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

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

data_asp0441_10_merged
_database_code_depnum_ccdc_archive 'CCDC 2128720'
loop_
_audit_author_name
_audit_author_address
'Nathan Kilah'
;University of Tasmania
Australia
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_asp0441_10_merged   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio
RESPONSE: The molecule contains well defined and disordered regions, giving a range of thermal parameters.
;
_vrf_PLAT220_asp0441_10_merged_2 
;
PROBLEM: NonSolvent   Resd 1  F   Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: The molecule contains well defined and disordered regions, giving a range of thermal parameters.
;
_vrf_PLAT244_asp0441_10_merged   
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C63 Check
RESPONSE: C63 was observed to have high thermal parameters. Attempts were made to model the solvent over two sites of unequal occupancy, but this did not give a satisfactory or improved refinement.
;
_vrf_PLAT431_asp0441_10_merged   
;
PROBLEM: Short Inter HL..A Contact  F10      ..N50      .       2.86 Ang.
RESPONSE: The acetonitrile solvent is in close proximity to the fluorinated chain due to a hydrogen bond interaction with the amide group.
;
_vrf_PLAT911_asp0441_10_merged   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         31 Report
RESPONSE: The crystal was poorly diffracting, possible resulting in missing reflections.
;
# Added during the CSD deposition process: Tuesday 14 December 2021 11:28 PM
# end Validation Reply Form

_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H30 F28 N8 O4, 5(C2 H3 N)'
_chemical_formula_sum            'C70 H45 F28 N13 O4'
_chemical_formula_weight         1664.19
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.620(3)
_cell_length_b                   14.790(3)
_cell_length_c                   18.860(4)
_cell_angle_alpha                70.46(3)
_cell_angle_beta                 74.20(3)
_cell_angle_gamma                71.85(3)
_cell_volume                     3587.0(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92681
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.213
_cell_measurement_theta_min      1.166
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         1.166
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'ADSC Quantum 210r'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14708
_reflns_number_total             16555
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         16555
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.083
_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)+(0.0724P)²+1.3670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1379
_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. Restrained distances
 F23-C21 \\sim F23A-C21A
 with sigma of 0.02
 F24-C22 \\sim F24A-C22A
 with sigma of 0.02
 F22-C21 \\sim F22A-C21A
 with sigma of 0.02
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 F25-C22 \\sim F25A-C22A
 with sigma of 0.02
 F26-C22 \\sim F26A-C22A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 F23-F22 \\sim F23A-F22A
 with sigma of 0.04
 F23-C20 \\sim F23A-C20
 with sigma of 0.04
 F23-C22 \\sim F23A-C22A
 with sigma of 0.04
 F24-F25 \\sim F24A-F25A
 with sigma of 0.04
 F24-F26 \\sim F24A-F26A
 with sigma of 0.04
 F24-C21 \\sim F24A-C21A
 with sigma of 0.04
 F22-C20 \\sim F22A-C20
 with sigma of 0.04
 F22-C22 \\sim F22A-C22A
 with sigma of 0.04
 C20-C22 \\sim C20-C22A
 with sigma of 0.04
 F25-F26 \\sim F25A-F26A
 with sigma of 0.04
 F25-C21 \\sim F25A-C21A
 with sigma of 0.04
 F26-C21 \\sim F26A-C21A
 with sigma of 0.04
 F42-C41 \\sim F42A-C41A
 with sigma of 0.02
 F43-C41 \\sim F43A-C41A
 with sigma of 0.02
 F46-C42 \\sim F46A-C42A
 with sigma of 0.02
 C40-C41 \\sim C40-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 F45-C42 \\sim F45A-C42A
 with sigma of 0.02
 C42-F44 \\sim C42A-F44A
 with sigma of 0.02
 F42-F43 \\sim F42A-F43A
 with sigma of 0.04
 F42-C40 \\sim F42A-C40
 with sigma of 0.04
 F42-C42 \\sim F42A-C42A
 with sigma of 0.04
 F43-C40 \\sim F43A-C40
 with sigma of 0.04
 F43-C42 \\sim F43A-C42A
 with sigma of 0.04
 F46-C41 \\sim F46A-C41A
 with sigma of 0.04
 F46-F45 \\sim F46A-F45A
 with sigma of 0.04
 F46-F44 \\sim F46A-F44A
 with sigma of 0.04
 C40-C42 \\sim C40-C42A
 with sigma of 0.04
 C41-F45 \\sim C41A-F45A
 with sigma of 0.04
 C41-F44 \\sim C41A-F44A
 with sigma of 0.04
 F45-F44 \\sim F45A-F44A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C64 \\sim C63 \\sim N62: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Sof(F22A)=Sof(C21A)=Sof(F23A)=Sof(C22A)=Sof(F26A)=Sof(F24A)=Sof(F25A)=1-FVAR(1)
 Sof(F23)=Sof(F24)=Sof(F22)=Sof(F25)=Sof(F26)=Sof(C22)=Sof(C21)=FVAR(1)
 Sof(F42A)=Sof(C41A)=Sof(F43A)=Sof(F44A)=Sof(C42A)=Sof(F46A)=Sof(F45A)=1-FVAR(2)
 Sof(F42)=Sof(F43)=Sof(F46)=Sof(C41)=Sof(F45)=Sof(C42)=Sof(F44)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C404(H404), C203(H203), C403(H403), C104(H104), C208(H208), C303(H303),
 C204(H204), C103(H103), C308(H308), C304(H304), C108(H108), C411(H411),
 C309(H309), C111(H111), C209(H209), C211(H211), C311(H311), C408(H408),
 C310(H310), C210(H210), C109(H109), C410(H410), C110(H110), C409(H409)
5.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C58(H58A,H58B,H58C), C55(H55A,H55B,H55C), C52(H52A,H52B,
 H52C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   mixed
_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
F31 F 0.57571(7) 0.66879(7) 0.60636(6) 0.0401(2) Uani 1 1 d . . . . .
F10 F -0.07847(7) 0.71518(7) 0.64457(6) 0.0394(2) Uani 1 1 d . . . . .
F41 F -0.09163(7) 0.90661(8) 0.65337(6) 0.0400(2) Uani 1 1 d . . . . .
F20 F 0.65971(8) 0.46897(7) 0.67006(6) 0.0422(2) Uani 1 1 d . . . . .
F21 F 0.52002(7) 0.47685(7) 0.64609(6) 0.0455(2) Uani 1 1 d . . . . .
F30 F 0.42210(7) 0.72061(9) 0.59644(6) 0.0459(2) Uani 1 1 d . . . . .
F13 F -0.01531(8) 0.54515(7) 0.59191(6) 0.0469(2) Uani 1 1 d . . . . .
F11 F -0.21178(8) 0.75136(7) 0.59938(6) 0.0475(3) Uani 1 1 d . . . . .
F40 F -0.24210(8) 0.89637(8) 0.67066(6) 0.0472(2) Uani 1 1 d . . . . .
F33 F 0.43612(9) 0.90581(8) 0.53687(6) 0.0548(3) Uani 1 1 d . . . . .
F32 F 0.57702(9) 0.87158(9) 0.57044(7) 0.0536(3) Uani 1 1 d . . . . .
O215 O 0.66216(7) 0.28745(8) 0.76764(6) 0.0325(2) Uani 1 1 d . . . . .
F12 F -0.14641(9) 0.59566(9) 0.54261(7) 0.0549(3) Uani 1 1 d . . . . .
O415 O -0.29051(7) 0.95651(8) 0.79618(6) 0.0332(2) Uani 1 1 d . . . . .
O115 O -0.27212(8) 0.60849(9) 0.70856(7) 0.0404(3) Uani 1 1 d . . . . .
N101 N 0.01758(8) 0.63942(8) 0.87891(6) 0.0231(2) Uani 1 1 d . . . . .
N401 N 0.17658(8) 0.72479(8) 0.86770(6) 0.0225(2) Uani 1 1 d . . . . .
N301 N 0.31237(8) 0.53233(8) 0.86600(6) 0.0230(2) Uani 1 1 d . . . . .
O315 O 0.39026(8) 0.82598(10) 0.70224(7) 0.0433(3) Uani 1 1 d . . . . .
N201 N 0.15304(8) 0.44825(8) 0.87577(6) 0.0227(2) Uani 1 1 d . . . . .
F34 F 0.52421(12) 0.77473(11) 0.44580(7) 0.0698(4) Uani 1 1 d . . . . .
N213 N 0.50273(8) 0.31582(9) 0.75711(7) 0.0256(2) Uani 1 1 d . . . . .
F35 F 0.66197(10) 0.76519(11) 0.47023(8) 0.0746(4) Uani 1 1 d . . . . .
F36 F 0.57723(12) 0.90583(10) 0.41836(7) 0.0749(4) Uani 1 1 d . . . . .
N413 N -0.12988(9) 0.95413(9) 0.78454(7) 0.0268(2) Uani 1 1 d . . . . .
N113 N -0.12528(9) 0.54873(9) 0.74919(7) 0.0275(2) Uani 1 1 d . . . . .
N313 N 0.52862(8) 0.71290(9) 0.73734(7) 0.0288(2) Uani 1 1 d . . . . .
F16 F 0.01293(13) 0.63556(11) 0.44118(7) 0.0773(4) Uani 1 1 d . . . . .
F42 F -0.1381(6) 1.0991(6) 0.6197(5) 0.0605(14) Uani 0.540(18) 1 d D . P A 1
N50 N 0.08466(10) 0.57112(11) 0.70350(8) 0.0389(3) Uani 1 1 d . . . . .
F23 F 0.7360(4) 0.3138(3) 0.6009(3) 0.0565(11) Uani 0.578(12) 1 d D . P B 1
F24 F 0.7370(5) 0.4973(6) 0.5126(4) 0.0714(15) Uani 0.578(12) 1 d D . P B 1
F43 F -0.2930(6) 1.1070(4) 0.6459(4) 0.0641(15) Uani 0.540(18) 1 d D . P A 1
N53 N 0.33307(11) 0.38455(13) 0.68160(8) 0.0466(4) Uani 1 1 d . . . . .
C402 C 0.26295(9) 0.74878(10) 0.86043(7) 0.0231(2) Uani 1 1 d . . . . .
F14 F 0.03864(14) 0.71468(15) 0.50671(10) 0.0962(6) Uani 1 1 d . . . . .
C205 C 0.22971(9) 0.36773(9) 0.87039(7) 0.0230(2) Uani 1 1 d . . . . .
C105 C -0.04835(9) 0.58843(10) 0.88321(7) 0.0232(2) Uani 1 1 d . . . . .
C307 C 0.43607(9) 0.72204(10) 0.86646(8) 0.0249(2) Uani 1 1 d . . . . .
C405 C 0.09938(9) 0.80525(9) 0.87342(7) 0.0230(2) Uani 1 1 d . . . . .
C106 C -0.02497(9) 0.49202(10) 0.87703(7) 0.0230(2) Uani 1 1 d . . . . .
C305 C 0.37671(9) 0.58157(10) 0.86778(7) 0.0234(2) Uani 1 1 d . . . . .
C406 C -0.00014(9) 0.80766(9) 0.88629(7) 0.0229(2) Uani 1 1 d . . . . .
C102 C -0.03730(9) 0.72962(10) 0.88867(7) 0.0231(2) Uani 1 1 d . . . . .
C202 C 0.06871(9) 0.42894(10) 0.87230(7) 0.0233(2) Uani 1 1 d . . . . .
C206 C 0.32732(9) 0.35900(9) 0.87280(7) 0.0233(2) Uani 1 1 d . . . . .
C107 C -0.10402(9) 0.44726(10) 0.87812(8) 0.0246(2) Uani 1 1 d . . . . .
C207 C 0.39284(9) 0.25816(10) 0.87685(8) 0.0240(2) Uani 1 1 d . . . . .
C306 C 0.35551(9) 0.68280(10) 0.86207(7) 0.0232(2) Uani 1 1 d . . . . .
F46 F -0.2070(12) 1.1508(8) 0.4910(7) 0.114(4) Uani 0.540(18) 1 d D . P A 1
C302 C 0.36388(9) 0.43600(10) 0.87351(7) 0.0236(2) Uani 1 1 d . . . . .
C412 C -0.13737(9) 0.96364(10) 0.85916(8) 0.0258(3) Uani 1 1 d . . . . .
F22 F 0.5904(4) 0.3310(4) 0.58389(19) 0.0557(11) Uani 0.578(12) 1 d D . P B 1
C407 C -0.07248(9) 0.89690(10) 0.90604(8) 0.0251(3) Uani 1 1 d . . . . .
C404 C 0.13957(10) 0.88559(10) 0.86549(8) 0.0254(2) Uani 1 1 d . . . . .
H404 H 0.103480 0.951122 0.865978 0.030 Uiso 1 1 calc R . . . .
C414 C -0.20737(10) 0.95344(10) 0.76012(8) 0.0272(3) Uani 1 1 d . . . . .
C203 C 0.09450(9) 0.33142(10) 0.86236(8) 0.0253(3) Uani 1 1 d . . . . .
H203 H 0.051001 0.298667 0.857409 0.030 Uiso 1 1 calc R . . . .
C214 C 0.59253(10) 0.33178(10) 0.73549(8) 0.0259(3) Uani 1 1 d . . . . .
C112 C -0.15120(9) 0.47354(10) 0.81625(8) 0.0262(3) Uani 1 1 d . . . . .
C403 C 0.23886(10) 0.85139(10) 0.85710(8) 0.0257(3) Uani 1 1 d . . . . .
H403 H 0.284160 0.889143 0.850236 0.031 Uiso 1 1 calc R . . . .
C104 C -0.14798(9) 0.64776(10) 0.89673(8) 0.0256(3) Uani 1 1 d . . . . .
H104 H -0.206416 0.629017 0.901663 0.031 Uiso 1 1 calc R . . . .
C212 C 0.47751(9) 0.23830(10) 0.82221(8) 0.0254(3) Uani 1 1 d . . . . .
C208 C 0.36707(10) 0.17776(10) 0.93601(8) 0.0272(3) Uani 1 1 d . . . . .
H208 H 0.309483 0.189148 0.973407 0.033 Uiso 1 1 calc R . . . .
C303 C 0.46360(9) 0.42366(10) 0.88158(8) 0.0261(3) Uani 1 1 d . . . . .
H303 H 0.513420 0.363859 0.888105 0.031 Uiso 1 1 calc R . . . .
C204 C 0.19241(9) 0.29426(10) 0.86130(8) 0.0253(3) Uani 1 1 d . . . . .
H204 H 0.229406 0.230903 0.855556 0.030 Uiso 1 1 calc R . . . .
C103 C -0.14132(9) 0.73496(10) 0.90093(8) 0.0261(3) Uani 1 1 d . . . . .
H103 H -0.194186 0.789087 0.910089 0.031 Uiso 1 1 calc R . . . .
F15 F -0.09065(17) 0.76736(13) 0.45946(10) 0.1120(7) Uani 1 1 d . . . . .
C308 C 0.43129(10) 0.74533(10) 0.93367(8) 0.0285(3) Uani 1 1 d . . . . .
H308 H 0.375345 0.739920 0.973336 0.034 Uiso 1 1 calc R . . . .
C312 C 0.51857(10) 0.73183(10) 0.80903(8) 0.0273(3) Uani 1 1 d . . . . .
C304 C 0.47158(9) 0.51354(10) 0.87801(8) 0.0265(3) Uani 1 1 d . . . . .
H304 H 0.528096 0.529396 0.881486 0.032 Uiso 1 1 calc R . . . .
C108 C -0.12583(10) 0.36969(11) 0.94137(8) 0.0291(3) Uani 1 1 d . . . . .
H108 H -0.094919 0.351720 0.984044 0.035 Uiso 1 1 calc R . . . .
N56 N 0.06261(11) 0.97226(15) 0.69238(9) 0.0535(4) Uani 1 1 d . . . . .
C114 C -0.18625(10) 0.60672(11) 0.70097(9) 0.0302(3) Uani 1 1 d . . . . .
C411 C -0.20926(10) 1.04055(10) 0.88354(9) 0.0304(3) Uani 1 1 d . . . . .
H411 H -0.252685 1.085904 0.850935 0.037 Uiso 1 1 calc R . . . .
C314 C 0.46552(10) 0.76475(11) 0.68985(8) 0.0310(3) Uani 1 1 d . . . . .
C309 C 0.50621(11) 0.77613(11) 0.94387(9) 0.0307(3) Uani 1 1 d . . . . .
H309 H 0.500865 0.792480 0.989688 0.037 Uiso 1 1 calc R . . . .
C111 C -0.21847(10) 0.42253(12) 0.81844(9) 0.0316(3) Uani 1 1 d . . . . .
H111 H -0.251021 0.441108 0.776605 0.038 Uiso 1 1 calc R . . . .
C20 C 0.60658(10) 0.41573(10) 0.66142(8) 0.0276(3) Uani 1 1 d D . . . .
C209 C 0.42363(10) 0.08206(11) 0.94122(9) 0.0311(3) Uani 1 1 d . . . . .
H209 H 0.404008 0.028500 0.981191 0.037 Uiso 1 1 calc R . . . .
C211 C 0.53550(10) 0.14253(11) 0.82844(9) 0.0302(3) Uani 1 1 d . . . . .
H211 H 0.593638 0.130495 0.791663 0.036 Uiso 1 1 calc R . . . .
C311 C 0.59493(10) 0.76114(11) 0.81961(9) 0.0332(3) Uani 1 1 d . . . . .
H311 H 0.651386 0.766165 0.780415 0.040 Uiso 1 1 calc R . . . .
C408 C -0.08031(11) 0.90980(11) 0.97785(9) 0.0314(3) Uani 1 1 d . . . . .
H408 H -0.035523 0.866318 1.009977 0.038 Uiso 1 1 calc R . . . .
F25 F 0.5902(2) 0.5258(4) 0.50016(19) 0.0593(11) Uani 0.578(12) 1 d D . P B 1
C40 C -0.18613(11) 0.95007(11) 0.67601(9) 0.0326(3) Uani 1 1 d D . . . .
C310 C 0.58861(10) 0.78287(11) 0.88703(9) 0.0333(3) Uani 1 1 d . . . . .
H310 H 0.640797 0.802364 0.894169 0.040 Uiso 1 1 calc R . . . .
C210 C 0.50887(11) 0.06467(11) 0.88800(9) 0.0333(3) Uani 1 1 d . . . . .
H210 H 0.548970 -0.000586 0.892378 0.040 Uiso 1 1 calc R . . . .
C109 C -0.19176(11) 0.31811(12) 0.94336(9) 0.0333(3) Uani 1 1 d . . . . .
H109 H -0.205212 0.264988 0.986668 0.040 Uiso 1 1 calc R . . . .
C30 C 0.49551(10) 0.74425(11) 0.61063(9) 0.0313(3) Uani 1 1 d . . . . .
C410 C -0.21676(11) 1.05018(11) 0.95566(10) 0.0355(3) Uani 1 1 d . . . . .
H410 H -0.266244 1.101679 0.972837 0.043 Uiso 1 1 calc R . . . .
F26 F 0.7015(6) 0.4131(4) 0.4576(2) 0.0778(17) Uani 0.578(12) 1 d D . P B 1
C110 C -0.23757(11) 0.34500(13) 0.88156(9) 0.0349(3) Uani 1 1 d . . . . .
H110 H -0.282548 0.309920 0.882457 0.042 Uiso 1 1 calc R . . . .
C10 C -0.13981(12) 0.67655(11) 0.62809(9) 0.0341(3) Uani 1 1 d . . . . .
C409 C -0.15252(12) 0.98517(12) 1.00283(10) 0.0366(3) Uani 1 1 d . . . . .
H409 H -0.157864 0.992137 1.052178 0.044 Uiso 1 1 calc R . . . .
C51 C 0.14251(12) 0.60989(13) 0.69959(9) 0.0382(3) Uani 1 1 d . . . . .
C57 C 0.13334(12) 0.99715(13) 0.67440(9) 0.0389(3) Uani 1 1 d . . . . .
C11 C -0.08258(13) 0.62519(12) 0.56408(9) 0.0385(3) Uani 1 1 d . . . . .
C54 C 0.26646(12) 0.36757(14) 0.67333(9) 0.0405(4) Uani 1 1 d . . . . .
C31 C 0.51889(12) 0.83628(12) 0.54727(9) 0.0377(3) Uani 1 1 d . . . . .
N59 N 1.02923(16) 0.14301(13) 0.82958(14) 0.0693(6) Uani 1 1 d . . . . .
C60 C 0.97655(13) 0.17550(13) 0.78747(12) 0.0445(4) Uani 1 1 d . . . . .
C22 C 0.6701(5) 0.4563(5) 0.5122(3) 0.040(2) Uani 0.578(12) 1 d D . P B 1
C61 C 0.90958(13) 0.21616(14) 0.73416(11) 0.0453(4) Uani 1 1 d . . . . .
H61A H 0.925814 0.174437 0.699440 0.068 Uiso 1 1 calc GR . . . .
H61B H 0.915291 0.283261 0.704378 0.068 Uiso 1 1 calc GR . . . .
H61C H 0.842309 0.218323 0.762567 0.068 Uiso 1 1 calc GR . . . .
C41 C -0.2038(7) 1.0537(7) 0.6179(5) 0.055(3) Uani 0.540(18) 1 d D . P A 1
C58 C 0.22336(13) 1.02920(14) 0.65229(13) 0.0496(4) Uani 1 1 d . . . . .
H58A H 0.229577 1.070029 0.599039 0.074 Uiso 1 1 calc GR . . . .
H58B H 0.279129 0.971258 0.657127 0.074 Uiso 1 1 calc GR . . . .
H58C H 0.222408 1.068047 0.685722 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.57154(16) 0.81907(15) 0.46875(11) 0.0516(5) Uani 1 1 d . . . . .
C55 C 0.18106(13) 0.34647(16) 0.66295(11) 0.0461(4) Uani 1 1 d . . . . .
H55A H 0.188459 0.348408 0.609264 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.122171 0.396123 0.676765 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.174947 0.280637 0.695807 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.6493(6) 0.3799(6) 0.5903(4) 0.0370(15) Uani 0.578(12) 1 d D . P B 1
F45 F -0.1208(7) 1.0031(7) 0.5103(3) 0.100(3) Uani 0.540(18) 1 d D . P A 1
C12 C -0.02952(19) 0.68769(16) 0.49150(12) 0.0592(5) Uani 1 1 d . . . . .
C52 C 0.21665(18) 0.6592(2) 0.69511(12) 0.0651(7) Uani 1 1 d . . . . .
H52A H 0.253765 0.673969 0.642565 0.098 Uiso 1 1 calc GR . . . .
H52B H 0.261284 0.615972 0.730006 0.098 Uiso 1 1 calc GR . . . .
H52C H 0.184835 0.720973 0.709731 0.098 Uiso 1 1 calc GR . . . .
C42 C -0.2003(7) 1.0601(7) 0.5350(4) 0.059(3) Uani 0.540(18) 1 d D . P A 1
F44 F -0.2748(9) 1.0274(9) 0.5335(5) 0.121(3) Uani 0.540(18) 1 d D . P A 1
H413 H -0.0751(15) 0.9468(14) 0.7564(11) 0.034(5) Uiso 1 1 d . . . . .
H313 H 0.5847(15) 0.6780(15) 0.7186(12) 0.040(5) Uiso 1 1 d . . . . .
H113 H -0.0674(15) 0.5552(14) 0.7393(11) 0.036(5) Uiso 1 1 d . . . . .
H213 H 0.4573(16) 0.3516(16) 0.7313(12) 0.046(5) Uiso 1 1 d . . . . .
H401 H 0.1690(15) 0.6670(17) 0.8727(12) 0.046(5) Uiso 1 1 d . . . . .
H201 H 0.1554(15) 0.5028(16) 0.8821(12) 0.043(5) Uiso 1 1 d . . . . .
F22A F 0.6408(10) 0.3000(5) 0.5910(3) 0.077(3) Uani 0.422(12) 1 d D . P B 2
C21A C 0.6744(7) 0.3714(7) 0.5944(5) 0.035(2) Uani 0.422(12) 1 d D . P B 2
F23A F 0.7647(5) 0.3354(8) 0.6083(4) 0.075(2) Uani 0.422(12) 1 d D . P B 2
C22A C 0.6802(8) 0.4471(8) 0.5156(6) 0.052(4) Uani 0.422(12) 1 d D . P B 2
F26A F 0.7513(7) 0.4070(5) 0.4653(3) 0.083(2) Uani 0.422(12) 1 d D . P B 2
F24A F 0.7020(8) 0.5273(6) 0.5146(5) 0.0626(18) Uani 0.422(12) 1 d D . P B 2
F25A F 0.6000(4) 0.4734(9) 0.4884(2) 0.074(3) Uani 0.422(12) 1 d D . P B 2
F42A F -0.1756(11) 1.1142(6) 0.6323(6) 0.071(2) Uani 0.460(18) 1 d D . P A 2
C41A C -0.2173(8) 1.0540(6) 0.6224(4) 0.034(2) Uani 0.460(18) 1 d D . P A 2
F43A F -0.3160(5) 1.0844(7) 0.6366(4) 0.0623(16) Uani 0.460(18) 1 d D . P A 2
F44A F -0.2181(10) 0.9955(5) 0.5190(3) 0.086(3) Uani 0.460(18) 1 d D . P A 2
C42A C -0.1876(9) 1.0595(8) 0.5373(6) 0.076(5) Uani 0.460(18) 1 d D . P A 2
F46A F -0.2309(11) 1.1499(6) 0.4979(7) 0.075(2) Uani 0.460(18) 1 d D . P A 2
F45A F -0.0937(4) 1.0456(9) 0.5111(4) 0.089(3) Uani 0.460(18) 1 d D . P A 2
C63 C 0.61025(19) 0.93492(16) 0.24693(13) 0.0561(5) Uani 1 1 d . U . . .
C64 C 0.5172(3) 0.9996(2) 0.2624(3) 0.1182(16) Uani 1 1 d . U . . .
H64A H 0.500929 1.047632 0.214463 0.177 Uiso 1 1 calc GR . . . .
H64B H 0.518851 1.034658 0.297701 0.177 Uiso 1 1 calc GR . . . .
H64C H 0.467443 0.961227 0.285707 0.177 Uiso 1 1 calc GR . . . .
N62 N 0.68459(19) 0.8836(3) 0.23670(19) 0.1040(10) 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
F31 C30 1.3491(18) . ?
F10 C10 1.3480(17) . ?
F41 C40 1.3467(18) . ?
F20 C20 1.3363(16) . ?
F21 C20 1.3468(17) . ?
F30 C30 1.3412(17) . ?
F13 C11 1.336(2) . ?
F11 C10 1.3449(18) . ?
F40 C40 1.3468(17) . ?
F33 C31 1.334(2) . ?
F32 C31 1.348(2) . ?
O215 C214 1.2199(17) . ?
F12 C11 1.3429(19) . ?
O415 C414 1.2158(18) . ?
O115 C114 1.2171(18) . ?
N101 C105 1.3688(16) . ?
N101 C102 1.3690(17) . ?
N401 C402 1.3752(16) . ?
N401 C405 1.3727(17) . ?
N301 C305 1.3699(16) . ?
N301 C302 1.3681(17) . ?
O315 C314 1.2108(19) . ?
N201 C205 1.3683(17) . ?
N201 C202 1.3717(16) . ?
F34 C32 1.316(2) . ?
N213 C214 1.3352(18) . ?
N213 C212 1.4259(19) . ?
F35 C32 1.316(3) . ?
F36 C32 1.328(2) . ?
N413 C412 1.4322(18) . ?
N413 C414 1.3380(18) . ?
N113 C112 1.428(2) . ?
N113 C114 1.3419(19) . ?
N313 C312 1.4308(19) . ?
N313 C314 1.338(2) . ?
F16 C12 1.323(3) . ?
F42 C41 1.345(10) . ?
N50 C51 1.136(2) . ?
F23 C21 1.356(7) . ?
F24 C22 1.305(7) . ?
F43 C41 1.365(9) . ?
N53 C54 1.139(2) . ?
C402 C306 1.4015(18) . ?
C402 C403 1.4305(18) . ?
F14 C12 1.310(3) . ?
C205 C206 1.4042(17) . ?
C205 C204 1.4325(17) . ?
C105 C106 1.3963(18) . ?
C105 C104 1.4518(18) . ?
C307 C306 1.4973(17) . ?
C307 C308 1.3996(19) . ?
C307 C312 1.393(2) . ?
C405 C406 1.3995(18) . ?
C405 C404 1.4309(18) . ?
C106 C202 1.3954(18) . ?
C106 C107 1.4930(17) . ?
C305 C306 1.4037(18) . ?
C305 C304 1.4559(18) . ?
C406 C102 1.4044(18) . ?
C406 C407 1.4980(18) . ?
C102 C103 1.4555(17) . ?
C202 C203 1.4356(18) . ?
C206 C207 1.4903(18) . ?
C206 C302 1.4057(18) . ?
C107 C112 1.3986(19) . ?
C107 C108 1.395(2) . ?
C207 C212 1.4007(19) . ?
C207 C208 1.401(2) . ?
F46 C42 1.310(10) . ?
C302 C303 1.4556(17) . ?
C412 C407 1.395(2) . ?
C412 C411 1.3972(19) . ?
F22 C21 1.334(7) . ?
C407 C408 1.3994(19) . ?
C404 C403 1.3634(19) . ?
C414 C40 1.546(2) . ?
C203 C204 1.3613(18) . ?
C214 C20 1.542(2) . ?
C112 C111 1.3991(18) . ?
C104 C103 1.3526(19) . ?
C212 C211 1.3905(19) . ?
C208 C209 1.385(2) . ?
C303 C304 1.3482(19) . ?
F15 C12 1.309(3) . ?
C308 C309 1.3888(18) . ?
C312 C311 1.3982(19) . ?
C108 C109 1.3899(19) . ?
N56 C57 1.132(2) . ?
C114 C10 1.548(2) . ?
C411 C410 1.386(2) . ?
C314 C30 1.543(2) . ?
C309 C310 1.382(2) . ?
C111 C110 1.384(2) . ?
C20 C21 1.512(7) . ?
C20 C21A 1.575(8) . ?
C209 C210 1.385(2) . ?
C211 C210 1.384(2) . ?
C311 C310 1.385(2) . ?
C408 C409 1.388(2) . ?
F25 C22 1.307(8) . ?
C40 C41 1.549(9) . ?
C40 C41A 1.538(8) . ?
C109 C110 1.384(2) . ?
C30 C31 1.542(2) . ?
C410 C409 1.385(2) . ?
F26 C22 1.296(7) . ?
C10 C11 1.550(2) . ?
C51 C52 1.455(2) . ?
C57 C58 1.445(2) . ?
C11 C12 1.534(3) . ?
C54 C55 1.453(2) . ?
C31 C32 1.536(2) . ?
N59 C60 1.141(3) . ?
C60 C61 1.448(3) . ?
C22 C21 1.548(7) . ?
C41 C42 1.522(9) . ?
F45 C42 1.280(9) . ?
C42 F44 1.332(10) . ?
F22A C21A 1.321(10) . ?
C21A F23A 1.324(9) . ?
C21A C22A 1.532(11) . ?
C22A F26A 1.338(11) . ?
C22A F24A 1.314(11) . ?
C22A F25A 1.303(11) . ?
F42A C41A 1.309(9) . ?
C41A F43A 1.350(10) . ?
C41A C42A 1.525(10) . ?
F44A C42A 1.333(11) . ?
C42A F46A 1.344(10) . ?
C42A F45A 1.301(12) . ?
C63 C64 1.418(4) . ?
C63 N62 1.124(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
C105 N101 C102 105.66(10) . . ?
C405 N401 C402 109.72(11) . . ?
C302 N301 C305 105.77(10) . . ?
C205 N201 C202 109.54(11) . . ?
C214 N213 C212 122.33(12) . . ?
C414 N413 C412 122.22(12) . . ?
C114 N113 C112 123.95(12) . . ?
C314 N313 C312 122.08(12) . . ?
N401 C402 C306 125.98(12) . . ?
N401 C402 C403 106.99(11) . . ?
C306 C402 C403 126.86(12) . . ?
N201 C205 C206 126.21(12) . . ?
N201 C205 C204 107.54(11) . . ?
C206 C205 C204 126.25(12) . . ?
N101 C105 C106 125.62(12) . . ?
N101 C105 C104 110.69(11) . . ?
C106 C105 C104 123.68(12) . . ?
C308 C307 C306 118.40(12) . . ?
C312 C307 C306 123.77(12) . . ?
C312 C307 C308 117.74(12) . . ?
N401 C405 C406 126.38(12) . . ?
N401 C405 C404 107.21(11) . . ?
C406 C405 C404 126.39(12) . . ?
C105 C106 C107 120.06(11) . . ?
C202 C106 C105 125.39(12) . . ?
C202 C106 C107 114.52(11) . . ?
N301 C305 C306 125.76(12) . . ?
N301 C305 C304 110.43(11) . . ?
C306 C305 C304 123.80(12) . . ?
C405 C406 C102 125.12(12) . . ?
C405 C406 C407 117.27(11) . . ?
C102 C406 C407 117.38(11) . . ?
N101 C102 C406 125.67(11) . . ?
N101 C102 C103 110.50(11) . . ?
C406 C102 C103 123.83(12) . . ?
N201 C202 C106 126.75(12) . . ?
N201 C202 C203 107.29(11) . . ?
C106 C202 C203 125.96(12) . . ?
C205 C206 C207 114.77(11) . . ?
C205 C206 C302 124.91(12) . . ?
C302 C206 C207 120.30(11) . . ?
C112 C107 C106 123.17(12) . . ?
C108 C107 C106 118.13(12) . . ?
C108 C107 C112 118.47(12) . . ?
C212 C207 C206 123.30(12) . . ?
C212 C207 C208 117.58(12) . . ?
C208 C207 C206 119.05(12) . . ?
C402 C306 C307 116.48(11) . . ?
C402 C306 C305 125.78(12) . . ?
C305 C306 C307 117.40(11) . . ?
N301 C302 C206 125.52(11) . . ?
N301 C302 C303 110.45(11) . . ?
C206 C302 C303 124.03(12) . . ?
C407 C412 N413 119.74(12) . . ?
C407 C412 C411 120.99(13) . . ?
C411 C412 N413 119.26(13) . . ?
C412 C407 C406 123.47(12) . . ?
C412 C407 C408 118.24(12) . . ?
C408 C407 C406 118.11(13) . . ?
C403 C404 C405 107.86(12) . . ?
O415 C414 N413 127.24(14) . . ?
O415 C414 C40 118.20(13) . . ?
N413 C414 C40 114.55(12) . . ?
C204 C203 C202 107.81(11) . . ?
O215 C214 N213 127.09(13) . . ?
O215 C214 C20 118.42(12) . . ?
N213 C214 C20 114.49(12) . . ?
C107 C112 N113 119.12(12) . . ?
C107 C112 C111 120.20(13) . . ?
C111 C112 N113 120.57(12) . . ?
C404 C403 C402 108.12(12) . . ?
C103 C104 C105 106.57(11) . . ?
C207 C212 N213 120.09(12) . . ?
C211 C212 N213 118.97(12) . . ?
C211 C212 C207 120.87(13) . . ?
C209 C208 C207 121.52(13) . . ?
C304 C303 C302 106.71(12) . . ?
C203 C204 C205 107.80(11) . . ?
C104 C103 C102 106.57(12) . . ?
C309 C308 C307 121.70(13) . . ?
C307 C312 N313 121.83(12) . . ?
C307 C312 C311 120.72(13) . . ?
C311 C312 N313 117.45(13) . . ?
C303 C304 C305 106.63(11) . . ?
C109 C108 C107 121.47(13) . . ?
O115 C114 N113 126.78(15) . . ?
O115 C114 C10 118.08(14) . . ?
N113 C114 C10 115.13(13) . . ?
C410 C411 C412 119.51(14) . . ?
O315 C314 N313 127.01(14) . . ?
O315 C314 C30 118.08(14) . . ?
N313 C314 C30 114.89(13) . . ?
C310 C309 C308 119.66(14) . . ?
C110 C111 C112 119.99(13) . . ?
F20 C20 F21 107.93(12) . . ?
F20 C20 C214 109.09(11) . . ?
F20 C20 C21 112.2(3) . . ?
F20 C20 C21A 102.6(4) . . ?
F21 C20 C214 111.39(12) . . ?
F21 C20 C21 102.4(3) . . ?
F21 C20 C21A 115.3(4) . . ?
C214 C20 C21A 110.0(4) . . ?
C21 C20 C214 113.5(3) . . ?
C210 C209 C208 119.83(14) . . ?
C210 C211 C212 120.26(13) . . ?
C310 C311 C312 120.27(14) . . ?
C409 C408 C407 121.00(14) . . ?
F41 C40 F40 108.07(12) . . ?
F41 C40 C414 111.71(12) . . ?
F41 C40 C41 104.7(4) . . ?
F41 C40 C41A 111.6(4) . . ?
F40 C40 C414 108.17(13) . . ?
F40 C40 C41 110.5(4) . . ?
F40 C40 C41A 106.0(4) . . ?
C414 C40 C41 113.6(4) . . ?
C41A C40 C414 111.1(3) . . ?
C309 C310 C311 119.87(13) . . ?
C211 C210 C209 119.88(13) . . ?
C110 C109 C108 119.25(14) . . ?
F31 C30 C314 112.28(12) . . ?
F31 C30 C31 107.44(12) . . ?
F30 C30 F31 107.82(12) . . ?
F30 C30 C314 109.64(12) . . ?
F30 C30 C31 109.00(13) . . ?
C31 C30 C314 110.57(12) . . ?
C409 C410 C411 120.37(13) . . ?
C109 C110 C111 120.60(13) . . ?
F10 C10 C114 111.00(12) . . ?
F10 C10 C11 108.29(14) . . ?
F11 C10 F10 108.24(12) . . ?
F11 C10 C114 108.66(13) . . ?
F11 C10 C11 107.20(13) . . ?
C114 C10 C11 113.26(12) . . ?
C410 C409 C408 119.86(14) . . ?
N50 C51 C52 179.6(2) . . ?
N56 C57 C58 179.3(2) . . ?
F13 C11 F12 108.23(13) . . ?
F13 C11 C10 109.41(13) . . ?
F13 C11 C12 107.15(16) . . ?
F12 C11 C10 107.92(14) . . ?
F12 C11 C12 107.24(15) . . ?
C12 C11 C10 116.61(15) . . ?
N53 C54 C55 179.6(2) . . ?
F33 C31 F32 108.65(14) . . ?
F33 C31 C30 109.66(13) . . ?
F33 C31 C32 107.21(15) . . ?
F32 C31 C30 108.20(14) . . ?
F32 C31 C32 107.28(14) . . ?
C32 C31 C30 115.64(14) . . ?
N59 C60 C61 179.67(19) . . ?
F24 C22 F25 108.3(5) . . ?
F24 C22 C21 109.8(6) . . ?
F25 C22 C21 109.7(5) . . ?
F26 C22 F24 108.6(5) . . ?
F26 C22 F25 110.3(6) . . ?
F26 C22 C21 110.1(5) . . ?
F42 C41 F43 105.4(7) . . ?
F42 C41 C40 107.6(7) . . ?
F42 C41 C42 108.8(8) . . ?
F43 C41 C40 106.9(6) . . ?
F43 C41 C42 109.0(7) . . ?
C42 C41 C40 118.4(8) . . ?
F34 C32 F35 108.66(17) . . ?
F34 C32 F36 109.70(19) . . ?
F34 C32 C31 110.95(16) . . ?
F35 C32 F36 106.88(17) . . ?
F35 C32 C31 111.73(18) . . ?
F36 C32 C31 108.83(16) . . ?
F23 C21 C20 107.4(5) . . ?
F23 C21 C22 106.5(6) . . ?
F22 C21 F23 107.1(5) . . ?
F22 C21 C20 108.8(5) . . ?
F22 C21 C22 107.7(5) . . ?
C20 C21 C22 118.8(5) . . ?
F16 C12 C11 109.82(17) . . ?
F14 C12 F16 107.9(2) . . ?
F14 C12 C11 111.25(18) . . ?
F15 C12 F16 108.0(2) . . ?
F15 C12 F14 108.4(2) . . ?
F15 C12 C11 111.3(2) . . ?
F46 C42 C41 111.8(9) . . ?
F46 C42 F44 109.8(10) . . ?
F45 C42 F46 110.0(8) . . ?
F45 C42 C41 109.6(8) . . ?
F45 C42 F44 107.8(7) . . ?
F44 C42 C41 107.8(7) . . ?
F22A C21A C20 108.9(6) . . ?
F22A C21A F23A 109.8(8) . . ?
F22A C21A C22A 108.2(8) . . ?
F23A C21A C20 108.9(6) . . ?
F23A C21A C22A 107.0(8) . . ?
C22A C21A C20 114.0(7) . . ?
F26A C22A C21A 109.3(8) . . ?
F24A C22A C21A 113.4(9) . . ?
F24A C22A F26A 106.1(9) . . ?
F25A C22A C21A 113.0(8) . . ?
F25A C22A F26A 106.1(9) . . ?
F25A C22A F24A 108.4(9) . . ?
F42A C41A C40 109.5(6) . . ?
F42A C41A F43A 112.1(7) . . ?
F42A C41A C42A 105.8(8) . . ?
F43A C41A C40 108.9(7) . . ?
F43A C41A C42A 106.0(7) . . ?
C42A C41A C40 114.5(7) . . ?
F44A C42A C41A 113.1(8) . . ?
F44A C42A F46A 106.0(10) . . ?
F46A C42A C41A 108.3(9) . . ?
F45A C42A C41A 114.3(9) . . ?
F45A C42A F44A 107.2(9) . . ?
F45A C42A F46A 107.6(10) . . ?
N62 C63 C64 177.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
