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

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

data_wls_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2np7cz
_database_code_depnum_ccdc_archive 'CCDC 2463271'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Gong'
;Tianjin University
China
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H36 N2 O'
_chemical_formula_sum            'C43 H36 N2 O'
_chemical_formula_weight         596.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   14.9752(6)
_cell_length_b                   12.2740(6)
_cell_length_c                   17.4233(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.784(4)
_cell_angle_gamma                90
_cell_volume                     3200.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    273
_cell_measurement_theta_max      64.0650
_cell_measurement_theta_min      4.6430
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13265
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_min         4.659
_diffrn_ambient_temperature      273
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_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  69.00   0.50    0.50    --   42.30 -82.00 120.00   52
  2  ω     83.00 122.00   0.50    0.50    --   42.30  43.00-180.00   78
  3  ω     17.00  64.00   0.50    0.50    --   42.30 -82.00-180.00   94
  4  ω     18.00 102.00   0.50    0.50    --   42.30  65.00 -30.00  168
  5  ω    -47.00  65.00   0.50    0.50    --   42.30 -32.00-180.00  224
  6  ω     27.00  76.00   0.50    0.50    --   42.30  43.00-180.00   98
  7  ω    -45.00  50.00   0.50    0.50    --   42.30 -65.00 -30.00  190
  8  ω     18.00  70.00   0.50    0.50    --   42.30 -82.00 -90.00  104
  9  ω    -20.00  65.00   0.50    0.50    --   42.30 -82.00  90.00  170
 10  ω    -39.00   7.00   0.50    0.50    --   42.30 -82.00 120.00   92
 11  ω    -15.00  35.00   0.50    0.50    --   42.30 -65.00  30.00  100
 12  ω    -43.00 -18.00   0.50    0.50    --   42.30 -65.00  30.00   50
 13  ω    -44.00 -16.00   0.50    0.50    --   42.30 -82.00 -90.00   56
 14  ω     21.00  61.00   0.50    0.50    --   42.30 -77.00-150.00   80
 15  ω     31.00  66.00   0.50    0.50    --   42.30 -82.00  60.00   70
 16  ω     98.00 148.00   0.50    0.80    --   93.70  82.00 -90.00  100
 17  ω     50.00 101.00   0.50    0.80    --   93.70 -82.00 -30.00  102
 18  ω     70.00  96.00   0.50    0.80    --   93.70  82.00 -90.00   52
 19  ω      6.00 121.00   0.50    0.80    --   93.70 -82.00  30.00  230
 20  ω     12.00  99.00   0.50    0.80    --   93.70 -82.00-180.00  174
 21  ω     86.00 118.00   0.50    0.80    --   93.70 -82.00-150.00   64
 22  ω     68.00 183.00   0.50    0.80    --   93.70  59.00  30.00  230
 23  ω     68.00  94.00   0.50    0.80    --   93.70 -82.00 -60.00   52
 24  ω     45.00 121.00   0.50    0.80    --   93.70 -82.00-120.00  152
 25  ω      7.00  52.00   0.50    0.80    --   93.70 -82.00 -60.00   90
 26  ω     69.00 178.00   0.50    0.80    --   93.70  68.00   0.00  218
 27  ω     14.00  76.00   0.50    0.80    --   93.70 -82.00-150.00  124
 28  ω     24.00 102.00   0.50    0.80    --   93.70 -82.00  90.00  156
 29  ω     22.00  62.00   0.50    0.80    --   93.70 -82.00 120.00   80
 30  ω     76.00 102.00   0.50    0.80    --   93.70 -82.00 120.00   52
 31  ω     15.00  40.00   0.50    0.80    --   93.70 -82.00  60.00   50
 32  ω     81.00 106.00   0.50    0.80    --   93.70 -82.00 -90.00   50
 33  ω     18.00  44.00   0.50    0.80    --   93.70 -82.00 -90.00   52
 34  ω     23.00  71.00   0.50    0.80    --   93.70 -82.00 150.00   96
 35  ω     65.00  90.00   0.50    0.80    --   93.70 -82.00   0.00   50
 36  ω     69.00 151.00   0.50    0.80    --   93.70  68.00 -30.00  164
 37  ω     80.00 143.00   0.50    0.80    --   93.70  68.00  60.00  126
 38  ω     50.00  96.00   0.50    0.80    --   93.70 -82.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      0.0520706000
_diffrn_orient_matrix_UB_12      0.0498894000
_diffrn_orient_matrix_UB_13      0.0691365000
_diffrn_orient_matrix_UB_21      0.0417268000
_diffrn_orient_matrix_UB_22      0.0847179000
_diffrn_orient_matrix_UB_23      -0.0533166000
_diffrn_orient_matrix_UB_31      -0.0783439000
_diffrn_orient_matrix_UB_32      0.0781629000
_diffrn_orient_matrix_UB_33      0.0139472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1928
_reflns_number_total             2887
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0008(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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.078
_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)+(0.1284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C17(H17), C20(H20), C21(H21), C4(H4), C8(H8), C2(H2),
 C3(H3), C11(H11), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.500000 0.8478(2) 0.750000 0.0788(8) Uani 1 2 d S T P . .
N1 N 0.30354(13) 0.54524(18) 0.50377(12) 0.0630(6) Uani 1 1 d . . . . .
C5 C 0.28416(16) 0.51692(19) 0.36623(14) 0.0570(6) Uani 1 1 d . . . . .
C6 C 0.32598(15) 0.57226(19) 0.42819(14) 0.0558(6) Uani 1 1 d . . . . .
C22 C 0.500000 0.7501(3) 0.750000 0.0627(9) Uani 1 2 d S T P . .
C7 C 0.22031(15) 0.4941(2) 0.51632(14) 0.0596(7) Uani 1 1 d . . . . .
C19 C 0.44734(16) 0.6902(2) 0.68866(14) 0.0593(7) Uani 1 1 d . . . . .
C16 C 0.35125(16) 0.5955(2) 0.56691(15) 0.0615(7) Uani 1 1 d . . . . .
C18 C 0.47266(16) 0.5900(2) 0.65982(15) 0.0637(7) Uani 1 1 d . . . . .
H18 H 0.521687 0.553792 0.681747 0.076 Uiso 1 1 calc R U . . .
C1 C 0.38804(16) 0.6546(2) 0.41470(16) 0.0668(7) Uani 1 1 d . . . . .
H1 H 0.415996 0.690457 0.455895 0.080 Uiso 1 1 calc R U . . .
C13 C 0.22382(18) 0.4205(2) 0.38063(17) 0.0670(7) Uani 1 1 d . . . . .
C17 C 0.42561(16) 0.5435(2) 0.59876(15) 0.0647(7) Uani 1 1 d . . . . .
H17 H 0.443937 0.477124 0.578964 0.078 Uiso 1 1 calc R U . . .
C12 C 0.17747(17) 0.4362(2) 0.45665(16) 0.0639(7) Uani 1 1 d . . . . .
C20 C 0.37276(18) 0.7415(2) 0.65599(16) 0.0722(8) Uani 1 1 d . . . . .
H20 H 0.354697 0.808426 0.675097 0.087 Uiso 1 1 calc R U . . .
C21 C 0.32533(18) 0.6947(2) 0.59589(16) 0.0746(8) Uani 1 1 d . . . . .
H21 H 0.275519 0.730108 0.574645 0.090 Uiso 1 1 calc R U . . .
C4 C 0.30633(19) 0.5490(2) 0.29308(16) 0.0696(8) Uani 1 1 d . . . . .
H4 H 0.279075 0.514000 0.251208 0.084 Uiso 1 1 calc R U . . .
C8 C 0.18155(19) 0.5002(3) 0.58780(17) 0.0779(8) Uani 1 1 d . . . . .
H8 H 0.210510 0.538483 0.627335 0.093 Uiso 1 1 calc R U . . .
C2 C 0.40802(19) 0.6831(3) 0.34040(18) 0.0756(8) Uani 1 1 d . . . . .
H2 H 0.449356 0.737951 0.331785 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3673(2) 0.6309(2) 0.27966(18) 0.0765(9) Uani 1 1 d . . . . .
H3 H 0.380383 0.650233 0.229654 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0961(2) 0.3874(3) 0.4720(2) 0.0861(9) Uani 1 1 d . . . . .
H11 H 0.065867 0.349034 0.433233 0.103 Uiso 1 1 calc R U . . .
C9 C 0.1014(2) 0.4507(3) 0.6008(2) 0.0877(10) Uani 1 1 d . . . . .
H9 H 0.076146 0.455561 0.648804 0.105 Uiso 1 1 calc R U . . .
C10 C 0.0590(2) 0.3945(3) 0.5434(2) 0.0957(11) Uani 1 1 d . . . . .
H10 H 0.004741 0.360629 0.552205 0.115 Uiso 1 1 calc R U . . .
C14 C 0.2827(3) 0.3180(2) 0.3892(2) 0.1036(12) Uani 1 1 d . . . . .
H14A H 0.310525 0.303172 0.341413 0.155 Uiso 1 1 calc R U . . .
H14B H 0.246406 0.257066 0.402994 0.155 Uiso 1 1 calc R U . . .
H14C H 0.327953 0.330017 0.428561 0.155 Uiso 1 1 calc R U . . .
C15 C 0.1548(3) 0.4051(3) 0.3142(2) 0.1013(11) Uani 1 1 d . . . . .
H15A H 0.120902 0.470865 0.307129 0.152 Uiso 1 1 calc R U . . .
H15B H 0.115310 0.346264 0.326158 0.152 Uiso 1 1 calc R U . . .
H15C H 0.185166 0.388421 0.267926 0.152 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 C22 1.199(4) . ?
N1 C6 1.409(3) . ?
N1 C7 1.419(3) . ?
N1 C16 1.433(3) . ?
C5 C6 1.406(4) . ?
C5 C13 1.515(4) . ?
C5 C4 1.384(4) . ?
C6 C1 1.398(4) . ?
C22 C19 1.501(3) . ?
C22 C19 1.501(3) 2_656 ?
C7 C12 1.398(4) . ?
C7 C8 1.392(4) . ?
C19 C18 1.386(3) . ?
C19 C20 1.389(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.379(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(4) . ?
C13 C12 1.527(4) . ?
C13 C14 1.541(4) . ?
C13 C15 1.539(5) . ?
C17 H17 0.9300 . ?
C12 C11 1.392(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(4) . ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.355(5) . ?
C10 H10 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C6 N1 C7 119.0(2) . . ?
C6 N1 C16 119.2(2) . . ?
C7 N1 C16 119.5(2) . . ?
C6 C5 C13 120.3(2) . . ?
C4 C5 C6 117.1(2) . . ?
C4 C5 C13 122.4(2) . . ?
C5 C6 N1 119.4(2) . . ?
C1 C6 N1 120.4(2) . . ?
C1 C6 C5 120.2(2) . . ?
O1 C22 C19 119.34(16) . 2_656 ?
O1 C22 C19 119.33(16) . . ?
C19 C22 C19 121.3(3) . 2_656 ?
C12 C7 N1 119.7(2) . . ?
C8 C7 N1 120.4(2) . . ?
C8 C7 C12 119.9(2) . . ?
C18 C19 C22 123.3(2) . . ?
C18 C19 C20 118.6(2) . . ?
C20 C19 C22 117.9(2) . . ?
C17 C16 N1 119.0(2) . . ?
C21 C16 N1 121.5(2) . . ?
C21 C16 C17 119.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C5 C13 C12 109.5(2) . . ?
C5 C13 C14 108.1(2) . . ?
C5 C13 C15 111.2(2) . . ?
C12 C13 C14 107.1(2) . . ?
C12 C13 C15 110.8(2) . . ?
C15 C13 C14 110.0(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C7 C12 C13 119.9(2) . . ?
C11 C12 C7 117.4(3) . . ?
C11 C12 C13 122.5(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C5 C4 H4 118.6 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 H4 118.6 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C22 C19 C18 148.08(19) . . . . ?
O1 C22 C19 C20 -27.6(2) . . . . ?
N1 C6 C1 C2 -178.2(2) . . . . ?
N1 C7 C12 C13 5.0(3) . . . . ?
N1 C7 C12 C11 179.9(2) . . . . ?
N1 C7 C8 C9 -179.7(3) . . . . ?
N1 C16 C17 C18 -179.8(2) . . . . ?
N1 C16 C21 C20 -179.4(2) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C5 C13 C12 C7 -30.6(3) . . . . ?
C5 C13 C12 C11 154.8(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C6 N1 C7 C12 23.3(3) . . . . ?
C6 N1 C7 C8 -157.4(2) . . . . ?
C6 N1 C16 C17 -92.6(3) . . . . ?
C6 N1 C16 C21 86.7(3) . . . . ?
C6 C5 C13 C12 31.7(3) . . . . ?
C6 C5 C13 C14 -84.6(3) . . . . ?
C6 C5 C13 C15 154.5(2) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C22 C19 C18 C17 -174.3(2) . . . . ?
C22 C19 C20 C21 175.3(2) . . . . ?
C7 N1 C6 C5 -22.2(3) . . . . ?
C7 N1 C6 C1 156.6(2) . . . . ?
C7 N1 C16 C17 104.9(3) . . . . ?
C7 N1 C16 C21 -75.9(3) . . . . ?
C7 C12 C11 C10 -0.6(4) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C19 C22 C19 C18 -31.92(19) 2_656 . . . ?
C19 C22 C19 C20 152.4(2) 2_656 . . . ?
C19 C18 C17 C16 -1.6(4) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C16 N1 C6 C5 175.10(19) . . . . ?
C16 N1 C6 C1 -6.0(3) . . . . ?
C16 N1 C7 C12 -174.1(2) . . . . ?
C16 N1 C7 C8 5.3(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C13 C5 C6 N1 -7.1(3) . . . . ?
C13 C5 C6 C1 174.0(2) . . . . ?
C13 C5 C4 C3 -174.3(2) . . . . ?
C13 C12 C11 C10 174.1(3) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C12 C11 C10 C9 0.5(5) . . . . ?
C20 C19 C18 C17 1.4(4) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C4 C5 C6 N1 177.9(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C13 C12 -153.5(2) . . . . ?
C4 C5 C13 C14 90.1(3) . . . . ?
C4 C5 C13 C15 -30.7(3) . . . . ?
C8 C7 C12 C13 -174.3(2) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C14 C13 C12 C7 86.4(3) . . . . ?
C14 C13 C12 C11 -88.2(3) . . . . ?
C15 C13 C12 C7 -153.7(2) . . . . ?
C15 C13 C12 C11 31.7(4) . . . . ?

_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 6.899
_oxdiff_exptl_absorpt_empirical_full_min 0.202
####################################################################### 
# 
# 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_ygx20231114b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2np7d0
_database_code_depnum_ccdc_archive 'CCDC 2463272'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Gong'
;Tianjin University
China
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 N2 O'
_chemical_formula_sum            'C43 H34 N2 O'
_chemical_formula_weight         594.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0841(3)
_cell_length_b                   15.6107(7)
_cell_length_c                   25.5418(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.580(2)
_cell_angle_gamma                90
_cell_volume                     3223.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.960
_cell_measurement_theta_min      2.610
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1654 before and 0.0983 after correction.
The Ratio of minimum to maximum transmission is 0.5578.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4828
_reflns_number_total             6356
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.055
_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)+(0.0555P)²+0.9278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1369
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017)
2.b Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00D), C018(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01A(H01G,
 H01H,H01I)
;
_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
O001 O 0.76377(17) 0.22094(10) 0.37130(6) 0.0425(4) Uani 1 1 d . . . . .
N002 N 0.15739(18) 0.32717(10) 0.52913(6) 0.0256(3) Uani 1 1 d . . . . .
N003 N 0.17765(18) 0.39642(10) 0.22567(6) 0.0276(4) Uani 1 1 d . . . . .
C004 C 0.3741(2) 0.30590(11) 0.40407(7) 0.0226(4) Uani 1 1 d . . . . .
C005 C 0.3783(2) 0.31905(11) 0.34673(7) 0.0227(4) Uani 1 1 d . . . . .
C006 C 0.2537(2) 0.32569(11) 0.43972(7) 0.0246(4) Uani 1 1 d . . . . .
H006 H 0.155499 0.351740 0.429099 0.029 Uiso 1 1 calc R U . . .
C007 C 0.1823(2) 0.39743(11) 0.56307(7) 0.0239(4) Uani 1 1 d . . . . .
C008 C 0.0406(2) 0.26374(12) 0.54283(7) 0.0258(4) Uani 1 1 d . . . . .
C009 C -0.0893(2) 0.28623(12) 0.57581(7) 0.0260(4) Uani 1 1 d . . . . .
C00A C 0.2634(2) 0.35569(11) 0.31332(7) 0.0245(4) Uani 1 1 d . . . . .
H00A H 0.163987 0.376964 0.325943 0.029 Uiso 1 1 calc R U . . .
C00B C 0.2827(2) 0.30568(11) 0.49215(7) 0.0257(4) Uani 1 1 d . . . . .
C00C C 0.5222(2) 0.26670(11) 0.41995(7) 0.0253(4) Uani 1 1 d . . . . .
C00D C 0.5271(2) 0.28744(11) 0.32778(7) 0.0255(4) Uani 1 1 d . . . . .
C00E C 0.2998(2) 0.36004(11) 0.26023(7) 0.0254(4) Uani 1 1 d . . . . .
C00F C 0.0543(2) 0.42129(11) 0.59638(7) 0.0267(4) Uani 1 1 d . . . . .
C00G C 0.6268(2) 0.25284(12) 0.37275(8) 0.0287(4) Uani 1 1 d . . . . .
C00H C -0.0701(2) 0.37305(13) 0.17298(7) 0.0299(4) Uani 1 1 d . . . . .
C00I C 0.2166(2) 0.47084(12) 0.19678(7) 0.0283(4) Uani 1 1 d . . . . .
C00J C 0.0518(2) 0.34085(12) 0.20716(7) 0.0275(4) Uani 1 1 d . . . . .
C00K C 0.4468(2) 0.32707(12) 0.24114(8) 0.0300(4) Uani 1 1 d . . . . .
H00K H 0.467499 0.329091 0.205409 0.036 Uiso 1 1 calc R U . . .
C00L C 0.3315(2) 0.44217(12) 0.56413(8) 0.0307(4) Uani 1 1 d . . . . .
H00L H 0.413646 0.429105 0.540181 0.037 Uiso 1 1 calc R U . . .
C00M C 0.5503(2) 0.24610(12) 0.47187(8) 0.0302(4) Uani 1 1 d . . . . .
H00M H 0.648408 0.219838 0.482389 0.036 Uiso 1 1 calc R U . . .
C00N C 0.4290(2) 0.26547(12) 0.50794(7) 0.0305(4) Uani 1 1 d . . . . .
H00N H 0.445214 0.251509 0.543013 0.037 Uiso 1 1 calc R U . . .
C00O C 0.5635(2) 0.29099(12) 0.27500(7) 0.0300(4) Uani 1 1 d . . . . .
H00O H 0.663132 0.269862 0.262495 0.036 Uiso 1 1 calc R U . . .
C00P C 0.0984(2) 0.50357(12) 0.16132(8) 0.0311(4) Uani 1 1 d . . . . .
C00Q C -0.1154(2) 0.38095(12) 0.58781(8) 0.0292(4) Uani 1 1 d . . . . .
C00R C 0.0498(2) 0.25491(13) 0.22209(8) 0.0315(4) Uani 1 1 d . . . . .
H00R H 0.129275 0.234250 0.245436 0.038 Uiso 1 1 calc R U . . .
C00S C -0.1949(3) 0.22165(13) 0.59245(8) 0.0349(5) Uani 1 1 d . . . . .
H00S H -0.278673 0.234988 0.615779 0.042 Uiso 1 1 calc R U . . .
C00T C 0.0859(3) 0.48407(13) 0.63366(8) 0.0360(5) Uani 1 1 d . . . . .
H00T H 0.003842 0.498309 0.657388 0.043 Uiso 1 1 calc R U . . .
C00U C 0.3675(2) 0.51255(13) 0.20331(9) 0.0369(5) Uani 1 1 d . . . . .
H00U H 0.441329 0.493991 0.229058 0.044 Uiso 1 1 calc R U . . .
C00V C 0.0554(3) 0.18006(13) 0.52441(8) 0.0353(5) Uani 1 1 d . . . . .
H00V H 0.139150 0.165786 0.501300 0.042 Uiso 1 1 calc R U . . .
C00W C -0.1863(3) 0.31582(15) 0.15304(8) 0.0400(5) Uani 1 1 d . . . . .
H00W H -0.265807 0.335592 0.129413 0.048 Uiso 1 1 calc R U . . .
C00X C -0.0773(2) 0.46910(14) 0.16302(8) 0.0352(5) Uani 1 1 d . . . . .
C00Y C -0.0705(3) 0.20020(14) 0.20220(8) 0.0372(5) Uani 1 1 d . . . . .
H00Y H -0.072278 0.143074 0.212509 0.045 Uiso 1 1 calc R U . . .
C00Z C -0.1927(2) 0.42338(13) 0.53877(9) 0.0388(5) Uani 1 1 d . . . . .
H00B H -0.118329 0.417820 0.509899 0.058 Uiso 1 1 calc R U . . .
H00C H -0.212157 0.482975 0.545648 0.058 Uiso 1 1 calc R U . . .
H00D H -0.295578 0.395755 0.530268 0.058 Uiso 1 1 calc R U . . .
C010 C 0.4086(3) 0.58113(14) 0.17199(10) 0.0444(6) Uani 1 1 d . . . . .
H010 H 0.509857 0.608524 0.176649 0.053 Uiso 1 1 calc R U . . .
C011 C 0.1461(3) 0.57147(14) 0.12955(9) 0.0420(5) Uani 1 1 d . . . . .
H011 H 0.071781 0.592182 0.104572 0.050 Uiso 1 1 calc R U . . .
C012 C -0.1873(3) 0.23033(15) 0.16726(8) 0.0420(5) Uani 1 1 d . . . . .
H012 H -0.266541 0.193432 0.153269 0.050 Uiso 1 1 calc R U . . .
C013 C -0.1788(3) 0.13857(14) 0.57529(9) 0.0416(5) Uani 1 1 d . . . . .
H013 H -0.250844 0.096418 0.587006 0.050 Uiso 1 1 calc R U . . .
C014 C 0.3571(3) 0.50591(13) 0.60079(9) 0.0406(5) Uani 1 1 d . . . . .
H014 H 0.456832 0.535607 0.601475 0.049 Uiso 1 1 calc R U . . .
C015 C -0.0559(3) 0.11828(13) 0.54080(9) 0.0426(6) Uani 1 1 d . . . . .
H015 H -0.047050 0.062537 0.528287 0.051 Uiso 1 1 calc R U . . .
C016 C 0.2362(3) 0.52585(14) 0.63633(9) 0.0442(6) Uani 1 1 d . . . . .
H016 H 0.255566 0.567127 0.661919 0.053 Uiso 1 1 calc R U . . .
C017 C 0.3000(3) 0.60901(14) 0.13388(10) 0.0482(6) Uani 1 1 d . . . . .
H017 H 0.330042 0.652826 0.111215 0.058 Uiso 1 1 calc R U . . .
C018 C -0.1603(3) 0.51137(15) 0.21089(9) 0.0453(6) Uani 1 1 d . . . . .
H01A H -0.269630 0.488505 0.214929 0.068 Uiso 1 1 calc R U . . .
H01B H -0.166785 0.572158 0.205579 0.068 Uiso 1 1 calc R U . . .
H01C H -0.095825 0.499651 0.241847 0.068 Uiso 1 1 calc R U . . .
C019 C -0.2306(3) 0.39515(15) 0.63385(9) 0.0462(6) Uani 1 1 d . . . . .
H01D H -0.335502 0.368625 0.626580 0.069 Uiso 1 1 calc R U . . .
H01E H -0.246235 0.455492 0.639123 0.069 Uiso 1 1 calc R U . . .
H01F H -0.182718 0.370298 0.664857 0.069 Uiso 1 1 calc R U . . .
C01A C -0.1782(3) 0.49140(17) 0.11379(10) 0.0551(7) Uani 1 1 d . . . . .
H01G H -0.126555 0.466617 0.083693 0.083 Uiso 1 1 calc R U . . .
H01H H -0.183051 0.552500 0.109822 0.083 Uiso 1 1 calc R U . . .
H01I H -0.288264 0.469047 0.117022 0.083 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
O001 C00G 1.215(2) . ?
N002 C007 1.411(2) . ?
N002 C008 1.414(2) . ?
N002 C00B 1.432(2) . ?
N003 C00E 1.435(2) . ?
N003 C00I 1.413(2) . ?
N003 C00J 1.414(2) . ?
C004 C005 1.479(2) . ?
C004 C006 1.375(3) . ?
C004 C00C 1.401(2) . ?
C005 C00A 1.379(2) . ?
C005 C00D 1.391(3) . ?
C006 H006 0.9300 . ?
C006 C00B 1.393(2) . ?
C007 C00F 1.397(3) . ?
C007 C00L 1.394(3) . ?
C008 C009 1.398(3) . ?
C008 C00V 1.394(3) . ?
C009 C00Q 1.525(3) . ?
C009 C00S 1.391(3) . ?
C00A H00A 0.9300 . ?
C00A C00E 1.392(3) . ?
C00B C00N 1.395(3) . ?
C00C C00G 1.495(3) . ?
C00C C00M 1.381(3) . ?
C00D C00G 1.497(3) . ?
C00D C00O 1.384(3) . ?
C00E C00K 1.388(3) . ?
C00F C00Q 1.523(3) . ?
C00F C00T 1.388(3) . ?
C00H C00J 1.404(3) . ?
C00H C00W 1.389(3) . ?
C00H C00X 1.522(3) . ?
C00I C00P 1.406(3) . ?
C00I C00U 1.391(3) . ?
C00J C00R 1.395(3) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.392(3) . ?
C00L H00L 0.9300 . ?
C00L C014 1.380(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.386(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P C00X 1.519(3) . ?
C00P C011 1.392(3) . ?
C00Q C00Z 1.543(3) . ?
C00Q C019 1.524(3) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.387(3) . ?
C00S H00S 0.9300 . ?
C00S C013 1.376(3) . ?
C00T H00T 0.9300 . ?
C00T C016 1.380(3) . ?
C00U H00U 0.9300 . ?
C00U C010 1.379(3) . ?
C00V H00V 0.9300 . ?
C00V C015 1.386(3) . ?
C00W H00W 0.9300 . ?
C00W C012 1.383(3) . ?
C00X C018 1.548(3) . ?
C00X C01A 1.532(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.376(3) . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C00Z H00D 0.9600 . ?
C010 H010 0.9300 . ?
C010 C017 1.375(3) . ?
C011 H011 0.9300 . ?
C011 C017 1.378(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C015 1.372(3) . ?
C014 H014 0.9300 . ?
C014 C016 1.377(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H01A 0.9600 . ?
C018 H01B 0.9600 . ?
C018 H01C 0.9600 . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 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
C007 N002 C008 118.90(15) . . ?
C007 N002 C00B 119.34(14) . . ?
C008 N002 C00B 118.52(15) . . ?
C00I N003 C00E 119.41(15) . . ?
C00I N003 C00J 119.52(15) . . ?
C00J N003 C00E 116.79(15) . . ?
C006 C004 C005 130.37(16) . . ?
C006 C004 C00C 121.00(16) . . ?
C00C C004 C005 108.63(16) . . ?
C00A C005 C004 130.40(16) . . ?
C00A C005 C00D 120.73(17) . . ?
C00D C005 C004 108.88(15) . . ?
C004 C006 H006 120.9 . . ?
C004 C006 C00B 118.25(16) . . ?
C00B C006 H006 120.9 . . ?
C00F C007 N002 118.66(16) . . ?
C00L C007 N002 121.28(17) . . ?
C00L C007 C00F 120.06(17) . . ?
C009 C008 N002 118.73(16) . . ?
C00V C008 N002 120.87(18) . . ?
C00V C008 C009 120.39(18) . . ?
C008 C009 C00Q 118.11(16) . . ?
C00S C009 C008 118.02(18) . . ?
C00S C009 C00Q 123.68(18) . . ?
C005 C00A H00A 120.8 . . ?
C005 C00A C00E 118.36(17) . . ?
C00E C00A H00A 120.8 . . ?
C006 C00B N002 117.95(16) . . ?
C006 C00B C00N 120.84(17) . . ?
C00N C00B N002 121.21(16) . . ?
C004 C00C C00G 108.55(16) . . ?
C00M C00C C004 120.77(17) . . ?
C00M C00C C00G 130.66(17) . . ?
C005 C00D C00G 108.76(16) . . ?
C00O C00D C005 121.19(16) . . ?
C00O C00D C00G 130.05(17) . . ?
C00A C00E N003 117.87(16) . . ?
C00K C00E N003 121.12(16) . . ?
C00K C00E C00A 120.96(16) . . ?
C007 C00F C00Q 118.28(16) . . ?
C00T C00F C007 118.26(17) . . ?
C00T C00F C00Q 123.36(18) . . ?
O001 C00G C00C 127.36(18) . . ?
O001 C00G C00D 127.46(18) . . ?
C00C C00G C00D 105.18(15) . . ?
C00J C00H C00X 118.82(17) . . ?
C00W C00H C00J 117.75(19) . . ?
C00W C00H C00X 123.24(18) . . ?
C00P C00I N003 118.79(17) . . ?
C00U C00I N003 121.43(17) . . ?
C00U C00I C00P 119.78(18) . . ?
C00H C00J N003 119.10(17) . . ?
C00R C00J N003 120.60(16) . . ?
C00R C00J C00H 120.29(17) . . ?
C00E C00K H00K 119.7 . . ?
C00E C00K C00O 120.59(18) . . ?
C00O C00K H00K 119.7 . . ?
C007 C00L H00L 120.1 . . ?
C014 C00L C007 119.87(19) . . ?
C014 C00L H00L 120.1 . . ?
C00C C00M H00M 120.8 . . ?
C00C C00M C00N 118.47(17) . . ?
C00N C00M H00M 120.8 . . ?
C00B C00N H00N 119.7 . . ?
C00M C00N C00B 120.65(17) . . ?
C00M C00N H00N 119.7 . . ?
C00D C00O C00K 118.15(17) . . ?
C00D C00O H00O 120.9 . . ?
C00K C00O H00O 120.9 . . ?
C00I C00P C00X 118.82(18) . . ?
C011 C00P C00I 117.48(19) . . ?
C011 C00P C00X 123.45(18) . . ?
C009 C00Q C00Z 107.99(16) . . ?
C00F C00Q C009 107.65(15) . . ?
C00F C00Q C00Z 107.20(15) . . ?
C00F C00Q C019 112.66(17) . . ?
C019 C00Q C009 112.54(16) . . ?
C019 C00Q C00Z 108.57(17) . . ?
C00J C00R H00R 119.9 . . ?
C00Y C00R C00J 120.16(19) . . ?
C00Y C00R H00R 119.9 . . ?
C009 C00S H00S 119.1 . . ?
C013 C00S C009 121.7(2) . . ?
C013 C00S H00S 119.1 . . ?
C00F C00T H00T 119.2 . . ?
C016 C00T C00F 121.6(2) . . ?
C016 C00T H00T 119.2 . . ?
C00I C00U H00U 119.7 . . ?
C010 C00U C00I 120.7(2) . . ?
C010 C00U H00U 119.7 . . ?
C008 C00V H00V 120.3 . . ?
C015 C00V C008 119.5(2) . . ?
C015 C00V H00V 120.3 . . ?
C00H C00W H00W 119.0 . . ?
C012 C00W C00H 122.0(2) . . ?
C012 C00W H00W 119.0 . . ?
C00H C00X C018 107.70(18) . . ?
C00H C00X C01A 112.33(17) . . ?
C00P C00X C00H 108.65(15) . . ?
C00P C00X C018 106.51(16) . . ?
C00P C00X C01A 112.72(19) . . ?
C01A C00X C018 108.65(17) . . ?
C00R C00Y H00Y 120.0 . . ?
C012 C00Y C00R 120.1(2) . . ?
C012 C00Y H00Y 120.0 . . ?
C00Q C00Z H00B 109.5 . . ?
C00Q C00Z H00C 109.5 . . ?
C00Q C00Z H00D 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
H00B C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
C00U C010 H010 120.0 . . ?
C017 C010 C00U 120.0(2) . . ?
C017 C010 H010 120.0 . . ?
C00P C011 H011 118.9 . . ?
C017 C011 C00P 122.2(2) . . ?
C017 C011 H011 118.9 . . ?
C00W C012 H012 120.2 . . ?
C00Y C012 C00W 119.62(19) . . ?
C00Y C012 H012 120.2 . . ?
C00S C013 H013 120.2 . . ?
C015 C013 C00S 119.58(19) . . ?
C015 C013 H013 120.2 . . ?
C00L C014 H014 119.7 . . ?
C016 C014 C00L 120.51(19) . . ?
C016 C014 H014 119.7 . . ?
C00V C015 H015 119.7 . . ?
C013 C015 C00V 120.6(2) . . ?
C013 C015 H015 119.7 . . ?
C00T C016 H016 120.3 . . ?
C014 C016 C00T 119.42(19) . . ?
C014 C016 H016 120.3 . . ?
C010 C017 C011 119.4(2) . . ?
C010 C017 H017 120.3 . . ?
C011 C017 H017 120.3 . . ?
C00X C018 H01A 109.5 . . ?
C00X C018 H01B 109.5 . . ?
C00X C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C00Q C019 H01D 109.5 . . ?
C00Q C019 H01E 109.5 . . ?
C00Q C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C00X C01A H01G 109.5 . . ?
C00X C01A H01H 109.5 . . ?
C00X C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 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 C007 C00F C00Q -10.7(2) . . . . ?
N002 C007 C00F C00T 172.92(17) . . . . ?
N002 C007 C00L C014 -174.54(17) . . . . ?
N002 C008 C009 C00Q 10.2(2) . . . . ?
N002 C008 C009 C00S -174.72(16) . . . . ?
N002 C008 C00V C015 176.54(17) . . . . ?
N002 C00B C00N C00M -179.07(17) . . . . ?
N003 C00E C00K C00O -179.22(17) . . . . ?
N003 C00I C00P C00X 12.0(3) . . . . ?
N003 C00I C00P C011 -173.52(18) . . . . ?
N003 C00I C00U C010 174.98(19) . . . . ?
N003 C00J C00R C00Y -177.61(17) . . . . ?
C004 C005 C00A C00E 179.85(17) . . . . ?
C004 C005 C00D C00G -0.47(19) . . . . ?
C004 C005 C00D C00O 179.59(16) . . . . ?
C004 C006 C00B N002 179.44(15) . . . . ?
C004 C006 C00B C00N -1.0(3) . . . . ?
C004 C00C C00G O001 179.54(19) . . . . ?
C004 C00C C00G C00D 0.05(19) . . . . ?
C004 C00C C00M C00N -0.3(3) . . . . ?
C005 C004 C006 C00B 179.86(17) . . . . ?
C005 C004 C00C C00G -0.33(19) . . . . ?
C005 C004 C00C C00M -179.25(16) . . . . ?
C005 C00A C00E N003 178.54(15) . . . . ?
C005 C00A C00E C00K 1.1(3) . . . . ?
C005 C00D C00G O001 -179.23(19) . . . . ?
C005 C00D C00G C00C 0.26(19) . . . . ?
C005 C00D C00O C00K -0.1(3) . . . . ?
C006 C004 C005 C00A 0.9(3) . . . . ?
C006 C004 C005 C00D -179.40(17) . . . . ?
C006 C004 C00C C00G 179.59(15) . . . . ?
C006 C004 C00C C00M 0.7(3) . . . . ?
C006 C00B C00N C00M 1.3(3) . . . . ?
C007 N002 C008 C009 25.2(2) . . . . ?
C007 N002 C008 C00V -154.04(17) . . . . ?
C007 N002 C00B C006 -105.70(19) . . . . ?
C007 N002 C00B C00N 74.7(2) . . . . ?
C007 C00F C00Q C009 41.4(2) . . . . ?
C007 C00F C00Q C00Z -74.6(2) . . . . ?
C007 C00F C00Q C019 166.05(17) . . . . ?
C007 C00F C00T C016 3.6(3) . . . . ?
C007 C00L C014 C016 -0.1(3) . . . . ?
C008 N002 C007 C00F -25.0(2) . . . . ?
C008 N002 C007 C00L 154.36(17) . . . . ?
C008 N002 C00B C006 94.8(2) . . . . ?
C008 N002 C00B C00N -84.8(2) . . . . ?
C008 C009 C00Q C00F -41.1(2) . . . . ?
C008 C009 C00Q C00Z 74.3(2) . . . . ?
C008 C009 C00Q C019 -165.83(17) . . . . ?
C008 C009 C00S C013 -3.2(3) . . . . ?
C008 C00V C015 C013 -0.7(3) . . . . ?
C009 C008 C00V C015 -2.7(3) . . . . ?
C009 C00S C013 C015 -0.1(3) . . . . ?
C00A C005 C00D C00G 179.29(16) . . . . ?
C00A C005 C00D C00O -0.7(3) . . . . ?
C00A C00E C00K C00O -1.8(3) . . . . ?
C00B N002 C007 C00F 175.59(15) . . . . ?
C00B N002 C007 C00L -5.0(2) . . . . ?
C00B N002 C008 C009 -175.19(15) . . . . ?
C00B N002 C008 C00V 5.5(2) . . . . ?
C00C C004 C005 C00A -179.22(18) . . . . ?
C00C C004 C005 C00D 0.5(2) . . . . ?
C00C C004 C006 C00B 0.0(3) . . . . ?
C00C C00M C00N C00B -0.7(3) . . . . ?
C00D C005 C00A C00E 0.2(3) . . . . ?
C00E N003 C00I C00P 177.18(16) . . . . ?
C00E N003 C00I C00U -3.7(3) . . . . ?
C00E N003 C00J C00H -179.59(16) . . . . ?
C00E N003 C00J C00R -0.4(3) . . . . ?
C00E C00K C00O C00D 1.3(3) . . . . ?
C00F C007 C00L C014 4.8(3) . . . . ?
C00F C00T C016 C014 1.0(3) . . . . ?
C00G C00C C00M C00N -178.95(18) . . . . ?
C00G C00D C00O C00K 179.98(18) . . . . ?
C00H C00J C00R C00Y 1.6(3) . . . . ?
C00H C00W C012 C00Y 0.1(3) . . . . ?
C00I N003 C00E C00A 118.67(19) . . . . ?
C00I N003 C00E C00K -63.9(2) . . . . ?
C00I N003 C00J C00H -22.9(3) . . . . ?
C00I N003 C00J C00R 156.29(18) . . . . ?
C00I C00P C00X C00H -39.1(2) . . . . ?
C00I C00P C00X C018 76.7(2) . . . . ?
C00I C00P C00X C01A -164.27(18) . . . . ?
C00I C00P C011 C017 -3.3(3) . . . . ?
C00I C00U C010 C017 0.1(3) . . . . ?
C00J N003 C00E C00A -84.7(2) . . . . ?
C00J N003 C00E C00K 92.8(2) . . . . ?
C00J N003 C00I C00P 21.1(3) . . . . ?
C00J N003 C00I C00U -159.78(18) . . . . ?
C00J C00H C00W C012 2.1(3) . . . . ?
C00J C00H C00X C00P 37.3(2) . . . . ?
C00J C00H C00X C018 -77.7(2) . . . . ?
C00J C00H C00X C01A 162.70(19) . . . . ?
C00J C00R C00Y C012 0.7(3) . . . . ?
C00L C007 C00F C00Q 169.96(17) . . . . ?
C00L C007 C00F C00T -6.5(3) . . . . ?
C00L C014 C016 C00T -2.7(3) . . . . ?
C00M C00C C00G O001 -1.7(3) . . . . ?
C00M C00C C00G C00D 178.83(19) . . . . ?
C00O C00D C00G O001 0.7(3) . . . . ?
C00O C00D C00G C00C -179.80(19) . . . . ?
C00P C00I C00U C010 -5.9(3) . . . . ?
C00P C011 C017 C010 -2.5(3) . . . . ?
C00Q C009 C00S C013 171.60(18) . . . . ?
C00Q C00F C00T C016 -172.61(19) . . . . ?
C00R C00Y C012 C00W -1.5(3) . . . . ?
C00S C009 C00Q C00F 144.14(18) . . . . ?
C00S C009 C00Q C00Z -100.4(2) . . . . ?
C00S C009 C00Q C019 19.4(3) . . . . ?
C00S C013 C015 C00V 2.1(3) . . . . ?
C00T C00F C00Q C009 -142.39(18) . . . . ?
C00T C00F C00Q C00Z 101.6(2) . . . . ?
C00T C00F C00Q C019 -17.7(3) . . . . ?
C00U C00I C00P C00X -167.13(19) . . . . ?
C00U C00I C00P C011 7.4(3) . . . . ?
C00U C010 C017 C011 4.1(4) . . . . ?
C00V C008 C009 C00Q -170.51(17) . . . . ?
C00V C008 C009 C00S 4.6(3) . . . . ?
C00W C00H C00J N003 176.28(17) . . . . ?
C00W C00H C00J C00R -2.9(3) . . . . ?
C00W C00H C00X C00P -147.78(19) . . . . ?
C00W C00H C00X C018 97.2(2) . . . . ?
C00W C00H C00X C01A -22.4(3) . . . . ?
C00X C00H C00J N003 -8.5(3) . . . . ?
C00X C00H C00J C00R 172.25(18) . . . . ?
C00X C00H C00W C012 -172.8(2) . . . . ?
C00X C00P C011 C017 171.0(2) . . . . ?
C011 C00P C00X C00H 146.75(19) . . . . ?
C011 C00P C00X C018 -97.5(2) . . . . ?
C011 C00P C00X C01A 21.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gyx20231114c_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2np7f1
_database_code_depnum_ccdc_archive 'CCDC 2463273'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Gong'
;Tianjin University
China
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 N2 O'
_chemical_formula_sum            'C43 H34 N2 O'
_chemical_formula_weight         594.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0500(5)
_cell_length_b                   10.1861(6)
_cell_length_c                   17.6061(11)
_cell_angle_alpha                79.961(2)
_cell_angle_beta                 89.075(2)
_cell_angle_gamma                74.594(2)
_cell_volume                     1539.95(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.697
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1691 before and 0.1015 after correction.
The Ratio of minimum to maximum transmission is 0.5144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4430
_reflns_number_total             5847
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.056
_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)+(0.0910P)²+0.0106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017)
2.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L)
;
_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
O001 O 0.30584(15) 0.02987(13) 0.48157(8) 0.0429(3) Uani 1 1 d . . . . .
N002 N 0.58496(15) 0.24196(15) 0.68624(8) 0.0302(3) Uani 1 1 d . . . . .
N003 N -0.10151(16) 0.33991(15) 0.24832(8) 0.0324(3) Uani 1 1 d . . . . .
C004 C 0.74167(18) 0.18999(16) 0.67186(10) 0.0288(4) Uani 1 1 d . . . . .
C005 C 0.47760(18) 0.28667(17) 0.62108(9) 0.0289(4) Uani 1 1 d . . . . .
C006 C 0.26800(18) 0.37732(17) 0.49741(9) 0.0291(4) Uani 1 1 d . . . . .
C007 C 0.33278(18) 0.23624(17) 0.52412(9) 0.0284(4) Uani 1 1 d . . . . .
C008 C 0.16243(18) 0.39228(18) 0.43045(9) 0.0295(4) Uani 1 1 d . . . . .
C009 C 0.63131(19) 0.15911(18) 0.82373(10) 0.0319(4) Uani 1 1 d . . . . .
C00A C 0.52909(19) 0.20408(17) 0.75917(10) 0.0306(4) Uani 1 1 d . . . . .
C00B C -0.03206(19) 0.33408(18) 0.17610(10) 0.0313(4) Uani 1 1 d . . . . .
C00C C -0.28567(19) 0.32550(19) 0.12086(10) 0.0340(4) Uani 1 1 d . . . . .
C00D C 0.79577(19) 0.16978(18) 0.81467(10) 0.0339(4) Uani 1 1 d . . . . .
C00E C 0.16697(19) 0.25933(18) 0.41689(9) 0.0300(4) Uani 1 1 d . . . . .
C00F C -0.01131(19) 0.35476(19) 0.31150(10) 0.0320(4) Uani 1 1 d . . . . .
C00G C 0.84851(19) 0.14575(17) 0.73453(10) 0.0318(4) Uani 1 1 d . . . . .
C00H C -0.11633(19) 0.32094(18) 0.11313(10) 0.0317(4) Uani 1 1 d . . . . .
C00I C -0.23001(18) 0.28781(17) 0.26481(10) 0.0305(4) Uani 1 1 d . . . . .
C00J C 0.08252(19) 0.23852(18) 0.35766(10) 0.0320(4) Uani 1 1 d . . . . .
H00J H 0.088146 0.149909 0.348917 0.038 Uiso 1 1 calc R U . . .
C00K C 0.43584(19) 0.18864(18) 0.58606(9) 0.0304(4) Uani 1 1 d . . . . .
H00K H 0.476069 0.094415 0.603832 0.037 Uiso 1 1 calc R U . . .
C00L C 0.27337(19) 0.15477(17) 0.47529(10) 0.0304(4) Uani 1 1 d . . . . .
C00M C 0.7914(2) 0.18119(18) 0.59710(10) 0.0326(4) Uani 1 1 d . . . . .
H00M H 0.720270 0.209549 0.556007 0.039 Uiso 1 1 calc R U . . .
C00N C -0.2739(2) 0.25583(18) 0.34081(10) 0.0344(4) Uani 1 1 d . . . . .
H00N H -0.218076 0.270075 0.381079 0.041 Uiso 1 1 calc R U . . .
C00O C 0.1186(2) 0.3421(2) 0.16686(11) 0.0394(4) Uani 1 1 d . . . . .
H00O H 0.174665 0.350166 0.208813 0.047 Uiso 1 1 calc R U . . .
C00P C 0.9447(2) 0.13099(19) 0.58327(11) 0.0375(4) Uani 1 1 d . . . . .
H00P H 0.976511 0.127046 0.533029 0.045 Uiso 1 1 calc R U . . .
C00Q C -0.31620(19) 0.26899(18) 0.20377(10) 0.0320(4) Uani 1 1 d . . . . .
C00R C -0.0439(2) 0.3145(2) 0.04294(10) 0.0391(4) Uani 1 1 d . . . . .
H00R H -0.097820 0.303984 0.000882 0.047 Uiso 1 1 calc R U . . .
C00S C 0.3743(2) 0.2099(2) 0.76895(11) 0.0368(4) Uani 1 1 d . . . . .
H00S H 0.306953 0.238377 0.726270 0.044 Uiso 1 1 calc R U . . .
C00T C 1.0021(2) 0.09344(19) 0.71845(12) 0.0389(4) Uani 1 1 d . . . . .
H00T H 1.074080 0.062052 0.759148 0.047 Uiso 1 1 calc R U . . .
C00U C 0.0705(2) 0.50730(18) 0.38366(10) 0.0350(4) Uani 1 1 d . . . . .
H00U H 0.066607 0.596155 0.391386 0.042 Uiso 1 1 calc R U . . .
C00V C 1.0511(2) 0.08655(19) 0.64398(12) 0.0406(5) Uani 1 1 d . . . . .
H00V H 1.154632 0.052380 0.634948 0.049 Uiso 1 1 calc R U . . .
C00W C -0.0168(2) 0.48587(19) 0.32424(10) 0.0344(4) Uani 1 1 d . . . . .
H00W H -0.080096 0.562029 0.292528 0.041 Uiso 1 1 calc R U . . .
C00X C 0.3080(2) 0.47336(18) 0.53322(10) 0.0338(4) Uani 1 1 d . . . . .
H00X H 0.265372 0.567556 0.516426 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.41426(19) 0.42616(18) 0.59551(10) 0.0334(4) Uani 1 1 d . . . . .
H00Y H 0.442583 0.489987 0.620039 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.5725(2) 0.1197(2) 0.89492(11) 0.0403(4) Uani 1 1 d . . . . .
H00Z H 0.639272 0.087110 0.937775 0.048 Uiso 1 1 calc R U . . .
C010 C 0.3199(2) 0.1742(2) 0.84086(11) 0.0432(5) Uani 1 1 d . . . . .
H010 H 0.215830 0.181823 0.846675 0.052 Uiso 1 1 calc R U . . .
C011 C -0.3991(2) 0.2033(2) 0.35684(11) 0.0400(4) Uani 1 1 d . . . . .
H011 H -0.428579 0.184479 0.407553 0.048 Uiso 1 1 calc R U . . .
C012 C -0.3790(2) 0.4792(2) 0.10318(11) 0.0437(5) Uani 1 1 d . . . . .
H01A H -0.345943 0.529325 0.137968 0.066 Uiso 1 1 calc R U . . .
H01B H -0.486039 0.485383 0.109581 0.066 Uiso 1 1 calc R U . . .
H01C H -0.362884 0.518171 0.051014 0.066 Uiso 1 1 calc R U . . .
C013 C 0.4193(2) 0.1269(2) 0.90454(11) 0.0456(5) Uani 1 1 d . . . . .
H013 H 0.383314 0.100516 0.953041 0.055 Uiso 1 1 calc R U . . .
C014 C 0.1050(2) 0.3232(2) 0.03368(11) 0.0452(5) Uani 1 1 d . . . . .
H014 H 0.150489 0.319105 -0.013906 0.054 Uiso 1 1 calc R U . . .
C015 C 0.1855(2) 0.3381(2) 0.09605(11) 0.0445(5) Uani 1 1 d . . . . .
H015 H 0.285516 0.345428 0.090329 0.053 Uiso 1 1 calc R U . . .
C016 C -0.4379(2) 0.2106(2) 0.22263(11) 0.0416(5) Uani 1 1 d . . . . .
H016 H -0.492453 0.192484 0.183164 0.050 Uiso 1 1 calc R U . . .
C017 C -0.4802(2) 0.1788(2) 0.29778(11) 0.0445(5) Uani 1 1 d . . . . .
H017 H -0.562775 0.141084 0.308463 0.053 Uiso 1 1 calc R U . . .
C018 C 0.7954(2) 0.3201(2) 0.82035(11) 0.0410(4) Uani 1 1 d . . . . .
H01D H 0.730976 0.383243 0.779624 0.061 Uiso 1 1 calc R U . . .
H01E H 0.898058 0.329623 0.815608 0.061 Uiso 1 1 calc R U . . .
H01F H 0.757066 0.340418 0.869331 0.061 Uiso 1 1 calc R U . . .
C019 C 0.9025(2) 0.0697(2) 0.87854(12) 0.0475(5) Uani 1 1 d . . . . .
H01G H 0.867036 0.090205 0.927941 0.071 Uiso 1 1 calc R U . . .
H01H H 1.004616 0.079808 0.872019 0.071 Uiso 1 1 calc R U . . .
H01I H 0.902531 -0.023558 0.875666 0.071 Uiso 1 1 calc R U . . .
C01A C -0.3368(2) 0.2478(2) 0.06364(11) 0.0470(5) Uani 1 1 d . . . . .
H01J H -0.321186 0.289378 0.011933 0.070 Uiso 1 1 calc R U . . .
H01K H -0.443577 0.252411 0.069786 0.070 Uiso 1 1 calc R U . . .
H01L H -0.277758 0.152779 0.073325 0.070 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
O001 C00L 1.213(2) . ?
N002 C004 1.411(2) . ?
N002 C005 1.444(2) . ?
N002 C00A 1.401(2) . ?
N003 C00B 1.413(2) . ?
N003 C00F 1.442(2) . ?
N003 C00I 1.408(2) . ?
C004 C00G 1.409(2) . ?
C004 C00M 1.394(2) . ?
C005 C00K 1.394(2) . ?
C005 C00Y 1.379(2) . ?
C006 C007 1.398(2) . ?
C006 C008 1.491(2) . ?
C006 C00X 1.377(2) . ?
C007 C00K 1.379(2) . ?
C007 C00L 1.489(2) . ?
C008 C00E 1.406(2) . ?
C008 C00U 1.383(2) . ?
C009 C00A 1.409(2) . ?
C009 C00D 1.525(2) . ?
C009 C00Z 1.390(2) . ?
C00A C00S 1.396(2) . ?
C00B C00H 1.401(2) . ?
C00B C00O 1.393(2) . ?
C00C C00H 1.525(2) . ?
C00C C00Q 1.522(2) . ?
C00C C012 1.548(3) . ?
C00C C01A 1.531(3) . ?
C00D C00G 1.522(2) . ?
C00D C018 1.551(3) . ?
C00D C019 1.532(3) . ?
C00E C00J 1.380(2) . ?
C00E C00L 1.491(2) . ?
C00F C00J 1.391(2) . ?
C00F C00W 1.380(3) . ?
C00G C00T 1.393(2) . ?
C00H C00R 1.393(2) . ?
C00I C00N 1.398(2) . ?
C00I C00Q 1.406(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.379(2) . ?
C00N H00N 0.9300 . ?
C00N C011 1.382(3) . ?
C00O H00O 0.9300 . ?
C00O C015 1.379(3) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.381(3) . ?
C00Q C016 1.394(2) . ?
C00R H00R 0.9300 . ?
C00R C014 1.379(3) . ?
C00S H00S 0.9300 . ?
C00S C010 1.375(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.385(3) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.401(2) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.401(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.379(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.383(3) . ?
C011 H011 0.9300 . ?
C011 C017 1.376(3) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.379(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.379(3) . ?
C017 H017 0.9300 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C019 H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01A H01L 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
C004 N002 C005 118.00(13) . . ?
C00A N002 C004 119.78(14) . . ?
C00A N002 C005 118.02(13) . . ?
C00B N003 C00F 117.74(13) . . ?
C00I N003 C00B 120.10(14) . . ?
C00I N003 C00F 118.88(13) . . ?
C00G C004 N002 119.00(15) . . ?
C00M C004 N002 121.07(15) . . ?
C00M C004 C00G 119.92(15) . . ?
C00K C005 N002 119.76(15) . . ?
C00Y C005 N002 119.54(15) . . ?
C00Y C005 C00K 120.68(15) . . ?
C007 C006 C008 108.33(14) . . ?
C00X C006 C007 119.63(15) . . ?
C00X C006 C008 132.04(16) . . ?
C006 C007 C00L 109.18(14) . . ?
C00K C007 C006 122.25(15) . . ?
C00K C007 C00L 128.56(16) . . ?
C00E C008 C006 108.25(14) . . ?
C00U C008 C006 132.03(15) . . ?
C00U C008 C00E 119.72(15) . . ?
C00A C009 C00D 119.28(15) . . ?
C00Z C009 C00A 117.76(16) . . ?
C00Z C009 C00D 122.63(16) . . ?
N002 C00A C009 119.30(14) . . ?
C00S C00A N002 121.22(15) . . ?
C00S C00A C009 119.48(16) . . ?
C00H C00B N003 119.47(15) . . ?
C00O C00B N003 120.72(15) . . ?
C00O C00B C00H 119.81(16) . . ?
C00H C00C C012 107.69(15) . . ?
C00H C00C C01A 111.32(15) . . ?
C00Q C00C C00H 109.83(14) . . ?
C00Q C00C C012 107.20(14) . . ?
C00Q C00C C01A 111.78(15) . . ?
C01A C00C C012 108.84(15) . . ?
C009 C00D C018 107.55(14) . . ?
C009 C00D C019 111.22(15) . . ?
C00G C00D C009 109.41(14) . . ?
C00G C00D C018 107.33(14) . . ?
C00G C00D C019 112.15(15) . . ?
C019 C00D C018 109.00(15) . . ?
C008 C00E C00L 108.84(14) . . ?
C00J C00E C008 122.22(16) . . ?
C00J C00E C00L 128.94(16) . . ?
C00J C00F N003 120.33(15) . . ?
C00W C00F N003 119.01(16) . . ?
C00W C00F C00J 120.64(15) . . ?
C004 C00G C00D 119.47(15) . . ?
C00T C00G C004 117.56(16) . . ?
C00T C00G C00D 122.67(16) . . ?
C00B C00H C00C 120.06(15) . . ?
C00R C00H C00B 117.93(16) . . ?
C00R C00H C00C 121.82(15) . . ?
C00N C00I N003 120.96(15) . . ?
C00N C00I C00Q 119.62(15) . . ?
C00Q C00I N003 119.41(15) . . ?
C00E C00J C00F 117.68(16) . . ?
C00E C00J H00J 121.2 . . ?
C00F C00J H00J 121.2 . . ?
C005 C00K H00K 121.2 . . ?
C007 C00K C005 117.68(16) . . ?
C007 C00K H00K 121.2 . . ?
O001 C00L C007 127.10(16) . . ?
O001 C00L C00E 127.51(15) . . ?
C007 C00L C00E 105.39(14) . . ?
C004 C00M H00M 119.6 . . ?
C00P C00M C004 120.88(17) . . ?
C00P C00M H00M 119.6 . . ?
C00I C00N H00N 119.6 . . ?
C011 C00N C00I 120.80(16) . . ?
C011 C00N H00N 119.6 . . ?
C00B C00O H00O 119.7 . . ?
C015 C00O C00B 120.59(17) . . ?
C015 C00O H00O 119.7 . . ?
C00M C00P H00P 120.0 . . ?
C00M C00P C00V 120.06(17) . . ?
C00V C00P H00P 120.0 . . ?
C00I C00Q C00C 119.80(15) . . ?
C016 C00Q C00C 122.21(15) . . ?
C016 C00Q C00I 117.68(16) . . ?
C00H C00R H00R 118.9 . . ?
C014 C00R C00H 122.25(17) . . ?
C014 C00R H00R 118.9 . . ?
C00A C00S H00S 119.6 . . ?
C010 C00S C00A 120.89(17) . . ?
C010 C00S H00S 119.6 . . ?
C00G C00T H00T 118.9 . . ?
C00V C00T C00G 122.29(17) . . ?
C00V C00T H00T 118.9 . . ?
C008 C00U H00U 121.0 . . ?
C008 C00U C00W 117.95(16) . . ?
C00W C00U H00U 121.0 . . ?
C00P C00V C00T 119.28(17) . . ?
C00P C00V H00V 120.4 . . ?
C00T C00V H00V 120.4 . . ?
C00F C00W C00U 121.77(16) . . ?
C00F C00W H00W 119.1 . . ?
C00U C00W H00W 119.1 . . ?
C006 C00X H00X 120.7 . . ?
C006 C00X C00Y 118.59(16) . . ?
C00Y C00X H00X 120.7 . . ?
C005 C00Y C00X 121.15(16) . . ?
C005 C00Y H00Y 119.4 . . ?
C00X C00Y H00Y 119.4 . . ?
C009 C00Z H00Z 118.7 . . ?
C013 C00Z C009 122.61(18) . . ?
C013 C00Z H00Z 118.7 . . ?
C00S C010 H010 119.8 . . ?
C00S C010 C013 120.34(17) . . ?
C013 C010 H010 119.8 . . ?
C00N C011 H011 120.0 . . ?
C017 C011 C00N 120.01(17) . . ?
C017 C011 H011 120.0 . . ?
C00C C012 H01A 109.5 . . ?
C00C C012 H01B 109.5 . . ?
C00C C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Z C013 C010 118.87(17) . . ?
C00Z C013 H013 120.6 . . ?
C010 C013 H013 120.6 . . ?
C00R C014 H014 120.5 . . ?
C015 C014 C00R 119.01(17) . . ?
C015 C014 H014 120.5 . . ?
C00O C015 H015 119.8 . . ?
C014 C015 C00O 120.39(17) . . ?
C014 C015 H015 119.8 . . ?
C00Q C016 H016 118.9 . . ?
C017 C016 C00Q 122.28(17) . . ?
C017 C016 H016 118.9 . . ?
C011 C017 C016 119.48(17) . . ?
C011 C017 H017 120.3 . . ?
C016 C017 H017 120.3 . . ?
C00D C018 H01D 109.5 . . ?
C00D C018 H01E 109.5 . . ?
C00D C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00D C019 H01G 109.5 . . ?
C00D C019 H01H 109.5 . . ?
C00D C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C00C C01A H01J 109.5 . . ?
C00C C01A H01K 109.5 . . ?
C00C C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 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 C004 C00G C00D -6.8(2) . . . . ?
N002 C004 C00G C00T 179.24(15) . . . . ?
N002 C004 C00M C00P 179.67(15) . . . . ?
N002 C005 C00K C007 179.89(14) . . . . ?
N002 C005 C00Y C00X -179.03(15) . . . . ?
N002 C00A C00S C010 -179.20(16) . . . . ?
N003 C00B C00H C00C 5.3(2) . . . . ?
N003 C00B C00H C00R -179.55(16) . . . . ?
N003 C00B C00O C015 -179.19(17) . . . . ?
N003 C00F C00J C00E 179.53(14) . . . . ?
N003 C00F C00W C00U -178.69(15) . . . . ?
N003 C00I C00N C011 -179.29(17) . . . . ?
N003 C00I C00Q C00C -9.5(2) . . . . ?
N003 C00I C00Q C016 176.81(16) . . . . ?
C004 N002 C005 C00K 75.70(19) . . . . ?
C004 N002 C005 C00Y -106.06(18) . . . . ?
C004 N002 C00A C009 23.0(2) . . . . ?
C004 N002 C00A C00S -156.87(15) . . . . ?
C004 C00G C00T C00V 1.2(3) . . . . ?
C004 C00M C00P C00V 1.0(3) . . . . ?
C005 N002 C004 C00G 180.00(14) . . . . ?
C005 N002 C004 C00M -0.4(2) . . . . ?
C005 N002 C00A C009 179.56(15) . . . . ?
C005 N002 C00A C00S -0.4(2) . . . . ?
C006 C007 C00K C005 -1.5(2) . . . . ?
C006 C007 C00L O001 179.46(17) . . . . ?
C006 C007 C00L C00E -0.06(17) . . . . ?
C006 C008 C00E C00J -179.16(15) . . . . ?
C006 C008 C00E C00L 0.89(18) . . . . ?
C006 C008 C00U C00W 179.87(16) . . . . ?
C006 C00X C00Y C005 -0.3(3) . . . . ?
C007 C006 C008 C00E -0.93(18) . . . . ?
C007 C006 C008 C00U 179.74(17) . . . . ?
C007 C006 C00X C00Y 0.5(2) . . . . ?
C008 C006 C007 C00K -179.91(15) . . . . ?
C008 C006 C007 C00L 0.59(18) . . . . ?
C008 C006 C00X C00Y -179.08(16) . . . . ?
C008 C00E C00J C00F -1.1(2) . . . . ?
C008 C00E C00L O001 179.95(17) . . . . ?
C008 C00E C00L C007 -0.53(17) . . . . ?
C008 C00U C00W C00F -0.6(3) . . . . ?
C009 C00A C00S C010 0.9(3) . . . . ?
C009 C00D C00G C004 33.4(2) . . . . ?
C009 C00D C00G C00T -153.00(16) . . . . ?
C009 C00Z C013 C010 0.6(3) . . . . ?
C00A N002 C004 C00G -23.5(2) . . . . ?
C00A N002 C004 C00M 156.12(15) . . . . ?
C00A N002 C005 C00K -81.24(19) . . . . ?
C00A N002 C005 C00Y 97.00(18) . . . . ?
C00A C009 C00D C00G -33.8(2) . . . . ?
C00A C009 C00D C018 82.43(19) . . . . ?
C00A C009 C00D C019 -158.28(17) . . . . ?
C00A C009 C00Z C013 -1.9(3) . . . . ?
C00A C00S C010 C013 -2.3(3) . . . . ?
C00B N003 C00F C00J -87.46(19) . . . . ?
C00B N003 C00F C00W 91.0(2) . . . . ?
C00B N003 C00I C00N 161.59(16) . . . . ?
C00B N003 C00I C00Q -19.0(2) . . . . ?
C00B C00H C00R C014 -1.2(3) . . . . ?
C00B C00O C015 C014 -1.3(3) . . . . ?
C00C C00H C00R C014 173.88(18) . . . . ?
C00C C00Q C016 C017 -169.85(18) . . . . ?
C00D C009 C00A N002 7.6(2) . . . . ?
C00D C009 C00A C00S -172.45(15) . . . . ?
C00D C009 C00Z C013 171.49(18) . . . . ?
C00D C00G C00T C00V -172.50(17) . . . . ?
C00E C008 C00U C00W 0.6(2) . . . . ?
C00F N003 C00B C00H -179.43(15) . . . . ?
C00F N003 C00B C00O 0.2(2) . . . . ?
C00F N003 C00I C00N 2.5(2) . . . . ?
C00F N003 C00I C00Q -178.12(15) . . . . ?
C00G C004 C00M C00P -0.7(2) . . . . ?
C00G C00T C00V C00P -1.0(3) . . . . ?
C00H C00B C00O C015 0.4(3) . . . . ?
C00H C00C C00Q C00I 32.2(2) . . . . ?
C00H C00C C00Q C016 -154.44(17) . . . . ?
C00H C00R C014 C015 0.3(3) . . . . ?
C00I N003 C00B C00H 21.2(2) . . . . ?
C00I N003 C00B C00O -159.15(16) . . . . ?
C00I N003 C00F C00J 72.1(2) . . . . ?
C00I N003 C00F C00W -109.39(18) . . . . ?
C00I C00N C011 C017 1.5(3) . . . . ?
C00I C00Q C016 C017 3.6(3) . . . . ?
C00J C00E C00L O001 0.0(3) . . . . ?
C00J C00E C00L C007 179.52(16) . . . . ?
C00J C00F C00W C00U -0.2(3) . . . . ?
C00K C005 C00Y C00X -0.8(2) . . . . ?
C00K C007 C00L O001 0.0(3) . . . . ?
C00K C007 C00L C00E -179.52(16) . . . . ?
C00L C007 C00K C005 177.90(15) . . . . ?
C00L C00E C00J C00F 178.84(15) . . . . ?
C00M C004 C00G C00D 173.56(15) . . . . ?
C00M C004 C00G C00T -0.4(2) . . . . ?
C00M C00P C00V C00T -0.2(3) . . . . ?
C00N C00I C00Q C00C 169.86(15) . . . . ?
C00N C00I C00Q C016 -3.8(3) . . . . ?
C00N C011 C017 C016 -1.8(3) . . . . ?
C00O C00B C00H C00C -174.37(17) . . . . ?
C00O C00B C00H C00R 0.8(3) . . . . ?
C00Q C00C C00H C00B -30.1(2) . . . . ?
C00Q C00C C00H C00R 154.93(17) . . . . ?
C00Q C00I C00N C011 1.3(3) . . . . ?
C00Q C016 C017 C011 -0.9(3) . . . . ?
C00R C014 C015 C00O 1.0(3) . . . . ?
C00S C010 C013 C00Z 1.6(3) . . . . ?
C00U C008 C00E C00J 0.3(2) . . . . ?
C00U C008 C00E C00L -179.69(15) . . . . ?
C00W C00F C00J C00E 1.1(2) . . . . ?
C00X C006 C007 C00K 0.4(2) . . . . ?
C00X C006 C007 C00L -179.07(15) . . . . ?
C00X C006 C008 C00E 178.67(17) . . . . ?
C00X C006 C008 C00U -0.7(3) . . . . ?
C00Y C005 C00K C007 1.7(2) . . . . ?
C00Z C009 C00A N002 -178.73(15) . . . . ?
C00Z C009 C00A C00S 1.2(3) . . . . ?
C00Z C009 C00D C00G 152.84(17) . . . . ?
C00Z C009 C00D C018 -90.9(2) . . . . ?
C00Z C009 C00D C019 28.4(2) . . . . ?
C012 C00C C00H C00B 86.35(19) . . . . ?
C012 C00C C00H C00R -88.6(2) . . . . ?
C012 C00C C00Q C00I -84.52(19) . . . . ?
C012 C00C C00Q C016 88.8(2) . . . . ?
C018 C00D C00G C004 -83.01(18) . . . . ?
C018 C00D C00G C00T 90.6(2) . . . . ?
C019 C00D C00G C004 157.30(16) . . . . ?
C019 C00D C00G C00T -29.1(2) . . . . ?
C01A C00C C00H C00B -154.41(17) . . . . ?
C01A C00C C00H C00R 30.6(2) . . . . ?
C01A C00C C00Q C00I 156.28(16) . . . . ?
C01A C00C C00Q C016 -30.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
