# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_19011507_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2353412'
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H19 F3 N2 O2'
_chemical_formula_sum            'C33 H19 F3 N2 O2'
_chemical_formula_weight         532.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F'
_chemical_oxdiff_usercomment     X1
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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                   26.4492(10)
_cell_length_b                   16.7231(6)
_cell_length_c                   5.3699(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.146(4)
_cell_angle_gamma                90
_cell_volume                     2368.96(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4008
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8320
_cell_measurement_theta_min      4.9960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58860
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.831
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7230
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_min         8.693
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -21.00   1.00    3.00    --  -41.14 -38.00-150.00   94
  2  ω     24.00  68.00   1.00    3.00    --   41.14-125.00-180.00   44
  3  ω     24.00  64.00   1.00    3.00    --   41.14-125.00  90.00   40
  4  ω     31.00  96.00   1.00    3.00    --   41.14-125.00 -90.00   65
  5  ω     44.00  73.00   1.00   17.50    --  107.79 -45.00 120.00   29
  6  ω     92.00 134.00   1.00   17.50    --  107.79 -45.00 120.00   42
  7  ω     54.00  89.00   1.00   17.50    --  107.79-125.00 -30.00   35
  8  ω     32.00 132.00   1.00   17.50    --  107.79 -77.00  30.00  100
  9  ω     26.00 107.00   1.00   17.50    --  107.79 -94.00 -30.00   81
 10  ω     36.00 171.00   1.00   17.50    --  107.79   0.00  30.00  135
;
_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      -0.0257837000
_diffrn_orient_matrix_UB_12      0.0187343000
_diffrn_orient_matrix_UB_13      -0.2600317000
_diffrn_orient_matrix_UB_21      -0.0412660000
_diffrn_orient_matrix_UB_22      -0.0625249000
_diffrn_orient_matrix_UB_23      0.0424515000
_diffrn_orient_matrix_UB_31      -0.0322583000
_diffrn_orient_matrix_UB_32      0.0650104000
_diffrn_orient_matrix_UB_33      0.1155818000
_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                3037
_reflns_number_total             3890
_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         0.399
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.070
_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)+(0.1124P)²+8.0088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014)
;
_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
O001 O 0.38835(13) 0.3011(2) -0.2397(6) 0.0335(8) Uani 1 1 d . . . . .
F002 F 0.64281(12) 0.4379(2) 0.0741(7) 0.0552(10) Uani 1 1 d . . . . .
O003 O 0.40168(13) 0.4563(2) 0.4672(6) 0.0343(8) Uani 1 1 d . . . . .
N004 N 0.13775(13) 0.5492(2) 0.8351(7) 0.0256(8) Uani 1 1 d . . . . .
F005 F 0.64405(14) 0.3655(3) 0.4026(8) 0.0680(13) Uani 1 1 d . . . . .
F006 F 0.64250(14) 0.3102(3) 0.0435(10) 0.0743(14) Uani 1 1 d . . . . .
N007 N 0.40868(14) 0.3772(3) 0.1154(7) 0.0303(9) Uani 1 1 d . . . . .
C008 C 0.18573(16) 0.4721(3) 0.5430(7) 0.0231(9) Uani 1 1 d . . . . .
H008 H 0.2085 0.5142 0.5338 0.028 Uiso 1 1 calc R . . . .
C009 C 0.23846(16) 0.3905(3) 0.2654(8) 0.0237(9) Uani 1 1 d . . . . .
C00A C 0.14483(16) 0.4795(3) 0.6922(7) 0.0231(9) Uani 1 1 d . . . . .
C00B C 0.14932(18) 0.6356(3) 1.1642(8) 0.0289(10) Uani 1 1 d . . . . .
C00C C 0.09037(17) 0.5799(3) 0.8833(8) 0.0275(9) Uani 1 1 d . . . . .
C00D C 0.09593(19) 0.6327(3) 1.0875(8) 0.0299(10) Uani 1 1 d . . . . .
C00E C 0.32799(16) 0.3985(3) 0.2347(8) 0.0268(9) Uani 1 1 d . . . . .
C00F C 0.28597(17) 0.4187(3) 0.3600(8) 0.0248(9) Uani 1 1 d . . . . .
H00F H 0.2891 0.4501 0.5032 0.030 Uiso 1 1 calc R . . . .
C00G C 0.19290(16) 0.4026(3) 0.4083(8) 0.0243(9) Uani 1 1 d . . . . .
C00H C 0.15741(16) 0.3410(3) 0.4166(8) 0.0268(9) Uani 1 1 d . . . . .
H00H H 0.1613 0.2948 0.3235 0.032 Uiso 1 1 calc R . . . .
C00I C 0.32413(17) 0.3535(3) 0.0185(8) 0.0266(9) Uani 1 1 d . . . . .
C00J C 0.11063(16) 0.4163(3) 0.7040(8) 0.0261(9) Uani 1 1 d . . . . .
H00J H 0.0838 0.4198 0.8066 0.031 Uiso 1 1 calc R . . . .
C00K C 0.11692(17) 0.3481(3) 0.5611(9) 0.0294(10) Uani 1 1 d . . . . .
H00K H 0.0934 0.3068 0.5636 0.035 Uiso 1 1 calc R . . . .
C00L C 0.27724(17) 0.3286(3) -0.0849(8) 0.0278(9) Uani 1 1 d . . . . .
H00L H 0.2744 0.2998 -0.2333 0.033 Uiso 1 1 calc R . . . .
C00M C 0.23485(17) 0.3480(3) 0.0392(8) 0.0263(9) Uani 1 1 d . . . . .
H00M H 0.2031 0.3324 -0.0292 0.032 Uiso 1 1 calc R . . . .
C00N C 0.17423(17) 0.5846(3) 1.0052(8) 0.0256(9) Uani 1 1 d . . . . .
C00O C 0.22662(17) 0.5756(3) 1.0244(8) 0.0283(10) Uani 1 1 d . . . . .
H00O H 0.2430 0.5424 0.9170 0.034 Uiso 1 1 calc R . . . .
C00P C 0.37595(17) 0.3378(3) -0.0641(8) 0.0274(9) Uani 1 1 d . . . . .
C00Q C 0.25361(19) 0.6192(3) 1.2136(9) 0.0327(10) Uani 1 1 d . . . . .
H00Q H 0.2887 0.6146 1.2321 0.039 Uiso 1 1 calc R . . . .
C00R C 0.38264(17) 0.4160(3) 0.2972(8) 0.0292(10) Uani 1 1 d . . . . .
C00S C 0.1776(2) 0.6777(3) 1.3524(9) 0.0348(11) Uani 1 1 d . . . . .
H00S H 0.1616 0.7110 1.4610 0.042 Uiso 1 1 calc R . . . .
C00T C 0.0540(2) 0.6735(3) 1.1696(10) 0.0356(11) Uani 1 1 d . . . . .
H00T H 0.0573 0.7084 1.3045 0.043 Uiso 1 1 calc R . . . .
C00U C 0.2295(2) 0.6688(3) 1.3735(9) 0.0360(11) Uani 1 1 d . . . . .
H00U H 0.2486 0.6966 1.4972 0.043 Uiso 1 1 calc R . . . .
C00V C 0.46255(17) 0.3727(3) 0.1222(8) 0.0300(10) Uani 1 1 d . . . . .
C00W C 0.04300(18) 0.5676(3) 0.7547(9) 0.0345(11) Uani 1 1 d . . . . .
H00W H 0.0393 0.5335 0.6178 0.041 Uiso 1 1 calc R . . . .
C00X C 0.48855(19) 0.3361(3) 0.3244(9) 0.0341(11) Uani 1 1 d . . . . .
H00X H 0.4709 0.3122 0.4484 0.041 Uiso 1 1 calc R . . . .
C00Y C 0.56709(18) 0.3706(3) 0.1534(9) 0.0336(11) Uani 1 1 d . . . . .
C00Z C 0.00188(19) 0.6083(4) 0.8395(10) 0.0398(12) Uani 1 1 d . . . . .
H00Z H -0.0301 0.6007 0.7589 0.048 Uiso 1 1 calc R . . . .
C010 C 0.6237(2) 0.3713(4) 0.1672(11) 0.0411(12) Uani 1 1 d . . . . .
C011 C 0.0074(2) 0.6602(4) 1.0430(10) 0.0403(12) Uani 1 1 d . . . . .
H011 H -0.0210 0.6864 1.0948 0.048 Uiso 1 1 calc R . . . .
C012 C 0.54047(19) 0.4047(4) -0.0531(9) 0.0367(11) Uani 1 1 d . . . . .
H012 H 0.5579 0.4268 -0.1808 0.044 Uiso 1 1 calc R . . . .
C013 C 0.48820(19) 0.4057(3) -0.0683(9) 0.0333(11) Uani 1 1 d . . . . .
H013 H 0.4703 0.4284 -0.2060 0.040 Uiso 1 1 calc R . . . .
C014 C 0.54103(19) 0.3356(3) 0.3399(10) 0.0364(11) Uani 1 1 d . . . . .
H014 H 0.5588 0.3116 0.4758 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
O001 C00P 1.191(6) . ?
F002 C010 1.336(7) . ?
O003 C00R 1.215(6) . ?
N004 C00A 1.415(6) . ?
N004 C00C 1.396(6) . ?
N004 C00N 1.410(6) . ?
F005 C010 1.341(7) . ?
F006 C010 1.333(7) . ?
N007 C00P 1.412(6) . ?
N007 C00R 1.395(6) . ?
N007 C00V 1.424(6) . ?
C008 H008 0.9300 . ?
C008 C00A 1.397(6) . ?
C008 C00G 1.388(6) . ?
C009 C00F 1.402(6) . ?
C009 C00G 1.489(6) . ?
C009 C00M 1.405(6) . ?
C00A C00J 1.395(6) . ?
C00B C00D 1.443(7) . ?
C00B C00N 1.405(6) . ?
C00B C00S 1.402(7) . ?
C00C C00D 1.407(7) . ?
C00C C00W 1.401(7) . ?
C00D C00T 1.402(7) . ?
C00E C00F 1.382(6) . ?
C00E C00I 1.381(6) . ?
C00E C00R 1.489(6) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.397(6) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.372(6) . ?
C00I C00L 1.386(6) . ?
C00I C00P 1.494(6) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.392(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.383(6) . ?
C00M H00M 0.9300 . ?
C00N C00O 1.390(6) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.403(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.383(7) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.376(8) . ?
C00T H00T 0.9300 . ?
C00T C011 1.382(8) . ?
C00U H00U 0.9300 . ?
C00V C00X 1.385(7) . ?
C00V C013 1.382(7) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.387(7) . ?
C00X H00X 0.9300 . ?
C00X C014 1.385(7) . ?
C00Y C010 1.493(7) . ?
C00Y C012 1.392(7) . ?
C00Y C014 1.386(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.395(8) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.379(7) . ?
C013 H013 0.9300 . ?
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
C00C N004 C00A 124.0(4) . . ?
C00C N004 C00N 107.8(4) . . ?
C00N N004 C00A 125.9(4) . . ?
C00P N007 C00V 123.8(4) . . ?
C00R N007 C00P 112.7(4) . . ?
C00R N007 C00V 123.4(4) . . ?
C00A C008 H008 119.5 . . ?
C00G C008 H008 119.5 . . ?
C00G C008 C00A 120.9(4) . . ?
C00F C009 C00G 120.3(4) . . ?
C00F C009 C00M 119.1(4) . . ?
C00M C009 C00G 120.5(4) . . ?
C008 C00A N004 121.5(4) . . ?
C00J C00A N004 119.2(4) . . ?
C00J C00A C008 119.4(4) . . ?
C00N C00B C00D 107.3(4) . . ?
C00S C00B C00D 133.1(5) . . ?
C00S C00B C00N 119.6(4) . . ?
N004 C00C C00D 109.3(4) . . ?
N004 C00C C00W 129.6(4) . . ?
C00W C00C C00D 121.0(4) . . ?
C00C C00D C00B 106.8(4) . . ?
C00T C00D C00B 132.4(5) . . ?
C00T C00D C00C 120.7(5) . . ?
C00F C00E C00R 130.1(4) . . ?
C00I C00E C00F 121.9(4) . . ?
C00I C00E C00R 108.0(4) . . ?
C009 C00F H00F 120.9 . . ?
C00E C00F C009 118.2(4) . . ?
C00E C00F H00F 120.9 . . ?
C008 C00G C009 121.9(4) . . ?
C008 C00G C00H 118.9(4) . . ?
C00H C00G C009 119.1(4) . . ?
C00G C00H H00H 119.7 . . ?
C00K C00H C00G 120.6(4) . . ?
C00K C00H H00H 119.7 . . ?
C00E C00I C00L 120.7(4) . . ?
C00E C00I C00P 109.4(4) . . ?
C00L C00I C00P 129.9(4) . . ?
C00A C00J H00J 120.3 . . ?
C00K C00J C00A 119.5(4) . . ?
C00K C00J H00J 120.3 . . ?
C00H C00K C00J 120.8(4) . . ?
C00H C00K H00K 119.6 . . ?
C00J C00K H00K 119.6 . . ?
C00I C00L H00L 121.0 . . ?
C00M C00L C00I 118.0(4) . . ?
C00M C00L H00L 121.0 . . ?
C009 C00M H00M 119.1 . . ?
C00L C00M C009 121.9(4) . . ?
C00L C00M H00M 119.1 . . ?
C00B C00N N004 108.7(4) . . ?
C00O C00N N004 129.4(4) . . ?
C00O C00N C00B 121.9(4) . . ?
C00N C00O H00O 121.6 . . ?
C00N C00O C00Q 116.8(4) . . ?
C00Q C00O H00O 121.6 . . ?
O001 C00P N007 126.2(4) . . ?
O001 C00P C00I 129.6(4) . . ?
N007 C00P C00I 104.2(4) . . ?
C00O C00Q H00Q 119.1 . . ?
C00U C00Q C00O 121.8(5) . . ?
C00U C00Q H00Q 119.1 . . ?
O003 C00R N007 125.8(4) . . ?
O003 C00R C00E 128.4(4) . . ?
N007 C00R C00E 105.7(4) . . ?
C00B C00S H00S 120.6 . . ?
C00U C00S C00B 118.8(5) . . ?
C00U C00S H00S 120.6 . . ?
C00D C00T H00T 121.1 . . ?
C011 C00T C00D 117.7(5) . . ?
C011 C00T H00T 121.1 . . ?
C00Q C00U H00U 119.5 . . ?
C00S C00U C00Q 121.0(5) . . ?
C00S C00U H00U 119.5 . . ?
C00X C00V N007 118.8(4) . . ?
C013 C00V N007 120.2(4) . . ?
C013 C00V C00X 120.9(4) . . ?
C00C C00W H00W 121.3 . . ?
C00Z C00W C00C 117.4(5) . . ?
C00Z C00W H00W 121.3 . . ?
C00V C00X H00X 120.4 . . ?
C014 C00X C00V 119.3(5) . . ?
C014 C00X H00X 120.4 . . ?
C012 C00Y C010 118.9(5) . . ?
C014 C00Y C010 121.1(5) . . ?
C014 C00Y C012 120.0(5) . . ?
C00W C00Z H00Z 119.3 . . ?
C00W C00Z C011 121.5(5) . . ?
C011 C00Z H00Z 119.3 . . ?
F002 C010 F005 106.0(5) . . ?
F002 C010 C00Y 113.1(5) . . ?
F005 C010 C00Y 112.3(5) . . ?
F006 C010 F002 106.7(5) . . ?
F006 C010 F005 106.0(5) . . ?
F006 C010 C00Y 112.2(5) . . ?
C00T C011 C00Z 121.6(5) . . ?
C00T C011 H011 119.2 . . ?
C00Z C011 H011 119.2 . . ?
C00Y C012 H012 120.0 . . ?
C013 C012 C00Y 119.9(5) . . ?
C013 C012 H012 120.0 . . ?
C00V C013 H013 120.2 . . ?
C012 C013 C00V 119.7(5) . . ?
C012 C013 H013 120.2 . . ?
C00X C014 C00Y 120.2(5) . . ?
C00X C014 H014 119.9 . . ?
C00Y C014 H014 119.9 . . ?

_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5736 869 8305 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4264 864 8305 nmt -0.9999 -0.0004 -0.7125 0.0001 -1.0000 0.0003 -0.0001
0.0000 0.9997

_twin_special_details            
;
Component 2 rotated by 179.9912° 
 around [-0.34 0.00 0.94] (reciprocal) or [-0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_18111207
_database_code_depnum_ccdc_archive 'CCDC 2353414'
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H19 F3 N2 O2'
_chemical_formula_sum            'C33 H19 F3 N2 O2'
_chemical_formula_weight         532.50
_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 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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                   9.9594(3)
_cell_length_b                   7.8920(2)
_cell_length_c                   32.1717(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.018(2)
_cell_angle_gamma                90
_cell_volume                     2525.17(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3471
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      73.0740
_cell_measurement_theta_min      4.4480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            8322
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.329
_diffrn_reflns_theta_min         4.446
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3900
_reflns_number_total             4836
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.049
_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)+(0.0840P)²+0.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K),
 C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.59196(16) 0.0292(2) 0.44674(5) 0.0319(4) Uani 1 1 d . . . . .
O002 O 1.03583(16) -0.1269(2) 0.46530(5) 0.0311(4) Uani 1 1 d . . . . .
F003 F 0.6562(2) -0.7881(2) 0.54467(7) 0.0579(5) Uani 1 1 d . . . . .
F004 F 0.52738(19) -0.6249(2) 0.57713(7) 0.0572(5) Uani 1 1 d . . . . .
F005 F 0.7345(2) -0.6536(3) 0.59777(7) 0.0708(7) Uani 1 1 d . . . . .
N006 N 0.80398(18) -0.0878(2) 0.46288(6) 0.0249(4) Uani 1 1 d . . . . .
N007 N 0.6908(2) 1.0345(2) 0.31147(6) 0.0299(4) Uani 1 1 d . . . . .
C008 C 0.7649(2) -0.2263(3) 0.48780(7) 0.0250(4) Uani 1 1 d . . . . .
C009 C 0.8623(2) 0.8644(3) 0.34860(7) 0.0261(4) Uani 1 1 d . . . . .
H009 H 0.9209 0.9561 0.3487 0.031 Uiso 1 1 calc R . . . .
C00A C 0.7964(2) 0.1626(3) 0.42527(6) 0.0241(4) Uani 1 1 d . . . . .
C00B C 0.9040(2) 0.7125(3) 0.36711(7) 0.0260(4) Uani 1 1 d . . . . .
H00B H 0.9905 0.7033 0.3793 0.031 Uiso 1 1 calc R . . . .
C00C C 0.8162(2) 0.5728(3) 0.36756(6) 0.0254(4) Uani 1 1 d . . . . .
C00D C 0.8559(2) 0.4119(3) 0.38851(6) 0.0255(4) Uani 1 1 d . . . . .
C00E C 0.7564(2) 0.3083(3) 0.40462(7) 0.0261(4) Uani 1 1 d . . . . .
H00E H 0.6659 0.3374 0.4014 0.031 Uiso 1 1 calc R . . . .
C00F C 0.9375(2) -0.0455(3) 0.45456(6) 0.0251(4) Uani 1 1 d . . . . .
C00G C 0.6630(2) -0.2042(3) 0.51514(7) 0.0268(4) Uani 1 1 d . . . . .
H00G H 0.6209 -0.0996 0.5172 0.032 Uiso 1 1 calc R . . . .
C00H C 0.9297(2) 0.1158(3) 0.43086(6) 0.0256(4) Uani 1 1 d . . . . .
C00I C 0.8296(2) -0.3826(3) 0.48485(7) 0.0279(4) Uani 1 1 d . . . . .
H00I H 0.8975 -0.3970 0.4664 0.034 Uiso 1 1 calc R . . . .
C00J C 0.7127(2) 0.0342(3) 0.44550(6) 0.0246(4) Uani 1 1 d . . . . .
C00K C 0.7917(2) -0.5164(3) 0.50972(7) 0.0298(5) Uani 1 1 d . . . . .
H00K H 0.8350 -0.6205 0.5082 0.036 Uiso 1 1 calc R . . . .
C00L C 0.7525(2) 1.1166(3) 0.27919(8) 0.0316(5) Uani 1 1 d . . . . .
C00M C 0.7340(2) 0.8799(3) 0.33004(7) 0.0267(4) Uani 1 1 d . . . . .
C00N C 0.6879(2) 0.5916(3) 0.34860(7) 0.0304(5) Uani 1 1 d . . . . .
H00N H 0.6285 0.5006 0.3487 0.036 Uiso 1 1 calc R . . . .
C00O C 0.9917(2) 0.3618(3) 0.39375(7) 0.0280(4) Uani 1 1 d . . . . .
H00O H 1.0576 0.4290 0.3826 0.034 Uiso 1 1 calc R . . . .
C00P C 1.0301(2) 0.2139(3) 0.41519(7) 0.0284(4) Uani 1 1 d . . . . .
H00P H 1.1201 0.1827 0.4188 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.6896(2) -0.4946(3) 0.53675(7) 0.0288(4) Uani 1 1 d . . . . .
C00R C 0.6245(2) -0.3395(3) 0.53942(7) 0.0285(4) Uani 1 1 d . . . . .
H00R H 0.5552 -0.3264 0.5574 0.034 Uiso 1 1 calc R . . . .
C00S C 0.5705(2) 1.1167(3) 0.31862(8) 0.0329(5) Uani 1 1 d . . . . .
C00T C 0.5547(3) 1.2529(3) 0.29040(8) 0.0375(5) Uani 1 1 d . . . . .
C00U C 0.6709(3) 1.2536(3) 0.26551(8) 0.0372(5) Uani 1 1 d . . . . .
C00V C 0.6465(2) 0.7410(3) 0.32972(7) 0.0315(5) Uani 1 1 d . . . . .
H00V H 0.5609 0.7495 0.3169 0.038 Uiso 1 1 calc R . . . .
C00W C 0.8696(3) 1.0739(3) 0.25981(8) 0.0380(5) Uani 1 1 d . . . . .
H00W H 0.9218 0.9816 0.2686 0.046 Uiso 1 1 calc R . . . .
C00X C 0.6510(3) -0.6394(3) 0.56410(9) 0.0369(5) Uani 1 1 d . . . . .
C00Y C 0.4781(3) 1.0838(4) 0.34817(8) 0.0415(6) Uani 1 1 d . . . . .
H00Y H 0.4900 0.9950 0.3670 0.050 Uiso 1 1 calc R . . . .
C00Z C 0.4411(3) 1.3561(4) 0.29108(11) 0.0500(7) Uani 1 1 d . . . . .
H00Z H 0.4288 1.4453 0.2724 0.060 Uiso 1 1 calc R . . . .
C010 C 0.9048(3) 1.1749(5) 0.22691(10) 0.0515(7) Uani 1 1 d . . . . .
H010 H 0.9830 1.1504 0.2135 0.062 Uiso 1 1 calc R . . . .
C011 C 0.7101(3) 1.3538(4) 0.23240(11) 0.0522(8) Uani 1 1 d . . . . .
H011 H 0.6587 1.4466 0.2235 0.063 Uiso 1 1 calc R . . . .
C012 C 0.3666(3) 1.1899(5) 0.34843(10) 0.0557(8) Uani 1 1 d . . . . .
H012 H 0.3027 1.1717 0.3680 0.067 Uiso 1 1 calc R . . . .
C013 C 0.3476(3) 1.3230(5) 0.32004(11) 0.0591(9) Uani 1 1 d . . . . .
H013 H 0.2709 1.3899 0.3207 0.071 Uiso 1 1 calc R . . . .
C014 C 0.8261(3) 1.3124(5) 0.21334(11) 0.0598(9) Uani 1 1 d . . . . .
H014 H 0.8525 1.3772 0.1910 0.072 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
O001 C00J 1.206(3) . ?
O002 C00F 1.206(3) . ?
F003 C00X 1.333(3) . ?
F004 C00X 1.326(3) . ?
F005 C00X 1.336(4) . ?
N006 C008 1.422(3) . ?
N006 C00F 1.411(3) . ?
N006 C00J 1.418(3) . ?
N007 C00L 1.394(3) . ?
N007 C00M 1.416(3) . ?
N007 C00S 1.392(3) . ?
C008 C00G 1.388(3) . ?
C008 C00I 1.397(3) . ?
C009 H009 0.9300 . ?
C009 C00B 1.392(3) . ?
C009 C00M 1.387(3) . ?
C00A C00E 1.377(3) . ?
C00A C00H 1.380(3) . ?
C00A C00J 1.484(3) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.408(3) . ?
C00C C00D 1.481(3) . ?
C00C C00N 1.394(3) . ?
C00D C00E 1.405(3) . ?
C00D C00O 1.411(3) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.484(3) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.389(3) . ?
C00H C00P 1.381(3) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.389(3) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.383(3) . ?
C00L C00U 1.409(3) . ?
C00L C00W 1.392(4) . ?
C00M C00V 1.400(3) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.380(3) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.399(3) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.390(3) . ?
C00Q C00X 1.504(3) . ?
C00R H00R 0.9300 . ?
C00S C00T 1.410(4) . ?
C00S C00Y 1.382(4) . ?
C00T C00U 1.441(4) . ?
C00T C00Z 1.395(4) . ?
C00U C011 1.399(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C010 1.385(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.391(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.377(6) . ?
C010 H010 0.9300 . ?
C010 C014 1.396(5) . ?
C011 H011 0.9300 . ?
C011 C014 1.376(6) . ?
C012 H012 0.9300 . ?
C012 C013 1.398(6) . ?
C013 H013 0.9300 . ?
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
C00F N006 C008 125.28(18) . . ?
C00F N006 C00J 110.83(18) . . ?
C00J N006 C008 123.74(18) . . ?
C00L N007 C00M 125.3(2) . . ?
C00S N007 C00L 108.9(2) . . ?
C00S N007 C00M 125.3(2) . . ?
C00G C008 N006 119.44(19) . . ?
C00G C008 C00I 120.6(2) . . ?
C00I C008 N006 119.97(19) . . ?
C00B C009 H009 119.7 . . ?
C00M C009 H009 119.7 . . ?
C00M C009 C00B 120.5(2) . . ?
C00E C00A C00H 122.6(2) . . ?
C00E C00A C00J 128.80(19) . . ?
C00H C00A C00J 108.60(18) . . ?
C009 C00B H00B 119.8 . . ?
C009 C00B C00C 120.5(2) . . ?
C00C C00B H00B 119.8 . . ?
C00B C00C C00D 121.6(2) . . ?
C00N C00C C00B 117.9(2) . . ?
C00N C00C C00D 120.46(19) . . ?
C00E C00D C00C 119.3(2) . . ?
C00E C00D C00O 118.92(19) . . ?
C00O C00D C00C 121.7(2) . . ?
C00A C00E C00D 118.1(2) . . ?
C00A C00E H00E 120.9 . . ?
C00D C00E H00E 120.9 . . ?
O002 C00F N006 125.4(2) . . ?
O002 C00F C00H 128.6(2) . . ?
N006 C00F C00H 106.02(18) . . ?
C008 C00G H00G 120.2 . . ?
C008 C00G C00R 119.5(2) . . ?
C00R C00G H00G 120.2 . . ?
C00A C00H C00F 108.68(19) . . ?
C00A C00H C00P 120.8(2) . . ?
C00P C00H C00F 130.5(2) . . ?
C008 C00I H00I 120.3 . . ?
C00K C00I C008 119.5(2) . . ?
C00K C00I H00I 120.3 . . ?
O001 C00J N006 125.7(2) . . ?
O001 C00J C00A 128.40(19) . . ?
N006 C00J C00A 105.86(18) . . ?
C00I C00K H00K 120.0 . . ?
C00Q C00K C00I 119.9(2) . . ?
C00Q C00K H00K 120.0 . . ?
N007 C00L C00U 108.6(2) . . ?
C00W C00L N007 129.3(2) . . ?
C00W C00L C00U 121.9(2) . . ?
C009 C00M N007 120.7(2) . . ?
C009 C00M C00V 119.5(2) . . ?
C00V C00M N007 119.7(2) . . ?
C00C C00N H00N 119.0 . . ?
C00V C00N C00C 122.0(2) . . ?
C00V C00N H00N 119.0 . . ?
C00D C00O H00O 119.0 . . ?
C00P C00O C00D 121.9(2) . . ?
C00P C00O H00O 119.0 . . ?
C00H C00P C00O 117.6(2) . . ?
C00H C00P H00P 121.2 . . ?
C00O C00P H00P 121.2 . . ?
C00K C00Q C00R 120.6(2) . . ?
C00K C00Q C00X 119.5(2) . . ?
C00R C00Q C00X 119.9(2) . . ?
C00G C00R C00Q 119.9(2) . . ?
C00G C00R H00R 120.1 . . ?
C00Q C00R H00R 120.1 . . ?
N007 C00S C00T 108.4(2) . . ?
C00Y C00S N007 129.5(2) . . ?
C00Y C00S C00T 122.1(2) . . ?
C00S C00T C00U 107.2(2) . . ?
C00Z C00T C00S 119.8(3) . . ?
C00Z C00T C00U 133.0(3) . . ?
C00L C00U C00T 106.9(2) . . ?
C011 C00U C00L 119.5(3) . . ?
C011 C00U C00T 133.6(3) . . ?
C00M C00V H00V 120.2 . . ?
C00N C00V C00M 119.6(2) . . ?
C00N C00V H00V 120.2 . . ?
C00L C00W H00W 121.5 . . ?
C010 C00W C00L 117.1(3) . . ?
C010 C00W H00W 121.5 . . ?
F003 C00X F005 105.6(2) . . ?
F003 C00X C00Q 112.2(2) . . ?
F004 C00X F003 106.5(2) . . ?
F004 C00X F005 107.5(3) . . ?
F004 C00X C00Q 112.9(2) . . ?
F005 C00X C00Q 111.8(2) . . ?
C00S C00Y H00Y 121.6 . . ?
C00S C00Y C012 116.9(3) . . ?
C012 C00Y H00Y 121.6 . . ?
C00T C00Z H00Z 120.7 . . ?
C013 C00Z C00T 118.5(3) . . ?
C013 C00Z H00Z 120.7 . . ?
C00W C010 H010 119.1 . . ?
C00W C010 C014 121.7(3) . . ?
C014 C010 H010 119.1 . . ?
C00U C011 H011 120.7 . . ?
C014 C011 C00U 118.7(3) . . ?
C014 C011 H011 120.7 . . ?
C00Y C012 H012 119.1 . . ?
C00Y C012 C013 121.9(3) . . ?
C013 C012 H012 119.1 . . ?
C00Z C013 C012 120.8(3) . . ?
C00Z C013 H013 119.6 . . ?
C012 C013 H013 119.6 . . ?
C010 C014 H014 119.5 . . ?
C011 C014 C010 121.1(3) . . ?
C011 C014 H014 119.5 . . ?

####################################################################### 
# 
# 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_19010403
_database_code_depnum_ccdc_archive 'CCDC 2353413'
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H19 F3 N2 O2'
_chemical_formula_sum            'C33 H19 F3 N2 O2'
_chemical_formula_weight         532.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F'
_chemical_oxdiff_usercomment     3Fmo
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1951(3)
_cell_length_b                   10.5832(2)
_cell_length_c                   17.5467(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.318(2)
_cell_angle_gamma                90
_cell_volume                     2608.30(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    292.9(3)
_cell_measurement_theta_max      74.7420
_cell_measurement_theta_min      4.2830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14097
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8076
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.922
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    4.04    --  -41.14 -38.00  30.00   88
  2  ω   -115.00 -25.00   1.00    4.04    --  -41.14 -38.00 120.00   90
  3  ω     38.00 135.00   1.00   16.18    --  109.40 -45.00-120.00   97
  4  ω     81.00 169.00   1.00   16.18    --  109.40  30.00  60.00   88
  5  ω     36.00  97.00   1.00   16.18    --  109.40-125.00 150.00   61
  6  ω     38.00 135.00   1.00   16.18    --  109.40 -77.00 120.00   97
;
_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      -0.0497728000
_diffrn_orient_matrix_UB_12      0.0098842000
_diffrn_orient_matrix_UB_13      0.0721746000
_diffrn_orient_matrix_UB_21      -0.0949281000
_diffrn_orient_matrix_UB_22      -0.0395401000
_diffrn_orient_matrix_UB_23      -0.0480733000
_diffrn_orient_matrix_UB_31      0.0235338000
_diffrn_orient_matrix_UB_32      -0.1396944000
_diffrn_orient_matrix_UB_33      0.0187329000
_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                4049
_reflns_number_total             5132
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_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         0.577
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.048
_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)+(0.1105P)²+0.5211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00F(H00F), C00H(H00H), C00J(H00J), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014)
;
_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
O001 O 0.46939(13) 0.45292(16) 0.31482(9) 0.0595(4) Uani 1 1 d . . . . .
O002 O 0.48757(13) 0.22837(16) 0.54066(9) 0.0617(4) Uani 1 1 d . . . . .
N003 N 0.49623(13) 0.31534(15) 0.41983(9) 0.0455(4) Uani 1 1 d . . . . .
N004 N 0.11932(14) 0.60719(19) 0.31483(10) 0.0562(5) Uani 1 1 d . . . . .
C005 C 0.45158(15) 0.41786(18) 0.37641(11) 0.0454(4) Uani 1 1 d . . . . .
C006 C 0.55884(14) 0.22759(18) 0.39167(11) 0.0445(4) Uani 1 1 d . . . . .
C007 C 0.38107(14) 0.46950(19) 0.42222(10) 0.0449(4) Uani 1 1 d . . . . .
C008 C 0.38662(15) 0.40230(19) 0.49019(11) 0.0461(4) Uani 1 1 d . . . . .
C009 C 0.31607(15) 0.56544(19) 0.40396(11) 0.0473(4) Uani 1 1 d . . . . .
H009 H 0.3137 0.6101 0.3581 0.057 Uiso 1 1 calc R . . . .
C00A C 0.46033(16) 0.30413(19) 0.49047(11) 0.0475(5) Uani 1 1 d . . . . .
C00B C 0.25388(16) 0.5935(2) 0.45636(11) 0.0484(5) Uani 1 1 d . . . . .
C00C C 0.61860(16) 0.2659(2) 0.34038(12) 0.0519(5) Uani 1 1 d . . . . .
H00C H 0.6200 0.3502 0.3256 0.062 Uiso 1 1 calc R . . . .
C00D C 0.18349(16) 0.6973(2) 0.44059(12) 0.0505(5) Uani 1 1 d . . . . .
C00E C 0.15467(16) 0.6152(2) 0.24533(12) 0.0526(5) Uani 1 1 d . . . . .
C00F C 0.32660(18) 0.4287(2) 0.54344(12) 0.0550(5) Uani 1 1 d . . . . .
H00F H 0.3304 0.3842 0.5895 0.066 Uiso 1 1 calc R . . . .
C00G C 0.12160(17) 0.7057(2) 0.37077(12) 0.0540(5) Uani 1 1 d . . . . .
C00H C 0.26014(17) 0.5248(2) 0.52529(12) 0.0555(5) Uani 1 1 d . . . . .
H00H H 0.2185 0.5441 0.5600 0.067 Uiso 1 1 calc R . . . .
F00I F 0.7231(3) -0.0451(3) 0.22684(14) 0.1606(14) Uani 1 1 d . . . . .
C00J C 0.55768(17) 0.1015(2) 0.41392(14) 0.0552(5) Uani 1 1 d . . . . .
H00J H 0.5175 0.0753 0.4483 0.066 Uiso 1 1 calc R . . . .
C00K C 0.13530(17) 0.5006(2) 0.20518(13) 0.0582(6) Uani 1 1 d . . . . .
C00L C 0.67522(18) 0.0534(2) 0.33322(13) 0.0572(5) Uani 1 1 d . . . . .
C00M C 0.20364(18) 0.7134(2) 0.21698(13) 0.0592(6) Uani 1 1 d . . . . .
H00M H 0.2152 0.7886 0.2442 0.071 Uiso 1 1 calc R . . . .
C00N C 0.67623(19) 0.1784(2) 0.31112(14) 0.0596(6) Uani 1 1 d . . . . .
H00N H 0.7159 0.2040 0.2763 0.072 Uiso 1 1 calc R . . . .
C00O C 0.61643(19) 0.0151(2) 0.38484(15) 0.0602(6) Uani 1 1 d . . . . .
H00O H 0.6163 -0.0690 0.4002 0.072 Uiso 1 1 calc R . . . .
C00P C 0.17907(18) 0.7925(2) 0.49483(14) 0.0593(6) Uani 1 1 d . . . . .
H00P H 0.2183 0.7877 0.5420 0.071 Uiso 1 1 calc R . . . .
F00Q F 0.7296(3) -0.1538(2) 0.3242(2) 0.1764(18) Uani 1 1 d . . . . .
C00R C 0.08547(18) 0.4210(3) 0.25192(15) 0.0628(6) Uani 1 1 d . . . . .
C00S C 0.07729(17) 0.4892(3) 0.31922(14) 0.0621(6) Uani 1 1 d . . . . .
C00T C 0.0607(2) 0.8079(3) 0.35649(15) 0.0709(7) Uani 1 1 d . . . . .
H00T H 0.0201 0.8131 0.3100 0.085 Uiso 1 1 calc R . . . .
F00U F 0.82667(19) -0.0126(4) 0.3174(3) 0.1800(17) Uani 1 1 d . . . . .
C00V C 0.1181(2) 0.8934(3) 0.48027(16) 0.0685(7) Uani 1 1 d . . . . .
H00V H 0.1163 0.9556 0.5175 0.082 Uiso 1 1 calc R . . . .
C00W C 0.2349(2) 0.6957(3) 0.14656(15) 0.0682(7) Uani 1 1 d . . . . .
H00W H 0.2694 0.7592 0.1265 0.082 Uiso 1 1 calc R . . . .
C00X C 0.2153(2) 0.5835(3) 0.10532(15) 0.0741(7) Uani 1 1 d . . . . .
H00X H 0.2354 0.5747 0.0575 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.1673(2) 0.4869(3) 0.13351(15) 0.0717(7) Uani 1 1 d . . . . .
H00Y H 0.1558 0.4124 0.1056 0.086 Uiso 1 1 calc R . . . .
C00Z C 0.7381(2) -0.0390(3) 0.30116(18) 0.0746(7) Uani 1 1 d . . . . .
C010 C 0.0340(2) 0.4386(3) 0.37804(19) 0.0827(8) Uani 1 1 d . . . . .
H010 H 0.0299 0.4834 0.4230 0.099 Uiso 1 1 calc R . . . .
C011 C 0.0596(2) 0.9024(3) 0.41067(17) 0.0755(8) Uani 1 1 d . . . . .
H011 H 0.0196 0.9717 0.4002 0.091 Uiso 1 1 calc R . . . .
C012 C 0.0467(2) 0.2996(3) 0.2429(2) 0.0821(8) Uani 1 1 d . . . . .
H012 H 0.0505 0.2538 0.1982 0.098 Uiso 1 1 calc R . . . .
C013 C 0.0037(3) 0.2494(4) 0.2998(3) 0.0997(11) Uani 1 1 d . . . . .
H013 H -0.0216 0.1683 0.2941 0.120 Uiso 1 1 calc R . . . .
C014 C -0.0033(3) 0.3171(4) 0.3665(3) 0.1024(12) Uani 1 1 d . . . . .
H014 H -0.0336 0.2804 0.4045 0.123 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
O001 C005 1.204(2) . ?
O002 C00A 1.212(3) . ?
N003 C005 1.421(2) . ?
N003 C006 1.422(3) . ?
N003 C00A 1.412(3) . ?
N004 C00E 1.387(3) . ?
N004 C00G 1.429(3) . ?
N004 C00S 1.391(3) . ?
C005 C007 1.476(3) . ?
C006 C00C 1.384(3) . ?
C006 C00J 1.391(3) . ?
C007 C008 1.381(3) . ?
C007 C009 1.378(3) . ?
C008 C00A 1.474(3) . ?
C008 C00F 1.381(3) . ?
C009 H009 0.9300 . ?
C009 C00B 1.396(3) . ?
C00B C00D 1.484(3) . ?
C00B C00H 1.403(3) . ?
C00C H00C 0.9300 . ?
C00C C00N 1.383(3) . ?
C00D C00G 1.403(3) . ?
C00D C00P 1.394(3) . ?
C00E C00K 1.410(3) . ?
C00E C00M 1.382(4) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.392(3) . ?
C00G C00T 1.385(3) . ?
C00H H00H 0.9300 . ?
F00I C00Z 1.292(4) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.384(3) . ?
C00K C00R 1.432(4) . ?
C00K C00Y 1.405(4) . ?
C00L C00N 1.379(3) . ?
C00L C00O 1.379(3) . ?
C00L C00Z 1.488(4) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.385(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00V 1.375(4) . ?
F00Q C00Z 1.292(4) . ?
C00R C00S 1.403(4) . ?
C00R C012 1.398(4) . ?
C00S C010 1.383(4) . ?
C00T H00T 0.9300 . ?
C00T C011 1.381(4) . ?
F00U C00Z 1.279(4) . ?
C00V H00V 0.9300 . ?
C00V C011 1.377(4) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.397(4) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.361(5) . ?
C00Y H00Y 0.9300 . ?
C010 H010 0.9300 . ?
C010 C014 1.393(5) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.351(5) . ?
C013 H013 0.9300 . ?
C013 C014 1.389(6) . ?
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
C005 N003 C006 124.39(16) . . ?
C00A N003 C005 110.19(16) . . ?
C00A N003 C006 124.97(16) . . ?
C00E N004 C00G 125.8(2) . . ?
C00E N004 C00S 108.4(2) . . ?
C00S N004 C00G 125.7(2) . . ?
O001 C005 N003 125.55(19) . . ?
O001 C005 C007 128.45(19) . . ?
N003 C005 C007 106.01(15) . . ?
C00C C006 N003 120.48(18) . . ?
C00C C006 C00J 119.8(2) . . ?
C00J C006 N003 119.70(19) . . ?
C008 C007 C005 108.72(18) . . ?
C009 C007 C005 129.06(17) . . ?
C009 C007 C008 122.20(19) . . ?
C007 C008 C00A 108.52(18) . . ?
C007 C008 C00F 121.1(2) . . ?
C00F C008 C00A 130.37(18) . . ?
C007 C009 H009 121.0 . . ?
C007 C009 C00B 118.02(18) . . ?
C00B C009 H009 121.0 . . ?
O002 C00A N003 125.2(2) . . ?
O002 C00A C008 128.33(19) . . ?
N003 C00A C008 106.51(16) . . ?
C009 C00B C00D 120.53(18) . . ?
C009 C00B C00H 119.4(2) . . ?
C00H C00B C00D 120.08(19) . . ?
C006 C00C H00C 120.1 . . ?
C00N C00C C006 119.8(2) . . ?
C00N C00C H00C 120.1 . . ?
C00G C00D C00B 121.96(19) . . ?
C00P C00D C00B 120.2(2) . . ?
C00P C00D C00G 117.8(2) . . ?
N004 C00E C00K 108.5(2) . . ?
C00M C00E N004 128.8(2) . . ?
C00M C00E C00K 122.6(2) . . ?
C008 C00F H00F 121.4 . . ?
C008 C00F C00H 117.20(19) . . ?
C00H C00F H00F 121.4 . . ?
C00D C00G N004 120.2(2) . . ?
C00T C00G N004 119.6(2) . . ?
C00T C00G C00D 120.2(2) . . ?
C00B C00H H00H 118.9 . . ?
C00F C00H C00B 122.1(2) . . ?
C00F C00H H00H 118.9 . . ?
C006 C00J H00J 120.1 . . ?
C00O C00J C006 119.9(2) . . ?
C00O C00J H00J 120.1 . . ?
C00E C00K C00R 107.3(2) . . ?
C00Y C00K C00E 118.1(2) . . ?
C00Y C00K C00R 134.7(3) . . ?
C00N C00L C00Z 119.5(2) . . ?
C00O C00L C00N 119.9(2) . . ?
C00O C00L C00Z 120.5(2) . . ?
C00E C00M H00M 121.2 . . ?
C00E C00M C00W 117.5(2) . . ?
C00W C00M H00M 121.2 . . ?
C00C C00N H00N 119.8 . . ?
C00L C00N C00C 120.5(2) . . ?
C00L C00N H00N 119.8 . . ?
C00J C00O H00O 119.9 . . ?
C00L C00O C00J 120.1(2) . . ?
C00L C00O H00O 119.9 . . ?
C00D C00P H00P 119.2 . . ?
C00V C00P C00D 121.6(2) . . ?
C00V C00P H00P 119.2 . . ?
C00S C00R C00K 106.7(2) . . ?
C012 C00R C00K 134.0(3) . . ?
C012 C00R C00S 119.3(3) . . ?
N004 C00S C00R 109.1(2) . . ?
C010 C00S N004 129.0(3) . . ?
C010 C00S C00R 121.9(3) . . ?
C00G C00T H00T 119.7 . . ?
C011 C00T C00G 120.6(2) . . ?
C011 C00T H00T 119.7 . . ?
C00P C00V H00V 120.0 . . ?
C00P C00V C011 120.1(2) . . ?
C011 C00V H00V 120.0 . . ?
C00M C00W H00W 119.6 . . ?
C00M C00W C00X 120.8(3) . . ?
C00X C00W H00W 119.6 . . ?
C00W C00X H00X 119.2 . . ?
C00Y C00X C00W 121.5(2) . . ?
C00Y C00X H00X 119.2 . . ?
C00K C00Y H00Y 120.3 . . ?
C00X C00Y C00K 119.5(3) . . ?
C00X C00Y H00Y 120.3 . . ?
F00I C00Z C00L 113.2(3) . . ?
F00I C00Z F00Q 105.0(3) . . ?
F00Q C00Z C00L 114.3(3) . . ?
F00U C00Z F00I 104.4(3) . . ?
F00U C00Z C00L 113.4(3) . . ?
F00U C00Z F00Q 105.6(4) . . ?
C00S C010 H010 121.7 . . ?
C00S C010 C014 116.7(3) . . ?
C014 C010 H010 121.7 . . ?
C00T C011 H011 120.1 . . ?
C00V C011 C00T 119.7(2) . . ?
C00V C011 H011 120.1 . . ?
C00R C012 H012 120.3 . . ?
C013 C012 C00R 119.3(3) . . ?
C013 C012 H012 120.3 . . ?
C012 C013 H013 119.5 . . ?
C012 C013 C014 121.0(3) . . ?
C014 C013 H013 119.5 . . ?
C010 C014 H014 119.1 . . ?
C013 C014 C010 121.8(3) . . ?
C013 C014 H014 119.1 . . ?

_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 5.707
_oxdiff_exptl_absorpt_empirical_full_min 0.409
