# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_20230913-dtpa2f
_audit_block_doi                 10.5517/ccdc.csd.cc2k4ly8
_database_code_depnum_ccdc_archive 'CCDC 2357920'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4SC05544F 2024
loop_
_audit_author_name
_audit_author_address
'Xi yang'
;Fuzhou University
China
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C42 H30 F2 N2)'
_chemical_formula_sum            'C21 H15 F N'
_chemical_formula_weight         300.34
_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 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.0731(4)
_cell_length_b                   12.6282(6)
_cell_length_c                   12.9970(6)
_cell_angle_alpha                100.540(4)
_cell_angle_beta                 105.121(4)
_cell_angle_gamma                91.458(4)
_cell_volume                     1564.44(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.2510
_cell_measurement_theta_min      1.8280
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95683
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  93.00   0.50    2.00    --    5.00  38.00 -18.00   60
  2  ω    -59.00 -33.00   0.50    2.00    --   -9.80  38.00 -18.00   52
  3  ω    -84.00  23.00   0.50    2.00    --   -9.80  55.00  90.00  214
  4  ω    -86.00 -60.00   0.50    2.00    --   -9.80  55.00 -90.00   52
  5  ω     32.00  80.00   0.50    2.00    --   -9.80  55.00 -90.00   96
  6  ω    -98.00 -61.00   0.50    2.00    --   -9.80  55.00  30.00   74
  7  ω    -47.00  60.00   0.50    2.00    --   -9.80  55.00  30.00  214
  8  ω    -99.00  80.00   0.50    2.00    --   -9.80  55.00 120.00  358
  9  ω     -7.00  18.00   0.50    2.00    --   -9.80  38.00 -18.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0630654000
_diffrn_orient_matrix_UB_12      0.0107055000
_diffrn_orient_matrix_UB_13      -0.0347833000
_diffrn_orient_matrix_UB_21      -0.0155076000
_diffrn_orient_matrix_UB_22      0.0336466000
_diffrn_orient_matrix_UB_23      0.0447160000
_diffrn_orient_matrix_UB_31      0.0336817000
_diffrn_orient_matrix_UB_32      0.0451319000
_diffrn_orient_matrix_UB_33      -0.0107072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4413
_reflns_number_total             7329
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.028
_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)+(0.0506P)²+0.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H006(0.053) H009(0.053) H00E(0.054) H00H(0.058) H00J(0.059)
 H00L(0.061) H00N(0.061) H00O(0.064) H00P(0.057) H00Q(0.063) H00R(0.068)
 H00S(0.065) H00T(0.067) H00U(0.068) H00V(0.064) H00W(0.073) H00X(0.069)
 H00Y(0.073) H00Z(0.073) H010(0.075) H011(0.079) H012(0.082) H013(0.08)
 H014(0.08) H015(0.087) H016(0.081) H017(0.094) H018(0.09) H019(0.094)
 H01A(0.098)
 Fixed X: H006(-0.228865) H009(0.202992) H00E(0.286451) H00H(0.004148)
 H00J(0.570621) H00L(-0.004786) H00N(0.312831) H00O(0.085509) H00P(0.390908)
 H00Q(0.677566) H00R(0.835537) H00S(0.541283) H00T(-0.015666) H00U(0.327105)
 H00V(0.122298) H00W(0.70704) H00X(0.301176) H00Y(0.177674) H00Z(0.447222)
 H010(0.479108) H011(0.935858) H012(-0.053996) H013(0.99936) H014(-0.150486)
 H015(0.542948) H016(0.671612) H017(0.548436) H018(0.434308) H019(0.692093)
 H01A(0.72428)
 Fixed Y: H006(1.019388) H009(0.840456) H00E(0.678203) H00H(0.329179)
 H00J(0.691332) H00L(0.700348) H00N(0.303646) H00O(0.539558) H00P(0.559143)
 H00Q(1.096867) H00R(0.928215) H00S(0.853254) H00T(0.447687) H00U(0.373907)
 H00V(0.784523) H00W(0.844442) H00X(0.917558) H00Y(0.144222) H00Z(0.916722)
 H010(0.59706) H011(0.88282) H012(0.136633) H013(0.925877) H014(0.289061)
 H015(0.368942) H016(1.242468) H017(1.228959) H018(1.06762) H019(0.595957)
 H01A(0.48268)
 Fixed Z: H006(0.993516) H009(0.834868) H00E(0.779731) H00H(0.403045)
 H00J(0.628344) H00L(1.003152) H00N(0.874258) H00O(0.954767) H00P(0.568741)
 H00Q(0.691329) H00R(0.732216) H00S(0.450734) H00T(0.733568) H00U(0.67152)
 H00V(0.537624) H00W(0.357451) H00X(0.593075) H00Y(0.83658) H00Z(0.813551)
 H010(0.941762) H011(0.450154) H012(0.751554) H013(0.637369) H014(0.701272)
 H015(0.642831) H016(0.8235) H017(0.947943) H018(0.940551) H019(0.907596)
 H01A(0.757454)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.18983(8) 0.82927(7) 0.92270(9) 0.0662(3) Uani 1 1 d . . . . .
F002 F 0.22141(9) 0.44011(7) 0.42883(9) 0.0731(3) Uani 1 1 d . . . . .
N003 N 0.24729(12) 0.49038(9) 0.82908(11) 0.0524(3) Uani 1 1 d . . . . .
N004 N 0.56671(12) 0.89977(10) 0.65734(11) 0.0537(3) Uani 1 1 d . . . . .
C005 C 0.04307(14) 0.89628(10) 0.96374(11) 0.0395(3) Uani 1 1 d . . . . .
C006 C -0.13615(14) 1.01291(11) 0.99682(12) 0.0442(4) Uani 1 1 d . . . . .
H006 H -0.228865 1.019388 0.993516 0.053 Uiso 1 1 calc R . . . .
C007 C -0.09216(14) 0.91364(11) 0.96270(12) 0.0428(3) Uani 1 1 d . . . . .
C008 C 0.11726(14) 0.57624(11) 0.52445(12) 0.0428(3) Uani 1 1 d . . . . .
C009 C 0.17792(14) 0.77966(11) 0.85853(12) 0.0438(3) Uani 1 1 d . . . . .
H009 H 0.202992 0.840456 0.834868 0.053 Uiso 1 1 calc R . . . .
C00A C 0.09053(13) 0.78914(10) 0.92536(11) 0.0402(3) Uani 1 1 d . . . . .
C00B C 0.67054(14) 0.89389(11) 0.60115(12) 0.0453(4) Uani 1 1 d . . . . .
C00C C 0.19548(14) 0.59087(11) 0.86149(12) 0.0446(4) Uani 1 1 d . . . . .
C00D C 0.16291(15) 0.39279(11) 0.80796(12) 0.0440(4) Uani 1 1 d . . . . .
C00E C 0.22917(14) 0.68231(11) 0.82582(12) 0.0454(4) Uani 1 1 d . . . . .
H00E H 0.286451 0.678203 0.779731 0.054 Uiso 1 1 calc R . . . .
C00F C 0.23721(14) 0.65829(11) 0.55027(11) 0.0407(3) Uani 1 1 d . . . . .
C00G C 0.37957(15) 0.48719(11) 0.80950(13) 0.0473(4) Uani 1 1 d . . . . .
C00H C 0.00088(15) 0.39785(11) 0.44263(13) 0.0486(4) Uani 1 1 d . . . . .
H00H H 0.004148 0.329179 0.403045 0.058 Uiso 1 1 calc R . . . .
C00I C 0.56267(14) 0.99059(12) 0.73731(12) 0.0456(4) Uani 1 1 d . . . . .
C00J C 0.48021(15) 0.71071(12) 0.61059(13) 0.0492(4) Uani 1 1 d . . . . .
H00J H 0.570621 0.691332 0.628344 0.059 Uiso 1 1 calc R . . . .
C00K C 0.45468(14) 0.81846(12) 0.61949(12) 0.0473(4) Uani 1 1 d . . . . .
C00L C 0.05540(15) 0.69677(11) 0.95939(13) 0.0508(4) Uani 1 1 d . . . . .
H00L H -0.004786 0.700348 1.003152 0.061 Uiso 1 1 calc R . . . .
C00M C 0.11225(14) 0.47137(12) 0.46733(13) 0.0475(4) Uani 1 1 d . . . . .
C00N C 0.21952(16) 0.30108(12) 0.83861(13) 0.0511(4) Uani 1 1 d . . . . .
H00N H 0.312831 0.303646 0.874258 0.061 Uiso 1 1 calc R . . . .
C00O C 0.10841(16) 0.59981(11) 0.92929(14) 0.0537(4) Uani 1 1 d . . . . .
H00O H 0.085509 0.539558 0.954767 0.064 Uiso 1 1 calc R . . . .
C00P C 0.37228(14) 0.63146(12) 0.57547(13) 0.0478(4) Uani 1 1 d . . . . .
H00P H 0.390908 0.559143 0.568741 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.62935(15) 1.08973(12) 0.74204(14) 0.0523(4) Uani 1 1 d . . . . .
H00Q H 0.677566 1.096867 0.691329 0.063 Uiso 1 1 calc R . . . .
C00R C 0.80884(15) 0.91328(13) 0.65662(14) 0.0563(4) Uani 1 1 d . . . . .
H00R H 0.835537 0.928215 0.732216 0.068 Uiso 1 1 calc R . . . .
C00S C 0.63382(17) 0.86771(12) 0.48883(14) 0.0544(4) Uani 1 1 d . . . . .
H00S H 0.541283 0.853254 0.450734 0.065 Uiso 1 1 calc R . . . .
C00T C 0.02381(16) 0.38691(13) 0.75550(14) 0.0560(4) Uani 1 1 d . . . . .
H00T H -0.015666 0.447687 0.733568 0.067 Uiso 1 1 calc R . . . .
C00U C 0.40036(18) 0.41857(12) 0.71988(14) 0.0563(4) Uani 1 1 d . . . . .
H00U H 0.327105 0.373907 0.671520 0.068 Uiso 1 1 calc R . . . .
C00V C 0.21274(15) 0.76538(12) 0.55646(14) 0.0534(4) Uani 1 1 d . . . . .
H00V H 0.122298 0.784523 0.537624 0.064 Uiso 1 1 calc R . . . .
C00W C 0.73284(19) 0.86284(13) 0.43295(15) 0.0610(4) Uani 1 1 d . . . . .
H00W H 0.707040 0.844442 0.357451 0.073 Uiso 1 1 calc R . . . .
C00X C 0.31995(15) 0.84551(12) 0.59018(14) 0.0573(4) Uani 1 1 d . . . . .
H00X H 0.301176 0.917558 0.593075 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.13835(19) 0.20580(13) 0.81660(15) 0.0612(5) Uani 1 1 d . . . . .
H00Y H 0.177674 0.144222 0.836580 0.073 Uiso 1 1 calc R . . . .
C00Z C 0.49104(16) 0.98256(14) 0.81391(14) 0.0608(4) Uani 1 1 d . . . . .
H00Z H 0.447222 0.916722 0.813551 0.073 Uiso 1 1 calc R . . . .
C010 C 0.49071(16) 0.55202(13) 0.88010(15) 0.0628(5) Uani 1 1 d . . . . .
H010 H 0.479108 0.597060 0.941762 0.075 Uiso 1 1 calc R . . . .
C011 C 0.86903(19) 0.88496(13) 0.48801(17) 0.0661(5) Uani 1 1 d . . . . .
H011 H 0.935858 0.882820 0.450154 0.079 Uiso 1 1 calc R . . . .
C012 C 0.0005(2) 0.20096(14) 0.76563(16) 0.0683(5) Uani 1 1 d . . . . .
H012 H -0.053996 0.136633 0.751554 0.082 Uiso 1 1 calc R . . . .
C013 C 0.90674(17) 0.91044(14) 0.59985(16) 0.0666(5) Uani 1 1 d . . . . .
H013 H 0.999360 0.925877 0.637369 0.080 Uiso 1 1 calc R . . . .
C014 C -0.05670(18) 0.29177(15) 0.73547(15) 0.0665(5) Uani 1 1 d . . . . .
H014 H -0.150486 0.289061 0.701272 0.080 Uiso 1 1 calc R . . . .
C015 C 0.5294(2) 0.41642(15) 0.70229(17) 0.0721(5) Uani 1 1 d . . . . .
H015 H 0.542948 0.368942 0.642831 0.087 Uiso 1 1 calc R . . . .
C016 C 0.62485(18) 1.17706(13) 0.82057(16) 0.0678(5) Uani 1 1 d . . . . .
H016 H 0.671612 1.242468 0.823500 0.081 Uiso 1 1 calc R . . . .
C017 C 0.5519(2) 1.16918(17) 0.89524(17) 0.0780(6) Uani 1 1 d . . . . .
H017 H 0.548436 1.228959 0.947943 0.094 Uiso 1 1 calc R . . . .
C018 C 0.48496(19) 1.07297(18) 0.89102(15) 0.0746(6) Uani 1 1 d . . . . .
H018 H 0.434308 1.067620 0.940551 0.090 Uiso 1 1 calc R . . . .
C019 C 0.61867(18) 0.55071(16) 0.86021(19) 0.0783(6) Uani 1 1 d . . . . .
H019 H 0.692093 0.595957 0.907596 0.094 Uiso 1 1 calc R . . . .
C01A C 0.6381(2) 0.48322(17) 0.7711(2) 0.0818(6) Uani 1 1 d . . . . .
H01A H 0.724280 0.482680 0.757454 0.098 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C007 1.3604(15) . ?
F002 C00M 1.3609(16) . ?
N003 C00C 1.4187(16) . ?
N003 C00D 1.4205(18) . ?
N003 C00G 1.4204(18) . ?
N004 C00B 1.4196(18) . ?
N004 C00I 1.4091(18) . ?
N004 C00K 1.4270(17) . ?
C005 C006 1.3916(19) 2_577 ?
C005 C007 1.3822(19) . ?
C005 C00A 1.4894(17) . ?
C006 C007 1.3755(18) . ?
C008 C00F 1.4979(18) . ?
C008 C00H 1.393(2) 2_566 ?
C008 C00M 1.387(2) . ?
C009 C00A 1.3819(19) . ?
C009 C00E 1.3836(18) . ?
C00A C00L 1.390(2) . ?
C00B C00R 1.384(2) . ?
C00B C00S 1.383(2) . ?
C00C C00E 1.386(2) . ?
C00C C00O 1.389(2) . ?
C00D C00N 1.382(2) . ?
C00D C00T 1.383(2) . ?
C00F C00P 1.3801(19) . ?
C00F C00V 1.372(2) . ?
C00G C00U 1.385(2) . ?
C00G C010 1.381(2) . ?
C00H C00M 1.3688(19) . ?
C00I C00Q 1.389(2) . ?
C00I C00Z 1.389(2) . ?
C00J C00K 1.381(2) . ?
C00J C00P 1.3822(19) . ?
C00K C00X 1.380(2) . ?
C00L C00O 1.3800(19) . ?
C00N C00Y 1.378(2) . ?
C00Q C016 1.369(2) . ?
C00R C013 1.375(2) . ?
C00S C00W 1.375(2) . ?
C00T C014 1.376(2) . ?
C00U C015 1.378(2) . ?
C00V C00X 1.385(2) . ?
C00W C011 1.367(2) . ?
C00Y C012 1.368(2) . ?
C00Z C018 1.389(2) . ?
C010 C019 1.379(2) . ?
C011 C013 1.377(3) . ?
C012 C014 1.371(3) . ?
C015 C01A 1.370(3) . ?
C016 C017 1.377(3) . ?
C017 C018 1.359(3) . ?
C019 C01A 1.368(3) . ?

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 C00D 120.08(11) . . ?
C00C N003 C00G 120.28(12) . . ?
C00G N003 C00D 119.46(11) . . ?
C00B N004 C00K 117.78(11) . . ?
C00I N004 C00B 121.37(11) . . ?
C00I N004 C00K 120.21(11) . . ?
C006 C005 C00A 120.48(12) 2_577 . ?
C007 C005 C006 115.58(11) . 2_577 ?
C007 C005 C00A 123.94(12) . . ?
C007 C006 C005 120.54(12) . 2_577 ?
F001 C007 C005 119.02(11) . . ?
F001 C007 C006 117.07(12) . . ?
C006 C007 C005 123.88(13) . . ?
C00H C008 C00F 120.72(12) 2_566 . ?
C00M C008 C00F 124.59(13) . . ?
C00M C008 C00H 114.69(12) . 2_566 ?
C00A C009 C00E 121.89(13) . . ?
C009 C00A C005 120.51(13) . . ?
C009 C00A C00L 117.55(12) . . ?
C00L C00A C005 121.85(12) . . ?
C00R C00B N004 121.27(14) . . ?
C00S C00B N004 119.80(13) . . ?
C00S C00B C00R 118.93(14) . . ?
C00E C00C N003 121.09(13) . . ?
C00E C00C C00O 118.25(12) . . ?
C00O C00C N003 120.66(13) . . ?
C00N C00D N003 120.19(13) . . ?
C00N C00D C00T 118.68(14) . . ?
C00T C00D N003 121.13(13) . . ?
C009 C00E C00C 120.25(13) . . ?
C00P C00F C008 122.59(12) . . ?
C00V C00F C008 118.89(12) . . ?
C00V C00F C00P 118.36(12) . . ?
C00U C00G N003 120.88(14) . . ?
C010 C00G N003 120.60(13) . . ?
C010 C00G C00U 118.52(14) . . ?
C00M C00H C008 121.37(13) . 2_566 ?
C00Q C00I N004 121.46(14) . . ?
C00Q C00I C00Z 118.32(14) . . ?
C00Z C00I N004 120.23(13) . . ?
C00K C00J C00P 120.44(13) . . ?
C00J C00K N004 120.04(13) . . ?
C00X C00K N004 121.03(13) . . ?
C00X C00K C00J 118.93(13) . . ?
C00O C00L C00A 121.04(14) . . ?
F002 C00M C008 118.71(12) . . ?
F002 C00M C00H 117.29(12) . . ?
C00H C00M C008 123.93(13) . . ?
C00Y C00N C00D 120.31(15) . . ?
C00L C00O C00C 120.99(14) . . ?
C00F C00P C00J 120.83(13) . . ?
C016 C00Q C00I 120.71(17) . . ?
C013 C00R C00B 119.91(16) . . ?
C00W C00S C00B 120.63(15) . . ?
C014 C00T C00D 120.50(15) . . ?
C015 C00U C00G 120.08(17) . . ?
C00F C00V C00X 121.36(14) . . ?
C011 C00W C00S 120.20(17) . . ?
C00K C00X C00V 120.00(14) . . ?
C012 C00Y C00N 120.63(16) . . ?
C018 C00Z C00I 119.91(17) . . ?
C019 C010 C00G 120.76(17) . . ?
C00W C011 C013 119.62(16) . . ?
C00Y C012 C014 119.43(16) . . ?
C00R C013 C011 120.66(16) . . ?
C012 C014 C00T 120.43(16) . . ?
C01A C015 C00U 120.95(17) . . ?
C00Q C016 C017 120.77(17) . . ?
C018 C017 C016 119.21(17) . . ?
C017 C018 C00Z 121.04(18) . . ?
C01A C019 C010 120.34(19) . . ?
C019 C01A C015 119.31(17) . . ?

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 C00E C009 -179.83(13) . . . . ?
N003 C00C C00O C00L -178.69(14) . . . . ?
N003 C00D C00N C00Y -178.92(14) . . . . ?
N003 C00D C00T C014 179.94(15) . . . . ?
N003 C00G C00U C015 -179.88(15) . . . . ?
N003 C00G C010 C019 -178.70(16) . . . . ?
N004 C00B C00R C013 -177.88(15) . . . . ?
N004 C00B C00S C00W 179.24(14) . . . . ?
N004 C00I C00Q C016 -179.74(14) . . . . ?
N004 C00I C00Z C018 -178.59(15) . . . . ?
N004 C00K C00X C00V -178.27(15) . . . . ?
C005 C006 C007 F001 -178.41(13) 2_577 . . . ?
C005 C006 C007 C005 -0.5(3) 2_577 . . . ?
C005 C00A C00L C00O -175.24(14) . . . . ?
C006 C005 C007 F001 178.35(13) 2_577 . . . ?
C006 C005 C007 C006 0.5(2) 2_577 . . . ?
C006 C005 C00A C009 -45.4(2) 2_577 . . . ?
C006 C005 C00A C00L 131.14(16) 2_577 . . . ?
C007 C005 C00A C009 134.22(15) . . . . ?
C007 C005 C00A C00L -49.3(2) . . . . ?
C008 C00F C00P C00J -172.72(14) . . . . ?
C008 C00F C00V C00X 173.72(15) . . . . ?
C008 C00H C00M F002 -177.94(14) 2_566 . . . ?
C008 C00H C00M C008 -1.0(3) 2_566 . . . ?
C009 C00A C00L C00O 1.4(2) . . . . ?
C00A C005 C007 F001 -1.3(2) . . . . ?
C00A C005 C007 C006 -179.10(14) . . . . ?
C00A C009 C00E C00C -1.2(2) . . . . ?
C00A C00L C00O C00C -1.8(2) . . . . ?
C00B N004 C00I C00Q 20.2(2) . . . . ?
C00B N004 C00I C00Z -159.75(15) . . . . ?
C00B N004 C00K C00J 55.7(2) . . . . ?
C00B N004 C00K C00X -123.58(17) . . . . ?
C00B C00R C013 C011 -2.1(3) . . . . ?
C00B C00S C00W C011 -0.6(2) . . . . ?
C00C N003 C00D C00N -141.71(15) . . . . ?
C00C N003 C00D C00T 39.1(2) . . . . ?
C00C N003 C00G C00U -136.33(15) . . . . ?
C00C N003 C00G C010 44.2(2) . . . . ?
C00D N003 C00C C00E -142.92(15) . . . . ?
C00D N003 C00C C00O 36.5(2) . . . . ?
C00D N003 C00G C00U 38.9(2) . . . . ?
C00D N003 C00G C010 -140.62(16) . . . . ?
C00D C00N C00Y C012 -1.0(2) . . . . ?
C00D C00T C014 C012 -1.1(3) . . . . ?
C00E C009 C00A C005 176.79(13) . . . . ?
C00E C009 C00A C00L 0.1(2) . . . . ?
C00E C00C C00O C00L 0.8(2) . . . . ?
C00F C008 C00M F002 -1.9(2) . . . . ?
C00F C008 C00M C00H -178.76(15) . . . . ?
C00F C00V C00X C00K -0.7(3) . . . . ?
C00G N003 C00C C00E 32.2(2) . . . . ?
C00G N003 C00C C00O -148.31(15) . . . . ?
C00G N003 C00D C00N 43.1(2) . . . . ?
C00G N003 C00D C00T -136.09(16) . . . . ?
C00G C00U C015 C01A -1.5(3) . . . . ?
C00G C010 C019 C01A -1.4(3) . . . . ?
C00H C008 C00F C00P 143.93(16) 2_566 . . . ?
C00H C008 C00F C00V -31.5(2) 2_566 . . . ?
C00H C008 C00M F002 177.84(14) 2_566 . . . ?
C00H C008 C00M C00H 0.9(3) 2_566 . . . ?
C00I N004 C00B C00R 51.2(2) . . . . ?
C00I N004 C00B C00S -129.22(16) . . . . ?
C00I N004 C00K C00J -133.28(16) . . . . ?
C00I N004 C00K C00X 47.4(2) . . . . ?
C00I C00Q C016 C017 -1.3(2) . . . . ?
C00I C00Z C018 C017 -2.1(3) . . . . ?
C00J C00K C00X C00V 2.4(2) . . . . ?
C00K N004 C00B C00R -137.93(15) . . . . ?
C00K N004 C00B C00S 41.7(2) . . . . ?
C00K N004 C00I C00Q -150.44(15) . . . . ?
C00K N004 C00I C00Z 29.6(2) . . . . ?
C00K C00J C00P C00F -1.0(2) . . . . ?
C00M C008 C00F C00P -36.4(2) . . . . ?
C00M C008 C00F C00V 148.17(16) . . . . ?
C00N C00D C00T C014 0.8(2) . . . . ?
C00N C00Y C012 C014 0.6(3) . . . . ?
C00O C00C C00E C009 0.7(2) . . . . ?
C00P C00F C00V C00X -1.9(2) . . . . ?
C00P C00J C00K N004 179.09(14) . . . . ?
C00P C00J C00K C00X -1.6(2) . . . . ?
C00Q C00I C00Z C018 1.4(2) . . . . ?
C00Q C016 C017 C018 0.6(3) . . . . ?
C00R C00B C00S C00W -1.1(2) . . . . ?
C00S C00B C00R C013 2.5(2) . . . . ?
C00S C00W C011 C013 1.1(3) . . . . ?
C00T C00D C00N C00Y 0.3(2) . . . . ?
C00U C00G C010 C019 1.8(3) . . . . ?
C00U C015 C01A C019 1.9(3) . . . . ?
C00V C00F C00P C00J 2.7(2) . . . . ?
C00W C011 C013 C00R 0.3(3) . . . . ?
C00Y C012 C014 C00T 0.5(3) . . . . ?
C00Z C00I C00Q C016 0.3(2) . . . . ?
C010 C00G C00U C015 -0.4(2) . . . . ?
C010 C019 C01A C015 -0.4(3) . . . . ?
C016 C017 C018 C00Z 1.1(3) . . . . ?

_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.969
####################################################################### 
# 
# 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_mo_t_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2435305'
loop_
_audit_author_name
_audit_author_address
'yuanji ye'
;Fuzhou University
China
;
_audit_update_record             
;
2025-03-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.14(C26 H16 Br4)'
_chemical_formula_sum            'C3.71 H2.29 Br0.57 Cl0.02 O0.02'
_chemical_formula_weight         93.49
_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 0.0033 0.0016 '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 -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   20.506(3)
_cell_length_b                   9.8900(13)
_cell_length_c                   24.230(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.100(4)
_cell_angle_gamma                90
_cell_volume                     4912.9(12)
_cell_formula_units_Z            56
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.6349.
The λ/2 correction factor is Not present.
;
_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    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2521
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            89526
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4611
_reflns_number_total             8698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.065
_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)+(0.0800P)²+15.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.86558(5) 0.23451(11) 0.58591(4) 0.0814(3) Uani 1 1 d . . . . .
Br02 Br 0.56653(5) 1.02258(12) 0.72485(5) 0.0865(3) Uani 1 1 d . . . . .
Br03 Br 0.55875(6) 0.68557(11) 0.51950(4) 0.0863(3) Uani 1 1 d . . . . .
Br04 Br 0.44879(6) 0.89665(13) 0.42736(4) 0.0933(4) Uani 1 1 d . . . . .
Br05 Br 0.12863(5) 0.79880(14) 0.88208(4) 0.0987(4) Uani 1 1 d . . . . .
Br06 Br 0.01393(6) 0.45020(14) 0.58716(6) 0.1120(5) Uani 1 1 d . . . . .
Br07 Br 0.37981(6) 0.56675(15) 0.90137(6) 0.1132(5) Uani 1 1 d . . . . .
Br08 Br 0.72166(8) 0.17884(15) 1.00113(5) 0.1239(5) Uani 1 1 d . . . . .
C009 C 0.7083(3) 0.3087(8) 0.7195(3) 0.0520(19) Uani 1 1 d . . . . .
C00A C 0.3157(4) 0.7769(8) 0.5734(3) 0.053(2) Uani 1 1 d . . . . .
C00B C 0.3628(3) 0.8340(8) 0.6861(3) 0.0503(19) Uani 1 1 d . . . . .
C00C C 0.2965(4) 0.7763(8) 0.6741(4) 0.056(2) Uani 1 1 d . . . . .
C00D C 0.2537(4) 0.7720(8) 0.7229(3) 0.056(2) Uani 1 1 d . . . . .
C00E C 0.6722(4) 0.3028(8) 0.8192(3) 0.056(2) Uani 1 1 d . . . . .
C00F C 0.6907(4) 0.2570(8) 0.6677(3) 0.059(2) Uani 1 1 d . . . . .
H00F H 0.647168 0.238031 0.659581 0.071 Uiso 1 1 calc R . . . .
C00G C 0.5950(4) 0.4793(8) 0.6911(3) 0.0514(19) Uani 1 1 d . . . . .
C00H C 0.2770(4) 0.7384(8) 0.6224(3) 0.055(2) Uani 1 1 d . . . . .
C00I C 0.8017(4) 0.2599(8) 0.6406(3) 0.055(2) Uani 1 1 d . . . . .
C00J C 0.5504(4) 0.4504(8) 0.7848(3) 0.056(2) Uani 1 1 d . . . . .
C00K C 0.6046(4) 0.4192(7) 0.7469(3) 0.054(2) Uani 1 1 d . . . . .
C00L C 0.8202(4) 0.3047(8) 0.6922(4) 0.061(2) Uani 1 1 d . . . . .
H00L H 0.864028 0.319224 0.700793 0.073 Uiso 1 1 calc R . . . .
C00M C 0.5743(4) 0.6018(8) 0.5885(3) 0.059(2) Uani 1 1 d . . . . .
C00N C 0.2155(4) 0.6632(8) 0.6111(3) 0.056(2) Uani 1 1 d . . . . .
C00O C 0.2380(4) 0.7241(9) 0.8200(4) 0.063(2) Uani 1 1 d . . . . .
H00O H 0.253200 0.686627 0.853018 0.076 Uiso 1 1 calc R . . . .
C00P C 0.7737(4) 0.3279(8) 0.7312(4) 0.061(2) Uani 1 1 d . . . . .
H00P H 0.786575 0.357317 0.766153 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.5395(4) 0.4521(8) 0.6589(3) 0.056(2) Uani 1 1 d . . . . .
H00Q H 0.508659 0.391718 0.671945 0.067 Uiso 1 1 calc R . . . .
C00R C 0.6577(4) 0.3462(8) 0.7607(3) 0.0519(19) Uani 1 1 d . . . . .
C00S C 0.1778(4) 0.7867(9) 0.8169(4) 0.062(2) Uani 1 1 d . . . . .
C00T C 0.3929(4) 0.8492(10) 0.4857(3) 0.063(2) Uani 1 1 d . . . . .
C00U C 0.5293(4) 0.5124(8) 0.6080(4) 0.060(2) Uani 1 1 d . . . . .
H00U H 0.491981 0.492330 0.587177 0.072 Uiso 1 1 calc R . . . .
C00V C 0.4185(4) 0.7724(9) 0.6671(3) 0.061(2) Uani 1 1 d . . . . .
H00V H 0.415276 0.692574 0.646957 0.074 Uiso 1 1 calc R . . . .
C00W C 0.2754(4) 0.7182(9) 0.7728(4) 0.061(2) Uani 1 1 d . . . . .
H00W H 0.316187 0.677061 0.774767 0.073 Uiso 1 1 calc R . . . .
C00X C 0.3363(4) 0.6812(9) 0.5361(3) 0.061(2) Uani 1 1 d . . . . .
H00X H 0.323545 0.591670 0.540393 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.1552(4) 0.8405(9) 0.7686(4) 0.065(2) Uani 1 1 d . . . . .
H00Y H 0.114578 0.882424 0.766950 0.078 Uiso 1 1 calc R . . . .
C00Z C 0.3693(4) 0.9505(9) 0.7178(4) 0.064(2) Uani 1 1 d . . . . .
H00Z H 0.332120 0.991215 0.731621 0.077 Uiso 1 1 calc R . . . .
C010 C 0.4795(4) 0.8292(9) 0.6781(4) 0.065(2) Uani 1 1 d . . . . .
H010 H 0.517042 0.789051 0.664737 0.078 Uiso 1 1 calc R . . . .
C011 C 0.6291(4) 0.6336(9) 0.6195(4) 0.066(2) Uani 1 1 d . . . . .
H011 H 0.659114 0.695757 0.606436 0.079 Uiso 1 1 calc R . . . .
C012 C 0.1736(4) 0.6980(9) 0.5688(3) 0.064(2) Uani 1 1 d . . . . .
H012 H 0.185487 0.767073 0.544943 0.077 Uiso 1 1 calc R . . . .
C013 C 0.1927(4) 0.8329(8) 0.7217(4) 0.062(2) Uani 1 1 d . . . . .
H013 H 0.176757 0.869399 0.688749 0.074 Uiso 1 1 calc R . . . .
C014 C 0.3754(4) 0.7153(9) 0.4925(4) 0.068(2) Uani 1 1 d . . . . .
H014 H 0.389779 0.649444 0.468202 0.082 Uiso 1 1 calc R . . . .
C015 C 0.7374(4) 0.2337(9) 0.6285(4) 0.067(2) Uani 1 1 d . . . . .
H015 H 0.725172 0.200374 0.593968 0.080 Uiso 1 1 calc R . . . .
C016 C 0.4834(4) 0.9455(9) 0.7089(4) 0.061(2) Uani 1 1 d . . . . .
C017 C 0.6392(4) 0.5722(9) 0.6703(4) 0.063(2) Uani 1 1 d . . . . .
H017 H 0.676415 0.593624 0.690969 0.075 Uiso 1 1 calc R . . . .
C018 C 0.1978(4) 0.5523(9) 0.6439(4) 0.065(2) Uani 1 1 d . . . . .
H018 H 0.226118 0.521956 0.671697 0.078 Uiso 1 1 calc R . . . .
C019 C 0.5251(4) 0.5805(9) 0.7866(4) 0.066(2) Uani 1 1 d . . . . .
H019 H 0.542523 0.646840 0.764012 0.079 Uiso 1 1 calc R . . . .
C01A C 0.0965(4) 0.5309(10) 0.5940(4) 0.069(2) Uani 1 1 d . . . . .
C01B C 0.6819(4) 0.1712(9) 0.8332(4) 0.067(2) Uani 1 1 d . . . . .
H01B H 0.679124 0.105560 0.805803 0.080 Uiso 1 1 calc R . . . .
C01C C 0.4291(4) 1.0070(9) 0.7292(4) 0.068(2) Uani 1 1 d . . . . .
H01C H 0.432694 1.085408 0.750208 0.081 Uiso 1 1 calc R . . . .
C01D C 0.4484(4) 0.5181(11) 0.8537(4) 0.076(3) Uani 1 1 d . . . . .
C01E C 0.1145(4) 0.6347(10) 0.5601(4) 0.073(3) Uani 1 1 d . . . . .
H01E H 0.086862 0.662247 0.531402 0.087 Uiso 1 1 calc R . . . .
C01F C 0.3311(5) 0.9094(9) 0.5638(4) 0.071(2) Uani 1 1 d . . . . .
H01F H 0.314906 0.975944 0.586914 0.085 Uiso 1 1 calc R . . . .
C01G C 0.4749(5) 0.6139(10) 0.8208(4) 0.075(3) Uani 1 1 d . . . . .
H01G H 0.459147 0.702036 0.821431 0.090 Uiso 1 1 calc R . . . .
C01H C 0.3707(5) 0.9473(10) 0.5197(4) 0.076(3) Uani 1 1 d . . . . .
H01H H 0.381543 1.037527 0.514053 0.091 Uiso 1 1 calc R . . . .
C01I C 0.1388(4) 0.4882(10) 0.6353(4) 0.075(3) Uani 1 1 d . . . . .
H01I H 0.127422 0.415586 0.657539 0.090 Uiso 1 1 calc R . . . .
C01J C 0.5219(4) 0.3540(9) 0.8182(4) 0.073(3) Uani 1 1 d . . . . .
H01J H 0.537124 0.265544 0.817202 0.087 Uiso 1 1 calc R . . . .
C01K C 0.7004(4) 0.2280(10) 0.9270(4) 0.071(2) Uani 1 1 d . . . . .
C01L C 0.6955(5) 0.1319(10) 0.8865(4) 0.075(3) Uani 1 1 d . . . . .
H01L H 0.701355 0.040998 0.894986 0.090 Uiso 1 1 calc R . . . .
C01M C 0.4711(5) 0.3861(11) 0.8529(4) 0.084(3) Uani 1 1 d . . . . .
H01M H 0.452671 0.320386 0.875251 0.101 Uiso 1 1 calc R . . . .
C01N C 0.6781(6) 0.3966(10) 0.8601(4) 0.088(3) Uani 1 1 d . . . . .
H01N H 0.671754 0.487154 0.851148 0.105 Uiso 1 1 calc R . . . .
C01O C 0.6929(6) 0.3634(11) 0.9144(4) 0.095(3) Uani 1 1 d . . . . .
H01O H 0.697704 0.429780 0.941323 0.115 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00I 1.897(8) . ?
Br02 C016 1.901(8) . ?
Br03 C00M 1.888(8) . ?
Br04 C00T 1.895(8) . ?
Br05 C00S 1.894(8) . ?
Br06 C01A 1.876(9) . ?
Br07 C01D 1.900(9) . ?
Br08 C01K 1.903(9) . ?
C009 C00F 1.395(11) . ?
C009 C00P 1.377(11) . ?
C009 C00R 1.501(10) . ?
C00A C00H 1.491(10) . ?
C00A C00X 1.381(11) . ?
C00A C01F 1.369(11) . ?
C00B C00C 1.497(11) . ?
C00B C00V 1.381(10) . ?
C00B C00Z 1.390(11) . ?
C00C C00D 1.488(10) . ?
C00C C00H 1.360(11) . ?
C00D C00W 1.386(11) . ?
C00D C013 1.387(11) . ?
C00E C00R 1.506(11) . ?
C00E C01B 1.358(11) . ?
C00E C01N 1.360(12) . ?
C00F C015 1.380(11) . ?
C00G C00K 1.487(11) . ?
C00G C00Q 1.393(11) . ?
C00G C017 1.392(11) . ?
C00H C00N 1.484(11) . ?
C00I C00L 1.373(11) . ?
C00I C015 1.371(11) . ?
C00J C00K 1.488(11) . ?
C00J C019 1.389(11) . ?
C00J C01J 1.386(11) . ?
C00K C00R 1.344(11) . ?
C00L C00P 1.374(11) . ?
C00M C00U 1.370(11) . ?
C00M C011 1.375(12) . ?
C00N C012 1.369(12) . ?
C00N C018 1.408(11) . ?
C00O C00S 1.381(11) . ?
C00O C00W 1.390(11) . ?
C00Q C00U 1.381(11) . ?
C00S C00Y 1.360(12) . ?
C00T C014 1.383(12) . ?
C00T C01H 1.358(12) . ?
C00V C010 1.392(11) . ?
C00X C014 1.379(11) . ?
C00Y C013 1.386(11) . ?
C00Z C01C 1.371(11) . ?
C010 C016 1.372(12) . ?
C011 C017 1.383(12) . ?
C012 C01E 1.377(12) . ?
C016 C01C 1.368(11) . ?
C018 C01I 1.378(11) . ?
C019 C01G 1.373(12) . ?
C01A C01E 1.369(12) . ?
C01A C01I 1.378(13) . ?
C01B C01L 1.371(13) . ?
C01D C01G 1.358(13) . ?
C01D C01M 1.386(13) . ?
C01F C01H 1.404(12) . ?
C01J C01M 1.389(12) . ?
C01K C01L 1.368(13) . ?
C01K C01O 1.382(13) . ?
C01N C01O 1.383(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F C009 C00R 121.2(7) . . ?
C00P C009 C00F 118.0(7) . . ?
C00P C009 C00R 120.8(8) . . ?
C00X C00A C00H 121.4(7) . . ?
C01F C00A C00H 120.6(7) . . ?
C01F C00A C00X 118.0(7) . . ?
C00V C00B C00C 121.4(7) . . ?
C00V C00B C00Z 118.6(7) . . ?
C00Z C00B C00C 120.0(7) . . ?
C00D C00C C00B 113.9(7) . . ?
C00H C00C C00B 122.3(7) . . ?
C00H C00C C00D 123.7(7) . . ?
C00W C00D C00C 121.3(7) . . ?
C00W C00D C013 117.4(7) . . ?
C013 C00D C00C 121.1(8) . . ?
C01B C00E C00R 122.2(8) . . ?
C01B C00E C01N 117.5(8) . . ?
C01N C00E C00R 120.3(8) . . ?
C015 C00F C009 120.5(7) . . ?
C00Q C00G C00K 121.6(7) . . ?
C017 C00G C00K 121.2(7) . . ?
C017 C00G C00Q 117.0(7) . . ?
C00C C00H C00A 120.8(7) . . ?
C00C C00H C00N 122.9(7) . . ?
C00N C00H C00A 116.3(7) . . ?
C00L C00I Br01 119.8(6) . . ?
C015 C00I Br01 120.0(7) . . ?
C015 C00I C00L 120.2(8) . . ?
C019 C00J C00K 119.7(7) . . ?
C01J C00J C00K 123.1(7) . . ?
C01J C00J C019 117.2(8) . . ?
C00G C00K C00J 113.0(7) . . ?
C00R C00K C00G 122.2(7) . . ?
C00R C00K C00J 124.7(7) . . ?
C00I C00L C00P 119.8(8) . . ?
C00U C00M Br03 119.1(6) . . ?
C00U C00M C011 120.5(8) . . ?
C011 C00M Br03 120.4(7) . . ?
C012 C00N C00H 122.1(7) . . ?
C012 C00N C018 117.0(8) . . ?
C018 C00N C00H 120.9(8) . . ?
C00S C00O C00W 118.7(8) . . ?
C00L C00P C009 121.4(8) . . ?
C00U C00Q C00G 121.7(7) . . ?
C009 C00R C00E 115.4(7) . . ?
C00K C00R C009 122.3(7) . . ?
C00K C00R C00E 122.1(7) . . ?
C00O C00S Br05 118.2(7) . . ?
C00Y C00S Br05 121.0(6) . . ?
C00Y C00S C00O 120.8(7) . . ?
C014 C00T Br04 119.2(7) . . ?
C01H C00T Br04 119.4(7) . . ?
C01H C00T C014 121.4(8) . . ?
C00M C00U C00Q 119.7(8) . . ?
C00B C00V C010 120.3(8) . . ?
C00D C00W C00O 121.8(8) . . ?
C014 C00X C00A 121.5(8) . . ?
C00S C00Y C013 119.9(8) . . ?
C01C C00Z C00B 121.7(8) . . ?
C016 C010 C00V 119.0(8) . . ?
C00M C011 C017 119.5(8) . . ?
C00N C012 C01E 122.5(8) . . ?
C00Y C013 C00D 121.4(8) . . ?
C00X C014 C00T 118.8(8) . . ?
C00I C015 C00F 119.9(8) . . ?
C010 C016 Br02 119.3(6) . . ?
C01C C016 Br02 118.7(7) . . ?
C01C C016 C010 122.0(8) . . ?
C011 C017 C00G 121.7(8) . . ?
C01I C018 C00N 120.6(9) . . ?
C01G C019 C00J 121.7(9) . . ?
C01E C01A Br06 121.2(8) . . ?
C01E C01A C01I 119.5(8) . . ?
C01I C01A Br06 119.2(7) . . ?
C00E C01B C01L 122.2(9) . . ?
C016 C01C C00Z 118.5(8) . . ?
C01G C01D Br07 119.3(7) . . ?
C01G C01D C01M 120.8(8) . . ?
C01M C01D Br07 119.9(8) . . ?
C01A C01E C012 119.8(9) . . ?
C00A C01F C01H 121.6(8) . . ?
C01D C01G C019 120.0(9) . . ?
C00T C01H C01F 118.4(8) . . ?
C01A C01I C018 120.5(9) . . ?
C00J C01J C01M 121.8(9) . . ?
C01L C01K Br08 120.8(7) . . ?
C01L C01K C01O 120.5(9) . . ?
C01O C01K Br08 118.6(8) . . ?
C01K C01L C01B 119.3(9) . . ?
C01D C01M C01J 118.6(9) . . ?
C00E C01N C01O 123.0(9) . . ?
C01K C01O C01N 117.5(9) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 107 16 ' '
2 0.327 0.053 0.371 11 0 ' '
3 0.500 0.500 1.000 107 16 ' '
4 0.827 0.447 0.871 11 0 ' '
5 0.173 0.553 0.129 11 0 ' '
6 0.673 0.947 0.629 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tpa-h
_database_code_depnum_ccdc_archive 'CCDC 2428812'
loop_
_audit_author_name
_audit_author_address
'yuanji ye'
;Fuzhou University
China
;
_audit_update_record             
;
2025-03-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H17 F2 N)'
_chemical_formula_sum            'C12 H8.50 F N0.50'
_chemical_formula_weight         178.69
_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 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   13.963(2)
_cell_length_b                   8.3017(12)
_cell_length_c                   16.541(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.509(17)
_cell_angle_gamma                90
_cell_volume                     1818.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3710
_cell_measurement_theta_min      2.6710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79521
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14213
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -63.00   0.50    5.00    --   -9.40  21.00  60.00   52
  2  ω    -33.00  -7.00   0.50    5.00    --   -9.40  43.00 -60.00   52
  3  ω     16.00  80.00   0.50    5.00    --   -9.40  43.00 -60.00  128
  4  ω    -99.00  80.00   0.50    5.00    --   -9.40  55.00-180.00  358
  5  ω    -25.00  37.50   0.50    5.00    --   -9.40  21.00  60.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0306916000
_diffrn_orient_matrix_UB_12      -0.0268565000
_diffrn_orient_matrix_UB_13      -0.0406916000
_diffrn_orient_matrix_UB_21      -0.0438778000
_diffrn_orient_matrix_UB_22      0.0148062000
_diffrn_orient_matrix_UB_23      0.0117229000
_diffrn_orient_matrix_UB_31      -0.0021554000
_diffrn_orient_matrix_UB_32      0.0796651000
_diffrn_orient_matrix_UB_33      -0.0159109000
_diffrn_oxdiff_ac3_digest_hkl    019fc4ab68e8061f88a3e3768a6f8c7541818f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1979
_reflns_number_total             3172
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.013
_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)+(0.0719P)²+0.2648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C003-C007 \\sim C003-C0
 with sigma of 0.02
 C007-C00G \\sim C0-C2
 with sigma of 0.02
 C007-C00L \\sim C0-C1
 with sigma of 0.02
 C00G-C00K \\sim C2-C3
 with sigma of 0.02
 C00G-F00Q \\sim C2-F00R
 with sigma of 0.02
 C00K-C00R \\sim C3-C00S
 with sigma of 0.02
 C00L-C00P \\sim C1-C00Q
 with sigma of 0.02
 C00P-C00R \\sim C00Q-C00S
 with sigma of 0.02
 C00P-F00S \\sim C00Q-F00T
 with sigma of 0.02
 C003-C00G \\sim C003-C2
 with sigma of 0.04
 C003-C00L \\sim C003-C1
 with sigma of 0.04
 C007-C00K \\sim C0-C3
 with sigma of 0.04
 C007-C00P \\sim C0-C00Q
 with sigma of 0.04
 C007-F00Q \\sim C0-F00R
 with sigma of 0.04
 C00G-C00L \\sim C2-C1
 with sigma of 0.04
 C00G-C00R \\sim C2-C00S
 with sigma of 0.04
 C00K-C00P \\sim C3-C00Q
 with sigma of 0.04
 C00K-F00Q \\sim C3-F00R
 with sigma of 0.04
 C00L-C00R \\sim C1-C00S
 with sigma of 0.04
 C00L-F00S \\sim C1-F00T
 with sigma of 0.04
 C00R-F00S \\sim C00S-F00T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C007, C00G, C00K, C00L, C00P, F00Q, C00R, F00S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0, C2, C3, C1, C00Q, F00R, C00S, F00T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C00S)=Sof(H00S)=Sof(C00Q)=
 Sof(F00T)=Sof(F00R)=1-FVAR(1)
 Sof(C007)=Sof(C00G)=Sof(C00K)=Sof(H00K)=Sof(C00L)=Sof(H00L)=Sof(C00P)=
 Sof(F00Q)=Sof(C00R)=Sof(H00R)=Sof(F00S)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C1(H1), C3(H3),
 C00S(H00S)
;
_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
N001 N 0.41220(14) 0.2023(3) 0.65971(11) 0.0645(6) Uani 1 1 d . . . . .
C002 C 0.38455(15) 0.1912(3) 0.73447(14) 0.0508(6) Uani 1 1 d . . . . .
C003 C 0.71911(17) 0.1697(3) 0.67520(15) 0.0533(6) Uani 1 1 d D . . . .
C004 C 0.51595(17) 0.1886(3) 0.66653(14) 0.0554(6) Uani 1 1 d . . . . .
C005 C 0.34578(17) 0.2707(3) 0.58371(14) 0.0592(6) Uani 1 1 d . . . . .
C006 C 0.58908(18) 0.2701(3) 0.72809(14) 0.0552(6) Uani 1 1 d . . . . .
H006 H 0.571038 0.332192 0.767761 0.066 Uiso 1 1 calc R U . . .
C007 C 0.8284(8) 0.160(4) 0.6865(16) 0.063(4) Uani 0.535(3) 1 d D . P A 1
C008 C 0.42994(17) 0.0755(3) 0.79488(14) 0.0574(6) Uani 1 1 d . . . . .
H008 H 0.478017 0.006751 0.785614 0.069 Uiso 1 1 calc R U . . .
C009 C 0.68834(18) 0.2613(3) 0.73198(15) 0.0580(6) Uani 1 1 d . . . . .
H009 H 0.736337 0.318705 0.774078 0.070 Uiso 1 1 calc R U . . .
C00A C 0.31374(17) 0.2920(3) 0.74992(15) 0.0599(6) Uani 1 1 d . . . . .
H00A H 0.283146 0.371630 0.710656 0.072 Uiso 1 1 calc R U . . .
C00B C 0.3332(2) 0.1598(4) 0.88243(17) 0.0758(8) Uani 1 1 d . . . . .
H00B H 0.315329 0.148602 0.931703 0.091 Uiso 1 1 calc R U . . .
C00C C 0.28837(19) 0.2750(3) 0.82325(18) 0.0708(7) Uani 1 1 d . . . . .
H00C H 0.240028 0.342784 0.832827 0.085 Uiso 1 1 calc R U . . .
C00D C 0.40469(19) 0.0613(3) 0.86809(16) 0.0690(7) Uani 1 1 d . . . . .
H00D H 0.436434 -0.015927 0.908418 0.083 Uiso 1 1 calc R U . . .
C00E C 0.64506(19) 0.0831(3) 0.61503(15) 0.0694(7) Uani 1 1 d . . . . .
H00E H 0.663256 0.017730 0.576627 0.083 Uiso 1 1 calc R U . . .
C00F C 0.3783(2) 0.3874(4) 0.54000(16) 0.0739(7) Uani 1 1 d . . . . .
H00F H 0.444983 0.422281 0.559929 0.089 Uiso 1 1 calc R U . . .
C00G C 0.8556(15) 0.129(5) 0.6145(12) 0.075(4) Uani 0.535(3) 1 d D . P A 1
C00H C 0.24638(19) 0.2189(3) 0.55285(16) 0.0727(7) Uani 1 1 d . . . . .
H00H H 0.223034 0.138819 0.581158 0.087 Uiso 1 1 calc R U . . .
C00I C 0.54562(19) 0.0918(4) 0.61096(15) 0.0734(8) Uani 1 1 d . . . . .
H00I H 0.497570 0.031829 0.570257 0.088 Uiso 1 1 calc R U . . .
C00J C 0.1824(2) 0.2879(4) 0.47942(19) 0.0847(9) Uani 1 1 d . . . . .
H00J H 0.115538 0.253935 0.458746 0.102 Uiso 1 1 calc R U . . .
C00K C 0.9623(14) 0.128(4) 0.6227(13) 0.108(6) Uani 0.535(3) 1 d D . P A 1
H00K H 0.983330 0.107728 0.575676 0.129 Uiso 0.535(3) 1 calc R U P A 1
C00L C 0.9031(15) 0.189(3) 0.7631(12) 0.081(5) Uani 0.535(3) 1 d D U P A 1
H00L H 0.886103 0.209652 0.812182 0.098 Uiso 0.535(3) 1 calc R U P A 1
C00M C 0.3134(3) 0.4531(4) 0.46716(18) 0.0890(9) Uani 1 1 d . . . . .
H00M H 0.336693 0.531881 0.438020 0.107 Uiso 1 1 calc R U . . .
C00N C 0.2153(3) 0.4046(4) 0.43687(18) 0.0928(10) Uani 1 1 d . . . . .
H00N H 0.171445 0.450554 0.387769 0.111 Uiso 1 1 calc R U . . .
C00P C 0.9973(14) 0.188(3) 0.7660(13) 0.091(4) Uani 0.535(3) 1 d D . P A 1
F00Q F 0.7874(3) 0.1254(4) 0.5334(2) 0.1059(13) Uani 0.535(3) 1 d D . P A 1
C00R C 1.0315(11) 0.157(3) 0.7011(11) 0.111(5) Uani 0.535(3) 1 d D . P A 1
H00R H 1.100387 0.155428 0.708779 0.133 Uiso 0.535(3) 1 calc R U P A 1
F00S F 1.0647(3) 0.2050(5) 0.8432(3) 0.1303(17) Uani 0.535(3) 1 d D . P A 1
C0 C 0.8271(8) 0.166(4) 0.6745(16) 0.049(4) Uani 0.465(3) 1 d D . P A 2
C1 C 0.8585(14) 0.152(5) 0.6036(11) 0.061(5) Uani 0.465(3) 1 d D . P A 2
H1 H 0.809780 0.157778 0.550204 0.074 Uiso 0.465(3) 1 calc R U P A 2
C2 C 0.9074(14) 0.167(3) 0.7506(10) 0.055(3) Uani 0.465(3) 1 d D . P A 2
C3 C 1.0114(13) 0.151(3) 0.7562(11) 0.065(3) Uani 0.465(3) 1 d D . P A 2
H3 H 1.062642 0.151089 0.808403 0.078 Uiso 0.465(3) 1 calc R U P A 2
C00S C 1.0318(10) 0.134(3) 0.6806(9) 0.074(3) Uani 0.465(3) 1 d D . P A 2
H00S H 1.098029 0.126627 0.680035 0.088 Uiso 0.465(3) 1 calc R U P A 2
C00Q C 0.9537(12) 0.130(4) 0.6070(11) 0.071(4) Uani 0.465(3) 1 d D . P A 2
F00T F 0.9755(3) 0.1009(6) 0.5333(3) 0.1182(17) Uani 0.465(3) 1 d D . P A 2
F00R F 0.8982(2) 0.1829(5) 0.8293(2) 0.0790(12) Uani 0.465(3) 1 d D . P A 2


_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
N001 C002 1.411(3) . ?
N001 C004 1.421(3) . ?
N001 C005 1.422(3) . ?
C002 C008 1.386(3) . ?
C002 C00A 1.380(3) . ?
C003 C007 1.479(9) . ?
C003 C009 1.379(3) . ?
C003 C00E 1.387(3) . ?
C003 C0 1.512(10) . ?
C004 C006 1.370(3) . ?
C004 C00I 1.380(3) . ?
C005 C00F 1.369(4) . ?
C005 C00H 1.386(3) . ?
C006 H006 0.9300 . ?
C006 C009 1.369(3) . ?
C007 C00G 1.38(2) . ?
C007 C00L 1.38(2) . ?
C008 H008 0.9300 . ?
C008 C00D 1.370(3) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00A C00C 1.375(3) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.370(4) . ?
C00B C00D 1.367(4) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00I 1.371(3) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.370(4) . ?
C00G C00K 1.45(2) . ?
C00G F00Q 1.376(17) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.383(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.360(5) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.370(19) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.30(2) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.362(4) . ?
C00N H00N 0.9300 . ?
C00P C00R 1.331(16) . ?
C00P F00S 1.33(2) . ?
C00R H00R 0.9300 . ?
C0 C1 1.38(2) . ?
C0 C2 1.39(2) . ?
C1 H1 0.9300 . ?
C1 C00Q 1.33(2) . ?
C2 C3 1.43(2) . ?
C2 F00R 1.354(17) . ?
C3 H3 0.9300 . ?
C3 C00S 1.374(17) . ?
C00S H00S 0.9300 . ?
C00S C00Q 1.352(17) . ?
C00Q F00T 1.37(2) . ?

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
C002 N001 C004 118.74(17) . . ?
C002 N001 C005 121.18(18) . . ?
C004 N001 C005 117.68(18) . . ?
C008 C002 N001 119.2(2) . . ?
C00A C002 N001 122.3(2) . . ?
C00A C002 C008 118.5(2) . . ?
C009 C003 C007 118.4(11) . . ?
C009 C003 C00E 116.9(2) . . ?
C009 C003 C0 123.0(11) . . ?
C00E C003 C007 124.5(11) . . ?
C00E C003 C0 120.1(11) . . ?
C006 C004 N001 121.3(2) . . ?
C006 C004 C00I 118.2(2) . . ?
C00I C004 N001 120.5(2) . . ?
C00F C005 N001 121.1(2) . . ?
C00F C005 C00H 119.1(2) . . ?
C00H C005 N001 119.8(2) . . ?
C004 C006 H006 119.6 . . ?
C009 C006 C004 120.9(2) . . ?
C009 C006 H006 119.6 . . ?
C00G C007 C003 117.1(17) . . ?
C00G C007 C00L 119.2(9) . . ?
C00L C007 C003 123.6(17) . . ?
C002 C008 H008 119.7 . . ?
C00D C008 C002 120.7(2) . . ?
C00D C008 H008 119.7 . . ?
C003 C009 H009 119.1 . . ?
C006 C009 C003 121.8(2) . . ?
C006 C009 H009 119.1 . . ?
C002 C00A H00A 119.9 . . ?
C00C C00A C002 120.1(2) . . ?
C00C C00A H00A 119.9 . . ?
C00C C00B H00B 120.4 . . ?
C00D C00B H00B 120.4 . . ?
C00D C00B C00C 119.1(2) . . ?
C00A C00C H00C 119.5 . . ?
C00B C00C C00A 121.0(2) . . ?
C00B C00C H00C 119.5 . . ?
C008 C00D H00D 119.7 . . ?
C00B C00D C008 120.6(2) . . ?
C00B C00D H00D 119.7 . . ?
C003 C00E H00E 119.3 . . ?
C00I C00E C003 121.4(2) . . ?
C00I C00E H00E 119.3 . . ?
C005 C00F H00F 119.7 . . ?
C005 C00F C00M 120.6(3) . . ?
C00M C00F H00F 119.7 . . ?
C007 C00G C00K 118.3(16) . . ?
F00Q C00G C007 123.3(16) . . ?
F00Q C00G C00K 117.6(16) . . ?
C005 C00H H00H 120.4 . . ?
C00J C00H C005 119.2(3) . . ?
C00J C00H H00H 120.4 . . ?
C004 C00I H00I 119.6 . . ?
C00E C00I C004 120.8(2) . . ?
C00E C00I H00I 119.6 . . ?
C00H C00J H00J 119.4 . . ?
C00N C00J C00H 121.2(3) . . ?
C00N C00J H00J 119.4 . . ?
C00G C00K H00K 120.6 . . ?
C00R C00K C00G 118.8(17) . . ?
C00R C00K H00K 120.6 . . ?
C007 C00L H00L 120.3 . . ?
C00P C00L C007 119.4(17) . . ?
C00P C00L H00L 120.3 . . ?
C00F C00M H00M 119.6 . . ?
C00N C00M C00F 120.8(3) . . ?
C00N C00M H00M 119.6 . . ?
C00J C00N C00M 119.1(3) . . ?
C00J C00N H00N 120.4 . . ?
C00M C00N H00N 120.4 . . ?
C00L C00P C00R 126.1(19) . . ?
C00L C00P F00S 115.6(15) . . ?
C00R C00P F00S 117.9(14) . . ?
C00K C00R H00R 120.9 . . ?
C00P C00R C00K 118.2(11) . . ?
C00P C00R H00R 120.9 . . ?
C1 C0 C003 126.5(17) . . ?
C1 C0 C2 112.7(8) . . ?
C2 C0 C003 120.8(17) . . ?
C0 C1 H1 118.0 . . ?
C00Q C1 C0 124.1(15) . . ?
C00Q C1 H1 118.0 . . ?
C0 C2 C3 124.5(14) . . ?
F00R C2 C0 125.0(15) . . ?
F00R C2 C3 110.5(13) . . ?
C2 C3 H3 121.7 . . ?
C00S C3 C2 116.7(15) . . ?
C00S C3 H3 121.7 . . ?
C3 C00S H00S 120.6 . . ?
C00Q C00S C3 118.7(10) . . ?
C00Q C00S H00S 120.6 . . ?
C1 C00Q C00S 123.1(16) . . ?
C1 C00Q F00T 119.3(14) . . ?
C00S C00Q F00T 117.6(13) . . ?

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
N001 C002 C008 C00D -179.9(2) . . . . ?
N001 C002 C00A C00C 179.2(2) . . . . ?
N001 C004 C006 C009 -177.3(2) . . . . ?
N001 C004 C00I C00E 177.4(2) . . . . ?
N001 C005 C00F C00M -179.6(2) . . . . ?
N001 C005 C00H C00J 179.2(2) . . . . ?
C002 N001 C004 C006 -45.8(3) . . . . ?
C002 N001 C004 C00I 134.1(2) . . . . ?
C002 N001 C005 C00F 130.0(3) . . . . ?
C002 N001 C005 C00H -50.1(3) . . . . ?
C002 C008 C00D C00B 0.9(4) . . . . ?
C002 C00A C00C C00B 0.7(4) . . . . ?
C003 C007 C00G C00K 177(3) . . . . ?
C003 C007 C00G F00Q 8(4) . . . . ?
C003 C007 C00L C00P -176(2) . . . . ?
C003 C00E C00I C004 0.5(4) . . . . ?
C003 C0 C1 C00Q -172(3) . . . . ?
C003 C0 C2 C3 175(2) . . . . ?
C003 C0 C2 F00R -5(4) . . . . ?
C004 N001 C002 C008 -42.0(3) . . . . ?
C004 N001 C002 C00A 137.8(2) . . . . ?
C004 N001 C005 C00F -32.2(3) . . . . ?
C004 N001 C005 C00H 147.7(2) . . . . ?
C004 C006 C009 C003 -0.6(3) . . . . ?
C005 N001 C002 C008 156.0(2) . . . . ?
C005 N001 C002 C00A -24.2(3) . . . . ?
C005 N001 C004 C006 116.8(2) . . . . ?
C005 N001 C004 C00I -63.3(3) . . . . ?
C005 C00F C00M C00N 0.3(4) . . . . ?
C005 C00H C00J C00N 0.4(4) . . . . ?
C006 C004 C00I C00E -2.8(4) . . . . ?
C007 C003 C009 C006 -177.0(14) . . . . ?
C007 C003 C00E C00I 176.7(15) . . . . ?
C007 C00G C00K C00R 0(5) . . . . ?
C007 C00L C00P C00R -2(4) . . . . ?
C007 C00L C00P F00S -175(2) . . . . ?
C008 C002 C00A C00C -1.0(3) . . . . ?
C009 C003 C007 C00G -154(2) . . . . ?
C009 C003 C007 C00L 23(3) . . . . ?
C009 C003 C00E C00I 1.7(4) . . . . ?
C009 C003 C0 C1 -145(3) . . . . ?
C009 C003 C0 C2 39(3) . . . . ?
C00A C002 C008 C00D 0.3(3) . . . . ?
C00C C00B C00D C008 -1.2(4) . . . . ?
C00D C00B C00C C00A 0.4(4) . . . . ?
C00E C003 C007 C00G 31(3) . . . . ?
C00E C003 C007 C00L -152(2) . . . . ?
C00E C003 C009 C006 -1.6(3) . . . . ?
C00E C003 C0 C1 33(4) . . . . ?
C00E C003 C0 C2 -144(2) . . . . ?
C00F C005 C00H C00J -0.9(4) . . . . ?
C00F C00M C00N C00J -0.8(5) . . . . ?
C00G C007 C00L C00P 0(4) . . . . ?
C00G C00K C00R C00P -1(4) . . . . ?
C00H C005 C00F C00M 0.5(4) . . . . ?
C00H C00J C00N C00M 0.4(4) . . . . ?
C00I C004 C006 C009 2.8(3) . . . . ?
C00L C007 C00G C00K 0(5) . . . . ?
C00L C007 C00G F00Q -169(3) . . . . ?
C00L C00P C00R C00K 2(4) . . . . ?
F00Q C00G C00K C00R 170(3) . . . . ?
F00S C00P C00R C00K 175(2) . . . . ?
C0 C003 C009 C006 176.1(15) . . . . ?
C0 C003 C00E C00I -176.1(15) . . . . ?
C0 C1 C00Q C00S -7(6) . . . . ?
C0 C1 C00Q F00T 173(3) . . . . ?
C0 C2 C3 C00S 1(3) . . . . ?
C1 C0 C2 C3 -2(4) . . . . ?
C1 C0 C2 F00R 179(2) . . . . ?
C2 C0 C1 C00Q 5(5) . . . . ?
C2 C3 C00S C00Q -2(3) . . . . ?
C3 C00S C00Q C1 5(4) . . . . ?
C3 C00S C00Q F00T -175(2) . . . . ?
F00R C2 C3 C00S -179.8(17) . . . . ?

_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_zjq
_database_code_depnum_ccdc_archive 'CCDC 2435306'
loop_
_audit_author_name
_audit_author_address
'yuanji ye'
;Fuzhou University
China
;
_audit_update_record             
;
2025-10-03 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 N2 S'
_chemical_formula_sum            'C36 H30 N2 S'
_chemical_formula_weight         522.68
_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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9366(5)
_cell_length_b                   11.8199(6)
_cell_length_c                   13.6415(6)
_cell_angle_alpha                107.883(4)
_cell_angle_beta                 93.526(4)
_cell_angle_gamma                102.120(4)
_cell_volume                     1328.42(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5630
_cell_measurement_theta_min      2.7450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23501
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23344
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -17.00   0.50    4.00    --   -9.40  52.00  55.00   52
  2  ω    -85.00 -55.00   0.50    4.00    --   -9.40  52.00  55.00   60
  3  ω     62.00  88.00   0.50    4.00    --    5.00  52.00  55.00   52
  4  ω    -52.00   6.00   0.50    4.00    --    5.00  52.00  55.00  116
  5  ω    -99.00  80.00   0.50    4.00    --   -9.40  55.00-120.00  358
  6  ω    -33.00  80.00   0.50    4.00    --   -9.40  55.00 -60.00  226
  7  ω      1.00  37.00   0.50    4.00    --   -9.40  55.00   0.00   72
  8  ω    -79.00 -48.00   0.50    4.00    --   -9.40  55.00   0.00   62
  9  ω    -98.00 -40.00   0.50    4.00    --   -9.40  55.00 -60.00  116
 10  ω    -14.00  80.00   0.50    4.00    --   -9.40  55.00  90.00  188
 11  ω     -3.00  22.00   0.50    4.00    --   -9.40  43.00  30.00   50
 12  ω     55.00  80.00   0.50    4.00    --   -9.40  52.00  55.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0481198000
_diffrn_orient_matrix_UB_12      0.0149893000
_diffrn_orient_matrix_UB_13      -0.0358845000
_diffrn_orient_matrix_UB_21      0.0031659000
_diffrn_orient_matrix_UB_22      0.0629801000
_diffrn_orient_matrix_UB_23      0.0242324000
_diffrn_orient_matrix_UB_31      0.0662399000
_diffrn_orient_matrix_UB_32      0.0054623000
_diffrn_orient_matrix_UB_33      0.0341451000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4171
_reflns_number_total             6209
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0064(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      0.996
_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)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1511
_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:
 C005(H005), C007(H007), C00F(H00F), C00I(H00I), C00J(H00J), C00M(H00M),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C011(H011), C012(H012), C013(H013)
2.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Y(H00D,H00E,H00G), C00Z(H00H,H00K,H00L), C010(H01A,
 H01B,H01C)
;
_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
S001 S 0.30465(5) 0.52318(5) 0.52008(4) 0.03124(17) Uani 1 1 d . . . . .
N002 N 0.17045(17) 0.59435(15) 0.54853(12) 0.0264(4) Uani 1 1 d . . . . .
N003 N 0.39658(17) 0.59573(15) 0.45075(12) 0.0264(4) Uani 1 1 d . . . . .
C004 C -0.03683(19) 0.77124(16) 0.56715(14) 0.0217(4) Uani 1 1 d . . . . .
C005 C -0.03697(19) 0.74634(17) 0.66130(14) 0.0226(4) Uani 1 1 d . . . . .
H005 H 0.045371 0.721360 0.686080 0.027 Uiso 1 1 calc R U . . .
C006 C 0.09627(19) 0.76673(17) 0.50741(14) 0.0217(4) Uani 1 1 d . . . . .
C007 C -0.1643(2) 0.80555(17) 0.53036(14) 0.0235(4) Uani 1 1 d . . . . .
H007 H -0.165960 0.820696 0.467362 0.028 Uiso 1 1 calc R U . . .
C008 C 0.6966(2) 0.70071(17) 0.24567(14) 0.0218(4) Uani 1 1 d . . . . .
C009 C -0.16023(19) 0.75910(17) 0.71728(14) 0.0214(4) Uani 1 1 d . . . . .
C00A C 0.19108(19) 0.68191(17) 0.50301(13) 0.0218(4) Uani 1 1 d . . . . .
C00B C 0.7776(2) 0.81899(17) 0.25384(14) 0.0223(4) Uani 1 1 d . . . . .
C00C C -0.28566(19) 0.79466(16) 0.67918(14) 0.0230(4) Uani 1 1 d . . . . .
C00D C 0.3639(2) 0.77079(17) 0.39416(14) 0.0232(4) Uani 1 1 d . . . . .
C00E C 0.5056(2) 0.78348(17) 0.34251(14) 0.0233(4) Uani 1 1 d . . . . .
C00F C 0.5621(2) 0.68245(18) 0.28950(14) 0.0239(4) Uani 1 1 d . . . . .
H00F H 0.509253 0.603601 0.283941 0.029 Uiso 1 1 calc R U . . .
C00G C 0.32165(19) 0.68232(17) 0.44576(14) 0.0219(4) Uani 1 1 d . . . . .
C00H C 0.9207(2) 0.81069(17) 0.20711(14) 0.0225(4) Uani 1 1 d . . . . .
C00I C 0.1388(2) 0.84662(18) 0.45385(14) 0.0249(4) Uani 1 1 d . . . . .
H00I H 0.079484 0.902404 0.453416 0.030 Uiso 1 1 calc R U . . .
C00J C -0.2881(2) 0.81737(17) 0.58595(14) 0.0245(4) Uani 1 1 d . . . . .
H00J H -0.371841 0.840367 0.560617 0.029 Uiso 1 1 calc R U . . .
C00K C 0.9240(2) 0.68686(18) 0.16972(14) 0.0234(4) Uani 1 1 d . . . . .
C00L C -0.1825(2) 0.74104(18) 0.82154(14) 0.0260(4) Uani 1 1 d . . . . .
C00M C 0.5880(2) 0.90084(18) 0.34920(15) 0.0276(4) Uani 1 1 d . . . . .
H00M H 0.551058 0.968107 0.384123 0.033 Uiso 1 1 calc R U . . .
C00N C -0.3944(2) 0.80627(17) 0.75601(15) 0.0264(4) Uani 1 1 d . . . . .
C00O C 0.7787(2) 0.60519(17) 0.18626(14) 0.0241(4) Uani 1 1 d . . . . .
C00P C 0.7226(2) 0.91969(18) 0.30545(15) 0.0265(4) Uani 1 1 d . . . . .
H00P H 0.775377 0.998391 0.310487 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.2684(2) 0.84868(18) 0.39912(14) 0.0250(4) Uani 1 1 d . . . . .
H00Q H 0.289855 0.905864 0.364743 0.030 Uiso 1 1 calc R U . . .
C00R C 1.0422(2) 0.90156(18) 0.20068(14) 0.0265(4) Uani 1 1 d . . . . .
H00R H 1.039478 0.983570 0.226011 0.032 Uiso 1 1 calc R U . . .
C00S C -0.3323(2) 0.78119(18) 0.84151(15) 0.0279(4) Uani 1 1 d . . . . .
C00T C 1.0513(2) 0.65412(19) 0.12566(15) 0.0291(5) Uani 1 1 d . . . . .
H00T H 1.054924 0.572297 0.100447 0.035 Uiso 1 1 calc R U . . .
C00U C 1.1728(2) 0.7454(2) 0.11993(16) 0.0314(5) Uani 1 1 d . . . . .
H00U H 1.259146 0.724387 0.091623 0.038 Uiso 1 1 calc R U . . .
C00V C 1.1678(2) 0.86766(19) 0.15570(15) 0.0297(5) Uani 1 1 d . . . . .
H00V H 1.249385 0.927308 0.149441 0.036 Uiso 1 1 calc R U . . .
C00W C -0.5320(2) 0.8432(2) 0.75662(18) 0.0358(5) Uani 1 1 d . . . . .
H00W H -0.573918 0.858206 0.699118 0.043 Uiso 1 1 calc R U . . .
C00X C 0.6813(2) 0.52391(19) 0.08279(16) 0.0348(5) Uani 1 1 d . . . . .
H00A H 0.589118 0.475294 0.095764 0.052 Uiso 1 1 calc R U . . .
H00B H 0.739665 0.471039 0.042924 0.052 Uiso 1 1 calc R U . . .
H00C H 0.653878 0.574380 0.044709 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.8150(2) 0.5258(2) 0.25028(17) 0.0351(5) Uani 1 1 d . . . . .
H00D H 0.880070 0.576888 0.313741 0.053 Uiso 1 1 calc R U . . .
H00E H 0.867229 0.467225 0.211077 0.053 Uiso 1 1 calc R U . . .
H00G H 0.720563 0.483466 0.266159 0.053 Uiso 1 1 calc R U . . .
C00Z C -0.2052(2) 0.6049(2) 0.81088(18) 0.0383(5) Uani 1 1 d . . . . .
H00H H -0.289288 0.556829 0.757154 0.057 Uiso 1 1 calc R U . . .
H00K H -0.228125 0.593626 0.875575 0.057 Uiso 1 1 calc R U . . .
H00L H -0.112466 0.579324 0.793251 0.057 Uiso 1 1 calc R U . . .
C010 C -0.0493(2) 0.8188(2) 0.90682(16) 0.0415(6) Uani 1 1 d . . . . .
H01A H 0.042454 0.790393 0.891731 0.062 Uiso 1 1 calc R U . . .
H01B H -0.074783 0.812006 0.972471 0.062 Uiso 1 1 calc R U . . .
H01C H -0.031881 0.902831 0.909920 0.062 Uiso 1 1 calc R U . . .
C011 C -0.4072(3) 0.7948(2) 0.92889(18) 0.0399(5) Uani 1 1 d . . . . .
H011 H -0.367192 0.777985 0.986014 0.048 Uiso 1 1 calc R U . . .
C012 C -0.6054(3) 0.8572(2) 0.8443(2) 0.0444(6) Uani 1 1 d . . . . .
H012 H -0.697356 0.882341 0.846038 0.053 Uiso 1 1 calc R U . . .
C013 C -0.5433(3) 0.8340(2) 0.9294(2) 0.0476(6) Uani 1 1 d . . . . .
H013 H -0.593610 0.844954 0.988108 0.057 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
S001 N002 1.6053(15) . ?
S001 N003 1.6133(16) . ?
N002 C00A 1.349(2) . ?
N003 C00G 1.351(2) . ?
C004 C005 1.403(2) . ?
C004 C006 1.484(2) . ?
C004 C007 1.401(2) . ?
C005 H005 0.9300 . ?
C005 C009 1.386(2) . ?
C006 C00A 1.433(2) . ?
C006 C00I 1.370(3) . ?
C007 H007 0.9300 . ?
C007 C00J 1.386(2) . ?
C008 C00B 1.400(3) . ?
C008 C00F 1.381(2) . ?
C008 C00O 1.526(2) . ?
C009 C00C 1.401(2) . ?
C009 C00L 1.520(2) . ?
C00A C00G 1.443(2) . ?
C00B C00H 1.472(2) . ?
C00B C00P 1.388(3) . ?
C00C C00J 1.378(3) . ?
C00C C00N 1.468(2) . ?
C00D C00E 1.489(2) . ?
C00D C00G 1.432(3) . ?
C00D C00Q 1.371(2) . ?
C00E C00F 1.404(2) . ?
C00E C00M 1.400(3) . ?
C00F H00F 0.9300 . ?
C00H C00K 1.402(3) . ?
C00H C00R 1.385(3) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.416(2) . ?
C00J H00J 0.9300 . ?
C00K C00O 1.520(3) . ?
C00K C00T 1.390(2) . ?
C00L C00S 1.524(2) . ?
C00L C00Z 1.538(3) . ?
C00L C010 1.526(3) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.382(2) . ?
C00N C00S 1.399(3) . ?
C00N C00W 1.388(3) . ?
C00O C00X 1.529(3) . ?
C00O C00Y 1.531(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00V 1.385(2) . ?
C00S C011 1.386(3) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.385(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.387(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C012 1.382(3) . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00Y H00D 0.9600 . ?
C00Y H00E 0.9600 . ?
C00Y H00G 0.9600 . ?
C00Z H00H 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00L 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H011 0.9300 . ?
C011 C013 1.390(3) . ?
C012 H012 0.9300 . ?
C012 C013 1.382(3) . ?
C013 H013 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
N002 S001 N003 101.30(8) . . ?
C00A N002 S001 106.73(12) . . ?
C00G N003 S001 106.41(11) . . ?
C005 C004 C006 122.09(15) . . ?
C007 C004 C005 118.83(15) . . ?
C007 C004 C006 119.04(16) . . ?
C004 C005 H005 120.1 . . ?
C009 C005 C004 119.80(15) . . ?
C009 C005 H005 120.1 . . ?
C00A C006 C004 123.24(16) . . ?
C00I C006 C004 121.52(16) . . ?
C00I C006 C00A 115.23(15) . . ?
C004 C007 H007 119.3 . . ?
C00J C007 C004 121.34(17) . . ?
C00J C007 H007 119.3 . . ?
C00B C008 C00O 110.92(15) . . ?
C00F C008 C00B 120.71(16) . . ?
C00F C008 C00O 128.36(17) . . ?
C005 C009 C00C 120.18(17) . . ?
C005 C009 C00L 128.77(15) . . ?
C00C C009 C00L 111.04(15) . . ?
N002 C00A C006 125.73(15) . . ?
N002 C00A C00G 112.78(15) . . ?
C006 C00A C00G 121.48(17) . . ?
C008 C00B C00H 108.51(16) . . ?
C00P C00B C008 120.23(16) . . ?
C00P C00B C00H 131.14(17) . . ?
C009 C00C C00N 108.35(16) . . ?
C00J C00C C009 120.57(16) . . ?
C00J C00C C00N 131.02(16) . . ?
C00G C00D C00E 123.31(16) . . ?
C00Q C00D C00E 121.10(17) . . ?
C00Q C00D C00G 115.52(15) . . ?
C00F C00E C00D 122.54(17) . . ?
C00M C00E C00D 118.82(16) . . ?
C00M C00E C00F 118.62(16) . . ?
C008 C00F C00E 119.70(18) . . ?
C008 C00F H00F 120.1 . . ?
C00E C00F H00F 120.1 . . ?
N003 C00G C00A 112.78(16) . . ?
N003 C00G C00D 126.35(15) . . ?
C00D C00G C00A 120.83(16) . . ?
C00K C00H C00B 108.03(16) . . ?
C00R C00H C00B 130.70(17) . . ?
C00R C00H C00K 121.20(16) . . ?
C006 C00I H00I 118.3 . . ?
C006 C00I C00Q 123.43(17) . . ?
C00Q C00I H00I 118.3 . . ?
C007 C00J H00J 120.4 . . ?
C00C C00J C007 119.27(16) . . ?
C00C C00J H00J 120.4 . . ?
C00H C00K C00O 111.37(15) . . ?
C00T C00K C00H 119.65(17) . . ?
C00T C00K C00O 128.97(17) . . ?
C009 C00L C00S 101.03(14) . . ?
C009 C00L C00Z 110.26(16) . . ?
C009 C00L C010 112.80(16) . . ?
C00S C00L C00Z 110.36(16) . . ?
C00S C00L C010 111.99(16) . . ?
C010 C00L C00Z 110.12(17) . . ?
C00E C00M H00M 119.0 . . ?
C00P C00M C00E 121.95(17) . . ?
C00P C00M H00M 119.0 . . ?
C00S C00N C00C 108.34(15) . . ?
C00W C00N C00C 130.63(19) . . ?
C00W C00N C00S 120.88(17) . . ?
C008 C00O C00X 110.64(15) . . ?
C008 C00O C00Y 111.53(15) . . ?
C00K C00O C008 100.97(15) . . ?
C00K C00O C00X 111.40(15) . . ?
C00K C00O C00Y 112.24(15) . . ?
C00X C00O C00Y 109.82(17) . . ?
C00B C00P H00P 120.6 . . ?
C00M C00P C00B 118.79(18) . . ?
C00M C00P H00P 120.6 . . ?
C00D C00Q C00I 123.43(17) . . ?
C00D C00Q H00Q 118.3 . . ?
C00I C00Q H00Q 118.3 . . ?
C00H C00R H00R 120.7 . . ?
C00V C00R C00H 118.59(18) . . ?
C00V C00R H00R 120.7 . . ?
C00N C00S C00L 110.96(15) . . ?
C011 C00S C00L 129.07(19) . . ?
C011 C00S C00N 119.97(18) . . ?
C00K C00T H00T 120.6 . . ?
C00U C00T C00K 118.90(18) . . ?
C00U C00T H00T 120.6 . . ?
C00T C00U H00U 119.4 . . ?
C00T C00U C00V 121.13(17) . . ?
C00V C00U H00U 119.4 . . ?
C00R C00V C00U 120.51(18) . . ?
C00R C00V H00V 119.7 . . ?
C00U C00V H00V 119.7 . . ?
C00N C00W H00W 120.6 . . ?
C012 C00W C00N 118.7(2) . . ?
C012 C00W H00W 120.6 . . ?
C00O C00X H00A 109.5 . . ?
C00O C00X H00B 109.5 . . ?
C00O C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C00O C00Y H00D 109.5 . . ?
C00O C00Y H00E 109.5 . . ?
C00O C00Y H00G 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00G 109.5 . . ?
H00E C00Y H00G 109.5 . . ?
C00L C00Z H00H 109.5 . . ?
C00L C00Z H00K 109.5 . . ?
C00L C00Z H00L 109.5 . . ?
H00H C00Z H00K 109.5 . . ?
H00H C00Z H00L 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
C00L C010 H01A 109.5 . . ?
C00L C010 H01B 109.5 . . ?
C00L C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00S C011 H011 120.7 . . ?
C00S C011 C013 118.6(2) . . ?
C013 C011 H011 120.7 . . ?
C00W C012 H012 119.7 . . ?
C013 C012 C00W 120.5(2) . . ?
C013 C012 H012 119.7 . . ?
C011 C013 H013 119.4 . . ?
C012 C013 C011 121.23(19) . . ?
C012 C013 H013 119.4 . . ?

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
S001 N002 C00A C006 179.47(15) . . . . ?
S001 N002 C00A C00G 0.18(19) . . . . ?
S001 N003 C00G C00A 0.77(19) . . . . ?
S001 N003 C00G C00D 178.51(16) . . . . ?
N002 S001 N003 C00G -0.61(14) . . . . ?
N002 C00A C00G N003 -0.6(2) . . . . ?
N002 C00A C00G C00D -178.52(17) . . . . ?
N003 S001 N002 C00A 0.25(15) . . . . ?
C004 C005 C009 C00C 1.1(3) . . . . ?
C004 C005 C009 C00L -177.98(18) . . . . ?
C004 C006 C00A N002 2.1(3) . . . . ?
C004 C006 C00A C00G -178.64(16) . . . . ?
C004 C006 C00I C00Q 177.51(17) . . . . ?
C004 C007 C00J C00C -0.1(3) . . . . ?
C005 C004 C006 C00A 34.3(3) . . . . ?
C005 C004 C006 C00I -144.32(19) . . . . ?
C005 C004 C007 C00J 1.2(3) . . . . ?
C005 C009 C00C C00J 0.0(3) . . . . ?
C005 C009 C00C C00N -177.37(17) . . . . ?
C005 C009 C00L C00S 174.87(19) . . . . ?
C005 C009 C00L C00Z -68.4(2) . . . . ?
C005 C009 C00L C010 55.2(3) . . . . ?
C006 C004 C005 C009 176.07(17) . . . . ?
C006 C004 C007 C00J -176.62(17) . . . . ?
C006 C00A C00G N003 -179.97(16) . . . . ?
C006 C00A C00G C00D 2.2(3) . . . . ?
C006 C00I C00Q C00D 0.1(3) . . . . ?
C007 C004 C005 C009 -1.7(3) . . . . ?
C007 C004 C006 C00A -148.00(18) . . . . ?
C007 C004 C006 C00I 33.4(3) . . . . ?
C008 C00B C00H C00K 0.8(2) . . . . ?
C008 C00B C00H C00R -176.31(18) . . . . ?
C008 C00B C00P C00M 0.7(3) . . . . ?
C009 C00C C00J C007 -0.5(3) . . . . ?
C009 C00C C00N C00S 1.7(2) . . . . ?
C009 C00C C00N C00W 177.3(2) . . . . ?
C009 C00L C00S C00N 5.4(2) . . . . ?
C009 C00L C00S C011 -174.4(2) . . . . ?
C00A C006 C00I C00Q -1.2(3) . . . . ?
C00B C008 C00F C00E 0.3(3) . . . . ?
C00B C008 C00O C00K 4.35(19) . . . . ?
C00B C008 C00O C00X -113.69(17) . . . . ?
C00B C008 C00O C00Y 123.76(17) . . . . ?
C00B C00H C00K C00O 2.1(2) . . . . ?
C00B C00H C00K C00T -177.17(16) . . . . ?
C00B C00H C00R C00V 177.13(18) . . . . ?
C00C C009 C00L C00S -4.3(2) . . . . ?
C00C C009 C00L C00Z 112.43(18) . . . . ?
C00C C009 C00L C010 -124.01(18) . . . . ?
C00C C00N C00S C00L -4.6(2) . . . . ?
C00C C00N C00S C011 175.19(19) . . . . ?
C00C C00N C00W C012 -173.9(2) . . . . ?
C00D C00E C00F C008 -178.22(17) . . . . ?
C00D C00E C00M C00P 178.31(17) . . . . ?
C00E C00D C00G N003 -3.6(3) . . . . ?
C00E C00D C00G C00A 174.00(16) . . . . ?
C00E C00D C00Q C00I -175.12(17) . . . . ?
C00E C00M C00P C00B -0.3(3) . . . . ?
C00F C008 C00B C00H 175.80(16) . . . . ?
C00F C008 C00B C00P -0.7(3) . . . . ?
C00F C008 C00O C00K -174.74(18) . . . . ?
C00F C008 C00O C00X 67.2(2) . . . . ?
C00F C008 C00O C00Y -55.3(3) . . . . ?
C00F C00E C00M C00P -0.1(3) . . . . ?
C00G C00D C00E C00F 36.0(3) . . . . ?
C00G C00D C00E C00M -142.36(19) . . . . ?
C00G C00D C00Q C00I 2.0(3) . . . . ?
C00H C00B C00P C00M -174.86(18) . . . . ?
C00H C00K C00O C008 -3.87(19) . . . . ?
C00H C00K C00O C00X 113.62(17) . . . . ?
C00H C00K C00O C00Y -122.76(18) . . . . ?
C00H C00K C00T C00U 0.1(3) . . . . ?
C00H C00R C00V C00U -1.3(3) . . . . ?
C00I C006 C00A N002 -179.21(18) . . . . ?
C00I C006 C00A C00G 0.0(3) . . . . ?
C00J C00C C00N C00S -175.3(2) . . . . ?
C00J C00C C00N C00W 0.3(4) . . . . ?
C00K C00H C00R C00V 0.4(3) . . . . ?
C00K C00T C00U C00V -1.1(3) . . . . ?
C00L C009 C00C C00J 179.23(17) . . . . ?
C00L C009 C00C C00N 1.9(2) . . . . ?
C00L C00S C011 C013 179.4(2) . . . . ?
C00M C00E C00F C008 0.1(3) . . . . ?
C00N C00C C00J C007 176.19(19) . . . . ?
C00N C00S C011 C013 -0.3(3) . . . . ?
C00N C00W C012 C013 -0.4(4) . . . . ?
C00O C008 C00B C00H -3.4(2) . . . . ?
C00O C008 C00B C00P -179.84(16) . . . . ?
C00O C008 C00F C00E 179.28(17) . . . . ?
C00O C00K C00T C00U -179.07(18) . . . . ?
C00P C00B C00H C00K 176.72(19) . . . . ?
C00P C00B C00H C00R -0.4(3) . . . . ?
C00Q C00D C00E C00F -147.12(18) . . . . ?
C00Q C00D C00E C00M 34.5(3) . . . . ?
C00Q C00D C00G N003 179.37(17) . . . . ?
C00Q C00D C00G C00A -3.1(3) . . . . ?
C00R C00H C00K C00O 179.56(16) . . . . ?
C00R C00H C00K C00T 0.3(3) . . . . ?
C00S C00N C00W C012 1.3(3) . . . . ?
C00S C011 C013 C012 1.2(4) . . . . ?
C00T C00K C00O C008 175.35(18) . . . . ?
C00T C00K C00O C00X -67.2(2) . . . . ?
C00T C00K C00O C00Y 56.5(3) . . . . ?
C00T C00U C00V C00R 1.7(3) . . . . ?
C00W C00N C00S C00L 179.29(18) . . . . ?
C00W C00N C00S C011 -0.9(3) . . . . ?
C00W C012 C013 C011 -0.8(4) . . . . ?
C00Z C00L C00S C00N -111.28(19) . . . . ?
C00Z C00L C00S C011 69.0(3) . . . . ?
C010 C00L C00S C00N 125.66(19) . . . . ?
C010 C00L C00S C011 -54.1(3) . . . . ?

_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 7.708
_oxdiff_exptl_absorpt_empirical_full_min 0.507
