# Supplementary Information (SI) for ChemComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2528566'
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;
_audit_creation_date             2026-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H24 F6'
_chemical_formula_sum            'C41 H24 F6'
_chemical_formula_weight         630.60
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9255(4)
_cell_length_b                   10.0582(2)
_cell_length_c                   16.7712(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.7590(10)
_cell_angle_gamma                90
_cell_volume                     3022.92(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      74.43
_cell_measurement_theta_min      5.04
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.8336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23454
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.546
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4202
_reflns_number_total             5950
_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       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+3.4557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C8 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38
\\sim C39 \\sim C40 \\sim C41 \\sim F4A \\sim F5A \\sim F6A \\sim C8A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{F4A, F5A, F6A, C8A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{F4, F5, F6, C8}
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C8A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C32(H32), C35(H35), C37(H37)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.98881(14) 0.9040(3) 0.80354(16) 0.0798(9) Uani 1 1 d . . . . .
F2 F 1.03714(14) 0.7193(3) 0.79159(17) 0.0805(8) Uani 1 1 d . . . . .
F3 F 1.06653(14) 0.8894(4) 0.73541(17) 0.0945(11) Uani 1 1 d . . . . .
F4 F 0.89443(19) 0.9718(3) 0.4228(2) 0.0713(10) Uani 0.900(5) 1 d D U P A 1
F5 F 0.96605(17) 0.8094(4) 0.4312(2) 0.0782(11) Uani 0.900(5) 1 d D U P A 1
F6 F 0.8484(2) 0.7852(5) 0.37349(17) 0.0870(13) Uani 0.900(5) 1 d D U P A 1
C8 C 0.9003(2) 0.8420(5) 0.4372(3) 0.0475(10) Uani 0.900(5) 1 d D U P A 1
C1 C 1.0093(2) 0.8307(4) 0.7491(3) 0.0497(9) Uani 1 1 d . U . . .
C2 C 0.94639(18) 0.8031(3) 0.6706(2) 0.0372(7) Uani 1 1 d . U . . .
C3 C 0.88080(17) 0.7475(3) 0.6766(2) 0.0352(7) Uani 1 1 d . U . . .
H3 H 0.877180 0.727481 0.730510 0.042 Uiso 1 1 calc R U . . .
C4 C 0.82067(16) 0.7210(3) 0.60500(19) 0.0296(6) Uani 1 1 d . U . . .
C5 C 0.82780(17) 0.7524(3) 0.5265(2) 0.0315(7) Uani 1 1 d . U . . .
H5 H 0.787317 0.736117 0.476609 0.038 Uiso 1 1 calc R U . . .
C6 C 0.89328(18) 0.8070(3) 0.5211(2) 0.0350(7) Uani 1 1 d . U . . .
C7 C 0.95336(18) 0.8326(3) 0.5933(2) 0.0401(8) Uani 1 1 d . U . . .
H7 H 0.998255 0.869719 0.589273 0.048 Uiso 1 1 calc R U . . .
C9 C 0.75179(16) 0.6569(3) 0.61248(18) 0.0279(6) Uani 1 1 d . U . . .
C10 C 0.67879(16) 0.7181(3) 0.57002(18) 0.0277(6) Uani 1 1 d . U . . .
C11 C 0.61489(16) 0.6535(3) 0.57905(16) 0.0251(6) Uani 1 1 d . U . . .
C12 C 0.62698(15) 0.5378(3) 0.62647(17) 0.0258(6) Uani 1 1 d . U . . .
C13 C 0.57061(15) 0.4713(3) 0.64285(17) 0.0270(6) Uani 1 1 d . U . . .
C14 C 0.49774(15) 0.5150(3) 0.61449(17) 0.0261(6) Uani 1 1 d . U . . .
C15 C 0.44636(15) 0.4426(3) 0.64291(17) 0.0278(6) Uani 1 1 d . U . . .
C16 C 0.37122(16) 0.4863(3) 0.61792(18) 0.0305(7) Uani 1 1 d . U . . .
C17 C 0.35213(17) 0.6001(3) 0.56325(19) 0.0334(7) Uani 1 1 d . U . . .
H17 H 0.301619 0.628711 0.543948 0.040 Uiso 1 1 calc R U . . .
C18 C 0.40327(17) 0.6687(3) 0.5379(2) 0.0328(7) Uani 1 1 d . U . . .
H18 H 0.387378 0.743327 0.501852 0.039 Uiso 1 1 calc R U . . .
C19 C 0.48012(16) 0.6311(3) 0.56401(17) 0.0272(6) Uani 1 1 d . U . . .
C20 C 0.53986(16) 0.7017(3) 0.54540(18) 0.0280(6) Uani 1 1 d . U . . .
C21 C 0.53088(19) 0.8209(3) 0.4973(2) 0.0377(7) Uani 1 1 d . U . . .
H21 H 0.482441 0.856995 0.471909 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5920(2) 0.8839(4) 0.4876(2) 0.0471(9) Uani 1 1 d . U . . .
H22 H 0.584492 0.963080 0.455002 0.056 Uiso 1 1 calc R U . . .
C23 C 0.66557(19) 0.8361(3) 0.5240(2) 0.0353(7) Uani 1 1 d . U . . .
H23 H 0.706263 0.884634 0.517024 0.042 Uiso 1 1 calc R U . . .
C24 C 0.32092(17) 0.4174(4) 0.6497(2) 0.0378(8) Uani 1 1 d . U . . .
H24 H 0.270181 0.444319 0.634266 0.045 Uiso 1 1 calc R U . . .
C25 C 0.34553(18) 0.3114(4) 0.7030(2) 0.0457(9) Uani 1 1 d . U . . .
H25 H 0.311424 0.267513 0.725093 0.055 Uiso 1 1 calc R U . . .
C26 C 0.41910(18) 0.2662(4) 0.7258(2) 0.0438(8) Uani 1 1 d . U . . .
H26 H 0.433462 0.189813 0.760653 0.053 Uiso 1 1 calc R U . . .
C27 C 0.47201(16) 0.3324(3) 0.69789(19) 0.0333(7) Uani 1 1 d . U . . .
C28 C 0.55002(17) 0.2930(4) 0.7256(2) 0.0386(8) Uani 1 1 d . U . . .
H28 H 0.566145 0.218925 0.762007 0.046 Uiso 1 1 calc R U . . .
C29 C 0.60032(16) 0.3634(3) 0.6988(2) 0.0333(7) Uani 1 1 d . U . . .
C30 C 0.68269(16) 0.3693(4) 0.7155(2) 0.0385(8) Uani 1 1 d . U . . .
C31 C 0.69648(16) 0.4767(3) 0.67014(19) 0.0301(7) Uani 1 1 d . U . . .
C32 C 0.76042(16) 0.5438(3) 0.66015(19) 0.0324(7) Uani 1 1 d . U . . .
H32 H 0.809016 0.509213 0.686879 0.039 Uiso 1 1 calc R U . . .
C33 C 0.74013(15) 0.2846(3) 0.77560(18) 0.0272(6) Uani 1 1 d . U . . .
C34 C 0.75996(17) 0.3166(3) 0.8612(2) 0.0327(7) Uani 1 1 d . U . . .
C35 C 0.81757(19) 0.2414(4) 0.9181(2) 0.0425(8) Uani 1 1 d . U . . .
H35 H 0.832363 0.261302 0.976511 0.051 Uiso 1 1 calc R U . . .
C36 C 0.85290(18) 0.1391(4) 0.8900(3) 0.0445(9) Uani 1 1 d . U . . .
C37 C 0.83122(19) 0.1123(4) 0.8063(3) 0.0462(9) Uani 1 1 d . U . . .
H37 H 0.855227 0.042299 0.786922 0.055 Uiso 1 1 calc R U . . .
C38 C 0.77617(18) 0.1823(4) 0.7489(2) 0.0406(8) Uani 1 1 d . U . . .
C39 C 0.7545(3) 0.1514(6) 0.6553(3) 0.0812(16) Uani 1 1 d . U . . .
H39A H 0.700638 0.135326 0.632810 0.122 Uiso 1 1 calc R U . . .
H39B H 0.781335 0.071970 0.647039 0.122 Uiso 1 1 calc R U . . .
H39C H 0.767591 0.226858 0.625899 0.122 Uiso 1 1 calc R U . . .
C40 C 0.9151(2) 0.0608(5) 0.9514(3) 0.0700(13) Uani 1 1 d . U . . .
H40A H 0.962766 0.084125 0.943693 0.105 Uiso 1 1 calc R U . . .
H40B H 0.905768 -0.034555 0.941178 0.105 Uiso 1 1 calc R U . . .
H40C H 0.917104 0.081985 1.009116 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7234(2) 0.4238(4) 0.8950(3) 0.0575(10) Uani 1 1 d . U . . .
H41A H 0.720881 0.505112 0.861992 0.086 Uiso 1 1 calc R U . . .
H41B H 0.752466 0.440921 0.953979 0.086 Uiso 1 1 calc R U . . .
H41C H 0.672835 0.395995 0.891323 0.086 Uiso 1 1 calc R U . . .
F4A F 0.8446(14) 0.906(3) 0.3873(16) 0.068(5) Uani 0.100(5) 1 d D U P A 2
F5A F 0.9611(14) 0.897(3) 0.4399(19) 0.077(5) Uani 0.100(5) 1 d D U P A 2
F6A F 0.8997(18) 0.722(2) 0.3935(16) 0.069(5) Uani 0.100(5) 1 d D U P A 2
C8A C 0.8993(13) 0.832(2) 0.4366(15) 0.055(4) Uani 0.100(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.325(5) . ?
F2 C1 1.342(5) . ?
F3 C1 1.317(4) . ?
F4 C8 1.326(5) . ?
F5 C8 1.322(5) . ?
F6 C8 1.325(5) . ?
C8 C6 1.497(5) . ?
C1 C2 1.489(5) . ?
C2 C3 1.395(4) . ?
C2 C7 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 C5 1.401(4) . ?
C4 C9 1.495(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 C7 1.393(5) . ?
C6 C8A 1.48(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.470(4) . ?
C9 C32 1.370(4) . ?
C10 C11 1.423(4) . ?
C10 C23 1.394(4) . ?
C11 C12 1.387(4) . ?
C11 C20 1.433(4) . ?
C12 C13 1.360(4) . ?
C12 C31 1.423(4) . ?
C13 C14 1.378(4) . ?
C13 C29 1.426(4) . ?
C14 C15 1.414(4) . ?
C14 C19 1.418(4) . ?
C15 C16 1.417(4) . ?
C15 C27 1.424(4) . ?
C16 C17 1.438(5) . ?
C16 C24 1.414(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(4) . ?
C19 C20 1.451(4) . ?
C20 C21 1.424(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.412(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.372(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(4) . ?
C27 C28 1.453(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 C30 1.494(4) . ?
C30 C31 1.394(4) . ?
C30 C33 1.489(4) . ?
C31 C32 1.442(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(4) . ?
C33 C38 1.386(4) . ?
C34 C35 1.415(5) . ?
C34 C41 1.489(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 C37 1.357(6) . ?
C36 C40 1.512(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(5) . ?
C38 C39 1.521(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
F4A C8A 1.326(11) . ?
F5A C8A 1.322(11) . ?
F6A C8A 1.326(11) . ?

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
F4 C8 C6 112.0(4) . . ?
F5 C8 F4 104.8(4) . . ?
F5 C8 F6 107.7(4) . . ?
F5 C8 C6 112.5(4) . . ?
F6 C8 F4 106.3(4) . . ?
F6 C8 C6 112.9(3) . . ?
F1 C1 F2 104.5(3) . . ?
F1 C1 C2 112.7(3) . . ?
F2 C1 C2 112.3(3) . . ?
F3 C1 F1 108.0(3) . . ?
F3 C1 F2 105.2(3) . . ?
F3 C1 C2 113.5(3) . . ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 120.0(3) . . ?
C7 C2 C3 120.8(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C9 120.3(3) . . ?
C5 C4 C9 121.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 120.5(3) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 C8A 118.6(10) . . ?
C7 C6 C8 118.6(3) . . ?
C7 C6 C8A 120.5(10) . . ?
C2 C7 C6 118.7(3) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C10 C9 C4 119.2(3) . . ?
C32 C9 C4 117.6(3) . . ?
C32 C9 C10 123.2(3) . . ?
C11 C10 C9 117.1(3) . . ?
C23 C10 C9 126.7(3) . . ?
C23 C10 C11 116.1(3) . . ?
C10 C11 C20 124.9(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C20 118.0(3) . . ?
C11 C12 C31 127.8(3) . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 C31 109.8(3) . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 C29 109.8(3) . . ?
C14 C13 C29 127.5(3) . . ?
C13 C14 C15 116.1(3) . . ?
C13 C14 C19 119.1(3) . . ?
C15 C14 C19 124.7(3) . . ?
C14 C15 C16 118.3(3) . . ?
C14 C15 C27 119.4(3) . . ?
C16 C15 C27 122.3(3) . . ?
C15 C16 C17 117.2(3) . . ?
C24 C16 C15 118.0(3) . . ?
C24 C16 C17 124.7(3) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 122.9(3) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C18 114.9(3) . . ?
C14 C19 C20 118.8(3) . . ?
C18 C19 C20 126.3(3) . . ?
C11 C20 C19 119.5(3) . . ?
C21 C20 C11 115.5(3) . . ?
C21 C20 C19 125.0(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.8(3) . . ?
C23 C22 H22 118.6 . . ?
C10 C23 C22 120.4(3) . . ?
C10 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C16 C24 H24 120.1 . . ?
C25 C24 C16 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C15 C27 C28 121.2(3) . . ?
C26 C27 C15 117.0(3) . . ?
C26 C27 C28 121.7(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C13 C29 C30 105.1(3) . . ?
C28 C29 C13 116.1(3) . . ?
C28 C29 C30 138.6(3) . . ?
C31 C30 C29 107.2(3) . . ?
C31 C30 C33 126.1(3) . . ?
C33 C30 C29 126.5(3) . . ?
C12 C31 C32 114.2(3) . . ?
C30 C31 C12 108.1(3) . . ?
C30 C31 C32 137.6(3) . . ?
C9 C32 C31 120.6(3) . . ?
C9 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C30 117.3(3) . . ?
C38 C33 C30 122.3(3) . . ?
C38 C33 C34 120.3(3) . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 C41 123.6(3) . . ?
C35 C34 C41 118.8(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C40 120.6(4) . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 C40 120.7(4) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.4(3) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C39 119.2(3) . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 C39 120.9(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F4A C8A C6 114.1(18) . . ?
F5A C8A C6 112.6(19) . . ?
F5A C8A F4A 104.7(16) . . ?
F5A C8A F6A 106.0(16) . . ?
F6A C8A C6 113.1(17) . . ?
F6A C8A F4A 105.7(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 C3 -53.5(5) . . . . ?
F1 C1 C2 C7 126.4(4) . . . . ?
F2 C1 C2 C3 64.2(4) . . . . ?
F2 C1 C2 C7 -115.9(4) . . . . ?
F3 C1 C2 C3 -176.7(4) . . . . ?
F3 C1 C2 C7 3.2(6) . . . . ?
F4 C8 C6 C5 103.6(4) . . . . ?
F4 C8 C6 C7 -75.3(5) . . . . ?
F5 C8 C6 C5 -138.6(4) . . . . ?
F5 C8 C6 C7 42.6(6) . . . . ?
F6 C8 C6 C5 -16.4(6) . . . . ?
F6 C8 C6 C7 164.7(4) . . . . ?
C8 C6 C7 C2 178.6(3) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?
C1 C2 C7 C6 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C4 C9 177.8(3) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C3 C4 C9 C10 128.9(3) . . . . ?
C3 C4 C9 C32 -50.3(4) . . . . ?
C4 C5 C6 C8 -179.2(3) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C4 C5 C6 C8A 177.1(10) . . . . ?
C4 C9 C10 C11 -180.0(3) . . . . ?
C4 C9 C10 C23 -2.4(5) . . . . ?
C4 C9 C32 C31 -180.0(3) . . . . ?
C5 C4 C9 C10 -53.0(4) . . . . ?
C5 C4 C9 C32 127.8(3) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C5 C6 C8A F4A 54.4(19) . . . . ?
C5 C6 C8A F5A 173.4(16) . . . . ?
C5 C6 C8A F6A -66.5(19) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C7 C6 C8A F4A -128.2(16) . . . . ?
C7 C6 C8A F5A -9(2) . . . . ?
C7 C6 C8A F6A 111.0(18) . . . . ?
C9 C4 C5 C6 -177.5(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C9 C10 C11 C20 177.1(3) . . . . ?
C9 C10 C23 C22 -179.0(3) . . . . ?
C10 C9 C32 C31 0.9(5) . . . . ?
C10 C11 C12 C13 176.7(3) . . . . ?
C10 C11 C12 C31 2.2(4) . . . . ?
C10 C11 C20 C19 -175.7(3) . . . . ?
C10 C11 C20 C21 2.3(4) . . . . ?
C11 C10 C23 C22 -1.5(5) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C13 C29 -174.9(3) . . . . ?
C11 C12 C31 C30 174.6(3) . . . . ?
C11 C12 C31 C32 -2.1(5) . . . . ?
C11 C20 C21 C22 -1.7(5) . . . . ?
C12 C11 C20 C19 1.9(4) . . . . ?
C12 C11 C20 C21 179.9(3) . . . . ?
C12 C13 C14 C15 -174.3(3) . . . . ?
C12 C13 C14 C19 2.1(4) . . . . ?
C12 C13 C29 C28 175.6(3) . . . . ?
C12 C13 C29 C30 -0.3(4) . . . . ?
C12 C31 C32 C9 0.5(4) . . . . ?
C13 C12 C31 C30 -0.4(4) . . . . ?
C13 C12 C31 C32 -177.1(3) . . . . ?
C13 C14 C15 C16 177.8(3) . . . . ?
C13 C14 C15 C27 0.3(4) . . . . ?
C13 C14 C19 C18 -179.9(3) . . . . ?
C13 C14 C19 C20 -1.3(4) . . . . ?
C13 C29 C30 C31 0.1(4) . . . . ?
C13 C29 C30 C33 174.8(3) . . . . ?
C14 C13 C29 C28 1.9(5) . . . . ?
C14 C13 C29 C30 -174.0(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C14 C15 C16 C24 -177.1(3) . . . . ?
C14 C15 C27 C26 178.4(3) . . . . ?
C14 C15 C27 C28 0.2(5) . . . . ?
C14 C19 C20 C11 -0.7(4) . . . . ?
C14 C19 C20 C21 -178.5(3) . . . . ?
C15 C14 C19 C18 -3.8(4) . . . . ?
C15 C14 C19 C20 174.8(3) . . . . ?
C15 C16 C17 C18 -2.5(4) . . . . ?
C15 C16 C24 C25 -0.1(5) . . . . ?
C15 C27 C28 C29 0.3(5) . . . . ?
C16 C15 C27 C26 1.0(5) . . . . ?
C16 C15 C27 C28 -177.3(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C24 C25 C26 -1.6(5) . . . . ?
C17 C16 C24 C25 -178.6(3) . . . . ?
C17 C18 C19 C14 2.8(4) . . . . ?
C17 C18 C19 C20 -175.7(3) . . . . ?
C18 C19 C20 C11 177.7(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C14 C15 C16 1.6(4) . . . . ?
C19 C14 C15 C27 -175.9(3) . . . . ?
C19 C20 C21 C22 176.2(3) . . . . ?
C20 C11 C12 C13 -1.2(4) . . . . ?
C20 C11 C12 C31 -175.7(3) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C10 2.0(6) . . . . ?
C23 C10 C11 C12 -178.4(3) . . . . ?
C23 C10 C11 C20 -0.7(4) . . . . ?
C24 C16 C17 C18 176.0(3) . . . . ?
C24 C25 C26 C27 3.1(6) . . . . ?
C25 C26 C27 C15 -2.7(5) . . . . ?
C25 C26 C27 C28 175.5(3) . . . . ?
C26 C27 C28 C29 -177.8(3) . . . . ?
C27 C15 C16 C17 179.0(3) . . . . ?
C27 C15 C16 C24 0.4(4) . . . . ?
C27 C28 C29 C13 -1.3(5) . . . . ?
C27 C28 C29 C30 172.7(4) . . . . ?
C28 C29 C30 C31 -174.4(4) . . . . ?
C28 C29 C30 C33 0.4(7) . . . . ?
C29 C13 C14 C15 -1.4(5) . . . . ?
C29 C13 C14 C19 175.0(3) . . . . ?
C29 C30 C31 C12 0.2(4) . . . . ?
C29 C30 C31 C32 175.8(4) . . . . ?
C29 C30 C33 C34 -77.7(4) . . . . ?
C29 C30 C33 C38 105.8(4) . . . . ?
C30 C31 C32 C9 -174.9(4) . . . . ?
C30 C33 C34 C35 -176.4(3) . . . . ?
C30 C33 C34 C41 4.1(5) . . . . ?
C30 C33 C38 C37 176.5(3) . . . . ?
C30 C33 C38 C39 -2.4(5) . . . . ?
C31 C12 C13 C14 174.5(3) . . . . ?
C31 C12 C13 C29 0.5(4) . . . . ?
C31 C30 C33 C34 96.1(4) . . . . ?
C31 C30 C33 C38 -80.4(5) . . . . ?
C32 C9 C10 C11 -0.9(4) . . . . ?
C32 C9 C10 C23 176.7(3) . . . . ?
C33 C30 C31 C12 -174.6(3) . . . . ?
C33 C30 C31 C32 1.0(7) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C33 C38 C37 0.1(5) . . . . ?
C34 C33 C38 C39 -178.8(4) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C34 C35 C36 C40 179.2(3) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C36 C37 C38 C39 178.7(4) . . . . ?
C38 C33 C34 C35 0.2(4) . . . . ?
C38 C33 C34 C41 -179.2(3) . . . . ?
C40 C36 C37 C38 -178.9(4) . . . . ?
C41 C34 C35 C36 179.1(3) . . . . ?
C8A C6 C7 C2 -177.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_240406lu_lgpz013479_0m
_database_code_depnum_ccdc_archive 'CCDC 2528567'
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 F6 O2'
_chemical_formula_sum            'C42 H30 F6 O2'
_chemical_formula_weight         680.66
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.26(3)
_cell_length_b                   9.061(7)
_cell_length_c                   29.39(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.23(3)
_cell_angle_gamma                90
_cell_volume                     7160(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      50.82
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1762 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.4632.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.1876
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19306
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         7.055
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1983
_reflns_number_total             6301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00085(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.2402
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1125P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.3208
_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. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C41 \\sim F4A \\sim F5A \\sim F6A \\sim C41A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F2 \\sim F3 \\sim C1 \\sim F1A \\sim F2A \\sim F3A \\sim C1A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{F4A, F5A, F6A, C41A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{F4, F5, F6, C41}
{F1A, F2A, F3A, C1A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{F1, F2, F3, C1}
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C41A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C41)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C1A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C17(H17)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C19(H19), C22(H22), C24(H24), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8949(2) 0.3153(7) 0.7343(3) 0.125(2) Uani 1 1 d . . . . .
O2 O 0.8807(2) 0.5454(7) 0.7061(2) 0.135(2) Uani 1 1 d . . . . .
C2 C 0.4672(2) 0.4154(7) 0.4222(3) 0.0743(19) Uani 1 1 d . . . . .
C3 C 0.4500(2) 0.5604(8) 0.4101(3) 0.080(2) Uani 1 1 d . . . . .
H3 H 0.415279 0.579616 0.394987 0.096 Uiso 1 1 calc R U . . .
C4 C 0.4838(2) 0.6763(8) 0.4203(2) 0.077(2) Uani 1 1 d . . . . .
C5 C 0.5358(2) 0.6455(8) 0.4418(2) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.558681 0.725175 0.448813 0.097 Uiso 1 1 calc R U . . .
C6 C 0.5541(2) 0.5035(8) 0.4528(2) 0.0737(19) Uani 1 1 d . . . . .
C7 C 0.6085(2) 0.4753(7) 0.4752(3) 0.0701(18) Uani 1 1 d . . . . .
C8 C 0.6412(2) 0.5408(7) 0.4543(3) 0.0735(18) Uani 1 1 d . . . . .
C9 C 0.6921(2) 0.5103(7) 0.4782(3) 0.0687(18) Uani 1 1 d . . . . .
C10 C 0.7083(2) 0.4239(7) 0.5209(3) 0.0683(18) Uani 1 1 d . . . . .
C11 C 0.7596(2) 0.3864(7) 0.5478(2) 0.0670(17) Uani 1 1 d . . . . .
C12 C 0.7970(2) 0.4387(7) 0.5348(2) 0.0662(17) Uani 1 1 d . . . . .
C13 C 0.8467(2) 0.3945(8) 0.5652(3) 0.0732(19) Uani 1 1 d . . . . .
C14 C 0.8541(2) 0.3006(7) 0.6063(3) 0.0753(19) Uani 1 1 d . . . . .
C15 C 0.8144(2) 0.2527(7) 0.6171(3) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.820648 0.189296 0.644664 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7646(2) 0.2963(7) 0.5879(2) 0.0692(18) Uani 1 1 d . . . . .
C17 C 0.7125(2) 0.2686(7) 0.5884(2) 0.0703(18) Uani 1 1 d . . . . .
H17 H 0.704513 0.161898 0.580571 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6788(2) 0.3585(7) 0.5424(3) 0.0743(19) Uani 1 1 d . . . . .
C19 C 0.6268(2) 0.3852(7) 0.5171(3) 0.0718(18) Uani 1 1 d . . . . .
H19 H 0.604244 0.340861 0.528985 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7074(2) 0.2997(8) 0.6370(3) 0.0748(19) Uani 1 1 d . . . . .
C21 C 0.6932(2) 0.1822(8) 0.6602(3) 0.0779(19) Uani 1 1 d . . . . .
C22 C 0.6858(2) 0.2144(9) 0.7039(3) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.676425 0.136501 0.720072 0.108 Uiso 1 1 calc R U . . .
C23 C 0.6918(3) 0.3573(10) 0.7245(3) 0.088(2) Uani 1 1 d . . . . .
C24 C 0.7066(3) 0.4663(9) 0.7005(3) 0.089(2) Uani 1 1 d . . . . .
H24 H 0.712147 0.562760 0.714207 0.107 Uiso 1 1 calc R U . . .
C25 C 0.7136(2) 0.4415(8) 0.6572(3) 0.077(2) Uani 1 1 d . . . . .
C26 C 0.7317(3) 0.5744(7) 0.6357(3) 0.085(2) Uani 1 1 d . . . . .
H26A H 0.766751 0.560642 0.641528 0.127 Uiso 1 1 calc R U . . .
H26B H 0.727928 0.665236 0.652048 0.127 Uiso 1 1 calc R U . . .
H26C H 0.711788 0.581603 0.600075 0.127 Uiso 1 1 calc R U . . .
C27 C 0.6817(3) 0.3898(10) 0.7708(3) 0.113(3) Uani 1 1 d . . . . .
H27A H 0.712888 0.417314 0.798112 0.170 Uiso 1 1 calc R U . . .
H27B H 0.667932 0.301581 0.780002 0.170 Uiso 1 1 calc R U . . .
H27C H 0.657893 0.471175 0.763954 0.170 Uiso 1 1 calc R U . . .
C28 C 0.6863(3) 0.0270(7) 0.6421(3) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.657068 0.021066 0.610819 0.134 Uiso 1 1 calc R U . . .
H28B H 0.681430 -0.036896 0.666747 0.134 Uiso 1 1 calc R U . . .
H28C H 0.715833 -0.005208 0.636903 0.134 Uiso 1 1 calc R U . . .
C29 C 0.9065(2) 0.2603(8) 0.6426(3) 0.083(2) Uani 1 1 d . . . . .
H29A H 0.927209 0.235570 0.623946 0.099 Uiso 1 1 calc R U . . .
H29B H 0.904862 0.171794 0.661694 0.099 Uiso 1 1 calc R U . . .
C30 C 0.9310(3) 0.3871(10) 0.6787(3) 0.105(3) Uani 1 1 d . . . . .
H30A H 0.964903 0.357566 0.701550 0.126 Uiso 1 1 calc R U . . .
H30B H 0.934015 0.474750 0.659884 0.126 Uiso 1 1 calc R U . . .
C31 C 0.9002(4) 0.4258(13) 0.7081(4) 0.109(3) Uani 1 1 d . . . . .
C32 C 0.8845(2) 0.4488(8) 0.5502(3) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.918207 0.422194 0.568524 0.095 Uiso 1 1 calc R U . . .
C33 C 0.8723(2) 0.5398(8) 0.5093(3) 0.080(2) Uani 1 1 d . . . . .
H33 H 0.898198 0.573085 0.499970 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8225(2) 0.5858(7) 0.4805(3) 0.078(2) Uani 1 1 d . . . . .
H34 H 0.815638 0.652354 0.453669 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7840(2) 0.5316(7) 0.4924(3) 0.0743(19) Uani 1 1 d . . . . .
C36 C 0.7293(2) 0.5702(8) 0.4623(3) 0.0738(19) Uani 1 1 d . . . . .
C37 C 0.7124(3) 0.6566(8) 0.4200(3) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.735379 0.698684 0.408138 0.096 Uiso 1 1 calc R U . . .
C38 C 0.6620(3) 0.6810(7) 0.3952(3) 0.079(2) Uani 1 1 d . . . . .
H38 H 0.651185 0.738441 0.365785 0.095 Uiso 1 1 calc R U . . .
C39 C 0.6270(2) 0.6277(7) 0.4105(3) 0.0737(19) Uani 1 1 d . . . . .
H39 H 0.592818 0.648437 0.391827 0.088 Uiso 1 1 calc R U . . .
C40 C 0.5191(2) 0.3867(7) 0.4435(3) 0.079(2) Uani 1 1 d . . . . .
H40 H 0.530596 0.288256 0.451705 0.094 Uiso 1 1 calc R U . . .
C42 C 0.8631(4) 0.3416(12) 0.7610(4) 0.145(4) Uani 1 1 d . . . . .
H42A H 0.831194 0.381751 0.738171 0.218 Uiso 1 1 calc R U . . .
H42B H 0.879240 0.412247 0.787774 0.218 Uiso 1 1 calc R U . . .
H42C H 0.857496 0.248447 0.774899 0.218 Uiso 1 1 calc R U . . .
F1 F 0.4435(2) 0.2005(7) 0.4511(3) 0.117(2) Uani 0.789(8) 1 d D U P A 1
F2 F 0.3848(2) 0.3324(8) 0.3954(5) 0.154(3) Uani 0.789(8) 1 d D U P A 1
F3 F 0.4352(3) 0.2005(8) 0.3758(3) 0.114(2) Uani 0.789(8) 1 d D U P A 1
C1 C 0.4334(4) 0.2879(13) 0.4124(5) 0.102(3) Uani 0.789(8) 1 d D U P A 1
F1A F 0.4035(10) 0.310(3) 0.4404(9) 0.111(6) Uani 0.211(8) 1 d D U P A 2
F2A F 0.3902(11) 0.322(3) 0.3629(9) 0.120(6) Uani 0.211(8) 1 d D U P A 2
F3A F 0.4449(10) 0.173(3) 0.4091(15) 0.126(6) Uani 0.211(8) 1 d D U P A 2
C1A C 0.4275(12) 0.309(4) 0.4104(11) 0.111(5) Uani 0.211(8) 1 d D U P A 2
F4 F 0.4433(4) 0.8725(7) 0.4405(4) 0.140(3) Uani 0.764(8) 1 d D U P B 1
F5 F 0.4322(3) 0.8540(8) 0.3643(3) 0.150(4) Uani 0.764(8) 1 d D U P B 1
F6 F 0.5008(2) 0.9322(7) 0.4167(4) 0.122(3) Uani 0.764(8) 1 d D U P B 1
C41 C 0.4662(5) 0.8300(14) 0.4107(6) 0.112(3) Uani 0.764(8) 1 d D U P B 1
F4A F 0.4211(8) 0.854(3) 0.3986(15) 0.117(6) Uani 0.236(8) 1 d D U P B 2
F5A F 0.4793(11) 0.896(3) 0.3743(11) 0.144(6) Uani 0.236(8) 1 d D U P B 2
F6A F 0.4953(11) 0.919(3) 0.4485(10) 0.136(7) Uani 0.236(8) 1 d D U P B 2
C41A C 0.4699(10) 0.829(4) 0.4109(11) 0.122(5) Uani 0.236(8) 1 d D U P B 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
O1 C31 1.308(10) . ?
O1 C42 1.452(10) . ?
O2 C31 1.216(10) . ?
C2 C3 1.402(9) . ?
C2 C40 1.420(8) . ?
C2 C1 1.473(13) . ?
C2 C1A 1.44(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(9) . ?
C4 C5 1.427(8) . ?
C4 C41 1.473(14) . ?
C4 C41A 1.44(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(9) . ?
C6 C7 1.486(8) . ?
C6 C40 1.422(8) . ?
C7 C8 1.453(9) . ?
C7 C19 1.397(8) . ?
C8 C9 1.400(8) . ?
C8 C39 1.423(8) . ?
C9 C10 1.392(8) . ?
C9 C36 1.449(9) . ?
C10 C11 1.433(8) . ?
C10 C18 1.390(8) . ?
C11 C12 1.379(8) . ?
C11 C16 1.393(8) . ?
C12 C13 1.430(8) . ?
C12 C35 1.425(9) . ?
C13 C14 1.422(9) . ?
C13 C32 1.428(9) . ?
C14 C15 1.390(8) . ?
C14 C29 1.527(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.425(8) . ?
C16 C17 1.550(8) . ?
C17 H17 1.0000 . ?
C17 C18 1.553(8) . ?
C17 C20 1.519(9) . ?
C18 C19 1.425(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(9) . ?
C20 C25 1.396(9) . ?
C21 C22 1.413(9) . ?
C21 C28 1.489(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(10) . ?
C23 C24 1.379(10) . ?
C23 C27 1.530(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(9) . ?
C25 C26 1.546(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.536(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.431(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(8) . ?
C35 C36 1.534(9) . ?
C36 C37 1.384(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.359(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F1 C1 1.320(13) . ?
F2 C1 1.369(11) . ?
F3 C1 1.354(12) . ?
F1A C1A 1.33(2) . ?
F2A C1A 1.40(2) . ?
F3A C1A 1.34(2) . ?
F4 C41 1.354(13) . ?
F5 C41 1.351(15) . ?
F6 C41 1.331(11) . ?
F4A C41A 1.35(2) . ?
F5A C41A 1.35(2) . ?
F6A C41A 1.34(2) . ?

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
C31 O1 C42 116.2(8) . . ?
C3 C2 C40 119.9(6) . . ?
C3 C2 C1 122.7(7) . . ?
C3 C2 C1A 113.0(13) . . ?
C40 C2 C1 117.4(7) . . ?
C40 C2 C1A 127.1(14) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C41 120.4(7) . . ?
C3 C4 C41A 124.2(12) . . ?
C5 C4 C41 120.1(8) . . ?
C5 C4 C41A 116.3(13) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 C40 117.8(6) . . ?
C40 C6 C7 121.4(6) . . ?
C8 C7 C6 120.9(6) . . ?
C19 C7 C6 117.5(6) . . ?
C19 C7 C8 121.6(6) . . ?
C9 C8 C7 116.9(6) . . ?
C9 C8 C39 116.0(6) . . ?
C39 C8 C7 127.0(6) . . ?
C8 C9 C36 123.2(7) . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 C36 117.9(6) . . ?
C9 C10 C11 122.9(6) . . ?
C18 C10 C9 126.6(6) . . ?
C18 C10 C11 110.5(6) . . ?
C12 C11 C10 122.5(6) . . ?
C12 C11 C16 127.2(6) . . ?
C16 C11 C10 110.2(6) . . ?
C11 C12 C13 117.0(6) . . ?
C11 C12 C35 118.5(6) . . ?
C35 C12 C13 124.5(6) . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 C32 126.1(6) . . ?
C32 C13 C12 115.5(7) . . ?
C13 C14 C29 120.8(6) . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 C29 117.6(7) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(7) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 114.4(6) . . ?
C11 C16 C17 109.1(5) . . ?
C15 C16 C17 136.5(7) . . ?
C16 C17 H17 107.2 . . ?
C16 C17 C18 101.3(5) . . ?
C18 C17 H17 107.2 . . ?
C20 C17 C16 116.1(5) . . ?
C20 C17 H17 107.2 . . ?
C20 C17 C18 117.1(6) . . ?
C10 C18 C17 108.9(5) . . ?
C10 C18 C19 114.6(6) . . ?
C19 C18 C17 136.4(6) . . ?
C7 C19 C18 121.3(6) . . ?
C7 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C17 118.1(7) . . ?
C25 C20 C17 121.7(7) . . ?
C25 C20 C21 120.1(7) . . ?
C20 C21 C22 117.6(7) . . ?
C20 C21 C28 124.3(7) . . ?
C22 C21 C28 118.1(7) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.8(7) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C27 121.5(8) . . ?
C24 C23 C22 116.6(8) . . ?
C24 C23 C27 121.8(8) . . ?
C23 C24 H24 118.5 . . ?
C23 C24 C25 123.0(7) . . ?
C25 C24 H24 118.5 . . ?
C20 C25 C26 123.5(7) . . ?
C24 C25 C20 119.9(7) . . ?
C24 C25 C26 116.5(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 H29A 109.3 . . ?
C14 C29 H29B 109.3 . . ?
C14 C29 C30 111.7(6) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.2(6) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
O1 C31 C30 113.2(10) . . ?
O2 C31 O1 123.3(11) . . ?
O2 C31 C30 123.4(11) . . ?
C13 C32 H32 119.7 . . ?
C33 C32 C13 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.7(7) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.5 . . ?
C12 C35 C36 119.9(6) . . ?
C34 C35 C12 117.6(6) . . ?
C34 C35 C36 122.5(6) . . ?
C9 C36 C35 118.3(6) . . ?
C37 C36 C9 117.1(6) . . ?
C37 C36 C35 124.6(7) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(7) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 118.1 . . ?
C39 C38 C37 123.8(7) . . ?
C39 C38 H38 118.1 . . ?
C8 C39 H39 119.8 . . ?
C38 C39 C8 120.3(6) . . ?
C38 C39 H39 119.8 . . ?
C2 C40 C6 120.8(6) . . ?
C2 C40 H40 119.6 . . ?
C6 C40 H40 119.6 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F1 C1 C2 113.6(10) . . ?
F1 C1 F2 109.8(11) . . ?
F1 C1 F3 105.5(9) . . ?
F2 C1 C2 111.1(9) . . ?
F3 C1 C2 112.3(10) . . ?
F3 C1 F2 103.9(11) . . ?
F1A C1A C2 115(2) . . ?
F1A C1A F2A 105(2) . . ?
F1A C1A F3A 109(3) . . ?
F2A C1A C2 115(2) . . ?
F3A C1A C2 110(2) . . ?
F3A C1A F2A 102(2) . . ?
F4 C41 C4 111.7(10) . . ?
F5 C41 C4 114.1(11) . . ?
F5 C41 F4 104.6(12) . . ?
F6 C41 C4 116.3(10) . . ?
F6 C41 F4 105.1(12) . . ?
F6 C41 F5 103.9(11) . . ?
F4A C41A C4 114(2) . . ?
F4A C41A F5A 104(2) . . ?
F5A C41A C4 117(2) . . ?
F6A C41A C4 114(2) . . ?
F6A C41A F4A 108(3) . . ?
F6A C41A F5A 100(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
C2 C3 C4 C5 1.6(11) . . . . ?
C2 C3 C4 C41 -176.2(9) . . . . ?
C2 C3 C4 C41A -177.8(16) . . . . ?
C3 C2 C40 C6 -0.1(11) . . . . ?
C3 C2 C1 F1 -130.4(9) . . . . ?
C3 C2 C1 F2 -6.1(16) . . . . ?
C3 C2 C1 F3 109.9(10) . . . . ?
C3 C2 C1A F1A -74(3) . . . . ?
C3 C2 C1A F2A 48(3) . . . . ?
C3 C2 C1A F3A 162(2) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C3 C4 C41 F4 66.1(15) . . . . ?
C3 C4 C41 F5 -52.3(15) . . . . ?
C3 C4 C41 F6 -173.3(11) . . . . ?
C3 C4 C41A F4A 10(3) . . . . ?
C3 C4 C41A F5A -111(2) . . . . ?
C3 C4 C41A F6A 134(2) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C4 C5 C6 C40 -2.0(11) . . . . ?
C5 C4 C41 F4 -111.7(11) . . . . ?
C5 C4 C41 F5 129.9(10) . . . . ?
C5 C4 C41 F6 8.9(17) . . . . ?
C5 C4 C41A F4A -169(2) . . . . ?
C5 C4 C41A F5A 70(3) . . . . ?
C5 C4 C41A F6A -46(3) . . . . ?
C5 C6 C7 C8 -48.9(10) . . . . ?
C5 C6 C7 C19 130.3(7) . . . . ?
C5 C6 C40 C2 1.9(11) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C6 C7 C8 C39 -4.3(10) . . . . ?
C6 C7 C19 C18 -176.7(6) . . . . ?
C7 C6 C40 C2 -180.0(6) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
C7 C8 C9 C36 -178.7(6) . . . . ?
C7 C8 C39 C38 -179.5(6) . . . . ?
C8 C7 C19 C18 2.6(10) . . . . ?
C8 C9 C10 C11 179.8(6) . . . . ?
C8 C9 C10 C18 2.0(10) . . . . ?
C8 C9 C36 C35 178.5(6) . . . . ?
C8 C9 C36 C37 -2.7(10) . . . . ?
C9 C8 C39 C38 -2.7(9) . . . . ?
C9 C10 C11 C12 3.0(10) . . . . ?
C9 C10 C11 C16 -178.5(6) . . . . ?
C9 C10 C18 C17 178.3(6) . . . . ?
C9 C10 C18 C19 0.2(10) . . . . ?
C9 C36 C37 C38 -0.3(10) . . . . ?
C10 C9 C36 C35 1.6(9) . . . . ?
C10 C9 C36 C37 -179.6(6) . . . . ?
C10 C11 C12 C13 179.2(6) . . . . ?
C10 C11 C12 C35 -1.1(9) . . . . ?
C10 C11 C16 C15 179.9(5) . . . . ?
C10 C11 C16 C17 0.4(7) . . . . ?
C10 C18 C19 C7 -2.4(9) . . . . ?
C11 C10 C18 C17 0.3(7) . . . . ?
C11 C10 C18 C19 -177.9(6) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C11 C12 C13 C32 179.1(6) . . . . ?
C11 C12 C35 C34 178.7(6) . . . . ?
C11 C12 C35 C36 -0.4(9) . . . . ?
C11 C16 C17 C18 -0.2(7) . . . . ?
C11 C16 C17 C20 -128.2(6) . . . . ?
C12 C11 C16 C15 -1.7(10) . . . . ?
C12 C11 C16 C17 178.8(6) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C12 C13 C14 C29 -174.7(6) . . . . ?
C12 C13 C32 C33 1.0(9) . . . . ?
C12 C35 C36 C9 0.2(9) . . . . ?
C12 C35 C36 C37 -178.5(6) . . . . ?
C13 C12 C35 C34 -1.6(10) . . . . ?
C13 C12 C35 C36 179.3(6) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C13 C14 C29 C30 77.0(8) . . . . ?
C13 C32 C33 C34 0.9(10) . . . . ?
C14 C13 C32 C33 179.9(6) . . . . ?
C14 C15 C16 C11 1.4(9) . . . . ?
C14 C15 C16 C17 -179.2(7) . . . . ?
C14 C29 C30 C31 59.5(9) . . . . ?
C15 C14 C29 C30 -97.7(8) . . . . ?
C15 C16 C17 C18 -179.6(7) . . . . ?
C15 C16 C17 C20 52.4(10) . . . . ?
C16 C11 C12 C13 1.0(10) . . . . ?
C16 C11 C12 C35 -179.3(6) . . . . ?
C16 C17 C18 C10 0.0(7) . . . . ?
C16 C17 C18 C19 177.5(7) . . . . ?
C16 C17 C20 C21 -120.0(6) . . . . ?
C16 C17 C20 C25 63.6(8) . . . . ?
C17 C18 C19 C7 -179.8(7) . . . . ?
C17 C20 C21 C22 -176.5(6) . . . . ?
C17 C20 C21 C28 4.4(10) . . . . ?
C17 C20 C25 C24 177.3(6) . . . . ?
C17 C20 C25 C26 -7.1(10) . . . . ?
C18 C10 C11 C12 -178.9(6) . . . . ?
C18 C10 C11 C16 -0.4(8) . . . . ?
C18 C17 C20 C21 120.2(7) . . . . ?
C18 C17 C20 C25 -56.2(8) . . . . ?
C19 C7 C8 C9 -0.3(9) . . . . ?
C19 C7 C8 C39 176.5(6) . . . . ?
C20 C17 C18 C10 127.4(6) . . . . ?
C20 C17 C18 C19 -55.1(10) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C21 C20 C25 C24 1.0(10) . . . . ?
C21 C20 C25 C26 176.7(6) . . . . ?
C21 C22 C23 C24 -1.4(10) . . . . ?
C21 C22 C23 C27 177.8(6) . . . . ?
C22 C23 C24 C25 2.4(11) . . . . ?
C23 C24 C25 C20 -2.3(11) . . . . ?
C23 C24 C25 C26 -178.2(6) . . . . ?
C25 C20 C21 C22 -0.1(9) . . . . ?
C25 C20 C21 C28 -179.2(6) . . . . ?
C27 C23 C24 C25 -176.7(7) . . . . ?
C28 C21 C22 C23 179.5(6) . . . . ?
C29 C14 C15 C16 174.1(6) . . . . ?
C29 C30 C31 O1 59.8(9) . . . . ?
C29 C30 C31 O2 -117.4(9) . . . . ?
C32 C13 C14 C15 -179.1(6) . . . . ?
C32 C13 C14 C29 6.4(10) . . . . ?
C32 C33 C34 C35 -3.2(10) . . . . ?
C33 C34 C35 C12 3.4(9) . . . . ?
C33 C34 C35 C36 -177.5(6) . . . . ?
C34 C35 C36 C9 -178.9(6) . . . . ?
C34 C35 C36 C37 2.4(10) . . . . ?
C35 C12 C13 C14 -179.7(6) . . . . ?
C35 C12 C13 C32 -0.7(9) . . . . ?
C35 C36 C37 C38 178.5(6) . . . . ?
C36 C9 C10 C11 -3.2(9) . . . . ?
C36 C9 C10 C18 179.0(6) . . . . ?
C36 C37 C38 C39 1.6(10) . . . . ?
C37 C38 C39 C8 -0.1(10) . . . . ?
C39 C8 C9 C10 -179.0(6) . . . . ?
C39 C8 C9 C36 4.1(9) . . . . ?
C40 C2 C3 C4 -1.7(11) . . . . ?
C40 C2 C1 F1 51.1(13) . . . . ?
C40 C2 C1 F2 175.5(10) . . . . ?
C40 C2 C1 F3 -68.5(13) . . . . ?
C40 C2 C1A F1A 107(2) . . . . ?
C40 C2 C1A F2A -132(2) . . . . ?
C40 C2 C1A F3A -17(3) . . . . ?
C40 C6 C7 C8 133.0(7) . . . . ?
C40 C6 C7 C19 -47.7(9) . . . . ?
C42 O1 C31 O2 1.0(13) . . . . ?
C42 O1 C31 C30 -176.2(7) . . . . ?
C1 C2 C3 C4 179.9(9) . . . . ?
C1 C2 C40 C6 178.4(9) . . . . ?
C1A C2 C3 C4 178.5(13) . . . . ?
C1A C2 C40 C6 179.6(15) . . . . ?
C41 C4 C5 C6 178.1(9) . . . . ?
C41A C4 C5 C6 179.7(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.087 0.250 235.2 26.5 ?
2 0.000 -0.615 0.750 235.2 26.5 ?
3 0.500 -0.415 0.750 235.2 26.5 ?
4 0.500 -0.685 0.250 235.2 26.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT026_240406lu_lgpz013479_0m 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        31% Check
RESPONSE: The crystal was weakly diffracting even on MetalJet X-ray source
at low temperature.  
;
_vrf_PLAT340_240406lu_lgpz013479_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01048 Ang.
RESPONSE: Due to poor crystallinity and weak diffraction.
;
_vrf_PLAT910_240406lu_lgpz013479_0m 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note
RESPONSE:  A full set of data was collected, however the scans with
significant errors were excluded in the SCALE process. This is due to poor
crystallinity and weak diffraction.
;
