# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_I
_audit_block_doi                 10.5517/ccdc.csd.cc213n4z
_database_code_depnum_ccdc_archive 'CCDC 1880340'
loop_
_audit_author_name
_audit_author_address
'Duaek, Michal'
;Institute of Physics ASCR
Czech Republic
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H17 F3 N3 O2 P1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C16 H17 F3 N3 O2 P1'
_chemical_formula_weight         371.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2xab;2ybc;2zac'
_symmetry_Int_Tables_number      19

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z

_cell_length_a                   4.96980(10)
_cell_length_b                   9.7925(3)
_cell_length_c                   34.4713(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1677.61(8)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.99(2) 1 0 0 0 1 0 0 0 1
2 0.01(2) -1 0 0 0 -1 0 0 0 -1
_cell_formula_units_Z            4

_cell_measurement_reflns_used    8130
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      67.08
_cell_measurement_temperature    119.9(6)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.4696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             768

_exptl_absorpt_coefficient_mu    1.896
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.042
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      119.9
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            20216
_diffrn_reflns_theta_min         4.69
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_full        67.11
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The CF₃ group exhibits some disorder.
The disorder of this group of atoms was described
introducing a rigid body placed at two different positions.
Each position of the rigid body presents a different orientation,
and the sum of the occupancies of both positions is equal to full occupancy.

Following the common practice, the H atoms bonded to C atoms
were kept in ideal positions with distance C--H = 0.96 Å.
Whereas, positions of the H atoms bonded to the N atom were refined
with distance restriction d(N--H) = 0.87 Å.

Anisotropic ADP of all non-H atoms were refined, while for H atoms Uiso(H)
was set to 1.2Ueq(C,N).
;

_reflns_number_total             2953
_reflns_number_gt                2667
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_gt          0.0783
_refine_ls_R_factor_all          0.0382
_refine_ls_wR_factor_ref         0.0815
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_goodness_of_fit_gt    1.30
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2953
_refine_ls_number_parameters     235
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0362
_refine_ls_shift/su_mean         0.0017
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  1174 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63478(12) 0.77664(6) 0.875442(15) Uani 0.01980(14) 4 1 d . . .
O1 O 0.9107(3) 0.76008(16) 0.86067(4) Uani 0.0235(4) 4 1 d . . .
O2 O 0.2418(3) 0.8631(2) 0.93766(5) Uani 0.0326(5) 4 1 d . . .
N1 N 0.6830(4) 0.83997(19) 0.92179(5) Uani 0.0217(5) 4 1 d . . .
N2 N 0.4419(4) 0.8792(2) 0.85148(5) Uani 0.0236(6) 4 1 d . . .
N3 N 0.4571(4) 0.63921(19) 0.87937(6) Uani 0.0235(5) 4 1 d . . .
C1 C 0.4786(5) 0.8740(2) 0.94526(6) Uani 0.0232(7) 4 1 d . . .
C2 C 0.0694(5) 0.9372(2) 0.74165(7) Uani 0.0288(7) 4 1 d . . .
C3 C 0.2595(5) 0.3659(3) 0.86153(7) Uani 0.0320(7) 4 1 d . . .
C4 C 0.0783(6) 0.2578(2) 0.85821(8) Uani 0.0392(8) 4 1 d . . .
C5 C 0.1942(5) 0.9176(2) 0.77724(6) Uani 0.0242(7) 4 1 d . . .
C6 C 0.3928(5) 1.0076(2) 0.78976(6) Uani 0.0207(6) 4 1 d . . .
C7 C 0.1410(5) 1.0453(2) 0.71791(7) Uani 0.0310(7) 4 1 d . . .
C8 C 0.4616(5) 1.1165(3) 0.76592(7) Uani 0.0284(7) 4 1 d . . .
C9 C 0.5361(5) 0.9939(2) 0.82818(6) Uani 0.0247(7) 4 1 d . . .
C11 C 0.3605(5) 0.4029(2) 0.89750(6) Uani 0.0263(7) 4 1 d . . .
C12 C 0.3401(6) 1.1346(2) 0.73025(7) Uani 0.0328(7) 4 1 d . . .
C13 C 0.0025(6) 0.1864(3) 0.89063(8) Uani 0.0395(9) 4 1 d . . .
C14 C 0.5484(6) 0.5226(2) 0.90238(7) Uani 0.0336(8) 4 1 d . . .
C15 C 0.1020(6) 0.2206(3) 0.92649(7) Uani 0.0431(8) 4 1 d . . .
C16 C 0.2799(6) 0.3295(3) 0.92991(7) Uani 0.0342(8) 4 1 d . . .
H1c2 H -0.068371 0.87496 0.733382 Uiso 0.0346 4 1 d . . .
H1c3 H 0.31444 0.415054 0.838771 Uiso 0.0384 4 1 d . . .
H1c4 H 0.006885 0.23333 0.833286 Uiso 0.047 4 1 d . . .
H1c5 H 0.143474 0.841624 0.793266 Uiso 0.029 4 1 d . . .
H1c7 H 0.054284 1.058302 0.693307 Uiso 0.0372 4 1 d . . .
H1c8 H 0.595983 1.180299 0.77439 Uiso 0.0341 4 1 d . . .
H1c9 H 0.726039 0.98501 0.823781 Uiso 0.0297 4 1 d . . .
H2c9 H 0.516515 1.076972 0.842689 Uiso 0.0297 4 1 d . . .
H1c12 H 0.393683 1.209317 0.71394 Uiso 0.0394 4 1 d . . .
H1c13 H -0.121468 0.111721 0.888231 Uiso 0.0474 4 1 d . . .
H1c14 H 0.556084 0.547985 0.929253 Uiso 0.0403 4 1 d . . .
H2c14 H 0.726195 0.496839 0.894293 Uiso 0.0403 4 1 d . . .
H1c15 H 0.049171 0.169678 0.949037 Uiso 0.0517 4 1 d . . .
H1c16 H 0.347837 0.354214 0.955017 Uiso 0.041 4 1 d . . .
H1n1 H 0.8489(16) 0.850(3) 0.9293(7) Uiso 0.026 4 1 d . . .
H1n2 H 0.2689(10) 0.871(3) 0.8546(8) Uiso 0.0283 4 1 d . . .
H1n3 H 0.2827(7) 0.645(3) 0.8777(8) Uiso 0.0282 4 1 d . . .
F1a F 0.7597(4) 0.8785(3) 0.99904(5) Uani 0.0622(9) 4 0.2278 d . . .
F2a F 0.6280(7) 1.0682(2) 0.97746(6) Uani 0.0806(12) 4 0.2278 d . . .
F3a F 0.3577(4) 0.9407(3) 1.00749(5) Uani 0.0547(9) 4 0.2278 d . . .
C10a C 0.5539(5) 0.9408(3) 0.98264(7) Uani 0.0274(7) 4 0.2278 d . . .
F1b F 0.8125(5) 0.9218(3) 0.99442(5) Uani 0.0622(9) 4 0.7722 d . . .
F2b F 0.5059(7) 1.0665(3) 0.98510(6) Uani 0.0806(12) 4 0.7722 d . . .
F3b F 0.4165(4) 0.8807(3) 1.01303(5) Uani 0.0547(9) 4 0.7722 d . . .
C10b C 0.5564(5) 0.9349(3) 0.98520(7) Uani 0.0274(8) 4 0.7722 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . . 1.4718(16) ?
P1 N1 . . 1.7306(19) ?
P1 N2 . . 1.616(2) ?
P1 N3 . . 1.615(2) ?
O2 C1 . . 1.211(3) ?
N1 C1 . . 1.341(3) ?
N1 H1n1 . . 0.870(11) ?
N1 F1a . . 2.716(3) ?
N2 C9 . . 1.458(3) ?
N2 H1n2 . . 0.870(7) ?
N3 C14 . . 1.463(3) ?
N3 H1n3 . . 0.870(4) ?
C1 C10a . . 1.492(3) ?
C2 C5 . . 1.388(3) ?
C2 C7 . . 1.385(3) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.395(4) ?
C3 C11 . . 1.386(3) ?
C3 H1c3 . . 0.96 ?
C4 C13 . . 1.371(4) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.392(3) ?
C5 H1c5 . . 0.96 ?
C6 C8 . . 1.389(3) ?
C6 C9 . . 1.510(3) ?
C7 C12 . . 1.387(4) ?
C7 H1c7 . . 0.96 ?
C8 C12 . . 1.381(3) ?
C8 H1c8 . . 0.96 ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C11 C14 . . 1.508(3) ?
C11 C16 . . 1.387(3) ?
C12 H1c12 . . 0.96 ?
C13 C15 . . 1.373(4) ?
C13 H1c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C15 C16 . . 1.390(4) ?
C15 H1c15 . . 0.96 ?
C16 H1c16 . . 0.96 ?
F1a C10a . . 1.318(3) ?
F2a C10a . . 1.313(3) ?
F3a C10a . . 1.298(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 N1 . . . 103.29(9) ?
O1 P1 N2 . . . 116.39(9) ?
O1 P1 N3 . . . 116.53(10) ?
N1 P1 N2 . . . 109.35(10) ?
N1 P1 N3 . . . 107.28(10) ?
N2 P1 N3 . . . 103.66(10) ?
P1 N1 C1 . . . 122.77(16) ?
P1 N1 H1n1 . . . 116.6(15) ?
P1 N1 F1a . . . 166.97(12) ?
C1 N1 H1n1 . . . 120.6(15) ?
C1 N1 F1a . . . 58.68(12) ?
H1n1 N1 F1a . . . 63.9(14) ?
P1 N2 C9 . . . 124.74(16) ?
P1 N2 H1n2 . . . 117.9(18) ?
C9 N2 H1n2 . . . 117.0(18) ?
P1 N3 C14 . . . 121.74(16) ?
P1 N3 H1n3 . . . 119.1(18) ?
C14 N3 H1n3 . . . 113.2(18) ?
O2 C1 N1 . . . 125.7(2) ?
O2 C1 C10a . . . 118.0(2) ?
N1 C1 C10a . . . 116.1(2) ?
C5 C2 C7 . . . 120.9(2) ?
C5 C2 H1c2 . . . 119.56 ?
C7 C2 H1c2 . . . 119.56 ?
C4 C3 C11 . . . 120.4(2) ?
C4 C3 H1c3 . . . 119.82 ?
C11 C3 H1c3 . . . 119.82 ?
C3 C4 C13 . . . 119.8(2) ?
C3 C4 H1c4 . . . 120.08 ?
C13 C4 H1c4 . . . 120.08 ?
C2 C5 C6 . . . 120.2(2) ?
C2 C5 H1c5 . . . 119.9 ?
C6 C5 H1c5 . . . 119.9 ?
C5 C6 C8 . . . 118.5(2) ?
C5 C6 C9 . . . 123.35(19) ?
C8 C6 C9 . . . 118.1(2) ?
C2 C7 C12 . . . 119.0(2) ?
C2 C7 H1c7 . . . 120.52 ?
C12 C7 H1c7 . . . 120.52 ?
C6 C8 C12 . . . 121.2(2) ?
C6 C8 H1c8 . . . 119.4 ?
C12 C8 H1c8 . . . 119.4 ?
N2 C9 C6 . . . 113.60(18) ?
N2 C9 H1c9 . . . 109.47 ?
N2 C9 H2c9 . . . 109.47 ?
C6 C9 H1c9 . . . 109.47 ?
C6 C9 H2c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 104.99 ?
C3 C11 C14 . . . 121.8(2) ?
C3 C11 C16 . . . 118.7(2) ?
C14 C11 C16 . . . 119.5(2) ?
C7 C12 C8 . . . 120.2(2) ?
C7 C12 H1c12 . . . 119.89 ?
C8 C12 H1c12 . . . 119.89 ?
C4 C13 C15 . . . 120.7(3) ?
C4 C13 H1c13 . . . 119.64 ?
C15 C13 H1c13 . . . 119.64 ?
N3 C14 C11 . . . 110.7(2) ?
N3 C14 H1c14 . . . 109.47 ?
N3 C14 H2c14 . . . 109.47 ?
C11 C14 H1c14 . . . 109.47 ?
C11 C14 H2c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 108.17 ?
C13 C15 C16 . . . 119.5(2) ?
C13 C15 H1c15 . . . 120.25 ?
C16 C15 H1c15 . . . 120.25 ?
C11 C16 C15 . . . 120.8(2) ?
C11 C16 H1c16 . . . 119.58 ?
C15 C16 H1c16 . . . 119.58 ?
N1 F1a C10a . . . 62.29(13) ?
C1 C10a F1a . . . 111.2(2) ?
C1 C10a F2a . . . 111.7(2) ?
C1 C10a F3a . . . 112.4(2) ?
F1a C10a F2a . . . 106.3(3) ?
F1a C10a F3a . . . 107.4(2) ?
F2a C10a F3a . . . 107.5(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1n1 O2 . . 1_655 0.870(11) 1.978(9) 2.839(3) 170(2) ?
N1 H1n1 F1a . . . 0.870(11) 2.46(2) 2.716(3) 97.6(14) ?
N2 H1n2 O1 . . 1_455 0.870(7) 2.097(15) 2.903(2) 154(2) ?
N3 H1n3 O1 . . 1_455 0.870(4) 2.244(16) 3.031(2) 150(2) ?


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