(4) . . ?
C18 C17 H17 118.6 . . ?
C18 C17 C16 122.7(4) . . ?
C16 C17 H17 118.6 . . ?
C47 C52 C51 118.1(4) . . ?
C47 C52 C53 119.8(4) . . ?
C51 C52 C53 122.1(4) . . ?
O1 C6 C1 117.2(4) . . ?
O1 C6 C5 121.0(4) . . ?
C5 C6 C1 121.4(4) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 C39 117.6(4) . . ?
C37 C38 H38 121.2 . . ?
F14 C40 F15 105.0(4) . . ?
F14 C40 O4 111.5(3) . . ?
F14 C40 C43 111.4(4) . . ?
F15 C40 C43 109.5(3) . . ?
O4 C40 F15 110.5(4) . . ?
O4 C40 C43 109.0(4) . . ?
C25 C24 C21 123.9(4) . . ?
C25 C24 C23 115.2(4) . . ?
C23 C24 C21 120.9(4) . . ?
C46 C41 H41 120.1 . . ?
C42 C41 C46 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C56 C55 C60 118.9(4) . . ?
C56 C55 H55 120.6 . . ?
C60 C55 H55 120.6 . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.4(4) . . ?
C51 C50 H50 118.8 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 H51 119.9 . . ?
F3 C2 C3 117.3(4) . . ?
F3 C2 C1 120.7(4) . . ?
C1 C2 C3 121.9(4) . . ?
F8 C15 C14 117.1(4) . . ?
F8 C15 C16 118.5(4) . . ?
C14 C15 C16 124.4(4) . . ?
C27 C22 H22 120.9 . . ?
C23 C22 C27 118.2(4) . . ?
C23 C22 H22 120.9 . . ?
F16 C44 C45 116.9(4) . . ?
F16 C44 C43 119.6(4) . . ?
C45 C44 C43 123.5(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 112.9(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C6 C1 H1 120.9 . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 H1 120.9 . . ?
O2 C29 O3 112.1(4) . . ?
O2 C29 C27 108.2(3) . . ?
O2 C29 H29 109.0 . . ?
O3 C29 C27 109.4(3) . . ?
O3 C29 H29 109.0 . . ?
C27 C29 H29 109.0 . . ?
O5 C61 H61A 109.5 . . ?
O5 C61 H61B 109.5 . . ?
O5 C61 C64 110.6(4) . . ?
H61A C61 H61B 108.1 . . ?
C64 C61 H61A 109.5 . . ?
C64 C61 H61B 109.5 . . ?
C12 C13 C16 118.7(4) . . ?
C8 C13 C12 118.3(4) . . ?
C8 C13 C16 123.0(4) . . ?
C9 C8 C13 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C13 C8 H8 120.5 . . ?
F17 C42 C41 117.9(4) . . ?
F17 C42 C43 117.5(4) . . ?
C41 C42 C43 124.6(4) . . ?
F10 C23 C24 117.3(4) . . ?
F10 C23 C22 118.8(4) . . ?
C22 C23 C24 124.0(4) . . ?
C39 C34 H34 120.9 . . ?
C35 C34 C39 118.1(4) . . ?
C35 C34 H34 120.9 . . ?
F12 C36 C35 120.9(4) . . ?
F12 C36 C37 121.3(4) . . ?
C37 C36 C35 117.8(4) . . ?
C19 C14 H14 120.3 . . ?
C15 C14 C19 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C53 C54 C57 175.2(5) . . ?
F13 C35 C34 120.3(4) . . ?
F13 C35 C36 117.7(4) . . ?
C34 C35 C36 122.0(4) . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O3 C28 C31 111.3(4) . . ?
O3 C28 H28A 109.4 . . ?
O3 C28 H28B 109.4 . . ?
C31 C28 H28A 109.4 . . ?
C31 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C54 C53 C52 176.3(4) . . ?
C44 C43 C40 124.4(4) . . ?
C44 C43 C42 114.2(4) . . ?
C42 C43 C40 121.3(4) . . ?
F5 C7 O1 109.6(4) . . ?
F5 C7 C10 111.3(4) . . ?
F4 C7 F5 103.6(4) . . ?
F4 C7 O1 110.2(4) . . ?
F4 C7 C10 112.2(4) . . ?
O1 C7 C10 109.8(4) . . ?
O2 C30 C31 111.2(4) . . ?
O2 C30 H30A 109.4 . . ?
O2 C30 H30B 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
F11 C37 C38 119.5(4) . . ?
F11 C37 C36 118.3(4) . . ?
C38 C37 C36 122.2(4) . . ?
F19 C58 C57 117.0(4) . . ?
F19 C58 C59 118.9(4) . . ?
C59 C58 C57 124.1(4) . . ?
C61 C64 H64 108.6 . . ?
C63 C64 C61 107.3(4) . . ?
C63 C64 H64 108.6 . . ?
C63 C64 C65 111.8(4) . . ?
C65 C64 C61 111.7(4) . . ?
C65 C64 H64 108.6 . . ?
C17 C16 C13 122.0(4) . . ?
C15 C16 C17 115.0(4) . . ?
C15 C16 C13 122.9(4) . . ?
O6 C63 C64 110.9(4) . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C64 C65 H65A 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 C64 113.3(4) . . ?
C66 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
F20 C56 C57 C54 3.6(7) . . . . ?
F20 C56 C57 C58 179.4(4) . . . . ?
F20 C56 C55 C60 -178.4(4) . . . . ?
F9 C25 C24 C21 2.9(7) . . . . ?
F9 C25 C24 C23 179.2(4) . . . . ?
F9 C25 C26 C27 -178.4(4) . . . . ?
F17 C42 C43 C40 -2.7(6) . . . . ?
F17 C42 C43 C44 175.0(4) . . . . ?
F6 C11 C10 C9 175.2(4) . . . . ?
F6 C11 C10 C7 -4.5(7) . . . . ?
F6 C11 C12 C13 -177.2(4) . . . . ?
F8 C15 C14 C19 -179.2(4) . . . . ?
F8 C15 C16 C17 -179.2(4) . . . . ?
F8 C15 C16 C13 4.1(7) . . . . ?
F14 C40 C43 C44 20.8(6) . . . . ?
F14 C40 C43 C42 -161.8(4) . . . . ?
F16 C44 C43 C40 2.8(7) . . . . ?
F16 C44 C43 C42 -174.8(4) . . . . ?
F2 C3 C4 F1 -2.3(7) . . . . ?
F2 C3 C4 C5 179.4(4) . . . . ?
F2 C3 C2 F3 3.2(7) . . . . ?
F2 C3 C2 C1 -179.1(4) . . . . ?
F3 C2 C1 C6 177.6(4) . . . . ?
F12 C36 C35 F13 -1.1(7) . . . . ?
F12 C36 C35 C34 179.2(4) . . . . ?
F12 C36 C37 F11 1.4(7) . . . . ?
F12 C36 C37 C38 -179.5(4) . . . . ?
F18 C48 C47 C52 177.6(4) . . . . ?
F7 C9 C8 C13 178.5(4) . . . . ?
F15 C40 C43 C44 136.5(5) . . . . ?
F15 C40 C43 C42 -46.1(6) . . . . ?
F1 C4 C5 C6 -178.9(4) . . . . ?
O4 C39 C38 C37 -175.0(4) . . . . ?
O4 C39 C34 C35 174.8(4) . . . . ?
O4 C40 C43 C44 -102.6(5) . . . . ?
O4 C40 C43 C42 74.8(5) . . . . ?
O5 C62 C60 C59 -55.1(5) . . . . ?
O5 C62 C60 C55 126.9(4) . . . . ?
O5 C61 C64 C63 -53.3(5) . . . . ?
O5 C61 C64 C65 -176.2(4) . . . . ?
O1 C6 C1 C2 -174.5(4) . . . . ?
O1 C6 C5 C4 174.5(4) . . . . ?
O6 C62 C60 C59 -178.1(4) . . . . ?
O6 C62 C60 C55 4.0(6) . . . . ?
C49 C48 C47 C52 0.5(7) . . . . ?
C49 C46 C45 C44 177.8(4) . . . . ?
C49 C46 C41 C42 -177.0(4) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
C25 C24 C23 F10 179.8(4) . . . . ?
C25 C24 C23 C22 -0.4(7) . . . . ?
C11 C10 C9 F7 -175.3(4) . . . . ?
C11 C10 C9 C8 2.9(7) . . . . ?
C11 C10 C7 F5 -132.8(5) . . . . ?
C11 C10 C7 F4 -17.3(6) . . . . ?
C11 C10 C7 O1 105.6(5) . . . . ?
C11 C12 C13 C8 1.2(7) . . . . ?
C11 C12 C13 C16 -178.2(4) . . . . ?
C48 C49 C46 C45 -143.2(5) . . . . ?
C48 C49 C46 C41 36.6(7) . . . . ?
C48 C49 C50 C51 1.9(7) . . . . ?
C48 C47 C52 C51 1.3(7) . . . . ?
C48 C47 C52 C53 -178.3(4) . . . . ?
C39 O4 C40 F14 62.2(5) . . . . ?
C39 O4 C40 F15 -54.0(5) . . . . ?
C39 O4 C40 C43 -174.4(3) . . . . ?
C39 C38 C37 F11 178.9(4) . . . . ?
C39 C38 C37 C36 -0.1(7) . . . . ?
C39 C34 C35 F13 -178.9(4) . . . . ?
C39 C34 C35 C36 0.8(7) . . . . ?
C46 C49 C48 F18 -3.3(7) . . . . ?
C46 C49 C48 C47 173.7(4) . . . . ?
C46 C49 C50 C51 -174.0(4) . . . . ?
C46 C45 C44 F16 177.8(4) . . . . ?
C46 C45 C44 C43 -2.3(7) . . . . ?
C46 C41 C42 F17 -178.9(4) . . . . ?
C46 C41 C42 C43 0.5(7) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C3 C2 C1 C6 0.0(7) . . . . ?
C62 O5 C61 C64 57.8(5) . . . . ?
C62 O6 C63 C64 -58.5(5) . . . . ?
C62 C60 C59 C58 -176.2(4) . . . . ?
C62 C60 C55 C56 176.1(4) . . . . ?
C10 C11 C12 C13 2.3(7) . . . . ?
C10 C9 C8 C13 0.3(7) . . . . ?
C21 C24 C23 F10 -3.7(7) . . . . ?
C21 C24 C23 C22 176.1(5) . . . . ?
C20 C19 C14 C15 178.5(4) . . . . ?
C20 C19 C18 C17 -178.1(4) . . . . ?
C27 C22 C23 F10 179.9(4) . . . . ?
C27 C22 C23 C24 0.1(7) . . . . ?
C56 C57 C58 F19 -178.5(4) . . . . ?
C56 C57 C58 C59 -0.1(7) . . . . ?
C60 C59 C58 F19 177.5(4) . . . . ?
C60 C59 C58 C57 -0.8(7) . . . . ?
C57 C56 C55 C60 0.9(7) . . . . ?
C9 C10 C7 F5 47.5(6) . . . . ?
C9 C10 C7 F4 163.0(4) . . . . ?
C9 C10 C7 O1 -74.0(5) . . . . ?
C59 C60 C55 C56 -1.8(7) . . . . ?
C47 C52 C51 C50 -1.4(7) . . . . ?
C45 C46 C41 C42 2.8(7) . . . . ?
C45 C44 C43 C40 -177.1(4) . . . . ?
C45 C44 C43 C42 5.3(7) . . . . ?
C4 C3 C2 F3 -176.6(4) . . . . ?
C4 C3 C2 C1 1.0(7) . . . . ?
C6 O1 C7 F5 52.7(5) . . . . ?
C6 O1 C7 F4 -60.6(5) . . . . ?
C6 O1 C7 C10 175.3(4) . . . . ?
C38 C39 C34 C35 0.7(7) . . . . ?
C40 O4 C39 C38 -77.3(5) . . . . ?
C40 O4 C39 C34 108.4(5) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C41 C46 C45 C44 -2.0(7) . . . . ?
C41 C42 C43 C40 177.9(4) . . . . ?
C41 C42 C43 C44 -4.5(7) . . . . ?
C55 C56 C57 C54 -175.7(4) . . . . ?
C55 C56 C57 C58 0.1(7) . . . . ?
C55 C60 C59 C58 1.8(7) . . . . ?
C50 C49 C48 F18 -179.1(4) . . . . ?
C50 C49 C48 C47 -2.1(7) . . . . ?
C50 C49 C46 C45 32.4(6) . . . . ?
C50 C49 C46 C41 -147.8(5) . . . . ?
C2 C3 C4 F1 177.6(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C22 C27 C26 C25 -1.3(7) . . . . ?
C22 C27 C29 O2 -126.5(4) . . . . ?
C22 C27 C29 O3 -4.2(6) . . . . ?
C12 C11 C10 C9 -4.3(7) . . . . ?
C12 C11 C10 C7 176.0(4) . . . . ?
C12 C13 C8 C9 -2.4(7) . . . . ?
C12 C13 C16 C17 -33.5(6) . . . . ?
C12 C13 C16 C15 143.0(5) . . . . ?
C32 C31 C28 O3 -175.0(4) . . . . ?
C32 C31 C30 O2 174.1(4) . . . . ?
C26 C25 C24 C21 -176.5(4) . . . . ?
C26 C25 C24 C23 -0.1(7) . . . . ?
C26 C27 C22 C23 0.7(7) . . . . ?
C26 C27 C29 O2 55.5(5) . . . . ?
C26 C27 C29 O3 177.8(4) . . . . ?
C1 C6 C5 C4 1.7(7) . . . . ?
C29 O2 C30 C31 -56.8(5) . . . . ?
C29 O3 C28 C31 57.6(5) . . . . ?
C29 C27 C22 C23 -177.3(4) . . . . ?
C29 C27 C26 C25 176.8(4) . . . . ?
C61 O5 C62 O6 -62.4(5) . . . . ?
C61 O5 C62 C60 176.2(3) . . . . ?
C61 C64 C63 O6 53.7(5) . . . . ?
C61 C64 C65 C66 -65.8(6) . . . . ?
C8 C13 C16 C17 147.2(5) . . . . ?
C8 C13 C16 C15 -36.3(7) . . . . ?
C34 C39 C38 C37 -1.1(7) . . . . ?
C14 C19 C18 C17 1.4(7) . . . . ?
C14 C15 C16 C17 2.8(7) . . . . ?
C14 C15 C16 C13 -173.9(4) . . . . ?
C54 C57 C58 F19 -2.8(7) . . . . ?
C54 C57 C58 C59 175.5(4) . . . . ?
C35 C36 C37 F11 -177.5(4) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C5 C6 C1 C2 -1.4(7) . . . . ?
C28 O3 C29 O2 -63.2(5) . . . . ?
C28 O3 C29 C27 176.8(4) . . . . ?
C28 C31 C32 C33 -173.0(4) . . . . ?
C28 C31 C30 O2 51.2(5) . . . . ?
C18 C19 C14 C15 -1.1(7) . . . . ?
C18 C17 C16 C15 -2.4(7) . . . . ?
C18 C17 C16 C13 174.4(4) . . . . ?
C53 C52 C51 C50 178.1(4) . . . . ?
C7 O1 C6 C1 -110.8(5) . . . . ?
C7 O1 C6 C5 76.1(5) . . . . ?
C7 C10 C9 F7 4.5(7) . . . . ?
C7 C10 C9 C8 -177.4(4) . . . . ?
C30 O2 C29 O3 63.0(4) . . . . ?
C30 O2 C29 C27 -176.3(4) . . . . ?
C30 C31 C32 C33 65.8(5) . . . . ?
C30 C31 C28 O3 -51.9(5) . . . . ?
C37 C36 C35 F13 177.8(4) . . . . ?
C37 C36 C35 C34 -1.9(7) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C16 C15 C14 C19 -1.1(7) . . . . ?
C16 C13 C8 C9 176.9(4) . . . . ?
C63 O6 C62 O5 62.5(5) . . . . ?
C63 O6 C62 C60 -176.6(4) . . . . ?
C63 C64 C65 C66 173.9(4) . . . . ?
C65 C64 C63 O6 176.5(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.832
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(14)
2 0.30(14)

