# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 
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data_mo_201105e_0m
_database_code_depnum_ccdc_archive 'CCDC 2077849'
loop_
_audit_author_name
_audit_author_address
'Taotao Chen'
;Wuhan University
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 N3 O2'
_chemical_formula_sum            'C33 H29 N3 O2'
_chemical_formula_weight         499.59
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.973(3)
_cell_length_b                   27.895(9)
_cell_length_c                   9.090(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.891(6)
_cell_angle_gamma                90
_cell_volume                     2563.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8865
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32234
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3111
_reflns_number_total             4384
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1067
_refine_ls_restrained_S_all      1.193
_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)+(0.1204P)²+3.8125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.2845
_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.a Ternary CH refined with riding coordinates: 
 C9(H9), C10(H10) 
2.b Secondary CH2 refined with riding coordinates: 
 C11(H11A,H11B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C16(H16), C17(H17), C18(H18), 
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), 
  C31(H31), C32(H32), C33(H33) 
2.d Idealised Me refined as rotating group: 
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C) 
;
_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
C1 C 0.2170(4) 0.51394(17) 0.2906(5) 0.0380(11) Uani 1 1 d . . . . .
C2 C 0.2891(5) 0.51966(18) 0.4546(6) 0.0442(12) Uani 1 1 d . . . . .
C3 C 0.3739(5) 0.4835(2) 0.5377(6) 0.0554(14) Uani 1 1 d . . . . .
H3 H 0.4248 0.4874 0.6486 0.067 Uiso 1 1 calc R . . . .
C4 C 0.3860(6) 0.4424(2) 0.4637(7) 0.0570(14) Uani 1 1 d . . . . .
H4 H 0.4436 0.4177 0.5234 0.068 Uiso 1 1 calc R . . . .
C5 C 0.3145(6) 0.4366(2) 0.3020(7) 0.0574(14) Uani 1 1 d . . . . .
H5 H 0.3233 0.4081 0.2498 0.069 Uiso 1 1 calc R . . . .
C6 C 0.2302(5) 0.47254(18) 0.2165(6) 0.0465(12) Uani 1 1 d . . . . .
H6 H 0.1808 0.4686 0.1052 0.056 Uiso 1 1 calc R . . . .
C7 C 0.3279(6) 0.5667(2) 0.6863(6) 0.0694(17) Uani 1 1 d . . . . .
H7A H 0.3010 0.5973 0.7171 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.4244 0.5658 0.7223 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.2985 0.5403 0.7359 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.1178(4) 0.55165(17) 0.2051(5) 0.0363(10) Uani 1 1 d . . . . .
C9 C 0.0747(4) 0.63202(17) 0.0849(5) 0.0391(11) Uani 1 1 d . . . . .
H9 H 0.0040 0.6322 0.1288 0.047 Uiso 1 1 calc R . . . .
C10 C 0.1573(5) 0.67751(17) 0.1404(6) 0.0410(11) Uani 1 1 d . . . . .
H10 H 0.0994 0.7054 0.0879 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2662(5) 0.67488(18) 0.0768(6) 0.0423(11) Uani 1 1 d . . . . .
H11A H 0.2278 0.6809 -0.0397 0.051 Uiso 1 1 calc R . . . .
H11B H 0.3323 0.7002 0.1278 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3339(4) 0.62680(17) 0.1086(5) 0.0372(10) Uani 1 1 d . . . . .
C13 C 0.0335(5) 0.59461(19) -0.1880(5) 0.0455(12) Uani 1 1 d . . . . .
H13 H 0.0938 0.5687 -0.1502 0.055 Uiso 1 1 calc R . . . .
C14 C 0.0097(4) 0.62824(17) -0.0938(5) 0.0388(11) Uani 1 1 d . . . . .
C15 C -0.0861(4) 0.66091(18) -0.1978(5) 0.0405(11) Uani 1 1 d . . . . .
C16 C -0.1509(5) 0.70079(19) -0.1748(6) 0.0504(13) Uani 1 1 d . . . . .
H16 H -0.1301 0.7132 -0.0706 0.060 Uiso 1 1 calc R . . . .
C17 C -0.2477(6) 0.7226(2) -0.3072(7) 0.0635(16) Uani 1 1 d . . . . .
H17 H -0.2952 0.7494 -0.2927 0.076 Uiso 1 1 calc R . . . .
C18 C -0.2747(7) 0.7052(2) -0.4599(7) 0.0679(17) Uani 1 1 d . . . . .
H18 H -0.3394 0.7210 -0.5486 0.081 Uiso 1 1 calc R . . . .
C19 C -0.2119(5) 0.6664(2) -0.4865(6) 0.0585(15) Uani 1 1 d . . . . .
H19 H -0.2320 0.6548 -0.5916 0.070 Uiso 1 1 calc R . . . .
C20 C -0.1167(5) 0.64386(19) -0.3546(5) 0.0457(12) Uani 1 1 d . . . . .
C21 C -0.0470(6) 0.5745(2) -0.4806(6) 0.0675(17) Uani 1 1 d . . . . .
H21A H 0.0057 0.5898 -0.5331 0.101 Uiso 1 1 calc GR . . . .
H21B H -0.1388 0.5714 -0.5569 0.101 Uiso 1 1 calc GR . . . .
H21C H -0.0108 0.5427 -0.4422 0.101 Uiso 1 1 calc GR . . . .
C22 C 0.2050(5) 0.68443(17) 0.3205(6) 0.0453(12) Uani 1 1 d . . . . .
C23 C 0.1132(5) 0.69257(19) 0.3853(6) 0.0521(13) Uani 1 1 d . . . . .
H23 H 0.0220 0.6940 0.3176 0.063 Uiso 1 1 calc R . . . .
C24 C 0.1519(7) 0.6988(2) 0.5489(7) 0.0632(16) Uani 1 1 d . . . . .
H24 H 0.0871 0.7039 0.5924 0.076 Uiso 1 1 calc R . . . .
C25 C 0.2830(7) 0.6975(2) 0.6474(7) 0.0644(16) Uani 1 1 d . . . . .
H25 H 0.3095 0.7024 0.7590 0.077 Uiso 1 1 calc R . . . .
C26 C 0.3755(7) 0.6891(2) 0.5846(7) 0.0683(17) Uani 1 1 d . . . . .
H26 H 0.4666 0.6878 0.6527 0.082 Uiso 1 1 calc R . . . .
C27 C 0.3362(6) 0.6825(2) 0.4201(6) 0.0562(14) Uani 1 1 d . . . . .
H27 H 0.4009 0.6766 0.3769 0.067 Uiso 1 1 calc R . . . .
C28 C 0.4608(4) 0.62065(17) 0.0928(5) 0.0379(11) Uani 1 1 d . . . . .
C29 C 0.5309(5) 0.6592(2) 0.0710(6) 0.0511(13) Uani 1 1 d . . . . .
H29 H 0.4968 0.6907 0.0673 0.061 Uiso 1 1 calc R . . . .
C30 C 0.6491(6) 0.6528(2) 0.0546(7) 0.0586(15) Uani 1 1 d . . . . .
H30 H 0.6938 0.6797 0.0354 0.070 Uiso 1 1 calc R . . . .
C31 C 0.7035(5) 0.6078(2) 0.0658(6) 0.0572(15) Uani 1 1 d . . . . .
H31 H 0.7878 0.6036 0.0611 0.069 Uiso 1 1 calc R . . . .
C32 C 0.6330(6) 0.5691(2) 0.0839(7) 0.0588(14) Uani 1 1 d . . . . .
H32 H 0.6679 0.5377 0.0878 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5135(5) 0.57491(19) 0.0964(6) 0.0496(13) Uani 1 1 d . . . . .
H33 H 0.4660 0.5476 0.1076 0.060 Uiso 1 1 calc R . . . .
N1 N 0.1617(3) 0.59102(13) 0.1527(4) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.2859(3) 0.58899(14) 0.1501(4) 0.0375(9) Uani 1 1 d . . . . .
N3 N -0.0428(4) 0.60378(16) -0.3461(5) 0.0515(11) Uani 1 1 d . . . . .
O1 O 0.2692(4) 0.56176(13) 0.5169(4) 0.0587(10) Uani 1 1 d . . . . .
O2 O 0.0026(3) 0.54827(13) 0.1888(4) 0.0513(9) Uani 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
C1 C2 1.398(6) . ?
C1 C6 1.373(7) . ?
C1 C8 1.496(6) . ?
C2 C3 1.381(7) . ?
C2 O1 1.358(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O1 1.425(6) . ?
C8 N1 1.358(6) . ?
C8 O2 1.217(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.526(7) . ?
C9 C14 1.503(6) . ?
C9 N1 1.464(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.518(6) . ?
C10 C22 1.524(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.506(7) . ?
C12 C28 1.465(6) . ?
C12 N2 1.299(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(7) . ?
C13 N3 1.377(6) . ?
C14 C15 1.434(6) . ?
C15 C16 1.379(7) . ?
C15 C20 1.414(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C20 N3 1.366(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 N3 1.455(6) . ?
C22 C23 1.369(7) . ?
C22 C27 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(7) . ?
C28 C33 1.396(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(7) . ?
C33 H33 0.9500 . ?
N1 N2 1.373(5) . ?

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
C2 C1 C8 118.0(4) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C8 122.0(4) . . ?
C3 C2 C1 118.8(5) . . ?
O1 C2 C1 115.3(4) . . ?
O1 C2 C3 125.9(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.7(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
N1 C8 C1 117.7(4) . . ?
O2 C8 C1 121.3(4) . . ?
O2 C8 N1 120.9(4) . . ?
C10 C9 H9 108.4 . . ?
C14 C9 H9 108.4 . . ?
C14 C9 C10 112.7(4) . . ?
N1 C9 H9 108.4 . . ?
N1 C9 C10 107.7(4) . . ?
N1 C9 C14 111.0(4) . . ?
C9 C10 H10 107.7 . . ?
C11 C10 C9 106.7(4) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C22 115.0(4) . . ?
C22 C10 C9 111.8(4) . . ?
C22 C10 H10 107.7 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.9(4) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C28 C12 C11 120.2(4) . . ?
N2 C12 C11 123.6(4) . . ?
N2 C12 C28 116.2(4) . . ?
C14 C13 H13 125.0 . . ?
C14 C13 N3 109.9(4) . . ?
N3 C13 H13 125.0 . . ?
C13 C14 C9 127.0(4) . . ?
C13 C14 C15 107.1(4) . . ?
C15 C14 C9 125.8(4) . . ?
C16 C15 C14 134.6(4) . . ?
C16 C15 C20 119.3(4) . . ?
C20 C15 C14 106.1(4) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.0(5) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 C15 121.3(5) . . ?
N3 C20 C15 108.4(4) . . ?
N3 C20 C19 130.2(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
C23 C22 C10 118.7(4) . . ?
C23 C22 C27 118.8(5) . . ?
C27 C22 C10 122.5(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.6(6) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C12 121.8(5) . . ?
C29 C28 C33 117.8(4) . . ?
C33 C28 C12 120.4(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C8 N1 C9 121.1(4) . . ?
C8 N1 N2 117.6(4) . . ?
N2 N1 C9 120.9(3) . . ?
C12 N2 N1 119.3(4) . . ?
C13 N3 C21 125.5(5) . . ?
C20 N3 C13 108.5(4) . . ?
C20 N3 C21 126.0(4) . . ?
C2 O1 C7 117.1(4) . . ?

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
C1 C2 C3 C4 -1.4(8) . . . . ?
C1 C2 O1 C7 172.5(5) . . . . ?
C1 C8 N1 C9 -172.7(4) . . . . ?
C1 C8 N1 N2 14.0(6) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
C2 C1 C8 N1 85.0(5) . . . . ?
C2 C1 C8 O2 -91.9(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C3 C2 O1 C7 -8.6(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C6 C1 C2 C3 1.0(7) . . . . ?
C6 C1 C2 O1 -180.0(4) . . . . ?
C6 C1 C8 N1 -100.9(5) . . . . ?
C6 C1 C8 O2 82.3(6) . . . . ?
C8 C1 C2 C3 175.3(4) . . . . ?
C8 C1 C2 O1 -5.7(6) . . . . ?
C8 C1 C6 C5 -174.4(5) . . . . ?
C8 N1 N2 C12 -176.5(4) . . . . ?
C9 C10 C11 C12 -47.6(5) . . . . ?
C9 C10 C22 C23 -65.3(6) . . . . ?
C9 C10 C22 C27 114.2(5) . . . . ?
C9 C14 C15 C16 -4.0(9) . . . . ?
C9 C14 C15 C20 178.7(4) . . . . ?
C9 N1 N2 C12 10.2(6) . . . . ?
C10 C9 C14 C13 115.2(5) . . . . ?
C10 C9 C14 C15 -62.3(6) . . . . ?
C10 C9 N1 C8 142.3(4) . . . . ?
C10 C9 N1 N2 -44.6(5) . . . . ?
C10 C11 C12 C28 -165.0(4) . . . . ?
C10 C11 C12 N2 15.2(6) . . . . ?
C10 C22 C23 C24 179.6(5) . . . . ?
C10 C22 C27 C26 179.9(5) . . . . ?
C11 C10 C22 C23 172.7(4) . . . . ?
C11 C10 C22 C27 -7.7(7) . . . . ?
C11 C12 C28 C29 9.3(6) . . . . ?
C11 C12 C28 C33 -169.5(4) . . . . ?
C11 C12 N2 N1 5.8(6) . . . . ?
C12 C28 C29 C30 -179.3(4) . . . . ?
C12 C28 C33 C32 -179.1(4) . . . . ?
C13 C14 C15 C16 178.1(5) . . . . ?
C13 C14 C15 C20 0.8(5) . . . . ?
C14 C9 C10 C11 -62.0(5) . . . . ?
C14 C9 C10 C22 171.4(4) . . . . ?
C14 C9 N1 C8 -93.8(5) . . . . ?
C14 C9 N1 N2 79.3(5) . . . . ?
C14 C13 N3 C20 0.1(6) . . . . ?
C14 C13 N3 C21 -177.9(5) . . . . ?
C14 C15 C16 C17 -175.5(5) . . . . ?
C14 C15 C20 C19 177.3(4) . . . . ?
C14 C15 C20 N3 -0.8(5) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C15 C20 N3 C13 0.4(5) . . . . ?
C15 C20 N3 C21 178.4(5) . . . . ?
C16 C15 C20 C19 -0.5(7) . . . . ?
C16 C15 C20 N3 -178.5(4) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C18 C19 C20 C15 -0.1(8) . . . . ?
C18 C19 C20 N3 177.5(6) . . . . ?
C19 C20 N3 C13 -177.4(5) . . . . ?
C19 C20 N3 C21 0.5(9) . . . . ?
C20 C15 C16 C17 1.6(7) . . . . ?
C22 C10 C11 C12 77.1(5) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C23 C22 C27 C26 -0.5(8) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C25 C26 C27 C22 0.2(9) . . . . ?
C27 C22 C23 C24 0.0(8) . . . . ?
C28 C12 N2 N1 -174.0(3) . . . . ?
C28 C29 C30 C31 -2.6(8) . . . . ?
C29 C28 C33 C32 2.1(7) . . . . ?
C29 C30 C31 C32 4.0(8) . . . . ?
C30 C31 C32 C33 -2.3(8) . . . . ?
C31 C32 C33 C28 -0.7(8) . . . . ?
C33 C28 C29 C30 -0.5(7) . . . . ?
N1 C9 C10 C11 60.7(4) . . . . ?
N1 C9 C10 C22 -65.8(5) . . . . ?
N1 C9 C14 C13 -5.7(7) . . . . ?
N1 C9 C14 C15 176.8(4) . . . . ?
N2 C12 C28 C29 -171.0(4) . . . . ?
N2 C12 C28 C33 10.3(6) . . . . ?
N3 C13 C14 C9 -178.4(4) . . . . ?
N3 C13 C14 C15 -0.6(5) . . . . ?
O1 C2 C3 C4 179.6(5) . . . . ?
O2 C8 N1 C9 4.2(6) . . . . ?
O2 C8 N1 N2 -169.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
