# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_a19110705a0334
_database_code_depnum_ccdc_archive 'CCDC 1975162'
loop_
_audit_author_name
_audit_author_address
hello
;SUN YET SEN UNIVERSITY
China
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H14 F3 N3 O'
_chemical_formula_sum            'C16 H14 F3 N3 O'
_chemical_formula_weight         321.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     YU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   8.1282(3)
_cell_length_b                   13.2665(6)
_cell_length_c                   14.8538(8)
_cell_angle_alpha                111.379(5)
_cell_angle_beta                 101.712(4)
_cell_angle_gamma                94.591(3)
_cell_volume                     1439.46(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.1990
_cell_measurement_theta_min      3.8250
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8363
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.523
_diffrn_reflns_theta_min         3.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -15.00   1.00    1.00    --  -41.33 -57.00-180.00   98
  2  ω    -90.00  -3.00   1.00    1.00    --  -41.33 125.00  30.00   87
  3  ω   -114.00  -9.00   1.00    1.00    --  -41.33 -77.00 -60.00  105
  4  ω     95.00 157.00   1.00    5.00    --  106.22 125.00   0.00   62
  5  ω     26.00 108.00   1.00    5.00    --  106.22 -94.00  30.00   82
  6  ω     34.00 121.00   1.00    5.00    --  106.22 -61.00  60.00   87
  7  ω     77.00 175.00   1.00    5.00    --  106.22  61.00  60.00   98
  8  ω     37.00 114.00   1.00    5.00    --  106.22-125.00-120.00   77
  9  ω     57.00 109.00   1.00    5.00    --  106.22 -45.00-120.00   52
 10  ω     43.00 108.00   1.00    5.00    --  106.22 -94.00 -90.00   65
 11  ω     57.00 178.00   1.00    5.00    --  106.22  15.00-180.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0488961000
_diffrn_orient_matrix_UB_12      0.1260711000
_diffrn_orient_matrix_UB_13      0.0442912000
_diffrn_orient_matrix_UB_21      0.0629476000
_diffrn_orient_matrix_UB_22      -0.0008604000
_diffrn_orient_matrix_UB_23      0.1047449000
_diffrn_orient_matrix_UB_31      0.1794824000
_diffrn_orient_matrix_UB_32      -0.0106553000
_diffrn_orient_matrix_UB_33      -0.0173193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4441
_reflns_number_total             5483
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.326
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.051
_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)+(0.0629P)²+0.7591P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C010(H01G,H01H), C013(H01A,H01B), C017(H01I,H01J), C018(H01K,H01L), C019(H01C,
 H01D), C01A(H01E,H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012),
 C015(H015), C016(H016)
;
_atom_sites_solution_hydrogens   geom
_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
F001 F -0.01500(18) 0.26124(11) 0.12730(11) 0.0310(3) Uani 1 1 d . . . . .
F002 F 0.27224(19) 0.90623(12) 0.06298(10) 0.0331(3) Uani 1 1 d . . . . .
F003 F 0.21120(19) 0.75201(11) 0.07723(10) 0.0323(3) Uani 1 1 d . . . . .
F004 F -0.0864(2) 0.41932(13) 0.14466(12) 0.0374(4) Uani 1 1 d . . . . .
F005 F 0.46516(19) 0.84340(14) 0.13926(11) 0.0355(4) Uani 1 1 d . . . . .
F006 F -0.07274(19) 0.36132(13) 0.26331(11) 0.0356(3) Uani 1 1 d . . . . .
O007 O 0.0424(2) 1.01557(13) 0.29160(12) 0.0273(4) Uani 1 1 d . . . . .
O008 O 0.4335(2) 0.49772(14) 0.19736(13) 0.0301(4) Uani 1 1 d . . . . .
N009 N 0.2723(2) 0.37023(15) 0.30232(14) 0.0222(4) Uani 1 1 d . . . . .
N00A N 0.3105(2) 0.86268(15) 0.29223(14) 0.0210(4) Uani 1 1 d . . . . .
N00B N 0.5702(2) 0.97935(16) 0.35363(15) 0.0253(4) Uani 1 1 d . . . . .
N00C N 0.2088(3) 0.50251(16) 0.43679(15) 0.0254(4) Uani 1 1 d . . . . .
N00D N 0.5116(2) 0.84180(16) 0.41714(15) 0.0251(4) Uani 1 1 d . . . . .
N00E N 0.3608(3) 0.36226(16) 0.45820(15) 0.0250(4) Uani 1 1 d . . . . .
C00F C 0.2807(3) 0.41343(18) 0.40372(16) 0.0212(4) Uani 1 1 d . . . . .
C00G C 0.1666(3) 0.79993(17) 0.29842(16) 0.0203(4) Uani 1 1 d . . . . .
C00H C 0.0182(3) 0.82311(18) 0.25002(16) 0.0225(4) Uani 1 1 d . . . . .
C00I C 0.4711(3) 0.89577(18) 0.35758(16) 0.0202(4) Uani 1 1 d . . . . .
C00J C 0.3679(3) 0.29428(17) 0.25205(16) 0.0211(4) Uani 1 1 d . . . . .
C00K C 0.0606(3) 0.91445(18) 0.21637(16) 0.0221(4) Uani 1 1 d . . . . .
C00L C 0.3783(3) 0.30684(18) 0.16411(17) 0.0240(5) Uani 1 1 d . . . . .
C00M C 0.1895(3) 0.42060(18) 0.23578(16) 0.0229(5) Uani 1 1 d . . . . .
H00M H 0.1964 0.4993 0.2737 0.027 Uiso 1 1 calc R . . . .
C00N C 0.4437(3) 0.21496(18) 0.27860(18) 0.0247(5) Uani 1 1 d . . . . .
H00N H 0.4396 0.2077 0.3381 0.030 Uiso 1 1 calc R . . . .
C00O C 0.2551(3) 0.91595(17) 0.22328(16) 0.0211(4) Uani 1 1 d . . . . .
H00O H 0.3143 0.9922 0.2519 0.025 Uiso 1 1 calc R . . . .
C00P C 0.1590(3) 0.72492(18) 0.34382(17) 0.0236(4) Uani 1 1 d . . . . .
H00P H 0.2578 0.7100 0.3772 0.028 Uiso 1 1 calc R . . . .
C00Q C -0.1408(3) 0.7714(2) 0.24422(18) 0.0277(5) Uani 1 1 d . . . . .
H00Q H -0.2395 0.7872 0.2117 0.033 Uiso 1 1 calc R . . . .
C00R C 0.2991(3) 0.40323(18) 0.15777(17) 0.0245(5) Uani 1 1 d . . . . .
C00S C 0.3717(3) 0.4086(2) 0.55646(18) 0.0275(5) Uani 1 1 d . . . . .
H00S H 0.4281 0.3769 0.5976 0.033 Uiso 1 1 calc R . . . .
C00T C 0.6632(3) 0.8805(2) 0.48278(18) 0.0269(5) Uani 1 1 d . . . . .
H00T H 0.6955 0.8469 0.5272 0.032 Uiso 1 1 calc R . . . .
C00U C 0.3034(3) 0.5006(2) 0.59913(17) 0.0273(5) Uani 1 1 d . . . . .
H00U H 0.3124 0.5316 0.6674 0.033 Uiso 1 1 calc R . . . .
C00V C 0.2208(3) 0.54458(19) 0.53511(18) 0.0263(5) Uani 1 1 d . . . . .
H00V H 0.1713 0.6061 0.5614 0.032 Uiso 1 1 calc R . . . .
C00W C -0.0005(3) 0.67323(19) 0.33760(18) 0.0278(5) Uani 1 1 d . . . . .
H00W H -0.0081 0.6228 0.3672 0.033 Uiso 1 1 calc R . . . .
C00X C 0.4622(3) 0.2396(2) 0.09986(19) 0.0312(5) Uani 1 1 d . . . . .
H00X H 0.4699 0.2483 0.0414 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.2997(3) 0.85437(19) 0.12567(17) 0.0254(5) Uani 1 1 d . . . . .
C00Z C 0.7745(3) 0.9677(2) 0.48825(17) 0.0273(5) Uani 1 1 d . . . . .
H00Z H 0.8791 0.9940 0.5351 0.033 Uiso 1 1 calc R . . . .
C010 C -0.0533(3) 0.9123(2) 0.11983(18) 0.0277(5) Uani 1 1 d . . . . .
H01G H -0.1718 0.8854 0.1126 0.033 Uiso 1 1 calc R . . . .
H01H H -0.0175 0.8670 0.0618 0.033 Uiso 1 1 calc R . . . .
C011 C 0.7213(3) 1.0137(2) 0.41993(18) 0.0282(5) Uani 1 1 d . . . . .
H011 H 0.7944 1.0715 0.4201 0.034 Uiso 1 1 calc R . . . .
C012 C 0.5256(3) 0.14725(19) 0.21237(19) 0.0278(5) Uani 1 1 d . . . . .
H012 H 0.5755 0.0929 0.2277 0.033 Uiso 1 1 calc R . . . .
C013 C 0.2118(3) 0.3985(2) 0.05424(18) 0.0290(5) Uani 1 1 d . . . . .
H01A H 0.2705 0.3598 0.0046 0.035 Uiso 1 1 calc R . . . .
H01B H 0.0936 0.3631 0.0334 0.035 Uiso 1 1 calc R . . . .
C014 C 0.0037(3) 0.36576(19) 0.19280(17) 0.0265(5) Uani 1 1 d . . . . .
C015 C 0.5350(3) 0.1583(2) 0.1243(2) 0.0333(5) Uani 1 1 d . . . . .
H015 H 0.5900 0.1114 0.0813 0.040 Uiso 1 1 calc R . . . .
C016 C -0.1500(3) 0.6949(2) 0.2881(2) 0.0303(5) Uani 1 1 d . . . . .
H016 H -0.2554 0.6586 0.2844 0.036 Uiso 1 1 calc R . . . .
C017 C -0.0048(3) 1.0924(2) 0.2466(2) 0.0300(5) Uani 1 1 d . . . . .
H01I H 0.0832 1.1569 0.2736 0.036 Uiso 1 1 calc R . . . .
H01J H -0.1107 1.1153 0.2599 0.036 Uiso 1 1 calc R . . . .
C018 C -0.0258(3) 1.0337(2) 0.13488(19) 0.0324(5) Uani 1 1 d . . . . .
H01K H 0.0755 1.0527 0.1155 0.039 Uiso 1 1 calc R . . . .
H01L H -0.1234 1.0511 0.0971 0.039 Uiso 1 1 calc R . . . .
C019 C 0.2262(4) 0.5197(2) 0.0710(2) 0.0365(6) Uani 1 1 d . . . . .
H01C H 0.2232 0.5300 0.0093 0.044 Uiso 1 1 calc R . . . .
H01D H 0.1358 0.5519 0.0991 0.044 Uiso 1 1 calc R . . . .
C01A C 0.3994(4) 0.5685(2) 0.1448(2) 0.0370(6) Uani 1 1 d . . . . .
H01E H 0.4867 0.5725 0.1098 0.044 Uiso 1 1 calc R . . . .
H01F H 0.3978 0.6420 0.1911 0.044 Uiso 1 1 calc R . . . .


_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 C014 1.347(3) . ?
F002 C00Y 1.341(3) . ?
F003 C00Y 1.342(3) . ?
F004 C014 1.339(3) . ?
F005 C00Y 1.346(3) . ?
F006 C014 1.338(3) . ?
O007 C00K 1.441(3) . ?
O007 C017 1.445(3) . ?
O008 C00R 1.447(3) . ?
O008 C01A 1.434(3) . ?
N009 C00F 1.387(3) . ?
N009 C00J 1.410(3) . ?
N009 C00M 1.470(3) . ?
N00A C00G 1.419(3) . ?
N00A C00I 1.386(3) . ?
N00A C00O 1.464(3) . ?
N00B C00I 1.344(3) . ?
N00B C011 1.333(3) . ?
N00C C00F 1.336(3) . ?
N00C C00V 1.339(3) . ?
N00D C00I 1.336(3) . ?
N00D C00T 1.334(3) . ?
N00E C00F 1.341(3) . ?
N00E C00S 1.342(3) . ?
C00G C00H 1.391(3) . ?
C00G C00P 1.395(3) . ?
C00H C00K 1.510(3) . ?
C00H C00Q 1.385(3) . ?
C00J C00L 1.394(3) . ?
C00J C00N 1.396(3) . ?
C00K C00O 1.561(3) . ?
C00K C010 1.530(3) . ?
C00L C00R 1.501(3) . ?
C00L C00X 1.383(3) . ?
C00M H00M 0.9800 . ?
C00M C00R 1.564(3) . ?
C00M C014 1.521(3) . ?
C00N H00N 0.9300 . ?
C00N C012 1.391(3) . ?
C00O H00O 0.9800 . ?
C00O C00Y 1.516(3) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C016 1.396(3) . ?
C00R C013 1.534(3) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.374(4) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.377(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.380(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C016 1.395(4) . ?
C00X H00X 0.9300 . ?
C00X C015 1.395(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.380(3) . ?
C010 H01G 0.9700 . ?
C010 H01H 0.9700 . ?
C010 C018 1.535(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C015 1.385(4) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C019 1.526(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H01I 0.9700 . ?
C017 H01J 0.9700 . ?
C017 C018 1.520(4) . ?
C018 H01K 0.9700 . ?
C018 H01L 0.9700 . ?
C019 H01C 0.9700 . ?
C019 H01D 0.9700 . ?
C019 C01A 1.521(4) . ?
C01A H01E 0.9700 . ?
C01A H01F 0.9700 . ?

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
C00K O007 C017 109.88(17) . . ?
C01A O008 C00R 110.37(18) . . ?
C00F N009 C00J 127.72(19) . . ?
C00F N009 C00M 121.52(18) . . ?
C00J N009 C00M 109.18(18) . . ?
C00G N00A C00O 109.34(17) . . ?
C00I N00A C00G 127.18(18) . . ?
C00I N00A C00O 121.38(18) . . ?
C011 N00B C00I 115.2(2) . . ?
C00F N00C C00V 115.5(2) . . ?
C00T N00D C00I 115.2(2) . . ?
C00F N00E C00S 115.2(2) . . ?
N00C C00F N009 116.20(19) . . ?
N00C C00F N00E 126.9(2) . . ?
N00E C00F N009 116.9(2) . . ?
C00H C00G N00A 109.55(19) . . ?
C00H C00G C00P 120.7(2) . . ?
C00P C00G N00A 129.7(2) . . ?
C00G C00H C00K 110.25(19) . . ?
C00Q C00H C00G 121.1(2) . . ?
C00Q C00H C00K 128.5(2) . . ?
N00B C00I N00A 115.8(2) . . ?
N00D C00I N00A 117.31(19) . . ?
N00D C00I N00B 126.9(2) . . ?
C00L C00J N009 109.4(2) . . ?
C00L C00J C00N 121.2(2) . . ?
C00N C00J N009 129.4(2) . . ?
O007 C00K C00H 107.41(18) . . ?
O007 C00K C00O 107.47(17) . . ?
O007 C00K C010 103.80(18) . . ?
C00H C00K C00O 101.60(18) . . ?
C00H C00K C010 118.09(19) . . ?
C010 C00K C00O 117.83(19) . . ?
C00J C00L C00R 110.3(2) . . ?
C00X C00L C00J 120.7(2) . . ?
C00X C00L C00R 128.9(2) . . ?
N009 C00M H00M 109.7 . . ?
N009 C00M C00R 103.89(18) . . ?
N009 C00M C014 108.40(18) . . ?
C00R C00M H00M 109.7 . . ?
C014 C00M H00M 109.7 . . ?
C014 C00M C00R 115.26(18) . . ?
C00J C00N H00N 121.4 . . ?
C012 C00N C00J 117.2(2) . . ?
C012 C00N H00N 121.4 . . ?
N00A C00O C00K 104.54(17) . . ?
N00A C00O H00O 109.4 . . ?
N00A C00O C00Y 108.52(18) . . ?
C00K C00O H00O 109.4 . . ?
C00Y C00O C00K 115.27(18) . . ?
C00Y C00O H00O 109.4 . . ?
C00G C00P H00P 121.1 . . ?
C00W C00P C00G 117.9(2) . . ?
C00W C00P H00P 121.1 . . ?
C00H C00Q H00Q 120.6 . . ?
C00H C00Q C016 118.7(2) . . ?
C016 C00Q H00Q 120.6 . . ?
O008 C00R C00L 107.79(18) . . ?
O008 C00R C00M 107.05(18) . . ?
O008 C00R C013 104.06(18) . . ?
C00L C00R C00M 101.41(18) . . ?
C00L C00R C013 118.3(2) . . ?
C013 C00R C00M 117.6(2) . . ?
N00E C00S H00S 118.5 . . ?
N00E C00S C00U 123.1(2) . . ?
C00U C00S H00S 118.5 . . ?
N00D C00T H00T 118.3 . . ?
N00D C00T C00Z 123.4(2) . . ?
C00Z C00T H00T 118.3 . . ?
C00S C00U H00U 121.8 . . ?
C00S C00U C00V 116.4(2) . . ?
C00V C00U H00U 121.8 . . ?
N00C C00V C00U 122.9(2) . . ?
N00C C00V H00V 118.6 . . ?
C00U C00V H00V 118.6 . . ?
C00P C00W H00W 119.1 . . ?
C00P C00W C016 121.8(2) . . ?
C016 C00W H00W 119.1 . . ?
C00L C00X H00X 120.6 . . ?
C00L C00X C015 118.8(2) . . ?
C015 C00X H00X 120.6 . . ?
F002 C00Y F003 107.37(18) . . ?
F002 C00Y F005 106.14(19) . . ?
F002 C00Y C00O 112.00(19) . . ?
F003 C00Y F005 105.73(19) . . ?
F003 C00Y C00O 112.95(19) . . ?
F005 C00Y C00O 112.18(19) . . ?
C00T C00Z H00Z 122.0 . . ?
C00T C00Z C011 115.9(2) . . ?
C011 C00Z H00Z 122.0 . . ?
C00K C010 H01G 111.3 . . ?
C00K C010 H01H 111.3 . . ?
C00K C010 C018 102.23(18) . . ?
H01G C010 H01H 109.2 . . ?
C018 C010 H01G 111.3 . . ?
C018 C010 H01H 111.3 . . ?
N00B C011 C00Z 123.2(2) . . ?
N00B C011 H011 118.4 . . ?
C00Z C011 H011 118.4 . . ?
C00N C012 H012 119.0 . . ?
C015 C012 C00N 122.0(2) . . ?
C015 C012 H012 119.0 . . ?
C00R C013 H01A 111.3 . . ?
C00R C013 H01B 111.3 . . ?
H01A C013 H01B 109.2 . . ?
C019 C013 C00R 102.46(19) . . ?
C019 C013 H01A 111.3 . . ?
C019 C013 H01B 111.3 . . ?
F001 C014 C00M 112.51(19) . . ?
F004 C014 F001 106.98(19) . . ?
F004 C014 C00M 111.63(19) . . ?
F006 C014 F001 105.93(19) . . ?
F006 C014 F004 107.0(2) . . ?
F006 C014 C00M 112.36(19) . . ?
C00X C015 H015 119.9 . . ?
C012 C015 C00X 120.1(2) . . ?
C012 C015 H015 119.9 . . ?
C00Q C016 H016 120.1 . . ?
C00W C016 C00Q 119.8(2) . . ?
C00W C016 H016 120.1 . . ?
O007 C017 H01I 110.3 . . ?
O007 C017 H01J 110.3 . . ?
O007 C017 C018 107.13(19) . . ?
H01I C017 H01J 108.5 . . ?
C018 C017 H01I 110.3 . . ?
C018 C017 H01J 110.3 . . ?
C010 C018 H01K 111.3 . . ?
C010 C018 H01L 111.3 . . ?
C017 C018 C010 102.5(2) . . ?
C017 C018 H01K 111.3 . . ?
C017 C018 H01L 111.3 . . ?
H01K C018 H01L 109.2 . . ?
C013 C019 H01C 111.3 . . ?
C013 C019 H01D 111.3 . . ?
H01C C019 H01D 109.2 . . ?
C01A C019 C013 102.2(2) . . ?
C01A C019 H01C 111.3 . . ?
C01A C019 H01D 111.3 . . ?
O008 C01A C019 107.0(2) . . ?
O008 C01A H01E 110.3 . . ?
O008 C01A H01F 110.3 . . ?
C019 C01A H01E 110.3 . . ?
C019 C01A H01F 110.3 . . ?
H01E C01A H01F 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.666
