# Supplementary Information (SI) for ChemComm.
# 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_np_bop-oh_auto
_database_code_depnum_ccdc_archive 'CCDC 2498676'
loop_
_audit_author_name
_audit_author_address
BOP
;China Three Gorge University
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 N2 O'
_chemical_formula_sum            'C17 H12 N2 O'
_chemical_formula_weight         260.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   5.1777(2)
_cell_length_b                   19.0358(12)
_cell_length_c                   24.8301(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2447.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      71.5400
_cell_measurement_theta_min      4.5700
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
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    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16744
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.869
_diffrn_reflns_theta_min         4.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   0.50    0.50    --   61.94-125.00   0.00   52
  2  ω     26.00  77.00   0.50    0.50    --   61.94-125.00  30.00  102
  3  ω     28.00  77.00   0.50    0.50    --   61.94-125.00  60.00   98
  4  ω     31.00  76.00   0.50    0.50    --   61.94-125.00  90.00   90
  5  ω     26.00  52.00   0.50    0.50    --   61.94-125.00 150.00   52
  6  ω     47.00  81.00   0.50    0.50    --   71.27-125.00  90.00   68
  7  ω     51.00  84.00   0.50    0.50    --   71.27-125.00  30.00   66
  8  ω     65.00  90.00   0.50    0.50    --   74.13-125.00  30.00   50
  9  ω     63.00  90.00   0.50    0.50    --   74.13-125.00  60.00   54
 10  ω     42.00  73.00   0.50    0.50    --   74.13-125.00   0.00   62
 11  ω     50.00  85.00   0.50    0.50    --   74.13-125.00 -30.00   70
 12  ω     51.00  89.00   0.50    0.50    --   74.13-125.00-180.00   76
 13  ω     27.00  52.00   0.50    0.50    --   14.00  16.00 -57.29   50
 14  ω     57.00  84.00   0.50    0.50    --   61.94  15.00 -60.00   54
 15  ω     55.00  95.00   0.50    0.50    --   61.94  15.00   0.00   80
 16  ω     58.00  84.00   0.50    0.50    --   61.94  15.00  60.00   52
 17  ω     64.00  94.00   0.50    0.50    --   61.94  15.00 120.00   60
 18  ω     62.00  88.00   0.50    0.50    --   61.94  15.00 150.00   52
 19  ω     61.00  86.00   0.50    0.50    --   61.94  15.00  30.00   50
 20  ω     71.00  97.00   0.50    0.50    --   71.27  15.00 120.00   52
 21  ω     62.00  94.00   0.50    0.50    --   61.94  15.00 -90.00   64
 22  ω     57.00  98.00   0.50    0.50    --   61.94  15.00-120.00   82
 23  ω     60.00  88.00   0.50    0.50    --   61.94  15.00-150.00   56
 24  ω     80.00 106.00   0.50    0.50    --   71.27  15.00-150.00   52
 25  ω     67.00 106.00   0.50    0.50    --   74.13  15.00-180.00   78
 26  ω     73.00  99.00   0.50    0.50    --   74.13  15.00-150.00   52
 27  ω     78.00 112.00   0.50    0.50    --   74.13  15.00-120.00   68
 28  ω     69.00 108.00   0.50    0.50    --   74.13  15.00 -60.00   78
 29  ω     77.00 115.00   0.50    0.50    --   74.13  15.00 -30.00   76
 30  ω     68.00 107.00   0.50    0.50    --   74.13  15.00  60.00   78
 31  ω     75.00 103.00   0.50    0.50    --   74.13  15.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0868139000
_diffrn_orient_matrix_UB_12      -0.0683858000
_diffrn_orient_matrix_UB_13      0.0277049000
_diffrn_orient_matrix_UB_21      0.0021595000
_diffrn_orient_matrix_UB_22      -0.0375655000
_diffrn_orient_matrix_UB_23      -0.0550018000
_diffrn_orient_matrix_UB_31      0.2846574000
_diffrn_orient_matrix_UB_32      0.0212130000
_diffrn_orient_matrix_UB_33      -0.0079771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2153
_reflns_number_total             2344
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.1024
_refine_ls_restrained_S_all      1.319
_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)+(0.0736P)²+4.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C2(H2a), C1(H1a), C6(H6), C3(H3), C9(H9), C15(H15), C13(H13),
 C11(H11), C14(H14), C10(H10)
;
_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
O1 O 0.2622(5) 0.72228(13) 0.71308(10) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.6647(7) 0.64849(16) 0.67123(13) 0.0286(8) Uani 1 1 d . . . . .
H2 H 0.599763 0.655662 0.703521 0.034 Uiso 1 1 calc R U . . .
N1 N -0.1509(7) 0.81408(16) 0.69986(12) 0.0276(8) Uani 1 1 d . . . . .
H1 H -0.160431 0.790989 0.730495 0.033 Uiso 1 1 calc R U . . .
C2 C -0.2317(8) 0.89142(19) 0.63490(15) 0.0290(9) Uani 1 1 d . . . . .
H2A H -0.306171 0.929124 0.615221 0.035 Uiso 1 1 calc R U . . .
C1 C -0.3082(8) 0.86750(19) 0.68500(16) 0.0292(9) Uani 1 1 d . . . . .
H1A H -0.447880 0.885550 0.705588 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3807(8) 0.72874(19) 0.62118(15) 0.0280(9) Uani 1 1 d . . . . .
H6 H 0.341825 0.748763 0.587079 0.034 Uiso 1 1 calc R U . . .
C3 C -0.0240(8) 0.84958(19) 0.61873(15) 0.0271(9) Uani 1 1 d . . . . .
H3 H 0.067076 0.853234 0.585640 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8661(8) 0.60213(19) 0.66016(15) 0.0266(9) Uani 1 1 d . . . . .
C4 C 0.0256(8) 0.80149(19) 0.65983(15) 0.0268(9) Uani 1 1 d . . . . .
C7 C 0.5794(8) 0.68200(19) 0.62472(15) 0.0268(9) Uani 1 1 d . . . . .
C5 C 0.2272(7) 0.74901(19) 0.66694(14) 0.0259(8) Uani 1 1 d . . . . .
C9 C 0.7691(9) 0.6705(2) 0.52641(16) 0.0322(9) Uani 1 1 d . . . . .
H9 H 0.659434 0.703535 0.509126 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0139(8) 0.55774(19) 0.69033(16) 0.0312(9) Uani 1 1 d . . . . .
H15 H 0.987116 0.553208 0.728018 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7459(8) 0.6554(2) 0.58082(16) 0.0283(9) Uani 1 1 d . . . . .
C12 C 1.1050(8) 0.5695(2) 0.57695(16) 0.0288(9) Uani 1 1 d . . . . .
C13 C 1.2563(8) 0.5235(2) 0.60897(16) 0.0330(10) Uani 1 1 d . . . . .
H13 H 1.389534 0.496282 0.592945 0.040 Uiso 1 1 calc R U . . .
C11 C 1.1256(8) 0.5850(2) 0.52117(16) 0.0332(10) Uani 1 1 d . . . . .
H11 H 1.250950 0.561469 0.499851 0.040 Uiso 1 1 calc R U . . .
C14 C 1.2088(8) 0.5185(2) 0.66366(17) 0.0332(10) Uani 1 1 d . . . . .
H14 H 1.311754 0.487309 0.684404 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9114(8) 0.60717(19) 0.60402(15) 0.0272(9) Uani 1 1 d . . . . .
C10 C 0.9656(9) 0.6340(2) 0.49781(17) 0.0343(10) Uani 1 1 d . . . . .
H10 H 0.987367 0.643912 0.460588 0.041 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
O1 C5 1.267(4) . ?
N2 H2 0.8800 . ?
N2 C16 1.393(5) . ?
N2 C7 1.391(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.354(5) . ?
N1 C4 1.371(5) . ?
C2 H2A 0.9500 . ?
C2 C1 1.383(5) . ?
C2 C3 1.397(6) . ?
C1 H1A 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.363(6) . ?
C6 C5 1.439(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C16 C15 1.364(5) . ?
C16 C17 1.417(5) . ?
C4 C5 1.455(5) . ?
C7 C8 1.479(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(5) . ?
C9 C10 1.422(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.419(6) . ?
C8 C17 1.381(5) . ?
C12 C13 1.418(6) . ?
C12 C11 1.420(6) . ?
C12 C17 1.404(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(6) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N2 H2 124.3 . . ?
C7 N2 H2 124.3 . . ?
C7 N2 C16 111.3(3) . . ?
C1 N1 H1 125.2 . . ?
C1 N1 C4 109.6(3) . . ?
C4 N1 H1 125.2 . . ?
C1 C2 H2A 126.5 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2A 126.5 . . ?
N1 C1 C2 108.7(4) . . ?
N1 C1 H1A 125.7 . . ?
C2 C1 H1A 125.7 . . ?
C7 C6 H6 118.6 . . ?
C7 C6 C5 122.7(4) . . ?
C5 C6 H6 118.6 . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
N2 C16 C17 106.0(3) . . ?
C15 C16 N2 134.7(4) . . ?
C15 C16 C17 119.3(4) . . ?
N1 C4 C3 107.0(3) . . ?
N1 C4 C5 120.6(3) . . ?
C3 C4 C5 132.2(4) . . ?
N2 C7 C8 105.6(3) . . ?
C6 C7 N2 126.3(4) . . ?
C6 C7 C8 128.0(4) . . ?
O1 C5 C6 121.8(3) . . ?
O1 C5 C4 119.2(3) . . ?
C6 C5 C4 118.9(3) . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.6(4) . . ?
C10 C9 H9 121.7 . . ?
C16 C15 H15 121.0 . . ?
C16 C15 C14 117.9(4) . . ?
C14 C15 H15 121.0 . . ?
C9 C8 C7 134.2(4) . . ?
C17 C8 C7 106.4(3) . . ?
C17 C8 C9 119.4(4) . . ?
C13 C12 C11 129.3(4) . . ?
C17 C12 C13 116.2(4) . . ?
C17 C12 C11 114.4(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C15 C14 H14 118.4 . . ?
C13 C14 C15 123.3(4) . . ?
C13 C14 H14 118.4 . . ?
C8 C17 C16 110.6(4) . . ?
C8 C17 C12 125.6(4) . . ?
C12 C17 C16 123.7(4) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 C9 123.5(4) . . ?
C11 C10 H10 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C16 C15 C14 -179.1(4) . . . . ?
N2 C16 C17 C8 0.5(4) . . . . ?
N2 C16 C17 C12 178.5(3) . . . . ?
N2 C7 C8 C9 -176.0(4) . . . . ?
N2 C7 C8 C17 1.5(4) . . . . ?
N1 C4 C5 O1 -10.3(6) . . . . ?
N1 C4 C5 C6 169.5(3) . . . . ?
C2 C3 C4 N1 0.4(4) . . . . ?
C2 C3 C4 C5 -175.1(4) . . . . ?
C1 N1 C4 C3 0.4(4) . . . . ?
C1 N1 C4 C5 176.6(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C6 C7 C8 C9 4.9(7) . . . . ?
C6 C7 C8 C17 -177.6(4) . . . . ?
C3 C2 C1 N1 1.3(4) . . . . ?
C3 C4 C5 O1 164.8(4) . . . . ?
C3 C4 C5 C6 -15.5(6) . . . . ?
C16 N2 C7 C6 177.8(4) . . . . ?
C16 N2 C7 C8 -1.3(4) . . . . ?
C16 C15 C14 C13 0.4(6) . . . . ?
C4 N1 C1 C2 -1.1(4) . . . . ?
C7 N2 C16 C15 180.0(4) . . . . ?
C7 N2 C16 C17 0.6(4) . . . . ?
C7 C6 C5 O1 -2.8(6) . . . . ?
C7 C6 C5 C4 177.5(4) . . . . ?
C7 C8 C17 C16 -1.2(4) . . . . ?
C7 C8 C17 C12 -179.3(4) . . . . ?
C5 C6 C7 N2 -0.9(6) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C9 C8 C17 C16 176.7(4) . . . . ?
C9 C8 C17 C12 -1.3(6) . . . . ?
C15 C16 C17 C8 -179.1(4) . . . . ?
C15 C16 C17 C12 -1.0(6) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C12 C11 C10 C9 -1.5(6) . . . . ?
C13 C12 C11 C10 -177.2(4) . . . . ?
C13 C12 C17 C16 1.1(6) . . . . ?
C13 C12 C17 C8 178.9(4) . . . . ?
C11 C12 C13 C14 177.2(4) . . . . ?
C11 C12 C17 C16 -176.9(4) . . . . ?
C11 C12 C17 C8 0.8(6) . . . . ?
C17 C16 C15 C14 0.2(6) . . . . ?
C17 C12 C13 C14 -0.5(6) . . . . ?
C17 C12 C11 C10 0.5(6) . . . . ?
C10 C9 C8 C7 177.6(4) . . . . ?
C10 C9 C8 C17 0.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.912
_oxdiff_exptl_absorpt_empirical_full_min 0.375
####################################################################### 
# 
# 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_ybl-fb
_database_code_depnum_ccdc_archive 'CCDC 2498678'
loop_
_audit_author_name
_audit_author_address
BOP
;China Three Gorge University
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C17 H10 B Cl F2 N2)'
_chemical_formula_sum            'C4.25 H2.50 B0.25 Cl0.25 F0.50 N0.50'
_chemical_formula_weight         81.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.72703(19)
_cell_length_b                   7.57330(14)
_cell_length_c                   21.4926(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3969(19)
_cell_angle_gamma                90.00
_cell_volume                     1420.46(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4791
_cell_measurement_temperature    297.7(2)
_cell_measurement_theta_max      73.6450
_cell_measurement_theta_min      6.2060
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38206
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6237
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.11
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.7(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  30.00   0.50    0.50    --    0.00 -82.00  90.00   80
  2  ω    -23.00  30.00   0.50    0.50    --    0.00 -82.00  30.00  106
  3  ω    -30.00  -5.00   0.50    0.50    --    0.00 -82.00-180.00   50
  4  ω    -32.00  13.00   0.50    0.50    --    0.00 -82.00 150.00   90
  5  ω     11.00  93.00   0.50    0.50    --   95.80 -15.00-150.00  164
  6  ω     24.00 113.00   0.50    0.50    --   95.80 -61.00-180.00  178
  7  ω      6.00  31.00   0.50    0.50    --   95.80 -15.00  90.00   50
  8  ω     10.00  35.00   0.50    0.50    --   95.80 -30.00-150.00   50
  9  ω     62.00  88.00   0.50    0.50    --   95.80 -30.00-150.00   52
 10  ω     91.00 180.00   0.50    0.50    --   95.80  30.00-180.00  178
 11  ω     34.00 111.00   0.50    0.50    --   95.80 -45.00   0.00  154
 12  ω     37.00 119.00   0.50    0.50    --   95.80 -77.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1479913000
_diffrn_orient_matrix_UB_12      0.0213964000
_diffrn_orient_matrix_UB_13      0.0387811000
_diffrn_orient_matrix_UB_21      -0.0946586000
_diffrn_orient_matrix_UB_22      0.0690111000
_diffrn_orient_matrix_UB_23      0.0550728000
_diffrn_orient_matrix_UB_31      -0.0176760000
_diffrn_orient_matrix_UB_32      -0.1902437000
_diffrn_orient_matrix_UB_33      0.0243982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2282
_reflns_number_total             2495
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.3773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8505(2) 1.2055(3) 0.38420(10) 0.0525(5) Uani 1 1 d . . .
C1 C 0.9717(3) 0.9524(3) 0.32493(10) 0.0690(6) Uani 1 1 d . . .
H1 H 1.0700 0.9717 0.3405 0.083 Uiso 1 1 calc R . .
C2 C 0.9348(3) 0.8326(3) 0.27947(11) 0.0851(8) Uani 1 1 d . . .
H2 H 1.0024 0.7572 0.2593 0.102 Uiso 1 1 calc R . .
C3 C 0.7800(3) 0.8444(3) 0.26907(10) 0.0738(6) Uani 1 1 d . . .
H3 H 0.7238 0.7790 0.2403 0.089 Uiso 1 1 calc R . .
C4 C 0.7216(2) 0.9722(2) 0.30955(8) 0.0542(4) Uani 1 1 d . . .
C5 C 0.5674(2) 1.0163(2) 0.32142(8) 0.0519(4) Uani 1 1 d . . .
C6 C 0.5018(2) 1.1042(2) 0.36992(7) 0.0471(4) Uani 1 1 d . . .
H6 H 0.3964 1.1206 0.3668 0.057 Uiso 1 1 calc R . .
C7 C 0.57141(17) 1.1737(2) 0.42411(7) 0.0405(3) Uani 1 1 d . . .
C8 C 0.48557(17) 1.22514(19) 0.47935(7) 0.0397(3) Uani 1 1 d . . .
C9 C 0.33350(19) 1.2279(2) 0.49654(8) 0.0485(4) Uani 1 1 d . . .
H9 H 0.2566 1.1876 0.4699 0.058 Uiso 1 1 calc R . .
C10 C 0.2999(2) 1.2943(3) 0.55623(9) 0.0554(5) Uani 1 1 d . . .
H10 H 0.1980 1.2977 0.5686 0.066 Uiso 1 1 calc R . .
C11 C 0.4102(2) 1.3545(2) 0.59711(8) 0.0535(4) Uani 1 1 d . . .
H11 H 0.3816 1.3983 0.6357 0.064 Uiso 1 1 calc R . .
C12 C 0.5657(2) 1.3501(2) 0.58082(7) 0.0461(4) Uani 1 1 d . . .
C13 C 0.6962(2) 1.4058(2) 0.61546(8) 0.0578(5) Uani 1 1 d . . .
H13 H 0.6847 1.4504 0.6555 0.069 Uiso 1 1 calc R . .
C14 C 0.8390(2) 1.3936(3) 0.58980(9) 0.0609(5) Uani 1 1 d . . .
H14 H 0.9228 1.4309 0.6133 0.073 Uiso 1 1 calc R . .
C15 C 0.8656(2) 1.3269(3) 0.52921(9) 0.0554(4) Uani 1 1 d . . .
H15 H 0.9639 1.3207 0.5130 0.067 Uiso 1 1 calc R . .
C16 C 0.74061(18) 1.2719(2) 0.49548(7) 0.0421(4) Uani 1 1 d . . .
C17 C 0.59553(18) 1.2845(2) 0.52169(7) 0.0400(3) Uani 1 1 d . . .
F3 F 0.82667(15) 1.35326(14) 0.34708(6) 0.0740(4) Uani 1 1 d . . .
F2 F 0.99068(12) 1.2125(2) 0.41316(6) 0.0818(4) Uani 1 1 d . . .
N1 N 0.84396(17) 1.03882(19) 0.34396(7) 0.0528(4) Uani 1 1 d . . .
N2 N 0.72236(14) 1.20278(17) 0.43436(6) 0.0423(3) Uani 1 1 d . . .
Cl1 Cl 0.43728(7) 0.92942(7) 0.26777(2) 0.0722(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F3 1.389(2) . ?
B1 F2 1.370(2) . ?
B1 N1 1.531(3) . ?
B1 N2 1.559(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(3) . ?
C1 N1 1.358(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(3) . ?
C4 C5 1.411(3) . ?
C4 N1 1.389(2) . ?
C5 C6 1.366(3) . ?
C5 Cl1 1.7417(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.412(2) . ?
C7 C8 1.461(2) . ?
C7 N2 1.352(2) . ?
C8 C9 1.380(2) . ?
C8 C17 1.392(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.411(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(3) . ?
C12 C13 1.420(3) . ?
C12 C17 1.391(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.417(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(2) . ?
C16 C17 1.392(2) . ?
C16 N2 1.422(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
F3 B1 N1 109.57(16) . . ?
F3 B1 N2 107.62(14) . . ?
F2 B1 F3 111.08(16) . . ?
F2 B1 N1 108.55(15) . . ?
F2 B1 N2 109.21(16) . . ?
N1 B1 N2 110.84(14) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.2(2) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.4(2) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(2) . . ?
C4 C3 H3 126.1 . . ?
C3 C4 C5 128.9(2) . . ?
N1 C4 C3 107.45(18) . . ?
N1 C4 C5 123.25(16) . . ?
C4 C5 Cl1 114.15(13) . . ?
C6 C5 C4 131.18(17) . . ?
C6 C5 Cl1 114.48(14) . . ?
C5 C6 H6 115.4 . . ?
C5 C6 C7 129.11(16) . . ?
C7 C6 H6 115.4 . . ?
C6 C7 C8 123.33(14) . . ?
N2 C7 C6 127.47(15) . . ?
N2 C7 C8 109.19(13) . . ?
C9 C8 C7 136.12(15) . . ?
C9 C8 C17 118.68(15) . . ?
C17 C8 C7 105.19(13) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.06(16) . . ?
C10 C9 H9 121.5 . . ?
C9 C10 H10 118.3 . . ?
C11 C10 C9 123.35(16) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.38(16) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 129.42(16) . . ?
C17 C12 C11 115.07(16) . . ?
C17 C12 C13 115.50(16) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.85(16) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.28(17) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.39(17) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 C17 119.20(15) . . ?
C15 C16 N2 133.18(15) . . ?
C17 C16 N2 107.61(13) . . ?
C8 C17 C16 109.76(14) . . ?
C12 C17 C8 125.44(15) . . ?
C12 C17 C16 124.78(15) . . ?
C1 N1 B1 122.68(17) . . ?
C1 N1 C4 107.12(17) . . ?
C4 N1 B1 128.71(15) . . ?
C7 N2 B1 126.32(14) . . ?
C7 N2 C16 108.24(13) . . ?
C16 N2 B1 123.90(14) . . ?

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
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C1 N1 B1 -167.18(18) . . . . ?
C2 C1 N1 C4 0.0(2) . . . . ?
C2 C3 C4 C5 -171.8(2) . . . . ?
C2 C3 C4 N1 0.7(2) . . . . ?
C3 C4 C5 C6 161.1(2) . . . . ?
C3 C4 C5 Cl1 -13.6(3) . . . . ?
C3 C4 N1 B1 165.70(17) . . . . ?
C3 C4 N1 C1 -0.4(2) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C5 C4 N1 B1 -21.3(3) . . . . ?
C5 C4 N1 C1 172.57(17) . . . . ?
C5 C6 C7 C8 -164.05(17) . . . . ?
C5 C6 C7 N2 15.5(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C6 C7 C8 C17 179.44(14) . . . . ?
C6 C7 N2 B1 14.5(3) . . . . ?
C6 C7 N2 C16 -179.31(15) . . . . ?
C7 C8 C9 C10 -178.50(17) . . . . ?
C7 C8 C17 C12 178.74(14) . . . . ?
C7 C8 C17 C16 0.00(16) . . . . ?
C8 C7 N2 B1 -165.92(15) . . . . ?
C8 C7 N2 C16 0.29(16) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C8 C17 C12 -0.9(2) . . . . ?
C9 C8 C17 C16 -179.69(14) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 179.60(17) . . . . ?
C10 C11 C12 C17 0.9(2) . . . . ?
C11 C12 C13 C14 -178.32(18) . . . . ?
C11 C12 C17 C8 -0.1(2) . . . . ?
C11 C12 C17 C16 178.49(15) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C12 C17 C8 -178.95(15) . . . . ?
C13 C12 C17 C16 -0.4(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C14 C15 C16 N2 178.50(17) . . . . ?
C15 C16 C17 C8 178.82(15) . . . . ?
C15 C16 C17 C12 0.1(2) . . . . ?
C15 C16 N2 B1 -12.1(3) . . . . ?
C15 C16 N2 C7 -178.68(18) . . . . ?
C17 C8 C9 C10 1.1(2) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
C17 C16 N2 B1 166.33(14) . . . . ?
C17 C16 N2 C7 -0.29(16) . . . . ?
F3 B1 N1 C1 101.2(2) . . . . ?
F3 B1 N1 C4 -63.0(2) . . . . ?
F3 B1 N2 C7 68.3(2) . . . . ?
F3 B1 N2 C16 -95.84(19) . . . . ?
F2 B1 N1 C1 -20.2(2) . . . . ?
F2 B1 N1 C4 175.58(15) . . . . ?
F2 B1 N2 C7 -170.99(15) . . . . ?
F2 B1 N2 C16 24.8(2) . . . . ?
N1 B1 N2 C7 -51.5(2) . . . . ?
N1 B1 N2 C16 144.37(15) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
N1 C4 C5 C6 -10.3(3) . . . . ?
N1 C4 C5 Cl1 175.05(13) . . . . ?
N2 B1 N1 C1 -140.16(17) . . . . ?
N2 B1 N1 C4 55.7(2) . . . . ?
N2 C7 C8 C9 179.42(17) . . . . ?
N2 C7 C8 C17 -0.19(17) . . . . ?
N2 C16 C17 C8 0.17(17) . . . . ?
N2 C16 C17 C12 -178.58(14) . . . . ?
Cl1 C5 C6 C7 172.77(14) . . . . ?


_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_np_oh_auto
_database_code_depnum_ccdc_archive 'CCDC 2498677'
loop_
_audit_author_name
_audit_author_address
BOP
;China Three Gorge University
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 B F2 N2 O'
_chemical_formula_sum            'C17 H11 B F2 N2 O'
_chemical_formula_weight         308.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H O N B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6144(2)
_cell_length_b                   8.74800(10)
_cell_length_c                   16.3991(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.208(2)
_cell_angle_gamma                90
_cell_volume                     1330.97(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      72.6400
_cell_measurement_theta_min      4.7440
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.821
_diffrn_reflns_theta_min         4.766
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  81.00   0.50    0.05    --   62.27  15.00-180.00   50
  2  ω     55.00  80.00   0.50    0.05    --   62.27  15.00-150.00   50
  3  ω     57.00  90.00   0.50    0.05    --   62.27  15.00 -90.00   66
  4  ω     62.00  88.00   0.50    0.05    --   62.27  15.00 -60.00   52
  5  ω     61.00 101.00   0.50    0.05    --   62.27  15.00 -30.00   80
  6  ω     78.00 106.00   0.50    0.05    --   71.29  15.00 -60.00   56
  7  ω     73.00 100.00   0.50    0.05    --   62.27  15.00   0.00   54
  8  ω     68.00  94.00   0.50    0.05    --   62.27  15.00  30.00   52
  9  ω     67.00  95.00   0.50    0.05    --   62.27  15.00  60.00   56
 10  ω     71.00 109.00   0.50    0.05    --   74.30  15.00  90.00   76
 11  ω     74.00 100.00   0.50    0.05    --   74.30  15.00  60.00   52
 12  ω     68.00 100.00   0.50    0.05    --   74.30  15.00  30.00   64
 13  ω     66.00  92.00   0.50    0.05    --   71.29  15.00   0.00   52
 14  ω     72.00  97.00   0.50    0.05    --   74.30  15.00 150.00   50
 15  ω     74.00 109.00   0.50    0.05    --   74.30  15.00 -30.00   70
 16  ω     77.00 115.00   0.50    0.05    --   74.30  15.00-150.00   76
 17  ω     79.00 106.00   0.50    0.05    --   74.30  15.00-180.00   54
 18  ω     25.00  50.00   0.50    0.05    --   62.27-125.00-180.00   50
 19  ω     58.00  89.00   0.50    0.05    --   74.30-125.00-180.00   62
 20  ω     28.00  60.00   0.50    0.05    --   62.27-125.00-150.00   64
 21  ω     26.00  76.00   0.50    0.05    --   62.27-125.00-120.00  100
 22  ω     53.00  78.00   0.50    0.05    --   74.30-125.00-150.00   50
 23  ω     45.00  71.00   0.50    0.05    --   71.29-125.00-120.00   52
 24  ω     37.00  78.00   0.50    0.05    --   74.30-125.00 -90.00   82
 25  ω     25.00  60.00   0.50    0.05    --   62.27-125.00 150.00   70
 26  ω     38.00  90.00   0.50    0.05    --   74.30-125.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570996000
_diffrn_orient_matrix_UB_12      0.0583403000
_diffrn_orient_matrix_UB_13      -0.0737946000
_diffrn_orient_matrix_UB_21      0.1529656000
_diffrn_orient_matrix_UB_22      -0.0529036000
_diffrn_orient_matrix_UB_23      0.0466770000
_diffrn_orient_matrix_UB_31      -0.0304068000
_diffrn_orient_matrix_UB_32      -0.1574673000
_diffrn_orient_matrix_UB_33      -0.0430311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2371
_reflns_number_total             2572
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.037
_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)+(0.0431P)²+0.4603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N21(H21), C15(H15), C18(H18), C4(H4), C10(H10), C6(H6), C8(H8), C5(H5),
 C19(H19), C9(H9), C20(H20)
;
_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
F23 F 0.88742(7) 0.73368(8) 0.46675(5) 0.0320(2) Uani 1 1 d . . . . .
F22 F 0.76811(8) 0.53540(9) 0.39267(4) 0.0328(2) Uani 1 1 d . . . . .
O13 O 0.83128(9) 0.52364(10) 0.53988(5) 0.0260(2) Uani 1 1 d . . . . .
N11 N 0.63859(10) 0.69677(11) 0.46623(6) 0.0216(2) Uani 1 1 d . . . . .
N21 N 0.96147(11) 0.33367(12) 0.66535(6) 0.0269(2) Uani 1 1 d . . . . .
H21 H 1.003899 0.340347 0.624016 0.032 Uiso 1 1 calc R U . . .
C2 C 0.43505(12) 0.83928(13) 0.43642(7) 0.0218(2) Uani 1 1 d . . . . .
C3 C 0.44554(12) 0.77096(13) 0.51495(7) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.55122(12) 0.79436(13) 0.40534(7) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.83881(12) 0.41000(13) 0.66871(7) 0.0223(2) Uani 1 1 d . . . . .
C16 C 0.57831(12) 0.68052(13) 0.53206(7) 0.0214(2) Uani 1 1 d . . . . .
C14 C 0.76753(12) 0.51063(13) 0.60176(7) 0.0214(2) Uani 1 1 d . . . . .
C7 C 0.32514(12) 0.93739(13) 0.39471(8) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.64229(13) 0.58844(13) 0.60084(7) 0.0231(3) Uani 1 1 d . . . . .
H15 H 0.600035 0.579205 0.646879 0.028 Uiso 1 1 calc R U . . .
C18 C 0.80822(13) 0.36917(14) 0.74416(7) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.729326 0.404534 0.763771 0.032 Uiso 1 1 calc R U . . .
C4 C 0.33979(13) 0.79980(14) 0.55574(8) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.342714 0.754498 0.608816 0.031 Uiso 1 1 calc R U . . .
C10 C 0.56077(13) 0.84670(14) 0.32821(7) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.637631 0.817253 0.305129 0.032 Uiso 1 1 calc R U . . .
C6 C 0.21826(13) 0.96702(14) 0.43794(8) 0.0276(3) Uani 1 1 d . . . . .
H6 H 0.140362 1.033577 0.413579 0.033 Uiso 1 1 calc R U . . .
C8 C 0.33602(13) 0.99208(14) 0.31490(8) 0.0275(3) Uani 1 1 d . . . . .
H8 H 0.264774 1.059300 0.282840 0.033 Uiso 1 1 calc R U . . .
C5 C 0.22665(13) 0.89963(15) 0.51540(8) 0.0297(3) Uani 1 1 d . . . . .
H5 H 0.153193 0.921285 0.542772 0.036 Uiso 1 1 calc R U . . .
C19 C 0.91487(14) 0.26652(15) 0.78589(8) 0.0306(3) Uani 1 1 d . . . . .
H19 H 0.922189 0.219471 0.839061 0.037 Uiso 1 1 calc R U . . .
C9 C 0.44967(14) 0.94753(15) 0.28430(8) 0.0291(3) Uani 1 1 d . . . . .
H9 H 0.454560 0.985977 0.230944 0.035 Uiso 1 1 calc R U . . .
C20 C 1.00730(14) 0.24667(15) 0.73515(8) 0.0313(3) Uani 1 1 d . . . . .
H20 H 1.089743 0.182274 0.747345 0.038 Uiso 1 1 calc R U . . .
B12 B 0.78286(14) 0.62243(16) 0.46486(8) 0.0227(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F23 B12 1.3937(15) . ?
F22 B12 1.3831(15) . ?
O13 C14 1.3208(14) . ?
O13 B12 1.4754(15) . ?
N11 C1 1.4112(15) . ?
N11 C16 1.3601(14) . ?
N11 B12 1.5374(16) . ?
N21 H21 0.8800 . ?
N21 C17 1.3688(15) . ?
N21 C20 1.3487(16) . ?
C2 C3 1.3991(16) . ?
C2 C1 1.4002(16) . ?
C2 C7 1.3935(16) . ?
C3 C16 1.4650(16) . ?
C3 C4 1.3790(16) . ?
C1 C10 1.3707(17) . ?
C17 C14 1.4336(16) . ?
C17 C18 1.3915(16) . ?
C16 C15 1.3912(16) . ?
C14 C15 1.3798(17) . ?
C7 C6 1.4169(17) . ?
C7 C8 1.4230(17) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3992(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.4163(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.4261(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.3835(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3731(18) . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.3784(19) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O13 B12 125.64(9) . . ?
C1 N11 B12 128.12(9) . . ?
C16 N11 C1 109.05(9) . . ?
C16 N11 B12 122.78(10) . . ?
C17 N21 H21 125.2 . . ?
C20 N21 H21 125.2 . . ?
C20 N21 C17 109.53(10) . . ?
C3 C2 C1 110.09(10) . . ?
C7 C2 C3 125.25(11) . . ?
C7 C2 C1 124.67(11) . . ?
C2 C3 C16 104.82(10) . . ?
C4 C3 C2 118.95(11) . . ?
C4 C3 C16 136.23(11) . . ?
C2 C1 N11 107.21(10) . . ?
C10 C1 N11 133.12(11) . . ?
C10 C1 C2 119.68(11) . . ?
N21 C17 C14 120.84(10) . . ?
N21 C17 C18 107.21(10) . . ?
C18 C17 C14 131.95(11) . . ?
N11 C16 C3 108.84(10) . . ?
N11 C16 C15 120.94(11) . . ?
C15 C16 C3 130.22(11) . . ?
O13 C14 C17 114.60(10) . . ?
O13 C14 C15 121.91(10) . . ?
C15 C14 C17 123.49(11) . . ?
C2 C7 C6 115.04(11) . . ?
C2 C7 C8 115.42(11) . . ?
C6 C7 C8 129.54(11) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.57(11) . . ?
C14 C15 H15 120.2 . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.51(11) . . ?
C19 C18 H18 126.2 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.37(11) . . ?
C5 C4 H4 121.3 . . ?
C1 C10 H10 121.6 . . ?
C1 C10 C9 116.74(11) . . ?
C9 C10 H10 121.6 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.41(11) . . ?
C5 C6 H6 119.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.89(11) . . ?
C9 C8 H8 120.1 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 122.98(11) . . ?
C6 C5 H5 118.5 . . ?
C18 C19 H19 126.5 . . ?
C20 C19 C18 106.94(11) . . ?
C20 C19 H19 126.5 . . ?
C10 C9 H9 118.2 . . ?
C8 C9 C10 123.60(11) . . ?
C8 C9 H9 118.2 . . ?
N21 C20 C19 108.81(11) . . ?
N21 C20 H20 125.6 . . ?
C19 C20 H20 125.6 . . ?
F23 B12 O13 108.81(10) . . ?
F23 B12 N11 110.64(10) . . ?
F22 B12 F23 108.35(10) . . ?
F22 B12 O13 109.29(10) . . ?
F22 B12 N11 110.80(10) . . ?
O13 B12 N11 108.91(9) . . ?

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
O13 C14 C15 C16 1.70(18) . . . . ?
N11 C1 C10 C9 -179.40(12) . . . . ?
N11 C16 C15 C14 -0.99(17) . . . . ?
N21 C17 C14 O13 -1.13(16) . . . . ?
N21 C17 C14 C15 178.78(11) . . . . ?
N21 C17 C18 C19 -0.14(14) . . . . ?
C2 C3 C16 N11 -0.31(12) . . . . ?
C2 C3 C16 C15 -179.81(12) . . . . ?
C2 C3 C4 C5 -0.75(17) . . . . ?
C2 C1 C10 C9 0.79(17) . . . . ?
C2 C7 C6 C5 -0.53(17) . . . . ?
C2 C7 C8 C9 -0.11(17) . . . . ?
C3 C2 C1 N11 -0.81(13) . . . . ?
C3 C2 C1 C10 179.05(11) . . . . ?
C3 C2 C7 C6 0.15(17) . . . . ?
C3 C2 C7 C8 -179.39(11) . . . . ?
C3 C16 C15 C14 178.46(11) . . . . ?
C3 C4 C5 C6 0.39(18) . . . . ?
C1 N11 C16 C3 -0.17(13) . . . . ?
C1 N11 C16 C15 179.39(10) . . . . ?
C1 N11 B12 F23 63.16(15) . . . . ?
C1 N11 B12 F22 -57.04(15) . . . . ?
C1 N11 B12 O13 -177.28(10) . . . . ?
C1 C2 C3 C16 0.69(13) . . . . ?
C1 C2 C3 C4 -179.30(10) . . . . ?
C1 C2 C7 C6 179.92(11) . . . . ?
C1 C2 C7 C8 0.38(17) . . . . ?
C1 C10 C9 C8 -0.56(19) . . . . ?
C17 N21 C20 C19 -0.59(15) . . . . ?
C17 C14 C15 C16 -178.21(10) . . . . ?
C17 C18 C19 C20 -0.22(15) . . . . ?
C16 N11 C1 C2 0.59(12) . . . . ?
C16 N11 C1 C10 -179.23(13) . . . . ?
C16 N11 B12 F23 -113.96(12) . . . . ?
C16 N11 B12 F22 125.84(11) . . . . ?
C16 N11 B12 O13 5.60(15) . . . . ?
C16 C3 C4 C5 179.28(13) . . . . ?
C14 O13 B12 F23 115.61(12) . . . . ?
C14 O13 B12 F22 -126.25(11) . . . . ?
C14 O13 B12 N11 -5.08(15) . . . . ?
C14 C17 C18 C19 -179.77(12) . . . . ?
C7 C2 C3 C16 -179.51(11) . . . . ?
C7 C2 C3 C4 0.50(18) . . . . ?
C7 C2 C1 N11 179.39(11) . . . . ?
C7 C2 C1 C10 -0.75(18) . . . . ?
C7 C6 C5 C4 0.27(19) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C18 C17 C14 O13 178.46(12) . . . . ?
C18 C17 C14 C15 -1.6(2) . . . . ?
C18 C19 C20 N21 0.49(15) . . . . ?
C4 C3 C16 N11 179.66(13) . . . . ?
C4 C3 C16 C15 0.2(2) . . . . ?
C6 C7 C8 C9 -179.57(12) . . . . ?
C8 C7 C6 C5 178.94(12) . . . . ?
C20 N21 C17 C14 -179.86(11) . . . . ?
C20 N21 C17 C18 0.45(14) . . . . ?
B12 O13 C14 C17 -178.26(10) . . . . ?
B12 O13 C14 C15 1.82(17) . . . . ?
B12 N11 C1 C2 -176.85(11) . . . . ?
B12 N11 C1 C10 3.3(2) . . . . ?
B12 N11 C16 C3 177.44(10) . . . . ?
B12 N11 C16 C15 -3.01(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 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.881
####################################################################### 
# 
# 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_np-oph_auto
_database_code_depnum_ccdc_archive 'CCDC 2498680'
loop_
_audit_author_name
_audit_author_address
BOP
;China Three Gorge University
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.2(C23 H15 B F2 N2 O)'
_chemical_formula_sum            'C4.60 H3 B0.20 F0.40 N0.40 O0.20'
_chemical_formula_weight         76.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N  B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1116(2)
_cell_length_b                   11.6324(2)
_cell_length_c                   30.3083(5)
_cell_angle_alpha                94.5670(10)
_cell_angle_beta                 97.121(2)
_cell_angle_gamma                90.226(2)
_cell_volume                     3525.85(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24074
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.0590
_cell_measurement_theta_min      2.9610
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48774
_diffrn_reflns_theta_full        73.41
_diffrn_reflns_theta_max         73.41
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -65.00   0.50    0.15    --  -99.00  77.00  60.00   64
  2  ω    -63.00 -36.00   0.50    0.15    --  -99.00  77.00  60.00   54
  3  ω    -68.00 -27.00   0.50    0.15    --  -99.00  77.00-120.00   82
  4  ω   -101.00 -27.00   0.50    0.15    --  -99.00  77.00-180.00  148
  5  ω    -65.00 -27.00   0.50    0.15    --  -99.00  61.00-120.00   76
  6  ω    -70.00 -33.00   0.50    0.15    --  -99.00  61.00   0.00   74
  7  ω    -69.00 -38.00   0.50    0.15    --  -99.00  61.00  30.00   62
  8  ω    -70.00 -26.00   0.50    0.15    --  -99.00  61.00  60.00   88
  9  ω    -70.00 -26.00   0.50    0.15    --  -99.00  61.00 150.00   88
 10  ω    -25.00  29.00   0.50    0.08    --  -45.87  19.00  30.00  108
 11  ω     23.00 119.00   0.50    0.08    --   45.87  77.00 -60.00  192
 12  ω     83.00 147.00   0.50    0.15    --   99.00  15.00  30.00  128
 13  ω     85.00 162.00   0.50    0.15    --   99.00  30.00 -30.00  154
 14  ω     84.00 164.00   0.50    0.15    --   99.00   0.00-180.00  160
 15  ω    120.00 172.00   0.50    0.15    --   99.00  45.00-180.00  104
 16  ω     83.00 169.00   0.50    0.15    --   99.00 125.00-180.00  172
 17  ω     84.00 123.00   0.50    0.15    --   99.00 137.00-161.00   78
 18  ω     71.00  96.00   0.50    0.08    --   45.87 137.00-161.00   50
 19  ω     98.00 124.00   0.50    0.15    --   99.00 131.00  22.00   52
 20  ω    -13.00  26.00   0.50    0.08    --   45.87 -19.00-150.00   78
 21  ω    -25.00  62.00   0.50    0.08    --   45.87 -57.00-180.00  174
 22  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00-180.00   50
 23  ω     33.00  61.00   0.50    0.15    --   99.00 -61.00-150.00   56
 24  ω     27.00  64.00   0.50    0.15    --   99.00 -61.00 -90.00   74
 25  ω     29.00  68.00   0.50    0.15    --   99.00 -61.00  60.00   78
 26  ω     40.00  68.00   0.50    0.08    --   45.87-137.00 136.00   56
 27  ω     93.00 118.00   0.50    0.15    --   99.00-137.00 136.00   50
 28  ω     75.00 110.00   0.50    0.15    --   99.00-125.00   0.00   70
 29  ω     44.00 104.00   0.50    0.15    --   99.00 -94.00 -30.00  120
 30  ω     28.00 115.00   0.50    0.15    --   99.00-131.00 -47.00  174
 31  ω     49.00 103.00   0.50    0.15    --   99.00 -94.00-180.00  108
 32  ω     51.00  95.00   0.50    0.08    --   45.87-131.00 -47.00   88
 33  ω     72.00 101.00   0.50    0.15    --   99.00 -94.00 120.00   58
 34  ω     28.00  56.00   0.50    0.15    --   99.00 -94.00 120.00   56
 35  ω     45.00  95.00   0.50    0.15    --   99.00 -94.00 150.00  100
 36  ω    -85.00 -60.00   0.50    0.08    --  -45.87 137.00-161.00   50
 37  ω   -117.00 -71.00   0.50    0.15    --  -99.00 137.00-161.00   92
 38  ω    -65.00 -39.00   0.50    0.08    --  -45.87 131.00  22.00   52
 39  ω   -116.00 -84.00   0.50    0.15    --  -99.00 131.00  22.00   64
 40  ω   -174.00 -99.00   0.50    0.15    --  -99.00 -15.00 120.00  150
 41  ω   -144.00-119.00   0.50    0.15    --  -99.00-137.00 136.00   50
 42  ω   -119.00 -75.00   0.50    0.08    --  -45.87-137.00 136.00   88
 43  ω   -116.00 -80.00   0.50    0.08    --  -45.87-131.00 -47.00   72
 44  ω   -145.00-120.00   0.50    0.15    --  -99.00-131.00 -47.00   50
 45  ω   -111.00 -73.00   0.50    0.15    --  -99.00-131.00 -47.00   76
 46  ω   -113.00 -88.00   0.50    0.15    --  -99.00-125.00-180.00   50
 47  ω   -152.00-126.00   0.50    0.15    --  -99.00-125.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0523947000
_diffrn_orient_matrix_UB_12      -0.0090845000
_diffrn_orient_matrix_UB_13      -0.0501142000
_diffrn_orient_matrix_UB_21      -0.1441527000
_diffrn_orient_matrix_UB_22      -0.0054144000
_diffrn_orient_matrix_UB_23      0.0113292000
_diffrn_orient_matrix_UB_31      -0.0073363000
_diffrn_orient_matrix_UB_32      0.1324505000
_diffrn_orient_matrix_UB_33      0.0011884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10930
_reflns_number_total             13651
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1268P)²+5.8888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2691
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01R(H01R), C01S(H01S), C01V(H01V), C01W(H01W), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C024(H024), C025(H025), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H),
 C02I(H02I), C02K(H02K), C02L(H02L), C02N(H02N), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.14902(19) 0.24775(16) 0.09797(6) 0.0291(4) Uani 1 1 d . . .
F002 F 0.0227(2) 0.09450(15) 0.06452(6) 0.0296(4) Uani 1 1 d . . .
F003 F 0.5337(2) -0.41239(15) 0.06375(7) 0.0323(5) Uani 1 1 d . . .
F004 F 0.6723(2) -0.26272(16) 0.09316(7) 0.0310(4) Uani 1 1 d . . .
F005 F 0.56436(19) 0.52104(16) 0.40031(6) 0.0295(4) Uani 1 1 d . . .
F006 F 0.2158(2) 1.14319(15) 0.43781(6) 0.0306(5) Uani 1 1 d . . .
F007 F 0.0896(2) 0.98753(17) 0.40637(7) 0.0314(4) Uani 1 1 d . . .
F008 F 0.7069(2) 0.67065(15) 0.42730(6) 0.0322(5) Uani 1 1 d . . .
O009 O -0.0808(3) 0.47300(19) 0.18771(8) 0.0331(6) Uani 1 1 d . . .
O00A O 0.7611(3) 0.28636(19) 0.29886(8) 0.0300(5) Uani 1 1 d . . .
O00B O 0.4603(3) -0.04373(19) 0.19688(8) 0.0319(6) Uani 1 1 d . . .
N00C N -0.0571(3) 0.2863(2) 0.05389(9) 0.0217(5) Uani 1 1 d . . .
N00D N 0.4549(3) -0.2184(2) 0.05876(9) 0.0231(6) Uani 1 1 d . . .
N00E N -0.0512(3) 0.1964(2) 0.12774(9) 0.0233(6) Uani 1 1 d . . .
O10 O 0.3204(3) 0.76661(19) 0.31284(8) 0.0337(6) Uani 1 1 d . . .
N00G N 0.4918(3) -0.3149(2) 0.13240(9) 0.0264(6) Uani 1 1 d . . .
N00H N 0.2820(3) 1.0423(2) 0.37296(9) 0.0232(6) Uani 1 1 d . . .
N00I N 0.7444(3) 0.5649(2) 0.35963(9) 0.0245(6) Uani 1 1 d . . .
C00J C -0.1292(3) 0.3694(3) -0.01009(11) 0.0230(6) Uani 1 1 d . . .
N00K N 0.3015(3) 0.9526(2) 0.44727(9) 0.0227(6) Uani 1 1 d . . .
C00L C -0.0785(3) 0.2667(3) 0.00668(11) 0.0220(6) Uani 1 1 d . . .
C35 C 0.3767(3) -0.1248(3) -0.00217(11) 0.0229(6) Uani 1 1 d . . .
N00N N 0.7821(3) 0.4769(2) 0.43470(9) 0.0230(6) Uani 1 1 d . . .
C00O C -0.0912(3) 0.3957(3) 0.06560(11) 0.0224(6) Uani 1 1 d . . .
C00P C 0.4189(3) -0.1118(3) 0.07346(11) 0.0231(6) Uani 1 1 d . . .
C00Q C -0.0781(3) 0.4062(3) 0.14880(11) 0.0245(7) Uani 1 1 d . . .
C00R C -0.1635(3) 0.3856(3) -0.05491(11) 0.0253(7) Uani 1 1 d . . .
C00S C 0.3416(3) -0.1002(3) -0.04615(11) 0.0258(7) Uani 1 1 d . . .
C00T C -0.1383(3) 0.4522(3) 0.02531(11) 0.0229(6) Uani 1 1 d . . .
C00U C 0.4305(3) -0.2295(3) 0.01130(11) 0.0232(6) Uani 1 1 d . . .
C00V C 0.3666(3) -0.0495(3) 0.03522(11) 0.0232(6) Uani 1 1 d . . .
C00W C 0.3139(3) 0.0589(3) 0.02955(11) 0.0243(7) Uani 1 1 d . . .
H00W H 0.3029 0.1117 0.0544 0.029 Uiso 1 1 calc R . .
C00X C -0.0822(3) 0.4525(3) 0.10895(11) 0.0263(7) Uani 1 1 d . . .
H00X H -0.0786 0.5344 0.1103 0.032 Uiso 1 1 calc R . .
C00Y C -0.0596(3) 0.1743(3) -0.02288(11) 0.0253(7) Uani 1 1 d . . .
H00Y H -0.0260 0.1034 -0.0130 0.030 Uiso 1 1 calc R . .
C00Z C -0.1879(3) 0.5601(3) 0.01624(11) 0.0258(7) Uani 1 1 d . . .
H00Z H -0.1975 0.6181 0.0395 0.031 Uiso 1 1 calc R . .
C010 C 0.4497(3) -0.3161(3) -0.02077(11) 0.0265(7) Uani 1 1 d . . .
H010 H 0.4843 -0.3887 -0.0130 0.032 Uiso 1 1 calc R . .
C011 C 0.3638(3) -0.1897(3) -0.07933(12) 0.0290(7) Uani 1 1 d . . .
H011 H 0.3433 -0.1785 -0.1101 0.035 Uiso 1 1 calc R . .
C012 C 0.4154(3) -0.2922(3) -0.06608(12) 0.0299(7) Uani 1 1 d . . .
H012 H 0.4291 -0.3510 -0.0886 0.036 Uiso 1 1 calc R . .
C013 C 0.4310(3) -0.0610(3) 0.11768(11) 0.0260(7) Uani 1 1 d . . .
H013 H 0.4186 0.0201 0.1202 0.031 Uiso 1 1 calc R . .
C014 C 0.2774(3) 0.0874(3) -0.01448(12) 0.0266(7) Uani 1 1 d . . .
H014 H 0.2422 0.1617 -0.0191 0.032 Uiso 1 1 calc R . .
C015 C -0.1426(3) 0.2899(3) -0.08534(12) 0.0289(7) Uani 1 1 d . . .
H015 H -0.1630 0.2952 -0.1166 0.035 Uiso 1 1 calc R . .
C016 C 0.4771(3) -0.2284(3) 0.16547(11) 0.0257(7) Uani 1 1 d . . .
C017 C -0.0825(3) 0.2861(3) 0.15734(11) 0.0244(7) Uani 1 1 d . . .
C018 C -0.0925(4) 0.1895(3) -0.06907(12) 0.0297(7) Uani 1 1 d . . .
H018 H -0.0791 0.1266 -0.0899 0.036 Uiso 1 1 calc R . .
C019 C 0.4576(3) -0.1091(3) 0.15736(11) 0.0259(7) Uani 1 1 d . . .
C01A C -0.2230(3) 0.5797(3) -0.02879(11) 0.0277(7) Uani 1 1 d . . .
H01A H -0.2563 0.6533 -0.0357 0.033 Uiso 1 1 calc R . .
C01B C 0.2903(3) 0.0124(3) -0.05155(11) 0.0265(7) Uani 1 1 d . . .
H01B H 0.2649 0.0362 -0.0806 0.032 Uiso 1 1 calc R . .
C01C C -0.1149(3) 0.1204(3) 0.18769(11) 0.0267(7) Uani 1 1 d . . .
H01C H -0.1368 0.0657 0.2074 0.032 Uiso 1 1 calc R . .
C01D C -0.2116(3) 0.4974(3) -0.06360(11) 0.0273(7) Uani 1 1 d . . .
H01D H -0.2361 0.5156 -0.0935 0.033 Uiso 1 1 calc R . .
C01E C 0.2955(3) 1.1429(3) 0.35336(11) 0.0255(7) Uani 1 1 d . . .
H01E H 0.2794 1.2176 0.3665 0.031 Uiso 1 1 calc R . .
C01F C -0.0704(3) 0.0966(3) 0.14692(11) 0.0253(7) Uani 1 1 d . . .
H01F H -0.0553 0.0215 0.1340 0.030 Uiso 1 1 calc R . .
C01G C 0.7978(3) 0.3118(3) 0.37793(11) 0.0251(7) Uani 1 1 d . . .
H01G H 0.8071 0.2304 0.3767 0.030 Uiso 1 1 calc R . .
C01H C 0.4233(4) 0.0727(3) 0.19605(11) 0.0267(7) Uani 1 1 d . . .
C01I C -0.1220(3) 0.2408(3) 0.19466(11) 0.0267(7) Uani 1 1 d . . .
H01I H -0.1487 0.2832 0.2201 0.032 Uiso 1 1 calc R . .
C01J C 0.3471(3) 1.0005(3) 0.30481(11) 0.0265(7) Uani 1 1 d . . .
H01J H 0.3726 0.9590 0.2790 0.032 Uiso 1 1 calc R . .
C01K C 0.4928(4) -0.4166(3) 0.15201(12) 0.0285(7) Uani 1 1 d . . .
H01K H 0.5016 -0.4905 0.1370 0.034 Uiso 1 1 calc R . .
C01L C 0.4696(4) -0.2776(3) 0.20548(12) 0.0286(7) Uani 1 1 d . . .
H01L H 0.4600 -0.2378 0.2335 0.034 Uiso 1 1 calc R . .
C01M C 0.1571(4) 0.6161(3) 0.31000(12) 0.0322(8) Uani 1 1 d . . .
H01M H 0.0898 0.6723 0.3123 0.039 Uiso 1 1 calc R . .
C01N C 0.7461(4) 0.6642(3) 0.33844(12) 0.0280(7) Uani 1 1 d . . .
H01N H 0.7408 0.7397 0.3525 0.034 Uiso 1 1 calc R . .
C01O C 0.3137(3) 0.9540(3) 0.34301(11) 0.0246(7) Uani 1 1 d . . .
C01P C 0.8150(3) 0.3677(3) 0.42129(11) 0.0230(6) Uani 1 1 d . . .
C01Q C 0.2884(4) 0.6489(3) 0.31174(11) 0.0267(7) Uani 1 1 d . . .
C01R C 0.3356(3) 1.1206(3) 0.31188(11) 0.0272(7) Uani 1 1 d . . .
H01R H 0.3525 1.1759 0.2918 0.033 Uiso 1 1 calc R . .
C01S C -0.1539(4) 0.6692(3) 0.18277(12) 0.0313(7) Uani 1 1 d . . .
H01S H -0.2433 0.6426 0.1749 0.038 Uiso 1 1 calc R . .
C01T C 0.7699(3) 0.3560(3) 0.33754(11) 0.0248(7) Uani 1 1 d . . .
C01U C -0.0510(4) 0.5923(3) 0.18923(11) 0.0283(7) Uani 1 1 d . . .
C01V C 0.3262(3) 0.7872(3) 0.39173(11) 0.0262(7) Uani 1 1 d . . .
H01V H 0.3270 0.7053 0.3903 0.031 Uiso 1 1 calc R . .
C01W C 0.7566(4) 0.6392(3) 0.29393(12) 0.0302(7) Uani 1 1 d . . .
H01W H 0.7603 0.6933 0.2722 0.036 Uiso 1 1 calc R . .
C01X C 0.7998(4) 0.1706(3) 0.30061(11) 0.0264(7) Uani 1 1 d . . .
C01Y C 0.3884(3) 0.7880(3) 0.47481(11) 0.0230(6) Uani 1 1 d . . .
C01Z C 0.4791(4) -0.3968(3) 0.19652(12) 0.0306(7) Uani 1 1 d . . .
H01Z H 0.4765 -0.4536 0.2173 0.037 Uiso 1 1 calc R . .
C020 C 0.9338(4) 0.1448(3) 0.30440(11) 0.0297(7) Uani 1 1 d . . .
H020 H 0.9994 0.2045 0.3074 0.036 Uiso 1 1 calc R . .
C021 C 0.4777(3) 0.6592(3) 0.52795(11) 0.0257(7) Uani 1 1 d . . .
H021 H 0.5116 0.5854 0.5344 0.031 Uiso 1 1 calc R . .
C022 C 0.0800(4) 0.6272(3) 0.20028(12) 0.0316(8) Uani 1 1 d . . .
H022 H 0.1490 0.5723 0.2040 0.038 Uiso 1 1 calc R . .
C023 C 0.7546(3) 0.4745(3) 0.32764(11) 0.0250(7) Uani 1 1 d . . .
C024 C 0.5207(4) 0.1562(3) 0.19724(12) 0.0321(8) Uani 1 1 d . . .
H024 H 0.6117 0.1359 0.1973 0.038 Uiso 1 1 calc R . .
C025 C 0.0072(4) 0.8242(3) 0.19966(12) 0.0312(8) Uani 1 1 d . . .
H025 H 0.0277 0.9045 0.2034 0.037 Uiso 1 1 calc R . .
C026 C 0.3361(3) 0.8439(3) 0.43500(11) 0.0244(7) Uani 1 1 d . . .
C027 C 0.3276(3) 0.9718(3) 0.49465(11) 0.0235(6) Uani 1 1 d . . .
C028 C 0.4180(3) 0.8523(3) 0.55532(11) 0.0248(7) Uani 1 1 d . . .
C029 C 0.4398(3) 0.6802(3) 0.48309(11) 0.0258(7) Uani 1 1 d . . .
H029 H 0.4491 0.6231 0.4595 0.031 Uiso 1 1 calc R . .
C02A C 0.9256(3) 0.2027(3) 0.46749(11) 0.0267(7) Uani 1 1 d . . .
H02A H 0.9317 0.1463 0.4434 0.032 Uiso 1 1 calc R . .
C02B C 0.7023(4) 0.0860(3) 0.29627(12) 0.0311(7) Uani 1 1 d . . .
H02B H 0.6107 0.1054 0.2939 0.037 Uiso 1 1 calc R . .
C02C C 0.3888(4) 0.5702(3) 0.30908(12) 0.0302(7) Uani 1 1 d . . .
H02C H 0.4790 0.5951 0.3105 0.036 Uiso 1 1 calc R . .
C02D C 0.2240(4) 0.4183(3) 0.30185(12) 0.0332(8) Uani 1 1 d . . .
H02D H 0.2018 0.3384 0.2981 0.040 Uiso 1 1 calc R . .
C02E C 0.7969(3) 0.5842(3) 0.51294(11) 0.0258(7) Uani 1 1 d . . .
H02E H 0.7602 0.6552 0.5043 0.031 Uiso 1 1 calc R . .
C02F C 0.1083(4) 0.7447(3) 0.20580(12) 0.0331(8) Uani 1 1 d . . .
H02F H 0.1978 0.7709 0.2139 0.040 Uiso 1 1 calc R . .
C02G C 0.8119(3) 0.4938(3) 0.48188(11) 0.0241(6) Uani 1 1 d . . .
C02H C 0.3556(4) 0.4532(3) 0.30422(13) 0.0341(8) Uani 1 1 d . . .
H02H H 0.4234 0.3974 0.3025 0.041 Uiso 1 1 calc R . .
C02I C 0.7610(4) 0.5188(3) 0.28662(11) 0.0284(7) Uani 1 1 d . . .
H02I H 0.7670 0.4758 0.2590 0.034 Uiso 1 1 calc R . .
C02J C 0.8678(3) 0.3910(3) 0.49682(11) 0.0245(7) Uani 1 1 d . . .
C02K C 0.9709(4) 0.0296(3) 0.30369(12) 0.0314(7) Uani 1 1 d . . .
H02K H 1.0625 0.0101 0.3061 0.038 Uiso 1 1 calc R . .
C02L C 0.3098(3) 1.0639(3) 0.52466(11) 0.0261(7) Uani 1 1 d . . .
H02L H 0.2749 1.1348 0.5151 0.031 Uiso 1 1 calc R . .
C02M C 0.9106(3) 0.3720(3) 0.54096(11) 0.0262(7) Uani 1 1 d . . .
C02N C 0.2534(4) 0.2145(3) 0.19721(12) 0.0329(8) Uani 1 1 d . . .
H02N H 0.1625 0.2346 0.1974 0.040 Uiso 1 1 calc R . .
C02O C 0.3809(3) 0.8700(3) 0.51060(11) 0.0238(7) Uani 1 1 d . . .
C02P C 0.9706(3) 0.1804(3) 0.51198(12) 0.0286(7) Uani 1 1 d . . .
H02P H 1.0076 0.1072 0.5175 0.034 Uiso 1 1 calc R . .
C02Q C 0.4679(3) 0.7412(3) 0.56335(11) 0.0265(7) Uani 1 1 d . . .
H02Q H 0.4949 0.7227 0.5931 0.032 Uiso 1 1 calc R . .
C02R C 0.3495(4) 0.2995(3) 0.19816(12) 0.0349(8) Uani 1 1 d . . .
H02R H 0.3242 0.3781 0.1987 0.042 Uiso 1 1 calc R . .
C02S C 0.4824(4) 0.2714(3) 0.19830(13) 0.0376(8) Uani 1 1 d . . .
H02S H 0.5477 0.3307 0.1991 0.045 Uiso 1 1 calc R . .
C02T C 0.8744(4) -0.0562(3) 0.29946(12) 0.0340(8) Uani 1 1 d . . .
H02T H 0.8998 -0.1348 0.2994 0.041 Uiso 1 1 calc R . .
C02U C -0.1235(4) 0.7866(3) 0.18807(13) 0.0344(8) Uani 1 1 d . . .
H02U H -0.1926 0.8412 0.1837 0.041 Uiso 1 1 calc R . .
C02V C 0.8724(3) 0.3100(3) 0.46039(11) 0.0245(7) Uani 1 1 d . . .
C02W C 0.3157(4) 0.8347(3) 0.35162(11) 0.0275(7) Uani 1 1 d . . .
C02X C 0.8940(3) 0.4663(3) 0.57279(11) 0.0292(7) Uani 1 1 d . . .
H02X H 0.9209 0.4598 0.6037 0.035 Uiso 1 1 calc R . .
C02Y C 0.9629(3) 0.2610(3) 0.54797(11) 0.0280(7) Uani 1 1 d . . .
H02Y H 0.9929 0.2416 0.5774 0.034 Uiso 1 1 calc R . .
C02Z C 0.2901(4) 0.0989(3) 0.19600(11) 0.0298(7) Uani 1 1 d . . .
H02Z H 0.2249 0.0394 0.1952 0.036 Uiso 1 1 calc R . .
C030 C 0.3459(4) 1.0480(3) 0.57058(11) 0.0292(7) Uani 1 1 d . . .
H030 H 0.3334 1.1104 0.5918 0.035 Uiso 1 1 calc R . .
C031 C 0.8383(4) 0.5670(3) 0.55830(12) 0.0297(7) Uani 1 1 d . . .
H031 H 0.8271 0.6284 0.5801 0.036 Uiso 1 1 calc R . .
C032 C 0.7415(4) -0.0283(3) 0.29541(13) 0.0359(8) Uani 1 1 d . . .
H032 H 0.6758 -0.0880 0.2920 0.043 Uiso 1 1 calc R . .
C033 C 0.3982(4) 0.9473(3) 0.58629(11) 0.0286(7) Uani 1 1 d . . .
H033 H 0.4206 0.9415 0.6174 0.034 Uiso 1 1 calc R . .
C034 C 0.1242(4) 0.4987(3) 0.30485(12) 0.0333(8) Uani 1 1 d . . .
H034 H 0.0340 0.4741 0.3034 0.040 Uiso 1 1 calc R . .
B035 B 0.6956(4) 0.5606(3) 0.40558(13) 0.0251(7) Uani 1 1 d . . .
B036 B 0.2170(4) 1.0342(3) 0.41605(13) 0.0259(8) Uani 1 1 d . . .
B037 B 0.0216(4) 0.2037(3) 0.08621(13) 0.0248(7) Uani 1 1 d . . .
B38 B 0.5421(4) -0.3046(3) 0.08685(13) 0.0258(8) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 B037 1.379(4) . ?
F002 B037 1.384(4) . ?
F003 B38 1.383(4) . ?
F004 B38 1.387(4) . ?
F005 B035 1.389(4) . ?
F006 B036 1.382(4) . ?
F007 B036 1.384(5) . ?
F008 B035 1.389(4) . ?
O009 C00Q 1.363(4) . ?
O009 C01U 1.415(4) . ?
O00A C01T 1.364(4) . ?
O00A C01X 1.407(4) . ?
O00B C019 1.364(4) . ?
O00B C01H 1.408(4) . ?
N00C C00L 1.420(4) . ?
N00C C00O 1.352(4) . ?
N00C B037 1.574(4) . ?
N00D C00P 1.350(4) . ?
N00D C00U 1.424(4) . ?
N00D B38 1.570(4) . ?
N00E C017 1.385(4) . ?
N00E C01F 1.362(4) . ?
N00E B037 1.542(5) . ?
O10 C01Q 1.402(4) . ?
O10 C02W 1.370(4) . ?
N00G C016 1.384(4) . ?
N00G C01K 1.365(4) . ?
N00G B38 1.542(5) . ?
N00H C01E 1.367(4) . ?
N00H C01O 1.381(4) . ?
N00H B036 1.542(5) . ?
N00I C01N 1.367(4) . ?
N00I C023 1.385(4) . ?
N00I B035 1.538(5) . ?
C00J C00L 1.408(4) . ?
C00J C00R 1.388(5) . ?
C00J C00T 1.396(4) . ?
N00K C026 1.350(4) . ?
N00K C027 1.427(4) . ?
N00K B036 1.574(4) . ?
C00L C00Y 1.374(4) . ?
C35 C00S 1.389(5) . ?
C35 C00U 1.406(4) . ?
C35 C00V 1.390(5) . ?
N00N C01P 1.358(4) . ?
N00N C02G 1.422(4) . ?
N00N B035 1.564(4) . ?
C00O C00T 1.461(4) . ?
C00O C00X 1.416(5) . ?
C00P C00V 1.461(4) . ?
C00P C013 1.412(5) . ?
C00Q C00X 1.357(5) . ?
C00Q C017 1.443(4) . ?
C00R C015 1.422(5) . ?
C00R C01D 1.423(5) . ?
C00S C011 1.427(5) . ?
C00S C01B 1.424(5) . ?
C00T C00Z 1.389(4) . ?
C00U C010 1.375(4) . ?
C00V C00W 1.386(4) . ?
C00W H00W 0.9500 . ?
C00W C014 1.406(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C018 1.423(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.404(5) . ?
C010 H010 0.9500 . ?
C010 C012 1.424(5) . ?
C011 H011 0.9500 . ?
C011 C012 1.373(5) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C019 1.363(5) . ?
C014 H014 0.9500 . ?
C014 C01B 1.386(5) . ?
C015 H015 0.9500 . ?
C015 C018 1.378(5) . ?
C016 C019 1.439(4) . ?
C016 C01L 1.392(5) . ?
C017 C01I 1.386(5) . ?
C018 H018 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.383(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01F 1.375(5) . ?
C01C C01I 1.403(4) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01R 1.374(5) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01P 1.409(5) . ?
C01G C01T 1.363(5) . ?
C01H C024 1.375(5) . ?
C01H C02Z 1.382(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01O 1.394(5) . ?
C01J C01R 1.404(4) . ?
C01K H01K 0.9500 . ?
C01K C01Z 1.374(5) . ?
C01L H01L 0.9500 . ?
C01L C01Z 1.398(5) . ?
C01M H01M 0.9500 . ?
C01M C01Q 1.374(5) . ?
C01M C034 1.397(5) . ?
C01N H01N 0.9500 . ?
C01N C01W 1.375(5) . ?
C01O C02W 1.432(4) . ?
C01P C02V 1.467(4) . ?
C01Q C02C 1.376(5) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01U 1.381(5) . ?
C01S C02U 1.391(5) . ?
C01T C023 1.439(4) . ?
C01U C022 1.376(5) . ?
C01V H01V 0.9500 . ?
C01V C026 1.412(5) . ?
C01V C02W 1.367(5) . ?
C01W H01W 0.9500 . ?
C01W C02I 1.402(5) . ?
C01X C020 1.381(5) . ?
C01X C02B 1.378(5) . ?
C01Y C026 1.459(4) . ?
C01Y C029 1.389(4) . ?
C01Y C02O 1.396(4) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02K 1.392(5) . ?
C021 H021 0.9500 . ?
C021 C029 1.407(5) . ?
C021 C02Q 1.392(5) . ?
C022 H022 0.9500 . ?
C022 C02F 1.389(5) . ?
C023 C02I 1.392(5) . ?
C024 H024 0.9500 . ?
C024 C02S 1.396(5) . ?
C025 H025 0.9500 . ?
C025 C02F 1.386(5) . ?
C025 C02U 1.385(5) . ?
C027 C02L 1.377(4) . ?
C027 C02O 1.399(4) . ?
C028 C02O 1.392(5) . ?
C028 C02Q 1.417(5) . ?
C028 C033 1.423(5) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02P 1.413(5) . ?
C02A C02V 1.383(4) . ?
C02B H02B 0.9500 . ?
C02B C032 1.388(5) . ?
C02C H02C 0.9500 . ?
C02C C02H 1.392(5) . ?
C02D H02D 0.9500 . ?
C02D C02H 1.381(5) . ?
C02D C034 1.384(5) . ?
C02E H02E 0.9500 . ?
C02E C02G 1.376(5) . ?
C02E C031 1.417(5) . ?
C02F H02F 0.9500 . ?
C02G C02J 1.408(4) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J C02M 1.389(5) . ?
C02J C02V 1.399(5) . ?
C02K H02K 0.9500 . ?
C02K C02T 1.381(5) . ?
C02L H02L 0.9500 . ?
C02L C030 1.422(5) . ?
C02M C02X 1.427(5) . ?
C02M C02Y 1.419(5) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.379(5) . ?
C02N C02Z 1.396(5) . ?
C02P H02P 0.9500 . ?
C02P C02Y 1.391(5) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02S 1.383(6) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C032 1.377(6) . ?
C02U H02U 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C031 1.382(5) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C030 C033 1.381(5) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Q O009 C01U 119.4(2) . . ?
C01T O00A C01X 119.0(2) . . ?
C019 O00B C01H 118.6(3) . . ?
C00L N00C B037 125.0(2) . . ?
C00O N00C C00L 108.9(2) . . ?
C00O N00C B037 125.0(3) . . ?
C00P N00D C00U 108.7(3) . . ?
C00P N00D B38 126.1(3) . . ?
C00U N00D B38 123.5(2) . . ?
C017 N00E B037 127.8(3) . . ?
C01F N00E C017 106.9(3) . . ?
C01F N00E B037 124.0(3) . . ?
C02W O10 C01Q 119.0(3) . . ?
C016 N00G B38 128.5(3) . . ?
C01K N00G C016 106.6(3) . . ?
C01K N00G B38 122.3(3) . . ?
C01E N00H C01O 106.8(3) . . ?
C01E N00H B036 123.7(3) . . ?
C01O N00H B036 128.5(3) . . ?
C01N N00I C023 106.7(3) . . ?
C01N N00I B035 122.5(3) . . ?
C023 N00I B035 128.1(3) . . ?
C00R C00J C00L 125.1(3) . . ?
C00R C00J C00T 125.4(3) . . ?
C00T C00J C00L 109.4(3) . . ?
C026 N00K C027 108.8(3) . . ?
C026 N00K B036 125.0(3) . . ?
C027 N00K B036 124.8(3) . . ?
C00J C00L N00C 107.2(3) . . ?
C00Y C00L N00C 134.0(3) . . ?
C00Y C00L C00J 118.8(3) . . ?
C00S C35 C00U 125.0(3) . . ?
C00S C35 C00V 125.5(3) . . ?
C00V C35 C00U 109.5(3) . . ?
C01P N00N C02G 108.8(3) . . ?
C01P N00N B035 125.7(3) . . ?
C02G N00N B035 124.0(3) . . ?
N00C C00O C00T 109.0(3) . . ?
N00C C00O C00X 128.0(3) . . ?
C00X C00O C00T 123.0(3) . . ?
N00D C00P C00V 109.1(3) . . ?
N00D C00P C013 128.5(3) . . ?
C013 C00P C00V 122.4(3) . . ?
O009 C00Q C017 109.5(3) . . ?
C00X C00Q O009 121.9(3) . . ?
C00X C00Q C017 128.3(3) . . ?
C00J C00R C015 115.7(3) . . ?
C00J C00R C01D 114.7(3) . . ?
C015 C00R C01D 129.5(3) . . ?
C35 C00S C011 115.9(3) . . ?
C35 C00S C01B 114.8(3) . . ?
C01B C00S C011 129.3(3) . . ?
C00J C00T C00O 105.5(3) . . ?
C00Z C00T C00J 119.0(3) . . ?
C00Z C00T C00O 135.5(3) . . ?
C35 C00U N00D 107.1(3) . . ?
C010 C00U N00D 134.0(3) . . ?
C010 C00U C35 118.9(3) . . ?
C35 C00V C00P 105.6(3) . . ?
C00W C00V C35 119.1(3) . . ?
C00W C00V C00P 135.3(3) . . ?
C00V C00W H00W 121.4 . . ?
C00V C00W C014 117.1(3) . . ?
C014 C00W H00W 121.4 . . ?
C00O C00X H00X 115.5 . . ?
C00Q C00X C00O 128.9(3) . . ?
C00Q C00X H00X 115.5 . . ?
C00L C00Y H00Y 121.5 . . ?
C00L C00Y C018 117.0(3) . . ?
C018 C00Y H00Y 121.5 . . ?
C00T C00Z H00Z 121.5 . . ?
C00T C00Z C01A 117.0(3) . . ?
C01A C00Z H00Z 121.5 . . ?
C00U C010 H010 121.5 . . ?
C00U C010 C012 117.0(3) . . ?
C012 C010 H010 121.5 . . ?
C00S C011 H011 120.5 . . ?
C012 C011 C00S 119.0(3) . . ?
C012 C011 H011 120.5 . . ?
C010 C012 H012 117.9 . . ?
C011 C012 C010 124.2(3) . . ?
C011 C012 H012 117.9 . . ?
C00P C013 H013 114.7 . . ?
C019 C013 C00P 130.6(3) . . ?
C019 C013 H013 114.7 . . ?
C00W C014 H014 118.4 . . ?
C01B C014 C00W 123.2(3) . . ?
C01B C014 H014 118.4 . . ?
C00R C015 H015 120.4 . . ?
C018 C015 C00R 119.3(3) . . ?
C018 C015 H015 120.4 . . ?
N00G C016 C019 123.9(3) . . ?
N00G C016 C01L 109.1(3) . . ?
C01L C016 C019 126.6(3) . . ?
N00E C017 C00Q 124.1(3) . . ?
N00E C017 C01I 109.0(3) . . ?
C01I C017 C00Q 126.9(3) . . ?
C00Y C018 H018 118.0 . . ?
C015 C018 C00Y 124.0(3) . . ?
C015 C018 H018 118.0 . . ?
O00B C019 C016 109.9(3) . . ?
C013 C019 O00B 121.0(3) . . ?
C013 C019 C016 128.9(3) . . ?
C00Z C01A H01A 118.3 . . ?
C01D C01A C00Z 123.3(3) . . ?
C01D C01A H01A 118.3 . . ?
C00S C01B H01B 119.9 . . ?
C014 C01B C00S 120.2(3) . . ?
C014 C01B H01B 119.9 . . ?
C01F C01C H01C 126.5 . . ?
C01F C01C C01I 107.0(3) . . ?
C01I C01C H01C 126.5 . . ?
C00R C01D H01D 119.8 . . ?
C01A C01D C00R 120.4(3) . . ?
C01A C01D H01D 119.8 . . ?
N00H C01E H01E 124.8 . . ?
N00H C01E C01R 110.3(3) . . ?
C01R C01E H01E 124.8 . . ?
N00E C01F C01C 110.2(3) . . ?
N00E C01F H01F 124.9 . . ?
C01C C01F H01F 124.9 . . ?
C01P C01G H01G 114.9 . . ?
C01T C01G H01G 114.9 . . ?
C01T C01G C01P 130.2(3) . . ?
C024 C01H O00B 119.2(3) . . ?
C024 C01H C02Z 122.5(3) . . ?
C02Z C01H O00B 118.2(3) . . ?
C017 C01I C01C 106.9(3) . . ?
C017 C01I H01I 126.5 . . ?
C01C C01I H01I 126.5 . . ?
C01O C01J H01J 126.7 . . ?
C01O C01J C01R 106.7(3) . . ?
C01R C01J H01J 126.7 . . ?
N00G C01K H01K 124.8 . . ?
N00G C01K C01Z 110.4(3) . . ?
C01Z C01K H01K 124.8 . . ?
C016 C01L H01L 126.6 . . ?
C016 C01L C01Z 106.8(3) . . ?
C01Z C01L H01L 126.6 . . ?
C01Q C01M H01M 120.6 . . ?
C01Q C01M C034 118.8(3) . . ?
C034 C01M H01M 120.6 . . ?
N00I C01N H01N 124.8 . . ?
N00I C01N C01W 110.3(3) . . ?
C01W C01N H01N 124.8 . . ?
N00H C01O C01J 109.2(3) . . ?
N00H C01O C02W 124.2(3) . . ?
C01J C01O C02W 126.6(3) . . ?
N00N C01P C01G 128.6(3) . . ?
N00N C01P C02V 108.9(3) . . ?
C01G C01P C02V 122.4(3) . . ?
C01M C01Q O10 118.9(3) . . ?
C01M C01Q C02C 122.3(3) . . ?
C02C C01Q O10 118.6(3) . . ?
C01E C01R C01J 107.1(3) . . ?
C01E C01R H01R 126.5 . . ?
C01J C01R H01R 126.5 . . ?
C01U C01S H01S 120.8 . . ?
C01U C01S C02U 118.4(3) . . ?
C02U C01S H01S 120.8 . . ?
O00A C01T C023 109.9(3) . . ?
C01G C01T O00A 121.0(3) . . ?
C01G C01T C023 129.0(3) . . ?
C01S C01U O009 119.3(3) . . ?
C022 C01U O009 117.9(3) . . ?
C022 C01U C01S 122.6(3) . . ?
C026 C01V H01V 115.8 . . ?
C02W C01V H01V 115.8 . . ?
C02W C01V C026 128.5(3) . . ?
C01N C01W H01W 126.5 . . ?
C01N C01W C02I 107.1(3) . . ?
C02I C01W H01W 126.5 . . ?
C020 C01X O00A 119.2(3) . . ?
C02B C01X O00A 118.7(3) . . ?
C02B C01X C020 122.0(3) . . ?
C029 C01Y C026 135.2(3) . . ?
C029 C01Y C02O 119.1(3) . . ?
C02O C01Y C026 105.7(3) . . ?
C01K C01Z C01L 107.1(3) . . ?
C01K C01Z H01Z 126.4 . . ?
C01L C01Z H01Z 126.4 . . ?
C01X C020 H020 120.6 . . ?
C01X C020 C02K 118.8(3) . . ?
C02K C020 H020 120.6 . . ?
C029 C021 H021 118.5 . . ?
C02Q C021 H021 118.5 . . ?
C02Q C021 C029 123.1(3) . . ?
C01U C022 H022 120.9 . . ?
C01U C022 C02F 118.1(3) . . ?
C02F C022 H022 120.9 . . ?
N00I C023 C01T 123.8(3) . . ?
N00I C023 C02I 109.1(3) . . ?
C02I C023 C01T 126.8(3) . . ?
C01H C024 H024 120.9 . . ?
C01H C024 C02S 118.2(3) . . ?
C02S C024 H024 120.9 . . ?
C02F C025 H025 120.0 . . ?
C02U C025 H025 120.0 . . ?
C02U C025 C02F 120.0(3) . . ?
N00K C026 C01V 128.6(3) . . ?
N00K C026 C01Y 108.9(3) . . ?
C01V C026 C01Y 122.6(3) . . ?
C02L C027 N00K 133.8(3) . . ?
C02L C027 C02O 119.0(3) . . ?
C02O C027 N00K 107.2(3) . . ?
C02O C028 C02Q 115.0(3) . . ?
C02O C028 C033 115.5(3) . . ?
C02Q C028 C033 129.5(3) . . ?
C01Y C029 C021 117.1(3) . . ?
C01Y C029 H029 121.4 . . ?
C021 C029 H029 121.4 . . ?
C02P C02A H02A 121.3 . . ?
C02V C02A H02A 121.3 . . ?
C02V C02A C02P 117.4(3) . . ?
C01X C02B H02B 120.9 . . ?
C01X C02B C032 118.2(3) . . ?
C032 C02B H02B 120.9 . . ?
C01Q C02C H02C 120.7 . . ?
C01Q C02C C02H 118.6(3) . . ?
C02H C02C H02C 120.7 . . ?
C02H C02D H02D 119.7 . . ?
C02H C02D C034 120.6(3) . . ?
C034 C02D H02D 119.7 . . ?
C02G C02E H02E 121.3 . . ?
C02G C02E C031 117.3(3) . . ?
C031 C02E H02E 121.3 . . ?
C022 C02F H02F 119.7 . . ?
C025 C02F C022 120.6(3) . . ?
C025 C02F H02F 119.7 . . ?
C02E C02G N00N 134.1(3) . . ?
C02E C02G C02J 118.5(3) . . ?
C02J C02G N00N 107.3(3) . . ?
C02C C02H H02H 120.0 . . ?
C02D C02H C02C 120.0(3) . . ?
C02D C02H H02H 120.0 . . ?
C01W C02I H02I 126.6 . . ?
C023 C02I C01W 106.8(3) . . ?
C023 C02I H02I 126.6 . . ?
C02M C02J C02G 125.4(3) . . ?
C02M C02J C02V 125.0(3) . . ?
C02V C02J C02G 109.5(3) . . ?
C020 C02K H02K 120.0 . . ?
C02T C02K C020 119.9(3) . . ?
C02T C02K H02K 120.0 . . ?
C027 C02L H02L 121.6 . . ?
C027 C02L C030 116.9(3) . . ?
C030 C02L H02L 121.6 . . ?
C02J C02M C02X 115.4(3) . . ?
C02J C02M C02Y 115.3(3) . . ?
C02Y C02M C02X 129.3(3) . . ?
C02R C02N H02N 120.1 . . ?
C02R C02N C02Z 119.8(3) . . ?
C02Z C02N H02N 120.1 . . ?
C01Y C02O C027 109.4(3) . . ?
C028 C02O C01Y 125.2(3) . . ?
C028 C02O C027 125.3(3) . . ?
C02A C02P H02P 118.6 . . ?
C02Y C02P C02A 122.8(3) . . ?
C02Y C02P H02P 118.6 . . ?
C021 C02Q C028 120.4(3) . . ?
C021 C02Q H02Q 119.8 . . ?
C028 C02Q H02Q 119.8 . . ?
C02N C02R H02R 119.7 . . ?
C02N C02R C02S 120.7(3) . . ?
C02S C02R H02R 119.7 . . ?
C024 C02S H02S 119.9 . . ?
C02R C02S C024 120.2(4) . . ?
C02R C02S H02S 119.9 . . ?
C02K C02T H02T 119.9 . . ?
C032 C02T C02K 120.2(3) . . ?
C032 C02T H02T 119.9 . . ?
C01S C02U H02U 119.9 . . ?
C025 C02U C01S 120.2(3) . . ?
C025 C02U H02U 119.9 . . ?
C02A C02V C01P 135.4(3) . . ?
C02A C02V C02J 119.2(3) . . ?
C02J C02V C01P 105.4(3) . . ?
O10 C02W C01O 110.3(3) . . ?
C01V C02W O10 120.6(3) . . ?
C01V C02W C01O 128.8(3) . . ?
C02M C02X H02X 120.3 . . ?
C031 C02X C02M 119.3(3) . . ?
C031 C02X H02X 120.3 . . ?
C02M C02Y H02Y 119.9 . . ?
C02P C02Y C02M 120.3(3) . . ?
C02P C02Y H02Y 119.9 . . ?
C01H C02Z C02N 118.5(3) . . ?
C01H C02Z H02Z 120.7 . . ?
C02N C02Z H02Z 120.7 . . ?
C02L C030 H030 118.0 . . ?
C033 C030 C02L 124.0(3) . . ?
C033 C030 H030 118.0 . . ?
C02E C031 H031 118.0 . . ?
C02X C031 C02E 123.9(3) . . ?
C02X C031 H031 118.0 . . ?
C02B C032 H032 119.6 . . ?
C02T C032 C02B 120.8(3) . . ?
C02T C032 H032 119.6 . . ?
C028 C033 H033 120.4 . . ?
C030 C033 C028 119.3(3) . . ?
C030 C033 H033 120.4 . . ?
C01M C034 H034 120.2 . . ?
C02D C034 C01M 119.6(3) . . ?
C02D C034 H034 120.2 . . ?
F005 B035 F008 110.9(3) . . ?
F005 B035 N00I 109.8(3) . . ?
F005 B035 N00N 108.1(3) . . ?
F008 B035 N00I 108.6(3) . . ?
F008 B035 N00N 108.6(3) . . ?
N00I B035 N00N 110.9(3) . . ?
F006 B036 F007 111.4(3) . . ?
F006 B036 N00H 108.7(3) . . ?
F006 B036 N00K 109.0(3) . . ?
F007 B036 N00H 110.6(3) . . ?
F007 B036 N00K 107.8(3) . . ?
N00H B036 N00K 109.4(3) . . ?
F001 B037 F002 111.4(3) . . ?
F001 B037 N00C 108.3(3) . . ?
F001 B037 N00E 110.9(3) . . ?
F002 B037 N00C 108.8(3) . . ?
F002 B037 N00E 108.3(3) . . ?
N00E B037 N00C 109.1(3) . . ?
F003 B38 F004 111.0(3) . . ?
F003 B38 N00D 108.9(3) . . ?
F003 B38 N00G 108.4(3) . . ?
F004 B38 N00D 107.7(3) . . ?
F004 B38 N00G 109.9(3) . . ?
N00G B38 N00D 111.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O009 C00Q C00X C00O -174.3(3) . . . . ?
O009 C00Q C017 N00E -164.7(3) . . . . ?
O009 C00Q C017 C01I 17.7(5) . . . . ?
O009 C01U C022 C02F -174.2(3) . . . . ?
O00A C01T C023 N00I 172.7(3) . . . . ?
O00A C01T C023 C02I -14.2(5) . . . . ?
O00A C01X C020 C02K -176.6(3) . . . . ?
O00A C01X C02B C032 176.3(3) . . . . ?
O00B C01H C024 C02S -177.3(3) . . . . ?
O00B C01H C02Z C02N 177.2(3) . . . . ?
N00C C00L C00Y C018 -179.2(3) . . . . ?
N00C C00O C00T C00J -0.1(4) . . . . ?
N00C C00O C00T C00Z 178.5(4) . . . . ?
N00C C00O C00X C00Q -22.5(6) . . . . ?
N00D C00P C00V C35 -1.1(3) . . . . ?
N00D C00P C00V C00W 178.7(3) . . . . ?
N00D C00P C013 C019 -13.7(6) . . . . ?
N00D C00U C010 C012 -178.1(3) . . . . ?
N00E C017 C01I C01C -0.2(4) . . . . ?
O10 C01Q C02C C02H -174.7(3) . . . . ?
N00G C016 C019 O00B -173.8(3) . . . . ?
N00G C016 C019 C013 10.4(6) . . . . ?
N00G C016 C01L C01Z -0.4(4) . . . . ?
N00G C01K C01Z C01L -0.3(4) . . . . ?
N00H C01E C01R C01J 0.4(4) . . . . ?
N00H C01O C02W O10 166.2(3) . . . . ?
N00H C01O C02W C01V -20.6(6) . . . . ?
N00I C01N C01W C02I 0.3(4) . . . . ?
N00I C023 C02I C01W 1.0(4) . . . . ?
C00J C00L C00Y C018 0.3(5) . . . . ?
C00J C00R C015 C018 0.7(5) . . . . ?
C00J C00R C01D C01A -0.8(5) . . . . ?
C00J C00T C00Z C01A -1.5(5) . . . . ?
N00K C027 C02L C030 178.4(3) . . . . ?
N00K C027 C02O C01Y -0.3(4) . . . . ?
N00K C027 C02O C028 -178.9(3) . . . . ?
C00L N00C C00O C00T 0.5(3) . . . . ?
C00L N00C C00O C00X -178.0(3) . . . . ?
C00L N00C B037 F001 99.4(3) . . . . ?
C00L N00C B037 F002 -21.8(4) . . . . ?
C00L N00C B037 N00E -139.8(3) . . . . ?
C00L C00J C00R C015 -1.1(5) . . . . ?
C00L C00J C00R C01D -179.6(3) . . . . ?
C00L C00J C00T C00O -0.3(4) . . . . ?
C00L C00J C00T C00Z -179.2(3) . . . . ?
C00L C00Y C018 C015 -0.6(5) . . . . ?
C35 C00S C011 C012 0.9(5) . . . . ?
C35 C00S C01B C014 -0.7(5) . . . . ?
C35 C00U C010 C012 1.2(5) . . . . ?
C35 C00V C00W C014 -2.0(4) . . . . ?
N00N C01P C02V C02A -178.1(4) . . . . ?
N00N C01P C02V C02J 1.3(4) . . . . ?
N00N C02G C02J C02M -180.0(3) . . . . ?
N00N C02G C02J C02V -0.7(4) . . . . ?
C00O N00C C00L C00J -0.7(3) . . . . ?
C00O N00C C00L C00Y 178.8(4) . . . . ?
C00O N00C B037 F001 -66.8(4) . . . . ?
C00O N00C B037 F002 171.9(3) . . . . ?
C00O N00C B037 N00E 54.0(4) . . . . ?
C00O C00T C00Z C01A -179.9(3) . . . . ?
C00P N00D C00U C35 -0.5(3) . . . . ?
C00P N00D C00U C010 178.8(4) . . . . ?
C00P N00D B38 F003 167.3(3) . . . . ?
C00P N00D B38 F004 -72.3(4) . . . . ?
C00P N00D B38 N00G 48.0(4) . . . . ?
C00P C00V C00W C014 178.2(3) . . . . ?
C00P C013 C019 O00B -177.6(3) . . . . ?
C00P C013 C019 C016 -2.2(6) . . . . ?
C00Q O009 C01U C01S 95.0(4) . . . . ?
C00Q O009 C01U C022 -89.5(4) . . . . ?
C00Q C017 C01I C01C 177.8(3) . . . . ?
C00R C00J C00L N00C -179.8(3) . . . . ?
C00R C00J C00L C00Y 0.6(5) . . . . ?
C00R C00J C00T C00O -179.9(3) . . . . ?
C00R C00J C00T C00Z 1.3(5) . . . . ?
C00R C015 C018 C00Y 0.1(5) . . . . ?
C00S C35 C00U N00D 178.8(3) . . . . ?
C00S C35 C00U C010 -0.7(5) . . . . ?
C00S C35 C00V C00P -178.2(3) . . . . ?
C00S C35 C00V C00W 2.0(5) . . . . ?
C00S C011 C012 C010 -0.3(5) . . . . ?
C00T C00J C00L N00C 0.6(3) . . . . ?
C00T C00J C00L C00Y -179.0(3) . . . . ?
C00T C00J C00R C015 178.4(3) . . . . ?
C00T C00J C00R C01D -0.1(5) . . . . ?
C00T C00O C00X C00Q 159.1(3) . . . . ?
C00T C00Z C01A C01D 0.6(5) . . . . ?
C00U N00D C00P C00V 1.0(3) . . . . ?
C00U N00D C00P C013 -176.8(3) . . . . ?
C00U N00D B38 F003 -29.3(4) . . . . ?
C00U N00D B38 F004 91.2(3) . . . . ?
C00U N00D B38 N00G -148.6(3) . . . . ?
C00U C35 C00S C011 -0.4(5) . . . . ?
C00U C35 C00S C01B -179.3(3) . . . . ?
C00U C35 C00V C00P 0.7(3) . . . . ?
C00U C35 C00V C00W -179.1(3) . . . . ?
C00U C010 C012 C011 -0.7(5) . . . . ?
C00V C35 C00S C011 178.4(3) . . . . ?
C00V C35 C00S C01B -0.6(5) . . . . ?
C00V C35 C00U N00D -0.2(3) . . . . ?
C00V C35 C00U C010 -179.6(3) . . . . ?
C00V C00P C013 C019 168.8(3) . . . . ?
C00V C00W C014 C01B 0.8(5) . . . . ?
C00W C014 C01B C00S 0.6(5) . . . . ?
C00X C00O C00T C00J 178.5(3) . . . . ?
C00X C00O C00T C00Z -2.9(6) . . . . ?
C00X C00Q C017 N00E 20.8(6) . . . . ?
C00X C00Q C017 C01I -156.8(4) . . . . ?
C00Z C01A C01D C00R 0.6(5) . . . . ?
C011 C00S C01B C014 -179.5(3) . . . . ?
C013 C00P C00V C35 176.9(3) . . . . ?
C013 C00P C00V C00W -3.4(6) . . . . ?
C015 C00R C01D C01A -179.1(3) . . . . ?
C016 N00G C01K C01Z 0.0(4) . . . . ?
C016 N00G B38 F003 -177.0(3) . . . . ?
C016 N00G B38 F004 61.6(4) . . . . ?
C016 N00G B38 N00D -57.4(4) . . . . ?
C016 C01L C01Z C01K 0.4(4) . . . . ?
C017 N00E C01F C01C 0.8(4) . . . . ?
C017 N00E B037 F001 61.9(4) . . . . ?
C017 N00E B037 F002 -175.5(3) . . . . ?
C017 N00E B037 N00C -57.2(4) . . . . ?
C017 C00Q C00X C00O -0.4(6) . . . . ?
C019 O00B C01H C024 -95.0(4) . . . . ?
C019 O00B C01H C02Z 87.7(4) . . . . ?
C019 C016 C01L C01Z 172.9(3) . . . . ?
C01B C00S C011 C012 179.6(3) . . . . ?
C01D C00R C015 C018 178.9(3) . . . . ?
C01E N00H C01O C01J 0.1(4) . . . . ?
C01E N00H C01O C02W 178.0(3) . . . . ?
C01E N00H B036 F006 -18.8(4) . . . . ?
C01E N00H B036 F007 103.7(3) . . . . ?
C01E N00H B036 N00K -137.7(3) . . . . ?
C01F N00E C017 C00Q -178.4(3) . . . . ?
C01F N00E C017 C01I -0.4(4) . . . . ?
C01F N00E B037 F001 -103.2(3) . . . . ?
C01F N00E B037 F002 19.3(4) . . . . ?
C01F N00E B037 N00C 137.6(3) . . . . ?
C01F C01C C01I C017 0.6(4) . . . . ?
C01G C01P C02V C02A 3.0(6) . . . . ?
C01G C01P C02V C02J -177.7(3) . . . . ?
C01G C01T C023 N00I -11.3(6) . . . . ?
C01G C01T C023 C02I 161.8(4) . . . . ?
C01H O00B C019 C013 5.6(5) . . . . ?
C01H O00B C019 C016 -170.6(3) . . . . ?
C01H C024 C02S C02R 0.0(6) . . . . ?
C01I C01C C01F N00E -0.9(4) . . . . ?
C01J C01O C02W O10 -16.3(5) . . . . ?
C01J C01O C02W C01V 156.9(4) . . . . ?
C01K N00G C016 C019 -173.3(3) . . . . ?
C01K N00G C016 C01L 0.3(4) . . . . ?
C01K N00G B38 F003 23.8(4) . . . . ?
C01K N00G B38 F004 -97.7(4) . . . . ?
C01K N00G B38 N00D 143.4(3) . . . . ?
C01L C016 C019 O00B 13.8(5) . . . . ?
C01L C016 C019 C013 -162.0(4) . . . . ?
C01M C01Q C02C C02H 0.4(5) . . . . ?
C01N N00I C023 C01T 173.4(3) . . . . ?
C01N N00I C023 C02I -0.7(4) . . . . ?
C01N N00I B035 F005 98.2(4) . . . . ?
C01N N00I B035 F008 -23.2(4) . . . . ?
C01N N00I B035 N00N -142.4(3) . . . . ?
C01N C01W C02I C023 -0.8(4) . . . . ?
C01O N00H C01E C01R -0.3(4) . . . . ?
C01O N00H B036 F006 174.2(3) . . . . ?
C01O N00H B036 F007 -63.2(4) . . . . ?
C01O N00H B036 N00K 55.3(4) . . . . ?
C01O C01J C01R C01E -0.4(4) . . . . ?
C01P N00N C02G C02E -178.2(4) . . . . ?
C01P N00N C02G C02J 1.5(3) . . . . ?
C01P N00N B035 F005 71.8(4) . . . . ?
C01P N00N B035 F008 -167.8(3) . . . . ?
C01P N00N B035 N00I -48.6(4) . . . . ?
C01P C01G C01T O00A 178.0(3) . . . . ?
C01P C01G C01T C023 2.4(6) . . . . ?
C01Q O10 C02W C01O -163.6(3) . . . . ?
C01Q O10 C02W C01V 22.6(5) . . . . ?
C01Q C01M C034 C02D 0.3(5) . . . . ?
C01Q C02C C02H C02D 0.4(5) . . . . ?
C01R C01J C01O N00H 0.2(4) . . . . ?
C01R C01J C01O C02W -177.6(3) . . . . ?
C01S C01U C022 C02F 1.1(5) . . . . ?
C01T O00A C01X C020 -78.9(4) . . . . ?
C01T O00A C01X C02B 104.2(4) . . . . ?
C01T C01G C01P N00N 14.7(6) . . . . ?
C01T C01G C01P C02V -166.6(3) . . . . ?
C01T C023 C02I C01W -173.0(3) . . . . ?
C01U O009 C00Q C00X -17.5(5) . . . . ?
C01U O009 C00Q C017 167.6(3) . . . . ?
C01U C01S C02U C025 -0.1(5) . . . . ?
C01U C022 C02F C025 -0.9(5) . . . . ?
C01X O00A C01T C01G -9.1(5) . . . . ?
C01X O00A C01T C023 167.2(3) . . . . ?
C01X C020 C02K C02T -0.3(5) . . . . ?
C01X C02B C032 C02T 1.0(6) . . . . ?
C020 C01X C02B C032 -0.5(5) . . . . ?
C020 C02K C02T C032 0.8(6) . . . . ?
C023 N00I C01N C01W 0.2(4) . . . . ?
C023 N00I B035 F005 -60.9(4) . . . . ?
C023 N00I B035 F008 177.7(3) . . . . ?
C023 N00I B035 N00N 58.5(4) . . . . ?
C024 C01H C02Z C02N 0.0(5) . . . . ?
C026 N00K C027 C02L -178.6(4) . . . . ?
C026 N00K C027 C02O 0.6(3) . . . . ?
C026 N00K B036 F006 -172.3(3) . . . . ?
C026 N00K B036 F007 66.7(4) . . . . ?
C026 N00K B036 N00H -53.6(4) . . . . ?
C026 C01V C02W O10 173.5(3) . . . . ?
C026 C01V C02W C01O 0.9(6) . . . . ?
C026 C01Y C029 C021 -178.6(3) . . . . ?
C026 C01Y C02O C027 -0.1(4) . . . . ?
C026 C01Y C02O C028 178.5(3) . . . . ?
C027 N00K C026 C01V 179.2(3) . . . . ?
C027 N00K C026 C01Y -0.7(4) . . . . ?
C027 N00K B036 F006 22.4(4) . . . . ?
C027 N00K B036 F007 -98.6(3) . . . . ?
C027 N00K B036 N00H 141.1(3) . . . . ?
C027 C02L C030 C033 0.7(5) . . . . ?
C029 C01Y C026 N00K -178.9(4) . . . . ?
C029 C01Y C026 C01V 1.2(6) . . . . ?
C029 C01Y C02O C027 179.4(3) . . . . ?
C029 C01Y C02O C028 -1.9(5) . . . . ?
C029 C021 C02Q C028 0.0(5) . . . . ?
C02A C02P C02Y C02M -1.2(5) . . . . ?
C02B C01X C020 C02K 0.1(5) . . . . ?
C02E C02G C02J C02M -0.2(5) . . . . ?
C02E C02G C02J C02V 179.1(3) . . . . ?
C02F C025 C02U C01S 0.3(6) . . . . ?
C02G N00N C01P C01G 177.1(3) . . . . ?
C02G N00N C01P C02V -1.7(3) . . . . ?
C02G N00N B035 F005 -92.8(3) . . . . ?
C02G N00N B035 F008 27.6(4) . . . . ?
C02G N00N B035 N00I 146.7(3) . . . . ?
C02G C02E C031 C02X 0.9(5) . . . . ?
C02G C02J C02M C02X 0.4(5) . . . . ?
C02G C02J C02M C02Y 179.6(3) . . . . ?
C02G C02J C02V C01P -0.3(4) . . . . ?
C02G C02J C02V C02A 179.2(3) . . . . ?
C02H C02D C034 C01M 0.5(5) . . . . ?
C02J C02M C02X C031 0.1(5) . . . . ?
C02J C02M C02Y C02P 0.9(5) . . . . ?
C02K C02T C032 C02B -1.1(6) . . . . ?
C02L C027 C02O C01Y 179.1(3) . . . . ?
C02L C027 C02O C028 0.5(5) . . . . ?
C02L C030 C033 C028 0.0(5) . . . . ?
C02M C02J C02V C01P 179.0(3) . . . . ?
C02M C02J C02V C02A -1.6(5) . . . . ?
C02M C02X C031 C02E -0.7(5) . . . . ?
C02N C02R C02S C024 0.4(6) . . . . ?
C02O C01Y C026 N00K 0.5(4) . . . . ?
C02O C01Y C026 C01V -179.4(3) . . . . ?
C02O C01Y C029 C021 2.0(5) . . . . ?
C02O C027 C02L C030 -0.8(5) . . . . ?
C02O C028 C02Q C021 0.3(5) . . . . ?
C02O C028 C033 C030 -0.4(5) . . . . ?
C02P C02A C02V C01P -179.5(3) . . . . ?
C02P C02A C02V C02J 1.2(5) . . . . ?
C02Q C021 C029 C01Y -1.2(5) . . . . ?
C02Q C028 C02O C01Y 0.7(5) . . . . ?
C02Q C028 C02O C027 179.1(3) . . . . ?
C02Q C028 C033 C030 -179.2(3) . . . . ?
C02R C02N C02Z C01H 0.4(5) . . . . ?
C02U C01S C01U O009 174.7(3) . . . . ?
C02U C01S C01U C022 -0.6(5) . . . . ?
C02U C025 C02F C022 0.2(5) . . . . ?
C02V C02A C02P C02Y 0.1(5) . . . . ?
C02V C02J C02M C02X -178.8(3) . . . . ?
C02V C02J C02M C02Y 0.5(5) . . . . ?
C02W O10 C01Q C01M 74.9(4) . . . . ?
C02W O10 C01Q C02C -109.9(4) . . . . ?
C02W C01V C026 N00K 20.2(6) . . . . ?
C02W C01V C026 C01Y -159.9(4) . . . . ?
C02X C02M C02Y C02P 180.0(3) . . . . ?
C02Y C02M C02X C031 -179.0(3) . . . . ?
C02Z C01H C024 C02S -0.2(5) . . . . ?
C02Z C02N C02R C02S -0.6(6) . . . . ?
C031 C02E C02G N00N 179.2(3) . . . . ?
C031 C02E C02G C02J -0.4(5) . . . . ?
C033 C028 C02O C01Y -178.3(3) . . . . ?
C033 C028 C02O C027 0.2(5) . . . . ?
C033 C028 C02Q C021 179.0(3) . . . . ?
C034 C01M C01Q O10 174.3(3) . . . . ?
C034 C01M C01Q C02C -0.7(5) . . . . ?
C034 C02D C02H C02C -0.8(6) . . . . ?
B035 N00I C01N C01W -162.7(3) . . . . ?
B035 N00I C023 C01T -24.9(5) . . . . ?
B035 N00I C023 C02I 161.0(3) . . . . ?
B035 N00N C01P C01G 10.5(5) . . . . ?
B035 N00N C01P C02V -168.3(3) . . . . ?
B035 N00N C02G C02E -11.3(5) . . . . ?
B035 N00N C02G C02J 168.4(3) . . . . ?
B036 N00H C01E C01R -169.7(3) . . . . ?
B036 N00H C01O C01J 168.8(3) . . . . ?
B036 N00H C01O C02W -13.3(5) . . . . ?
B036 N00K C026 C01V 11.9(5) . . . . ?
B036 N00K C026 C01Y -168.0(3) . . . . ?
B036 N00K C027 C02L -11.3(6) . . . . ?
B036 N00K C027 C02O 167.9(3) . . . . ?
B037 N00C C00L C00J -168.8(3) . . . . ?
B037 N00C C00L C00Y 10.7(5) . . . . ?
B037 N00C C00O C00T 168.6(3) . . . . ?
B037 N00C C00O C00X -9.9(5) . . . . ?
B037 N00E C017 C00Q 14.4(5) . . . . ?
B037 N00E C017 C01I -167.6(3) . . . . ?
B037 N00E C01F C01C 168.6(3) . . . . ?
B38 N00D C00P C00V 166.5(3) . . . . ?
B38 N00D C00P C013 -11.3(5) . . . . ?
B38 N00D C00U C35 -166.5(3) . . . . ?
B38 N00D C00U C010 12.8(5) . . . . ?
B38 N00G C016 C019 24.9(5) . . . . ?
B38 N00G C016 C01L -161.6(3) . . . . ?
B38 N00G C01K C01Z 163.2(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 2.128
_oxdiff_exptl_absorpt_empirical_full_min 0.451
