# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_20231124ml_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2312194'
loop_
_audit_author_name
_audit_author_address
'Jiang Zhao'
;Guizhou University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 N2 O2'
_chemical_formula_sum            'C33 H32 N2 O2'
_chemical_formula_weight         488.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4740(12)
_cell_length_b                   12.9605(10)
_cell_length_c                   14.8707(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.226(2)
_cell_angle_gamma                90
_cell_volume                     2617.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4629
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1565 before and 0.1144 after correction.
The Ratio of minimum to maximum transmission is 0.6208.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94513
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4593
_reflns_number_total             6436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²+3.1470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2791
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C011) \\sim Ueq, Uanis(C00Y) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00E), C00U(H00F,H00H), C00W(H00N,H00J), C00X(H00O,H00P), C00Y(H00U,
 H00W), C010(H01A,H01B)
3.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00D(H00D), C00I(H00I), C00V(H00V), C00T(H00T),
 C00G(H00G), C00B(H00B), C(H), C00Q(H00Q), C00M(H00M), C00S(H00S), C00R(H00R)
3.c Fitted hexagon refined as free rotating group:
 C006(C005,C00K,C00L,C00E,C00D), C00F(C00I,C00J,C00P,C00V,C00T), C00G(C00A,
 C009,C00B,C004,C008), C00Q(C00M,C007,C00H,C00S,C00R)
3.d Idealised Me refined as rotating group:
 C00Z(H00X,H00Y,HA), C011(H01C,H01D,H01E)
3.e Idealised tetrahedral OH refined as rotating group:
 O00C(H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.38966(17) 0.28609(18) 0.54645(17) 0.0441(5) Uani 1 1 d . . . . .
N2 N 0.25088(18) 0.54452(18) 0.23404(17) 0.0462(6) Uani 1 1 d . . . . .
C12 C 0.51059(10) 0.33948(12) 0.49088(10) 0.0353(5) Uani 1 1 d G . . . .
C11 C 0.48797(9) 0.27698(13) 0.55637(12) 0.0398(6) Uani 1 1 d G . . . .
C10 C 0.56081(12) 0.21676(13) 0.62033(12) 0.0478(7) Uani 1 1 d G . . . .
H00K H 0.545672 0.174937 0.664140 0.057 Uiso 1 1 calc R U . . .
C9 C 0.65627(11) 0.21903(14) 0.61881(12) 0.0460(6) Uani 1 1 d G . . . .
H00L H 0.705002 0.178736 0.661600 0.055 Uiso 1 1 calc R U . . .
C8 C 0.67889(9) 0.28153(13) 0.55332(12) 0.0393(6) Uani 1 1 d G . . . .
C13 C 0.60605(11) 0.34176(12) 0.48936(10) 0.0378(5) Uani 1 1 d G . . . .
H00D H 0.621185 0.383579 0.445550 0.045 Uiso 1 1 calc R U . . .
O2 O 1.07062(19) 0.2861(3) 0.5514(2) 0.0955(11) Uani 1 1 d . . . . .
H00C H 1.108872 0.261943 0.601377 0.143 Uiso 1 1 calc R U . . .
C6 C 0.78429(10) 0.28268(16) 0.55333(12) 0.0420(6) Uani 1 1 d G . . . .
C7 C 0.86160(12) 0.25544(15) 0.63580(10) 0.0424(6) Uani 1 1 d G . . . .
H00I H 0.849060 0.236995 0.690926 0.051 Uiso 1 1 calc R U . . .
C2 C 0.95767(11) 0.25576(17) 0.63589(12) 0.0487(7) Uani 1 1 d G . . . .
C3 C 0.97641(11) 0.2833(2) 0.55350(15) 0.0634(9) Uani 1 1 d G . . . .
C4 C 0.89910(15) 0.3106(2) 0.47103(13) 0.0743(11) Uani 1 1 d G . . . .
H00V H 0.911640 0.329007 0.415909 0.089 Uiso 1 1 calc R U . . .
C5 C 0.80303(12) 0.3102(2) 0.47095(11) 0.0628(9) Uani 1 1 d G . . . .
H00T H 0.751303 0.328472 0.415766 0.075 Uiso 1 1 calc R U . . .
C16 C 0.25059(10) 0.38381(13) 0.42917(11) 0.0412(6) Uani 1 1 d G . . . .
H00G H 0.203450 0.360658 0.453929 0.049 Uiso 1 1 calc R U . . .
C15 C 0.34814(11) 0.35314(12) 0.47119(10) 0.0392(6) Uani 1 1 d G . . . .
C14 C 0.41860(8) 0.38775(13) 0.43418(11) 0.0371(5) Uani 1 1 d G . . . .
C19 C 0.39150(10) 0.45302(13) 0.35514(11) 0.0404(6) Uani 1 1 d G . . . .
H00B H 0.438641 0.476169 0.330380 0.048 Uiso 1 1 calc R U . . .
C18 C 0.29395(11) 0.48369(12) 0.31312(10) 0.0402(6) Uani 1 1 d G . . . .
C17 C 0.22349(9) 0.44908(13) 0.35013(11) 0.0393(6) Uani 1 1 d G . . . .
C1 C 1.0371(2) 0.2229(3) 0.7221(3) 0.0595(8) Uani 1 1 d . . . . .
H H 1.020819 0.205097 0.775285 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3447(2) 0.2436(3) 0.6115(2) 0.0546(8) Uani 1 1 d . . . . .
H00A H 0.357998 0.170090 0.618329 0.066 Uiso 1 1 calc R U . . .
H00E H 0.273916 0.252572 0.583930 0.066 Uiso 1 1 calc R U . . .
C22 C -0.04145(10) 0.52830(17) 0.21359(16) 0.0619(9) Uani 1 1 d G . . . .
H00Q H -0.106013 0.522427 0.212056 0.074 Uiso 1 1 calc R U . . .
C21 C 0.03460(13) 0.48209(15) 0.28705(13) 0.0505(7) Uani 1 1 d G . . . .
H00M H 0.020909 0.445299 0.334664 0.061 Uiso 1 1 calc R U . . .
C20 C 0.13110(11) 0.49087(14) 0.28935(11) 0.0408(6) Uani 1 1 d G . . . .
C25 C 0.15156(11) 0.54586(15) 0.21819(13) 0.0463(6) Uani 1 1 d G . . . .
C24 C 0.07552(15) 0.59207(16) 0.14473(12) 0.0604(8) Uani 1 1 d G . . . .
H00S H 0.089204 0.628864 0.097122 0.072 Uiso 1 1 calc R U . . .
C23 C -0.02099(13) 0.58329(17) 0.14243(14) 0.0646(9) Uani 1 1 d G . . . .
H00R H -0.071865 0.614211 0.093283 0.078 Uiso 1 1 calc R U . . .
C26 C 0.3014(3) 0.5986(3) 0.1799(2) 0.0592(8) Uani 1 1 d . . . . .
H00F H 0.366520 0.618331 0.222417 0.071 Uiso 1 1 calc R U . . .
H00H H 0.265536 0.661154 0.153332 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3817(3) 0.2934(4) 0.7106(3) 0.0834(13) Uani 1 1 d . . . . .
H00N H 0.450631 0.275922 0.741230 0.100 Uiso 1 1 calc R U . . .
H00J H 0.346119 0.263249 0.748778 0.100 Uiso 1 1 calc R U . . .
C32 C 0.3712(4) 0.4128(5) 0.7126(3) 0.0962(16) Uani 1 1 d . . . . .
H00O H 0.410548 0.437991 0.775636 0.115 Uiso 1 1 calc R U . . .
H00P H 0.397134 0.443029 0.666565 0.115 Uiso 1 1 calc R U . . .
C27 C 0.3112(5) 0.5307(4) 0.0968(4) 0.1088(18) Uani 1 1 d . U . . .
H00U H 0.339583 0.464937 0.123576 0.131 Uiso 1 1 calc R U . . .
H00W H 0.245554 0.517090 0.051920 0.131 Uiso 1 1 calc R U . . .
C33 C 0.2682(4) 0.4477(4) 0.6902(4) 0.1006(15) Uani 1 1 d . . . . .
H00X H 0.230656 0.431388 0.624763 0.151 Uiso 1 1 calc R U . . .
H00Y H 0.267182 0.520869 0.699653 0.151 Uiso 1 1 calc R U . . .
HA H 0.239952 0.413294 0.731779 0.151 Uiso 1 1 calc R U . . .
C28 C 0.3680(5) 0.5717(6) 0.0451(4) 0.1165(19) Uani 1 1 d . . . . .
H01A H 0.437148 0.572739 0.084725 0.140 Uiso 1 1 calc R U . . .
H01B H 0.347326 0.641616 0.024654 0.140 Uiso 1 1 calc R U . . .
C29 C 0.3512(6) 0.5004(7) -0.0434(5) 0.162(3) Uani 1 1 d . U . . .
H01C H 0.284548 0.475843 -0.065787 0.243 Uiso 1 1 calc R U . . .
H01D H 0.395521 0.442733 -0.025533 0.243 Uiso 1 1 calc R U . . .
H01E H 0.363333 0.538583 -0.093554 0.243 Uiso 1 1 calc R U . . .
O1 O 1.12408(18) 0.2171(2) 0.7293(2) 0.0828(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
N1 C11 1.384(2) . ?
N1 C15 1.380(2) . ?
N1 C30 1.449(4) . ?
N2 C18 1.373(2) . ?
N2 C25 1.374(3) . ?
N2 C26 1.443(4) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C14 1.4487(16) . ?
C11 C10 1.3900 . ?
C10 H00K 0.9300 . ?
C10 C9 1.3900 . ?
C9 H00L 0.9300 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C8 C6 1.5255(17) . ?
C13 H00D 0.9300 . ?
O2 H00C 0.8200 . ?
O2 C3 1.375(3) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 H00I 0.9300 . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.459(3) . ?
C3 C4 1.3900 . ?
C4 H00V 0.9300 . ?
C4 C5 1.3900 . ?
C5 H00T 0.9300 . ?
C16 H00G 0.9300 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 C14 1.3900 . ?
C14 C19 1.3900 . ?
C19 H00B 0.9300 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C20 1.4362(17) . ?
C1 H 0.9300 . ?
C1 O1 1.228(4) . ?
C30 H00A 0.9700 . ?
C30 H00E 0.9700 . ?
C30 C31 1.526(6) . ?
C22 H00Q 0.9300 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C21 H00M 0.9300 . ?
C21 C20 1.3900 . ?
C20 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 H00S 0.9300 . ?
C24 C23 1.3900 . ?
C23 H00R 0.9300 . ?
C26 H00F 0.9700 . ?
C26 H00H 0.9700 . ?
C26 C27 1.563(6) . ?
C31 H00N 0.9700 . ?
C31 H00J 0.9700 . ?
C31 C32 1.557(8) . ?
C32 H00O 0.9700 . ?
C32 H00P 0.9700 . ?
C32 C33 1.481(7) . ?
C27 H00U 0.9700 . ?
C27 H00W 0.9700 . ?
C27 C28 1.409(8) . ?
C33 H00X 0.9600 . ?
C33 H00Y 0.9600 . ?
C33 HA 0.9600 . ?
C28 H01A 0.9700 . ?
C28 H01B 0.9700 . ?
C28 C29 1.558(9) . ?
C29 H01C 0.9600 . ?
C29 H01D 0.9600 . ?
C29 H01E 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 N1 C30 125.4(2) . . ?
C15 N1 C11 106.47(17) . . ?
C15 N1 C30 127.7(2) . . ?
C18 N2 C25 107.00(19) . . ?
C18 N2 C26 126.1(2) . . ?
C25 N2 C26 126.9(2) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C14 105.53(11) . . ?
C13 C12 C14 134.43(11) . . ?
N1 C11 C12 110.99(13) . . ?
N1 C11 C10 129.01(13) . . ?
C12 C11 C10 120.0 . . ?
C11 C10 H00K 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H00K 120.0 . . ?
C10 C9 H00L 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H00L 120.0 . . ?
C9 C8 C6 118.90(12) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C6 121.10(12) . . ?
C12 C13 H00D 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H00D 120.0 . . ?
C3 O2 H00C 109.5 . . ?
C7 C6 C8 119.84(12) . . ?
C7 C6 C5 120.0 . . ?
C5 C6 C8 120.15(12) . . ?
C6 C7 H00I 120.0 . . ?
C6 C7 C2 120.0 . . ?
C2 C7 H00I 120.0 . . ?
C7 C2 C1 119.00(19) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.96(19) . . ?
O2 C3 C2 121.61(19) . . ?
O2 C3 C4 118.38(19) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 H00V 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H00V 120.0 . . ?
C6 C5 H00T 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H00T 120.0 . . ?
C15 C16 H00G 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H00G 120.0 . . ?
N1 C15 C16 129.39(14) . . ?
N1 C15 C14 110.55(14) . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C12 106.42(11) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C12 133.54(11) . . ?
C14 C19 H00B 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H00B 120.0 . . ?
N2 C18 C19 129.71(15) . . ?
N2 C18 C17 110.26(15) . . ?
C19 C18 C17 120.0 . . ?
C16 C17 C20 133.69(13) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 106.27(13) . . ?
C2 C1 H 117.7 . . ?
O1 C1 C2 124.6(3) . . ?
O1 C1 H 117.7 . . ?
N1 C30 H00A 108.9 . . ?
N1 C30 H00E 108.9 . . ?
N1 C30 C31 113.3(3) . . ?
H00A C30 H00E 107.7 . . ?
C31 C30 H00A 108.9 . . ?
C31 C30 H00E 108.9 . . ?
C21 C22 H00Q 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H00Q 120.0 . . ?
C22 C21 H00M 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H00M 120.0 . . ?
C21 C20 C17 133.92(13) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 C17 105.98(13) . . ?
N2 C25 C20 110.40(15) . . ?
N2 C25 C24 129.60(15) . . ?
C24 C25 C20 120.0 . . ?
C25 C24 H00S 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H00S 120.0 . . ?
C22 C23 H00R 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H00R 120.0 . . ?
N2 C26 H00F 109.3 . . ?
N2 C26 H00H 109.3 . . ?
N2 C26 C27 111.7(3) . . ?
H00F C26 H00H 107.9 . . ?
C27 C26 H00F 109.3 . . ?
C27 C26 H00H 109.3 . . ?
C30 C31 H00N 108.3 . . ?
C30 C31 H00J 108.3 . . ?
C30 C31 C32 115.8(3) . . ?
H00N C31 H00J 107.4 . . ?
C32 C31 H00N 108.3 . . ?
C32 C31 H00J 108.3 . . ?
C31 C32 H00O 108.9 . . ?
C31 C32 H00P 108.9 . . ?
H00O C32 H00P 107.7 . . ?
C33 C32 C31 113.3(4) . . ?
C33 C32 H00O 108.9 . . ?
C33 C32 H00P 108.9 . . ?
C26 C27 H00U 108.1 . . ?
C26 C27 H00W 108.1 . . ?
H00U C27 H00W 107.3 . . ?
C28 C27 C26 116.7(5) . . ?
C28 C27 H00U 108.1 . . ?
C28 C27 H00W 108.1 . . ?
C32 C33 H00X 109.5 . . ?
C32 C33 H00Y 109.5 . . ?
C32 C33 HA 109.5 . . ?
H00X C33 H00Y 109.5 . . ?
H00X C33 HA 109.5 . . ?
H00Y C33 HA 109.5 . . ?
C27 C28 H01A 110.4 . . ?
C27 C28 H01B 110.4 . . ?
C27 C28 C29 106.7(6) . . ?
H01A C28 H01B 108.6 . . ?
C29 C28 H01A 110.4 . . ?
C29 C28 H01B 110.4 . . ?
C28 C29 H01C 109.5 . . ?
C28 C29 H01D 109.5 . . ?
C28 C29 H01E 109.5 . . ?
H01C C29 H01D 109.5 . . ?
H01C C29 H01E 109.5 . . ?
H01D C29 H01E 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
N1 C11 C10 C9 -179.7(2) . . . . ?
N1 C15 C14 C12 -0.48(17) . . . . ?
N1 C15 C14 C19 177.42(17) . . . . ?
N1 C30 C31 C32 55.5(4) . . . . ?
N2 C18 C17 C16 178.31(17) . . . . ?
N2 C18 C17 C20 0.42(17) . . . . ?
N2 C25 C24 C23 179.8(2) . . . . ?
N2 C26 C27 C28 -173.8(5) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C14 C19 C18 177.22(19) . . . . ?
C11 N1 C15 C16 176.27(14) . . . . ?
C11 N1 C15 C14 -0.8(2) . . . . ?
C11 N1 C30 C31 66.4(4) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C14 C15 1.59(13) . . . . ?
C11 C12 C14 C19 -175.90(13) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 C6 179.90(16) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C6 C7 -23.96(19) . . . . ?
C9 C8 C6 C5 155.63(13) . . . . ?
C8 C6 C7 C2 179.59(18) . . . . ?
C8 C6 C5 C4 -179.59(18) . . . . ?
C13 C12 C11 N1 179.78(18) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C14 C15 179.22(13) . . . . ?
C13 C12 C14 C19 1.7(3) . . . . ?
C13 C8 C6 C7 155.94(12) . . . . ?
C13 C8 C6 C5 -24.5(2) . . . . ?
O2 C3 C4 C5 -179.0(3) . . . . ?
C6 C8 C13 C12 -179.90(17) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 -177.6(2) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C2 C3 O2 179.0(3) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O1 177.7(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C1 O1 0.2(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C16 C15 C14 C12 -177.90(14) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C16 C17 C20 C21 0.3(3) . . . . ?
C16 C17 C20 C25 -176.02(13) . . . . ?
C15 N1 C11 C12 1.9(2) . . . . ?
C15 N1 C11 C10 -178.34(14) . . . . ?
C15 N1 C30 C31 -104.6(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 177.20(19) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C14 C12 C11 N1 -2.18(17) . . . . ?
C14 C12 C11 C10 178.04(15) . . . . ?
C14 C12 C13 C8 -177.4(2) . . . . ?
C14 C19 C18 N2 -177.9(2) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C18 C17 C20 -177.89(15) . . . . ?
C18 N2 C25 C20 3.1(2) . . . . ?
C18 N2 C25 C24 -176.66(15) . . . . ?
C18 N2 C26 C27 89.8(4) . . . . ?
C18 C17 C20 C21 177.81(14) . . . . ?
C18 C17 C20 C25 1.46(13) . . . . ?
C17 C16 C15 N1 -176.9(2) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C20 C25 N2 -2.85(18) . . . . ?
C17 C20 C25 C24 176.97(16) . . . . ?
C1 C2 C3 O2 -3.5(3) . . . . ?
C1 C2 C3 C4 177.5(2) . . . . ?
C30 N1 C11 C12 -170.7(2) . . . . ?
C30 N1 C11 C10 9.1(4) . . . . ?
C30 N1 C15 C16 -11.4(4) . . . . ?
C30 N1 C15 C14 171.5(3) . . . . ?
C30 C31 C32 C33 72.4(5) . . . . ?
C22 C21 C20 C17 -175.9(2) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C20 C25 N2 -179.82(19) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C25 N2 C18 C19 175.94(14) . . . . ?
C25 N2 C18 C17 -2.2(2) . . . . ?
C25 N2 C26 C27 -91.9(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C26 N2 C18 C19 -5.5(4) . . . . ?
C26 N2 C18 C17 176.4(2) . . . . ?
C26 N2 C25 C20 -175.4(3) . . . . ?
C26 N2 C25 C24 4.8(4) . . . . ?
C26 C27 C28 C29 -170.1(5) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
