# 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_wm036_0m
_database_code_depnum_ccdc_archive 'CCDC 2152909'
loop_
_audit_author_name
_audit_author_address
'Qinghe Gao'
;Xinxiang Medical University
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 N6 O4'
_chemical_formula_weight         562.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   7.521(2)
_cell_length_b                   18.826(6)
_cell_length_c                   20.597(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.770(4)
_cell_angle_gamma                90
_cell_volume                     2889.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1153
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      18.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14990
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.472
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5222
_reflns_number_gt                2328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5222
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2063
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4926(4) -0.11389(12) 0.14334(13) 0.0705(8) Uani 1 1 d . . . . .
O2 O 0.6226(4) -0.19859(15) 0.20911(14) 0.0905(10) Uani 1 1 d . . . . .
O3 O 0.7855(4) 0.22876(17) 0.25644(18) 0.1240(13) Uani 1 1 d . . . . .
O4 O 0.7387(4) 0.31013(13) 0.17729(16) 0.0805(8) Uani 1 1 d . . . . .
N1 N 0.4180(4) 0.02193(15) 0.19838(13) 0.0553(8) Uani 1 1 d . . . . .
N2 N 0.6538(4) -0.03182(19) 0.35178(14) 0.0703(9) Uani 1 1 d . . . . .
N3 N 0.5598(4) 0.01436(17) 0.30851(14) 0.0572(8) Uani 1 1 d . . . . .
N4 N 0.8940(4) 0.44967(16) 0.20199(13) 0.0562(8) Uani 1 1 d . . . . .
N5 N 1.0469(5) 0.4000(2) 0.36625(16) 0.0843(11) Uani 1 1 d . . . . .
N6 N 1.0243(4) 0.44533(18) 0.31359(14) 0.0622(9) Uani 1 1 d . . . . .
C1 C 0.3856(7) -0.1196(2) 0.0310(2) 0.1077(17) Uani 1 1 d . . . . .
H1 H 0.274347 -0.100318 0.040994 0.162 Uiso 1 1 calc R U . . .
H3 H 0.362851 -0.150283 -0.006425 0.162 Uiso 1 1 calc R U . . .
H4 H 0.463416 -0.081650 0.021646 0.162 Uiso 1 1 calc R U . . .
C2 C 0.4730(6) -0.1610(2) 0.08820(19) 0.0864(14) Uani 1 1 d . . . . .
H5 H 0.399323 -0.201445 0.096430 0.104 Uiso 1 1 calc R U . . .
H6 H 0.589350 -0.178206 0.079909 0.104 Uiso 1 1 calc R U . . .
C3 C 0.5680(5) -0.1384(2) 0.2014(2) 0.0657(11) Uani 1 1 d . . . . .
C4 C 0.5774(5) -0.0842(2) 0.25126(18) 0.0567(10) Uani 1 1 d . . . . .
C5 C 0.5108(5) -0.01507(19) 0.24732(17) 0.0513(9) Uani 1 1 d . . . . .
C6 C 0.3795(4) 0.08893(19) 0.21132(17) 0.0518(9) Uani 1 1 d . . . . .
C7 C 0.2738(5) 0.12785(19) 0.15590(17) 0.0554(9) Uani 1 1 d . . . . .
C8 C 0.1886(5) 0.1926(2) 0.16529(19) 0.0652(10) Uani 1 1 d . . . . .
H15 H 0.198495 0.212848 0.206808 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0908(5) 0.2259(2) 0.1130(2) 0.0744(12) Uani 1 1 d . . . . .
H14 H 0.034621 0.268814 0.119697 0.089 Uiso 1 1 calc R U . . .
C10 C 0.0739(6) 0.1978(2) 0.0517(2) 0.0784(13) Uani 1 1 d . . . . .
H2 H 0.007436 0.221437 0.016881 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6616(5) -0.0896(2) 0.3160(2) 0.0676(11) Uani 1 1 d . . . . .
H7 H 0.718654 -0.130912 0.332504 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5263(5) 0.0833(2) 0.32206(18) 0.0603(10) Uani 1 1 d . . . . .
C13 C 0.5900(6) 0.1106(2) 0.38909(18) 0.0871(13) Uani 1 1 d . . . . .
H8 H 0.557010 0.159616 0.391869 0.131 Uiso 1 1 calc R U . . .
H9 H 0.718121 0.106113 0.397868 0.131 Uiso 1 1 calc R U . . .
H10 H 0.535803 0.083502 0.420724 0.131 Uiso 1 1 calc R U . . .
C14 C 0.4369(5) 0.1207(2) 0.27207(18) 0.0616(10) Uani 1 1 d . . . . .
H11 H 0.412949 0.168568 0.278045 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1559(6) 0.1339(2) 0.04117(19) 0.0789(13) Uani 1 1 d . . . . .
H12 H 0.144577 0.114299 -0.000613 0.095 Uiso 1 1 calc R U . . .
C16 C 0.2550(5) 0.0994(2) 0.09330(18) 0.0708(11) Uani 1 1 d . . . . .
H13 H 0.309855 0.056370 0.086201 0.085 Uiso 1 1 calc R U . . .
C17 C 0.8284(6) 0.6224(3) 0.0177(2) 0.0909(14) Uani 1 1 d . . . . .
H16 H 0.803214 0.645311 -0.022437 0.109 Uiso 1 1 calc R U . . .
C18 C 0.8777(7) 0.6601(3) 0.0733(2) 0.1041(17) Uani 1 1 d . . . . .
H21 H 0.881689 0.709405 0.071168 0.125 Uiso 1 1 calc R U . . .
C19 C 0.9223(6) 0.6269(2) 0.1332(2) 0.0808(13) Uani 1 1 d . . . . .
H20 H 0.960140 0.653752 0.170388 0.097 Uiso 1 1 calc R U . . .
C20 C 0.9105(5) 0.5536(2) 0.13781(17) 0.0563(9) Uani 1 1 d . . . . .
C21 C 0.9537(5) 0.51625(19) 0.20115(16) 0.0528(9) Uani 1 1 d . . . . .
C22 C 0.9306(5) 0.4144(2) 0.25886(18) 0.0571(10) Uani 1 1 d . . . . .
C23 C 0.8933(5) 0.3446(2) 0.2758(2) 0.0713(11) Uani 1 1 d . . . . .
C24 C 0.8014(6) 0.2888(2) 0.2378(3) 0.0815(13) Uani 1 1 d . . . . .
C25 C 0.6318(6) 0.2614(2) 0.1340(3) 0.1160(19) Uani 1 1 d . . . . .
H29 H 0.521878 0.249766 0.151449 0.139 Uiso 1 1 calc R U . . .
H30 H 0.697877 0.217795 0.129590 0.139 Uiso 1 1 calc R U . . .
C26 C 0.5900(7) 0.2964(3) 0.0698(3) 0.140(3) Uani 1 1 d . . . . .
H17 H 0.698893 0.303854 0.051173 0.210 Uiso 1 1 calc R U . . .
H27 H 0.533563 0.341380 0.075238 0.210 Uiso 1 1 calc R U . . .
H28 H 0.510350 0.266928 0.041050 0.210 Uiso 1 1 calc R U . . .
C27 C 0.8165(6) 0.5509(3) 0.0217(2) 0.0883(14) Uani 1 1 d . . . . .
H18 H 0.782372 0.524485 -0.016134 0.106 Uiso 1 1 calc R U . . .
C28 C 0.8548(6) 0.5165(2) 0.08169(19) 0.0803(13) Uani 1 1 d . . . . .
H19 H 0.842246 0.467413 0.083678 0.096 Uiso 1 1 calc R U . . .
C29 C 1.0521(5) 0.5482(2) 0.25645(17) 0.0582(10) Uani 1 1 d . . . . .
H31 H 1.093330 0.594476 0.253525 0.070 Uiso 1 1 calc R U . . .
C30 C 1.0878(5) 0.5128(2) 0.31349(17) 0.0596(10) Uani 1 1 d . . . . .
C31 C 1.1955(5) 0.5391(2) 0.37523(18) 0.0867(14) Uani 1 1 d . . . . .
H22 H 1.126236 0.534556 0.410886 0.130 Uiso 1 1 calc R U . . .
H23 H 1.226201 0.588039 0.370047 0.130 Uiso 1 1 calc R U . . .
H24 H 1.303263 0.511414 0.384363 0.130 Uiso 1 1 calc R U . . .
C33 C 0.9683(6) 0.3409(3) 0.3417(2) 0.0880(14) Uani 1 1 d . . . . .
H26 H 0.963479 0.299862 0.366509 0.106 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 C3 1.335(4) . ?
O1 C2 1.433(4) . ?
O2 C3 1.208(4) . ?
O3 C24 1.204(4) . ?
O4 C24 1.334(5) . ?
O4 C25 1.446(5) . ?
N1 C6 1.329(4) . ?
N1 C5 1.341(4) . ?
N2 C11 1.320(5) . ?
N2 N3 1.371(4) . ?
N3 C12 1.358(4) . ?
N3 C5 1.381(4) . ?
N4 C21 1.332(4) . ?
N4 C22 1.342(4) . ?
N5 C33 1.327(5) . ?
N5 N6 1.373(4) . ?
N6 C30 1.357(4) . ?
N6 C22 1.375(4) . ?
C1 C2 1.488(5) . ?
C1 H1 0.9600 . ?
C1 H3 0.9600 . ?
C1 H4 0.9600 . ?
C2 H5 0.9700 . ?
C2 H6 0.9700 . ?
C3 C4 1.444(5) . ?
C4 C5 1.392(5) . ?
C4 C11 1.400(5) . ?
C6 C14 1.402(4) . ?
C6 C7 1.492(4) . ?
C7 C16 1.385(5) . ?
C7 C8 1.403(5) . ?
C8 C9 1.371(5) . ?
C8 H15 0.9300 . ?
C9 C10 1.361(5) . ?
C9 H14 0.9300 . ?
C10 C15 1.381(5) . ?
C10 H2 0.9300 . ?
C11 H7 0.9300 . ?
C12 C14 1.350(5) . ?
C12 C13 1.490(5) . ?
C13 H8 0.9600 . ?
C13 H9 0.9600 . ?
C13 H10 0.9600 . ?
C14 H11 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H12 0.9300 . ?
C16 H13 0.9300 . ?
C17 C27 1.352(5) . ?
C17 C18 1.356(5) . ?
C17 H16 0.9300 . ?
C18 C19 1.382(5) . ?
C18 H21 0.9300 . ?
C19 C20 1.387(5) . ?
C19 H20 0.9300 . ?
C20 C28 1.367(4) . ?
C20 C21 1.479(4) . ?
C21 C29 1.407(4) . ?
C22 C23 1.398(5) . ?
C23 C33 1.398(5) . ?
C23 C24 1.432(6) . ?
C25 C26 1.473(7) . ?
C25 H29 0.9700 . ?
C25 H30 0.9700 . ?
C26 H17 0.9600 . ?
C26 H27 0.9600 . ?
C26 H28 0.9600 . ?
C27 C28 1.391(5) . ?
C27 H18 0.9300 . ?
C28 H19 0.9300 . ?
C29 C30 1.345(4) . ?
C29 H31 0.9300 . ?
C30 C31 1.496(4) . ?
C31 H22 0.9600 . ?
C31 H23 0.9600 . ?
C31 H24 0.9600 . ?
C33 H26 0.9300 . ?

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
C3 O1 C2 118.8(3) . . ?
C24 O4 C25 118.8(4) . . ?
C6 N1 C5 116.6(3) . . ?
C11 N2 N3 102.6(3) . . ?
C12 N3 N2 124.5(3) . . ?
C12 N3 C5 122.5(3) . . ?
N2 N3 C5 112.9(3) . . ?
C21 N4 C22 116.5(3) . . ?
C33 N5 N6 102.6(3) . . ?
C30 N6 N5 125.3(3) . . ?
C30 N6 C22 122.4(3) . . ?
N5 N6 C22 112.3(3) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
C2 C1 H4 109.5 . . ?
H1 C1 H4 109.5 . . ?
H3 C1 H4 109.5 . . ?
O1 C2 C1 106.9(3) . . ?
O1 C2 H5 110.3 . . ?
C1 C2 H5 110.3 . . ?
O1 C2 H6 110.3 . . ?
C1 C2 H6 110.3 . . ?
H5 C2 H6 108.6 . . ?
O2 C3 O1 122.6(4) . . ?
O2 C3 C4 125.9(4) . . ?
O1 C3 C4 111.5(3) . . ?
C5 C4 C11 103.7(3) . . ?
C5 C4 C3 129.6(3) . . ?
C11 C4 C3 126.7(4) . . ?
N1 C5 N3 121.7(3) . . ?
N1 C5 C4 132.5(3) . . ?
N3 C5 C4 105.8(3) . . ?
N1 C6 C14 122.4(3) . . ?
N1 C6 C7 114.9(3) . . ?
C14 C6 C7 122.8(3) . . ?
C16 C7 C8 118.2(3) . . ?
C16 C7 C6 119.9(3) . . ?
C8 C7 C6 121.8(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H15 120.1 . . ?
C7 C8 H15 120.1 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H14 119.2 . . ?
C8 C9 H14 119.2 . . ?
C9 C10 C15 119.8(4) . . ?
C9 C10 H2 120.1 . . ?
C15 C10 H2 120.1 . . ?
N2 C11 C4 115.0(4) . . ?
N2 C11 H7 122.5 . . ?
C4 C11 H7 122.5 . . ?
C14 C12 N3 115.4(3) . . ?
C14 C12 C13 126.3(4) . . ?
N3 C12 C13 118.3(3) . . ?
C12 C13 H8 109.5 . . ?
C12 C13 H9 109.5 . . ?
H8 C13 H9 109.5 . . ?
C12 C13 H10 109.5 . . ?
H8 C13 H10 109.5 . . ?
H9 C13 H10 109.5 . . ?
C12 C14 C6 121.3(4) . . ?
C12 C14 H11 119.3 . . ?
C6 C14 H11 119.3 . . ?
C10 C15 C16 119.5(4) . . ?
C10 C15 H12 120.2 . . ?
C16 C15 H12 120.2 . . ?
C15 C16 C7 121.2(4) . . ?
C15 C16 H13 119.4 . . ?
C7 C16 H13 119.4 . . ?
C27 C17 C18 118.9(4) . . ?
C27 C17 H16 120.5 . . ?
C18 C17 H16 120.5 . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H21 119.3 . . ?
C19 C18 H21 119.3 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H20 120.0 . . ?
C20 C19 H20 120.0 . . ?
C28 C20 C19 117.7(3) . . ?
C28 C20 C21 120.5(3) . . ?
C19 C20 C21 121.7(3) . . ?
N4 C21 C29 122.2(3) . . ?
N4 C21 C20 115.1(3) . . ?
C29 C21 C20 122.7(3) . . ?
N4 C22 N6 121.9(3) . . ?
N4 C22 C23 131.2(4) . . ?
N6 C22 C23 106.9(3) . . ?
C33 C23 C22 102.8(4) . . ?
C33 C23 C24 126.5(4) . . ?
C22 C23 C24 130.7(4) . . ?
O3 C24 O4 122.9(5) . . ?
O3 C24 C23 125.2(5) . . ?
O4 C24 C23 111.9(4) . . ?
O4 C25 C26 107.6(4) . . ?
O4 C25 H29 110.2 . . ?
C26 C25 H29 110.2 . . ?
O4 C25 H30 110.2 . . ?
C26 C25 H30 110.2 . . ?
H29 C25 H30 108.5 . . ?
C25 C26 H17 109.5 . . ?
C25 C26 H27 109.5 . . ?
H17 C26 H27 109.5 . . ?
C25 C26 H28 109.5 . . ?
H17 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
C17 C27 C28 120.6(4) . . ?
C17 C27 H18 119.7 . . ?
C28 C27 H18 119.7 . . ?
C20 C28 C27 121.1(4) . . ?
C20 C28 H19 119.5 . . ?
C27 C28 H19 119.5 . . ?
C30 C29 C21 121.1(4) . . ?
C30 C29 H31 119.4 . . ?
C21 C29 H31 119.4 . . ?
C29 C30 N6 115.8(3) . . ?
C29 C30 C31 126.9(4) . . ?
N6 C30 C31 117.2(3) . . ?
C30 C31 H22 109.5 . . ?
C30 C31 H23 109.5 . . ?
H22 C31 H23 109.5 . . ?
C30 C31 H24 109.5 . . ?
H22 C31 H24 109.5 . . ?
H23 C31 H24 109.5 . . ?
N5 C33 C23 115.4(4) . . ?
N5 C33 H26 122.3 . . ?
C23 C33 H26 122.3 . . ?

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
C11 N2 N3 C12 -176.1(3) . . . . ?
C11 N2 N3 C5 0.1(4) . . . . ?
C33 N5 N6 C30 -177.8(4) . . . . ?
C33 N5 N6 C22 1.2(4) . . . . ?
C3 O1 C2 C1 179.9(3) . . . . ?
C2 O1 C3 O2 1.0(6) . . . . ?
C2 O1 C3 C4 179.9(3) . . . . ?
O2 C3 C4 C5 -176.6(4) . . . . ?
O1 C3 C4 C5 4.6(5) . . . . ?
O2 C3 C4 C11 4.6(6) . . . . ?
O1 C3 C4 C11 -174.2(3) . . . . ?
C6 N1 C5 N3 1.6(5) . . . . ?
C6 N1 C5 C4 -178.1(4) . . . . ?
C12 N3 C5 N1 -3.7(5) . . . . ?
N2 N3 C5 N1 -180.0(3) . . . . ?
C12 N3 C5 C4 176.1(3) . . . . ?
N2 N3 C5 C4 -0.2(4) . . . . ?
C11 C4 C5 N1 179.9(4) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C11 C4 C5 N3 0.1(4) . . . . ?
C3 C4 C5 N3 -178.8(3) . . . . ?
C5 N1 C6 C14 2.0(5) . . . . ?
C5 N1 C6 C7 -179.1(3) . . . . ?
N1 C6 C7 C16 -13.2(5) . . . . ?
C14 C6 C7 C16 165.7(3) . . . . ?
N1 C6 C7 C8 165.6(3) . . . . ?
C14 C6 C7 C8 -15.5(5) . . . . ?
C16 C7 C8 C9 -0.3(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C15 0.4(6) . . . . ?
N3 N2 C11 C4 0.0(4) . . . . ?
C5 C4 C11 N2 -0.1(4) . . . . ?
C3 C4 C11 N2 178.9(3) . . . . ?
N2 N3 C12 C14 177.7(3) . . . . ?
C5 N3 C12 C14 1.8(5) . . . . ?
N2 N3 C12 C13 -2.2(5) . . . . ?
C5 N3 C12 C13 -178.0(3) . . . . ?
N3 C12 C14 C6 1.7(5) . . . . ?
C13 C12 C14 C6 -178.4(3) . . . . ?
N1 C6 C14 C12 -3.8(5) . . . . ?
C7 C6 C14 C12 177.4(3) . . . . ?
C9 C10 C15 C16 -0.2(6) . . . . ?
C10 C15 C16 C7 -0.2(6) . . . . ?
C8 C7 C16 C15 0.4(5) . . . . ?
C6 C7 C16 C15 179.2(3) . . . . ?
C27 C17 C18 C19 2.4(8) . . . . ?
C17 C18 C19 C20 -2.5(7) . . . . ?
C18 C19 C20 C28 0.2(6) . . . . ?
C18 C19 C20 C21 -178.8(4) . . . . ?
C22 N4 C21 C29 0.8(5) . . . . ?
C22 N4 C21 C20 -179.8(3) . . . . ?
C28 C20 C21 N4 -15.5(5) . . . . ?
C19 C20 C21 N4 163.5(4) . . . . ?
C28 C20 C21 C29 163.8(3) . . . . ?
C19 C20 C21 C29 -17.2(5) . . . . ?
C21 N4 C22 N6 0.2(5) . . . . ?
C21 N4 C22 C23 -177.9(4) . . . . ?
C30 N6 C22 N4 -0.9(5) . . . . ?
N5 N6 C22 N4 -180.0(3) . . . . ?
C30 N6 C22 C23 177.6(3) . . . . ?
N5 N6 C22 C23 -1.4(4) . . . . ?
N4 C22 C23 C33 179.3(4) . . . . ?
N6 C22 C23 C33 1.0(4) . . . . ?
N4 C22 C23 C24 -1.0(7) . . . . ?
N6 C22 C23 C24 -179.3(4) . . . . ?
C25 O4 C24 O3 6.3(6) . . . . ?
C25 O4 C24 C23 -175.8(4) . . . . ?
C33 C23 C24 O3 -4.9(7) . . . . ?
C22 C23 C24 O3 175.4(4) . . . . ?
C33 C23 C24 O4 177.3(4) . . . . ?
C22 C23 C24 O4 -2.4(6) . . . . ?
C24 O4 C25 C26 -176.6(4) . . . . ?
C18 C17 C27 C28 -0.2(7) . . . . ?
C19 C20 C28 C27 2.0(6) . . . . ?
C21 C20 C28 C27 -179.0(4) . . . . ?
C17 C27 C28 C20 -2.0(7) . . . . ?
N4 C21 C29 C30 -1.2(5) . . . . ?
C20 C21 C29 C30 179.5(3) . . . . ?
C21 C29 C30 N6 0.5(5) . . . . ?
C21 C29 C30 C31 177.8(3) . . . . ?
N5 N6 C30 C29 179.4(3) . . . . ?
C22 N6 C30 C29 0.5(5) . . . . ?
N5 N6 C30 C31 1.9(5) . . . . ?
C22 N6 C30 C31 -177.0(3) . . . . ?
N6 N5 C33 C23 -0.6(5) . . . . ?
C22 C23 C33 N5 -0.2(5) . . . . ?
C24 C23 C33 N5 -180.0(4) . . . . ?

_refine_diff_density_max         0.154
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.045

