# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_chuyp_1011
_audit_block_doi                 10.5517/ccdc.csd.cc29c3b4
_database_code_depnum_ccdc_archive 'CCDC 2125835'
loop_
_audit_author_name
_audit_author_address
'Xin-Ping Hui'
;Lanzhou University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 N O4'
_chemical_formula_sum            'C20 H17 N O4'
_chemical_formula_weight         335.35
_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      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                   10.2921(7)
_cell_length_b                   5.9894(4)
_cell_length_c                   13.4049(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.129(6)
_cell_angle_gamma                90
_cell_volume                     819.94(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    292.97(10)
_cell_measurement_theta_max      69.8580
_cell_measurement_theta_min      9.6480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17637
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6045
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         4.329
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 153.00   2.00    2.00    --  108.00 111.00   0.00   26
  2  ω    110.00 172.00   2.00    2.00    --  108.00 109.00 108.00   31
  3  ω     79.00 131.00   2.00    2.00    --  108.00 -38.00 -60.00   26
  4  ω     98.00 128.00   2.00    2.00    --  108.00 -25.00-120.00   15
  5  ω    100.00 138.00   2.00    2.00    --  108.00 -77.00-180.00   19
  6  ω     76.00 114.00   2.00    2.00    --  108.00-111.00-180.00   19
  7  ω     43.00  79.00   2.00    2.00    --  108.00 -77.00-180.00   18
  8  ω     38.00  84.00   2.00    2.00    --  108.00 -25.00-120.00   23
  9  ω     82.00 158.00   2.00    2.00    --  108.00  25.00-150.00   38
 10  ω    105.00 171.00   2.00    2.00    --  108.00  63.00-120.00   33
 11  ω     79.00 111.00   2.00    2.00    --   54.00  57.00-150.00   16
 12  ω     56.00 130.00   2.00    2.00    --  108.00 -63.00 -30.00   37
 13  ω     78.00 104.00   2.00    2.00    --  108.00-111.00  90.00   13
 14  ω     95.00 135.00   2.00    2.00    --  108.00 -77.00 150.00   20
 15  ω     68.00 116.00   2.00    2.00    --  108.00-111.00 -30.00   24
 16  ω     37.00 141.00   2.00    2.00    --  108.00 -25.00  60.00   52
 17  ω     45.00  77.00   2.00    2.00    --  108.00-111.00 150.00   16
 18  ω     38.00  68.00   2.00    2.00    --  108.00 -77.00 150.00   15
 19  ω     24.00  72.00   2.00    2.00    --   54.00-125.00  60.00   24
 20  ω     -6.00  20.00   2.00    2.00    --    0.00 -77.00  60.00   13
 21  ω     41.00 123.00   2.00    2.00    --   54.00  57.00  30.00   41
 22  ω     -7.00 125.00   2.00    2.00    --   54.00   0.00-150.00   66
 23  ω     29.00 101.00   2.00    2.00    --   54.00-125.00-180.00   36
 24  ω    -10.00  20.00   2.00    2.00    --    0.00 -57.00 -90.00   15
 25  ω    -11.00  71.00   2.00    2.00    --   54.00 -38.00  30.00   41
 26  ω    -69.00 -31.00   2.00    2.00    --    0.00 -77.00  60.00   19
 27  ω    -67.00 -19.00   2.00    2.00    --    0.00 -57.00 -90.00   24
 28  ω     90.00 116.00   2.00    2.00    --  108.00-111.00 120.00   13
 29  ω    -44.00  72.00   2.00    2.00    --    0.00  19.00-150.00   58
 30  ω    -72.00  26.00   2.00    2.00    --    0.00 -38.00-180.00   49
 31  ω     24.00 124.00   2.00    2.00    --   54.00  77.00 120.00   50
 32  ω    -15.00  75.00   2.00    2.00    --   54.00 -57.00-180.00   45
 33  ω     24.00 124.00   2.00    2.00    --   54.00  77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1282935000
_diffrn_orient_matrix_UB_12      0.1245722000
_diffrn_orient_matrix_UB_13      0.0114379000
_diffrn_orient_matrix_UB_21      0.0601244000
_diffrn_orient_matrix_UB_22      0.2180537000
_diffrn_orient_matrix_UB_23      -0.0342826000
_diffrn_orient_matrix_UB_31      -0.0517180000
_diffrn_orient_matrix_UB_32      -0.0551112000
_diffrn_orient_matrix_UB_33      -0.1101049000
_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         0.805
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2756
_reflns_number_total             2896
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(16)
_refine_ls_extinction_coef       0.089(7)
_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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.035
_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)+(0.0905P)²+0.1005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.1243(2) 0.4663(4) 0.86668(16) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.0974(3) 0.2703(6) 0.54114(18) 0.0657(9) Uani 1 1 d . . . . .
O3 O 0.3113(3) 0.7539(5) 0.94317(19) 0.0609(7) Uani 1 1 d . U . . .
O4 O 0.3971(4) 0.9773(5) 0.8343(2) 0.0818(11) Uani 1 1 d . . . . .
N1 N 0.1225(3) 0.3767(5) 0.70416(19) 0.0420(6) Uani 1 1 d . . . . .
C1 C 0.0410(3) 0.2854(5) 0.8442(2) 0.0423(7) Uani 1 1 d . . . . .
C2 C -0.0329(4) 0.1824(7) 0.9088(3) 0.0533(9) Uani 1 1 d . . . . .
H2 H -0.031639 0.228085 0.975252 0.064 Uiso 1 1 calc R U . . .
C3 C -0.1098(4) 0.0056(7) 0.8692(3) 0.0614(10) Uani 1 1 d . . . . .
H3 H -0.162935 -0.068180 0.909816 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1093(4) -0.0639(7) 0.7704(3) 0.0601(10) Uani 1 1 d . . . . .
H4 H -0.160117 -0.185873 0.746902 0.072 Uiso 1 1 calc R U . . .
C5 C -0.0342(3) 0.0454(6) 0.7055(3) 0.0511(8) Uani 1 1 d . . . . .
H5 H -0.034645 0.001163 0.638991 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0404(3) 0.2217(6) 0.7451(2) 0.0410(7) Uani 1 1 d . . . . .
C7 C 0.1384(3) 0.4084(7) 0.6033(2) 0.0473(8) Uani 1 1 d . . . . .
C8 C 0.1992(4) 0.6256(7) 0.5825(2) 0.0520(9) Uani 1 1 d . . . . .
H8A H 0.130369 0.736760 0.571188 0.062 Uiso 1 1 calc R U . . .
H8B H 0.238337 0.611540 0.520572 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3048(3) 0.7131(6) 0.6653(2) 0.0443(8) Uani 1 1 d . . . . .
H9 H 0.313343 0.873872 0.654274 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2617(3) 0.6837(5) 0.7689(2) 0.0431(7) Uani 1 1 d . . . . .
C11 C 0.1752(3) 0.5218(5) 0.7805(2) 0.0397(7) Uani 1 1 d . . . . .
C12 C 0.4374(3) 0.6094(6) 0.6571(2) 0.0413(7) Uani 1 1 d . . . . .
C13 C 0.5246(4) 0.7199(7) 0.6035(3) 0.0510(8) Uani 1 1 d . . . . .
H13 H 0.501795 0.856493 0.573356 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6471(4) 0.6255(8) 0.5948(3) 0.0646(11) Uani 1 1 d . . . . .
H14 H 0.705681 0.700171 0.559065 0.077 Uiso 1 1 calc R U . . .
C15 C 0.6810(4) 0.4258(8) 0.6383(3) 0.0643(11) Uani 1 1 d . . . . .
H15 H 0.763386 0.365984 0.633409 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5945(4) 0.3117(8) 0.6894(3) 0.0651(11) Uani 1 1 d . . . . .
H16 H 0.617156 0.172994 0.717589 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4726(4) 0.4042(6) 0.6990(3) 0.0508(8) Uani 1 1 d . . . . .
H17 H 0.414221 0.326993 0.734052 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3277(4) 0.8227(6) 0.8502(3) 0.0522(8) Uani 1 1 d . . . . .
C19 C 0.3876(5) 0.8715(7) 1.0280(3) 0.0617(10) Uani 1 1 d . U . . .
H19A H 0.402699 0.772248 1.085442 0.074 Uiso 1 1 calc R U . . .
H19B H 0.472007 0.915169 1.009163 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3161(5) 1.0713(9) 1.0552(4) 0.0722(12) Uani 1 1 d . U . . .
H20A H 0.303325 1.171011 0.998795 0.108 Uiso 1 1 calc R U . . .
H20B H 0.365797 1.145339 1.110955 0.108 Uiso 1 1 calc R U . . .
H20C H 0.232542 1.027622 1.073684 0.108 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 C1 1.391(4) . ?
O1 C11 1.368(4) . ?
O2 C7 1.212(5) . ?
O3 C18 1.343(4) . ?
O3 C19 1.478(5) . ?
O4 C18 1.204(5) . ?
N1 C6 1.412(4) . ?
N1 C7 1.395(4) . ?
N1 C11 1.399(4) . ?
C1 C2 1.369(5) . ?
C1 C6 1.381(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(5) . ?
C7 C8 1.485(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.545(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.520(4) . ?
C9 C12 1.515(5) . ?
C10 C11 1.339(5) . ?
C10 C18 1.469(5) . ?
C12 C13 1.386(5) . ?
C12 C17 1.381(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(6) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.475(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C11 O1 C1 107.2(2) . . ?
C18 O3 C19 116.8(3) . . ?
C7 N1 C6 127.9(3) . . ?
C7 N1 C11 122.9(3) . . ?
C11 N1 C6 108.7(2) . . ?
C2 C1 O1 126.1(3) . . ?
C2 C1 C6 123.2(3) . . ?
C6 C1 O1 110.7(3) . . ?
C1 C2 H2 122.1 . . ?
C1 C2 C3 115.9(3) . . ?
C3 C2 H2 122.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 H5 121.7 . . ?
C1 C6 N1 105.1(3) . . ?
C5 C6 N1 133.5(3) . . ?
C5 C6 C1 121.3(3) . . ?
O2 C7 N1 120.0(3) . . ?
O2 C7 C8 126.0(3) . . ?
N1 C7 C8 113.9(3) . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 C9 115.9(3) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C8 C9 H9 107.1 . . ?
C10 C9 C8 111.0(3) . . ?
C10 C9 H9 107.1 . . ?
C12 C9 C8 111.6(3) . . ?
C12 C9 H9 107.1 . . ?
C12 C9 C10 112.7(3) . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 C18 125.3(3) . . ?
C18 C10 C9 116.9(3) . . ?
O1 C11 N1 108.2(3) . . ?
C10 C11 O1 127.2(3) . . ?
C10 C11 N1 124.6(3) . . ?
C13 C12 C9 119.3(3) . . ?
C17 C12 C9 121.9(3) . . ?
C17 C12 C13 118.8(3) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.7(4) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O3 C18 C10 114.5(3) . . ?
O4 C18 O3 123.0(4) . . ?
O4 C18 C10 122.3(3) . . ?
O3 C19 H19A 109.6 . . ?
O3 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 O3 110.1(4) . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C1 C2 C3 179.5(3) . . . . ?
O1 C1 C6 N1 -2.6(3) . . . . ?
O1 C1 C6 C5 179.6(3) . . . . ?
O2 C7 C8 C9 -148.7(3) . . . . ?
N1 C7 C8 C9 35.5(4) . . . . ?
C1 O1 C11 N1 0.6(3) . . . . ?
C1 O1 C11 C10 -178.6(3) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C1 C6 N1 176.6(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 N1 -176.7(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C6 N1 C7 O2 -13.8(5) . . . . ?
C6 N1 C7 C8 162.3(3) . . . . ?
C6 N1 C11 O1 -2.2(3) . . . . ?
C6 N1 C11 C10 177.0(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C7 N1 C6 C1 -168.8(3) . . . . ?
C7 N1 C6 C5 8.6(6) . . . . ?
C7 N1 C11 O1 170.0(3) . . . . ?
C7 N1 C11 C10 -10.7(5) . . . . ?
C7 C8 C9 C10 -43.7(4) . . . . ?
C7 C8 C9 C12 83.0(3) . . . . ?
C8 C9 C10 C11 25.4(4) . . . . ?
C8 C9 C10 C18 -159.9(3) . . . . ?
C8 C9 C12 C13 93.7(4) . . . . ?
C8 C9 C12 C17 -84.3(4) . . . . ?
C9 C10 C11 O1 179.6(3) . . . . ?
C9 C10 C11 N1 0.5(5) . . . . ?
C9 C10 C18 O3 -164.1(3) . . . . ?
C9 C10 C18 O4 11.6(6) . . . . ?
C9 C12 C13 C14 -179.6(3) . . . . ?
C9 C12 C17 C16 179.3(4) . . . . ?
C10 C9 C12 C13 -140.6(3) . . . . ?
C10 C9 C12 C17 41.4(4) . . . . ?
C11 O1 C1 C2 -177.9(3) . . . . ?
C11 O1 C1 C6 1.3(3) . . . . ?
C11 N1 C6 C1 2.9(3) . . . . ?
C11 N1 C6 C5 -179.7(4) . . . . ?
C11 N1 C7 O2 175.5(3) . . . . ?
C11 N1 C7 C8 -8.4(4) . . . . ?
C11 C10 C18 O3 10.1(5) . . . . ?
C11 C10 C18 O4 -174.2(4) . . . . ?
C12 C9 C10 C11 -100.6(4) . . . . ?
C12 C9 C10 C18 74.0(4) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C12 C17 C16 1.3(5) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C17 -1.7(6) . . . . ?
C15 C16 C17 C12 0.4(6) . . . . ?
C17 C12 C13 C14 -1.6(5) . . . . ?
C18 O3 C19 C20 86.6(5) . . . . ?
C18 C10 C11 O1 5.5(6) . . . . ?
C18 C10 C11 N1 -173.6(3) . . . . ?
C19 O3 C18 O4 -2.5(6) . . . . ?
C19 O3 C18 C10 173.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.255
_oxdiff_exptl_absorpt_empirical_full_min 0.376
