# 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_20210108_20201210dce
_database_code_depnum_ccdc_archive 'CCDC 2121801'
loop_
_audit_author_name
_audit_author_address
'Long Wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 F3 N3'
_chemical_formula_sum            'C29 H24 F3 N3'
_chemical_formula_weight         471.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.86737(3)
_cell_length_b                   15.02535(6)
_cell_length_c                   17.36072(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.6634(3)
_cell_angle_gamma                90
_cell_volume                     2312.087(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42917
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.7750
_cell_measurement_theta_min      3.8830
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.072
_diffrn_reflns_theta_min         3.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  28.00   0.50    0.50    --    0.00 -82.00 150.00  122
  2  ω    -50.00  53.00   0.50    0.50    --   32.00 -53.00-135.68  206
  3  ω     10.00  58.00   0.50    0.50    --   36.00  71.00  67.39   96
  4  ω     64.00 107.00   0.50    0.50    --   36.00  71.00  67.39   86
  5  ω     13.00  38.00   0.50    0.50    --   40.00  71.00-102.23   50
  6  ω     82.00 108.00   0.50    0.50    --   40.00  71.00-102.23   52
  7  ω     21.00  70.00   0.50    0.50    --   48.00  72.00 131.77   98
  8  ω     83.00 135.00   0.50    0.50    --   48.00  72.00 131.77  104
  9  ω     31.00  66.00   0.50    0.50    --   56.00  74.00-102.69   70
 10  ω     29.00  63.00   0.50    0.50    --   56.00  73.00 147.54   68
 11  ω     32.00  66.00   0.50    0.50    --   60.00  74.00   3.47   68
 12  ω    109.00 146.00   0.50    0.50    --   60.00  74.00-146.98   74
 13  ω     34.00  63.00   0.50    0.50    --   60.00  75.00  29.26   58
 14  ω     32.00  71.00   0.50    0.50    --   60.00  74.00-146.98   78
 15  ω     77.00 104.00   0.50    0.50    --   60.00  74.00-146.98   54
 16  ω     32.00  75.00   0.50    0.50    --   60.00  75.00 -62.91   86
 17  ω     44.00  75.00   0.50    0.50    --   72.00  75.00 -18.23   62
 18  ω     44.00  79.00   0.50    0.50    --   72.00  75.00  39.32   70
 19  ω     45.00  79.00   0.50    0.50    --   72.00  73.00 139.89   68
 20  ω     44.00  69.00   0.50    0.50    --   72.00  75.00 -58.93   50
 21  ω     49.00  77.00   0.50    0.50    --   76.00  75.00  67.56   56
 22  ω     48.00  74.00   0.50    0.50    --   76.00  74.00  -3.55   52
 23  ω     48.00  83.00   0.50    0.50    --   76.00  74.00 152.33   70
 24  ω    142.00 169.00   0.50    0.50    --   80.00  75.00-135.17   54
 25  ω     52.00  86.00   0.50    0.50    --   80.00  75.00-135.17   68
 26  ω     57.00  96.00   0.50    0.50    --   80.00  69.00 -47.54   78
 27  ω     87.00 130.00   0.50    0.50    --   80.00  73.00  84.83   86
 28  ω     54.00  81.00   0.50    0.50    --   80.00  73.00  84.83   54
 29  ω    114.00 168.00   0.50    0.50    --   80.00  69.00 -47.54  108
 30  ω    124.00 173.00   0.50    0.50    --   84.00  73.00 109.50   98
 31  ω     57.00 118.00   0.50    0.50    --   84.00  73.00 109.50  122
 32  ω     59.00 172.00   0.50    0.50    --   84.00  68.00-176.98  226
 33  ω     52.00 122.00   0.50    0.50    --   94.60 -82.00   0.00  140
 34  ω     21.00 123.00   0.50    0.50    --   94.60 -82.00 120.00  204
 35  ω    143.00 169.00   0.50    0.50    --   94.60  45.00-180.00   52
 36  ω     75.00 134.00   0.50    0.50    --   94.60  45.00-180.00  118
 37  ω      8.00 109.00   0.50    0.50    --   94.60 -61.00 120.00  202
 38  ω     96.00 124.00   0.50    0.50    --   94.60 -77.00-120.00   56
 39  ω      5.00  92.00   0.50    0.50    --   94.60 -77.00-120.00  174
 40  ω     66.00 184.00   0.50    0.50    --   94.60  74.00  75.80  236
 41  ω     75.00 125.00   0.50    0.50    --   94.60  75.00 -61.28  100
 42  ω     72.00 146.00   0.50    0.50    --   94.60  61.00 -60.00  148
 43  ω     70.00 181.00   0.50    0.50    --   94.60  67.00  28.03  222
 44  ω     74.00 165.00   0.50    0.50    --   94.60  50.00  -2.57  182
 45  ω      6.00 106.00   0.50    0.50    --   94.60 -61.00   0.00  200
 46  ω     66.00 168.00   0.50    0.50    --   94.60  74.00-163.50  204
 47  ω     23.00 103.00   0.50    0.50    --   94.60 -82.00 -60.00  160
 48  ω     71.00 133.00   0.50    0.50    --   94.60  67.00   1.53  124
 49  ω     70.00 150.00   0.50    0.50    --   94.60  69.00-113.83  160
 50  ω     84.00 113.00   0.50    0.50    --   94.60 -82.00-150.00   58
 51  ω     68.00 136.00   0.50    0.50    --   94.60  72.00-101.77  136
 52  ω      7.00  34.00   0.50    0.50    --   94.60 -82.00-150.00   54
 53  ω     71.00 180.00   0.50    0.50    --   94.60  71.00 119.99  218
 54  ω     66.00 146.00   0.50    0.50    --   94.60  74.00  33.10  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1655818000
_diffrn_orient_matrix_UB_12      -0.0249808000
_diffrn_orient_matrix_UB_13      0.0184009000
_diffrn_orient_matrix_UB_21      -0.0161586000
_diffrn_orient_matrix_UB_22      0.0336817000
_diffrn_orient_matrix_UB_23      0.0831580000
_diffrn_orient_matrix_UB_31      -0.0500946000
_diffrn_orient_matrix_UB_32      -0.0936209000
_diffrn_orient_matrix_UB_33      0.0249955000
_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                4570
_reflns_number_total             4647
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.1530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00G), C00T(H00H,H00I,H00J), C00W(H00K,H00L,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.92640(8) 0.66396(5) 0.34222(4) 0.02214(17) Uani 1 1 d . . . . .
F002 F 0.86937(8) 0.80043(5) 0.31901(4) 0.02364(17) Uani 1 1 d . . . . .
F003 F 1.01437(8) 0.76691(5) 0.41657(4) 0.02315(17) Uani 1 1 d . . . . .
N004 N 0.73382(11) 0.96484(6) 0.50312(6) 0.0181(2) Uani 1 1 d . . . . .
N005 N 0.39411(11) 0.74290(7) 0.30861(6) 0.0193(2) Uani 1 1 d . . . . .
N006 N 0.77031(12) 0.52222(7) 0.54191(6) 0.0208(2) Uani 1 1 d . . . . .
C007 C 0.63394(12) 0.83189(8) 0.53496(6) 0.0159(2) Uani 1 1 d . . . . .
C008 C 0.78112(13) 0.65637(8) 0.48386(6) 0.0159(2) Uani 1 1 d . . . . .
C009 C 0.72806(13) 0.81951(8) 0.46951(6) 0.0157(2) Uani 1 1 d . . . . .
C00A C 0.64003(13) 0.92381(8) 0.55374(6) 0.0167(2) Uani 1 1 d . . . . .
C00B C 0.61435(13) 0.71412(8) 0.37259(6) 0.0160(2) Uani 1 1 d . . . . .
C00C C 0.78463(13) 0.90194(8) 0.45260(6) 0.0170(2) Uani 1 1 d . . . . .
H00C H 0.850097 0.913936 0.411509 0.020 Uiso 1 1 calc R U . . .
C00D C 0.71534(13) 0.57380(8) 0.48231(7) 0.0182(2) Uani 1 1 d . . . . .
H00D H 0.641668 0.554885 0.444996 0.022 Uiso 1 1 calc R U . . .
C00E C 0.54540(13) 0.77525(8) 0.57951(7) 0.0194(2) Uani 1 1 d . . . . .
H00E H 0.539434 0.713434 0.568353 0.023 Uiso 1 1 calc R U . . .
C00F C 0.49655(13) 0.77271(8) 0.36290(7) 0.0180(2) Uani 1 1 d . . . . .
H00F H 0.487466 0.827000 0.390417 0.022 Uiso 1 1 calc R U . . .
C00G C 0.44495(13) 0.66349(8) 0.28032(7) 0.0186(2) Uani 1 1 d . . . . .
C00H C 0.58333(13) 0.64209(8) 0.31907(6) 0.0176(2) Uani 1 1 d . . . . .
C00I C 0.88984(13) 0.74076(8) 0.37649(7) 0.0179(2) Uani 1 1 d . . . . .
C00J C 0.88484(13) 0.65645(8) 0.54949(7) 0.0181(2) Uani 1 1 d . . . . .
C00K C 0.75027(13) 0.73181(7) 0.42686(6) 0.0153(2) Uani 1 1 d . . . . .
C00L C 0.87495(14) 0.57117(8) 0.58367(7) 0.0203(2) Uani 1 1 d . . . . .
C00M C 0.46689(14) 0.81114(9) 0.64005(7) 0.0226(3) Uani 1 1 d . . . . .
H00M H 0.407261 0.773190 0.670607 0.027 Uiso 1 1 calc R U . . .
C00N C 0.47369(14) 0.90235(9) 0.65709(7) 0.0235(3) Uani 1 1 d . . . . .
H00N H 0.417921 0.925011 0.698678 0.028 Uiso 1 1 calc R U . . .
C00O C 0.55988(14) 0.95981(8) 0.61459(7) 0.0209(2) Uani 1 1 d . . . . .
H00O H 0.564571 1.021546 0.626238 0.025 Uiso 1 1 calc R U . . .
C00P C 0.65329(14) 0.56144(8) 0.29954(7) 0.0213(3) Uani 1 1 d . . . . .
H00P H 0.745958 0.544436 0.324143 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.77089(15) 1.05905(8) 0.50159(7) 0.0227(3) Uani 1 1 d . . . . .
H00A H 0.677819 1.094010 0.496590 0.034 Uiso 1 1 calc R U . . .
H00B H 0.834621 1.071327 0.457649 0.034 Uiso 1 1 calc R U . . .
H00G H 0.825211 1.075326 0.549500 0.034 Uiso 1 1 calc R U . . .
C00R C 0.98258(14) 0.71949(9) 0.58415(7) 0.0221(3) Uani 1 1 d . . . . .
H00R H 0.990684 0.777664 0.563249 0.027 Uiso 1 1 calc R U . . .
C00S C 0.37761(14) 0.60970(9) 0.22336(7) 0.0240(3) Uani 1 1 d . . . . .
H00S H 0.285918 0.626467 0.197666 0.029 Uiso 1 1 calc R U . . .
C00T C 0.26180(14) 0.79047(9) 0.27881(7) 0.0246(3) Uani 1 1 d . . . . .
H00H H 0.240932 0.841087 0.312468 0.037 Uiso 1 1 calc R U . . .
H00I H 0.174758 0.750250 0.277205 0.037 Uiso 1 1 calc R U . . .
H00J H 0.280656 0.812078 0.226710 0.037 Uiso 1 1 calc R U . . .
C00U C 0.95903(15) 0.54689(9) 0.64981(7) 0.0271(3) Uani 1 1 d . . . . .
H00U H 0.950413 0.489320 0.671870 0.033 Uiso 1 1 calc R U . . .
C00V C 0.44978(16) 0.53138(9) 0.20607(8) 0.0286(3) Uani 1 1 d . . . . .
H00V H 0.407042 0.493066 0.167769 0.034 Uiso 1 1 calc R U . . .
C00W C 0.73866(16) 0.42792(9) 0.55236(8) 0.0288(3) Uani 1 1 d . . . . .
H00K H 0.650794 0.411038 0.520069 0.043 Uiso 1 1 calc R U . . .
H00L H 0.717585 0.416463 0.606572 0.043 Uiso 1 1 calc R U . . .
H00Q H 0.826303 0.392827 0.537488 0.043 Uiso 1 1 calc R U . . .
C00X C 0.58585(16) 0.50718(9) 0.24422(8) 0.0274(3) Uani 1 1 d . . . . .
H00X H 0.632424 0.452329 0.231681 0.033 Uiso 1 1 calc R U . . .
C00Y C 1.05501(16) 0.61010(10) 0.68164(8) 0.0305(3) Uani 1 1 d . . . . .
H00Y H 1.114292 0.595638 0.726351 0.037 Uiso 1 1 calc R U . . .
C00Z C 1.06680(14) 0.69527(10) 0.64930(8) 0.0274(3) Uani 1 1 d . . . . .
H00Z H 1.133992 0.737272 0.672566 0.033 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
F001 C00I 1.3423(13) . ?
F002 C00I 1.3499(13) . ?
F003 C00I 1.3466(14) . ?
N004 C00A 1.3736(15) . ?
N004 C00C 1.3742(15) . ?
N004 C00Q 1.4536(15) . ?
N005 C00F 1.3653(15) . ?
N005 C00G 1.3715(16) . ?
N005 C00T 1.4559(15) . ?
N006 C00D 1.3710(15) . ?
N006 C00L 1.3742(16) . ?
N006 C00W 1.4568(16) . ?
C007 C009 1.4411(15) . ?
C007 C00A 1.4198(16) . ?
C007 C00E 1.4050(16) . ?
C008 C00D 1.3710(17) . ?
C008 C00J 1.4432(16) . ?
C008 C00K 1.5242(15) . ?
C009 C00C 1.3712(16) . ?
C009 C00K 1.5271(15) . ?
C00A C00O 1.3990(16) . ?
C00B C00F 1.3727(16) . ?
C00B C00H 1.4475(16) . ?
C00B C00K 1.5314(15) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00M 1.3865(17) . ?
C00F H00F 0.9500 . ?
C00G C00H 1.4190(16) . ?
C00G C00S 1.3976(17) . ?
C00H C00P 1.4073(17) . ?
C00I C00K 1.5418(16) . ?
C00J C00L 1.4159(17) . ?
C00J C00R 1.4071(17) . ?
C00L C00U 1.3992(17) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.4029(19) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.3809(19) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00X 1.3824(18) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00G 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.3857(18) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.3768(19) . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00T H00J 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.380(2) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.407(2) . ?
C00W H00K 0.9800 . ?
C00W H00L 0.9800 . ?
C00W H00Q 0.9800 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.402(2) . ?
C00Z H00Z 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A N004 C00C 108.39(9) . . ?
C00A N004 C00Q 126.17(10) . . ?
C00C N004 C00Q 125.42(10) . . ?
C00F N005 C00G 108.27(10) . . ?
C00F N005 C00T 126.68(10) . . ?
C00G N005 C00T 124.73(10) . . ?
C00D N006 C00L 108.39(10) . . ?
C00D N006 C00W 125.33(11) . . ?
C00L N006 C00W 125.76(11) . . ?
C00A C007 C009 106.72(10) . . ?
C00E C007 C009 134.55(11) . . ?
C00E C007 C00A 118.74(10) . . ?
C00D C008 C00J 106.10(10) . . ?
C00D C008 C00K 126.30(10) . . ?
C00J C008 C00K 127.60(10) . . ?
C007 C009 C00K 125.41(10) . . ?
C00C C009 C007 106.02(10) . . ?
C00C C009 C00K 128.49(10) . . ?
N004 C00A C007 108.02(10) . . ?
N004 C00A C00O 129.78(11) . . ?
C00O C00A C007 122.20(11) . . ?
C00F C00B C00H 105.73(10) . . ?
C00F C00B C00K 123.13(10) . . ?
C00H C00B C00K 131.01(10) . . ?
N004 C00C H00C 124.6 . . ?
C009 C00C N004 110.84(10) . . ?
C009 C00C H00C 124.6 . . ?
N006 C00D C008 110.79(10) . . ?
N006 C00D H00D 124.6 . . ?
C008 C00D H00D 124.6 . . ?
C007 C00E H00E 120.6 . . ?
C00M C00E C007 118.86(11) . . ?
C00M C00E H00E 120.6 . . ?
N005 C00F C00B 111.28(10) . . ?
N005 C00F H00F 124.4 . . ?
C00B C00F H00F 124.4 . . ?
N005 C00G C00H 108.42(10) . . ?
N005 C00G C00S 128.19(11) . . ?
C00S C00G C00H 123.38(11) . . ?
C00G C00H C00B 106.29(10) . . ?
C00P C00H C00B 136.18(11) . . ?
C00P C00H C00G 117.52(11) . . ?
F001 C00I F002 105.81(9) . . ?
F001 C00I F003 105.95(9) . . ?
F001 C00I C00K 112.62(9) . . ?
F002 C00I C00K 112.60(9) . . ?
F003 C00I F002 106.19(9) . . ?
F003 C00I C00K 113.08(9) . . ?
C00L C00J C008 106.52(10) . . ?
C00R C00J C008 135.12(11) . . ?
C00R C00J C00L 118.34(11) . . ?
C008 C00K C009 110.49(9) . . ?
C008 C00K C00B 113.18(9) . . ?
C008 C00K C00I 107.53(9) . . ?
C009 C00K C00B 109.75(9) . . ?
C009 C00K C00I 108.46(9) . . ?
C00B C00K C00I 107.25(9) . . ?
N006 C00L C00J 108.20(10) . . ?
N006 C00L C00U 128.97(12) . . ?
C00U C00L C00J 122.82(12) . . ?
C00E C00M H00M 119.3 . . ?
C00E C00M C00N 121.35(12) . . ?
C00N C00M H00M 119.3 . . ?
C00M C00N H00N 119.4 . . ?
C00O C00N C00M 121.28(11) . . ?
C00O C00N H00N 119.4 . . ?
C00A C00O H00O 121.2 . . ?
C00N C00O C00A 117.57(11) . . ?
C00N C00O H00O 121.2 . . ?
C00H C00P H00P 120.3 . . ?
C00X C00P C00H 119.36(12) . . ?
C00X C00P H00P 120.3 . . ?
N004 C00Q H00A 109.5 . . ?
N004 C00Q H00B 109.5 . . ?
N004 C00Q H00G 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00G 109.5 . . ?
H00B C00Q H00G 109.5 . . ?
C00J C00R H00R 120.6 . . ?
C00Z C00R C00J 118.88(12) . . ?
C00Z C00R H00R 120.6 . . ?
C00G C00S H00S 121.4 . . ?
C00V C00S C00G 117.18(12) . . ?
C00V C00S H00S 121.4 . . ?
N005 C00T H00H 109.5 . . ?
N005 C00T H00I 109.5 . . ?
N005 C00T H00J 109.5 . . ?
H00H C00T H00I 109.5 . . ?
H00H C00T H00J 109.5 . . ?
H00I C00T H00J 109.5 . . ?
C00L C00U H00U 121.4 . . ?
C00Y C00U C00L 117.18(13) . . ?
C00Y C00U H00U 121.4 . . ?
C00S C00V H00V 119.5 . . ?
C00S C00V C00X 121.05(12) . . ?
C00X C00V H00V 119.5 . . ?
N006 C00W H00K 109.5 . . ?
N006 C00W H00L 109.5 . . ?
N006 C00W H00Q 109.5 . . ?
H00K C00W H00L 109.5 . . ?
H00K C00W H00Q 109.5 . . ?
H00L C00W H00Q 109.5 . . ?
C00P C00X C00V 121.49(12) . . ?
C00P C00X H00X 119.3 . . ?
C00V C00X H00X 119.3 . . ?
C00U C00Y H00Y 119.3 . . ?
C00U C00Y C00Z 121.33(12) . . ?
C00Z C00Y H00Y 119.3 . . ?
C00R C00Z C00Y 121.44(12) . . ?
C00R C00Z H00Z 119.3 . . ?
C00Y C00Z H00Z 119.3 . . ?

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
F001 C00I C00K C008 54.71(12) . . . . ?
F001 C00I C00K C009 174.22(9) . . . . ?
F001 C00I C00K C00B -67.31(12) . . . . ?
F002 C00I C00K C008 174.25(9) . . . . ?
F002 C00I C00K C009 -66.24(12) . . . . ?
F002 C00I C00K C00B 52.23(12) . . . . ?
F003 C00I C00K C008 -65.37(12) . . . . ?
F003 C00I C00K C009 54.14(12) . . . . ?
F003 C00I C00K C00B 172.61(9) . . . . ?
N004 C00A C00O C00N -179.57(11) . . . . ?
N005 C00G C00H C00B -0.42(13) . . . . ?
N005 C00G C00H C00P 178.64(10) . . . . ?
N005 C00G C00S C00V -178.59(12) . . . . ?
N006 C00L C00U C00Y -178.61(12) . . . . ?
C007 C009 C00C N004 0.54(13) . . . . ?
C007 C009 C00K C008 -46.90(14) . . . . ?
C007 C009 C00K C00B 78.59(13) . . . . ?
C007 C009 C00K C00I -164.54(10) . . . . ?
C007 C00A C00O C00N 0.42(17) . . . . ?
C007 C00E C00M C00N 0.36(18) . . . . ?
C008 C00J C00L N006 -0.58(13) . . . . ?
C008 C00J C00L C00U -179.29(11) . . . . ?
C008 C00J C00R C00Z 179.31(12) . . . . ?
C009 C007 C00A N004 -0.61(12) . . . . ?
C009 C007 C00A C00O 179.40(10) . . . . ?
C009 C007 C00E C00M -179.79(12) . . . . ?
C00A N004 C00C C009 -0.94(13) . . . . ?
C00A C007 C009 C00C 0.05(12) . . . . ?
C00A C007 C009 C00K -177.08(10) . . . . ?
C00A C007 C00E C00M 0.17(16) . . . . ?
C00B C00H C00P C00X 178.83(13) . . . . ?
C00C N004 C00A C007 0.94(12) . . . . ?
C00C N004 C00A C00O -179.07(11) . . . . ?
C00C C009 C00K C008 136.62(12) . . . . ?
C00C C009 C00K C00B -97.88(14) . . . . ?
C00C C009 C00K C00I 18.99(16) . . . . ?
C00D N006 C00L C00J 0.52(13) . . . . ?
C00D N006 C00L C00U 179.13(12) . . . . ?
C00D C008 C00J C00L 0.42(13) . . . . ?
C00D C008 C00J C00R -177.96(13) . . . . ?
C00D C008 C00K C009 133.80(12) . . . . ?
C00D C008 C00K C00B 10.27(16) . . . . ?
C00D C008 C00K C00I -108.00(13) . . . . ?
C00E C007 C009 C00C -179.98(12) . . . . ?
C00E C007 C009 C00K 2.9(2) . . . . ?
C00E C007 C00A N004 179.42(10) . . . . ?
C00E C007 C00A C00O -0.57(16) . . . . ?
C00E C00M C00N C00O -0.53(19) . . . . ?
C00F N005 C00G C00H 0.84(13) . . . . ?
C00F N005 C00G C00S -179.20(12) . . . . ?
C00F C00B C00H C00G -0.14(12) . . . . ?
C00F C00B C00H C00P -178.94(13) . . . . ?
C00F C00B C00K C008 126.97(12) . . . . ?
C00F C00B C00K C009 3.03(15) . . . . ?
C00F C00B C00K C00I -114.60(12) . . . . ?
C00G N005 C00F C00B -0.96(13) . . . . ?
C00G C00H C00P C00X 0.13(17) . . . . ?
C00G C00S C00V C00X -0.2(2) . . . . ?
C00H C00B C00F N005 0.68(13) . . . . ?
C00H C00B C00K C008 -57.73(16) . . . . ?
C00H C00B C00K C009 178.33(11) . . . . ?
C00H C00B C00K C00I 60.69(15) . . . . ?
C00H C00G C00S C00V 1.37(19) . . . . ?
C00H C00P C00X C00V 1.0(2) . . . . ?
C00J C008 C00D N006 -0.11(13) . . . . ?
C00J C008 C00K C009 -46.71(15) . . . . ?
C00J C008 C00K C00B -170.24(10) . . . . ?
C00J C008 C00K C00I 71.49(14) . . . . ?
C00J C00L C00U C00Y -0.18(19) . . . . ?
C00J C00R C00Z C00Y -0.84(19) . . . . ?
C00K C008 C00D N006 179.47(10) . . . . ?
C00K C008 C00J C00L -179.16(11) . . . . ?
C00K C008 C00J C00R 2.5(2) . . . . ?
C00K C009 C00C N004 177.55(10) . . . . ?
C00K C00B C00F N005 176.99(10) . . . . ?
C00K C00B C00H C00G -176.05(11) . . . . ?
C00K C00B C00H C00P 5.1(2) . . . . ?
C00L N006 C00D C008 -0.25(14) . . . . ?
C00L C00J C00R C00Z 1.08(17) . . . . ?
C00L C00U C00Y C00Z 0.5(2) . . . . ?
C00M C00N C00O C00A 0.13(18) . . . . ?
C00Q N004 C00A C007 179.59(10) . . . . ?
C00Q N004 C00A C00O -0.42(19) . . . . ?
C00Q N004 C00C C009 -179.59(11) . . . . ?
C00R C00J C00L N006 178.12(10) . . . . ?
C00R C00J C00L C00U -0.59(18) . . . . ?
C00S C00G C00H C00B 179.61(11) . . . . ?
C00S C00G C00H C00P -1.33(18) . . . . ?
C00S C00V C00X C00P -0.9(2) . . . . ?
C00T N005 C00F C00B -174.70(11) . . . . ?
C00T N005 C00G C00H 174.73(11) . . . . ?
C00T N005 C00G C00S -5.3(2) . . . . ?
C00U C00Y C00Z C00R 0.1(2) . . . . ?
C00W N006 C00D C008 -172.34(12) . . . . ?
C00W N006 C00L C00J 172.57(11) . . . . ?
C00W N006 C00L C00U -8.8(2) . . . . ?

_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 2.061
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_20211011_xx1008
_database_code_depnum_ccdc_archive 'CCDC 2213382'
loop_
_audit_author_name
_audit_author_address
'Long Wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 F2 N3 O'
_chemical_formula_sum            'C26 H21 F2 N3 O'
_chemical_formula_weight         429.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.31770(10)
_cell_length_b                   11.85180(10)
_cell_length_c                   19.9301(2)
_cell_angle_alpha                96.9030(10)
_cell_angle_beta                 93.4250(10)
_cell_angle_gamma                106.0050(10)
_cell_volume                     2090.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38249
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5880
_cell_measurement_theta_min      2.2490
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52397
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.993
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -19.00   0.50    0.50    --    0.00 -21.00  86.00  138
  2  ω     32.00  77.00   0.50    0.50    --    0.00  21.00-107.00   90
  3  ω     15.00  59.00   0.50    0.50    --   94.60 -21.00  86.00   88
  4  ω    106.00 131.00   0.50    0.50    --   94.60  21.00-107.00   50
  5  ω     -8.00  17.00   0.50    0.50    --    0.00 -21.00  86.00   50
  6  ω    -29.00  30.00   0.50    0.50    --    0.00 -82.00-180.00  118
  7  ω      4.00  63.00   0.50    0.50    --   28.00  72.00 -33.65  118
  8  ω     76.00 103.00   0.50    0.50    --   28.00  72.00 -33.65   54
  9  ω    -42.00  55.00   0.50    0.50    --   36.00 -48.00-171.32  194
 10  ω     19.00  52.00   0.50    0.50    --   44.00  72.00  98.14   66
 11  ω     87.00 113.00   0.50    0.50    --   44.00  72.00  98.14   52
 12  ω     21.00  47.00   0.50    0.50    --   48.00  72.00  16.93   52
 13  ω     66.00  92.00   0.50    0.50    --   48.00  72.00  16.93   52
 14  ω     70.00  97.00   0.50    0.50    --   52.00  72.00-138.09   54
 15  ω     25.00  62.00   0.50    0.50    --   52.00  72.00-138.09   74
 16  ω     29.00  61.00   0.50    0.50    --   56.00  73.00 134.37   64
 17  ω    116.00 143.00   0.50    0.50    --   56.00  74.00 169.80   54
 18  ω     31.00  60.00   0.50    0.50    --   56.00  74.00 169.80   58
 19  ω     32.00  57.00   0.50    0.50    --   60.00  74.00 -77.28   50
 20  ω     36.00  74.00   0.50    0.50    --   64.00  75.00  16.28   76
 21  ω     36.00  73.00   0.50    0.50    --   64.00  75.00  77.29   74
 22  ω     45.00  76.00   0.50    0.50    --   72.00  74.00 -54.74   62
 23  ω     45.00  77.00   0.50    0.50    --   72.00  71.00 -88.93   64
 24  ω    104.00 161.00   0.50    0.50    --   72.00  75.00 146.01  114
 25  ω     44.00  79.00   0.50    0.50    --   72.00  75.00 146.01   70
 26  ω     45.00  80.00   0.50    0.50    --   72.00  73.00 -21.62   70
 27  ω     48.00  75.00   0.50    0.50    --   76.00  75.00 102.06   54
 28  ω     48.00  80.00   0.50    0.50    --   76.00  74.00  80.89   64
 29  ω     48.00  79.00   0.50    0.50    --   76.00  75.00 161.84   62
 30  ω     49.00  76.00   0.50    0.50    --   76.00  72.00-137.96   54
 31  ω    135.00 165.00   0.50    0.50    --   76.00  75.00-170.76   60
 32  ω     49.00  83.00   0.50    0.50    --   76.00  75.00-170.76   68
 33  ω     49.00  74.00   0.50    0.50    --   76.00  75.00  23.37   50
 34  ω    138.00 171.00   0.50    0.50    --   84.00  74.00 -37.74   66
 35  ω     58.00 135.00   0.50    0.50    --   84.00  74.00 -37.74  154
 36  ω      6.00 118.00   0.50    0.50    --   94.60 -61.00  90.00  224
 37  ω      5.00  31.00   0.50    0.50    --   94.60 -82.00 -30.00   52
 38  ω     55.00 124.00   0.50    0.50    --   94.60 -82.00-180.00  138
 39  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  242
 40  ω     67.00 116.00   0.50    0.50    --   94.60  75.00-112.96   98
 41  ω     72.00 167.00   0.50    0.50    --   94.60  55.00  27.83  190
 42  ω     81.00 175.00   0.50    0.50    --   94.60  45.00 -60.00  188
 43  ω     14.00  39.00   0.50    0.50    --   94.60 -82.00-180.00   50
 44  ω      6.00 105.00   0.50    0.50    --   94.60 -61.00 -30.00  198
 45  ω     73.00 116.00   0.50    0.50    --   94.60  61.00  90.00   86
 46  ω     72.00 162.00   0.50    0.50    --   94.60  61.00 -60.00  180
 47  ω     72.00 178.00   0.50    0.50    --   94.60  61.00   0.00  212
 48  ω     59.00 120.00   0.50    0.50    --   94.60 -77.00-150.00  122
 49  ω     32.00  57.00   0.50    0.50    --   94.60 -77.00-150.00   50
 50  ω    120.00 149.00   0.50    0.50    --   94.60  61.00  90.00   58
 51  ω     71.00 172.00   0.50    0.50    --   94.60  61.00-180.00  202
 52  ω     72.00 130.00   0.50    0.50    --   94.60  61.00 150.00  116
 53  ω    137.00 183.00   0.50    0.50    --   94.60  66.00  39.75   92
 54  ω     69.00 108.00   0.50    0.50    --   94.60  66.00  39.75   78
 55  ω    154.00 180.00   0.50    0.50    --   94.60  61.00-120.00   52
 56  ω     21.00 116.00   0.50    0.50    --   94.60 -82.00 -90.00  190
 57  ω     73.00 143.00   0.50    0.50    --   94.60  64.00 127.51  140
 58  ω    146.00 178.00   0.50    0.50    --   94.60  64.00 127.51   64
 59  ω     71.00 141.00   0.50    0.50    --   94.60  61.00-120.00  140
 60  ω     68.00 146.00   0.50    0.50    --   94.60  72.00-170.93  156
 61  ω     67.00 118.00   0.50    0.50    --   94.60 -82.00 -30.00  102
 62  ω     79.00 174.00   0.50    0.50    --   94.60  77.00  90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1637627000
_diffrn_orient_matrix_UB_12      -0.0735753000
_diffrn_orient_matrix_UB_13      -0.0217861000
_diffrn_orient_matrix_UB_21      -0.0479019000
_diffrn_orient_matrix_UB_22      0.1148961000
_diffrn_orient_matrix_UB_23      0.0039402000
_diffrn_orient_matrix_UB_31      0.0274941000
_diffrn_orient_matrix_UB_32      0.0071078000
_diffrn_orient_matrix_UB_33      -0.0750363000
_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                7882
_reflns_number_total             8275
_reflns_odcompleteness_completeness 99.65
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00259(16)
_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   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C00T(H00T), C00Z(H00Z), C017(H017), C01N(H01S)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00B,H00C), C011(H01B,H01E)
2.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N008(H008), N009(H009), N00A(H00A), N00B(H00D), N00C(H00E),
 C00M(H00M), C00R(H00R), C00S(H00S), C00W(H00W), C010(H010), C013(H013),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01F),
 C01C(H01C), C01D(H01D), C01E(H01G), C01F(H01H), C01G(H01I), C01H(H01K),
 C01I(H01M), C01J(H01J), C01K(H01N), C01L(H01L), C01M(H01Q), C01O(H01O),
 C01P(H01P), C01Q(H01T), C01R(H01R), C01S(H01U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 1.29756(10) 0.69916(8) 0.86348(5) 0.0422(2) Uani 1 1 d . . . . .
O002 O 1.18434(10) 0.85951(8) 0.99899(5) 0.0298(2) Uani 1 1 d . . . . .
F003 F 1.43949(10) 0.82970(12) 0.94314(5) 0.0638(3) Uani 1 1 d . . . . .
F004 F 1.31751(12) 0.30406(9) 0.62230(6) 0.0627(3) Uani 1 1 d . . . . .
F005 F 1.40055(12) 0.40412(12) 0.54149(5) 0.0750(4) Uani 1 1 d . . . . .
N006 N 1.08259(11) 0.67150(9) 0.94299(5) 0.0243(2) Uani 1 1 d . . . . .
H006 H 1.093027 0.621556 0.908493 0.029 Uiso 1 1 calc R U . . .
O007 O 1.10708(14) 0.35846(9) 0.48518(6) 0.0461(3) Uani 1 1 d . . . . .
N008 N 1.07157(12) 0.19998(9) 0.54257(5) 0.0261(2) Uani 1 1 d . . . . .
H008 H 1.110722 0.174389 0.576901 0.031 Uiso 1 1 calc R U . . .
N009 N 0.90785(12) 0.95859(9) 0.92667(5) 0.0261(2) Uani 1 1 d . . . . .
H009 H 0.920499 1.022971 0.956082 0.031 Uiso 1 1 calc R U . . .
N00A N 0.62909(12) 0.55244(10) 0.66576(6) 0.0283(2) Uani 1 1 d . . . . .
H00A H 0.629354 0.505458 0.628087 0.034 Uiso 1 1 calc R U . . .
N00B N 0.83778(12) 0.43148(9) 0.57601(5) 0.0264(2) Uani 1 1 d . . . . .
H00D H 0.821371 0.477102 0.546444 0.032 Uiso 1 1 calc R U . . .
N00C N 0.75681(12) 0.10146(10) 0.82943(6) 0.0282(2) Uani 1 1 d . . . . .
H00E H 0.788937 0.074473 0.864930 0.034 Uiso 1 1 calc R U . . .
C00D C 0.80873(13) 0.77216(11) 0.87274(6) 0.0220(2) Uani 1 1 d . . . . .
C00E C 0.99564(14) 0.94627(11) 0.87480(6) 0.0238(3) Uani 1 1 d . . . . .
C00F C 0.95284(14) 0.46245(11) 0.62731(6) 0.0233(2) Uani 1 1 d . . . . .
C00G C 0.66084(13) 0.62599(10) 0.77666(6) 0.0222(2) Uani 1 1 d . . . . .
C00H C 1.18271(13) 0.77875(11) 0.95449(6) 0.0231(2) Uani 1 1 d . . . . .
C00I C 0.93603(13) 0.82987(10) 0.83934(6) 0.0221(2) Uani 1 1 d . . . . .
C00J C 0.63266(13) 0.18970(10) 0.76218(6) 0.0228(2) Uani 1 1 d . . . . .
C00K C 0.93724(14) 0.36427(11) 0.66337(6) 0.0228(2) Uani 1 1 d . . . . .
C00L C 0.57669(14) 0.65050(11) 0.67023(6) 0.0252(3) Uani 1 1 d . . . . .
C00M C 0.75245(14) 0.31711(11) 0.57860(6) 0.0250(3) Uani 1 1 d . . . . .
H00M H 0.667281 0.275163 0.547903 0.030 Uiso 1 1 calc R U . . .
C00N C 0.78253(13) 0.55335(11) 0.87329(6) 0.0237(2) Uani 1 1 d . . . . .
H00B H 0.713893 0.473014 0.857926 0.028 Uiso 1 1 calc R U . . .
H00C H 0.875837 0.560143 0.850785 0.028 Uiso 1 1 calc R U . . .
C00O C 0.59413(13) 0.69933(10) 0.73948(6) 0.0220(2) Uani 1 1 d . . . . .
C00P C 0.80709(13) 0.27242(11) 0.63128(6) 0.0224(2) Uani 1 1 d . . . . .
C00Q C 0.64988(14) 0.16137(11) 0.82866(6) 0.0250(3) Uani 1 1 d . . . . .
C00R C 0.80562(14) 0.09041(11) 0.76584(7) 0.0266(3) Uani 1 1 d . . . . .
H00R H 0.878670 0.051480 0.753518 0.032 Uiso 1 1 calc R U . . .
C00S C 0.55125(13) 0.80273(11) 0.75748(7) 0.0246(3) Uani 1 1 d . . . . .
H00S H 0.562897 0.838049 0.803601 0.029 Uiso 1 1 calc R U . . .
C00T C 0.70780(13) 0.64751(11) 0.85201(6) 0.0222(2) Uani 1 1 d . . . . .
H00T H 0.615212 0.639833 0.876108 0.027 Uiso 1 1 calc R U . . .
C00U C 0.81904(13) 0.56935(11) 0.94919(6) 0.0229(2) Uani 1 1 d . . . . .
C00V C 0.96014(13) 0.63178(11) 0.98230(6) 0.0230(2) Uani 1 1 d . . . . .
C00W C 0.52726(14) 0.25003(11) 0.74743(7) 0.0259(3) Uani 1 1 d . . . . .
H00W H 0.512013 0.268896 0.703056 0.031 Uiso 1 1 calc R U . . .
C00X C 0.73391(13) 0.14348(10) 0.72299(6) 0.0231(2) Uani 1 1 d . . . . .
C00Y C 0.83026(14) 0.05401(11) 0.54269(6) 0.0249(3) Uani 1 1 d . . . . .
C00Z C 0.74778(13) 0.14783(11) 0.64833(6) 0.0230(2) Uani 1 1 d . . . . .
H00Z H 0.644050 0.114994 0.624800 0.028 Uiso 1 1 calc R U . . .
C010 C 1.00491(14) 0.79495(11) 0.78310(7) 0.0264(3) Uani 1 1 d . . . . .
H010 H 0.967357 0.717329 0.758512 0.032 Uiso 1 1 calc R U . . .
C011 C 0.84056(14) 0.06648(11) 0.61922(6) 0.0253(3) Uani 1 1 d . . . . .
H01B H 0.946833 0.100211 0.637829 0.030 Uiso 1 1 calc R U . . .
H01E H 0.802933 -0.012783 0.633447 0.030 Uiso 1 1 calc R U . . .
C012 C 1.14365(15) 0.30819(11) 0.52996(7) 0.0271(3) Uani 1 1 d . . . . .
C013 C 0.79660(14) 0.85332(11) 0.92502(6) 0.0247(3) Uani 1 1 d . . . . .
H013 H 0.722065 0.839406 0.955968 0.030 Uiso 1 1 calc R U . . .
C014 C 0.93798(14) 0.12155(11) 0.50631(7) 0.0250(3) Uani 1 1 d . . . . .
C015 C 0.68102(14) 0.53957(11) 0.72962(6) 0.0256(3) Uani 1 1 d . . . . .
H015 H 0.724677 0.479150 0.739549 0.031 Uiso 1 1 calc R U . . .
C016 C 1.16996(15) 0.57450(11) 0.69919(7) 0.0278(3) Uani 1 1 d . . . . .
H016 H 1.249282 0.645344 0.712508 0.033 Uiso 1 1 calc R U . . .
C017 C 1.30546(14) 0.79951(12) 0.90598(7) 0.0286(3) Uani 1 1 d . . . . .
H017 H 1.298232 0.864282 0.879262 0.034 Uiso 1 1 calc R U . . .
C018 C 0.49193(14) 0.85249(11) 0.70730(7) 0.0283(3) Uani 1 1 d . . . . .
H018 H 0.463364 0.922720 0.719267 0.034 Uiso 1 1 calc R U . . .
C019 C 0.70537(14) 0.52437(11) 0.98994(7) 0.0268(3) Uani 1 1 d . . . . .
H019 H 0.609217 0.479149 0.968859 0.032 Uiso 1 1 calc R U . . .
C01A C 0.98572(15) 0.65166(11) 1.05275(7) 0.0274(3) Uani 1 1 d . . . . .
H01A H 1.082626 0.694167 1.074150 0.033 Uiso 1 1 calc R U . . .
C01B C 1.04374(15) 0.37367(11) 0.71817(7) 0.0274(3) Uani 1 1 d . . . . .
H01F H 1.037261 0.309225 0.743070 0.033 Uiso 1 1 calc R U . . .
C01C C 0.47312(15) 0.80108(12) 0.63895(7) 0.0308(3) Uani 1 1 d . . . . .
H01C H 0.430391 0.836339 0.605577 0.037 Uiso 1 1 calc R U . . .
C01D C 1.12035(15) 1.02753(11) 0.85532(7) 0.0294(3) Uani 1 1 d . . . . .
H01D H 1.158834 1.105348 0.879563 0.035 Uiso 1 1 calc R U . . .
C01E C 0.92005(16) 0.10809(12) 0.43566(7) 0.0296(3) Uani 1 1 d . . . . .
H01G H 0.994320 0.154292 0.411596 0.036 Uiso 1 1 calc R U . . .
C01F C 0.44570(14) 0.28168(11) 0.79871(7) 0.0295(3) Uani 1 1 d . . . . .
H01H H 0.374774 0.323289 0.789273 0.035 Uiso 1 1 calc R U . . .
C01G C 0.56734(15) 0.19239(12) 0.88037(7) 0.0294(3) Uani 1 1 d . . . . .
H01I H 0.580231 0.172474 0.924665 0.035 Uiso 1 1 calc R U . . .
C01H C 1.15830(15) 0.47808(12) 0.73542(7) 0.0294(3) Uani 1 1 d . . . . .
H01K H 1.230567 0.484776 0.772488 0.035 Uiso 1 1 calc R U . . .
C01I C 0.46599(15) 0.25336(12) 0.86433(7) 0.0305(3) Uani 1 1 d . . . . .
H01M H 0.408813 0.276610 0.898491 0.037 Uiso 1 1 calc R U . . .
C01J C 0.72939(15) 0.54403(12) 1.06008(7) 0.0299(3) Uani 1 1 d . . . . .
H01J H 0.650187 0.512945 1.086575 0.036 Uiso 1 1 calc R U . . .
C01K C 1.06811(15) 0.56795(11) 0.64463(7) 0.0267(3) Uani 1 1 d . . . . .
H01N H 1.076162 0.632702 0.619841 0.032 Uiso 1 1 calc R U . . .
C01L C 0.86957(16) 0.60934(12) 1.09166(7) 0.0309(3) Uani 1 1 d . . . . .
H01L H 0.885767 0.624940 1.139808 0.037 Uiso 1 1 calc R U . . .
C01M C 0.70385(15) -0.02651(12) 0.50570(7) 0.0309(3) Uani 1 1 d . . . . .
H01Q H 0.629034 -0.073187 0.529307 0.037 Uiso 1 1 calc R U . . .
C01N C 1.28321(15) 0.37388(12) 0.57820(7) 0.0298(3) Uani 1 1 d . . . . .
H01S H 1.267672 0.446708 0.603916 0.036 Uiso 1 1 calc R U . . .
C01O C 0.51570(15) 0.69998(13) 0.61934(7) 0.0307(3) Uani 1 1 d . . . . .
H01O H 0.503936 0.665507 0.573052 0.037 Uiso 1 1 calc R U . . .
C01P C 1.12842(15) 0.87517(12) 0.76390(7) 0.0312(3) Uani 1 1 d . . . . .
H01P H 1.175710 0.851909 0.725828 0.037 Uiso 1 1 calc R U . . .
C01Q C 0.79309(17) 0.02683(13) 0.40057(7) 0.0340(3) Uani 1 1 d . . . . .
H01T H 0.780607 0.017161 0.352368 0.041 Uiso 1 1 calc R U . . .
C01R C 1.18546(15) 0.99053(12) 0.79960(7) 0.0321(3) Uani 1 1 d . . . . .
H01R H 1.270225 1.043858 0.785111 0.039 Uiso 1 1 calc R U . . .
C01S C 0.68482(16) -0.04005(13) 0.43561(7) 0.0346(3) Uani 1 1 d . . . . .
H01U H 0.597559 -0.095160 0.411573 0.042 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
F001 C017 1.3562(16) . ?
O002 C00H 1.2203(15) . ?
F003 C017 1.3474(16) . ?
F004 C01N 1.3589(17) . ?
F005 C01N 1.3423(16) . ?
N006 H006 0.8800 . ?
N006 C00H 1.3376(16) . ?
N006 C00V 1.4271(16) . ?
O007 C012 1.2130(16) . ?
N008 H008 0.8800 . ?
N008 C012 1.3348(17) . ?
N008 C014 1.4243(16) . ?
N009 H009 0.8800 . ?
N009 C00E 1.3747(17) . ?
N009 C013 1.3802(17) . ?
N00A H00A 0.8800 . ?
N00A C00L 1.3748(17) . ?
N00A C015 1.3752(17) . ?
N00B H00D 0.8800 . ?
N00B C00F 1.3752(16) . ?
N00B C00M 1.3782(16) . ?
N00C H00E 0.8800 . ?
N00C C00Q 1.3740(17) . ?
N00C C00R 1.3755(17) . ?
C00D C00I 1.4403(17) . ?
C00D C00T 1.5094(16) . ?
C00D C013 1.3626(17) . ?
C00E C00I 1.4168(17) . ?
C00E C01D 1.3983(18) . ?
C00F C00K 1.4185(17) . ?
C00F C01K 1.3955(18) . ?
C00G C00O 1.4451(17) . ?
C00G C00T 1.5098(17) . ?
C00G C015 1.3637(18) . ?
C00H C017 1.5288(17) . ?
C00I C010 1.4001(18) . ?
C00J C00Q 1.4162(17) . ?
C00J C00W 1.4019(17) . ?
C00J C00X 1.4390(17) . ?
C00K C00P 1.4411(17) . ?
C00K C01B 1.4036(18) . ?
C00L C00O 1.4126(17) . ?
C00L C01O 1.3977(18) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.3641(17) . ?
C00N H00B 0.9900 . ?
C00N H00C 0.9900 . ?
C00N C00T 1.5547(17) . ?
C00N C00U 1.5079(17) . ?
C00O C00S 1.4041(17) . ?
C00P C00Z 1.5147(17) . ?
C00Q C01G 1.3958(19) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.3653(17) . ?
C00S H00S 0.9500 . ?
C00S C018 1.3816(18) . ?
C00T H00T 1.0000 . ?
C00U C00V 1.3980(17) . ?
C00U C019 1.4003(18) . ?
C00V C01A 1.3904(18) . ?
C00W H00W 0.9500 . ?
C00W C01F 1.3858(19) . ?
C00X C00Z 1.5070(17) . ?
C00Y C011 1.5093(18) . ?
C00Y C014 1.3991(18) . ?
C00Y C01M 1.3960(18) . ?
C00Z H00Z 1.0000 . ?
C00Z C011 1.5487(17) . ?
C010 H010 0.9500 . ?
C010 C01P 1.3826(18) . ?
C011 H01B 0.9900 . ?
C011 H01E 0.9900 . ?
C012 C01N 1.5277(19) . ?
C013 H013 0.9500 . ?
C014 C01E 1.3926(18) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01H 1.4065(19) . ?
C016 C01K 1.3801(19) . ?
C017 H017 1.0000 . ?
C018 H018 0.9500 . ?
C018 C01C 1.404(2) . ?
C019 H019 0.9500 . ?
C019 C01J 1.3836(19) . ?
C01A H01A 0.9500 . ?
C01A C01L 1.3851(19) . ?
C01B H01F 0.9500 . ?
C01B C01H 1.3836(18) . ?
C01C H01C 0.9500 . ?
C01C C01O 1.384(2) . ?
C01D H01D 0.9500 . ?
C01D C01R 1.380(2) . ?
C01E H01G 0.9500 . ?
C01E C01Q 1.388(2) . ?
C01F H01H 0.9500 . ?
C01F C01I 1.403(2) . ?
C01G H01I 0.9500 . ?
C01G C01I 1.383(2) . ?
C01H H01K 0.9500 . ?
C01I H01M 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01L 1.389(2) . ?
C01K H01N 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01Q 0.9500 . ?
C01M C01S 1.382(2) . ?
C01N H01S 1.0000 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01R 1.4065(19) . ?
C01Q H01T 0.9500 . ?
C01Q C01S 1.382(2) . ?
C01R H01R 0.9500 . ?
C01S H01U 0.9500 . ?

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
C00H N006 H006 117.5 . . ?
C00H N006 C00V 125.08(10) . . ?
C00V N006 H006 117.5 . . ?
C012 N008 H008 116.6 . . ?
C012 N008 C014 126.87(11) . . ?
C014 N008 H008 116.6 . . ?
C00E N009 H009 125.6 . . ?
C00E N009 C013 108.75(10) . . ?
C013 N009 H009 125.6 . . ?
C00L N00A H00A 125.5 . . ?
C00L N00A C015 109.06(11) . . ?
C015 N00A H00A 125.5 . . ?
C00F N00B H00D 125.7 . . ?
C00F N00B C00M 108.66(10) . . ?
C00M N00B H00D 125.7 . . ?
C00Q N00C H00E 125.4 . . ?
C00Q N00C C00R 109.11(10) . . ?
C00R N00C H00E 125.4 . . ?
C00I C00D C00T 126.16(11) . . ?
C013 C00D C00I 106.28(11) . . ?
C013 C00D C00T 127.55(11) . . ?
N009 C00E C00I 107.42(11) . . ?
N009 C00E C01D 130.34(12) . . ?
C01D C00E C00I 122.23(12) . . ?
N00B C00F C00K 107.44(11) . . ?
N00B C00F C01K 129.80(12) . . ?
C01K C00F C00K 122.76(12) . . ?
C00O C00G C00T 126.02(11) . . ?
C015 C00G C00O 106.30(11) . . ?
C015 C00G C00T 127.56(11) . . ?
O002 C00H N006 126.51(12) . . ?
O002 C00H C017 118.22(11) . . ?
N006 C00H C017 115.27(11) . . ?
C00E C00I C00D 107.11(11) . . ?
C010 C00I C00D 134.07(11) . . ?
C010 C00I C00E 118.82(11) . . ?
C00Q C00J C00X 107.11(11) . . ?
C00W C00J C00Q 118.75(12) . . ?
C00W C00J C00X 134.13(12) . . ?
C00F C00K C00P 107.12(11) . . ?
C01B C00K C00F 118.30(11) . . ?
C01B C00K C00P 134.58(12) . . ?
N00A C00L C00O 107.45(11) . . ?
N00A C00L C01O 130.13(12) . . ?
C01O C00L C00O 122.42(12) . . ?
N00B C00M H00M 124.7 . . ?
C00P C00M N00B 110.68(11) . . ?
C00P C00M H00M 124.7 . . ?
H00B C00N H00C 108.0 . . ?
C00T C00N H00B 109.3 . . ?
C00T C00N H00C 109.3 . . ?
C00U C00N H00B 109.3 . . ?
C00U C00N H00C 109.3 . . ?
C00U C00N C00T 111.44(10) . . ?
C00L C00O C00G 106.93(11) . . ?
C00S C00O C00G 134.44(12) . . ?
C00S C00O C00L 118.60(11) . . ?
C00K C00P C00Z 127.71(11) . . ?
C00M C00P C00K 106.08(11) . . ?
C00M C00P C00Z 126.06(11) . . ?
N00C C00Q C00J 107.25(11) . . ?
N00C C00Q C01G 130.15(12) . . ?
C01G C00Q C00J 122.61(12) . . ?
N00C C00R H00R 124.9 . . ?
C00X C00R N00C 110.19(11) . . ?
C00X C00R H00R 124.9 . . ?
C00O C00S H00S 120.4 . . ?
C018 C00S C00O 119.20(12) . . ?
C018 C00S H00S 120.4 . . ?
C00D C00T C00G 110.28(10) . . ?
C00D C00T C00N 111.86(10) . . ?
C00D C00T H00T 107.7 . . ?
C00G C00T C00N 111.43(10) . . ?
C00G C00T H00T 107.7 . . ?
C00N C00T H00T 107.7 . . ?
C00V C00U C00N 123.58(11) . . ?
C00V C00U C019 117.16(11) . . ?
C019 C00U C00N 119.20(11) . . ?
C00U C00V N006 119.31(11) . . ?
C01A C00V N006 119.08(11) . . ?
C01A C00V C00U 121.55(12) . . ?
C00J C00W H00W 120.6 . . ?
C01F C00W C00J 118.86(12) . . ?
C01F C00W H00W 120.6 . . ?
C00J C00X C00Z 125.48(11) . . ?
C00R C00X C00J 106.33(11) . . ?
C00R C00X C00Z 128.08(11) . . ?
C014 C00Y C011 123.80(11) . . ?
C01M C00Y C011 118.51(12) . . ?
C01M C00Y C014 117.65(12) . . ?
C00P C00Z H00Z 106.6 . . ?
C00P C00Z C011 111.34(10) . . ?
C00X C00Z C00P 113.51(10) . . ?
C00X C00Z H00Z 106.6 . . ?
C00X C00Z C011 111.61(10) . . ?
C011 C00Z H00Z 106.6 . . ?
C00I C010 H010 120.5 . . ?
C01P C010 C00I 118.98(12) . . ?
C01P C010 H010 120.5 . . ?
C00Y C011 C00Z 111.13(10) . . ?
C00Y C011 H01B 109.4 . . ?
C00Y C011 H01E 109.4 . . ?
C00Z C011 H01B 109.4 . . ?
C00Z C011 H01E 109.4 . . ?
H01B C011 H01E 108.0 . . ?
O007 C012 N008 126.18(13) . . ?
O007 C012 C01N 118.15(12) . . ?
N008 C012 C01N 115.65(11) . . ?
N009 C013 H013 124.8 . . ?
C00D C013 N009 110.44(11) . . ?
C00D C013 H013 124.8 . . ?
C00Y C014 N008 118.79(11) . . ?
C01E C014 N008 120.04(12) . . ?
C01E C014 C00Y 121.07(12) . . ?
N00A C015 H015 124.9 . . ?
C00G C015 N00A 110.25(11) . . ?
C00G C015 H015 124.9 . . ?
C01H C016 H016 119.4 . . ?
C01K C016 H016 119.4 . . ?
C01K C016 C01H 121.12(12) . . ?
F001 C017 C00H 111.58(11) . . ?
F001 C017 H017 110.1 . . ?
F003 C017 F001 106.50(11) . . ?
F003 C017 C00H 108.22(11) . . ?
F003 C017 H017 110.1 . . ?
C00H C017 H017 110.1 . . ?
C00S C018 H018 119.4 . . ?
C00S C018 C01C 121.15(12) . . ?
C01C C018 H018 119.4 . . ?
C00U C019 H019 119.1 . . ?
C01J C019 C00U 121.75(12) . . ?
C01J C019 H019 119.1 . . ?
C00V C01A H01A 120.1 . . ?
C01L C01A C00V 119.84(12) . . ?
C01L C01A H01A 120.1 . . ?
C00K C01B H01F 120.5 . . ?
C01H C01B C00K 119.09(12) . . ?
C01H C01B H01F 120.5 . . ?
C018 C01C H01C 119.4 . . ?
C01O C01C C018 121.17(12) . . ?
C01O C01C H01C 119.4 . . ?
C00E C01D H01D 121.2 . . ?
C01R C01D C00E 117.55(12) . . ?
C01R C01D H01D 121.2 . . ?
C014 C01E H01G 120.2 . . ?
C01Q C01E C014 119.66(13) . . ?
C01Q C01E H01G 120.2 . . ?
C00W C01F H01H 119.4 . . ?
C00W C01F C01I 121.19(12) . . ?
C01I C01F H01H 119.4 . . ?
C00Q C01G H01I 121.4 . . ?
C01I C01G C00Q 117.11(12) . . ?
C01I C01G H01I 121.4 . . ?
C016 C01H H01K 119.3 . . ?
C01B C01H C016 121.35(12) . . ?
C01B C01H H01K 119.3 . . ?
C01F C01I H01M 119.3 . . ?
C01G C01I C01F 121.48(13) . . ?
C01G C01I H01M 119.3 . . ?
C019 C01J H01J 120.1 . . ?
C019 C01J C01L 119.82(12) . . ?
C01L C01J H01J 120.1 . . ?
C00F C01K H01N 121.3 . . ?
C016 C01K C00F 117.37(12) . . ?
C016 C01K H01N 121.3 . . ?
C01A C01L C01J 119.81(12) . . ?
C01A C01L H01L 120.1 . . ?
C01J C01L H01L 120.1 . . ?
C00Y C01M H01Q 119.2 . . ?
C01S C01M C00Y 121.66(13) . . ?
C01S C01M H01Q 119.2 . . ?
F004 C01N C012 111.80(11) . . ?
F004 C01N H01S 109.9 . . ?
F005 C01N F004 106.78(13) . . ?
F005 C01N C012 108.64(11) . . ?
F005 C01N H01S 109.9 . . ?
C012 C01N H01S 109.9 . . ?
C00L C01O H01O 121.3 . . ?
C01C C01O C00L 117.44(12) . . ?
C01C C01O H01O 121.3 . . ?
C010 C01P H01P 119.3 . . ?
C010 C01P C01R 121.32(13) . . ?
C01R C01P H01P 119.3 . . ?
C01E C01Q H01T 119.9 . . ?
C01S C01Q C01E 120.15(13) . . ?
C01S C01Q H01T 119.9 . . ?
C01D C01R C01P 121.09(12) . . ?
C01D C01R H01R 119.5 . . ?
C01P C01R H01R 119.5 . . ?
C01M C01S H01U 120.1 . . ?
C01Q C01S C01M 119.80(13) . . ?
C01Q C01S H01U 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
O002 C00H C017 F001 174.33(11) . . . . ?
O002 C00H C017 F003 57.47(16) . . . . ?
N006 C00H C017 F001 -5.91(16) . . . . ?
N006 C00H C017 F003 -122.78(13) . . . . ?
N006 C00V C01A C01L -177.30(12) . . . . ?
O007 C012 C01N F004 -175.24(13) . . . . ?
O007 C012 C01N F005 -57.66(17) . . . . ?
N008 C012 C01N F004 5.99(17) . . . . ?
N008 C012 C01N F005 123.57(14) . . . . ?
N008 C014 C01E C01Q 176.59(11) . . . . ?
N009 C00E C00I C00D -0.51(13) . . . . ?
N009 C00E C00I C010 179.29(11) . . . . ?
N009 C00E C01D C01R -178.87(13) . . . . ?
N00A C00L C00O C00G 0.37(13) . . . . ?
N00A C00L C00O C00S 178.71(10) . . . . ?
N00A C00L C01O C01C -179.41(13) . . . . ?
N00B C00F C00K C00P 0.03(13) . . . . ?
N00B C00F C00K C01B 179.15(11) . . . . ?
N00B C00F C01K C016 -179.77(12) . . . . ?
N00B C00M C00P C00K -1.00(14) . . . . ?
N00B C00M C00P C00Z -176.90(11) . . . . ?
N00C C00Q C01G C01I -179.90(12) . . . . ?
N00C C00R C00X C00J -0.57(14) . . . . ?
N00C C00R C00X C00Z -177.03(11) . . . . ?
C00D C00I C010 C01P 179.55(13) . . . . ?
C00E N009 C013 C00D -0.45(14) . . . . ?
C00E C00I C010 C01P -0.18(18) . . . . ?
C00E C01D C01R C01P -0.1(2) . . . . ?
C00F N00B C00M C00P 1.05(14) . . . . ?
C00F C00K C00P C00M 0.59(13) . . . . ?
C00F C00K C00P C00Z 176.40(11) . . . . ?
C00F C00K C01B C01H 0.73(18) . . . . ?
C00G C00O C00S C018 178.56(12) . . . . ?
C00H N006 C00V C00U 136.34(13) . . . . ?
C00H N006 C00V C01A -46.45(17) . . . . ?
C00I C00D C00T C00G -47.67(16) . . . . ?
C00I C00D C00T C00N 76.93(15) . . . . ?
C00I C00D C013 N009 0.12(14) . . . . ?
C00I C00E C01D C01R -0.17(19) . . . . ?
C00I C010 C01P C01R -0.1(2) . . . . ?
C00J C00Q C01G C01I -0.14(18) . . . . ?
C00J C00W C01F C01I -0.63(19) . . . . ?
C00J C00X C00Z C00P 65.83(15) . . . . ?
C00J C00X C00Z C011 -167.36(11) . . . . ?
C00K C00F C01K C016 0.23(18) . . . . ?
C00K C00P C00Z C00X 49.12(17) . . . . ?
C00K C00P C00Z C011 -77.84(15) . . . . ?
C00K C01B C01H C016 0.0(2) . . . . ?
C00L N00A C015 C00G 1.36(14) . . . . ?
C00L C00O C00S C018 0.78(17) . . . . ?
C00M N00B C00F C00K -0.64(14) . . . . ?
C00M N00B C00F C01K 179.36(13) . . . . ?
C00M C00P C00Z C00X -135.87(13) . . . . ?
C00M C00P C00Z C011 97.18(14) . . . . ?
C00N C00U C00V N006 -7.63(18) . . . . ?
C00N C00U C00V C01A 175.23(11) . . . . ?
C00N C00U C019 C01J -175.08(12) . . . . ?
C00O C00G C00T C00D -52.34(15) . . . . ?
C00O C00G C00T C00N -177.19(11) . . . . ?
C00O C00G C015 N00A -1.09(14) . . . . ?
C00O C00L C01O C01C 0.60(19) . . . . ?
C00O C00S C018 C01C 0.38(18) . . . . ?
C00P C00K C01B C01H 179.55(13) . . . . ?
C00P C00Z C011 C00Y -62.37(13) . . . . ?
C00Q N00C C00R C00X 0.75(15) . . . . ?
C00Q C00J C00W C01F 1.16(17) . . . . ?
C00Q C00J C00X C00R 0.20(13) . . . . ?
C00Q C00J C00X C00Z 176.77(11) . . . . ?
C00Q C01G C01I C01F 0.71(19) . . . . ?
C00R N00C C00Q C00J -0.60(14) . . . . ?
C00R N00C C00Q C01G 179.18(13) . . . . ?
C00R C00X C00Z C00P -118.35(14) . . . . ?
C00R C00X C00Z C011 8.46(18) . . . . ?
C00S C018 C01C C01O -1.1(2) . . . . ?
C00T C00D C00I C00E 178.79(11) . . . . ?
C00T C00D C00I C010 -1.0(2) . . . . ?
C00T C00D C013 N009 -178.40(11) . . . . ?
C00T C00G C00O C00L 176.62(11) . . . . ?
C00T C00G C00O C00S -1.3(2) . . . . ?
C00T C00G C015 N00A -177.20(11) . . . . ?
C00T C00N C00U C00V -96.23(13) . . . . ?
C00T C00N C00U C019 80.87(14) . . . . ?
C00U C00N C00T C00D 60.25(13) . . . . ?
C00U C00N C00T C00G -175.78(10) . . . . ?
C00U C00V C01A C01L -0.15(19) . . . . ?
C00U C019 C01J C01L -0.4(2) . . . . ?
C00V N006 C00H O002 -1.3(2) . . . . ?
C00V N006 C00H C017 178.97(11) . . . . ?
C00V C00U C019 C01J 2.20(18) . . . . ?
C00V C01A C01L C01J 2.0(2) . . . . ?
C00W C00J C00Q N00C 179.01(11) . . . . ?
C00W C00J C00Q C01G -0.79(18) . . . . ?
C00W C00J C00X C00R -178.29(13) . . . . ?
C00W C00J C00X C00Z -1.7(2) . . . . ?
C00W C01F C01I C01G -0.3(2) . . . . ?
C00X C00J C00Q N00C 0.25(13) . . . . ?
C00X C00J C00Q C01G -179.56(11) . . . . ?
C00X C00J C00W C01F 179.52(13) . . . . ?
C00X C00Z C011 C00Y 169.66(10) . . . . ?
C00Y C014 C01E C01Q 0.29(19) . . . . ?
C00Y C01M C01S C01Q 0.3(2) . . . . ?
C010 C01P C01R C01D 0.3(2) . . . . ?
C011 C00Y C014 N008 5.40(18) . . . . ?
C011 C00Y C014 C01E -178.25(11) . . . . ?
C011 C00Y C01M C01S 178.07(12) . . . . ?
C012 N008 C014 C00Y -141.19(13) . . . . ?
C012 N008 C014 C01E 42.42(19) . . . . ?
C013 N009 C00E C00I 0.59(13) . . . . ?
C013 N009 C00E C01D 179.44(13) . . . . ?
C013 C00D C00I C00E 0.24(13) . . . . ?
C013 C00D C00I C010 -179.52(14) . . . . ?
C013 C00D C00T C00G 130.57(13) . . . . ?
C013 C00D C00T C00N -104.82(14) . . . . ?
C014 N008 C012 O007 0.1(2) . . . . ?
C014 N008 C012 C01N 178.77(11) . . . . ?
C014 C00Y C011 C00Z 96.91(14) . . . . ?
C014 C00Y C01M C01S 0.19(19) . . . . ?
C014 C01E C01Q C01S 0.2(2) . . . . ?
C015 N00A C00L C00O -1.04(14) . . . . ?
C015 N00A C00L C01O 178.97(13) . . . . ?
C015 C00G C00O C00L 0.43(13) . . . . ?
C015 C00G C00O C00S -177.52(13) . . . . ?
C015 C00G C00T C00D 123.04(13) . . . . ?
C015 C00G C00T C00N -1.81(17) . . . . ?
C018 C01C C01O C00L 0.61(19) . . . . ?
C019 C00U C00V N006 175.21(11) . . . . ?
C019 C00U C00V C01A -1.92(18) . . . . ?
C019 C01J C01L C01A -1.8(2) . . . . ?
C01B C00K C00P C00M -178.32(14) . . . . ?
C01B C00K C00P C00Z -2.5(2) . . . . ?
C01D C00E C00I C00D -179.47(11) . . . . ?
C01D C00E C00I C010 0.33(18) . . . . ?
C01E C01Q C01S C01M -0.5(2) . . . . ?
C01H C016 C01K C00F 0.51(19) . . . . ?
C01K C00F C00K C00P -179.97(11) . . . . ?
C01K C00F C00K C01B -0.85(18) . . . . ?
C01K C016 C01H C01B -0.6(2) . . . . ?
C01M C00Y C011 C00Z -80.82(14) . . . . ?
C01M C00Y C014 N008 -176.84(11) . . . . ?
C01M C00Y C014 C01E -0.49(18) . . . . ?
C01O C00L C00O C00G -179.64(11) . . . . ?
C01O C00L C00O C00S -1.30(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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.855
