# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_BRF6_2_orange_123K
_database_code_depnum_ccdc_archive 'CCDC 1062412'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_audit_creation_date             2015-03-04
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'BRF6_2_orange_123K_0m in P2(1)2(1)2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Fabian Brunner'
#end of refcif 
_cell_length_a                   12.9418(10)
_cell_length_b                   13.3852(11)
_cell_length_c                   15.8438(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2744.6(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C24 H12 Cu1 F18 N4 P1 
# Dc =      1.92 Fooo =   1560.00 Mu =     30.86 M =    792.87
# Found Formula = C24 H12 Cu1 F18 N4 P1 
# Dc =      1.92 FOOO =   1560.00 Mu =     30.86 M =    792.87

_chemical_formula_sum            'C24 H12 Cu1 F18 N4 P1'
_chemical_formula_moiety         'C24 H12 Cu1 F18 N4 P1'
_chemical_formula_weight         792.87


_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow/orange
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    3.086

# Sheldrick geometric approximatio 0.81 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.86
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            19705
_reflns_number_total             4905
_diffrn_reflns_av_R_equivalents  0.051
# Number of reflections without Friedels Law is 4905 
# Number of reflections with Friedels Law is 2843 
# Theoretical number of reflections is about 2603 


_diffrn_reflns_theta_min         4.324
_diffrn_reflns_theta_max         70.012
_diffrn_measured_fraction_theta_max 0.969

_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_full 0.969


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.40
_refine_diff_density_max         0.74


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_number_parameters     434
_oxford_refine_ls_R_factor_ref   0.0370
_refine_ls_wR_factor_ref         0.1038
_refine_ls_goodness_of_fit_ref   1.0014
_refine_ls_shift/su_max          0.0008640
_refine_ls_shift/su_mean         0.0000246


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4883
_refine_ls_R_factor_all          0.0370
_refine_ls_wR_factor_all         0.1038

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4869
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.1038

_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_abs_structure_details 'Flack (1983), 2062 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.32 6.41 2.76 0.605 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu -0.47119(4) -0.18289(4) -0.62178(3) 0.0219 1.0000 Uani . . . . . .
P1 P -0.53559(7) 0.27148(6) -0.37485(5) 0.0226 1.0000 Uani . . . . . .
F1 F -0.57042(18) 0.17380(17) -0.42463(14) 0.0358 1.0000 Uani . . . . . .
F2 F -0.44232(16) 0.28720(17) -0.44067(13) 0.0336 1.0000 Uani . . . . . .
F3 F -0.62766(17) 0.25763(18) -0.30909(13) 0.0338 1.0000 Uani . . . . . .
F4 F -0.49996(18) 0.37058(16) -0.32530(13) 0.0336 1.0000 Uani . . . . . .
F5 F -0.60927(16) 0.33790(16) -0.43421(12) 0.0308 1.0000 Uani . . . . . .
F6 F -0.46116(18) 0.20615(15) -0.31591(13) 0.0333 1.0000 Uani . . . . . .
F7 F -0.15947(17) -0.34261(18) -0.66964(15) 0.0375 1.0000 Uani . . . . . .
F8 F -0.30452(17) -0.35716(18) -0.60541(12) 0.0348 1.0000 Uani . . . . . .
F9 F -0.22841(18) -0.21461(18) -0.61067(15) 0.0385 1.0000 Uani . . . . . .
F10 F -0.62683(18) -0.0235(2) -0.55934(15) 0.0454 1.0000 Uani . . . . . .
F11 F -0.7136(2) -0.1596(2) -0.55990(16) 0.0512 1.0000 Uani . . . . . .
F12 F -0.78668(17) -0.0219(2) -0.59352(16) 0.0415 1.0000 Uani . . . . . .
F13 F -0.2908(3) -0.0073(2) -0.6626(2) 0.0705 1.0000 Uani . . . . . .
F14 F -0.4483(3) 0.0391(2) -0.66256(18) 0.0606 1.0000 Uani . . . . . .
F15 F -0.3330(2) 0.13621(18) -0.61427(19) 0.0500 1.0000 Uani . . . . . .
F16 F -0.5009(2) -0.41100(19) -0.66810(14) 0.0429 1.0000 Uani . . . . . .
F17 F -0.61514(19) -0.50034(18) -0.60632(17) 0.0445 1.0000 Uani . . . . . .
F18 F -0.6503(2) -0.34960(19) -0.64300(18) 0.0479 1.0000 Uani . . . . . .
N1 N -0.5803(2) -0.1377(2) -0.70604(17) 0.0220 1.0000 Uani . . . . . .
N2 N -0.3978(2) -0.2274(2) -0.72794(16) 0.0205 1.0000 Uani . . . . . .
N3 N -0.4127(2) -0.0964(2) -0.52796(18) 0.0227 1.0000 Uani . . . . . .
N4 N -0.5005(2) -0.2781(2) -0.52522(17) 0.0213 1.0000 Uani . . . . . .
C1 C -0.6711(3) -0.0920(3) -0.6927(2) 0.0255 1.0000 Uani . . . . . .
C2 C -0.6988(3) -0.0742(3) -0.6005(2) 0.0316 1.0000 Uani . . . . . .
C3 C -0.7389(3) -0.0655(3) -0.7559(3) 0.0310 1.0000 Uani . . . . . .
C4 C -0.7112(3) -0.0863(3) -0.8383(2) 0.0324 1.0000 Uani . . . . . .
C5 C -0.6186(3) -0.1326(3) -0.8537(2) 0.0299 1.0000 Uani . . . . . .
C6 C -0.5533(2) -0.1577(2) -0.7867(2) 0.0231 1.0000 Uani . . . . . .
C7 C -0.4528(3) -0.2088(2) -0.79810(19) 0.0226 1.0000 Uani . . . . . .
C8 C -0.4168(3) -0.2365(3) -0.8785(2) 0.0301 1.0000 Uani . . . . . .
C9 C -0.3223(3) -0.2824(3) -0.8853(2) 0.0316 1.0000 Uani . . . . . .
C10 C -0.2653(3) -0.3021(3) -0.8131(2) 0.0305 1.0000 Uani . . . . . .
C11 C -0.3061(3) -0.2743(3) -0.7364(2) 0.0245 1.0000 Uani . . . . . .
C12 C -0.2496(3) -0.2962(3) -0.6552(2) 0.0290 1.0000 Uani . . . . . .
C13 C -0.3747(3) -0.0024(2) -0.5311(2) 0.0256 1.0000 Uani . . . . . .
C14 C -0.3619(3) 0.0418(3) -0.6184(3) 0.0359 1.0000 Uani . . . . . .
C15 C -0.3483(3) 0.0515(3) -0.4609(3) 0.0344 1.0000 Uani . . . . . .
C16 C -0.3620(3) 0.0071(3) -0.3821(3) 0.0378 1.0000 Uani . . . . . .
C17 C -0.3993(3) -0.0883(3) -0.3770(2) 0.0316 1.0000 Uani . . . . . .
C18 C -0.4235(3) -0.1392(3) -0.4515(2) 0.0218 1.0000 Uani . . . . . .
C19 C -0.4660(3) -0.2424(2) -0.45084(19) 0.0217 1.0000 Uani . . . . . .
C20 C -0.4690(3) -0.2999(3) -0.3771(2) 0.0322 1.0000 Uani . . . . . .
C21 C -0.5090(3) -0.3943(3) -0.3805(2) 0.0346 1.0000 Uani . . . . . .
C22 C -0.5453(3) -0.4318(3) -0.4553(3) 0.0331 1.0000 Uani . . . . . .
C23 C -0.5392(3) -0.3708(2) -0.5265(2) 0.0243 1.0000 Uani . . . . . .
C24 C -0.5769(3) -0.4080(3) -0.6121(3) 0.0317 1.0000 Uani . . . . . .
H31 H -0.8022 -0.0321 -0.7425 0.0375 1.0000 Uiso R . . . . .
H41 H -0.7570 -0.0679 -0.8830 0.0406 1.0000 Uiso R . . . . .
H51 H -0.5987 -0.1473 -0.9101 0.0350 1.0000 Uiso R . . . . .
H81 H -0.4576 -0.2247 -0.9268 0.0357 1.0000 Uiso R . . . . .
H91 H -0.2976 -0.3011 -0.9387 0.0385 1.0000 Uiso R . . . . .
H101 H -0.2008 -0.3349 -0.8154 0.0378 1.0000 Uiso R . . . . .
H151 H -0.3194 0.1173 -0.4664 0.0420 1.0000 Uiso R . . . . .
H161 H -0.3466 0.0430 -0.3341 0.0451 1.0000 Uiso R . . . . .
H171 H -0.4094 -0.1183 -0.3245 0.0386 1.0000 Uiso R . . . . .
H201 H -0.4462 -0.2732 -0.3256 0.0396 1.0000 Uiso R . . . . .
H211 H -0.5128 -0.4339 -0.3326 0.0416 1.0000 Uiso R . . . . .
H221 H -0.5743 -0.4968 -0.4595 0.0400 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.069819(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.036(3) yes
Cu1 . N2 . 2.021(3) yes
Cu1 . N3 . 2.030(3) yes
Cu1 . N4 . 2.027(3) yes
P1 . F1 . 1.592(2) yes
P1 . F2 . 1.609(2) yes
P1 . F3 . 1.594(2) yes
P1 . F4 . 1.609(2) yes
P1 . F5 . 1.608(2) yes
P1 . F6 . 1.601(2) yes
F7 . C12 . 1.341(4) yes
F8 . C12 . 1.340(4) yes
F9 . C12 . 1.329(4) yes
F10 . C2 . 1.324(5) yes
F11 . C2 . 1.325(5) yes
F12 . C2 . 1.339(4) yes
F13 . C14 . 1.330(5) yes
F14 . C14 . 1.320(5) yes
F15 . C14 . 1.319(5) yes
F16 . C24 . 1.325(5) yes
F17 . C24 . 1.334(4) yes
F18 . C24 . 1.325(5) yes
N1 . C1 . 1.342(5) yes
N1 . C6 . 1.351(4) yes
N2 . C7 . 1.343(4) yes
N2 . C11 . 1.349(5) yes
N3 . C13 . 1.353(5) yes
N3 . C18 . 1.347(4) yes
N4 . C19 . 1.348(4) yes
N4 . C23 . 1.338(4) yes
C1 . C2 . 1.523(5) yes
C1 . C3 . 1.378(5) yes
C3 . C4 . 1.382(6) yes
C3 . H31 . 0.957 no
C4 . C5 . 1.371(6) yes
C4 . H41 . 0.956 no
C5 . C6 . 1.398(5) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.481(5) yes
C7 . C8 . 1.406(5) yes
C8 . C9 . 1.373(5) yes
C8 . H81 . 0.944 no
C9 . C10 . 1.386(5) yes
C9 . H91 . 0.939 no
C10 . C11 . 1.377(5) yes
C10 . H101 . 0.944 no
C11 . C12 . 1.508(5) yes
C13 . C14 . 1.514(5) yes
C13 . C15 . 1.370(5) yes
C15 . C16 . 1.394(6) yes
C15 . H151 . 0.960 no
C16 . C17 . 1.368(6) yes
C16 . H161 . 0.922 no
C17 . C18 . 1.398(5) yes
C17 . H171 . 0.932 no
C18 . C19 . 1.488(5) yes
C19 . C20 . 1.399(5) yes
C20 . C21 . 1.366(6) yes
C20 . H201 . 0.940 no
C21 . C22 . 1.372(6) yes
C21 . H211 . 0.927 no
C22 . C23 . 1.394(5) yes
C22 . H221 . 0.949 no
C23 . C24 . 1.524(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 82.41(11) yes
N1 . Cu1 . N3 . 124.71(12) yes
N2 . Cu1 . N3 . 127.02(11) yes
N1 . Cu1 . N4 . 123.51(11) yes
N2 . Cu1 . N4 . 122.05(11) yes
N3 . Cu1 . N4 . 82.85(12) yes
F1 . P1 . F2 . 89.93(12) yes
F1 . P1 . F3 . 90.95(12) yes
F2 . P1 . F3 . 179.11(13) yes
F1 . P1 . F4 . 179.50(12) yes
F2 . P1 . F4 . 89.63(12) yes
F3 . P1 . F4 . 89.50(12) yes
F1 . P1 . F5 . 89.79(12) yes
F2 . P1 . F5 . 89.63(12) yes
F3 . P1 . F5 . 90.19(12) yes
F4 . P1 . F5 . 89.97(11) yes
F1 . P1 . F6 . 90.62(12) yes
F2 . P1 . F6 . 89.89(12) yes
F3 . P1 . F6 . 90.28(12) yes
F4 . P1 . F6 . 89.61(12) yes
F5 . P1 . F6 . 179.37(13) yes
Cu1 . N1 . C1 . 129.8(2) yes
Cu1 . N1 . C6 . 112.4(2) yes
C1 . N1 . C6 . 117.7(3) yes
Cu1 . N2 . C7 . 112.6(2) yes
Cu1 . N2 . C11 . 129.3(2) yes
C7 . N2 . C11 . 118.1(3) yes
Cu1 . N3 . C13 . 129.7(2) yes
Cu1 . N3 . C18 . 112.2(2) yes
C13 . N3 . C18 . 117.8(3) yes
Cu1 . N4 . C19 . 112.0(2) yes
Cu1 . N4 . C23 . 129.9(2) yes
C19 . N4 . C23 . 117.8(3) yes
N1 . C1 . C2 . 115.4(3) yes
N1 . C1 . C3 . 124.1(3) yes
C2 . C1 . C3 . 120.5(3) yes
C1 . C2 . F12 . 111.2(3) yes
C1 . C2 . F11 . 111.3(3) yes
F12 . C2 . F11 . 106.8(3) yes
C1 . C2 . F10 . 112.8(3) yes
F12 . C2 . F10 . 106.8(3) yes
F11 . C2 . F10 . 107.7(3) yes
C1 . C3 . C4 . 118.0(3) yes
C1 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 121.8 no
C3 . C4 . C5 . 119.0(3) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 121.8 no
C4 . C5 . C6 . 120.2(3) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . N1 . 120.9(3) yes
C5 . C6 . C7 . 123.3(3) yes
N1 . C6 . C7 . 115.7(3) yes
C6 . C7 . N2 . 116.8(3) yes
C6 . C7 . C8 . 121.6(3) yes
N2 . C7 . C8 . 121.6(3) yes
C7 . C8 . C9 . 119.0(3) yes
C7 . C8 . H81 . 120.3 no
C9 . C8 . H81 . 120.6 no
C8 . C9 . C10 . 119.6(3) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . C11 . 118.2(3) yes
C9 . C10 . H101 . 121.8 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . N2 . 123.4(3) yes
C10 . C11 . C12 . 121.0(3) yes
N2 . C11 . C12 . 115.6(3) yes
C11 . C12 . F7 . 111.5(3) yes
C11 . C12 . F8 . 111.3(3) yes
F7 . C12 . F8 . 106.2(3) yes
C11 . C12 . F9 . 113.2(3) yes
F7 . C12 . F9 . 107.0(3) yes
F8 . C12 . F9 . 107.3(3) yes
N3 . C13 . C14 . 116.0(3) yes
N3 . C13 . C15 . 123.4(3) yes
C14 . C13 . C15 . 120.6(3) yes
C13 . C14 . F13 . 111.3(3) yes
C13 . C14 . F14 . 112.3(3) yes
F13 . C14 . F14 . 107.1(4) yes
C13 . C14 . F15 . 111.1(3) yes
F13 . C14 . F15 . 107.7(3) yes
F14 . C14 . F15 . 107.1(3) yes
C13 . C15 . C16 . 118.1(3) yes
C13 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 121.5 no
C15 . C16 . C17 . 119.7(3) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 121.0 no
C16 . C17 . C18 . 118.9(4) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.8 no
C17 . C18 . N3 . 122.0(3) yes
C17 . C18 . C19 . 121.9(3) yes
N3 . C18 . C19 . 116.1(3) yes
C18 . C19 . N4 . 116.5(3) yes
C18 . C19 . C20 . 121.8(3) yes
N4 . C19 . C20 . 121.7(3) yes
C19 . C20 . C21 . 119.1(3) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 120.4 no
C20 . C21 . C22 . 120.1(3) yes
C20 . C21 . H211 . 121.1 no
C22 . C21 . H211 . 118.7 no
C21 . C22 . C23 . 117.7(3) yes
C21 . C22 . H221 . 122.0 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . N4 . 123.5(3) yes
C22 . C23 . C24 . 120.6(3) yes
N4 . C23 . C24 . 115.9(3) yes
C23 . C24 . F17 . 111.2(3) yes
C23 . C24 . F16 . 111.6(3) yes
F17 . C24 . F16 . 107.1(3) yes
C23 . C24 . F18 . 111.5(3) yes
F17 . C24 . F18 . 107.8(3) yes
F16 . C24 . F18 . 107.6(3) yes


