# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_15114_auto
_database_code_depnum_ccdc_archive 'CCDC 2475106'
loop_
_audit_author_name
_audit_author_address
'Han Li'
;South China University of Technology
China
;
_audit_update_record             
;
2025-07-23 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_audit_creation_date             2025-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5-(4-bromophenyl)-2-(tert-butyl)-6-fluoro-1-phenyl-1,4-dihydropyrimidine
_chemical_formula_moiety         '2(C20 H20 Br F N2)'
_chemical_formula_sum            'C40 H40 Br2 F2 N4'
_chemical_formula_weight         774.58
_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'
Br Br -0.6763 1.2805 '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'

_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                   5.8689(4)
_cell_length_b                   11.6621(10)
_cell_length_c                   12.8743(10)
_cell_angle_alpha                92.300(6)
_cell_angle_beta                 90.755(6)
_cell_angle_gamma                93.448(6)
_cell_volume                     878.75(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2940
_cell_measurement_theta_min      3.7950
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.051
_diffrn_reflns_theta_min         3.436
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  39.00   1.00    1.50    --   35.25 -77.00  30.00   41
  2  ω     42.00 102.00   1.00    1.50    --   35.25  57.00   0.00   60
  3  ω    -13.00  28.00   1.00    1.50    --   35.25 -77.00  90.00   41
  4  ω     46.00  82.00   1.00    1.50    --   35.25-125.00 -30.00   36
  5  ω    -21.00  52.00   1.00    1.50    --   35.25 -57.00 120.00   73
  6  ω     33.00  94.00   1.00    1.50    --   35.25  57.00 -60.00   61
  7  ω     55.00  84.00   1.00    1.50    --   35.25-125.00-180.00   29
  8  ω     16.00  95.00   1.00    1.50    --   35.25  37.00 -90.00   79
  9  ω     41.00  67.00   1.00    1.00    --  105.75 -94.00-120.00   26
 10  ω    142.00 168.00   1.00    1.00    --  105.75 111.00  30.00   26
 11  ω     37.00 123.00   1.00    1.00    --  105.75 -30.00  60.00   86
 12  ω    111.00 149.00   1.00    1.00    --  105.75 111.00 120.00   38
 13  ω     39.00 132.00   1.00    1.00    --  105.75 -77.00  90.00   93
 14  ω     39.00 100.00   1.00    1.00    --  105.75-111.00  90.00   61
 15  ω     48.00 108.00   1.00    1.00    --  105.75-111.00   0.00   60
 16  ω     88.00 164.00   1.00    1.00    --  105.75  61.00-120.00   76
 17  ω    131.00 157.00   1.00    1.00    --  105.75  15.00-180.00   26
 18  ω     84.00 112.00   1.00    1.00    --  105.75  15.00-180.00   28
 19  ω     81.00 106.00   1.00    1.00    --  105.75-111.00-180.00   25
 20  ω     70.00 105.00   1.00    1.00    --  105.75 -94.00-120.00   35
 21  ω     61.00 124.00   1.00    1.00    --  105.75 178.00 120.00   63
 22  ω    110.00 135.00   1.00    1.00    --  105.75 111.00  30.00   25
 23  ω     44.00 127.00   1.00    1.00    --  105.75 -30.00-150.00   83
 24  ω     88.00 170.00   1.00    1.00    --  105.75  61.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1247005000
_diffrn_orient_matrix_UB_12      -0.0030326000
_diffrn_orient_matrix_UB_13      0.1058130000
_diffrn_orient_matrix_UB_21      -0.1061043000
_diffrn_orient_matrix_UB_22      -0.1222415000
_diffrn_orient_matrix_UB_23      0.0146159000
_diffrn_orient_matrix_UB_31      0.2058199000
_diffrn_orient_matrix_UB_32      -0.0509036000
_diffrn_orient_matrix_UB_33      -0.0541817000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2784
_reflns_number_total             3312
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0121(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.041
_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)+(0.0786P)²+0.0995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C3(H3), C18(H18), C2(H2), C17(H17), C16(H16), C6(H6),
 C5(H5)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_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
Br1 Br 0.59009(8) 0.18191(3) 1.02301(3) 0.0623(2) Uani 1 1 d . . . . .
F1 F 0.0136(4) 0.63314(18) 0.82857(16) 0.0550(6) Uani 1 1 d . . . . .
N1 N 0.1003(4) 0.7209(2) 0.67960(19) 0.0356(6) Uani 1 1 d . . . . .
N2 N 0.3522(4) 0.6414(2) 0.5571(2) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.3253(5) 0.5648(2) 0.7361(2) 0.0332(6) Uani 1 1 d . . . . .
C14 C 0.1056(5) 0.8363(2) 0.7267(2) 0.0346(6) Uani 1 1 d . . . . .
C9 C 0.1910(5) 0.7063(2) 0.5780(2) 0.0327(6) Uani 1 1 d . . . . .
C008 C 0.1581(5) 0.6364(3) 0.7480(2) 0.0351(6) Uani 1 1 d . . . . .
C4 C 0.3803(5) 0.4737(2) 0.8060(2) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.5042(6) 0.3001(3) 0.9354(2) 0.0405(7) Uani 1 1 d . . . . .
C10 C 0.0703(5) 0.7602(3) 0.4870(2) 0.0395(7) Uani 1 1 d . . . . .
C8 C 0.4666(5) 0.5839(3) 0.6396(2) 0.0413(7) Uani 1 1 d . . . . .
H8A H 0.605294 0.629179 0.659662 0.050 Uiso 1 1 calc R U . . .
H8B H 0.510610 0.509870 0.612141 0.050 Uiso 1 1 calc R U . . .
C19 C -0.0769(6) 0.8681(3) 0.7876(3) 0.0448(7) Uani 1 1 d . . . . .
H19 H -0.202216 0.816885 0.796230 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2915(6) 0.9125(3) 0.7142(3) 0.0455(8) Uani 1 1 d . . . . .
H15 H 0.414027 0.890568 0.674514 0.055 Uiso 1 1 calc R U . . .
C13 C -0.1161(6) 0.8414(3) 0.5188(3) 0.0491(8) Uani 1 1 d . . . . .
H13A H -0.225027 0.801751 0.561721 0.074 Uiso 1 1 calc R U . . .
H13B H -0.191778 0.865681 0.457681 0.074 Uiso 1 1 calc R U . . .
H13C H -0.047716 0.907379 0.556973 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2487(6) 0.8260(4) 0.4225(3) 0.0583(10) Uani 1 1 d . . . . .
H12A H 0.320642 0.888268 0.464301 0.088 Uiso 1 1 calc R U . . .
H12B H 0.175379 0.855940 0.363146 0.088 Uiso 1 1 calc R U . . .
H12C H 0.361856 0.774875 0.399545 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5787(6) 0.4153(3) 0.7916(3) 0.0558(10) Uani 1 1 d . . . . .
H3 H 0.673446 0.434907 0.736923 0.067 Uiso 1 1 calc R U . . .
C18 C -0.0689(7) 0.9767(4) 0.8350(3) 0.0595(10) Uani 1 1 d . . . . .
H18 H -0.189202 0.998479 0.876219 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0459(7) 0.6594(4) 0.4221(3) 0.0602(10) Uani 1 1 d . . . . .
H11A H 0.066947 0.608383 0.398842 0.090 Uiso 1 1 calc R U . . .
H11B H -0.122108 0.688297 0.363031 0.090 Uiso 1 1 calc R U . . .
H11C H -0.155384 0.618583 0.463892 0.090 Uiso 1 1 calc R U . . .
C2 C 0.6396(6) 0.3297(4) 0.8551(3) 0.0592(10) Uani 1 1 d . . . . .
H2 H 0.772911 0.292347 0.843005 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1155(8) 1.0526(3) 0.8217(3) 0.0653(12) Uani 1 1 d . . . . .
H17 H 0.119279 1.125496 0.853957 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2952(7) 1.0213(3) 0.7609(3) 0.0589(10) Uani 1 1 d . . . . .
H16 H 0.418630 1.073421 0.751308 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3076(7) 0.3542(4) 0.9534(3) 0.0622(11) Uani 1 1 d . . . . .
H6 H 0.215022 0.332961 1.008374 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2466(7) 0.4401(3) 0.8905(3) 0.0566(10) Uani 1 1 d . . . . .
H5 H 0.113288 0.476823 0.904151 0.068 Uiso 1 1 calc R U . . .


_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
Br1 C1 1.903(3) . ?
F1 C008 1.349(3) . ?
N1 C14 1.452(4) . ?
N1 C9 1.427(4) . ?
N1 C008 1.401(4) . ?
N2 C9 1.272(4) . ?
N2 C8 1.456(4) . ?
C7 C008 1.333(4) . ?
C7 C4 1.467(4) . ?
C7 C8 1.519(4) . ?
C14 C19 1.396(4) . ?
C14 C15 1.380(4) . ?
C9 C10 1.536(4) . ?
C4 C3 1.395(4) . ?
C4 C5 1.404(4) . ?
C1 C2 1.355(5) . ?
C1 C6 1.366(5) . ?
C10 C13 1.538(4) . ?
C10 C12 1.534(4) . ?
C10 C11 1.535(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C18 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(6) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.374(5) . ?
C5 H5 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
C9 N1 C14 118.2(2) . . ?
C008 N1 C14 114.2(2) . . ?
C008 N1 C9 114.1(2) . . ?
C9 N2 C8 120.5(3) . . ?
C008 C7 C4 126.3(3) . . ?
C008 C7 C8 114.0(3) . . ?
C4 C7 C8 119.7(2) . . ?
C19 C14 N1 119.1(3) . . ?
C15 C14 N1 120.6(3) . . ?
C15 C14 C19 120.3(3) . . ?
N1 C9 C10 118.4(2) . . ?
N2 C9 N1 123.3(3) . . ?
N2 C9 C10 118.0(3) . . ?
F1 C008 N1 110.5(2) . . ?
C7 C008 F1 123.1(3) . . ?
C7 C008 N1 126.4(3) . . ?
C3 C4 C7 120.0(3) . . ?
C3 C4 C5 115.5(3) . . ?
C5 C4 C7 124.5(3) . . ?
C2 C1 Br1 119.3(3) . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 Br1 120.1(3) . . ?
C9 C10 C13 114.9(3) . . ?
C12 C10 C9 109.2(2) . . ?
C12 C10 C13 109.0(3) . . ?
C12 C10 C11 110.5(3) . . ?
C11 C10 C9 105.9(3) . . ?
C11 C10 C13 107.4(3) . . ?
N2 C8 C7 114.9(2) . . ?
N2 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C14 C19 H19 120.4 . . ?
C18 C19 C14 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3 118.7 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?

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
Br1 C1 C2 C3 -179.9(3) . . . . ?
Br1 C1 C6 C5 179.6(4) . . . . ?
N1 C14 C19 C18 178.0(3) . . . . ?
N1 C14 C15 C16 -179.0(3) . . . . ?
N1 C9 C10 C13 9.3(4) . . . . ?
N1 C9 C10 C12 132.0(3) . . . . ?
N1 C9 C10 C11 -109.0(3) . . . . ?
N2 C9 C10 C13 -177.7(3) . . . . ?
N2 C9 C10 C12 -54.9(4) . . . . ?
N2 C9 C10 C11 64.1(3) . . . . ?
C7 C4 C3 C2 179.6(4) . . . . ?
C7 C4 C5 C6 -179.8(4) . . . . ?
C14 N1 C9 N2 122.1(3) . . . . ?
C14 N1 C9 C10 -65.2(3) . . . . ?
C14 N1 C008 F1 59.4(3) . . . . ?
C14 N1 C008 C7 -123.0(3) . . . . ?
C14 C19 C18 C17 0.4(6) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C9 N1 C14 C19 143.0(3) . . . . ?
C9 N1 C14 C15 -39.1(4) . . . . ?
C9 N1 C008 F1 -160.5(2) . . . . ?
C9 N1 C008 C7 17.2(4) . . . . ?
C9 N2 C8 C7 24.7(4) . . . . ?
C008 N1 C14 C19 -78.6(3) . . . . ?
C008 N1 C14 C15 99.3(3) . . . . ?
C008 N1 C9 N2 -16.3(4) . . . . ?
C008 N1 C9 C10 156.4(3) . . . . ?
C008 C7 C4 C3 -171.4(3) . . . . ?
C008 C7 C4 C5 7.7(5) . . . . ?
C008 C7 C8 N2 -23.0(4) . . . . ?
C4 C7 C008 F1 -0.4(5) . . . . ?
C4 C7 C008 N1 -177.7(3) . . . . ?
C4 C7 C8 N2 157.2(3) . . . . ?
C4 C3 C2 C1 -0.2(7) . . . . ?
C1 C6 C5 C4 0.8(7) . . . . ?
C8 N2 C9 N1 -4.7(4) . . . . ?
C8 N2 C9 C10 -177.4(3) . . . . ?
C8 C7 C008 F1 179.8(3) . . . . ?
C8 C7 C008 N1 2.5(5) . . . . ?
C8 C7 C4 C3 8.4(5) . . . . ?
C8 C7 C4 C5 -172.5(4) . . . . ?
C19 C14 C15 C16 -1.1(5) . . . . ?
C19 C18 C17 C16 0.0(6) . . . . ?
C15 C14 C19 C18 0.1(5) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C18 C17 C16 C15 -1.0(6) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
C5 C4 C3 C2 0.4(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 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_chemical_properties_physical    Air-sensitive
