# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_b_a
_database_code_depnum_ccdc_archive 'CCDC 2114640'
loop_
_audit_author_name
_audit_author_address
'Gangguo Zhu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 F3 N O'
_chemical_formula_sum            'C15 H12 F3 N O'
_chemical_formula_weight         279.26
_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'
O O 0.0106 0.0060 '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'

_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                   12.1015(19)
_cell_length_b                   9.7752(13)
_cell_length_c                   22.586(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.403(4)
_cell_angle_gamma                90
_cell_volume                     2669.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.9607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38752
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4325
_reflns_number_total             6094
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.029
_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)+(0.0970P)²+0.8206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1863
_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.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00K), C00I(H00L), C00J(H00J), C00O(H00O), C00X(H00X),
 C010(H010), C014(H014)
2.b Idealised Me refined as rotating group:
 C00N(H00C,H00D,H00E), C00T(H00P,H00Q,H00R), C00U(H00F,H00H,H00I), C00Z(H00S,
 H00T,H00U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
F001 F 0.87777(11) 0.36388(15) 0.88210(7) 0.0764(4) Uani 1 1 d . . . . .
F002 F 0.65187(11) 0.33696(15) 0.61919(9) 0.0906(5) Uani 1 1 d . . . . .
O003 O 0.72487(13) 0.20542(15) 0.80204(8) 0.0662(4) Uani 1 1 d . . . . .
F004 F 0.62228(11) 0.54846(16) 0.60817(7) 0.0805(5) Uani 1 1 d . . . . .
O005 O 0.77304(14) 0.71430(15) 0.69204(8) 0.0678(4) Uani 1 1 d . . . . .
F006 F 0.84544(11) 0.57407(15) 0.88265(9) 0.0889(5) Uani 1 1 d . . . . .
F007 F 0.62303(12) 0.4632(2) 0.69351(7) 0.1002(6) Uani 1 1 d . . . . .
F008 F 0.87148(12) 0.4712(3) 0.80132(7) 0.1128(7) Uani 1 1 d . . . . .
C009 C 0.61718(13) 0.50725(17) 0.85712(7) 0.0365(4) Uani 1 1 d . . . . .
C00A C 0.62230(13) 0.65023(17) 0.87970(7) 0.0375(4) Uani 1 1 d . . . . .
C00B C 0.88032(14) 0.40983(17) 0.63915(8) 0.0389(4) Uani 1 1 d . . . . .
C00C C 0.87572(13) 0.26741(18) 0.61647(8) 0.0400(4) Uani 1 1 d . . . . .
C00D C 0.99100(14) 0.48158(19) 0.65246(9) 0.0450(4) Uani 1 1 d . . . . .
C00E C 0.70330(14) 0.42935(17) 0.84433(8) 0.0392(4) Uani 1 1 d . . . . .
C00F C 0.50673(14) 0.43495(18) 0.84443(8) 0.0412(4) Uani 1 1 d . . . . .
C00G C 0.64113(15) 0.75725(18) 0.84089(8) 0.0422(4) Uani 1 1 d . . . . .
H00G H 0.6496 0.7392 0.8009 0.051 Uiso 1 1 calc R . . . .
C00H C 0.86206(15) 0.15938(19) 0.65559(8) 0.0451(4) Uani 1 1 d . . . . .
H00K H 0.8563 0.1771 0.6958 0.054 Uiso 1 1 calc R . . . .
C00I C 0.85688(16) 0.02627(19) 0.63540(9) 0.0479(4) Uani 1 1 d . . . . .
H00L H 0.8475 -0.0454 0.6618 0.057 Uiso 1 1 calc R . . . .
C00J C 0.64730(15) 0.89041(19) 0.86146(9) 0.0463(4) Uani 1 1 d . . . . .
H00J H 0.6597 0.9619 0.8354 0.056 Uiso 1 1 calc R . . . .
C00K C 0.79397(14) 0.48894(17) 0.65129(8) 0.0406(4) Uani 1 1 d . . . . .
C00L C 0.54238(17) 0.2978(2) 0.81790(11) 0.0530(5) Uani 1 1 d . . . . .
C00M C 0.63507(15) 0.91679(19) 0.92078(9) 0.0454(4) Uani 1 1 d . . . . .
C00N C 0.43409(17) 0.5174(2) 0.80051(10) 0.0539(5) Uani 1 1 d . . . . .
H00C H 0.4172 0.6045 0.8176 0.081 Uiso 1 1 calc GR . . . .
H00D H 0.3667 0.4683 0.7916 0.081 Uiso 1 1 calc GR . . . .
H00E H 0.4727 0.5311 0.7647 0.081 Uiso 1 1 calc GR . . . .
C00O C 0.60896(18) 0.6783(2) 0.93905(8) 0.0528(5) Uani 1 1 d . . . . .
H00O H 0.5952 0.6072 0.9651 0.063 Uiso 1 1 calc R . . . .
C00P C 0.66626(16) 0.29621(19) 0.81926(8) 0.0450(4) Uani 1 1 d . . . . .
C00Q C 0.83182(16) 0.62206(19) 0.67585(9) 0.0469(4) Uani 1 1 d . . . . .
C00R C 0.95523(17) 0.6195(2) 0.67842(11) 0.0546(5) Uani 1 1 d . . . . .
C00S C 0.86576(16) 0.0004(2) 0.57565(9) 0.0484(4) Uani 1 1 d . . . . .
C00T C 1.06185(17) 0.3994(2) 0.69737(10) 0.0593(5) Uani 1 1 d . . . . .
H00P H 1.0210 0.3841 0.7323 0.089 Uiso 1 1 calc GR . . . .
H00Q H 1.1281 0.4495 0.7077 0.089 Uiso 1 1 calc GR . . . .
H00R H 1.0809 0.3131 0.6803 0.089 Uiso 1 1 calc GR . . . .
C00U C 0.44603(18) 0.4139(2) 0.90187(10) 0.0593(5) Uani 1 1 d . . . . .
H00F H 0.4944 0.3693 0.9306 0.089 Uiso 1 1 calc GR . . . .
H00H H 0.3817 0.3582 0.8940 0.089 Uiso 1 1 calc GR . . . .
H00I H 0.4239 0.5011 0.9170 0.089 Uiso 1 1 calc GR . . . .
N1 N 0.8564(2) -0.2477(2) 0.53698(11) 0.0834(7) Uani 1 1 d . . . . .
N2 N 0.6513(2) 1.1651(2) 0.95859(11) 0.0829(7) Uani 1 1 d . . . . .
C00X C 0.61589(19) 0.8111(2) 0.95982(9) 0.0561(5) Uani 1 1 d . . . . .
H00X H 0.6077 0.8294 0.9998 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.86049(19) -0.1387(2) 0.55398(10) 0.0599(5) Uani 1 1 d . . . . .
C00Z C 1.05339(18) 0.5005(3) 0.59561(11) 0.0634(6) Uani 1 1 d . . . . .
H00S H 1.0712 0.4126 0.5797 0.095 Uiso 1 1 calc GR . . . .
H00T H 1.1203 0.5507 0.6043 0.095 Uiso 1 1 calc GR . . . .
H00U H 1.0078 0.5501 0.5672 0.095 Uiso 1 1 calc GR . . . .
C010 C 0.8849(2) 0.2401(2) 0.55684(9) 0.0590(5) Uani 1 1 d . . . . .
H010 H 0.8950 0.3116 0.5304 0.071 Uiso 1 1 calc R . . . .
C011 C 0.64370(19) 1.0557(2) 0.94235(10) 0.0573(5) Uani 1 1 d . . . . .
C012 C 0.67432(15) 0.4579(2) 0.64273(10) 0.0504(5) Uani 1 1 d . . . . .
C013 C 0.82308(15) 0.4614(2) 0.85217(9) 0.0499(5) Uani 1 1 d . . . . .
C014 C 0.8793(2) 0.1067(2) 0.53641(10) 0.0636(6) Uani 1 1 d . . . . .
H014 H 0.8845 0.0887 0.4962 0.076 Uiso 1 1 calc R . . . .
H00M H 0.981(2) 0.695(3) 0.6563(12) 0.080(8) Uiso 1 1 d . . . . .
H00N H 0.986(2) 0.631(3) 0.7214(12) 0.079(8) Uiso 1 1 d . . . . .
H00A H 0.512(2) 0.287(3) 0.7754(12) 0.083(8) Uiso 1 1 d . . . . .
H00B H 0.516(2) 0.227(3) 0.8392(11) 0.072(8) Uiso 1 1 d . . . . .


_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
F001 C013 1.329(2) . ?
F002 C012 1.320(2) . ?
O003 C00P 1.210(2) . ?
F004 C012 1.322(2) . ?
O005 C00Q 1.214(2) . ?
F006 C013 1.320(2) . ?
F007 C012 1.328(3) . ?
F008 C013 1.314(2) . ?
C009 C00A 1.488(2) . ?
C009 C00E 1.332(2) . ?
C009 C00F 1.528(2) . ?
C00A C00G 1.390(2) . ?
C00A C00O 1.384(3) . ?
C00B C00C 1.484(2) . ?
C00B C00D 1.531(2) . ?
C00B C00K 1.338(2) . ?
C00C C00H 1.391(2) . ?
C00C C010 1.382(3) . ?
C00D C00R 1.540(3) . ?
C00D C00T 1.528(3) . ?
C00D C00Z 1.528(3) . ?
C00E C00P 1.481(3) . ?
C00E C013 1.486(3) . ?
C00F C00L 1.537(3) . ?
C00F C00N 1.527(3) . ?
C00F C00U 1.531(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.383(3) . ?
C00H H00K 0.9300 . ?
C00H C00I 1.379(3) . ?
C00I H00L 0.9300 . ?
C00I C00S 1.382(3) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.378(3) . ?
C00K C00Q 1.480(3) . ?
C00K C012 1.484(3) . ?
C00L C00P 1.498(3) . ?
C00L H00A 1.02(3) . ?
C00L H00B 0.91(3) . ?
C00M C00X 1.384(3) . ?
C00M C011 1.445(3) . ?
C00N H00C 0.9600 . ?
C00N H00D 0.9600 . ?
C00N H00E 0.9600 . ?
C00O H00O 0.9300 . ?
C00O C00X 1.382(3) . ?
C00Q C00R 1.492(3) . ?
C00R H00M 0.95(3) . ?
C00R H00N 1.03(3) . ?
C00S C00Y 1.445(3) . ?
C00S C014 1.380(3) . ?
C00T H00P 0.9600 . ?
C00T H00Q 0.9600 . ?
C00T H00R 0.9600 . ?
C00U H00F 0.9600 . ?
C00U H00H 0.9600 . ?
C00U H00I 0.9600 . ?
N1 C00Y 1.134(3) . ?
N2 C011 1.133(3) . ?
C00X H00X 0.9300 . ?
C00Z H00S 0.9600 . ?
C00Z H00T 0.9600 . ?
C00Z H00U 0.9600 . ?
C010 H010 0.9300 . ?
C010 C014 1.384(3) . ?
C014 H014 0.9300 . ?

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
C00A C009 C00F 121.47(14) . . ?
C00E C009 C00A 126.12(15) . . ?
C00E C009 C00F 112.39(15) . . ?
C00G C00A C009 119.76(15) . . ?
C00O C00A C009 120.86(16) . . ?
C00O C00A C00G 119.38(16) . . ?
C00C C00B C00D 121.17(15) . . ?
C00K C00B C00C 126.51(16) . . ?
C00K C00B C00D 112.31(16) . . ?
C00H C00C C00B 119.79(16) . . ?
C010 C00C C00B 120.94(16) . . ?
C010 C00C C00H 119.28(17) . . ?
C00B C00D C00R 102.61(15) . . ?
C00T C00D C00B 110.58(16) . . ?
C00T C00D C00R 111.48(18) . . ?
C00Z C00D C00B 110.47(17) . . ?
C00Z C00D C00R 111.76(18) . . ?
C00Z C00D C00T 109.77(17) . . ?
C009 C00E C00P 110.99(16) . . ?
C009 C00E C013 128.41(17) . . ?
C00P C00E C013 120.60(15) . . ?
C009 C00F C00L 102.63(14) . . ?
C009 C00F C00U 110.48(16) . . ?
C00N C00F C009 110.67(15) . . ?
C00N C00F C00L 111.72(17) . . ?
C00N C00F C00U 109.73(16) . . ?
C00U C00F C00L 111.44(17) . . ?
C00A C00G H00G 119.8 . . ?
C00J C00G C00A 120.30(17) . . ?
C00J C00G H00G 119.8 . . ?
C00C C00H H00K 119.6 . . ?
C00I C00H C00C 120.74(18) . . ?
C00I C00H H00K 119.6 . . ?
C00H C00I H00L 120.3 . . ?
C00H C00I C00S 119.42(18) . . ?
C00S C00I H00L 120.3 . . ?
C00G C00J H00J 120.1 . . ?
C00M C00J C00G 119.74(18) . . ?
C00M C00J H00J 120.1 . . ?
C00B C00K C00Q 110.68(16) . . ?
C00B C00K C012 128.42(17) . . ?
C00Q C00K C012 120.90(16) . . ?
C00F C00L H00A 111.1(16) . . ?
C00F C00L H00B 110.2(16) . . ?
C00P C00L C00F 107.35(16) . . ?
C00P C00L H00A 109.7(16) . . ?
C00P C00L H00B 110.8(16) . . ?
H00A C00L H00B 108(2) . . ?
C00J C00M C00X 120.49(17) . . ?
C00J C00M C011 119.63(19) . . ?
C00X C00M C011 119.88(19) . . ?
C00F C00N H00C 109.5 . . ?
C00F C00N H00D 109.5 . . ?
C00F C00N H00E 109.5 . . ?
H00C C00N H00D 109.5 . . ?
H00C C00N H00E 109.5 . . ?
H00D C00N H00E 109.5 . . ?
C00A C00O H00O 119.8 . . ?
C00X C00O C00A 120.46(19) . . ?
C00X C00O H00O 119.8 . . ?
O003 C00P C00E 126.52(18) . . ?
O003 C00P C00L 126.90(18) . . ?
C00E C00P C00L 106.56(15) . . ?
O005 C00Q C00K 126.14(18) . . ?
O005 C00Q C00R 126.76(19) . . ?
C00K C00Q C00R 107.07(15) . . ?
C00D C00R H00M 112.0(16) . . ?
C00D C00R H00N 111.1(15) . . ?
C00Q C00R C00D 107.25(16) . . ?
C00Q C00R H00M 108.5(16) . . ?
C00Q C00R H00N 110.6(15) . . ?
H00M C00R H00N 107(2) . . ?
C00I C00S C00Y 119.9(2) . . ?
C014 C00S C00I 120.37(18) . . ?
C014 C00S C00Y 119.7(2) . . ?
C00D C00T H00P 109.5 . . ?
C00D C00T H00Q 109.5 . . ?
C00D C00T H00R 109.5 . . ?
H00P C00T H00Q 109.5 . . ?
H00P C00T H00R 109.5 . . ?
H00Q C00T H00R 109.5 . . ?
C00F C00U H00F 109.5 . . ?
C00F C00U H00H 109.5 . . ?
C00F C00U H00I 109.5 . . ?
H00F C00U H00H 109.5 . . ?
H00F C00U H00I 109.5 . . ?
H00H C00U H00I 109.5 . . ?
C00M C00X H00X 120.2 . . ?
C00O C00X C00M 119.63(18) . . ?
C00O C00X H00X 120.2 . . ?
N1 C00Y C00S 180.0(3) . . ?
C00D C00Z H00S 109.5 . . ?
C00D C00Z H00T 109.5 . . ?
C00D C00Z H00U 109.5 . . ?
H00S C00Z H00T 109.5 . . ?
H00S C00Z H00U 109.5 . . ?
H00T C00Z H00U 109.5 . . ?
C00C C010 H010 119.9 . . ?
C00C C010 C014 120.12(19) . . ?
C014 C010 H010 119.9 . . ?
N2 C011 C00M 179.0(3) . . ?
F002 C012 F004 106.08(18) . . ?
F002 C012 F007 106.68(19) . . ?
F002 C012 C00K 114.76(16) . . ?
F004 C012 F007 104.80(17) . . ?
F004 C012 C00K 112.21(16) . . ?
F007 C012 C00K 111.62(18) . . ?
F001 C013 C00E 111.80(17) . . ?
F006 C013 F001 104.25(17) . . ?
F006 C013 C00E 114.56(16) . . ?
F008 C013 F001 105.43(18) . . ?
F008 C013 F006 107.8(2) . . ?
F008 C013 C00E 112.29(18) . . ?
C00S C014 C010 120.07(19) . . ?
C00S C014 H014 120.0 . . ?
C010 C014 H014 120.0 . . ?

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
O005 C00Q C00R C00D -179.6(2) . . . . ?
C009 C00A C00G C00J -179.27(16) . . . . ?
C009 C00A C00O C00X 178.79(19) . . . . ?
C009 C00E C00P O003 178.1(2) . . . . ?
C009 C00E C00P C00L -0.4(2) . . . . ?
C009 C00E C013 F001 127.8(2) . . . . ?
C009 C00E C013 F006 9.5(3) . . . . ?
C009 C00E C013 F008 -113.9(2) . . . . ?
C009 C00F C00L C00P 2.4(2) . . . . ?
C00A C009 C00E C00P -176.29(16) . . . . ?
C00A C009 C00E C013 3.6(3) . . . . ?
C00A C009 C00F C00L 175.66(16) . . . . ?
C00A C009 C00F C00N 56.3(2) . . . . ?
C00A C009 C00F C00U -65.4(2) . . . . ?
C00A C00G C00J C00M 0.2(3) . . . . ?
C00A C00O C00X C00M 0.7(3) . . . . ?
C00B C00C C00H C00I 179.59(17) . . . . ?
C00B C00C C010 C014 -179.3(2) . . . . ?
C00B C00D C00R C00Q -2.7(2) . . . . ?
C00B C00K C00Q O005 -178.7(2) . . . . ?
C00B C00K C00Q C00R -0.2(2) . . . . ?
C00B C00K C012 F002 -1.2(3) . . . . ?
C00B C00K C012 F004 -122.3(2) . . . . ?
C00B C00K C012 F007 120.4(2) . . . . ?
C00C C00B C00D C00R -176.20(17) . . . . ?
C00C C00B C00D C00T -57.2(2) . . . . ?
C00C C00B C00D C00Z 64.5(2) . . . . ?
C00C C00B C00K C00Q 177.20(16) . . . . ?
C00C C00B C00K C012 -3.1(3) . . . . ?
C00C C00H C00I C00S 0.2(3) . . . . ?
C00C C010 C014 C00S -0.8(4) . . . . ?
C00D C00B C00C C00H 97.2(2) . . . . ?
C00D C00B C00C C010 -82.8(2) . . . . ?
C00D C00B C00K C00Q -1.7(2) . . . . ?
C00D C00B C00K C012 177.99(18) . . . . ?
C00E C009 C00A C00G 77.7(2) . . . . ?
C00E C009 C00A C00O -102.1(2) . . . . ?
C00E C009 C00F C00L -2.8(2) . . . . ?
C00E C009 C00F C00N -122.15(17) . . . . ?
C00E C009 C00F C00U 116.11(18) . . . . ?
C00F C009 C00A C00G -100.57(19) . . . . ?
C00F C009 C00A C00O 79.7(2) . . . . ?
C00F C009 C00E C00P 2.1(2) . . . . ?
C00F C009 C00E C013 -178.03(17) . . . . ?
C00F C00L C00P O003 -179.8(2) . . . . ?
C00F C00L C00P C00E -1.4(2) . . . . ?
C00G C00A C00O C00X -1.0(3) . . . . ?
C00G C00J C00M C00X -0.4(3) . . . . ?
C00G C00J C00M C011 178.80(18) . . . . ?
C00H C00C C010 C014 0.8(3) . . . . ?
C00H C00I C00S C00Y 179.98(18) . . . . ?
C00H C00I C00S C014 -0.3(3) . . . . ?
C00I C00S C014 C010 0.6(3) . . . . ?
C00J C00M C00X C00O 0.0(3) . . . . ?
C00K C00B C00C C00H -81.6(2) . . . . ?
C00K C00B C00C C010 98.4(2) . . . . ?
C00K C00B C00D C00R 2.7(2) . . . . ?
C00K C00B C00D C00T 121.74(18) . . . . ?
C00K C00B C00D C00Z -116.53(18) . . . . ?
C00K C00Q C00R C00D 1.9(2) . . . . ?
C00N C00F C00L C00P 121.00(19) . . . . ?
C00O C00A C00G C00J 0.5(3) . . . . ?
C00P C00E C013 F001 -52.3(2) . . . . ?
C00P C00E C013 F006 -170.61(18) . . . . ?
C00P C00E C013 F008 66.0(2) . . . . ?
C00Q C00K C012 F002 178.47(18) . . . . ?
C00Q C00K C012 F004 57.3(2) . . . . ?
C00Q C00K C012 F007 -60.0(2) . . . . ?
C00T C00D C00R C00Q -121.06(19) . . . . ?
C00U C00F C00L C00P -115.85(19) . . . . ?
C00Y C00S C014 C010 -179.7(2) . . . . ?
C00Z C00D C00R C00Q 115.7(2) . . . . ?
C010 C00C C00H C00I -0.5(3) . . . . ?
C011 C00M C00X C00O -179.3(2) . . . . ?
C012 C00K C00Q O005 1.6(3) . . . . ?
C012 C00K C00Q C00R -179.89(18) . . . . ?
C013 C00E C00P O003 -1.8(3) . . . . ?
C013 C00E C00P C00L 179.70(18) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
