# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3-FIDO_sq5
_database_code_depnum_ccdc_archive 'CCDC 2364009'
loop_
_audit_author_name
_audit_author_address
'Shinobu Aoyagi'
;Nagoya City University
Japan
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H3 F3 O'
_chemical_formula_weight         892.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'

_cell_length_a                   17.3452(8)
_cell_length_b                   10.0730(4)
_cell_length_c                   19.9427(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.496(4)
_cell_angle_gamma                90
_cell_volume                     3484.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      1.9960
_cell_measurement_theta_max      24.9370

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL41XU'
_diffrn_measurement_device_type  'EIGER2 16M Xe'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10860
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10860
_reflns_number_gt                3639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1788P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10860
_refine_ls_number_parameters     650
_refine_ls_number_restraints     1557
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.1141
_refine_ls_wR_factor_ref         0.3127
_refine_ls_wR_factor_gt          0.2959
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.810
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004

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 0.5013(4) 0.5636(7) 0.5755(4) 0.118(2) Uani 1 1 d . U . . .
F2 F 0.5579(3) 0.6913(6) 0.6450(4) 0.113(2) Uani 1 1 d . U . . .
F3 F 0.5159(4) 0.5104(9) 0.6767(5) 0.142(3) Uani 1 1 d . U . . .
O1 O 0.8980(4) 0.3181(7) 0.5823(4) 0.0813(19) Uani 1 1 d . U . . .
C1 C 0.6908(5) 0.2663(9) 0.4277(5) 0.062(2) Uani 1 1 d . U . . .
C2 C 0.7142(5) 0.2310(10) 0.5002(4) 0.065(2) Uani 1 1 d . U . . .
C3 C 0.6648(5) 0.1083(10) 0.5123(4) 0.063(2) Uani 1 1 d . U . . .
C4 C 0.6014(5) 0.1049(10) 0.4628(4) 0.064(2) Uani 1 1 d . U . . .
C5 C 0.6180(5) 0.1995(8) 0.4116(5) 0.060(2) Uani 1 1 d . U . . .
C6 C 0.5997(6) 0.1717(10) 0.3442(5) 0.071(2) Uani 1 1 d . U . . .
C7 C 0.6519(6) 0.2076(10) 0.2923(5) 0.067(2) Uani 1 1 d . U . . .
C8 C 0.7207(6) 0.2615(10) 0.3074(5) 0.068(2) Uani 1 1 d . U . . .
C9 C 0.7408(5) 0.2944(8) 0.3774(5) 0.062(2) Uani 1 1 d . U . . .
C10 C 0.8256(5) 0.2700(10) 0.3867(5) 0.066(2) Uani 1 1 d . U . . .
C11 C 0.8517(5) 0.2185(10) 0.4462(4) 0.064(2) Uani 1 1 d . U . . .
C12 C 0.8041(5) 0.2046(10) 0.5091(4) 0.065(2) Uani 1 1 d . U . . .
C13 C 0.8253(5) 0.0636(10) 0.5295(4) 0.064(2) Uani 1 1 d . U . . .
C14 C 0.7708(5) -0.0257(10) 0.5503(4) 0.062(2) Uani 1 1 d . U . . .
C15 C 0.6900(5) -0.0049(9) 0.5420(4) 0.0571(19) Uani 1 1 d . U . . .
C16 C 0.6550(6) -0.1291(10) 0.5245(4) 0.068(2) Uani 1 1 d . U . . .
C17 C 0.5920(5) -0.1405(10) 0.4774(5) 0.068(2) Uani 1 1 d . U . . .
C18 C 0.5662(5) -0.0184(10) 0.4458(5) 0.068(2) Uani 1 1 d . U . . .
C19 C 0.5479(5) -0.0439(11) 0.3786(5) 0.071(2) Uani 1 1 d . U . . .
C20 C 0.5631(5) 0.0444(10) 0.3276(5) 0.067(2) Uani 1 1 d . U . . .
C21 C 0.5931(5) 0.0015(11) 0.2650(5) 0.072(2) Uani 1 1 d . U . . .
C22 C 0.6472(5) 0.1010(11) 0.2424(5) 0.073(2) Uani 1 1 d . U . . .
C23 C 0.7166(6) 0.0605(11) 0.2117(5) 0.073(2) Uani 1 1 d . U . . .
C24 C 0.7891(6) 0.1245(10) 0.2274(4) 0.067(2) Uani 1 1 d . U . . .
C25 C 0.7911(6) 0.2209(9) 0.2750(4) 0.065(2) Uani 1 1 d . U . . .
C26 C 0.8539(6) 0.2276(10) 0.3243(5) 0.068(2) Uani 1 1 d . U . . .
C27 C 0.9119(5) 0.1313(10) 0.3201(5) 0.067(2) Uani 1 1 d . U . . .
C28 C 0.9399(5) 0.0746(10) 0.3846(5) 0.068(2) Uani 1 1 d . U . . .
C29 C 0.9113(5) 0.1172(10) 0.4447(5) 0.068(2) Uani 1 1 d . U . . .
C30 C 0.8944(5) 0.0212(11) 0.4976(5) 0.067(2) Uani 1 1 d . U . . .
C31 C 0.9084(5) -0.1126(11) 0.4862(5) 0.072(2) Uani 1 1 d . U . . .
C32 C 0.8522(6) -0.2090(10) 0.5074(5) 0.071(2) Uani 1 1 d . U . . .
C33 C 0.7846(6) -0.1673(10) 0.5385(4) 0.066(2) Uani 1 1 d . U . . .
C34 C 0.7139(6) -0.2299(9) 0.5224(4) 0.066(2) Uani 1 1 d . U . . .
C35 C 0.7103(6) -0.3326(9) 0.4746(5) 0.068(2) Uani 1 1 d . U . . .
C36 C 0.6471(6) -0.3378(10) 0.4267(5) 0.069(2) Uani 1 1 d . U . . .
C37 C 0.5886(5) -0.2409(10) 0.4304(5) 0.066(2) Uani 1 1 d . U . . .
C38 C 0.5617(5) -0.1886(10) 0.3680(5) 0.074(2) Uani 1 1 d . U . . .
C39 C 0.5907(5) -0.2281(11) 0.3056(5) 0.077(2) Uani 1 1 d . U . . .
C40 C 0.6070(5) -0.1292(11) 0.2532(5) 0.073(2) Uani 1 1 d . U . . .
C41 C 0.6763(6) -0.1735(10) 0.2199(4) 0.070(2) Uani 1 1 d . U . . .
C42 C 0.7318(6) -0.0791(10) 0.1991(4) 0.070(2) Uani 1 1 d . U . . .
C43 C 0.8116(6) -0.1006(11) 0.2080(4) 0.069(2) Uani 1 1 d . U . . .
C44 C 0.8474(6) 0.0285(11) 0.2251(4) 0.071(2) Uani 1 1 d . U . . .
C45 C 0.9074(6) 0.0288(11) 0.2723(5) 0.073(2) Uani 1 1 d . U . . .
C46 C 0.9354(5) -0.0928(10) 0.3038(5) 0.065(2) Uani 1 1 d . U . . .
C47 C 0.9546(5) -0.0675(11) 0.3720(5) 0.070(2) Uani 1 1 d . U . . .
C48 C 0.9394(5) -0.1601(10) 0.4226(5) 0.065(2) Uani 1 1 d . U . . .
C49 C 0.9031(5) -0.2839(10) 0.4052(5) 0.070(2) Uani 1 1 d . U . . .
C50 C 0.8503(6) -0.3165(10) 0.4580(5) 0.069(2) Uani 1 1 d . U . . .
C51 C 0.7805(6) -0.3729(9) 0.4443(5) 0.070(2) Uani 1 1 d . U . . .
C52 C 0.7572(5) -0.4026(7) 0.3732(4) 0.060(2) Uani 1 1 d . U . . .
C53 C 0.6780(6) -0.3801(10) 0.3659(5) 0.072(2) Uani 1 1 d . U . . .
C54 C 0.6499(5) -0.3275(10) 0.3042(5) 0.068(2) Uani 1 1 d . U . . .
C55 C 0.7033(6) -0.2928(9) 0.2525(5) 0.067(2) Uani 1 1 d . U . . .
C56 C 0.7820(5) -0.3153(9) 0.2608(4) 0.064(2) Uani 1 1 d . U . . .
C57 C 0.8371(6) -0.2191(10) 0.2378(5) 0.070(2) Uani 1 1 d . U . . .
C58 C 0.9002(5) -0.2124(9) 0.2876(4) 0.061(2) Uani 1 1 d . U . . .
C59 C 0.8850(5) -0.3126(9) 0.3399(4) 0.060(2) Uani 1 1 d . U . . .
C60 C 0.8105(6) -0.3730(10) 0.3243(5) 0.072(2) Uani 1 1 d . U . . .
C61 C 0.6983(5) 0.3446(10) 0.5499(5) 0.069(2) Uani 1 1 d . U . . .
C62 C 0.7661(5) 0.3858(10) 0.5817(5) 0.067(2) Uani 1 1 d . U . . .
C63 C 0.8303(5) 0.3113(9) 0.5631(5) 0.062(2) Uani 1 1 d . U . . .
C64 C 0.6252(5) 0.4025(9) 0.5633(4) 0.057(2) Uani 1 1 d . U . . .
H64 H 0.579570 0.372380 0.541425 0.068 Uiso 1 1 calc R U . . .
C65 C 0.6237(5) 0.5028(10) 0.6088(5) 0.068(2) Uani 1 1 d . U . . .
C66 C 0.6930(5) 0.5509(9) 0.6404(4) 0.064(2) Uani 1 1 d . U . . .
H66 H 0.689124 0.623236 0.670709 0.077 Uiso 1 1 calc R U . . .
C67 C 0.7658(5) 0.4964(10) 0.6288(4) 0.070(2) Uani 1 1 d . U . . .
H67 H 0.811408 0.528854 0.649886 0.084 Uiso 1 1 calc R U . . .
C68 C 0.5521(6) 0.5675(10) 0.6259(6) 0.074(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C68 1.332(13) . ?
F2 C68 1.308(11) . ?
F3 C68 1.327(12) . ?
O1 C63 1.234(11) . ?
C1 C9 1.362(12) . ?
C1 C5 1.463(13) . ?
C1 C2 1.539(13) . ?
C2 C3 1.525(13) . ?
C2 C61 1.541(13) . ?
C2 C12 1.590(14) . ?
C3 C15 1.355(12) . ?
C3 C4 1.472(13) . ?
C4 C18 1.423(13) . ?
C4 C5 1.427(13) . ?
C5 C6 1.406(13) . ?
C6 C7 1.428(13) . ?
C6 C20 1.467(14) . ?
C7 C8 1.342(14) . ?
C7 C22 1.466(14) . ?
C8 C25 1.447(13) . ?
C8 C9 1.473(14) . ?
C9 C10 1.502(13) . ?
C10 C11 1.369(13) . ?
C10 C26 1.408(13) . ?
C11 C29 1.452(13) . ?
C11 C12 1.515(12) . ?
C12 C13 1.521(14) . ?
C12 C63 1.584(13) . ?
C13 C14 1.372(13) . ?
C13 C30 1.428(13) . ?
C14 C15 1.427(12) . ?
C14 C33 1.465(14) . ?
C15 C16 1.433(13) . ?
C16 C34 1.442(13) . ?
C16 C17 1.439(15) . ?
C17 C37 1.380(13) . ?
C17 C18 1.450(14) . ?
C18 C19 1.397(14) . ?
C19 C20 1.380(14) . ?
C19 C38 1.493(14) . ?
C20 C21 1.422(13) . ?
C21 C40 1.360(15) . ?
C21 C22 1.448(15) . ?
C22 C23 1.416(14) . ?
C23 C24 1.445(14) . ?
C23 C42 1.453(14) . ?
C24 C25 1.358(13) . ?
C24 C44 1.402(14) . ?
C25 C26 1.462(14) . ?
C26 C27 1.401(14) . ?
C27 C45 1.407(14) . ?
C27 C28 1.484(14) . ?
C28 C29 1.370(13) . ?
C28 C47 1.476(13) . ?
C29 C30 1.462(13) . ?
C30 C31 1.388(15) . ?
C31 C32 1.442(14) . ?
C31 C48 1.461(14) . ?
C32 C33 1.396(13) . ?
C32 C50 1.463(14) . ?
C33 C34 1.414(14) . ?
C34 C35 1.407(13) . ?
C35 C51 1.423(13) . ?
C35 C36 1.448(15) . ?
C36 C53 1.398(13) . ?
C36 C37 1.410(14) . ?
C37 C38 1.426(15) . ?
C38 C39 1.404(14) . ?
C39 C54 1.434(14) . ?
C39 C40 1.473(15) . ?
C40 C41 1.448(13) . ?
C41 C42 1.417(14) . ?
C41 C55 1.443(14) . ?
C42 C43 1.410(14) . ?
C43 C57 1.404(14) . ?
C43 C44 1.480(15) . ?
C44 C45 1.397(14) . ?
C45 C46 1.457(14) . ?
C46 C58 1.387(13) . ?
C46 C47 1.422(14) . ?
C47 C48 1.401(14) . ?
C48 C49 1.438(13) . ?
C49 C59 1.368(13) . ?
C49 C50 1.441(13) . ?
C50 C51 1.363(14) . ?
C51 C52 1.501(13) . ?
C52 C60 1.382(12) . ?
C52 C53 1.400(13) . ?
C53 C54 1.422(15) . ?
C54 C55 1.434(13) . ?
C55 C56 1.394(13) . ?
C56 C57 1.438(13) . ?
C56 C60 1.473(13) . ?
C57 C58 1.473(14) . ?
C58 C59 1.476(12) . ?
C59 C60 1.459(13) . ?
C61 C62 1.394(14) . ?
C61 C64 1.422(13) . ?
C62 C63 1.397(13) . ?
C62 C67 1.457(14) . ?
C64 C65 1.359(12) . ?
C65 C66 1.436(13) . ?
C65 C68 1.446(13) . ?
C66 C67 1.399(12) . ?

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
C9 C1 C5 119.2(9) . . ?
C9 C1 C2 125.1(8) . . ?
C5 C1 C2 108.7(7) . . ?
C3 C2 C1 101.1(7) . . ?
C3 C2 C61 113.3(7) . . ?
C1 C2 C61 112.7(8) . . ?
C3 C2 C12 113.5(9) . . ?
C1 C2 C12 113.3(6) . . ?
C61 C2 C12 103.5(7) . . ?
C15 C3 C4 120.6(9) . . ?
C15 C3 C2 124.9(8) . . ?
C4 C3 C2 109.3(8) . . ?
C18 C4 C5 120.1(8) . . ?
C18 C4 C3 119.7(9) . . ?
C5 C4 C3 108.1(8) . . ?
C6 C5 C4 120.3(9) . . ?
C6 C5 C1 119.2(8) . . ?
C4 C5 C1 109.2(8) . . ?
C5 C6 C7 120.2(9) . . ?
C5 C6 C20 119.0(9) . . ?
C7 C6 C20 109.4(8) . . ?
C8 C7 C6 120.5(9) . . ?
C8 C7 C22 119.6(8) . . ?
C6 C7 C22 105.9(9) . . ?
C7 C8 C25 122.5(10) . . ?
C7 C8 C9 120.4(8) . . ?
C25 C8 C9 107.0(8) . . ?
C1 C9 C8 120.3(9) . . ?
C1 C9 C10 120.3(8) . . ?
C8 C9 C10 107.7(7) . . ?
C11 C10 C26 122.4(9) . . ?
C11 C10 C9 119.0(8) . . ?
C26 C10 C9 106.8(8) . . ?
C10 C11 C29 118.6(8) . . ?
C10 C11 C12 125.1(9) . . ?
C29 C11 C12 110.2(8) . . ?
C11 C12 C13 100.1(8) . . ?
C11 C12 C63 110.2(8) . . ?
C13 C12 C63 112.6(7) . . ?
C11 C12 C2 115.6(8) . . ?
C13 C12 C2 114.9(8) . . ?
C63 C12 C2 103.8(7) . . ?
C14 C13 C30 121.4(9) . . ?
C14 C13 C12 121.9(8) . . ?
C30 C13 C12 111.3(8) . . ?
C13 C14 C15 123.2(9) . . ?
C13 C14 C33 118.4(8) . . ?
C15 C14 C33 106.6(8) . . ?
C3 C15 C14 119.2(8) . . ?
C3 C15 C16 119.6(8) . . ?
C14 C15 C16 108.3(8) . . ?
C15 C16 C34 108.8(9) . . ?
C15 C16 C17 123.1(9) . . ?
C34 C16 C17 117.3(9) . . ?
C37 C17 C16 122.0(10) . . ?
C37 C17 C18 108.4(9) . . ?
C16 C17 C18 116.4(9) . . ?
C19 C18 C4 118.8(9) . . ?
C19 C18 C17 109.1(9) . . ?
C4 C18 C17 120.4(9) . . ?
C20 C19 C18 123.0(9) . . ?
C20 C19 C38 119.5(9) . . ?
C18 C19 C38 106.2(9) . . ?
C19 C20 C21 121.6(9) . . ?
C19 C20 C6 118.8(9) . . ?
C21 C20 C6 107.7(9) . . ?
C40 C21 C20 120.9(10) . . ?
C40 C21 C22 120.0(9) . . ?
C20 C21 C22 107.7(9) . . ?
C23 C22 C21 119.4(10) . . ?
C23 C22 C7 117.5(9) . . ?
C21 C22 C7 109.2(9) . . ?
C22 C23 C24 121.2(10) . . ?
C22 C23 C42 120.7(10) . . ?
C24 C23 C42 108.1(9) . . ?
C25 C24 C44 120.1(9) . . ?
C25 C24 C23 119.3(9) . . ?
C44 C24 C23 108.2(9) . . ?
C24 C25 C8 119.8(10) . . ?
C24 C25 C26 121.2(9) . . ?
C8 C25 C26 108.3(8) . . ?
C27 C26 C10 121.2(9) . . ?
C27 C26 C25 117.3(9) . . ?
C10 C26 C25 110.2(9) . . ?
C26 C27 C45 120.8(9) . . ?
C26 C27 C28 116.4(8) . . ?
C45 C27 C28 108.7(9) . . ?
C29 C28 C47 121.1(9) . . ?
C29 C28 C27 121.3(9) . . ?
C47 C28 C27 106.3(8) . . ?
C28 C29 C11 120.0(9) . . ?
C28 C29 C30 120.0(10) . . ?
C11 C29 C30 107.7(8) . . ?
C31 C30 C13 120.8(9) . . ?
C31 C30 C29 119.2(9) . . ?
C13 C30 C29 107.3(8) . . ?
C30 C31 C32 119.1(9) . . ?
C30 C31 C48 121.7(9) . . ?
C32 C31 C48 106.8(9) . . ?
C33 C32 C31 120.0(9) . . ?
C33 C32 C50 120.5(9) . . ?
C31 C32 C50 108.2(9) . . ?
C32 C33 C34 119.6(9) . . ?
C32 C33 C14 120.3(9) . . ?
C34 C33 C14 109.2(8) . . ?
C35 C34 C33 121.0(9) . . ?
C35 C34 C16 120.6(9) . . ?
C33 C34 C16 107.1(9) . . ?
C34 C35 C51 117.7(9) . . ?
C34 C35 C36 120.1(9) . . ?
C51 C35 C36 110.8(9) . . ?
C53 C36 C37 122.5(9) . . ?
C53 C36 C35 106.8(9) . . ?
C37 C36 C35 118.8(9) . . ?
C17 C37 C36 121.1(9) . . ?
C17 C37 C38 109.5(9) . . ?
C36 C37 C38 116.2(8) . . ?
C39 C38 C37 123.5(10) . . ?
C39 C38 C19 117.5(10) . . ?
C37 C38 C19 106.8(9) . . ?
C38 C39 C54 118.5(10) . . ?
C38 C39 C40 120.6(10) . . ?
C54 C39 C40 108.4(8) . . ?
C21 C40 C41 121.8(10) . . ?
C21 C40 C39 119.8(9) . . ?
C41 C40 C39 106.4(9) . . ?
C42 C41 C55 118.2(9) . . ?
C42 C41 C40 119.7(9) . . ?
C55 C41 C40 108.5(9) . . ?
C43 C42 C41 121.9(10) . . ?
C43 C42 C23 107.8(9) . . ?
C41 C42 C23 118.3(9) . . ?
C57 C43 C42 119.3(9) . . ?
C57 C43 C44 121.2(9) . . ?
C42 C43 C44 107.8(9) . . ?
C45 C44 C24 120.7(9) . . ?
C45 C44 C43 117.8(10) . . ?
C24 C44 C43 108.1(9) . . ?
C44 C45 C27 119.7(10) . . ?
C44 C45 C46 122.1(10) . . ?
C27 C45 C46 108.0(9) . . ?
C58 C46 C47 118.5(9) . . ?
C58 C46 C45 119.1(9) . . ?
C47 C46 C45 109.6(9) . . ?
C48 C47 C46 121.7(10) . . ?
C48 C47 C28 119.3(8) . . ?
C46 C47 C28 107.3(9) . . ?
C47 C48 C49 119.2(9) . . ?
C47 C48 C31 118.7(9) . . ?
C49 C48 C31 109.3(8) . . ?
C59 C49 C50 120.4(9) . . ?
C59 C49 C48 120.6(9) . . ?
C50 C49 C48 107.5(8) . . ?
C51 C50 C49 121.2(9) . . ?
C51 C50 C32 117.3(9) . . ?
C49 C50 C32 108.2(9) . . ?
C50 C51 C35 123.8(10) . . ?
C50 C51 C52 120.3(8) . . ?
C35 C51 C52 103.5(9) . . ?
C60 C52 C53 123.6(9) . . ?
C60 C52 C51 116.6(9) . . ?
C53 C52 C51 108.8(7) . . ?
C36 C53 C52 110.0(9) . . ?
C36 C53 C54 120.5(10) . . ?
C52 C53 C54 118.6(8) . . ?
C53 C54 C55 119.6(9) . . ?
C53 C54 C39 118.9(8) . . ?
C55 C54 C39 108.1(9) . . ?
C56 C55 C54 120.9(9) . . ?
C56 C55 C41 120.2(9) . . ?
C54 C55 C41 108.5(9) . . ?
C55 C56 C57 120.4(9) . . ?
C55 C56 C60 119.2(8) . . ?
C57 C56 C60 108.7(8) . . ?
C43 C57 C56 120.0(9) . . ?
C43 C57 C58 118.5(9) . . ?
C56 C57 C58 107.9(8) . . ?
C46 C58 C57 121.2(9) . . ?
C46 C58 C59 120.7(8) . . ?
C57 C58 C59 108.0(8) . . ?
C49 C59 C60 119.2(8) . . ?
C49 C59 C58 119.1(9) . . ?
C60 C59 C58 107.3(8) . . ?
C52 C60 C59 122.4(9) . . ?
C52 C60 C56 118.0(9) . . ?
C59 C60 C56 108.0(7) . . ?
C62 C61 C64 122.8(9) . . ?
C62 C61 C2 111.0(8) . . ?
C64 C61 C2 126.2(8) . . ?
C63 C62 C61 113.0(9) . . ?
C63 C62 C67 126.1(9) . . ?
C61 C62 C67 120.9(8) . . ?
O1 C63 C62 130.3(9) . . ?
O1 C63 C12 121.0(8) . . ?
C62 C63 C12 108.7(8) . . ?
C65 C64 C61 116.9(8) . . ?
C64 C65 C66 121.6(9) . . ?
C64 C65 C68 120.9(9) . . ?
C66 C65 C68 117.5(9) . . ?
C67 C66 C65 123.3(9) . . ?
C66 C67 C62 114.4(8) . . ?
F2 C68 F3 103.1(9) . . ?
F2 C68 F1 107.3(9) . . ?
F3 C68 F1 104.4(9) . . ?
F2 C68 C65 115.8(8) . . ?
F3 C68 C65 113.5(9) . . ?
F1 C68 C65 111.8(9) . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.110




