# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_dy_2_3
_database_code_depnum_ccdc_archive 'CCDC 2143796'
loop_
_audit_author_name
_audit_author_address
a
;aa
China
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N3 O'
_chemical_formula_sum            'C27 H23 N3 O'
_chemical_formula_weight         405.48
_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 0.0033 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           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                   8.590(3)
_cell_length_b                   7.234(2)
_cell_length_c                   16.775(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.93(4)
_cell_angle_gamma                90
_cell_volume                     1011.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1166
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      23.6530
_cell_measurement_theta_min      2.9810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41259
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.1636
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4524
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  61.00   1.00    5.00    --  -11.27  77.00   0.00   98
  2  ω    -87.00  12.00   1.00    5.00    --  -11.27 -77.00 -90.00   99
;
_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      -0.0789995000
_diffrn_orient_matrix_UB_12      -0.0106550000
_diffrn_orient_matrix_UB_13      -0.0247100000
_diffrn_orient_matrix_UB_21      0.0312639000
_diffrn_orient_matrix_UB_22      -0.0336614000
_diffrn_orient_matrix_UB_23      -0.0327949000
_diffrn_orient_matrix_UB_31      -0.0025437000
_diffrn_orient_matrix_UB_32      -0.0914152000
_diffrn_orient_matrix_UB_33      0.0147238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.808
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                2022
_reflns_number_total             3242
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.011
_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)+(0.1181P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2599
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C)
;
_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 0.7540(4) 0.2435(5) 0.2139(2) 0.0372(9) Uani 1 1 d . . . . .
N1 N 0.4089(4) 0.2655(5) 0.3964(2) 0.0271(10) Uani 1 1 d . . . . .
N2 N 0.6900(4) 0.6896(5) 0.2836(2) 0.0309(11) Uani 1 1 d . . . . .
N3 N 0.3711(4) 0.6536(6) 0.0529(2) 0.0382(12) Uani 1 1 d . . . . .
C1 C 0.6658(5) 0.3376(6) 0.3960(3) 0.0276(12) Uani 1 1 d . . . . .
C2 C 0.8319(5) 0.3449(7) 0.4308(3) 0.0323(13) Uani 1 1 d . . . . .
H2 H 0.900454 0.403361 0.403527 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8903(5) 0.2640(7) 0.5058(3) 0.0367(15) Uani 1 1 d . . . . .
H3 H 1.000248 0.265738 0.528700 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7902(6) 0.1791(7) 0.5490(3) 0.0380(15) Uani 1 1 d . . . . .
H4 H 0.834359 0.126771 0.600102 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6287(5) 0.1716(7) 0.5175(3) 0.0300(13) Uani 1 1 d . . . . .
H5 H 0.561609 0.113908 0.545882 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5680(5) 0.2530(6) 0.4416(3) 0.0298(13) Uani 1 1 d . . . . .
C7 C 0.4074(5) 0.3637(6) 0.3257(3) 0.0255(12) Uani 1 1 d . . . . .
H7 H 0.315987 0.395494 0.285788 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5634(5) 0.4078(6) 0.3236(3) 0.0236(11) Uani 1 1 d . . . . .
C9 C 0.2708(5) 0.1959(8) 0.4202(3) 0.0433(15) Uani 1 1 d . . . . .
H9A H 0.272412 0.063233 0.419534 0.065 Uiso 1 1 calc R U . . .
H9B H 0.175430 0.239476 0.382387 0.065 Uiso 1 1 calc R U . . .
H9C H 0.271836 0.238368 0.474510 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6158(5) 0.5058(7) 0.2560(3) 0.0288(12) Uani 1 1 d . . . . .
C11 C 0.4919(5) 0.5334(7) 0.1759(3) 0.0288(12) Uani 1 1 d . . . . .
C12 C 0.4817(5) 0.6791(7) 0.1243(3) 0.0306(13) Uani 1 1 d . . . . .
H12 H 0.544065 0.785152 0.136611 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3806(5) 0.3981(7) 0.1301(3) 0.0307(13) Uani 1 1 d . . . . .
C14 C 0.3062(5) 0.4792(7) 0.0547(3) 0.0335(13) Uani 1 1 d . . . . .
C15 C 0.1906(6) 0.3914(9) -0.0058(3) 0.0447(16) Uani 1 1 d . . . . .
H15 H 0.145337 0.448485 -0.055623 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1465(6) 0.2163(8) 0.0117(3) 0.0439(16) Uani 1 1 d . . . . .
H16 H 0.067158 0.154102 -0.026372 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2193(6) 0.1307(8) 0.0859(3) 0.0459(16) Uani 1 1 d . . . . .
H17 H 0.187707 0.011500 0.095583 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3350(5) 0.2150(7) 0.1447(3) 0.0326(13) Uani 1 1 d . . . . .
H18 H 0.382906 0.153959 0.193185 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3366(6) 0.7711(9) -0.0193(3) 0.0455(16) Uani 1 1 d . . . . .
H19A H 0.362565 0.706496 -0.064389 0.068 Uiso 1 1 calc R U . . .
H19B H 0.399739 0.881803 -0.008059 0.068 Uiso 1 1 calc R U . . .
H19C H 0.224822 0.802706 -0.033149 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7581(5) 0.4093(7) 0.2311(3) 0.0332(14) Uani 1 1 d . . . . .
C21 C 0.8768(5) 0.5462(7) 0.2297(3) 0.0304(13) Uani 1 1 d . . . . .
C22 C 0.8312(5) 0.7095(7) 0.2619(3) 0.0288(13) Uani 1 1 d . . . . .
C23 C 0.9284(5) 0.8680(7) 0.2689(3) 0.0352(14) Uani 1 1 d . . . . .
H23 H 0.899762 0.977320 0.290910 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0644(5) 0.8559(8) 0.2427(3) 0.0439(15) Uani 1 1 d . . . . .
H24 H 1.130553 0.959127 0.247517 0.053 Uiso 1 1 calc R U . . .
C25 C 1.1108(5) 0.6930(8) 0.2081(3) 0.0436(16) Uani 1 1 d . . . . .
H25 H 1.204594 0.691738 0.189659 0.052 Uiso 1 1 calc R U . . .
C26 C 1.0196(5) 0.5389(7) 0.2016(3) 0.0297(12) Uani 1 1 d . . . . .
H26 H 1.049806 0.430834 0.179361 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6054(5) 0.8357(7) 0.3148(3) 0.0423(15) Uani 1 1 d . . . . .
H27A H 0.664070 0.869543 0.369069 0.063 Uiso 1 1 calc R U . . .
H27B H 0.500511 0.793073 0.316680 0.063 Uiso 1 1 calc R U . . .
H27C H 0.595575 0.941359 0.279285 0.063 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 C20 1.233(6) . ?
N1 C6 1.397(5) . ?
N1 C7 1.379(6) . ?
N1 C9 1.431(6) . ?
N2 C10 1.500(6) . ?
N2 C22 1.356(6) . ?
N2 C27 1.449(6) . ?
N3 C12 1.350(6) . ?
N3 C14 1.382(7) . ?
N3 C19 1.450(7) . ?
C1 C2 1.406(6) . ?
C1 C6 1.406(7) . ?
C1 C8 1.411(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(6) . ?
C8 C10 1.495(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.512(6) . ?
C10 C20 1.549(7) . ?
C11 C12 1.354(7) . ?
C11 C13 1.452(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(7) . ?
C13 C18 1.419(7) . ?
C14 C15 1.390(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.426(7) . ?
C21 C22 1.394(7) . ?
C21 C26 1.416(7) . ?
C22 C23 1.407(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.413(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 C9 126.5(4) . . ?
C7 N1 C6 107.7(4) . . ?
C7 N1 C9 125.7(4) . . ?
C22 N2 C10 110.6(4) . . ?
C22 N2 C27 125.3(4) . . ?
C27 N2 C10 123.1(4) . . ?
C12 N3 C14 107.9(4) . . ?
C12 N3 C19 128.2(4) . . ?
C14 N3 C19 123.4(4) . . ?
C2 C1 C8 134.7(5) . . ?
C6 C1 C2 118.0(4) . . ?
C6 C1 C8 107.1(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(4) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(5) . . ?
C6 C5 H5 121.2 . . ?
N1 C6 C1 108.2(4) . . ?
C5 C6 N1 128.9(4) . . ?
C5 C6 C1 122.9(4) . . ?
N1 C7 H7 125.3 . . ?
N1 C7 C8 109.4(3) . . ?
C8 C7 H7 125.3 . . ?
C1 C8 C10 125.7(4) . . ?
C7 C8 C1 107.5(4) . . ?
C7 C8 C10 126.7(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 108.3(4) . . ?
N2 C10 C20 100.3(3) . . ?
C8 C10 N2 111.6(4) . . ?
C8 C10 C11 117.4(4) . . ?
C8 C10 C20 113.1(4) . . ?
C11 C10 C20 104.7(4) . . ?
C12 C11 C10 126.4(4) . . ?
C12 C11 C13 104.7(4) . . ?
C13 C11 C10 127.9(4) . . ?
N3 C12 C11 112.6(4) . . ?
N3 C12 H12 123.7 . . ?
C11 C12 H12 123.7 . . ?
C14 C13 C11 107.2(4) . . ?
C14 C13 C18 117.5(4) . . ?
C18 C13 C11 135.3(4) . . ?
N3 C14 C13 107.6(4) . . ?
N3 C14 C15 128.5(5) . . ?
C15 C14 C13 123.9(5) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.8(5) . . ?
C16 C15 H15 121.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(5) . . ?
C18 C17 H17 118.7 . . ?
C13 C18 H18 120.8 . . ?
C17 C18 C13 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C10 121.4(4) . . ?
O1 C20 C21 130.7(5) . . ?
C21 C20 C10 107.8(4) . . ?
C22 C21 C20 108.2(4) . . ?
C22 C21 C26 120.5(4) . . ?
C26 C21 C20 131.3(5) . . ?
N2 C22 C21 111.6(4) . . ?
N2 C22 C23 128.0(5) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 C22 117.6(5) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(5) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.8 . . ?
C25 C26 C21 118.3(5) . . ?
C25 C26 H26 120.8 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C20 C21 C22 -174.6(5) . . . . ?
O1 C20 C21 C26 6.1(9) . . . . ?
N1 C7 C8 C1 -1.0(5) . . . . ?
N1 C7 C8 C10 177.0(4) . . . . ?
N2 C10 C11 C12 19.1(7) . . . . ?
N2 C10 C11 C13 -174.3(4) . . . . ?
N2 C10 C20 O1 170.8(4) . . . . ?
N2 C10 C20 C21 -11.6(5) . . . . ?
N2 C22 C23 C24 -179.6(5) . . . . ?
N3 C14 C15 C16 -180.0(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C1 C8 C10 N2 -67.2(6) . . . . ?
C1 C8 C10 C11 167.0(4) . . . . ?
C1 C8 C10 C20 45.0(6) . . . . ?
C2 C1 C6 N1 178.6(4) . . . . ?
C2 C1 C6 C5 -2.4(7) . . . . ?
C2 C1 C8 C7 -176.3(5) . . . . ?
C2 C1 C8 C10 5.7(9) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 N1 -179.6(5) . . . . ?
C4 C5 C6 C1 1.6(7) . . . . ?
C6 N1 C7 C8 2.3(5) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
C6 C1 C8 C7 -0.7(5) . . . . ?
C6 C1 C8 C10 -178.7(4) . . . . ?
C7 N1 C6 C1 -2.7(5) . . . . ?
C7 N1 C6 C5 178.3(5) . . . . ?
C7 C8 C10 N2 115.2(5) . . . . ?
C7 C8 C10 C11 -10.6(7) . . . . ?
C7 C8 C10 C20 -132.6(5) . . . . ?
C8 C1 C2 C3 177.5(5) . . . . ?
C8 C1 C6 N1 2.1(5) . . . . ?
C8 C1 C6 C5 -178.8(4) . . . . ?
C8 C10 C11 C12 146.6(5) . . . . ?
C8 C10 C11 C13 -46.8(7) . . . . ?
C8 C10 C20 O1 51.9(6) . . . . ?
C8 C10 C20 C21 -130.5(4) . . . . ?
C9 N1 C6 C1 179.6(4) . . . . ?
C9 N1 C6 C5 0.6(8) . . . . ?
C9 N1 C7 C8 -180.0(4) . . . . ?
C10 N2 C22 C21 -7.5(5) . . . . ?
C10 N2 C22 C23 172.8(4) . . . . ?
C10 C11 C12 N3 172.1(4) . . . . ?
C10 C11 C13 C14 -171.6(5) . . . . ?
C10 C11 C13 C18 8.4(9) . . . . ?
C10 C20 C21 C22 8.1(5) . . . . ?
C10 C20 C21 C26 -171.1(5) . . . . ?
C11 C10 C20 O1 -77.0(5) . . . . ?
C11 C10 C20 C21 100.6(4) . . . . ?
C11 C13 C14 N3 1.6(5) . . . . ?
C11 C13 C14 C15 -179.5(5) . . . . ?
C11 C13 C18 C17 178.3(5) . . . . ?
C12 N3 C14 C13 0.2(5) . . . . ?
C12 N3 C14 C15 -178.6(5) . . . . ?
C12 C11 C13 C14 -2.7(5) . . . . ?
C12 C11 C13 C18 177.3(5) . . . . ?
C13 C11 C12 N3 3.0(6) . . . . ?
C13 C14 C15 C16 1.4(8) . . . . ?
C14 N3 C12 C11 -2.1(6) . . . . ?
C14 C13 C18 C17 -1.7(7) . . . . ?
C14 C15 C16 C17 -2.0(8) . . . . ?
C15 C16 C17 C18 0.8(9) . . . . ?
C16 C17 C18 C13 1.1(8) . . . . ?
C18 C13 C14 N3 -178.5(4) . . . . ?
C18 C13 C14 C15 0.4(8) . . . . ?
C19 N3 C12 C11 -174.2(5) . . . . ?
C19 N3 C14 C13 172.8(5) . . . . ?
C19 N3 C14 C15 -6.0(8) . . . . ?
C20 C10 C11 C12 -87.2(6) . . . . ?
C20 C10 C11 C13 79.5(6) . . . . ?
C20 C21 C22 N2 -0.6(5) . . . . ?
C20 C21 C22 C23 179.1(4) . . . . ?
C20 C21 C26 C25 -179.9(5) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 N2 C10 C8 131.5(4) . . . . ?
C22 N2 C10 C11 -97.8(4) . . . . ?
C22 N2 C10 C20 11.5(5) . . . . ?
C22 C21 C26 C25 0.9(7) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 -1.4(8) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C26 C21 C22 N2 178.7(4) . . . . ?
C26 C21 C22 C23 -1.6(7) . . . . ?
C27 N2 C10 C8 -59.3(5) . . . . ?
C27 N2 C10 C11 71.4(6) . . . . ?
C27 N2 C10 C20 -179.3(4) . . . . ?
C27 N2 C22 C21 -176.4(4) . . . . ?
C27 N2 C22 C23 3.9(7) . . . . ?

_olex2_date_sample_data_collection 2021-06-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.242
_oxdiff_exptl_absorpt_empirical_full_min 0.535
