# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yyf20230323-n-ph_auto
_database_code_depnum_ccdc_archive 'CCDC 2251314'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3OB00517H 2023
loop_
_audit_author_name
_audit_author_address
'Yunfei Yao'
;Fuzhou University 
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 F6 N4'
_chemical_formula_sum            'C16 H10 F6 N4'
_chemical_formula_weight         372.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNF
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.1807(3)
_cell_length_b                   21.2316(5)
_cell_length_c                   16.3707(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.958(3)
_cell_angle_gamma                90
_cell_volume                     3418.66(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8110
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8658
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.229
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  93.00   0.50    2.00    --   42.40  54.00 162.00   58
  2  ω     19.00  45.00   0.50    2.00    --   42.40  54.00 162.00   52
  3  ω     28.00 117.00   0.50    2.00    --   93.70 -54.00  18.00  178
  4  ω     85.00 139.00   0.50    2.00    --   93.70  54.00 162.00  108
  5  ω     17.00  71.00   0.50    2.00    --   42.40  82.00  30.00  108
  6  ω     17.00  85.00   0.50    2.00    --   42.40  77.00 -90.00  136
  7  ω     44.00  70.00   0.50    2.00    --   42.40  82.00  90.00   52
  8  ω    106.00 131.00   0.50    2.00    --   42.40  82.00  30.00   50
  9  ω     92.00 127.00   0.50    2.00    --   42.40  77.00 -90.00   70
 10  ω    -47.00   4.00   0.50    2.00    --   42.40 -77.00 -60.00  102
 11  ω     43.00  68.00   0.50    2.00    --   42.40 -82.00   0.00   50
 12  ω    101.00 126.00   0.50    2.00    --   42.40  82.00  90.00   50
 13  ω    -33.00  28.00   0.50    2.00    --   42.40 -82.00   0.00  122
 14  ω     16.00  41.00   0.50    2.00    --   42.40  82.00  90.00   50
 15  ω    -27.00  -2.00   0.50    2.00    --   42.40 -54.00  18.00   50
 16  ω     23.00  60.00   0.50    2.00    --   42.40 -77.00 -60.00   74
 17  ω     55.00 118.00   0.50    2.00    --   93.70 -59.00-180.00  126
 18  ω      4.00  29.00   0.50    2.00    --   93.70 -59.00-180.00   50
 19  ω      5.00 120.00   0.50    2.00    --   93.70 -82.00  30.00  230
 20  ω     68.00  93.00   0.50    2.00    --   93.70  33.00-120.00   50
 21  ω      7.00  68.00   0.50    2.00    --   93.70 -50.00 -60.00  122
 22  ω     35.00  67.00   0.50    2.00    --   93.70 -68.00 150.00   64
 23  ω    100.00 183.00   0.50    2.00    --   93.70  42.00 -90.00  166
 24  ω     73.00  98.00   0.50    2.00    --   93.70 -59.00 -60.00   50
 25  ω      6.00  37.00   0.50    2.00    --   93.70 -59.00 -60.00   62
 26  ω    100.00 165.00   0.50    2.00    --   93.70  33.00-120.00  130
 27  ω     12.00 106.00   0.50    2.00    --   93.70 -33.00-180.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1482707000
_diffrn_orient_matrix_UB_12      -0.0001264000
_diffrn_orient_matrix_UB_13      0.0066385000
_diffrn_orient_matrix_UB_21      -0.0383816000
_diffrn_orient_matrix_UB_22      0.0476418000
_diffrn_orient_matrix_UB_23      -0.0733101000
_diffrn_orient_matrix_UB_31      -0.0330762000
_diffrn_orient_matrix_UB_32      -0.0547126000
_diffrn_orient_matrix_UB_33      -0.0637631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2108
_reflns_number_total             3105
_reflns_odcompleteness_completeness 99.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.062
_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)+(0.1725P)²+5.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F001) \\sim Ueq, Uanis(F006) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(F008) \\sim Ueq, Uanis(F00A) \\sim Ueq, Uanis(F00F) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(F0) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 N002(H002), C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O),
 C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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 1.0275(3) 0.44027(15) 0.8029(2) 0.0939(10) Uani 1 1 d . U . . .
N002 N 0.7443(3) 0.52408(15) 0.6967(2) 0.0575(9) Uani 1 1 d . . . . .
H002 H 0.686244 0.502287 0.714665 0.069 Uiso 1 1 calc R U . . .
N003 N 0.9725(3) 0.53295(18) 0.6903(3) 0.0611(10) Uani 1 1 d . . . . .
N004 N 0.5464(3) 0.73349(15) 0.5048(2) 0.0559(9) Uani 1 1 d . . . . .
N005 N 0.5341(4) 0.64122(17) 0.4362(2) 0.0620(10) Uani 1 1 d . . . . .
F006 F 0.8230(4) 0.43291(19) 0.8079(3) 0.1344(17) Uani 1 1 d . U . A 1
F008 F 0.8849(5) 0.39682(15) 0.7037(3) 0.1315(15) Uani 1 1 d . U . . .
C009 C 0.8681(4) 0.50637(18) 0.7117(2) 0.0510(9) Uani 1 1 d . . . . .
F00A F 0.4040(6) 0.6900(2) 0.2876(2) 0.1528(19) Uani 1 1 d . U . B 1
C00B C 0.7040(3) 0.58033(18) 0.6500(2) 0.0508(9) Uani 1 1 d . . . . .
C00C C 0.6057(4) 0.68840(18) 0.5650(2) 0.0515(9) Uani 1 1 d . . . . .
C00D C 0.5956(4) 0.63160(18) 0.5215(2) 0.0529(9) Uani 1 1 d . . . . .
C00E C 0.6436(4) 0.57602(19) 0.5645(3) 0.0561(10) Uani 1 1 d . . . . .
H00E H 0.635106 0.537514 0.536588 0.067 Uiso 1 1 calc R U . . .
F00F F 0.5157(5) 0.7710(3) 0.3211(3) 0.158(2) Uani 1 1 d . U . . .
C00G C 0.5064(4) 0.7010(2) 0.4302(2) 0.0602(11) Uani 1 1 d . . . . .
C00H C 0.7152(4) 0.63791(19) 0.6918(3) 0.0606(11) Uani 1 1 d . . . . .
H00H H 0.757747 0.639217 0.749376 0.073 Uiso 1 1 calc R U . . .
C00I C 0.6658(4) 0.6928(2) 0.6513(3) 0.0621(11) Uani 1 1 d . . . . .
H00I H 0.672152 0.730911 0.679943 0.074 Uiso 1 1 calc R U . . .
C00J C 0.5202(5) 0.7971(2) 0.5254(3) 0.0629(11) Uani 1 1 d . . . . .
C00K C 0.8993(4) 0.4444(2) 0.7576(3) 0.0673(12) Uani 1 1 d . . . . .
C00L C 0.4368(6) 0.7311(3) 0.3482(3) 0.0842(16) Uani 1 1 d . . . . .
C00M C 0.4407(8) 0.8066(3) 0.5775(5) 0.115(2) Uani 1 1 d . U . . .
H00M H 0.403167 0.772373 0.598851 0.137 Uiso 1 1 calc R U . . .
C00O C 0.5771(9) 0.8452(3) 0.4912(5) 0.119(2) Uani 1 1 d . U . . .
H00O H 0.629793 0.837398 0.453574 0.143 Uiso 1 1 calc R U . . .
F0 F 0.3309(4) 0.7624(2) 0.3514(2) 0.147(2) Uani 1 1 d . U . C 2
C1 C 0.4747(15) 0.9165(4) 0.5729(5) 0.170(5) Uani 1 1 d . . . . .
H1 H 0.465083 0.956989 0.592244 0.204 Uiso 1 1 calc R U . . .
C2 C 0.4136(14) 0.8675(5) 0.6002(6) 0.178(5) Uani 1 1 d . . . . .
H2 H 0.353986 0.874280 0.633896 0.213 Uiso 1 1 calc R U . . .
C3 C 0.5536(14) 0.9062(4) 0.5145(8) 0.182(5) Uani 1 1 d . . . . .
H3 H 0.589580 0.940214 0.491754 0.219 Uiso 1 1 calc R U . . .
H003 H 0.965(4) 0.562(2) 0.664(3) 0.059(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C00K 1.327(5) . ?
N002 H002 0.8600 . ?
N002 C009 1.277(5) . ?
N002 C00B 1.421(5) . ?
N003 C009 1.328(5) . ?
N003 H003 0.74(5) . ?
N004 C00C 1.395(5) . ?
N004 C00G 1.370(5) . ?
N004 C00J 1.433(5) . ?
N005 C00D 1.390(5) . ?
N005 C00G 1.298(5) . ?
F006 C00K 1.293(5) . ?
F008 C00K 1.325(6) . ?
C009 C00K 1.508(6) . ?
F00A C00L 1.298(6) . ?
C00B C00E 1.378(6) . ?
C00B C00H 1.392(6) . ?
C00C C00D 1.391(5) . ?
C00C C00I 1.389(5) . ?
C00D C00E 1.397(5) . ?
C00E H00E 0.9300 . ?
F00F C00L 1.321(8) . ?
C00G C00L 1.490(6) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.370(6) . ?
C00I H00I 0.9300 . ?
C00J C00M 1.334(8) . ?
C00J C00O 1.364(8) . ?
C00L F0 1.280(6) . ?
C00M H00M 0.9300 . ?
C00M C2 1.393(10) . ?
C00O H00O 0.9300 . ?
C00O C3 1.388(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.347(15) . ?
C1 C3 1.415(16) . ?
C2 H2 0.9300 . ?
C3 H3 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
C009 N002 H002 120.5 . . ?
C009 N002 C00B 119.0(3) . . ?
C00B N002 H002 120.5 . . ?
C009 N003 H003 122(4) . . ?
C00C N004 C00J 123.6(3) . . ?
C00G N004 C00C 105.0(3) . . ?
C00G N004 C00J 130.8(3) . . ?
C00G N005 C00D 104.6(3) . . ?
N002 C009 N003 129.9(4) . . ?
N002 C009 C00K 115.0(3) . . ?
N003 C009 C00K 115.0(3) . . ?
C00E C00B N002 118.8(4) . . ?
C00E C00B C00H 121.1(3) . . ?
C00H C00B N002 119.8(3) . . ?
C00D C00C N004 105.8(3) . . ?
C00I C00C N004 132.0(4) . . ?
C00I C00C C00D 122.2(3) . . ?
N005 C00D C00C 110.0(3) . . ?
N005 C00D C00E 129.7(4) . . ?
C00C C00D C00E 120.3(4) . . ?
C00B C00E C00D 117.5(4) . . ?
C00B C00E H00E 121.2 . . ?
C00D C00E H00E 121.2 . . ?
N004 C00G C00L 123.4(4) . . ?
N005 C00G N004 114.6(3) . . ?
N005 C00G C00L 122.0(4) . . ?
C00B C00H H00H 118.8 . . ?
C00I C00H C00B 122.3(4) . . ?
C00I C00H H00H 118.8 . . ?
C00C C00I H00I 121.7 . . ?
C00H C00I C00C 116.5(4) . . ?
C00H C00I H00I 121.7 . . ?
C00M C00J N004 118.3(4) . . ?
C00M C00J C00O 122.7(5) . . ?
C00O C00J N004 119.0(5) . . ?
F001 C00K C009 112.8(4) . . ?
F006 C00K F001 107.4(4) . . ?
F006 C00K F008 107.4(4) . . ?
F006 C00K C009 113.5(4) . . ?
F008 C00K F001 104.2(4) . . ?
F008 C00K C009 111.1(4) . . ?
F00A C00L F00F 103.5(5) . . ?
F00A C00L C00G 111.7(5) . . ?
F00F C00L C00G 112.8(5) . . ?
F0 C00L F00F 105.8(5) . . ?
F0 C00L C00G 113.3(4) . . ?
C00J C00M H00M 119.8 . . ?
C00J C00M C2 120.4(8) . . ?
C2 C00M H00M 119.8 . . ?
C00J C00O H00O 121.2 . . ?
C00J C00O C3 117.7(8) . . ?
C3 C00O H00O 121.2 . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C3 119.8(7) . . ?
C3 C1 H1 120.1 . . ?
C00M C2 H2 120.4 . . ?
C1 C2 C00M 119.2(9) . . ?
C1 C2 H2 120.4 . . ?
C00O C3 C1 119.9(9) . . ?
C00O C3 H3 120.1 . . ?
C1 C3 H3 120.1 . . ?

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
N002 C009 C00K F001 -152.8(4) . . . . ?
N002 C009 C00K F006 -30.4(6) . . . . ?
N002 C009 C00K F008 90.7(5) . . . . ?
N002 C00B C00E C00D 175.2(3) . . . . ?
N002 C00B C00H C00I -173.5(4) . . . . ?
N003 C009 C00K F001 29.6(6) . . . . ?
N003 C009 C00K F006 152.0(5) . . . . ?
N003 C009 C00K F008 -86.9(5) . . . . ?
N004 C00C C00D N005 1.1(4) . . . . ?
N004 C00C C00D C00E -178.6(3) . . . . ?
N004 C00C C00I C00H -179.7(4) . . . . ?
N004 C00G C00L F00A -177.1(5) . . . . ?
N004 C00G C00L F00F 66.8(6) . . . . ?
N004 C00G C00L F0 -53.4(8) . . . . ?
N004 C00J C00M C2 179.2(8) . . . . ?
N004 C00J C00O C3 -177.9(7) . . . . ?
N005 C00D C00E C00B 178.4(4) . . . . ?
N005 C00G C00L F00A 2.8(8) . . . . ?
N005 C00G C00L F00F -113.2(6) . . . . ?
N005 C00G C00L F0 126.6(5) . . . . ?
C009 N002 C00B C00E 97.6(4) . . . . ?
C009 N002 C00B C00H -87.8(5) . . . . ?
C00B N002 C009 N003 0.3(7) . . . . ?
C00B N002 C009 C00K -176.9(4) . . . . ?
C00B C00H C00I C00C -1.3(6) . . . . ?
C00C N004 C00G N005 -0.3(5) . . . . ?
C00C N004 C00G C00L 179.7(4) . . . . ?
C00C N004 C00J C00M -58.2(7) . . . . ?
C00C N004 C00J C00O 121.8(6) . . . . ?
C00C C00D C00E C00B -1.9(6) . . . . ?
C00D N005 C00G N004 1.0(5) . . . . ?
C00D N005 C00G C00L -179.0(4) . . . . ?
C00D C00C C00I C00H 0.0(6) . . . . ?
C00E C00B C00H C00I 0.9(6) . . . . ?
C00G N004 C00C C00D -0.5(4) . . . . ?
C00G N004 C00C C00I 179.2(4) . . . . ?
C00G N004 C00J C00M 111.8(6) . . . . ?
C00G N004 C00J C00O -68.2(7) . . . . ?
C00G N005 C00D C00C -1.3(4) . . . . ?
C00G N005 C00D C00E 178.4(4) . . . . ?
C00H C00B C00E C00D 0.7(6) . . . . ?
C00I C00C C00D N005 -178.7(4) . . . . ?
C00I C00C C00D C00E 1.6(6) . . . . ?
C00J N004 C00C C00D 171.7(4) . . . . ?
C00J N004 C00C C00I -8.6(7) . . . . ?
C00J N004 C00G N005 -171.7(4) . . . . ?
C00J N004 C00G C00L 8.3(7) . . . . ?
C00J C00M C2 C1 -3.8(16) . . . . ?
C00J C00O C3 C1 1.0(15) . . . . ?
C00M C00J C00O C3 2.1(12) . . . . ?
C00O C00J C00M C2 -0.8(12) . . . . ?
C2 C1 C3 C00O -5.4(18) . . . . ?
C3 C1 C2 C00M 6.7(18) . . . . ?

_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 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.393
####################################################################### 
# 
# 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_lb20230504_auto
_database_code_depnum_ccdc_archive 'CCDC 2260578'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3OB00517H 2023
loop_
_audit_author_name
_audit_author_address
'Bo Lin'
;Fuzhou University
China
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 F6 N4, H2 O'
_chemical_formula_sum            'C16 H11 F6 N4 O'
_chemical_formula_weight         389.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNF
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                   14.5247(5)
_cell_length_b                   7.3697(3)
_cell_length_c                   15.8219(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.633(4)
_cell_angle_gamma                90
_cell_volume                     1652.62(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5070
_cell_measurement_theta_min      3.1270
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7782
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.169
_diffrn_reflns_theta_min         3.118
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  65.00   0.50    1.00    --   42.40  33.00  45.00  104
  2  ω     67.00  93.00   0.50    1.00    --   42.40  33.00  45.00   52
  3  ω     92.00 163.00   0.50    5.00    --   93.70  33.00  45.00  142
  4  ω      4.00  79.00   0.50    5.00    --   93.70 -33.00-113.00  150
  5  ω     36.00  67.00   0.50    1.00    --   42.40 -65.00-180.00   62
  6  ω     21.00  57.00   0.50    1.00    --   42.40  65.00 120.00   72
  7  ω    -34.00   5.00   0.50    1.00    --   42.40 -54.00  60.00   78
  8  ω     62.00 128.00   0.50    1.00    --   42.40  82.00  90.00  132
  9  ω     72.00 131.00   0.50    1.00    --   42.40  65.00 120.00  118
 10  ω    -44.00  29.00   0.50    1.00    --   42.40 -65.00-180.00  146
 11  ω    -27.00   5.00   0.50    1.00    --   42.40 -33.00-113.00   64
 12  ω     40.00  65.00   0.50    1.00    --   42.40 -54.00  60.00   50
 13  ω     36.00  61.00   0.50    1.00    --   42.40  65.00   0.00   50
 14  ω     97.00 125.00   0.50    1.00    --   42.40  65.00   0.00   56
 15  ω     19.00  61.00   0.50    1.00    --   42.40  65.00-180.00   84
 16  ω     91.00 123.00   0.50    1.00    --   42.40  65.00-180.00   64
 17  ω     90.00 183.00   0.50    5.00    --   93.70  50.00   0.00  186
 18  ω     79.00 121.00   0.50    5.00    --   93.70 -59.00  90.00   84
 19  ω     95.00 121.00   0.50    5.00    --   93.70 -59.00-180.00   52
 20  ω     45.00  72.00   0.50    5.00    --   93.70 -59.00-180.00   54
 21  ω     81.00 114.00   0.50    5.00    --   93.70 -77.00 -90.00   66
 22  ω     54.00 115.00   0.50    5.00    --   93.70 -77.00 120.00  122
 23  ω     93.00 166.00   0.50    5.00    --   93.70  68.00 -30.00  146
 24  ω     22.00  48.00   0.50    5.00    --   93.70 -77.00 120.00   52
 25  ω      8.00  49.00   0.50    5.00    --   93.70 -82.00 150.00   82
 26  ω    101.00 168.00   0.50    5.00    --   93.70  77.00 -60.00  134
 27  ω     13.00  73.00   0.50    5.00    --   93.70 -77.00 -90.00  120
 28  ω      5.00  56.00   0.50    5.00    --   93.70 -59.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0702356000
_diffrn_orient_matrix_UB_12      -0.0721004000
_diffrn_orient_matrix_UB_13      -0.0804057000
_diffrn_orient_matrix_UB_21      -0.0827495000
_diffrn_orient_matrix_UB_22      0.0485773000
_diffrn_orient_matrix_UB_23      0.0422643000
_diffrn_orient_matrix_UB_31      -0.0054059000
_diffrn_orient_matrix_UB_32      0.1901251000
_diffrn_orient_matrix_UB_33      -0.0413352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1852
_reflns_number_total             2986
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.060
_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)+(0.1255P)²+2.4263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.3107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   mixed
_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 0.2250(3) 1.0620(7) 0.5569(3) 0.1177(15) Uani 1 1 d . . . . .
F002 F 0.7723(2) 0.3862(6) 0.5789(3) 0.1134(15) Uani 1 1 d . . . . .
N003 N 0.5711(2) 0.6447(7) 0.5967(2) 0.0599(11) Uani 1 1 d . . . . .
H003 H 0.577566 0.752594 0.578099 0.072 Uiso 1 1 calc R U . . .
F004 F 0.7358(2) 0.6454(7) 0.5322(3) 0.1149(16) Uani 1 1 d . . . . .
N005 N 0.2603(2) 0.6163(7) 0.6487(3) 0.0646(12) Uani 1 1 d . . . . .
N007 N 0.3577(3) 0.8025(7) 0.5964(3) 0.0669(12) Uani 1 1 d . . . . .
N008 N 0.6084(3) 0.3582(7) 0.6389(3) 0.0681(12) Uani 1 1 d . . . . .
F009 F 0.7890(3) 0.6053(8) 0.6650(3) 0.1289(19) Uani 1 1 d . . . . .
F00A F 0.1228(3) 0.8567(7) 0.5370(3) 0.1352(19) Uani 1 1 d . . . . .
F00B F 0.1680(4) 0.9746(8) 0.6597(3) 0.140(2) Uani 1 1 d . . . . .
C00C C 0.4924(3) 0.5716(8) 0.6199(3) 0.0552(12) Uani 1 1 d . . . . .
C00D C 0.4031(3) 0.6394(8) 0.6221(3) 0.0574(12) Uani 1 1 d . . . . .
C00E C 0.5163(3) 0.3967(8) 0.6470(3) 0.0631(14) Uani 1 1 d . . . . .
C00F C 0.3435(3) 0.5211(8) 0.6547(3) 0.0600(13) Uani 1 1 d . . . . .
C00G C 0.2729(3) 0.7788(9) 0.6132(3) 0.0667(14) Uani 1 1 d . . . . .
C00H C 0.6356(3) 0.5094(8) 0.6095(3) 0.0608(13) Uani 1 1 d . . . . .
C00I C 0.3672(3) 0.3456(9) 0.6837(3) 0.0689(15) Uani 1 1 d . . . . .
H00I H 0.325557 0.275297 0.706788 0.083 Uiso 1 1 calc R U . . .
C00J C 0.1787(3) 0.5460(8) 0.6767(3) 0.0645(14) Uani 1 1 d . . . . .
C00K C 0.4539(3) 0.2787(9) 0.6775(3) 0.0681(14) Uani 1 1 d . . . . .
H00K H 0.470911 0.159530 0.692886 0.082 Uiso 1 1 calc R U . . .
C00L C 0.1971(4) 0.9184(10) 0.5925(4) 0.0770(16) Uani 1 1 d . . . . .
C00M C 0.7336(3) 0.5386(9) 0.5971(3) 0.0712(16) Uani 1 1 d . . . . .
C00N C 0.1780(4) 0.5562(10) 0.7630(4) 0.0778(17) Uani 1 1 d . . . . .
H00N H 0.228197 0.608282 0.802227 0.093 Uiso 1 1 calc R U . . .
C00O C 0.1008(5) 0.4871(11) 0.7904(4) 0.093(2) Uani 1 1 d . . . . .
H00O H 0.099406 0.491395 0.848864 0.111 Uiso 1 1 calc R U . . .
C00P C 0.1062(4) 0.4684(12) 0.6186(4) 0.097(2) Uani 1 1 d . . . . .
H00P H 0.108728 0.458981 0.560536 0.116 Uiso 1 1 calc R U . . .
C00Q C 0.0273(5) 0.4132(12) 0.7330(5) 0.102(2) Uani 1 1 d . . . . .
H00Q H -0.024524 0.368611 0.752079 0.122 Uiso 1 1 calc R U . . .
C00R C 0.0294(4) 0.4041(14) 0.6470(5) 0.112(3) Uani 1 1 d . . . . .
H00R H -0.021317 0.354203 0.607645 0.135 Uiso 1 1 calc R U . . .
O1 O 0.6123(4) 0.9926(8) 0.5582(4) 0.0905(15) Uani 1 1 d . . . . .
H1A H 0.599(6) 1.027(12) 0.514(5) 0.10(3) Uiso 1 1 d . . . . .
H1B H 0.616(7) 1.113(15) 0.587(6) 0.15(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C00L 1.304(8) . ?
F002 C00M 1.315(7) . ?
N003 H003 0.8600 . ?
N003 C00C 1.384(6) . ?
N003 C00H 1.352(7) . ?
F004 C00M 1.300(7) . ?
N005 C00F 1.382(6) . ?
N005 C00G 1.352(7) . ?
N005 C00J 1.450(6) . ?
N007 C00D 1.388(7) . ?
N007 C00G 1.329(6) . ?
N008 C00E 1.402(6) . ?
N008 C00H 1.301(7) . ?
F009 C00M 1.290(6) . ?
F00A C00L 1.315(7) . ?
F00B C00L 1.295(7) . ?
C00C C00D 1.398(6) . ?
C00C C00E 1.378(8) . ?
C00D C00F 1.403(7) . ?
C00E C00K 1.415(7) . ?
C00F C00I 1.391(8) . ?
C00G C00L 1.489(9) . ?
C00H C00M 1.496(6) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.375(7) . ?
C00J C00N 1.369(7) . ?
C00J C00P 1.363(8) . ?
C00K H00K 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.385(8) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.355(10) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.375(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.370(10) . ?
C00R H00R 0.9300 . ?
O1 H1A 0.73(8) . ?
O1 H1B 0.99(11) . ?

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 N003 H003 127.5 . . ?
C00H N003 H003 127.5 . . ?
C00H N003 C00C 104.9(4) . . ?
C00F N005 C00J 124.0(5) . . ?
C00G N005 C00F 106.5(4) . . ?
C00G N005 C00J 129.6(4) . . ?
C00G N007 C00D 103.2(5) . . ?
C00H N008 C00E 103.2(5) . . ?
N003 C00C C00D 133.8(5) . . ?
C00E C00C N003 106.3(4) . . ?
C00E C00C C00D 119.9(4) . . ?
N007 C00D C00C 133.3(5) . . ?
N007 C00D C00F 110.8(4) . . ?
C00C C00D C00F 115.9(5) . . ?
N008 C00E C00K 127.0(5) . . ?
C00C C00E N008 110.0(4) . . ?
C00C C00E C00K 123.0(5) . . ?
N005 C00F C00D 105.0(5) . . ?
N005 C00F C00I 130.1(4) . . ?
C00I C00F C00D 124.8(4) . . ?
N005 C00G C00L 122.9(4) . . ?
N007 C00G N005 114.5(5) . . ?
N007 C00G C00L 122.6(6) . . ?
N003 C00H C00M 121.5(5) . . ?
N008 C00H N003 115.6(4) . . ?
N008 C00H C00M 122.8(5) . . ?
C00F C00I H00I 120.8 . . ?
C00K C00I C00F 118.4(5) . . ?
C00K C00I H00I 120.8 . . ?
C00N C00J N005 118.0(4) . . ?
C00P C00J N005 120.4(5) . . ?
C00P C00J C00N 121.6(5) . . ?
C00E C00K H00K 121.0 . . ?
C00I C00K C00E 117.9(6) . . ?
C00I C00K H00K 121.0 . . ?
F001 C00L F00A 106.2(6) . . ?
F001 C00L C00G 111.8(4) . . ?
F00A C00L C00G 111.5(6) . . ?
F00B C00L F001 106.4(6) . . ?
F00B C00L F00A 106.9(5) . . ?
F00B C00L C00G 113.5(5) . . ?
F002 C00M C00H 111.7(5) . . ?
F004 C00M F002 105.0(5) . . ?
F004 C00M C00H 112.3(4) . . ?
F009 C00M F002 106.8(5) . . ?
F009 C00M F004 108.0(6) . . ?
F009 C00M C00H 112.6(4) . . ?
C00J C00N H00N 120.8 . . ?
C00J C00N C00O 118.3(6) . . ?
C00O C00N H00N 120.8 . . ?
C00N C00O H00O 119.6 . . ?
C00Q C00O C00N 120.8(6) . . ?
C00Q C00O H00O 119.6 . . ?
C00J C00P H00P 120.5 . . ?
C00J C00P C00R 119.1(6) . . ?
C00R C00P H00P 120.5 . . ?
C00O C00Q H00Q 120.0 . . ?
C00O C00Q C00R 120.0(6) . . ?
C00R C00Q H00Q 120.0 . . ?
C00P C00R H00R 119.9 . . ?
C00Q C00R C00P 120.2(6) . . ?
C00Q C00R H00R 119.9 . . ?
H1A O1 H1B 96(8) . . ?

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
N003 C00C C00D N007 5.1(9) . . . . ?
N003 C00C C00D C00F -176.9(5) . . . . ?
N003 C00C C00E N008 -1.4(5) . . . . ?
N003 C00C C00E C00K 178.8(5) . . . . ?
N003 C00H C00M F002 -155.0(5) . . . . ?
N003 C00H C00M F004 -37.3(7) . . . . ?
N003 C00H C00M F009 84.8(7) . . . . ?
N005 C00F C00I C00K 175.7(5) . . . . ?
N005 C00G C00L F001 -178.4(5) . . . . ?
N005 C00G C00L F00A -59.7(7) . . . . ?
N005 C00G C00L F00B 61.2(8) . . . . ?
N005 C00J C00N C00O -179.1(6) . . . . ?
N005 C00J C00P C00R -179.6(7) . . . . ?
N007 C00D C00F N005 -0.3(5) . . . . ?
N007 C00D C00F C00I 178.3(5) . . . . ?
N007 C00G C00L F001 -0.1(8) . . . . ?
N007 C00G C00L F00A 118.6(6) . . . . ?
N007 C00G C00L F00B -120.5(6) . . . . ?
N008 C00E C00K C00I 177.4(5) . . . . ?
N008 C00H C00M F002 29.9(7) . . . . ?
N008 C00H C00M F004 147.6(5) . . . . ?
N008 C00H C00M F009 -90.3(7) . . . . ?
C00C N003 C00H N008 -0.5(5) . . . . ?
C00C N003 C00H C00M -176.0(4) . . . . ?
C00C C00D C00F N005 -178.8(4) . . . . ?
C00C C00D C00F C00I -0.2(7) . . . . ?
C00C C00E C00K C00I -2.9(8) . . . . ?
C00D N007 C00G N005 0.9(6) . . . . ?
C00D N007 C00G C00L -177.5(5) . . . . ?
C00D C00C C00E N008 179.9(4) . . . . ?
C00D C00C C00E C00K 0.2(8) . . . . ?
C00D C00F C00I C00K -2.6(8) . . . . ?
C00E N008 C00H N003 -0.4(6) . . . . ?
C00E N008 C00H C00M 175.0(5) . . . . ?
C00E C00C C00D N007 -176.7(5) . . . . ?
C00E C00C C00D C00F 1.4(7) . . . . ?
C00F N005 C00G N007 -1.1(6) . . . . ?
C00F N005 C00G C00L 177.3(5) . . . . ?
C00F N005 C00J C00N 81.6(7) . . . . ?
C00F N005 C00J C00P -96.8(7) . . . . ?
C00F C00I C00K C00E 4.0(8) . . . . ?
C00G N005 C00F C00D 0.8(5) . . . . ?
C00G N005 C00F C00I -177.7(5) . . . . ?
C00G N005 C00J C00N -98.1(7) . . . . ?
C00G N005 C00J C00P 83.5(8) . . . . ?
C00G N007 C00D C00C 177.8(5) . . . . ?
C00G N007 C00D C00F -0.3(5) . . . . ?
C00H N003 C00C C00D 179.6(5) . . . . ?
C00H N003 C00C C00E 1.2(5) . . . . ?
C00H N008 C00E C00C 1.1(5) . . . . ?
C00H N008 C00E C00K -179.2(5) . . . . ?
C00J N005 C00F C00D -178.9(4) . . . . ?
C00J N005 C00F C00I 2.5(8) . . . . ?
C00J N005 C00G N007 178.6(5) . . . . ?
C00J N005 C00G C00L -3.0(8) . . . . ?
C00J C00N C00O C00Q -0.8(11) . . . . ?
C00J C00P C00R C00Q -2.0(14) . . . . ?
C00N C00J C00P C00R 2.1(12) . . . . ?
C00N C00O C00Q C00R 0.9(13) . . . . ?
C00O C00Q C00R C00P 0.5(14) . . . . ?
C00P C00J C00N C00O -0.7(10) . . . . ?

_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 3.284
_oxdiff_exptl_absorpt_empirical_full_min 0.396
####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 2251569'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3OB00517H 2023
loop_
_audit_author_name
_audit_author_address
'Yunfei Yao'
;Fuzhou University
China
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 Br F3 N4'
_chemical_formula_sum            'C8 H8 Br F3 N4'
_chemical_formula_weight         297.09
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   29.3359(4)
_cell_length_b                   9.24130(10)
_cell_length_c                   38.2126(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.0520(10)
_cell_angle_gamma                90
_cell_volume                     10359.5(2)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    4.544
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38924
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13394
_reflns_number_total             17263
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.414
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         17263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.1209
_refine_ls_restrained_S_all      1.414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3440
_refine_ls_wR_factor_ref         0.3618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H,H,H)
  groups, All Br(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N00C(H00C), N00H(H00H), N00Z(H00Z), N018(H01A,H01B), N01K(H01N,H01O),
 N01R(H01E,H01F), N01X(H01C,H01D), N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), N00E(H00E), N00K(H00K), N00M(H00M), N00Q(H00Q),
 N00V(H00V), N00W(H00W), C017(H017), C01G(H01G), C01P(H01P), C020(H020),
 C021(H021), C02L(H02L), C02X(H02X), C035(H035)
2.c X=CH2 refined with riding coordinates:
 N011(H01H,H01I), N01A(H01L,H01M), N01W(H01J,H01K)
2.d Idealised Me refined as rotating group:
 C02T(H02A,H02B,H02C), C02V(H02D,H02E,H02F), C02W(H02G,H02H,H02I), C02Z(H02J,
 H02K,H02M), C036(H03D,H03E,H03F), C039(H03A,H03B,H03C), C03H(H03G,H03H,H03I),
 C03I(H03J,H03K,H03L)
;
_atom_sites_solution_hydrogens   mixed
_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
Br01 Br 0.53954(4) 1.22061(10) 0.46068(3) 0.0845(3) Uani 1 1 d . . . . .
Br02 Br 0.77820(3) -0.02048(11) 0.39186(3) 0.0871(3) Uani 1 1 d . . . . .
Br03 Br 0.68726(3) -0.14274(10) 0.47806(4) 0.0975(4) Uani 1 1 d . . . . .
Br04 Br -0.00305(4) 1.20507(11) 0.03197(3) 0.0883(3) Uani 1 1 d . . . . .
Br05 Br 0.06698(4) 1.30848(12) 0.12451(4) 0.0989(4) Uani 1 1 d . . . . .
Br06 Br 0.45008(6) 1.33208(13) 0.37084(4) 0.1158(5) Uani 1 1 d . . . . .
N009 N 0.64651(15) 0.3750(6) 0.52555(12) 0.0470(11) Uani 1 1 d . . . . .
H009 H 0.635715 0.375525 0.546466 0.056 Uiso 1 1 calc R U . . .
N00A N 0.11274(17) 0.7786(7) 0.16005(13) 0.0521(12) Uani 1 1 d . . . . .
H00A H 0.125139 0.779675 0.180453 0.063 Uiso 1 1 calc R U . . .
N00B N 0.72992(15) 0.3593(6) 0.43511(14) 0.0503(12) Uani 1 1 d . . . . .
N00C N 0.11081(19) 0.6626(7) 0.10432(14) 0.0576(14) Uani 1 1 d . . . . .
H00C H 0.123553 0.585139 0.096150 0.069 Uiso 1 1 d R U . . .
N00D N 0.02668(17) 0.7975(6) 0.06972(13) 0.0511(12) Uani 1 1 d . . . . .
N00E N 0.85088(17) 0.4403(6) 0.45141(14) 0.0535(13) Uani 1 1 d . . . . .
H00E H 0.862884 0.502209 0.437356 0.064 Uiso 1 1 calc R U . . .
N00F N 0.48621(16) 0.8215(6) 0.43662(13) 0.0497(12) Uani 1 1 d . . . . .
F00G F 0.5846(2) 0.6689(7) 0.49585(15) 0.111(2) Uani 1 1 d . . . . .
N00H N 0.64552(17) 0.4878(6) 0.46962(13) 0.0506(12) Uani 1 1 d . . . . .
H00H H 0.629433 0.556561 0.460743 0.061 Uiso 1 1 d R U . . .
N00I N 0.85363(19) 0.3320(8) 0.50744(16) 0.0623(15) Uani 1 1 d . . . . .
N00J N 0.39746(19) 0.7211(8) 0.40632(15) 0.0642(16) Uani 1 1 d . . . . .
N00K N 0.60400(19) 0.7185(6) 0.41630(14) 0.0551(13) Uani 1 1 d . . . . .
H00K H 0.615845 0.658894 0.431011 0.066 Uiso 1 1 calc R U . . .
N00L N 0.6045(2) 0.8082(8) 0.35869(14) 0.0622(15) Uani 1 1 d . . . . .
N00M N 0.39526(19) 0.7972(8) 0.34757(14) 0.0618(15) Uani 1 1 d . . . . .
H00M H 0.382667 0.785988 0.327415 0.074 Uiso 1 1 calc R U . . .
N00N N 0.2359(2) 0.9616(7) 0.20909(15) 0.0625(15) Uani 1 1 d . . . . .
N00O N -0.00281(16) 0.9340(7) 0.14959(15) 0.0572(14) Uani 1 1 d . . . . .
F00P F 0.1722(2) 0.4799(8) 0.13047(16) 0.116(2) Uani 1 1 d . . . . .
N00Q N -0.09810(17) 0.7547(8) 0.07582(14) 0.0591(14) Uani 1 1 d . . . . .
H00Q H -0.111936 0.707383 0.059594 0.071 Uiso 1 1 calc R U . . .
N00R N 0.75967(16) 0.2064(6) 0.51570(15) 0.0531(13) Uani 1 1 d . . . . .
F00S F 0.9325(2) 0.4664(9) 0.51642(18) 0.132(3) Uani 1 1 d . . . . .
N00T N 0.51319(18) 0.9437(7) 0.35021(15) 0.0588(14) Uani 1 1 d . . . . .
N00U N -0.0983(2) 0.8278(9) 0.13472(16) 0.0676(17) Uani 1 1 d . . . . .
H00U H -0.114(3) 0.819(11) 0.152(3) 0.081 Uiso 1 1 d . U . . .
N00V N 0.35443(19) 0.8415(9) 0.21409(14) 0.0702(18) Uani 1 1 d . . . . .
H00V H 0.367330 0.808600 0.195532 0.084 Uiso 1 1 calc R U . . .
N00W N 0.14667(19) 0.8707(9) 0.29392(15) 0.0718(19) Uani 1 1 d . . . . .
H00W H 0.134007 0.847463 0.313410 0.086 Uiso 1 1 calc R U . . .
C00X C 0.68057(18) 0.2721(7) 0.51583(15) 0.0433(12) Uani 1 1 d . . . . .
C00Y C -0.0145(2) 0.7396(7) 0.07511(15) 0.0476(13) Uani 1 1 d . . . . .
N00Z N 0.3535(2) 0.8419(10) 0.27571(15) 0.0740(19) Uani 1 1 d . . . . .
H00Z H 0.372148 0.815135 0.292459 0.089 Uiso 1 1 d R U . . .
N010 N 0.1480(2) 0.8416(9) 0.23260(15) 0.0682(17) Uani 1 1 d . . . . .
N011 N -0.0169(2) 0.6030(8) 0.08791(18) 0.0699(16) Uani 1 1 d . . . . .
H01H H 0.007744 0.555739 0.092353 0.084 Uiso 1 1 calc R U . . .
H01I H -0.042964 0.563521 0.091583 0.084 Uiso 1 1 calc R U . . .
F012 F 0.6800(3) 0.6594(10) 0.34889(17) 0.145(4) Uani 1 1 d . . . . .
F013 F 0.9372(2) 0.5240(10) 0.46508(18) 0.129(3) Uani 1 1 d . . . . .
F014 F 0.1656(3) 0.5599(11) 0.18047(15) 0.150(4) Uani 1 1 d . . . . .
C015 C 0.56642(18) 0.8087(7) 0.42570(14) 0.0427(12) Uani 1 1 d . . . . .
C016 C 0.63242(17) 0.4651(6) 0.50328(14) 0.0402(12) Uani 1 1 d . . . . .
C017 C 0.81421(19) 0.2305(7) 0.42590(16) 0.0490(14) Uani 1 1 d . . . . .
H017 H 0.842263 0.185330 0.422896 0.059 Uiso 1 1 calc R U . . .
N018 N 0.5167(2) 0.6016(7) 0.42017(19) 0.0687(15) Uani 1 1 d . . . . .
H01A H 0.512259 0.555005 0.439431 0.082 Uiso 1 1 d R U . . .
H01B H 0.493233 0.590796 0.406763 0.082 Uiso 1 1 d R U . . .
C019 C -0.05451(18) 0.8230(8) 0.06978(15) 0.0479(14) Uani 1 1 d . . . . .
N01A N 0.2664(2) 0.7395(7) 0.22002(18) 0.0680(16) Uani 1 1 d . . . . .
H01L H 0.239329 0.704379 0.221799 0.082 Uiso 1 1 calc R U . . .
H01M H 0.289690 0.684134 0.222708 0.082 Uiso 1 1 calc R U . . .
C01B C 0.5227(2) 0.7448(7) 0.42750(15) 0.0469(13) Uani 1 1 d . . . . .
C01C C 0.81175(17) 0.3604(7) 0.44122(14) 0.0433(12) Uani 1 1 d . . . . .
C01D C 0.07733(18) 0.8782(7) 0.15191(14) 0.0463(13) Uani 1 1 d . . . . .
N01E N 0.2651(2) 0.9972(8) 0.29658(18) 0.0729(17) Uani 1 1 d . . . . .
C01F C 0.4325(2) 0.8976(8) 0.35242(14) 0.0496(14) Uani 1 1 d . . . . .
C01G C 0.67009(19) 0.1404(7) 0.50273(18) 0.0514(14) Uani 1 1 d . . . . .
H01G H 0.639887 0.116522 0.498079 0.062 Uiso 1 1 calc R U . . .
C01H C 0.3818(2) 0.7264(8) 0.37391(17) 0.0546(15) Uani 1 1 d . . . . .
C01I C 0.12613(19) 0.6878(7) 0.13720(15) 0.0457(13) Uani 1 1 d . . . . .
C01J C 0.76859(19) 0.4273(7) 0.44453(15) 0.0470(13) Uani 1 1 d . . . . .
N01K N 0.2354(2) 0.7665(8) 0.3002(2) 0.0769(18) Uani 1 1 d . . . . .
H01N H 0.260716 0.749763 0.311380 0.092 Uiso 1 1 d R U . . .
H01O H 0.213216 0.727137 0.311989 0.092 Uiso 1 1 d R U . . .
F01L F 0.6929(2) 0.6521(11) 0.4024(2) 0.143(3) Uani 1 1 d . . . . .
C01M C 0.73261(19) 0.2282(7) 0.41906(16) 0.0498(14) Uani 1 1 d . . . . .
C01N C 0.49004(19) 0.9612(7) 0.44582(15) 0.0468(13) Uani 1 1 d . . . . .
C01O C 0.72703(19) 0.3018(7) 0.52270(16) 0.0471(13) Uani 1 1 d . . . . .
C01P C 0.0869(2) 1.0189(8) 0.14265(17) 0.0556(16) Uani 1 1 d . . . . .
H01P H 0.117004 1.049099 0.140209 0.067 Uiso 1 1 calc R U . . .
C01Q C 0.7739(2) 0.1629(7) 0.41437(17) 0.0512(14) Uani 1 1 d . . . . .
N01R N 0.7392(2) 0.4297(8) 0.5371(2) 0.0766(18) Uani 1 1 d . . . . .
H01E H 0.754229 0.478685 0.521849 0.092 Uiso 1 1 d R U . . .
H01F H 0.715230 0.477032 0.543120 0.092 Uiso 1 1 d R U . . .
C01S C 0.6192(2) 0.7298(7) 0.38535(16) 0.0498(14) Uani 1 1 d . . . . .
C01T C 0.5941(2) 0.5622(7) 0.51569(15) 0.0490(14) Uani 1 1 d . . . . .
C01U C 0.86808(19) 0.4192(7) 0.48181(16) 0.0491(13) Uani 1 1 d . . . . .
F01V F -0.1762(3) 0.6351(14) 0.08520(17) 0.183(5) Uani 1 1 d . . . . .
N01W N 0.0198(2) 0.7036(8) 0.1645(2) 0.0735(18) Uani 1 1 d . . . . .
H01J H -0.008362 0.679216 0.166836 0.088 Uiso 1 1 calc R U . . .
H01K H 0.040949 0.641119 0.168110 0.088 Uiso 1 1 calc R U . . .
N01X N 0.7651(2) 0.5606(8) 0.4587(2) 0.0753(18) Uani 1 1 d . . . . .
H01C H 0.791824 0.601613 0.459082 0.090 Uiso 1 1 d R U . . .
H01D H 0.746894 0.614351 0.446313 0.090 Uiso 1 1 d R U . . .
F01Y F 0.8964(3) 0.6481(9) 0.4928(3) 0.164(4) Uani 1 1 d . . . . .
C020 C 0.57063(19) 0.9485(7) 0.43572(16) 0.0482(13) Uani 1 1 d . . . . .
H020 H 0.599062 0.992966 0.435959 0.058 Uiso 1 1 calc R U . . .
C021 C 0.4253(2) 1.0405(9) 0.35971(18) 0.0630(18) Uani 1 1 d . . . . .
H021 H 0.395960 1.074348 0.363789 0.076 Uiso 1 1 calc R U . . .
F022 F 0.6535(3) 0.5014(8) 0.3839(3) 0.155(4) Uani 1 1 d . . . . .
C023 C 0.4775(2) 0.8524(8) 0.34735(16) 0.0525(14) Uani 1 1 d . . . . .
C024 C 0.03046(19) 0.9315(8) 0.05657(16) 0.0507(14) Uani 1 1 d . . . . .
C025 C -0.1153(2) 0.7680(9) 0.10678(17) 0.0578(17) Uani 1 1 d . . . . .
C026 C 0.5321(2) 1.0244(7) 0.44561(16) 0.0499(13) Uani 1 1 d . . . . .
C027 C 0.0516(2) 1.1149(8) 0.1370(2) 0.0619(17) Uani 1 1 d . . . . .
C028 C 0.2721(2) 0.8780(8) 0.21316(16) 0.0519(14) Uani 1 1 d . . . . .
C029 C 0.0305(2) 0.8388(8) 0.15511(16) 0.0522(15) Uani 1 1 d . . . . .
F02A F 0.2034(2) 0.6647(9) 0.1458(4) 0.192(6) Uani 1 1 d . . . . .
F02B F -0.1661(3) 0.6267(13) 0.1388(2) 0.161(4) Uani 1 1 d . . . . .
C02C C 0.1663(2) 0.5959(8) 0.14830(17) 0.0530(15) Uani 1 1 d . . . . .
C02D C 0.2289(2) 0.9127(8) 0.29671(17) 0.0573(16) Uani 1 1 d . . . . .
C02E C 0.1845(3) 0.9671(9) 0.29287(17) 0.0634(18) Uani 1 1 d . . . . .
F02F F 0.3377(3) 0.5208(10) 0.3873(2) 0.154(4) Uani 1 1 d . . . . .
F02G F 0.5998(4) 0.6068(13) 0.54571(18) 0.197(6) Uani 1 1 d . . . . .
C02H C 0.3168(2) 0.9363(9) 0.21129(17) 0.0595(17) Uani 1 1 d . . . . .
C02I C 0.3692(2) 0.8050(10) 0.24418(18) 0.067(2) Uani 1 1 d . . . . .
C02J C 0.0069(2) 1.0712(8) 0.14081(18) 0.0565(16) Uani 1 1 d . . . . .
C02K C 0.1321(2) 0.8195(10) 0.26455(18) 0.0642(19) Uani 1 1 d . . . . .
C02L C -0.0513(2) 0.9575(9) 0.05718(17) 0.0565(16) Uani 1 1 d . . . . .
H02L H -0.077324 1.012275 0.052985 0.068 Uiso 1 1 calc R U . . .
C02M C 0.5060(2) 1.0829(8) 0.35704(17) 0.0581(16) Uani 1 1 d . . . . .
C02N C -0.0077(2) 1.0147(8) 0.05037(17) 0.0537(15) Uani 1 1 d . . . . .
F02O F 0.3349(4) 0.5956(14) 0.33631(19) 0.190(6) Uani 1 1 d . . . . .
C02P C 0.7495(2) 0.0750(7) 0.50283(18) 0.0532(15) Uani 1 1 d . . . . .
C02Q C 0.4618(3) 1.1342(8) 0.36100(19) 0.0649(18) Uani 1 1 d . . . . .
C02R C 0.7042(2) 0.0413(7) 0.4963(2) 0.0551(15) Uani 1 1 d . . . . .
C02S C 0.9077(3) 0.5134(10) 0.4907(2) 0.0669(19) Uani 1 1 d . . . . .
C02T C 0.4469(2) 1.0367(10) 0.4564(2) 0.073(2) Uani 1 1 d . . . . .
H02A H 0.441953 1.118550 0.441433 0.109 Uiso 1 1 calc R U . . .
H02B H 0.449575 1.068913 0.480229 0.109 Uiso 1 1 calc R U . . .
H02C H 0.421736 0.970996 0.454412 0.109 Uiso 1 1 calc R U . . .
C02U C 0.2401(3) 1.1016(10) 0.2015(2) 0.076(2) Uani 1 1 d . . . . .
C02V C 0.6875(2) 0.1651(10) 0.4078(2) 0.073(2) Uani 1 1 d . . . . .
H02D H 0.685823 0.065754 0.415049 0.109 Uiso 1 1 calc R U . . .
H02E H 0.684846 0.170682 0.382821 0.109 Uiso 1 1 calc R U . . .
H02F H 0.663155 0.218720 0.418454 0.109 Uiso 1 1 calc R U . . .
C02W C 0.7884(3) -0.0283(10) 0.4959(3) 0.075(2) Uani 1 1 d . . . . .
H02G H 0.782445 -0.118803 0.507414 0.113 Uiso 1 1 calc R U . . .
H02H H 0.816234 0.012177 0.504829 0.113 Uiso 1 1 calc R U . . .
H02I H 0.791228 -0.044113 0.471208 0.113 Uiso 1 1 calc R U . . .
C02X C 0.3200(4) 1.0856(12) 0.2034(2) 0.086(3) Uani 1 1 d . . . . .
H02X H 0.348360 1.129794 0.201300 0.103 Uiso 1 1 calc R U . . .
F02Y F 0.5583(3) 0.4940(9) 0.5208(4) 0.229(8) Uani 1 1 d . . . . .
C02Z C 0.0778(2) 0.9861(11) 0.0491(2) 0.079(2) Uani 1 1 d . . . . .
H02J H 0.081013 1.003513 0.024447 0.118 Uiso 1 1 calc R U . . .
H02K H 0.099735 0.915026 0.056374 0.118 Uiso 1 1 calc R U . . .
H02M H 0.082909 1.074529 0.061677 0.118 Uiso 1 1 calc R U . . .
F030 F 0.0877(5) 0.6476(19) 0.2933(2) 0.235(8) Uani 1 1 d . . . . .
C031 C 0.3405(3) 0.6294(12) 0.3669(2) 0.077(2) Uani 1 1 d . . . . .
C032 C 0.6614(3) 0.6396(11) 0.3777(2) 0.079(2) Uani 1 1 d . . . . .
F033 F 0.3030(2) 0.7022(14) 0.3745(4) 0.214(6) Uani 1 1 d . . . . .
F034 F -0.1907(3) 0.8042(16) 0.1203(4) 0.213(6) Uani 1 1 d . . . . .
C035 C 0.1809(4) 1.1187(11) 0.2894(3) 0.090(3) Uani 1 1 d . . . . .
H035 H 0.152302 1.161105 0.286804 0.108 Uiso 1 1 calc R U . . .
C036 C 0.5471(3) 1.1787(12) 0.3591(3) 0.087(3) Uani 1 1 d . . . . .
H03D H 0.539427 1.273467 0.350636 0.130 Uiso 1 1 calc R U . . .
H03E H 0.571057 1.138810 0.344918 0.130 Uiso 1 1 calc R U . . .
H03F H 0.557203 1.185174 0.382911 0.130 Uiso 1 1 calc R U . . .
C037 C 0.2804(4) 1.1650(10) 0.1987(2) 0.089(3) Uani 1 1 d . . . . .
F038 F 0.4269(4) 0.678(2) 0.2180(2) 0.271(10) Uani 1 1 d . . . . .
C039 C -0.0329(3) 1.1708(11) 0.1355(3) 0.080(2) Uani 1 1 d . . . . .
H03A H -0.033220 1.242474 0.153659 0.119 Uiso 1 1 calc R U . . .
H03B H -0.060686 1.115981 0.136244 0.119 Uiso 1 1 calc R U . . .
H03C H -0.030262 1.217521 0.113146 0.119 Uiso 1 1 calc R U . . .
C03A C 0.0929(3) 0.7127(18) 0.2667(2) 0.109(5) Uani 1 1 d . . . . .
F03B F 0.4343(4) 0.712(2) 0.2686(3) 0.258(10) Uani 1 1 d . . . . .
F03C F 0.0775(5) 0.679(2) 0.2395(2) 0.307(12) Uani 1 1 d . . . . .
C03D C 0.4096(4) 0.7121(18) 0.2439(3) 0.103(4) Uani 1 1 d . . . . .
C03E C 0.2616(4) 1.1377(12) 0.2934(3) 0.092(3) Uani 1 1 d . . . . .
C03F C -0.1616(3) 0.6962(16) 0.1113(2) 0.100(4) Uani 1 1 d . . . . .
C03G C 0.2175(6) 1.2000(11) 0.2898(3) 0.112(4) Uani 1 1 d . . . . .
C03H C 0.1935(5) 1.1816(14) 0.1958(4) 0.113(4) Uani 1 1 d . . . . .
H03G H 0.186224 1.183305 0.171313 0.170 Uiso 1 1 calc R U . . .
H03H H 0.195762 1.278971 0.204398 0.170 Uiso 1 1 calc R U . . .
H03I H 0.169857 1.131481 0.208289 0.170 Uiso 1 1 calc R U . . .
C03I C 0.3048(6) 1.2259(17) 0.2938(4) 0.142(6) Uani 1 1 d . . . . .
H03J H 0.298162 1.323233 0.286671 0.212 Uiso 1 1 calc R U . . .
H03K H 0.326539 1.184032 0.278021 0.212 Uiso 1 1 calc R U . . .
H03L H 0.317236 1.226692 0.317073 0.212 Uiso 1 1 calc R U . . .
F03J F 0.0551(3) 0.778(2) 0.2730(7) 0.318(12) Uani 1 1 d . . . . .
F9 F 0.3952(7) 0.581(2) 0.2531(9) 0.369(17) Uani 1 1 d . . . . .
Br1 Br 0.28783(9) 1.36062(15) 0.18692(5) 0.1618(8) Uani 1 1 d . . . . .
Br2 Br 0.21183(12) 1.40506(17) 0.28507(7) 0.2041(12) Uani 1 1 d . . . . .
H00I H 0.827(8) 0.35(3) 0.508(6) 0.245 Uiso 1 1 d . U . . .
N1 N 0.4880(2) 0.7102(8) 0.3392(2) 0.0740(17) Uani 1 1 d . . . . .
H1A H 0.499895 0.669307 0.357379 0.089 Uiso 1 1 d R U . . .
H1B H 0.463586 0.664069 0.333378 0.089 Uiso 1 1 d R U . . .
H00L H 0.570(4) 0.865(11) 0.362(2) 0.089 Uiso 1 1 d . U . . .
H00J H 0.424(3) 0.652(11) 0.426(2) 0.089 Uiso 1 1 d . U . . .
H010 H 0.142(3) 0.740(11) 0.211(3) 0.089 Uiso 1 1 d . 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
Br01 C026 1.915(6) . ?
Br02 C01Q 1.904(6) . ?
Br03 C02R 1.904(7) . ?
Br04 C02N 1.899(7) . ?
Br05 C027 1.906(8) . ?
Br06 C02Q 1.898(8) . ?
N009 H009 0.8600 . ?
N009 C00X 1.429(7) . ?
N009 C016 1.260(8) . ?
N00A H00A 0.8600 . ?
N00A C01D 1.422(8) . ?
N00A C01I 1.273(8) . ?
N00B C01J 1.346(8) . ?
N00B C01M 1.360(9) . ?
N00C H00C 0.8656 . ?
N00C C01I 1.354(8) . ?
N00D C00Y 1.336(8) . ?
N00D C024 1.341(9) . ?
N00E H00E 0.8600 . ?
N00E C01C 1.419(8) . ?
N00E C01U 1.281(8) . ?
N00F C01B 1.331(8) . ?
N00F C01N 1.343(9) . ?
F00G C01T 1.274(8) . ?
N00H H00H 0.8612 . ?
N00H C016 1.359(7) . ?
N00I C01U 1.337(9) . ?
N00I H00I 0.8(2) . ?
N00J C01H 1.322(9) . ?
N00J H00J 1.26(10) . ?
N00K H00K 0.8600 . ?
N00K C015 1.429(7) . ?
N00K C01S 1.268(8) . ?
N00L C01S 1.322(9) . ?
N00L H00L 1.15(10) . ?
N00M H00M 0.8600 . ?
N00M C01F 1.446(9) . ?
N00M C01H 1.264(9) . ?
N00N C028 1.324(9) . ?
N00N C02U 1.332(11) . ?
N00O C029 1.332(9) . ?
N00O C02J 1.342(10) . ?
F00P C02C 1.282(9) . ?
N00Q H00Q 0.8600 . ?
N00Q C019 1.445(8) . ?
N00Q C025 1.292(8) . ?
N00R C01O 1.329(8) . ?
N00R C02P 1.343(10) . ?
F00S C02S 1.297(9) . ?
N00T C023 1.349(9) . ?
N00T C02M 1.329(10) . ?
N00U H00U 0.81(10) . ?
N00U C025 1.302(10) . ?
N00V H00V 0.8600 . ?
N00V C02H 1.414(10) . ?
N00V C02I 1.274(10) . ?
N00W H00W 0.8600 . ?
N00W C02E 1.424(11) . ?
N00W C02K 1.291(10) . ?
C00X C01G 1.352(9) . ?
C00X C01O 1.415(8) . ?
C00Y N011 1.356(9) . ?
C00Y C019 1.420(8) . ?
N00Z H00Z 0.8777 . ?
N00Z C02I 1.335(9) . ?
N010 C02K 1.323(9) . ?
N010 H010 1.25(10) . ?
N011 H01H 0.8600 . ?
N011 H01I 0.8600 . ?
F012 C032 1.243(9) . ?
F013 C02S 1.313(10) . ?
F014 C02C 1.274(9) . ?
C015 C01B 1.413(8) . ?
C015 C020 1.353(9) . ?
C016 C01T 1.514(7) . ?
C017 H017 0.9300 . ?
C017 C01C 1.337(9) . ?
C017 C01Q 1.409(9) . ?
N018 H01A 0.8624 . ?
N018 H01B 0.8627 . ?
N018 C01B 1.365(9) . ?
C019 C02L 1.336(10) . ?
N01A H01L 0.8600 . ?
N01A H01M 0.8600 . ?
N01A C028 1.318(10) . ?
C01C C01J 1.415(8) . ?
C01D C01P 1.377(10) . ?
C01D C029 1.426(8) . ?
N01E C02D 1.319(10) . ?
N01E C03E 1.308(13) . ?
C01F C021 1.366(11) . ?
C01F C023 1.397(9) . ?
C01G H01G 0.9300 . ?
C01G C02R 1.379(9) . ?
C01H C031 1.530(10) . ?
C01I C02C 1.513(9) . ?
C01J N01X 1.349(9) . ?
N01K H01N 0.8704 . ?
N01K H01O 0.8705 . ?
N01K C02D 1.371(11) . ?
F01L C032 1.325(13) . ?
C01M C01Q 1.365(9) . ?
C01M C02V 1.508(9) . ?
C01N C026 1.366(9) . ?
C01N C02T 1.500(8) . ?
C01O N01R 1.352(10) . ?
C01P H01P 0.9300 . ?
C01P C027 1.381(10) . ?
N01R H01E 0.8605 . ?
N01R H01F 0.8596 . ?
C01S C032 1.522(10) . ?
C01T F02G 1.230(10) . ?
C01T F02Y 1.243(10) . ?
C01U C02S 1.491(10) . ?
F01V C03F 1.225(12) . ?
N01W H01J 0.8600 . ?
N01W H01K 0.8600 . ?
N01W C029 1.337(10) . ?
N01X H01C 0.8708 . ?
N01X H01D 0.8696 . ?
F01Y C02S 1.290(12) . ?
C020 H020 0.9300 . ?
C020 C026 1.383(9) . ?
C021 H021 0.9300 . ?
C021 C02Q 1.378(12) . ?
F022 C032 1.319(13) . ?
C023 N1 1.385(10) . ?
C024 C02N 1.379(9) . ?
C024 C02Z 1.506(9) . ?
C025 C03F 1.521(11) . ?
C027 C02J 1.380(10) . ?
C028 C02H 1.419(9) . ?
F02A C02C 1.264(9) . ?
F02B C03F 1.239(14) . ?
C02D C02E 1.403(10) . ?
C02E C035 1.411(13) . ?
F02F C031 1.271(12) . ?
C02H C02X 1.415(13) . ?
C02I C03D 1.465(15) . ?
C02J C039 1.500(10) . ?
C02K C03A 1.518(14) . ?
C02L H02L 0.9300 . ?
C02L C02N 1.408(9) . ?
C02M C02Q 1.389(11) . ?
C02M C036 1.498(11) . ?
F02O C031 1.222(11) . ?
C02P C02R 1.388(9) . ?
C02P C02W 1.511(9) . ?
C02T H02A 0.9600 . ?
C02T H02B 0.9600 . ?
C02T H02C 0.9600 . ?
C02U C037 1.325(15) . ?
C02U C03H 1.569(15) . ?
C02V H02D 0.9600 . ?
C02V H02E 0.9600 . ?
C02V H02F 0.9600 . ?
C02W H02G 0.9600 . ?
C02W H02H 0.9600 . ?
C02W H02I 0.9600 . ?
C02X H02X 0.9300 . ?
C02X C037 1.384(16) . ?
C02Z H02J 0.9600 . ?
C02Z H02K 0.9600 . ?
C02Z H02M 0.9600 . ?
F030 C03A 1.192(15) . ?
F030 F03J 1.72(2) . ?
C031 F033 1.324(13) . ?
F034 C03F 1.357(18) . ?
C035 H035 0.9300 . ?
C035 C03G 1.312(18) . ?
C036 H03D 0.9600 . ?
C036 H03E 0.9600 . ?
C036 H03F 0.9600 . ?
C037 Br1 1.876(9) . ?
F038 C03D 1.158(13) . ?
C039 H03A 0.9600 . ?
C039 H03B 0.9600 . ?
C039 H03C 0.9600 . ?
C03A F03C 1.174(12) . ?
C03A F03J 1.286(18) . ?
F03B C03D 1.188(14) . ?
F03B F9 1.77(3) . ?
F03C F03J 1.71(3) . ?
C03D F9 1.33(2) . ?
C03E C03G 1.42(2) . ?
C03E C03I 1.506(17) . ?
C03G Br2 1.911(11) . ?
C03H H03G 0.9600 . ?
C03H H03H 0.9600 . ?
C03H H03I 0.9600 . ?
C03I H03J 0.9600 . ?
C03I H03K 0.9600 . ?
C03I H03L 0.9600 . ?
N1 H1A 0.8626 . ?
N1 H1B 0.8632 . ?

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
C00X N009 H009 120.2 . . ?
C016 N009 H009 120.2 . . ?
C016 N009 C00X 119.6(4) . . ?
C01D N00A H00A 119.9 . . ?
C01I N00A H00A 119.9 . . ?
C01I N00A C01D 120.1(5) . . ?
C01J N00B C01M 119.2(5) . . ?
C01I N00C H00C 109.5 . . ?
C00Y N00D C024 120.2(5) . . ?
C01C N00E H00E 120.4 . . ?
C01U N00E H00E 120.4 . . ?
C01U N00E C01C 119.1(5) . . ?
C01B N00F C01N 120.9(5) . . ?
C016 N00H H00H 109.4 . . ?
C01U N00I H00I 103(10) . . ?
C01H N00J H00J 142(4) . . ?
C015 N00K H00K 121.4 . . ?
C01S N00K H00K 121.4 . . ?
C01S N00K C015 117.2(5) . . ?
C01S N00L H00L 117(5) . . ?
C01F N00M H00M 121.1 . . ?
C01H N00M H00M 121.1 . . ?
C01H N00M C01F 117.8(6) . . ?
C028 N00N C02U 121.2(7) . . ?
C029 N00O C02J 120.5(5) . . ?
C019 N00Q H00Q 121.6 . . ?
C025 N00Q H00Q 121.6 . . ?
C025 N00Q C019 116.8(6) . . ?
C01O N00R C02P 120.9(5) . . ?
C02M N00T C023 119.9(6) . . ?
C025 N00U H00U 114(7) . . ?
C02H N00V H00V 120.1 . . ?
C02I N00V H00V 120.1 . . ?
C02I N00V C02H 119.8(6) . . ?
C02E N00W H00W 121.2 . . ?
C02K N00W H00W 121.2 . . ?
C02K N00W C02E 117.6(6) . . ?
C01G C00X N009 122.5(5) . . ?
C01G C00X C01O 117.5(5) . . ?
C01O C00X N009 119.8(6) . . ?
N00D C00Y N011 118.4(6) . . ?
N00D C00Y C019 120.5(6) . . ?
N011 C00Y C019 120.9(6) . . ?
C02I N00Z H00Z 111.7 . . ?
C02K N010 H010 116(4) . . ?
C00Y N011 H01H 120.0 . . ?
C00Y N011 H01I 120.0 . . ?
H01H N011 H01I 120.0 . . ?
C01B C015 N00K 117.9(6) . . ?
C020 C015 N00K 124.0(6) . . ?
C020 C015 C01B 117.9(5) . . ?
N009 C016 N00H 130.4(5) . . ?
N009 C016 C01T 115.0(5) . . ?
N00H C016 C01T 114.5(5) . . ?
C01C C017 H017 120.3 . . ?
C01C C017 C01Q 119.3(5) . . ?
C01Q C017 H017 120.3 . . ?
H01A N018 H01B 109.2 . . ?
C01B N018 H01A 109.2 . . ?
C01B N018 H01B 109.7 . . ?
C00Y C019 N00Q 118.2(6) . . ?
C02L C019 N00Q 121.8(6) . . ?
C02L C019 C00Y 119.9(5) . . ?
H01L N01A H01M 120.0 . . ?
C028 N01A H01L 120.0 . . ?
C028 N01A H01M 120.0 . . ?
N00F C01B C015 121.4(6) . . ?
N00F C01B N018 117.8(6) . . ?
N018 C01B C015 120.9(6) . . ?
C017 C01C N00E 122.9(5) . . ?
C017 C01C C01J 118.7(5) . . ?
C01J C01C N00E 118.1(6) . . ?
N00A C01D C029 121.3(6) . . ?
C01P C01D N00A 121.2(5) . . ?
C01P C01D C029 117.4(6) . . ?
C03E N01E C02D 121.7(9) . . ?
C021 C01F N00M 122.0(6) . . ?
C021 C01F C023 117.6(6) . . ?
C023 C01F N00M 120.3(6) . . ?
C00X C01G H01G 120.0 . . ?
C00X C01G C02R 120.0(6) . . ?
C02R C01G H01G 120.0 . . ?
N00J C01H C031 114.6(6) . . ?
N00M C01H N00J 131.0(6) . . ?
N00M C01H C031 114.4(6) . . ?
N00A C01I N00C 130.4(6) . . ?
N00A C01I C02C 114.7(5) . . ?
N00C C01I C02C 114.9(5) . . ?
N00B C01J C01C 121.7(6) . . ?
N00B C01J N01X 118.0(6) . . ?
N01X C01J C01C 120.2(6) . . ?
H01N N01K H01O 108.1 . . ?
C02D N01K H01N 109.9 . . ?
C02D N01K H01O 111.0 . . ?
N00B C01M C01Q 120.3(5) . . ?
N00B C01M C02V 114.9(6) . . ?
C01Q C01M C02V 124.8(7) . . ?
N00F C01N C026 119.0(5) . . ?
N00F C01N C02T 116.6(6) . . ?
C026 C01N C02T 124.4(6) . . ?
N00R C01O C00X 121.9(6) . . ?
N00R C01O N01R 118.1(6) . . ?
N01R C01O C00X 119.9(6) . . ?
C01D C01P H01P 120.2 . . ?
C01D C01P C027 119.5(6) . . ?
C027 C01P H01P 120.2 . . ?
C017 C01Q Br02 118.7(5) . . ?
C01M C01Q Br02 120.8(5) . . ?
C01M C01Q C017 120.5(6) . . ?
C01O N01R H01E 108.6 . . ?
C01O N01R H01F 109.7 . . ?
H01E N01R H01F 109.4 . . ?
N00K C01S N00L 130.5(6) . . ?
N00K C01S C032 114.8(6) . . ?
N00L C01S C032 114.6(5) . . ?
F00G C01T C016 115.7(4) . . ?
F02G C01T F00G 109.0(8) . . ?
F02G C01T C016 113.1(6) . . ?
F02G C01T F02Y 97.9(9) . . ?
F02Y C01T F00G 107.5(9) . . ?
F02Y C01T C016 112.1(6) . . ?
N00E C01U N00I 129.1(6) . . ?
N00E C01U C02S 115.1(6) . . ?
N00I C01U C02S 115.6(6) . . ?
H01J N01W H01K 120.0 . . ?
C029 N01W H01J 120.0 . . ?
C029 N01W H01K 120.0 . . ?
C01J N01X H01C 109.6 . . ?
C01J N01X H01D 110.4 . . ?
H01C N01X H01D 108.2 . . ?
C015 C020 H020 120.4 . . ?
C015 C020 C026 119.2(6) . . ?
C026 C020 H020 120.4 . . ?
C01F C021 H021 120.2 . . ?
C01F C021 C02Q 119.6(6) . . ?
C02Q C021 H021 120.2 . . ?
N00T C023 C01F 122.3(7) . . ?
N00T C023 N1 116.0(6) . . ?
N1 C023 C01F 121.7(6) . . ?
N00D C024 C02N 120.8(6) . . ?
N00D C024 C02Z 117.2(6) . . ?
C02N C024 C02Z 122.0(7) . . ?
N00Q C025 N00U 129.9(6) . . ?
N00Q C025 C03F 114.3(7) . . ?
N00U C025 C03F 115.7(6) . . ?
C01N C026 Br01 120.4(4) . . ?
C01N C026 C020 121.6(6) . . ?
C020 C026 Br01 118.0(5) . . ?
C01P C027 Br05 117.7(5) . . ?
C02J C027 Br05 121.7(6) . . ?
C02J C027 C01P 120.6(7) . . ?
N00N C028 C02H 121.0(7) . . ?
N01A C028 N00N 119.2(6) . . ?
N01A C028 C02H 119.8(6) . . ?
N00O C029 C01D 121.6(7) . . ?
N00O C029 N01W 119.1(6) . . ?
N01W C029 C01D 119.3(6) . . ?
F00P C02C C01I 115.2(5) . . ?
F014 C02C F00P 107.3(8) . . ?
F014 C02C C01I 113.8(6) . . ?
F02A C02C F00P 105.3(8) . . ?
F02A C02C F014 102.7(9) . . ?
F02A C02C C01I 111.5(6) . . ?
N01E C02D N01K 118.2(7) . . ?
N01E C02D C02E 122.3(8) . . ?
N01K C02D C02E 119.5(7) . . ?
C02D C02E N00W 119.7(7) . . ?
C02D C02E C035 115.9(8) . . ?
C035 C02E N00W 124.3(8) . . ?
N00V C02H C028 118.8(7) . . ?
N00V C02H C02X 124.6(7) . . ?
C02X C02H C028 116.3(8) . . ?
N00V C02I N00Z 129.0(8) . . ?
N00V C02I C03D 115.1(7) . . ?
N00Z C02I C03D 115.8(8) . . ?
N00O C02J C027 120.3(6) . . ?
N00O C02J C039 116.6(6) . . ?
C027 C02J C039 123.1(8) . . ?
N00W C02K N010 128.9(8) . . ?
N00W C02K C03A 116.3(7) . . ?
N010 C02K C03A 114.7(7) . . ?
C019 C02L H02L 120.6 . . ?
C019 C02L C02N 118.7(6) . . ?
C02N C02L H02L 120.6 . . ?
N00T C02M C02Q 120.0(6) . . ?
N00T C02M C036 117.1(7) . . ?
C02Q C02M C036 122.9(8) . . ?
C024 C02N Br04 121.5(5) . . ?
C024 C02N C02L 119.7(7) . . ?
C02L C02N Br04 118.8(5) . . ?
N00R C02P C02R 118.7(6) . . ?
N00R C02P C02W 117.9(6) . . ?
C02R C02P C02W 123.3(7) . . ?
C021 C02Q Br06 118.1(6) . . ?
C021 C02Q C02M 120.4(7) . . ?
C02M C02Q Br06 121.4(6) . . ?
C01G C02R Br03 118.0(5) . . ?
C01G C02R C02P 120.9(6) . . ?
C02P C02R Br03 121.1(5) . . ?
F00S C02S F013 102.6(7) . . ?
F00S C02S C01U 114.5(6) . . ?
F013 C02S C01U 112.8(7) . . ?
F01Y C02S F00S 114.9(9) . . ?
F01Y C02S F013 98.2(9) . . ?
F01Y C02S C01U 112.2(7) . . ?
C01N C02T H02A 109.5 . . ?
C01N C02T H02B 109.5 . . ?
C01N C02T H02C 109.5 . . ?
H02A C02T H02B 109.5 . . ?
H02A C02T H02C 109.5 . . ?
H02B C02T H02C 109.5 . . ?
N00N C02U C03H 114.0(9) . . ?
C037 C02U N00N 122.0(9) . . ?
C037 C02U C03H 124.0(9) . . ?
C01M C02V H02D 109.5 . . ?
C01M C02V H02E 109.5 . . ?
C01M C02V H02F 109.5 . . ?
H02D C02V H02E 109.5 . . ?
H02D C02V H02F 109.5 . . ?
H02E C02V H02F 109.5 . . ?
C02P C02W H02G 109.5 . . ?
C02P C02W H02H 109.5 . . ?
C02P C02W H02I 109.5 . . ?
H02G C02W H02H 109.5 . . ?
H02G C02W H02I 109.5 . . ?
H02H C02W H02I 109.5 . . ?
C02H C02X H02X 120.4 . . ?
C037 C02X C02H 119.2(8) . . ?
C037 C02X H02X 120.4 . . ?
C024 C02Z H02J 109.5 . . ?
C024 C02Z H02K 109.5 . . ?
C024 C02Z H02M 109.5 . . ?
H02J C02Z H02K 109.5 . . ?
H02J C02Z H02M 109.5 . . ?
H02K C02Z H02M 109.5 . . ?
C03A F030 F03J 48.2(10) . . ?
F02F C031 C01H 114.1(7) . . ?
F02F C031 F033 102.3(10) . . ?
F02O C031 C01H 115.0(7) . . ?
F02O C031 F02F 112.0(11) . . ?
F02O C031 F033 103.2(10) . . ?
F033 C031 C01H 108.8(9) . . ?
F012 C032 F01L 108.1(9) . . ?
F012 C032 C01S 116.6(7) . . ?
F012 C032 F022 112.3(8) . . ?
F01L C032 C01S 112.5(7) . . ?
F022 C032 F01L 94.5(9) . . ?
F022 C032 C01S 110.7(8) . . ?
C02E C035 H035 119.8 . . ?
C03G C035 C02E 120.3(10) . . ?
C03G C035 H035 119.8 . . ?
C02M C036 H03D 109.5 . . ?
C02M C036 H03E 109.5 . . ?
C02M C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C02U C037 C02X 120.3(8) . . ?
C02U C037 Br1 123.2(9) . . ?
C02X C037 Br1 116.4(8) . . ?
C02J C039 H03A 109.5 . . ?
C02J C039 H03B 109.5 . . ?
C02J C039 H03C 109.5 . . ?
H03A C039 H03B 109.5 . . ?
H03A C039 H03C 109.5 . . ?
H03B C039 H03C 109.5 . . ?
F030 C03A C02K 118.1(9) . . ?
F030 C03A F03J 88.0(13) . . ?
F03C C03A C02K 114.5(9) . . ?
F03C C03A F030 125.0(14) . . ?
F03C C03A F03J 87.7(16) . . ?
F03J C03A C02K 110.9(15) . . ?
C03D F03B F9 48.5(11) . . ?
C03A F03C F03J 48.8(10) . . ?
F038 C03D C02I 121.2(10) . . ?
F038 C03D F03B 114.5(11) . . ?
F038 C03D F9 97.0(19) . . ?
F03B C03D C02I 119.0(11) . . ?
F03B C03D F9 89.4(17) . . ?
F9 C03D C02I 105.8(11) . . ?
N01E C03E C03G 118.8(10) . . ?
N01E C03E C03I 118.1(13) . . ?
C03G C03E C03I 123.2(12) . . ?
F01V C03F C025 114.9(7) . . ?
F01V C03F F02B 114.6(13) . . ?
F01V C03F F034 108.9(11) . . ?
F02B C03F C025 114.8(8) . . ?
F02B C03F F034 95.7(9) . . ?
F034 C03F C025 105.6(11) . . ?
C035 C03G C03E 121.0(10) . . ?
C035 C03G Br2 119.7(12) . . ?
C03E C03G Br2 119.3(11) . . ?
C02U C03H H03G 109.5 . . ?
C02U C03H H03H 109.5 . . ?
C02U C03H H03I 109.5 . . ?
H03G C03H H03H 109.5 . . ?
H03G C03H H03I 109.5 . . ?
H03H C03H H03I 109.5 . . ?
C03E C03I H03J 109.5 . . ?
C03E C03I H03K 109.5 . . ?
C03E C03I H03L 109.5 . . ?
H03J C03I H03K 109.5 . . ?
H03J C03I H03L 109.5 . . ?
H03K C03I H03L 109.5 . . ?
C03A F03J F030 43.7(8) . . ?
C03A F03J F03C 43.4(9) . . ?
F03C F03J F030 75.4(11) . . ?
C03D F9 F03B 42.1(10) . . ?
C023 N1 H1A 109.0 . . ?
C023 N1 H1B 110.0 . . ?
H1A N1 H1B 109.1 . . ?

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
Br05 C027 C02J N00O 179.9(5) . . . . ?
Br05 C027 C02J C039 0.0(10) . . . . ?
N009 C00X C01G C02R -175.1(6) . . . . ?
N009 C00X C01O N00R 176.6(5) . . . . ?
N009 C00X C01O N01R -2.7(9) . . . . ?
N009 C016 C01T F00G 168.8(7) . . . . ?
N009 C016 C01T F02G 42.1(11) . . . . ?
N009 C016 C01T F02Y -67.4(11) . . . . ?
N00A C01D C01P C027 -176.0(6) . . . . ?
N00A C01D C029 N00O 175.9(5) . . . . ?
N00A C01D C029 N01W -3.0(9) . . . . ?
N00A C01I C02C F00P 161.4(7) . . . . ?
N00A C01I C02C F014 36.9(10) . . . . ?
N00A C01I C02C F02A -78.6(10) . . . . ?
N00B C01M C01Q Br02 -179.9(5) . . . . ?
N00B C01M C01Q C017 -0.3(10) . . . . ?
N00C C01I C02C F00P -19.9(9) . . . . ?
N00C C01I C02C F014 -144.4(8) . . . . ?
N00C C01I C02C F02A 100.0(10) . . . . ?
N00D C00Y C019 N00Q 179.7(5) . . . . ?
N00D C00Y C019 C02L 4.2(9) . . . . ?
N00D C024 C02N Br04 179.7(5) . . . . ?
N00D C024 C02N C02L -1.4(10) . . . . ?
N00E C01C C01J N00B 179.3(5) . . . . ?
N00E C01C C01J N01X -3.4(9) . . . . ?
N00E C01U C02S F00S -161.6(8) . . . . ?
N00E C01U C02S F013 -44.7(10) . . . . ?
N00E C01U C02S F01Y 65.1(10) . . . . ?
N00F C01N C026 Br01 -177.0(5) . . . . ?
N00F C01N C026 C020 0.9(10) . . . . ?
N00H C016 C01T F00G -12.2(9) . . . . ?
N00H C016 C01T F02G -138.9(9) . . . . ?
N00H C016 C01T F02Y 111.6(10) . . . . ?
N00I C01U C02S F00S 22.8(11) . . . . ?
N00I C01U C02S F013 139.7(8) . . . . ?
N00I C01U C02S F01Y -110.5(10) . . . . ?
N00J C01H C031 F02F -25.6(12) . . . . ?
N00J C01H C031 F02O -157.0(11) . . . . ?
N00J C01H C031 F033 87.9(11) . . . . ?
N00K C015 C01B N00F 178.9(5) . . . . ?
N00K C015 C01B N018 -0.5(9) . . . . ?
N00K C015 C020 C026 -177.5(6) . . . . ?
N00K C01S C032 F012 -172.7(10) . . . . ?
N00K C01S C032 F01L -47.0(11) . . . . ?
N00K C01S C032 F022 57.4(11) . . . . ?
N00L C01S C032 F012 6.8(13) . . . . ?
N00L C01S C032 F01L 132.5(9) . . . . ?
N00L C01S C032 F022 -123.1(9) . . . . ?
N00M C01F C021 C02Q -174.2(6) . . . . ?
N00M C01F C023 N00T 177.3(6) . . . . ?
N00M C01F C023 N1 -3.1(9) . . . . ?
N00M C01H C031 F02F 153.9(9) . . . . ?
N00M C01H C031 F02O 22.5(14) . . . . ?
N00M C01H C031 F033 -92.6(11) . . . . ?
N00N C028 C02H N00V -176.9(6) . . . . ?
N00N C028 C02H C02X -2.7(10) . . . . ?
N00N C02U C037 C02X 1.0(14) . . . . ?
N00N C02U C037 Br1 178.4(6) . . . . ?
N00Q C019 C02L C02N -177.0(6) . . . . ?
N00Q C025 C03F F01V 0.2(16) . . . . ?
N00Q C025 C03F F02B 136.2(11) . . . . ?
N00Q C025 C03F F034 -119.7(10) . . . . ?
N00R C02P C02R Br03 -180.0(5) . . . . ?
N00R C02P C02R C01G 0.2(10) . . . . ?
N00T C02M C02Q Br06 179.9(5) . . . . ?
N00T C02M C02Q C021 3.4(10) . . . . ?
N00U C025 C03F F01V -177.1(12) . . . . ?
N00U C025 C03F F02B -41.1(15) . . . . ?
N00U C025 C03F F034 63.0(12) . . . . ?
N00V C02H C02X C037 175.2(7) . . . . ?
N00V C02I C03D F038 2(2) . . . . ?
N00V C02I C03D F03B 154.8(17) . . . . ?
N00V C02I C03D F9 -106.9(19) . . . . ?
N00W C02E C035 C03G 177.8(9) . . . . ?
N00W C02K C03A F030 -23.8(19) . . . . ?
N00W C02K C03A F03C 172.9(16) . . . . ?
N00W C02K C03A F03J 75.5(16) . . . . ?
C00X N009 C016 N00H -2.7(10) . . . . ?
C00X N009 C016 C01T 176.1(5) . . . . ?
C00X C01G C02R Br03 179.7(5) . . . . ?
C00X C01G C02R C02P -0.4(11) . . . . ?
C00Y N00D C024 C02N 3.9(9) . . . . ?
C00Y N00D C024 C02Z -176.3(6) . . . . ?
C00Y C019 C02L C02N -1.7(9) . . . . ?
N00Z C02I C03D F038 -177.1(17) . . . . ?
N00Z C02I C03D F03B -24(2) . . . . ?
N00Z C02I C03D F9 74(2) . . . . ?
N010 C02K C03A F030 153.0(15) . . . . ?
N010 C02K C03A F03C -10(2) . . . . ?
N010 C02K C03A F03J -107.7(15) . . . . ?
N011 C00Y C019 N00Q -4.6(9) . . . . ?
N011 C00Y C019 C02L 179.9(6) . . . . ?
C015 N00K C01S N00L -3.8(12) . . . . ?
C015 N00K C01S C032 175.6(7) . . . . ?
C015 C020 C026 Br01 178.6(5) . . . . ?
C015 C020 C026 C01N 0.6(9) . . . . ?
C016 N009 C00X C01G -90.4(8) . . . . ?
C016 N009 C00X C01O 95.2(7) . . . . ?
C017 C01C C01J N00B 5.1(9) . . . . ?
C017 C01C C01J N01X -177.6(6) . . . . ?
C019 N00Q C025 N00U -4.2(13) . . . . ?
C019 N00Q C025 C03F 178.9(8) . . . . ?
C019 C02L C02N Br04 179.3(5) . . . . ?
C019 C02L C02N C024 0.4(9) . . . . ?
N01A C028 C02H N00V 5.0(9) . . . . ?
N01A C028 C02H C02X 179.2(7) . . . . ?
C01B N00F C01N C026 0.2(9) . . . . ?
C01B N00F C01N C02T -178.6(6) . . . . ?
C01B C015 C020 C026 -3.0(9) . . . . ?
C01C N00E C01U N00I -2.3(11) . . . . ?
C01C N00E C01U C02S -177.1(6) . . . . ?
C01C C017 C01Q Br02 178.9(5) . . . . ?
C01C C017 C01Q C01M -0.7(10) . . . . ?
C01D N00A C01I N00C -2.8(11) . . . . ?
C01D N00A C01I C02C 175.6(5) . . . . ?
C01D C01P C027 Br05 179.7(5) . . . . ?
C01D C01P C027 C02J 0.4(11) . . . . ?
N01E C02D C02E N00W -178.8(6) . . . . ?
N01E C02D C02E C035 -1.0(11) . . . . ?
N01E C03E C03G C035 -0.5(17) . . . . ?
N01E C03E C03G Br2 180.0(7) . . . . ?
C01F N00M C01H N00J -4.0(13) . . . . ?
C01F N00M C01H C031 176.6(7) . . . . ?
C01F C021 C02Q Br06 179.5(5) . . . . ?
C01F C021 C02Q C02M -3.9(10) . . . . ?
C01G C00X C01O N00R 2.0(9) . . . . ?
C01G C00X C01O N01R -177.3(7) . . . . ?
C01H N00M C01F C021 -93.2(8) . . . . ?
C01H N00M C01F C023 91.2(8) . . . . ?
C01I N00A C01D C01P -99.5(7) . . . . ?
C01I N00A C01D C029 84.4(8) . . . . ?
C01J N00B C01M C01Q 3.7(9) . . . . ?
C01J N00B C01M C02V -176.8(6) . . . . ?
N01K C02D C02E N00W 2.3(10) . . . . ?
N01K C02D C02E C035 -179.9(8) . . . . ?
C01M N00B C01J C01C -6.1(9) . . . . ?
C01M N00B C01J N01X 176.6(6) . . . . ?
C01N N00F C01B C015 -2.7(9) . . . . ?
C01N N00F C01B N018 176.8(6) . . . . ?
C01O N00R C02P C02R 1.2(10) . . . . ?
C01O N00R C02P C02W -179.2(6) . . . . ?
C01O C00X C01G C02R -0.6(9) . . . . ?
C01P C01D C029 N00O -0.4(9) . . . . ?
C01P C01D C029 N01W -179.2(6) . . . . ?
C01P C027 C02J N00O -0.9(11) . . . . ?
C01P C027 C02J C039 179.2(7) . . . . ?
C01Q C017 C01C N00E -175.5(6) . . . . ?
C01Q C017 C01C C01J -1.6(9) . . . . ?
C01S N00K C015 C01B 103.6(7) . . . . ?
C01S N00K C015 C020 -82.0(8) . . . . ?
C01U N00E C01C C017 -88.0(8) . . . . ?
C01U N00E C01C C01J 98.1(7) . . . . ?
C020 C015 C01B N00F 4.2(9) . . . . ?
C020 C015 C01B N018 -175.3(6) . . . . ?
C021 C01F C023 N00T 1.5(9) . . . . ?
C021 C01F C023 N1 -178.9(6) . . . . ?
C023 N00T C02M C02Q -0.4(10) . . . . ?
C023 N00T C02M C036 -178.6(7) . . . . ?
C023 C01F C021 C02Q 1.5(9) . . . . ?
C024 N00D C00Y N011 178.9(6) . . . . ?
C024 N00D C00Y C019 -5.3(9) . . . . ?
C025 N00Q C019 C00Y 92.3(8) . . . . ?
C025 N00Q C019 C02L -92.4(8) . . . . ?
C028 N00N C02U C037 -2.4(12) . . . . ?
C028 N00N C02U C03H 177.2(8) . . . . ?
C028 C02H C02X C037 1.3(11) . . . . ?
C029 N00O C02J C027 0.7(10) . . . . ?
C029 N00O C02J C039 -179.4(7) . . . . ?
C029 C01D C01P C027 0.2(9) . . . . ?
C02D N01E C03E C03G -0.3(14) . . . . ?
C02D N01E C03E C03I 179.4(9) . . . . ?
C02D C02E C035 C03G 0.1(14) . . . . ?
C02E N00W C02K N010 1.5(13) . . . . ?
C02E N00W C02K C03A 177.7(9) . . . . ?
C02E C035 C03G C03E 0.5(17) . . . . ?
C02E C035 C03G Br2 -179.9(7) . . . . ?
C02H N00V C02I N00Z 1.4(14) . . . . ?
C02H N00V C02I C03D -177.2(9) . . . . ?
C02H C02X C037 C02U -0.5(14) . . . . ?
C02H C02X C037 Br1 -178.1(6) . . . . ?
C02I N00V C02H C028 -84.5(9) . . . . ?
C02I N00V C02H C02X 101.8(9) . . . . ?
C02I C03D F9 F03B -120.1(12) . . . . ?
C02J N00O C029 C01D -0.1(9) . . . . ?
C02J N00O C029 N01W 178.7(6) . . . . ?
C02K N00W C02E C02D -92.8(9) . . . . ?
C02K N00W C02E C035 89.6(10) . . . . ?
C02K C03A F03C F03J -112.0(18) . . . . ?
C02K C03A F03J F030 -119.4(11) . . . . ?
C02K C03A F03J F03C 115.4(14) . . . . ?
C02M N00T C023 C01F -2.1(10) . . . . ?
C02M N00T C023 N1 178.3(6) . . . . ?
C02P N00R C01O C00X -2.3(9) . . . . ?
C02P N00R C01O N01R 177.0(7) . . . . ?
C02T C01N C026 Br01 1.7(9) . . . . ?
C02T C01N C026 C020 179.6(6) . . . . ?
C02U N00N C028 N01A -178.7(7) . . . . ?
C02U N00N C028 C02H 3.3(10) . . . . ?
C02V C01M C01Q Br02 0.6(10) . . . . ?
C02V C01M C01Q C017 -179.8(7) . . . . ?
C02W C02P C02R Br03 0.5(10) . . . . ?
C02W C02P C02R C01G -179.3(7) . . . . ?
C02Z C024 C02N Br04 -0.1(9) . . . . ?
C02Z C024 C02N C02L 178.8(7) . . . . ?
F030 C03A F03C F03J 86.0(18) . . . . ?
F030 C03A F03J F03C -125.1(15) . . . . ?
C036 C02M C02Q Br06 -1.9(10) . . . . ?
C036 C02M C02Q C021 -178.5(7) . . . . ?
F038 C03D F9 F03B 114.7(12) . . . . ?
C03A F030 F03J F03C 35.5(10) . . . . ?
C03A F03C F03J F030 -35.7(11) . . . . ?
F03C C03A F03J F030 125.1(15) . . . . ?
C03E N01E C02D N01K -180.0(8) . . . . ?
C03E N01E C02D C02E 1.1(12) . . . . ?
C03H C02U C037 C02X -178.5(10) . . . . ?
C03H C02U C037 Br1 -1.1(14) . . . . ?
C03I C03E C03G C035 179.8(12) . . . . ?
C03I C03E C03G Br2 0.2(16) . . . . ?
F03J F030 C03A C02K 112.7(19) . . . . ?
F03J F030 C03A F03C -86(2) . . . . ?
F9 F03B C03D C02I 107.8(16) . . . . ?
F9 F03B C03D F038 -97(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
