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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yzl-3-20
_database_code_depnum_ccdc_archive 'CCDC 2531077'
loop_
_audit_author_name
_audit_author_address
'Qian Shu'
;Wuhan university of technology
China
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        yzl
_chemical_formula_moiety         'C27 H19 N O'
_chemical_formula_sum            'C27 H19 N O'
_chemical_formula_weight         373.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.6548(6)
_cell_length_b                   18.6047(8)
_cell_length_c                   8.5036(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.736(4)
_cell_angle_gamma                90
_cell_volume                     2129.17(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      4.0530
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_preparation       293
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4805
_diffrn_reflns_point_group_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.579
_diffrn_reflns_theta_full        63.637
_diffrn_reflns_theta_max         63.637
_diffrn_reflns_theta_min         4.054
_diffrn_ambient_temperature      293(2)
_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    -43.00  27.00   0.50    0.24    --   39.95 -19.00   0.00  140
  2  ω    106.00 167.00   0.50    0.97    --  108.87 102.00  75.00  122
  3  ω     95.00 172.00   0.50    0.97    --  108.87 125.00  30.00  154
  4  ω    -34.00  16.00   0.50    0.24    --   39.95 -19.00-150.00  100
  5  ω     37.00  64.00   0.50    0.97    --  108.87 -61.00  90.00   54
  6  ω     36.00  67.00   0.50    0.97    --  108.87 -61.00 120.00   62
  7  ω     40.00  66.00   0.50    0.97    --  108.87 -61.00  60.00   52
  8  ω     39.00  64.00   0.50    0.97    --  108.87 -61.00   0.00   50
  9  ω     39.00  65.00   0.50    0.97    --  108.87 -61.00-150.00   52
 10  ω     34.00  71.00   0.50    0.97    --  108.87 -61.00-180.00   74
 11  ω     36.00  66.00   0.50    0.97    --  108.87 -61.00 -30.00   60
 12  ω     30.00  55.00   0.50    0.97    --  108.87 -94.00  30.00   50
 13  ω     35.00 100.00   0.50    0.97    --  108.87-125.00  90.00  130
 14  ω     60.00 101.00   0.50    0.97    --  108.87 -94.00  30.00   82
 15  ω     65.00 102.00   0.50    0.97    --  108.87-102.00 -27.00   74
 16  ω     28.00  86.00   0.50    0.24    --   39.95-102.00 -27.00  116
 17  ω    -27.00  43.00   0.50    0.24    --  -39.95  19.00-180.00  140
 18  ω      4.00  41.00   0.50    0.24    --  -39.95  37.00 -60.00   74
 19  ω    -42.00  -1.00   0.50    0.24    --  -39.95  37.00 -60.00   82
 20  ω    -62.00 -36.00   0.50    0.97    --  -94.50  61.00-150.00   52
 21  ω    -70.00 -19.00   0.50    0.97    --  -94.50  61.00-180.00  102
 22  ω    -50.00 -22.00   0.50    0.97    --  -94.50  45.00-180.00   56
 23  ω    -51.00 -17.00   0.50    0.97    --  -94.50  45.00-120.00   68
 24  ω    -47.00 -15.00   0.50    0.97    --  -94.50  45.00 -90.00   64
 25  ω    -51.00 -19.00   0.50    0.97    --  -94.50  45.00 -60.00   64
 26  ω    -49.00 -15.00   0.50    0.97    --  -94.50  45.00  30.00   68
 27  ω    -51.00 -25.00   0.50    0.97    --  -94.50  45.00  60.00   52
 28  ω    -44.00 -13.00   0.50    0.24    --  -39.95 102.00  75.00   62
 29  ω    -72.00 -46.00   0.50    0.97    --  -94.50 102.00  75.00   52
 30  ω   -130.00 -86.00   0.50    0.97    --  -94.50-102.00 -27.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228670000
_diffrn_orient_matrix_UB_12      -0.0736287000
_diffrn_orient_matrix_UB_13      -0.0684111000
_diffrn_orient_matrix_UB_21      -0.0996094000
_diffrn_orient_matrix_UB_22      -0.0293661000
_diffrn_orient_matrix_UB_23      0.0349403000
_diffrn_orient_matrix_UB_31      -0.0515170000
_diffrn_orient_matrix_UB_32      0.0240063000
_diffrn_orient_matrix_UB_33      -0.1669886000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.202
_reflns_Friedel_fraction_full    0.196
_reflns_Friedel_fraction_max     0.196
_reflns_number_gt                1804
_reflns_number_total             2031
_reflns_odcompleteness_completeness 96.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C006-C009
 1.47 with sigma of 0.01
 C00E-C00A
 1.47 with sigma of 0.01
 C008-C00X
 1.49 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C005) = Uanis(C006) = Uanis(C00G) = Uanis(C00W) = Uanis(C00O) =
Uanis(C00M)
4. Rigid body (RIGU) restrains
 C008, C00X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed X: N002(-0.45635)
 Fixed Y: N002(-0.59967)
 Fixed Z: N002(-0.62024)
6.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00H(H00H), C00R(H00R), C00G(H00G), C00C(H00C),
 C00V(H00V), C00P(H00P), C00O(H00O), C00W(H00W), C00I(H00I), C00J(H00J),
 C00L(H00L)
6.b Fitted hexagon refined as free rotating group:
 C00F(C008,C00H,C00D,C00T,C00R)
6.c Idealised Me refined as rotating group:
 C00X(H00A,H00D,H00E), C00Y(H00K,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N002 N -0.456350 -0.599670 -0.620240 0.0341(13) Uani 1 1 d . . . . .
O004 O -0.5745(6) -0.9265(3) -0.5554(10) 0.0602(17) Uani 1 1 d . . . . .
C007 C -0.5433(5) -0.7050(3) -0.5486(9) 0.0332(14) Uani 1 1 d . . . . .
C00B C -0.5515(5) -0.7408(4) -0.4082(10) 0.0368(15) Uani 1 1 d . . . . .
H00B H -0.549954 -0.715057 -0.314036 0.044 Uiso 1 1 calc R U . . .
C00E C -0.5779(5) -0.5032(3) -0.5036(8) 0.0330(14) Uani 1 1 d D . . . .
C00A C -0.6556(5) -0.4643(3) -0.4356(8) 0.0328(15) Uani 1 1 d D . . . .
C005 C -0.7180(6) -0.5178(4) -0.3882(10) 0.0403(8) Uani 1 1 d . . . . .
C006 C -0.6836(6) -0.5888(4) -0.4199(9) 0.0403(8) Uani 1 1 d D . . . .
C009 C -0.5946(5) -0.5767(3) -0.4929(8) 0.0294(14) Uani 1 1 d D . . . .
C00F C -0.3268(4) -0.4363(2) -0.6936(7) 0.047(2) Uani 1 1 d G . . . .
H00F H -0.270811 -0.423244 -0.735769 0.056 Uiso 1 1 calc R U . . .
C008 C -0.3828(4) -0.38394(19) -0.6329(7) 0.0380(16) Uani 1 1 d DG . . . .
C00H C -0.4665(4) -0.4034(2) -0.5699(7) 0.0346(15) Uani 1 1 d G . . . .
H00H H -0.503938 -0.368408 -0.529298 0.042 Uiso 1 1 calc R U . . .
C00D C -0.4942(3) -0.4753(2) -0.5675(6) 0.0357(16) Uani 1 1 d G . . . .
C00T C -0.4382(4) -0.52760(18) -0.6281(6) 0.0333(16) Uani 1 1 d G . . . .
C00R C -0.3545(4) -0.5081(2) -0.6912(6) 0.0461(18) Uani 1 1 d G . . . .
H00R H -0.317051 -0.543137 -0.731755 0.055 Uiso 1 1 calc R U . . .
C00G C -0.7403(5) -0.6440(4) -0.3819(10) 0.0403(8) Uani 1 1 d . . . . .
H00G H -0.724526 -0.690761 -0.406964 0.048 Uiso 1 1 calc R U . . .
C00M C -0.7977(5) -0.5025(4) -0.3172(9) 0.0403(8) Uani 1 1 d . . . . .
C00C C -0.6832(6) -0.3937(4) -0.4262(10) 0.0419(17) Uani 1 1 d . . . . .
H00C H -0.648200 -0.357389 -0.467469 0.050 Uiso 1 1 calc R U . . .
C00V C -0.7658(6) -0.3774(3) -0.3525(11) 0.0422(17) Uani 1 1 d . . . . .
H00V H -0.782528 -0.329417 -0.341162 0.051 Uiso 1 1 calc R U . . .
C00P C -0.8210(7) -0.4285(5) -0.2980(12) 0.051(2) Uani 1 1 d . . . . .
H00P H -0.874085 -0.415805 -0.248213 0.062 Uiso 1 1 calc R U . . .
C00O C -0.8531(6) -0.5614(4) -0.2779(10) 0.0403(8) Uani 1 1 d . . . . .
H00O H -0.910035 -0.553647 -0.233801 0.048 Uiso 1 1 calc R U . . .
C00W C -0.8233(5) -0.6315(4) -0.3044(9) 0.0403(8) Uani 1 1 d . . . . .
H00W H -0.857883 -0.670243 -0.271401 0.048 Uiso 1 1 calc R U . . .
C00I C -0.5532(6) -0.8203(4) -0.6870(11) 0.048(2) Uani 1 1 d . . . . .
H00I H -0.554488 -0.846805 -0.780044 0.057 Uiso 1 1 calc R U . . .
C00J C -0.5623(6) -0.8162(4) -0.4081(9) 0.0367(16) Uani 1 1 d . . . . .
H00J H -0.568701 -0.839795 -0.314008 0.044 Uiso 1 1 calc R U . . .
C00K C -0.5329(5) -0.6259(3) -0.5493(8) 0.0300(14) Uani 1 1 d . . . . .
C00L C -0.5410(7) -0.7460(4) -0.6838(11) 0.0447(18) Uani 1 1 d . . . . .
H00L H -0.530867 -0.722851 -0.776688 0.054 Uiso 1 1 calc R U . . .
C00Q C -0.5634(6) -0.8534(4) -0.5403(11) 0.0446(19) Uani 1 1 d . . . . .
C00X C -0.3503(8) -0.3067(4) -0.6235(11) 0.055(2) Uani 1 1 d D . . . .
H00A H -0.279275 -0.304305 -0.612733 0.083 Uiso 1 1 calc R U . . .
H00D H -0.371009 -0.284311 -0.532787 0.083 Uiso 1 1 calc R U . . .
H00E H -0.379957 -0.282039 -0.718959 0.083 Uiso 1 1 calc R U . . .
C00Y C -0.6022(7) -0.9655(6) -0.4174(14) 0.066(3) Uani 1 1 d . . . . .
H00K H -0.610632 -1.015649 -0.442930 0.100 Uiso 1 1 calc R U . . .
H00M H -0.663303 -0.946376 -0.393455 0.100 Uiso 1 1 calc R U . . .
H00N H -0.550640 -0.959813 -0.326398 0.100 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
N002 C00T 1.367(3) . ?
N002 C00K 1.380(7) . ?
O004 C00Q 1.372(8) . ?
O004 C00Y 1.483(13) . ?
C007 C00B 1.389(10) . ?
C007 C00K 1.479(8) . ?
C007 C00L 1.384(10) . ?
C00B H00B 0.9300 . ?
C00B C00J 1.409(9) . ?
C00E C00A 1.481(8) . ?
C00E C009 1.393(9) . ?
C00E C00D 1.442(7) . ?
C00A C005 1.413(10) . ?
C00A C00C 1.371(9) . ?
C005 C006 1.441(11) . ?
C005 C00M 1.362(11) . ?
C006 C009 1.473(8) . ?
C006 C00G 1.356(10) . ?
C009 C00K 1.383(9) . ?
C00F H00F 0.9300 . ?
C00F C008 1.3900 . ?
C00F C00R 1.3900 . ?
C008 C00H 1.3900 . ?
C008 C00X 1.502(7) . ?
C00H H00H 0.9300 . ?
C00H C00D 1.3900 . ?
C00D C00T 1.3900 . ?
C00T C00R 1.3900 . ?
C00R H00R 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00W 1.424(10) . ?
C00M C00P 1.429(11) . ?
C00M C00O 1.402(10) . ?
C00C H00C 0.9300 . ?
C00C C00V 1.413(11) . ?
C00V H00V 0.9300 . ?
C00V C00P 1.344(13) . ?
C00P H00P 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00W 1.396(10) . ?
C00W H00W 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00L 1.393(10) . ?
C00I C00Q 1.419(12) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.319(11) . ?
C00L H00L 0.9300 . ?
C00X H00A 0.9600 . ?
C00X H00D 0.9600 . ?
C00X H00E 0.9600 . ?
C00Y H00K 0.9600 . ?
C00Y H00M 0.9600 . ?
C00Y H00N 0.9600 . ?

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
C00T N002 C00K 121.6(4) . . ?
C00Q O004 C00Y 116.7(7) . . ?
C00B C007 C00K 120.2(6) . . ?
C00L C007 C00B 117.7(6) . . ?
C00L C007 C00K 122.0(6) . . ?
C007 C00B H00B 119.9 . . ?
C007 C00B C00J 120.1(6) . . ?
C00J C00B H00B 119.9 . . ?
C009 C00E C00A 108.6(6) . . ?
C009 C00E C00D 121.8(5) . . ?
C00D C00E C00A 129.6(5) . . ?
C005 C00A C00E 105.8(6) . . ?
C00C C00A C00E 135.4(7) . . ?
C00C C00A C005 118.3(7) . . ?
C00A C005 C006 111.2(6) . . ?
C00M C005 C00A 123.0(7) . . ?
C00M C005 C006 125.7(7) . . ?
C005 C006 C009 104.9(6) . . ?
C00G C006 C005 115.6(7) . . ?
C00G C006 C009 139.5(7) . . ?
C00E C009 C006 109.5(6) . . ?
C00K C009 C00E 120.7(6) . . ?
C00K C009 C006 129.8(6) . . ?
C008 C00F H00F 120.0 . . ?
C008 C00F C00R 120.0 . . ?
C00R C00F H00F 120.0 . . ?
C00F C008 C00H 120.0 . . ?
C00F C008 C00X 121.0(5) . . ?
C00H C008 C00X 118.9(5) . . ?
C008 C00H H00H 120.0 . . ?
C00D C00H C008 120.0 . . ?
C00D C00H H00H 120.0 . . ?
C00H C00D C00E 125.9(3) . . ?
C00H C00D C00T 120.0 . . ?
C00T C00D C00E 114.1(3) . . ?
N002 C00T C00D 123.6(3) . . ?
N002 C00T C00R 116.3(3) . . ?
C00D C00T C00R 120.0 . . ?
C00F C00R H00R 120.0 . . ?
C00T C00R C00F 120.0 . . ?
C00T C00R H00R 120.0 . . ?
C006 C00G H00G 119.4 . . ?
C006 C00G C00W 121.2(7) . . ?
C00W C00G H00G 119.4 . . ?
C005 C00M C00P 117.5(7) . . ?
C005 C00M C00O 116.5(7) . . ?
C00O C00M C00P 125.9(8) . . ?
C00A C00C H00C 120.7 . . ?
C00A C00C C00V 118.7(7) . . ?
C00V C00C H00C 120.7 . . ?
C00C C00V H00V 118.8 . . ?
C00P C00V C00C 122.5(7) . . ?
C00P C00V H00V 118.8 . . ?
C00M C00P H00P 120.2 . . ?
C00V C00P C00M 119.7(8) . . ?
C00V C00P H00P 120.2 . . ?
C00M C00O H00O 119.7 . . ?
C00W C00O C00M 120.5(7) . . ?
C00W C00O H00O 119.7 . . ?
C00G C00W H00W 119.9 . . ?
C00O C00W C00G 120.2(7) . . ?
C00O C00W H00W 119.9 . . ?
C00L C00I H00I 121.8 . . ?
C00L C00I C00Q 116.3(7) . . ?
C00Q C00I H00I 121.8 . . ?
C00B C00J H00J 119.7 . . ?
C00Q C00J C00B 120.6(7) . . ?
C00Q C00J H00J 119.7 . . ?
N002 C00K C007 115.7(5) . . ?
N002 C00K C009 118.0(5) . . ?
C009 C00K C007 126.3(6) . . ?
C007 C00L C00I 123.0(7) . . ?
C007 C00L H00L 118.5 . . ?
C00I C00L H00L 118.5 . . ?
O004 C00Q C00I 111.9(6) . . ?
C00J C00Q O004 125.9(8) . . ?
C00J C00Q C00I 122.2(6) . . ?
C008 C00X H00A 109.5 . . ?
C008 C00X H00D 109.5 . . ?
C008 C00X H00E 109.5 . . ?
H00A C00X H00D 109.5 . . ?
H00A C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
O004 C00Y H00K 109.5 . . ?
O004 C00Y H00M 109.5 . . ?
O004 C00Y H00N 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
H00K C00Y H00N 109.5 . . ?
H00M C00Y H00N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C00T C00R C00F -175.6(4) . . . . ?
C007 C00B C00J C00Q 0.9(11) . . . . ?
C00B C007 C00K N002 130.4(6) . . . . ?
C00B C007 C00K C009 -52.8(9) . . . . ?
C00B C007 C00L C00I 4.4(11) . . . . ?
C00B C00J C00Q O004 -179.2(6) . . . . ?
C00B C00J C00Q C00I 0.5(11) . . . . ?
C00E C00A C005 C006 0.8(7) . . . . ?
C00E C00A C005 C00M 178.9(6) . . . . ?
C00E C00A C00C C00V 178.5(7) . . . . ?
C00E C009 C00K N002 -1.8(8) . . . . ?
C00E C009 C00K C007 -178.6(5) . . . . ?
C00E C00D C00T N002 -3.7(5) . . . . ?
C00E C00D C00T C00R -179.0(4) . . . . ?
C00A C00E C009 C006 0.6(7) . . . . ?
C00A C00E C009 C00K 179.5(5) . . . . ?
C00A C00E C00D C00H 3.7(8) . . . . ?
C00A C00E C00D C00T -177.4(5) . . . . ?
C00A C005 C006 C009 -0.5(8) . . . . ?
C00A C005 C006 C00G -178.4(7) . . . . ?
C00A C005 C00M C00P 3.2(11) . . . . ?
C00A C005 C00M C00O 179.5(7) . . . . ?
C00A C00C C00V C00P -3.2(11) . . . . ?
C005 C00A C00C C00V 7.3(10) . . . . ?
C005 C006 C009 C00E -0.1(7) . . . . ?
C005 C006 C009 C00K -178.9(6) . . . . ?
C005 C006 C00G C00W -4.7(10) . . . . ?
C005 C00M C00P C00V 1.3(11) . . . . ?
C005 C00M C00O C00W 3.0(10) . . . . ?
C006 C005 C00M C00P -179.1(7) . . . . ?
C006 C005 C00M C00O -2.7(11) . . . . ?
C006 C009 C00K N002 176.8(6) . . . . ?
C006 C009 C00K C007 0.0(10) . . . . ?
C006 C00G C00W C00O 5.3(11) . . . . ?
C009 C00E C00A C005 -0.9(7) . . . . ?
C009 C00E C00A C00C -172.8(7) . . . . ?
C009 C00E C00D C00H -173.9(4) . . . . ?
C009 C00E C00D C00T 5.1(7) . . . . ?
C009 C006 C00G C00W 178.3(8) . . . . ?
C00F C008 C00H C00D 0.0 . . . . ?
C008 C00F C00R C00T 0.0 . . . . ?
C008 C00H C00D C00E 178.9(5) . . . . ?
C008 C00H C00D C00T 0.0 . . . . ?
C00H C00D C00T N002 175.3(4) . . . . ?
C00H C00D C00T C00R 0.0 . . . . ?
C00D C00E C00A C005 -178.7(6) . . . . ?
C00D C00E C00A C00C 9.4(11) . . . . ?
C00D C00E C009 C006 178.7(5) . . . . ?
C00D C00E C009 C00K -2.5(9) . . . . ?
C00D C00T C00R C00F 0.0 . . . . ?
C00T N002 C00K C007 -179.6(4) . . . . ?
C00T N002 C00K C009 3.2(7) . . . . ?
C00R C00F C008 C00H 0.0 . . . . ?
C00R C00F C008 C00X 175.6(5) . . . . ?
C00G C006 C009 C00E 177.1(9) . . . . ?
C00G C006 C009 C00K -1.7(14) . . . . ?
C00M C005 C006 C009 -178.4(7) . . . . ?
C00M C005 C006 C00G 3.6(11) . . . . ?
C00M C00O C00W C00G -4.4(11) . . . . ?
C00C C00A C005 C006 174.4(5) . . . . ?
C00C C00A C005 C00M -7.6(10) . . . . ?
C00C C00V C00P C00M -1.3(12) . . . . ?
C00P C00M C00O C00W 179.1(7) . . . . ?
C00O C00M C00P C00V -174.7(8) . . . . ?
C00K N002 C00T C00D -0.3(5) . . . . ?
C00K N002 C00T C00R 175.2(4) . . . . ?
C00K C007 C00B C00J 179.4(6) . . . . ?
C00K C007 C00L C00I -178.3(7) . . . . ?
C00L C007 C00B C00J -3.2(10) . . . . ?
C00L C007 C00K N002 -46.9(8) . . . . ?
C00L C007 C00K C009 130.0(8) . . . . ?
C00L C00I C00Q O004 -179.7(6) . . . . ?
C00L C00I C00Q C00J 0.5(11) . . . . ?
C00Q C00I C00L C007 -3.0(11) . . . . ?
C00X C008 C00H C00D -175.7(5) . . . . ?
C00Y O004 C00Q C00I -170.3(7) . . . . ?
C00Y O004 C00Q C00J 9.4(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.181 0.318 0.421 95.3 47.5 ?
2 -0.181 0.682 0.921 95.3 47.5 ?
3 0.319 0.182 0.921 95.3 47.5 ?
4 0.319 0.818 0.421 95.3 47.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.544
_oxdiff_exptl_absorpt_empirical_full_min 0.115
