# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_20241123_cl
_database_code_depnum_ccdc_archive 'CCDC 2405048'
loop_
_audit_author_name
_audit_author_address
'Lan Chan'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H40 N4 O'
_chemical_formula_sum            'C42 H40 N4 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         616.78
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_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                   11.1282(5)
_cell_length_b                   12.1439(6)
_cell_length_c                   25.4255(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3436.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      3.4766
_cell_measurement_theta_max      68.1956
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_T_max  0.7531

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             0.06
_diffrn_source_current           1.1
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            33093
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         68.38
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             6312
_reflns_number_gt                5715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0937
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         6312
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.2476P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00171(19)
_refine_ls_abs_structure_details 
;

Flack x determined using 2296 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(15)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.37153(13) 0.51300(13) 0.43554(5) 0.0336(3) Uani d . . . 1 . .
C C1 0.7715(2) 0.6010(2) 0.64704(9) 0.0408(5) Uani d . . . 1 . .
N N1 0.46637(18) 0.72504(16) 0.46744(7) 0.0380(4) Uani d . . . 1 . .
N N2 0.4467(2) 0.79639(16) 0.50513(8) 0.0412(4) Uani d . . . 1 . .
C C2 0.6947(3) 0.6087(2) 0.68967(10) 0.0492(6) Uani d . . . 1 . .
H H2 0.615143 0.63537 0.684928 0.059 Uiso calc U . R 1 . .
N N3 0.49726(18) 0.75651(15) 0.54947(7) 0.0381(4) Uani d . . . 1 . .
C C3 0.7336(3) 0.5774(3) 0.73944(10) 0.0556(7) Uani d . . . 1 . .
H H3 0.680326 0.582312 0.768546 0.067 Uiso calc U . R 1 . .
C C6 0.8868(2) 0.5613(2) 0.65456(11) 0.0488(6) Uani d . . . 1 . .
H H6 0.939826 0.554672 0.625455 0.059 Uiso calc U . R 1 . .
C C5 0.9254(3) 0.5312(3) 0.70463(12) 0.0582(7) Uani d . . . 1 . .
H H5 1.004919 0.504729 0.709614 0.07 Uiso calc U . R 1 . .
N N4 0.60791(18) 0.60052(16) 0.58106(7) 0.0372(4) Uani d . . . 1 . .
C C4 0.8490(3) 0.5395(3) 0.74673(11) 0.0590(8) Uani d . . . 1 . .
H H4 0.875658 0.519059 0.780863 0.071 Uiso calc U . R 1 . .
C C7 0.7319(2) 0.6366(2) 0.59243(10) 0.0455(6) Uani d . . . 1 . .
H H7A 0.736556 0.717822 0.58974 0.055 Uiso calc U . R 1 . .
H H7AB 0.787111 0.604848 0.565931 0.055 Uiso calc U . R 1 . .
C C8 0.3839(3) 0.4800(2) 0.61835(11) 0.0531(6) Uani d . . . 1 . .
H H8 0.364099 0.538941 0.595364 0.064 Uiso calc U . R 1 . .
C C9 0.2967(3) 0.4373(3) 0.65123(14) 0.0624(8) Uani d . . . 1 . .
H H9 0.2181 0.467805 0.650934 0.075 Uiso calc U . R 1 . .
C C10 0.3226(3) 0.3514(2) 0.68424(10) 0.0538(7) Uani d . . . 1 . .
H H10 0.261694 0.320223 0.705779 0.065 Uiso calc U . R 1 . .
C C11 0.4379(3) 0.3108(3) 0.68580(11) 0.0613(8) Uani d . . . 1 . .
H H11 0.45744 0.252958 0.709454 0.074 Uiso calc U . R 1 . .
C C13 0.4995(2) 0.43833(17) 0.61838(8) 0.0356(5) Uani d . . . 1 . .
C C12 0.5260(3) 0.3539(2) 0.65302(11) 0.0522(6) Uani d . . . 1 . .
H H12 0.605258 0.325027 0.654402 0.063 Uiso calc U . R 1 . .
C C18 0.1865(3) 0.7261(3) 0.69600(13) 0.0649(8) Uani d . . . 1 . .
H H18 0.120269 0.707599 0.717865 0.078 Uiso calc U . R 1 . .
C C17 0.1754(3) 0.7223(2) 0.64210(12) 0.0554(7) Uani d . . . 1 . .
H H17 0.100921 0.701225 0.62682 0.066 Uiso calc U . R 1 . .
C C16 0.2715(3) 0.7488(2) 0.60991(10) 0.0473(6) Uani d . . . 1 . .
H H16 0.263104 0.744612 0.572782 0.057 Uiso calc U . R 1 . .
C C15 0.3807(2) 0.78173(19) 0.63181(9) 0.0420(5) Uani d . . . 1 . .
C C14 0.5932(2) 0.47980(19) 0.58027(9) 0.0393(5) Uani d . . . 1 . .
H H14A 0.671282 0.445054 0.588805 0.047 Uiso calc U . R 1 . .
H H14B 0.570637 0.456621 0.544268 0.047 Uiso calc U . R 1 . .
C C19 0.2952(3) 0.7572(3) 0.71807(12) 0.0692(9) Uani d . . . 1 . .
H H19 0.304056 0.758742 0.75522 0.083 Uiso calc U . R 1 . .
C C20 0.3906(3) 0.7858(3) 0.68619(11) 0.0551(7) Uani d . . . 1 . .
H H20 0.464123 0.808675 0.701706 0.066 Uiso calc U . R 1 . .
C C21 0.4849(3) 0.8177(2) 0.59840(9) 0.0452(6) Uani d . . . 1 . .
H H21A 0.475301 0.896801 0.59 0.054 Uiso calc U . R 1 . .
H H21B 0.559802 0.809436 0.619015 0.054 Uiso calc U . R 1 . .
C C22 0.5521(2) 0.65834(18) 0.54011(8) 0.0350(5) Uani d . . . 1 . .
C C23 0.5322(2) 0.63914(18) 0.48727(8) 0.0334(4) Uani d . . . 1 . .
C C24 0.5727(2) 0.54703(18) 0.45398(8) 0.0336(4) Uani d . . . 1 . .
C C25 0.6944(2) 0.5208(2) 0.45021(9) 0.0404(5) Uani d . . . 1 . .
H H25 0.751824 0.562097 0.469549 0.048 Uiso calc U . R 1 . .
C C26 0.7320(2) 0.4345(2) 0.41833(9) 0.0452(6) Uani d . . . 1 . .
H H26 0.815111 0.418026 0.415313 0.054 Uiso calc U . R 1 . .
C C27 0.6492(2) 0.3733(2) 0.39124(9) 0.0428(5) Uani d . . . 1 . .
H H27 0.676132 0.314764 0.369459 0.051 Uiso calc U . R 1 . .
C C28 0.5252(2) 0.39506(18) 0.39488(8) 0.0366(5) Uani d . . . 1 . .
C C29 0.48871(19) 0.48436(18) 0.42604(8) 0.0327(4) Uani d . . . 1 . .
C C30 0.4456(2) 0.3211(2) 0.36773(9) 0.0435(6) Uani d . . . 1 . .
C C31 0.3917(3) 0.2526(2) 0.34458(12) 0.0588(7) Uani d . . . 1 . .
H H31 0.348386 0.197598 0.325982 0.071 Uiso calc U . R 1 . .
C C32 0.27997(19) 0.49137(18) 0.39941(8) 0.0332(4) Uani d . . . 1 . .
C C33 0.2869(2) 0.53852(19) 0.34954(9) 0.0397(5) Uani d . . . 1 . .
C C34 0.1948(3) 0.5159(2) 0.31451(9) 0.0499(6) Uani d . . . 1 . .
H H34 0.197835 0.545235 0.279904 0.06 Uiso calc U . R 1 . .
C C35 0.0995(3) 0.4516(2) 0.32928(11) 0.0537(7) Uani d . . . 1 . .
H H35 0.038798 0.434192 0.304384 0.064 Uiso calc U . R 1 . .
C C36 0.0909(2) 0.4118(2) 0.38028(10) 0.0469(6) Uani d . . . 1 . .
H H36 0.022081 0.370305 0.390145 0.056 Uiso calc U . R 1 . .
C C37 0.1807(2) 0.43107(19) 0.41743(9) 0.0365(5) Uani d . . . 1 . .
C C38 0.3900(3) 0.6128(2) 0.33407(10) 0.0484(6) Uani d . . . 1 . .
H H38A 0.459154 0.567751 0.3237 0.073 Uiso calc U . R 1 . .
H H38B 0.412173 0.659335 0.364017 0.073 Uiso calc U . R 1 . .
H H38C 0.365539 0.659333 0.304476 0.073 Uiso calc U . R 1 . .
C C39 0.1702(2) 0.3918(2) 0.47480(10) 0.0422(5) Uani d . . . 1 . .
C C40 0.0523(3) 0.3280(3) 0.48376(14) 0.0651(8) Uani d . . . 1 . .
H H40A -0.016253 0.376492 0.476691 0.098 Uiso calc U . R 1 . .
H H40B 0.048747 0.302411 0.520285 0.098 Uiso calc U . R 1 . .
H H40C 0.049256 0.264501 0.460004 0.098 Uiso calc U . R 1 . .
C C41 0.1680(2) 0.4924(2) 0.51142(9) 0.0496(6) Uani d . . . 1 . .
H H41A 0.241727 0.535332 0.506538 0.074 Uiso calc U . R 1 . .
H H41B 0.162727 0.467699 0.548043 0.074 Uiso calc U . R 1 . .
H H41C 0.098178 0.538325 0.503036 0.074 Uiso calc U . R 1 . .
C C42 0.2739(3) 0.3145(2) 0.48960(11) 0.0515(6) Uani d . . . 1 . .
H H42A 0.274045 0.250802 0.465915 0.077 Uiso calc U . R 1 . .
H H42B 0.263472 0.28927 0.525937 0.077 Uiso calc U . R 1 . .
H H42C 0.350331 0.353943 0.486411 0.077 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C29 . 1.371(3) ?
O1 C32 . 1.397(3) ?
C1 C2 . 1.384(4) ?
C1 C6 . 1.384(4) ?
C1 C7 . 1.519(3) ?
N1 N2 . 1.310(3) ?
N1 C23 . 1.371(3) ?
N2 N3 . 1.350(3) ?
C2 C3 . 1.390(4) ?
C2 H2 . 0.95 ?
N3 C22 . 1.360(3) ?
N3 C21 . 1.456(3) ?
C3 C4 . 1.378(4) ?
C3 H3 . 0.95 ?
C6 C5 . 1.393(4) ?
C6 H6 . 0.95 ?
C5 C4 . 1.370(5) ?
C5 H5 . 0.95 ?
N4 C22 . 1.401(3) ?
N4 C14 . 1.475(3) ?
N4 C7 . 1.476(3) ?
C4 H4 . 0.95 ?
C7 H7A . 0.99 ?
C7 H7AB . 0.99 ?
C8 C9 . 1.382(4) ?
C8 C13 . 1.382(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.370(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.375(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.389(4) ?
C11 H11 . 0.95 ?
C13 C12 . 1.384(3) ?
C13 C14 . 1.510(3) ?
C12 H12 . 0.95 ?
C18 C17 . 1.377(5) ?
C18 C19 . 1.386(5) ?
C18 H18 . 0.95 ?
C17 C16 . 1.385(4) ?
C17 H17 . 0.95 ?
C16 C15 . 1.395(4) ?
C16 H16 . 0.95 ?
C15 C20 . 1.388(4) ?
C15 C21 . 1.502(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C19 C20 . 1.380(4) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.381(3) ?
C23 C24 . 1.473(3) ?
C24 C25 . 1.394(3) ?
C24 C29 . 1.399(3) ?
C25 C26 . 1.389(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.369(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.408(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.403(3) ?
C28 C30 . 1.438(4) ?
C30 C31 . 1.182(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.393(3) ?
C32 C37 . 1.402(3) ?
C33 C34 . 1.385(4) ?
C33 C38 . 1.511(4) ?
C34 C35 . 1.369(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.387(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.396(3) ?
C36 H36 . 0.95 ?
C37 C39 . 1.539(3) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C42 . 1.534(3) ?
C39 C41 . 1.536(4) ?
C39 C40 . 1.541(4) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C29 O1 C32 . . 122.02(16) ?
C2 C1 C6 . . 119.2(2) ?
C2 C1 C7 . . 121.2(2) ?
C6 C1 C7 . . 119.6(2) ?
N2 N1 C23 . . 108.88(18) ?
N1 N2 N3 . . 107.70(18) ?
C1 C2 C3 . . 120.1(3) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
N2 N3 C22 . . 110.81(18) ?
N2 N3 C21 . . 119.43(19) ?
C22 N3 C21 . . 129.7(2) ?
C4 C3 C2 . . 120.3(3) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C1 C6 C5 . . 120.3(3) ?
C1 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C4 C5 C6 . . 120.2(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C22 N4 C14 . . 116.03(18) ?
C22 N4 C7 . . 114.28(18) ?
C14 N4 C7 . . 113.7(2) ?
C5 C4 C3 . . 119.9(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
N4 C7 C1 . . 111.4(2) ?
N4 C7 H7A . . 109.3 ?
C1 C7 H7A . . 109.3 ?
N4 C7 H7AB . . 109.3 ?
C1 C7 H7AB . . 109.3 ?
H7A C7 H7AB . . 108.0 ?
C9 C8 C13 . . 121.1(3) ?
C9 C8 H8 . . 119.5 ?
C13 C8 H8 . . 119.5 ?
C10 C9 C8 . . 120.6(3) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 119.1(3) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C10 C11 C12 . . 120.4(3) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C8 C13 C12 . . 118.0(2) ?
C8 C13 C14 . . 121.4(2) ?
C12 C13 C14 . . 120.6(2) ?
C13 C12 C11 . . 120.7(3) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C17 C18 C19 . . 119.4(3) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C18 C17 C16 . . 120.7(3) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C16 C15 . . 120.2(2) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C20 C15 C16 . . 118.5(3) ?
C20 C15 C21 . . 119.5(2) ?
C16 C15 C21 . . 122.0(2) ?
N4 C14 C13 . . 113.5(2) ?
N4 C14 H14A . . 108.9 ?
C13 C14 H14A . . 108.9 ?
N4 C14 H14B . . 108.9 ?
C13 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C20 C19 C18 . . 120.2(3) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C15 . . 121.0(3) ?
C19 C20 H20 . . 119.5 ?
C15 C20 H20 . . 119.5 ?
N3 C21 C15 . . 114.1(2) ?
N3 C21 H21A . . 108.7 ?
C15 C21 H21A . . 108.7 ?
N3 C21 H21B . . 108.7 ?
C15 C21 H21B . . 108.7 ?
H21A C21 H21B . . 107.6 ?
N3 C22 C23 . . 104.26(19) ?
N3 C22 N4 . . 120.5(2) ?
C23 C22 N4 . . 135.2(2) ?
N1 C23 C22 . . 108.3(2) ?
N1 C23 C24 . . 121.99(19) ?
C22 C23 C24 . . 129.7(2) ?
C25 C24 C29 . . 119.3(2) ?
C25 C24 C23 . . 120.6(2) ?
C29 C24 C23 . . 120.1(2) ?
C26 C25 C24 . . 120.3(2) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C27 C26 C25 . . 120.0(2) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 121.6(2) ?
C26 C27 H27 . . 119.2 ?
C28 C27 H27 . . 119.2 ?
C29 C28 C27 . . 117.8(2) ?
C29 C28 C30 . . 125.1(2) ?
C27 C28 C30 . . 117.1(2) ?
O1 C29 C24 . . 114.07(18) ?
O1 C29 C28 . . 124.8(2) ?
C24 C29 C28 . . 120.9(2) ?
C31 C30 C28 . . 172.3(3) ?
C30 C31 H31 . . 180.0 ?
C33 C32 O1 . . 118.7(2) ?
C33 C32 C37 . . 123.8(2) ?
O1 C32 C37 . . 117.24(18) ?
C34 C33 C32 . . 117.5(2) ?
C34 C33 C38 . . 120.8(2) ?
C32 C33 C38 . . 121.6(2) ?
C35 C34 C33 . . 120.7(2) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C34 C35 C36 . . 120.6(2) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C37 . . 121.6(3) ?
C35 C36 H36 . . 119.2 ?
C37 C36 H36 . . 119.2 ?
C36 C37 C32 . . 115.5(2) ?
C36 C37 C39 . . 122.3(2) ?
C32 C37 C39 . . 122.1(2) ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C42 C39 C41 . . 110.5(2) ?
C42 C39 C37 . . 111.4(2) ?
C41 C39 C37 . . 109.2(2) ?
C42 C39 C40 . . 107.3(2) ?
C41 C39 C40 . . 107.3(2) ?
C37 C39 C40 . . 111.2(2) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 N1 N2 N3 . . . . -1.2(3) ?
C6 C1 C2 C3 . . . . 0.4(4) ?
C7 C1 C2 C3 . . . . -178.9(3) ?
N1 N2 N3 C22 . . . . 0.9(3) ?
N1 N2 N3 C21 . . . . -177.6(2) ?
C1 C2 C3 C4 . . . . 0.5(5) ?
C2 C1 C6 C5 . . . . -1.0(4) ?
C7 C1 C6 C5 . . . . 178.3(3) ?
C1 C6 C5 C4 . . . . 0.7(5) ?
C6 C5 C4 C3 . . . . 0.2(5) ?
C2 C3 C4 C5 . . . . -0.8(5) ?
C22 N4 C7 C1 . . . . 160.5(2) ?
C14 N4 C7 C1 . . . . -63.2(3) ?
C2 C1 C7 N4 . . . . -41.8(3) ?
C6 C1 C7 N4 . . . . 138.9(2) ?
C13 C8 C9 C10 . . . . -0.9(5) ?
C8 C9 C10 C11 . . . . 2.5(5) ?
C9 C10 C11 C12 . . . . -2.2(5) ?
C9 C8 C13 C12 . . . . -1.2(4) ?
C9 C8 C13 C14 . . . . 176.2(3) ?
C8 C13 C12 C11 . . . . 1.5(4) ?
C14 C13 C12 C11 . . . . -175.9(2) ?
C10 C11 C12 C13 . . . . 0.2(5) ?
C19 C18 C17 C16 . . . . 0.2(5) ?
C18 C17 C16 C15 . . . . -1.1(5) ?
C17 C16 C15 C20 . . . . 0.7(4) ?
C17 C16 C15 C21 . . . . -176.3(2) ?
C22 N4 C14 C13 . . . . -101.4(2) ?
C7 N4 C14 C13 . . . . 123.1(2) ?
C8 C13 C14 N4 . . . . 53.3(3) ?
C12 C13 C14 N4 . . . . -129.4(2) ?
C17 C18 C19 C20 . . . . 1.1(6) ?
C18 C19 C20 C15 . . . . -1.5(6) ?
C16 C15 C20 C19 . . . . 0.5(5) ?
C21 C15 C20 C19 . . . . 177.7(3) ?
N2 N3 C21 C15 . . . . 93.9(3) ?
C22 N3 C21 C15 . . . . -84.2(3) ?
C20 C15 C21 N3 . . . . 146.3(3) ?
C16 C15 C21 N3 . . . . -36.7(4) ?
N2 N3 C22 C23 . . . . -0.3(2) ?
C21 N3 C22 C23 . . . . 178.0(2) ?
N2 N3 C22 N4 . . . . -178.3(2) ?
C21 N3 C22 N4 . . . . 0.0(4) ?
C14 N4 C22 N3 . . . . 140.9(2) ?
C7 N4 C22 N3 . . . . -83.8(3) ?
C14 N4 C22 C23 . . . . -36.4(4) ?
C7 N4 C22 C23 . . . . 98.8(3) ?
N2 N1 C23 C22 . . . . 1.0(3) ?
N2 N1 C23 C24 . . . . -177.8(2) ?
N3 C22 C23 N1 . . . . -0.5(2) ?
N4 C22 C23 N1 . . . . 177.2(2) ?
N3 C22 C23 C24 . . . . 178.2(2) ?
N4 C22 C23 C24 . . . . -4.1(4) ?
N1 C23 C24 C25 . . . . 123.0(2) ?
C22 C23 C24 C25 . . . . -55.5(3) ?
N1 C23 C24 C29 . . . . -57.4(3) ?
C22 C23 C24 C29 . . . . 124.0(3) ?
C29 C24 C25 C26 . . . . 1.1(3) ?
C23 C24 C25 C26 . . . . -179.3(2) ?
C24 C25 C26 C27 . . . . -1.4(4) ?
C25 C26 C27 C28 . . . . -0.3(4) ?
C26 C27 C28 C29 . . . . 2.0(3) ?
C26 C27 C28 C30 . . . . -175.8(2) ?
C32 O1 C29 C24 . . . . 156.01(18) ?
C32 O1 C29 C28 . . . . -29.1(3) ?
C25 C24 C29 O1 . . . . 175.81(19) ?
C23 C24 C29 O1 . . . . -3.7(3) ?
C25 C24 C29 C28 . . . . 0.7(3) ?
C23 C24 C29 C28 . . . . -178.83(19) ?
C27 C28 C29 O1 . . . . -176.8(2) ?
C30 C28 C29 O1 . . . . 0.8(3) ?
C27 C28 C29 C24 . . . . -2.2(3) ?
C30 C28 C29 C24 . . . . 175.4(2) ?
C29 O1 C32 C33 . . . . -60.7(3) ?
C29 O1 C32 C37 . . . . 124.9(2) ?
O1 C32 C33 C34 . . . . -179.9(2) ?
C37 C32 C33 C34 . . . . -5.9(3) ?
O1 C32 C33 C38 . . . . -0.6(3) ?
C37 C32 C33 C38 . . . . 173.4(2) ?
C32 C33 C34 C35 . . . . 1.6(4) ?
C38 C33 C34 C35 . . . . -177.7(2) ?
C33 C34 C35 C36 . . . . 2.7(4) ?
C34 C35 C36 C37 . . . . -3.0(4) ?
C35 C36 C37 C32 . . . . -1.0(3) ?
C35 C36 C37 C39 . . . . 177.3(2) ?
C33 C32 C37 C36 . . . . 5.5(3) ?
O1 C32 C37 C36 . . . . 179.61(19) ?
C33 C32 C37 C39 . . . . -172.8(2) ?
O1 C32 C37 C39 . . . . 1.3(3) ?
C36 C37 C39 C42 . . . . 121.2(3) ?
C32 C37 C39 C42 . . . . -60.6(3) ?
C36 C37 C39 C41 . . . . -116.6(2) ?
C32 C37 C39 C41 . . . . 61.6(3) ?
C36 C37 C39 C40 . . . . 1.6(3) ?
C32 C37 C39 C40 . . . . 179.8(2) ?



