# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_lsy-l23
_database_code_depnum_ccdc_archive 'CCDC 2371699'
loop_
_audit_author_name
_audit_author_address
'Wei Zhou'
;College of Pharmacy, Jinan University
China
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N2 O2'
_chemical_formula_sum            'C26 H22 N2 O2'
_chemical_formula_weight         394.45
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.99923(13)
_cell_length_b                   13.0716(2)
_cell_length_c                   16.3120(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2132.07(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.3120
_cell_measurement_theta_min      2.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.435
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    1.00    --  -40.73  38.00  30.00   99
  2  ω      1.00  82.00   1.00    1.00    --   40.73 -99.00-150.00   81
  3  ω      1.00  82.00   1.00    1.00    --   40.73 -99.00 -30.00   81
  4  ω     78.00 178.00   1.00    1.06    --  106.95  61.00-180.00  100
  5  ω     94.00 178.00   1.00    1.06    --  106.95 125.00  90.00   84
  6  ω     35.00 136.00   1.00    1.06    --  106.95 -61.00  30.00  101
  7  ω     81.00 178.00   1.00    1.06    --  106.95  45.00-150.00   97
  8  ω     24.00 109.00   1.00    1.06    --  106.95 -94.00-150.00   85
  9  ω     81.00 178.00   1.00    1.06    --  106.95  45.00 -90.00   97
 10  ω   -113.00 -13.00   1.00    1.00    --  -40.73 -57.00   0.00  100
 11  ω   -117.00  -8.00   1.00    1.00    --  -40.73 -77.00 120.00  109
 12  ω   -113.00 -88.00   1.00    1.00    --  -40.73 -57.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1162945000
_diffrn_orient_matrix_UB_12      -0.0031150000
_diffrn_orient_matrix_UB_13      -0.0619465000
_diffrn_orient_matrix_UB_21      0.0475600000
_diffrn_orient_matrix_UB_22      0.1021188000
_diffrn_orient_matrix_UB_23      -0.0369858000
_diffrn_orient_matrix_UB_31      0.0891141000
_diffrn_orient_matrix_UB_32      -0.0586204000
_diffrn_orient_matrix_UB_33      -0.0610565000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                4050
_reflns_number_total             4218
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.061
_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)+(0.0560P)²+0.1408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.48189(15) 0.42752(10) 0.72888(9) 0.0358(3) Uani 1 1 d . . . . .
O2 O 0.21274(13) 0.34348(14) 0.59098(10) 0.0436(4) Uani 1 1 d . . . . .
N1 N 0.48268(17) 0.26252(13) 0.77527(9) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.41963(14) 0.35986(12) 0.52359(10) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.44213(17) 0.28338(13) 0.63661(11) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.42872(18) 0.17173(15) 0.65778(12) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.4678(2) 0.15809(16) 0.74622(12) 0.0369(5) Uani 1 1 d . . . . .
H3A H 0.397325 0.121514 0.777144 0.044 Uiso 1 1 calc R U . . .
H3B H 0.552909 0.119843 0.751122 0.044 Uiso 1 1 calc R U . . .
C4 C 0.47078(16) 0.33544(14) 0.71785(11) 0.0258(4) Uani 1 1 d . . . . .
C5 C 0.33180(17) 0.33373(15) 0.58422(12) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.53736(16) 0.31210(13) 0.56263(11) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.565449 0.249388 0.532031 0.028 Uiso 1 1 calc R U . . .
C7 C 0.65524(16) 0.38091(14) 0.57837(11) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.76796(17) 0.33779(16) 0.61479(12) 0.0289(4) Uani 1 1 d . . . . .
H8 H 0.767788 0.267564 0.629793 0.035 Uiso 1 1 calc R U . . .
C9 C 0.88066(19) 0.39736(18) 0.62919(13) 0.0362(5) Uani 1 1 d . . . . .
H9 H 0.957316 0.367816 0.654152 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8814(2) 0.49922(18) 0.60735(13) 0.0384(5) Uani 1 1 d . . . . .
H10 H 0.958901 0.539609 0.616810 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7693(2) 0.54276(16) 0.57160(14) 0.0364(4) Uani 1 1 d . . . . .
H11 H 0.769794 0.613076 0.556884 0.044 Uiso 1 1 calc R U . . .
C12 C 0.65631(19) 0.48361(15) 0.55726(12) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.579475 0.513669 0.532908 0.036 Uiso 1 1 calc R U . . .
C13 C 0.40200(18) 0.39526(14) 0.44284(12) 0.0278(4) Uani 1 1 d . . . . .
C14 C 0.2845(2) 0.44517(15) 0.42112(13) 0.0339(4) Uani 1 1 d . . . . .
H14 H 0.217067 0.457755 0.460856 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2673(2) 0.47639(18) 0.34039(14) 0.0428(5) Uani 1 1 d . . . . .
H15 H 0.187245 0.510496 0.324980 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3649(3) 0.4585(2) 0.28229(14) 0.0478(6) Uani 1 1 d . . . . .
H16 H 0.352054 0.479965 0.227192 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4810(2) 0.4094(2) 0.30491(14) 0.0458(5) Uani 1 1 d . . . . .
H17 H 0.548388 0.397206 0.265056 0.055 Uiso 1 1 calc R U . . .
C18 C 0.50075(19) 0.37749(17) 0.38462(13) 0.0348(4) Uani 1 1 d . . . . .
H18 H 0.581224 0.343674 0.399577 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5172(2) 0.28370(17) 0.86031(12) 0.0366(5) Uani 1 1 d . . . . .
H19A H 0.463724 0.238589 0.896401 0.044 Uiso 1 1 calc R U . . .
H19B H 0.493055 0.355363 0.873245 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6637(2) 0.26778(16) 0.87847(12) 0.0339(4) Uani 1 1 d . . . . .
C21 C 0.7587(2) 0.33202(18) 0.84381(14) 0.0402(5) Uani 1 1 d . . . . .
H21 H 0.731444 0.384833 0.807462 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8928(2) 0.31956(19) 0.86189(16) 0.0479(6) Uani 1 1 d . . . . .
H22 H 0.957394 0.364044 0.838330 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9329(3) 0.2423(2) 0.91429(16) 0.0513(6) Uani 1 1 d . . . . .
H23 H 1.025004 0.233964 0.926933 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8401(3) 0.1777(2) 0.94806(15) 0.0505(6) Uani 1 1 d . . . . .
H24 H 0.867948 0.124411 0.983836 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7057(2) 0.18994(18) 0.93003(14) 0.0427(5) Uani 1 1 d . . . . .
H25 H 0.641798 0.144614 0.953218 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3889(2) 0.09894(18) 0.60785(15) 0.0422(5) Uani 1 1 d . . . . .
H26A H 0.381(3) 0.024(2) 0.6248(16) 0.046(7) Uiso 1 1 d . . . . .
H26B H 0.361(3) 0.115(2) 0.5516(17) 0.046(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.222(2) . ?
O2 C5 1.202(2) . ?
N1 C3 1.452(3) . ?
N1 C4 1.342(2) . ?
N1 C19 1.456(2) . ?
N2 C5 1.366(2) . ?
N2 C6 1.477(2) . ?
N2 C13 1.407(2) . ?
C1 C2 1.506(3) . ?
C1 C4 1.517(2) . ?
C1 C5 1.543(2) . ?
C1 C6 1.582(2) . ?
C2 C3 1.505(3) . ?
C2 C26 1.314(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.505(2) . ?
C7 C8 1.393(2) . ?
C7 C12 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 C18 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(3) . ?
C20 C21 1.388(3) . ?
C20 C25 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26A 1.03(3) . ?
C26 H26B 0.98(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C19 120.92(17) . . ?
C4 N1 C3 115.52(15) . . ?
C4 N1 C19 123.43(17) . . ?
C5 N2 C6 95.43(14) . . ?
C5 N2 C13 132.80(15) . . ?
C13 N2 C6 129.97(15) . . ?
C2 C1 C4 104.55(15) . . ?
C2 C1 C5 118.48(15) . . ?
C2 C1 C6 117.28(14) . . ?
C4 C1 C5 115.31(15) . . ?
C4 C1 C6 116.50(14) . . ?
C5 C1 C6 84.64(13) . . ?
C3 C2 C1 108.14(16) . . ?
C26 C2 C1 125.92(19) . . ?
C26 C2 C3 125.9(2) . . ?
N1 C3 C2 103.18(16) . . ?
N1 C3 H3A 111.1 . . ?
N1 C3 H3B 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 N1 126.08(18) . . ?
O1 C4 C1 125.99(17) . . ?
N1 C4 C1 107.93(15) . . ?
O2 C5 N2 132.56(19) . . ?
O2 C5 C1 134.62(18) . . ?
N2 C5 C1 92.75(13) . . ?
N2 C6 C1 87.10(12) . . ?
N2 C6 H6 110.8 . . ?
N2 C6 C7 116.44(14) . . ?
C1 C6 H6 110.8 . . ?
C7 C6 C1 118.89(15) . . ?
C7 C6 H6 110.8 . . ?
C8 C7 C6 117.69(16) . . ?
C12 C7 C6 122.86(16) . . ?
C12 C7 C8 119.44(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.09(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.14(18) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.06(18) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.02(19) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.24(18) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N2 119.93(18) . . ?
C18 C13 N2 119.72(17) . . ?
C18 C13 C14 120.32(18) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
N1 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
N1 C19 C20 113.00(16) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C21 C20 C19 120.07(19) . . ?
C25 C20 C19 121.0(2) . . ?
C25 C20 C21 118.9(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C2 C26 H26A 123.5(15) . . ?
C2 C26 H26B 120.6(16) . . ?
H26A C26 H26B 116(2) . . ?

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
N1 C19 C20 C21 67.4(3) . . . . ?
N1 C19 C20 C25 -113.1(2) . . . . ?
N2 C6 C7 C8 -179.70(15) . . . . ?
N2 C6 C7 C12 -0.6(3) . . . . ?
N2 C13 C14 C15 -177.82(19) . . . . ?
N2 C13 C18 C17 177.8(2) . . . . ?
C1 C2 C3 N1 8.1(2) . . . . ?
C1 C6 C7 C8 78.2(2) . . . . ?
C1 C6 C7 C12 -102.7(2) . . . . ?
C2 C1 C4 O1 -176.04(17) . . . . ?
C2 C1 C4 N1 4.38(18) . . . . ?
C2 C1 C5 O2 56.9(3) . . . . ?
C2 C1 C5 N2 -120.28(17) . . . . ?
C2 C1 C6 N2 121.27(16) . . . . ?
C2 C1 C6 C7 -119.96(18) . . . . ?
C3 N1 C4 O1 -178.75(19) . . . . ?
C3 N1 C4 C1 0.8(2) . . . . ?
C3 N1 C19 C20 77.8(2) . . . . ?
C4 N1 C3 C2 -5.6(2) . . . . ?
C4 N1 C19 C20 -97.9(2) . . . . ?
C4 C1 C2 C3 -7.74(19) . . . . ?
C4 C1 C2 C26 171.8(2) . . . . ?
C4 C1 C5 O2 -68.0(3) . . . . ?
C4 C1 C5 N2 114.77(16) . . . . ?
C4 C1 C6 N2 -113.76(16) . . . . ?
C4 C1 C6 C7 5.0(2) . . . . ?
C5 N2 C6 C1 -2.15(14) . . . . ?
C5 N2 C6 C7 -123.15(17) . . . . ?
C5 N2 C13 C14 24.1(3) . . . . ?
C5 N2 C13 C18 -154.1(2) . . . . ?
C5 C1 C2 C3 -137.79(18) . . . . ?
C5 C1 C2 C26 41.8(3) . . . . ?
C5 C1 C4 O1 -44.2(2) . . . . ?
C5 C1 C4 N1 136.27(16) . . . . ?
C5 C1 C6 N2 1.90(13) . . . . ?
C5 C1 C6 C7 120.67(16) . . . . ?
C6 N2 C5 O2 -175.1(2) . . . . ?
C6 N2 C5 C1 2.20(15) . . . . ?
C6 N2 C13 C14 -175.07(17) . . . . ?
C6 N2 C13 C18 6.7(3) . . . . ?
C6 C1 C2 C3 122.99(17) . . . . ?
C6 C1 C2 C26 -57.4(3) . . . . ?
C6 C1 C4 O1 52.8(2) . . . . ?
C6 C1 C4 N1 -126.81(16) . . . . ?
C6 C1 C5 O2 175.2(3) . . . . ?
C6 C1 C5 N2 -2.06(14) . . . . ?
C6 C7 C8 C9 178.69(17) . . . . ?
C6 C7 C12 C11 -178.47(18) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C13 N2 C5 O2 -9.8(4) . . . . ?
C13 N2 C5 C1 167.5(2) . . . . ?
C13 N2 C6 C1 -168.13(19) . . . . ?
C13 N2 C6 C7 70.9(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
C19 N1 C3 C2 178.35(17) . . . . ?
C19 N1 C4 O1 -2.8(3) . . . . ?
C19 N1 C4 C1 176.74(16) . . . . ?
C19 C20 C21 C22 178.3(2) . . . . ?
C19 C20 C25 C24 -178.3(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C20 C25 C24 1.3(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C20 -0.5(4) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
C26 C2 C3 N1 -171.5(2) . . . . ?

_olex2_date_sample_data_collection 2023-07-25
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_118-b1
_database_code_depnum_ccdc_archive 'CCDC 2371702'
loop_
_audit_author_name
_audit_author_address
'Wei Zhou'
;College of Pharmacy, Jinan University
China
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N2 O2'
_chemical_formula_sum            'C26 H22 N2 O2'
_chemical_formula_weight         394.45
_chemical_absolute_configuration unk
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.3085(14)
_cell_length_b                   9.9631(10)
_cell_length_c                   14.4518(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.217(11)
_cell_angle_gamma                90
_cell_volume                     2057.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1950
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17946
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.980
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_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    -69.00  29.00   1.00   10.00    --  -40.73  57.00   0.00   98
  2  ω   -117.00  -9.00   1.00   10.00    --  -40.73 -77.00-120.00  108
  3  ω   -112.00  -9.00   1.00   10.00    --  -40.73 -77.00   0.00  103
  4  ω    -41.00 -13.00   1.00   10.00    --  -40.73 -57.00  30.00   28
  5  ω    -41.00 -16.00   1.00   10.00    --  -40.73 -57.00  90.00   25
  6  ω     63.00  90.00   1.00   10.00    --   40.73-125.00-180.00   27
  7  ω     29.00  56.00   1.00   10.00    --   40.73  38.00 120.00   27
  8  ω     31.00  56.00   1.00   10.00    --   40.73  38.00  90.00   25
  9  ω     74.00 100.00   1.00   10.00    --  106.95  77.00   0.00   26
 10  ω     81.00 108.00   1.00   10.00    --  106.95  45.00  60.00   27
 11  ω    112.00 178.00   1.00   10.00    --  106.95  77.00  30.00   66
 12  ω     75.00 102.00   1.00   10.00    --  106.95  77.00  90.00   27
 13  ω     74.00 101.00   1.00   10.00    --  106.95  77.00 -30.00   27
 14  ω     94.00 161.00   1.00   10.00    --  106.95 125.00 150.00   67
 15  ω    117.00 174.00   1.00   10.00    --  106.95  77.00  60.00   57
 16  ω     74.00 100.00   1.00   10.00    --  106.95  77.00  30.00   26
 17  ω     74.00 100.00   1.00   10.00    --  106.95  77.00  60.00   26
 18  ω     78.00 105.00   1.00   10.00    --  106.95  61.00   0.00   27
 19  ω     78.00 104.00   1.00   10.00    --  106.95  61.00  30.00   26
 20  ω     57.00 115.00   1.00   10.00    --  106.95 -30.00   0.00   58
 21  ω     83.00 167.00   1.00   10.00    --  106.95  45.00 120.00   84
 22  ω     82.00 155.00   1.00   10.00    --  106.95  45.00   0.00   73
 23  ω     78.00 104.00   1.00   10.00    --  106.95  61.00  90.00   26
 24  ω     83.00 119.00   1.00   10.00    --  106.95  45.00  90.00   36
 25  ω     78.00 105.00   1.00   10.00    --  106.95  61.00 -30.00   27
 26  ω    123.00 176.00   1.00   10.00    --  106.95  61.00 -30.00   53
 27  ω     84.00 111.00   1.00   10.00    --  106.95  30.00  60.00   27
 28  ω     94.00 135.00   1.00   10.00    --  106.95 125.00-180.00   41
 29  ω     81.00 108.00   1.00   10.00    --  106.95  45.00  30.00   27
 30  ω     79.00 104.00   1.00   10.00    --  106.95  61.00  60.00   25
 31  ω    117.00 174.00   1.00   10.00    --  106.95  77.00   0.00   57
 32  ω     24.00  69.00   1.00   10.00    --  106.95 -94.00-180.00   45
 33  ω     44.00 120.00   1.00   10.00    --  106.95-125.00  30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607232000
_diffrn_orient_matrix_UB_12      -0.0415350000
_diffrn_orient_matrix_UB_13      0.0866341000
_diffrn_orient_matrix_UB_21      -0.0885552000
_diffrn_orient_matrix_UB_22      -0.0449854000
_diffrn_orient_matrix_UB_23      0.0475666000
_diffrn_orient_matrix_UB_31      0.0101768000
_diffrn_orient_matrix_UB_32      -0.1419757000
_diffrn_orient_matrix_UB_33      -0.0404711000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                5380
_reflns_number_total             7857
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 1355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1714P)²+3.4089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2908
_refine_ls_wR_factor_ref         0.3281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C27(H27A,H27B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.d X=CH2 refined with riding coordinates:
 C17(H17A,H17B), C01D(H01A,H01B)
;
_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
O1 O 0.4856(3) 0.3880(3) 0.5860(3) 0.0363(9) Uani 1 1 d . . . . .
O2 O 0.3674(3) 0.6530(4) 0.4650(3) 0.0407(10) Uani 1 1 d . . . . .
N1 N 0.5947(3) 0.5276(4) 0.5174(3) 0.0292(10) Uani 1 1 d . . . . .
N2 N 0.3534(3) 0.5414(4) 0.3264(3) 0.0345(11) Uani 1 1 d . . . . .
C1 C 0.6661(3) 0.5695(5) 0.5806(4) 0.0286(11) Uani 1 1 d . . . . .
C2 C 0.7228(3) 0.6793(5) 0.5577(4) 0.0350(13) Uani 1 1 d . . . . .
H2 H 0.714054 0.720736 0.498640 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7897(4) 0.7259(6) 0.6201(4) 0.0418(15) Uani 1 1 d . . . . .
H3 H 0.828032 0.798844 0.603257 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8036(4) 0.6702(6) 0.7071(4) 0.0413(14) Uani 1 1 d . . . . .
H4 H 0.849124 0.705690 0.750797 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7489(4) 0.5608(6) 0.7289(4) 0.0383(14) Uani 1 1 d . . . . .
H5 H 0.758999 0.519026 0.787717 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6808(4) 0.5118(5) 0.6677(4) 0.0356(13) Uani 1 1 d . . . . .
H6 H 0.643499 0.438004 0.684844 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5167(3) 0.4504(5) 0.5227(4) 0.0292(12) Uani 1 1 d . . . . .
C8 C 0.4820(3) 0.4830(5) 0.4241(4) 0.0285(12) Uani 1 1 d . . . . .
C9 C 0.5751(3) 0.5699(5) 0.4208(3) 0.0277(11) Uani 1 1 d . . . . .
H9 H 0.560742 0.668036 0.416630 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6466(3) 0.5300(4) 0.3540(4) 0.0263(11) Uani 1 1 d . . . . .
C11 C 0.7048(3) 0.4186(5) 0.3706(4) 0.0321(12) Uani 1 1 d . . . . .
H11 H 0.700847 0.368542 0.426142 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7674(4) 0.3815(5) 0.3070(4) 0.0354(13) Uani 1 1 d . . . . .
H12 H 0.807487 0.306992 0.319775 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7734(4) 0.4504(6) 0.2248(4) 0.0372(13) Uani 1 1 d . . . . .
H13 H 0.815752 0.421477 0.180623 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7165(4) 0.5635(5) 0.2067(4) 0.0370(13) Uani 1 1 d . . . . .
H14 H 0.720779 0.613315 0.151003 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6537(4) 0.6007(5) 0.2726(4) 0.0337(13) Uani 1 1 d . . . . .
H15 H 0.614665 0.676741 0.261061 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4660(3) 0.3778(5) 0.3504(4) 0.0314(12) Uani 1 1 d . . . . .
C17 C 0.5021(4) 0.2546(5) 0.3507(4) 0.0331(13) Uani 1 1 d . . . . .
H17A H 0.542471 0.225795 0.401276 0.040 Uiso 1 1 calc R U . . .
H17B H 0.487430 0.195462 0.300412 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4001(4) 0.4356(5) 0.2758(4) 0.0362(13) Uani 1 1 d . . . . .
H18A H 0.434530 0.473045 0.224204 0.043 Uiso 1 1 calc R U . . .
H18B H 0.354864 0.367506 0.251226 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3938(3) 0.5693(5) 0.4110(4) 0.0305(12) Uani 1 1 d . . . . .
C20 C 0.2831(4) 0.6280(5) 0.2794(4) 0.0406(15) Uani 1 1 d . . . . .
H20A H 0.313674 0.681608 0.231966 0.049 Uiso 1 1 calc R U . . .
H20B H 0.259109 0.691371 0.325218 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2015(4) 0.5537(5) 0.2333(4) 0.0358(13) Uani 1 1 d . . . . .
C22 C 0.1198(4) 0.5349(5) 0.2783(4) 0.0390(14) Uani 1 1 d . . . . .
H22 H 0.116433 0.566105 0.340164 0.047 Uiso 1 1 calc R U . . .
C23 C 0.0434(4) 0.4722(5) 0.2361(4) 0.0406(15) Uani 1 1 d . . . . .
H23 H -0.011464 0.458859 0.269003 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0464(4) 0.4280(5) 0.1441(5) 0.0440(15) Uani 1 1 d . . . . .
H24 H -0.006751 0.386868 0.113724 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1275(4) 0.4451(5) 0.0987(4) 0.0410(14) Uani 1 1 d . . . . .
H25 H 0.130518 0.414600 0.036687 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2044(4) 0.5061(5) 0.1423(4) 0.0405(15) Uani 1 1 d . . . . .
H26 H 0.260133 0.516057 0.110222 0.049 Uiso 1 1 calc R U . . .
O3 O 0.2559(3) 0.3586(4) 0.9056(3) 0.0394(10) Uani 1 1 d . . . . .
O4 O 0.1224(3) 0.6646(3) 0.8427(3) 0.0424(10) Uani 1 1 d . . . . .
N3 N 0.3351(3) 0.4518(4) 0.7875(3) 0.0346(11) Uani 1 1 d . . . . .
N4 N 0.0449(3) 0.4539(4) 0.8316(3) 0.0333(11) Uani 1 1 d . . . . .
C01D C 0.1728(4) 0.5044(6) 0.5941(4) 0.0395(14) Uani 1 1 d . . . . .
H01A H 0.208791 0.528909 0.543469 0.047 Uiso 1 1 calc R U . . .
H01B H 0.107456 0.489236 0.584540 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4287(3) 0.4409(5) 0.8294(4) 0.0390(14) Uani 1 1 d . . . . .
H27A H 0.470939 0.409588 0.781997 0.047 Uiso 1 1 calc R U . . .
H27B H 0.428936 0.372049 0.878837 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4673(4) 0.5721(5) 0.8712(4) 0.0352(13) Uani 1 1 d . . . . .
C29 C 0.4089(4) 0.6792(6) 0.8862(4) 0.0431(15) Uani 1 1 d . . . . .
H29 H 0.343253 0.671451 0.873741 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4488(4) 0.8012(6) 0.9208(4) 0.0463(16) Uani 1 1 d . . . . .
H30 H 0.409655 0.876401 0.930534 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5432(4) 0.8108(6) 0.9399(4) 0.0451(16) Uani 1 1 d . . . . .
H31 H 0.569729 0.892956 0.961962 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6003(4) 0.7004(6) 0.9272(4) 0.0452(16) Uani 1 1 d . . . . .
H32 H 0.665668 0.705661 0.942555 0.054 Uiso 1 1 calc R U . . .
C33 C 0.5609(4) 0.5821(6) 0.8918(4) 0.0387(14) Uani 1 1 d . . . . .
H33 H 0.600053 0.506993 0.881976 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3158(4) 0.5142(6) 0.6968(4) 0.0354(13) Uani 1 1 d . . . . .
H34A H 0.352371 0.470865 0.648962 0.042 Uiso 1 1 calc R U . . .
H34B H 0.330543 0.611275 0.698861 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2139(4) 0.4915(5) 0.6783(4) 0.0305(12) Uani 1 1 d . . . . .
C36 C 0.2580(3) 0.4120(5) 0.8295(4) 0.0345(13) Uani 1 1 d . . . . .
C37 C 0.1717(3) 0.4488(5) 0.7671(4) 0.0324(12) Uani 1 1 d . . . . .
C38 C 0.1127(4) 0.5477(5) 0.8184(4) 0.0360(13) Uani 1 1 d . . . . .
C39 C 0.0884(3) 0.3491(5) 0.7758(4) 0.0312(12) Uani 1 1 d . . . . .
H39 H 0.106741 0.268178 0.813527 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0353(3) 0.3131(5) 0.6874(4) 0.0334(13) Uani 1 1 d . . . . .
C41 C -0.0462(4) 0.3779(5) 0.6568(4) 0.0353(13) Uani 1 1 d . . . . .
H41 H -0.073414 0.441363 0.696336 0.042 Uiso 1 1 calc R U . . .
C42 C -0.0891(4) 0.3529(6) 0.5706(4) 0.0425(15) Uani 1 1 d . . . . .
H42 H -0.144295 0.399838 0.550369 0.051 Uiso 1 1 calc R U . . .
C43 C -0.0501(4) 0.2584(6) 0.5141(5) 0.0480(16) Uani 1 1 d . . . . .
H43 H -0.078693 0.241168 0.454351 0.058 Uiso 1 1 calc R U . . .
C44 C 0.0287(4) 0.1895(5) 0.5429(4) 0.0444(15) Uani 1 1 d . . . . .
H44 H 0.054369 0.124473 0.503444 0.053 Uiso 1 1 calc R U . . .
C45 C 0.0716(4) 0.2147(5) 0.6303(4) 0.0378(14) Uani 1 1 d . . . . .
H45 H 0.125467 0.165048 0.651014 0.045 Uiso 1 1 calc R U . . .
C46 C -0.0349(3) 0.4528(5) 0.8840(4) 0.0321(12) Uani 1 1 d . . . . .
C47 C -0.0641(4) 0.5705(5) 0.9257(4) 0.0348(13) Uani 1 1 d . . . . .
H47 H -0.030050 0.651508 0.919252 0.042 Uiso 1 1 calc R U . . .
C48 C -0.1428(4) 0.5687(5) 0.9763(4) 0.0357(13) Uani 1 1 d . . . . .
H48 H -0.162340 0.648125 1.005993 0.043 Uiso 1 1 calc R U . . .
C49 C -0.1943(4) 0.4496(6) 0.9841(4) 0.0389(14) Uani 1 1 d . . . . .
H49 H -0.251008 0.449776 1.015243 0.047 Uiso 1 1 calc R U . . .
C50 C -0.1625(4) 0.3339(6) 0.9470(4) 0.0403(15) Uani 1 1 d . . . . .
H50 H -0.194115 0.251963 0.957562 0.048 Uiso 1 1 calc R U . . .
C51 C -0.0846(4) 0.3333(5) 0.8938(4) 0.0357(13) Uani 1 1 d . . . . .
H51 H -0.065441 0.253268 0.864616 0.043 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 C7 1.212(6) . ?
O2 C19 1.217(6) . ?
N1 C1 1.396(6) . ?
N1 C7 1.361(6) . ?
N1 C9 1.470(6) . ?
N2 C18 1.465(7) . ?
N2 C19 1.351(7) . ?
N2 C20 1.464(7) . ?
C1 C2 1.412(7) . ?
C1 C6 1.389(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(7) . ?
C8 C9 1.591(6) . ?
C8 C16 1.502(7) . ?
C8 C19 1.530(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.500(7) . ?
C10 C11 1.400(6) . ?
C10 C15 1.380(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.332(7) . ?
C16 C18 1.506(7) . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(7) . ?
C21 C22 1.383(8) . ?
C21 C26 1.400(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
O3 C36 1.224(7) . ?
O4 C38 1.223(6) . ?
N3 C27 1.442(6) . ?
N3 C34 1.463(7) . ?
N3 C36 1.348(7) . ?
N4 C38 1.368(6) . ?
N4 C39 1.477(6) . ?
N4 C46 1.405(7) . ?
C01D H01A 0.9500 . ?
C01D H01B 0.9500 . ?
C01D C35 1.326(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.530(7) . ?
C28 C29 1.380(8) . ?
C28 C33 1.359(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.422(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.485(7) . ?
C35 C37 1.510(7) . ?
C36 C37 1.532(7) . ?
C37 C38 1.517(7) . ?
C37 C39 1.563(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.493(8) . ?
C40 C41 1.384(7) . ?
C40 C45 1.400(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(7) . ?
C46 C51 1.398(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.404(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(8) . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 129.1(4) . . ?
C7 N1 C1 134.8(4) . . ?
C7 N1 C9 95.8(4) . . ?
C19 N2 C18 114.5(4) . . ?
C19 N2 C20 123.2(4) . . ?
C20 N2 C18 120.9(4) . . ?
N1 C1 C2 119.1(5) . . ?
C6 C1 N1 122.5(4) . . ?
C6 C1 C2 118.3(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(5) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
O1 C7 N1 132.1(5) . . ?
O1 C7 C8 134.7(4) . . ?
N1 C7 C8 93.0(4) . . ?
C7 C8 C9 85.1(3) . . ?
C7 C8 C19 117.4(4) . . ?
C16 C8 C7 123.1(4) . . ?
C16 C8 C9 116.9(4) . . ?
C16 C8 C19 102.2(4) . . ?
C19 C8 C9 112.1(4) . . ?
N1 C9 C8 86.1(3) . . ?
N1 C9 H9 111.4 . . ?
N1 C9 C10 115.7(4) . . ?
C8 C9 H9 111.4 . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 111.4 . . ?
C11 C10 C9 121.4(4) . . ?
C15 C10 C9 119.9(4) . . ?
C15 C10 C11 118.6(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 H14 120.9 . . ?
C10 C15 C14 121.8(5) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C8 C16 C18 107.8(4) . . ?
C17 C16 C8 126.6(5) . . ?
C17 C16 C18 125.6(5) . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
N2 C18 C16 101.7(4) . . ?
N2 C18 H18A 111.4 . . ?
N2 C18 H18B 111.4 . . ?
C16 C18 H18A 111.4 . . ?
C16 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
O2 C19 N2 126.1(4) . . ?
O2 C19 C8 126.1(5) . . ?
N2 C19 C8 107.7(4) . . ?
N2 C20 H20A 108.7 . . ?
N2 C20 H20B 108.7 . . ?
N2 C20 C21 114.3(4) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 C26 117.8(5) . . ?
C26 C21 C20 121.3(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(5) . . ?
C25 C26 H26 119.5 . . ?
C27 N3 C34 122.2(4) . . ?
C36 N3 C27 123.5(5) . . ?
C36 N3 C34 114.2(4) . . ?
C38 N4 C39 94.7(4) . . ?
C38 N4 C46 133.2(4) . . ?
C46 N4 C39 131.9(4) . . ?
H01A C01D H01B 120.0 . . ?
C35 C01D H01A 120.0 . . ?
C35 C01D H01B 120.0 . . ?
N3 C27 H27A 108.7 . . ?
N3 C27 H27B 108.7 . . ?
N3 C27 C28 114.1(4) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C29 C28 C27 120.9(5) . . ?
C33 C28 C27 118.6(5) . . ?
C33 C28 C29 120.5(5) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(5) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.1(5) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N3 C34 H34A 111.1 . . ?
N3 C34 H34B 111.1 . . ?
N3 C34 C35 103.4(4) . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
C01D C35 C34 122.1(5) . . ?
C01D C35 C37 129.0(5) . . ?
C34 C35 C37 108.9(4) . . ?
O3 C36 N3 126.5(5) . . ?
O3 C36 C37 125.0(5) . . ?
N3 C36 C37 108.5(5) . . ?
C35 C37 C36 102.7(4) . . ?
C35 C37 C38 119.5(4) . . ?
C35 C37 C39 126.2(4) . . ?
C36 C37 C39 113.2(4) . . ?
C38 C37 C36 108.6(4) . . ?
C38 C37 C39 85.7(4) . . ?
O4 C38 N4 132.8(5) . . ?
O4 C38 C37 134.6(5) . . ?
N4 C38 C37 92.5(4) . . ?
N4 C39 C37 86.6(4) . . ?
N4 C39 H39 112.2 . . ?
N4 C39 C40 115.3(4) . . ?
C37 C39 H39 112.2 . . ?
C40 C39 C37 115.9(4) . . ?
C40 C39 H39 112.2 . . ?
C41 C40 C39 122.7(5) . . ?
C41 C40 C45 118.2(5) . . ?
C45 C40 C39 119.1(5) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.9(5) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(5) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(6) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.1(5) . . ?
C44 C45 H45 120.0 . . ?
C47 C46 N4 120.0(4) . . ?
C47 C46 C51 120.4(5) . . ?
C51 C46 N4 119.6(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.5(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(5) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 H51 120.6 . . ?
C50 C51 C46 118.8(5) . . ?
C50 C51 H51 120.6 . . ?

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 C7 C8 C9 176.3(6) . . . . ?
O1 C7 C8 C16 -64.6(8) . . . . ?
O1 C7 C8 C19 63.9(7) . . . . ?
N1 C1 C2 C3 176.8(5) . . . . ?
N1 C1 C6 C5 -176.8(5) . . . . ?
N1 C7 C8 C9 0.9(3) . . . . ?
N1 C7 C8 C16 120.0(5) . . . . ?
N1 C7 C8 C19 -111.5(4) . . . . ?
N1 C9 C10 C11 25.2(6) . . . . ?
N1 C9 C10 C15 -157.3(4) . . . . ?
N2 C20 C21 C22 95.0(6) . . . . ?
N2 C20 C21 C26 -87.6(7) . . . . ?
C1 N1 C7 O1 -3.0(9) . . . . ?
C1 N1 C7 C8 172.6(5) . . . . ?
C1 N1 C9 C8 -173.2(5) . . . . ?
C1 N1 C9 C10 66.9(6) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C3 C4 C5 C6 -2.3(9) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C7 N1 C1 C2 -162.5(5) . . . . ?
C7 N1 C1 C6 14.0(8) . . . . ?
C7 N1 C9 C8 0.9(4) . . . . ?
C7 N1 C9 C10 -119.0(4) . . . . ?
C7 C8 C9 N1 -0.8(3) . . . . ?
C7 C8 C9 C10 116.4(4) . . . . ?
C7 C8 C16 C17 -20.0(8) . . . . ?
C7 C8 C16 C18 159.2(4) . . . . ?
C7 C8 C19 O2 28.5(7) . . . . ?
C7 C8 C19 N2 -155.0(4) . . . . ?
C8 C9 C10 C11 -74.9(6) . . . . ?
C8 C9 C10 C15 102.6(5) . . . . ?
C8 C16 C18 N2 -22.5(5) . . . . ?
C9 N1 C1 C2 9.2(7) . . . . ?
C9 N1 C1 C6 -174.3(5) . . . . ?
C9 N1 C7 O1 -176.5(5) . . . . ?
C9 N1 C7 C8 -0.9(4) . . . . ?
C9 C8 C16 C17 82.5(7) . . . . ?
C9 C8 C16 C18 -98.4(5) . . . . ?
C9 C8 C19 O2 -67.6(7) . . . . ?
C9 C8 C19 N2 108.9(4) . . . . ?
C9 C10 C11 C12 177.8(4) . . . . ?
C9 C10 C15 C14 -177.2(5) . . . . ?
C10 C11 C12 C13 -1.5(8) . . . . ?
C11 C10 C15 C14 0.4(7) . . . . ?
C11 C12 C13 C14 2.1(8) . . . . ?
C12 C13 C14 C15 -1.5(8) . . . . ?
C13 C14 C15 C10 0.2(8) . . . . ?
C15 C10 C11 C12 0.2(7) . . . . ?
C16 C8 C9 N1 -125.6(4) . . . . ?
C16 C8 C9 C10 -8.4(6) . . . . ?
C16 C8 C19 O2 166.3(5) . . . . ?
C16 C8 C19 N2 -17.1(5) . . . . ?
C17 C16 C18 N2 156.7(5) . . . . ?
C18 N2 C19 O2 179.9(5) . . . . ?
C18 N2 C19 C8 3.3(6) . . . . ?
C18 N2 C20 C21 57.4(7) . . . . ?
C19 N2 C18 C16 11.9(6) . . . . ?
C19 N2 C20 C21 -137.0(5) . . . . ?
C19 C8 C9 N1 116.8(4) . . . . ?
C19 C8 C9 C10 -125.9(5) . . . . ?
C19 C8 C16 C17 -154.7(5) . . . . ?
C19 C8 C16 C18 24.5(5) . . . . ?
C20 N2 C18 C16 178.7(4) . . . . ?
C20 N2 C19 O2 13.5(8) . . . . ?
C20 N2 C19 C8 -163.1(4) . . . . ?
C20 C21 C22 C23 177.3(5) . . . . ?
C20 C21 C26 C25 -176.2(5) . . . . ?
C21 C22 C23 C24 -1.3(8) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
C22 C23 C24 C25 1.8(8) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C26 C21 C22 C23 -0.2(8) . . . . ?
O3 C36 C37 C35 -172.0(5) . . . . ?
O3 C36 C37 C38 60.5(6) . . . . ?
O3 C36 C37 C39 -32.9(7) . . . . ?
N3 C27 C28 C29 14.7(8) . . . . ?
N3 C27 C28 C33 -164.2(5) . . . . ?
N3 C34 C35 C01D -163.6(5) . . . . ?
N3 C34 C35 C37 14.2(5) . . . . ?
N3 C36 C37 C35 9.7(5) . . . . ?
N3 C36 C37 C38 -117.8(5) . . . . ?
N3 C36 C37 C39 148.8(4) . . . . ?
N4 C39 C40 C41 3.4(7) . . . . ?
N4 C39 C40 C45 179.9(4) . . . . ?
N4 C46 C47 C48 179.5(5) . . . . ?
N4 C46 C51 C50 179.1(5) . . . . ?
C01D C35 C37 C36 162.9(5) . . . . ?
C01D C35 C37 C38 -76.8(7) . . . . ?
C01D C35 C37 C39 31.1(8) . . . . ?
C27 N3 C34 C35 174.9(5) . . . . ?
C27 N3 C36 O3 -2.5(8) . . . . ?
C27 N3 C36 C37 175.8(5) . . . . ?
C27 C28 C29 C30 -176.8(5) . . . . ?
C27 C28 C33 C32 178.0(5) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C29 C28 C33 C32 -1.0(9) . . . . ?
C29 C30 C31 C32 -1.1(10) . . . . ?
C30 C31 C32 C33 2.2(10) . . . . ?
C31 C32 C33 C28 -1.2(9) . . . . ?
C33 C28 C29 C30 2.1(9) . . . . ?
C34 N3 C27 C28 76.4(7) . . . . ?
C34 N3 C36 O3 -179.3(5) . . . . ?
C34 N3 C36 C37 -1.1(6) . . . . ?
C34 C35 C37 C36 -14.7(5) . . . . ?
C34 C35 C37 C38 105.6(5) . . . . ?
C34 C35 C37 C39 -146.5(5) . . . . ?
C35 C37 C38 O4 -48.2(9) . . . . ?
C35 C37 C38 N4 134.6(5) . . . . ?
C35 C37 C39 N4 -128.4(5) . . . . ?
C35 C37 C39 C40 -11.8(7) . . . . ?
C36 N3 C27 C28 -100.2(6) . . . . ?
C36 N3 C34 C35 -8.2(6) . . . . ?
C36 C37 C38 O4 69.1(8) . . . . ?
C36 C37 C38 N4 -108.2(4) . . . . ?
C36 C37 C39 N4 103.9(4) . . . . ?
C36 C37 C39 C40 -139.5(5) . . . . ?
C37 C39 C40 C41 -95.7(6) . . . . ?
C37 C39 C40 C45 80.9(6) . . . . ?
C38 N4 C39 C37 5.0(4) . . . . ?
C38 N4 C39 C40 -112.2(5) . . . . ?
C38 N4 C46 C47 9.0(9) . . . . ?
C38 N4 C46 C51 -171.2(5) . . . . ?
C38 C37 C39 N4 -4.5(4) . . . . ?
C38 C37 C39 C40 112.1(5) . . . . ?
C39 N4 C38 O4 177.5(6) . . . . ?
C39 N4 C38 C37 -5.2(4) . . . . ?
C39 N4 C46 C47 -175.7(5) . . . . ?
C39 N4 C46 C51 4.1(8) . . . . ?
C39 C37 C38 O4 -177.8(7) . . . . ?
C39 C37 C38 N4 4.9(4) . . . . ?
C39 C40 C41 C42 173.2(5) . . . . ?
C39 C40 C45 C44 -173.1(5) . . . . ?
C40 C41 C42 C43 1.3(9) . . . . ?
C41 C40 C45 C44 3.6(8) . . . . ?
C41 C42 C43 C44 0.7(9) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C43 C44 C45 C40 -1.7(9) . . . . ?
C45 C40 C41 C42 -3.4(8) . . . . ?
C46 N4 C38 O4 -6.1(10) . . . . ?
C46 N4 C38 C37 171.3(5) . . . . ?
C46 N4 C39 C37 -171.5(5) . . . . ?
C46 N4 C39 C40 71.3(7) . . . . ?
C46 C47 C48 C49 -1.4(8) . . . . ?
C47 C46 C51 C50 -1.1(8) . . . . ?
C47 C48 C49 C50 4.6(8) . . . . ?
C48 C49 C50 C51 -6.1(9) . . . . ?
C49 C50 C51 C46 4.3(8) . . . . ?
C51 C46 C47 C48 -0.3(8) . . . . ?

_olex2_date_sample_data_collection 2023-09-04
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.475
_oxdiff_exptl_absorpt_empirical_full_min 0.236
