# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_q
_database_code_depnum_ccdc_archive 'CCDC 2312920'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N4 O3'
_chemical_formula_sum            'C28 H30 N4 O3'
_chemical_formula_weight         470.56
_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/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                   13.6697(5)
_cell_length_b                   10.2676(4)
_cell_length_c                   18.2714(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.3910(10)
_cell_angle_gamma                90
_cell_volume                     2419.01(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1715 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.9126.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_min         1.579
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5697
_reflns_number_total             7421
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.071
_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)+(0.0908P)²+0.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C4-C3
 1.52 with sigma of 0.01
 O2-C4
 1.43 with sigma of 0.02
 O2-C5 = O2-C30
 1.43 with sigma of 0.01
 C6-C5 \\sim C30-C29
 with sigma of 0.02
 O2-C5 \\sim O2-C30
 with sigma of 0.02
 O2-C4 \\sim O2-C30
 with sigma of 0.02
 O2-C30 \\sim O2-C5
 with sigma of 0.02
3. Others
 Fixed Sof: C5(0.7) H5A(0.7) H5B(0.7) C6(0.7) H6A(0.7) H6B(0.7) C29(0.3)
 H29A(0.3) H29B(0.3) C30(0.3) H30A(0.3) H30B(0.3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C2(H2A,H2B), C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C29(H29A,H29B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C14(H14), C12(H12), C17(H17), C10(H10), C28(H28), C20(H20),
 C18(H18), C11(H11), C26(H26), C27(H27), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.17536(8) 0.60312(11) 0.63933(6) 0.0279(2) Uani 1 1 d . . . . .
N4 N 0.75037(8) 0.58144(11) 0.72301(6) 0.0203(2) Uani 1 1 d . . . . .
N3 N 0.86636(8) 0.59892(11) 0.62216(6) 0.0210(2) Uani 1 1 d . . . . .
O3 O 0.29461(10) 0.82144(14) 0.39409(8) 0.0480(4) Uani 1 1 d . . . . .
N1 N 0.37403(9) 0.70223(12) 0.68539(7) 0.0247(2) Uani 1 1 d . . . . .
N2 N 0.48286(9) 0.71646(13) 0.36201(7) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.18170(10) 0.74323(17) 0.50668(8) 0.0560(4) Uani 1 1 d D . . . .
C13 C 0.73111(10) 0.70882(12) 0.52529(7) 0.0195(2) Uani 1 1 d . . . . .
C23 C 0.62433(10) 0.73339(13) 0.64901(7) 0.0198(2) Uani 1 1 d . . . . .
C15 C 0.77436(9) 0.65381(12) 0.60481(7) 0.0185(2) Uani 1 1 d . . . . .
C25 C 0.45422(10) 0.75192(13) 0.66232(7) 0.0213(3) Uani 1 1 d . . . . .
C21 C 0.84042(9) 0.51380(13) 0.73735(7) 0.0202(2) Uani 1 1 d . . . . .
C16 C 0.90256(9) 0.53051(13) 0.68990(7) 0.0205(2) Uani 1 1 d . . . . .
C24 C 0.54253(10) 0.67871(13) 0.66849(7) 0.0198(2) Uani 1 1 d . . . . .
H24 H 0.547168 0.591094 0.686031 0.024 Uiso 1 1 calc R U . . .
C14 C 0.62661(10) 0.68905(12) 0.48224(7) 0.0202(2) Uani 1 1 d . . . . .
H14 H 0.583035 0.644767 0.505149 0.024 Uiso 1 1 calc R U . . .
C12 C 0.79626(10) 0.77256(13) 0.49263(8) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.867297 0.785925 0.521843 0.028 Uiso 1 1 calc R U . . .
C22 C 0.71858(9) 0.65379(12) 0.65959(7) 0.0184(2) Uani 1 1 d . . . . .
C17 C 1.00011(10) 0.46804(15) 0.70964(8) 0.0263(3) Uani 1 1 d . . . . .
H17 H 1.044751 0.484417 0.680398 0.032 Uiso 1 1 calc R U . . .
C10 C 0.65260(11) 0.79730(13) 0.37340(8) 0.0249(3) Uani 1 1 d . . . . .
H10 H 0.626702 0.827399 0.321329 0.030 Uiso 1 1 calc R U . . .
C9 C 0.58543(10) 0.73387(13) 0.40562(7) 0.0215(3) Uani 1 1 d . . . . .
C28 C 0.61769(11) 0.86104(13) 0.62270(8) 0.0237(3) Uani 1 1 d . . . . .
H28 H 0.673050 0.898329 0.609284 0.028 Uiso 1 1 calc R U . . .
C20 C 0.87228(10) 0.42505(14) 0.80038(8) 0.0253(3) Uani 1 1 d . . . . .
H20 H 0.830080 0.410900 0.831770 0.030 Uiso 1 1 calc R U . . .
C18 C 1.02973(11) 0.38385(15) 0.77116(9) 0.0279(3) Uani 1 1 d . . . . .
H18 H 1.094880 0.341020 0.784120 0.033 Uiso 1 1 calc R U . . .
C11 C 0.75573(11) 0.81656(14) 0.41631(8) 0.0261(3) Uani 1 1 d . . . . .
H11 H 0.799632 0.860381 0.393495 0.031 Uiso 1 1 calc R U . . .
C26 C 0.44836(11) 0.88012(13) 0.63580(8) 0.0248(3) Uani 1 1 d . . . . .
H26 H 0.388481 0.930837 0.631178 0.030 Uiso 1 1 calc R U . . .
C27 C 0.52930(11) 0.93402(13) 0.61613(8) 0.0267(3) Uani 1 1 d . . . . .
H27 H 0.524405 1.021325 0.598043 0.032 Uiso 1 1 calc R U . . .
C19 C 0.96446(11) 0.35990(15) 0.81564(8) 0.0285(3) Uani 1 1 d . . . . .
H19 H 0.984689 0.297961 0.856551 0.034 Uiso 1 1 calc R U . . .
C1 C 0.36098(11) 0.56173(14) 0.68805(9) 0.0269(3) Uani 1 1 d . . . . .
H1A H 0.416776 0.524265 0.732602 0.032 Uiso 1 1 calc R U . . .
H1B H 0.364665 0.521284 0.639847 0.032 Uiso 1 1 calc R U . . .
C8 C 0.40872(11) 0.64910(14) 0.38885(8) 0.0276(3) Uani 1 1 d . . . . .
H8A H 0.442436 0.570266 0.417390 0.033 Uiso 1 1 calc R U . . .
H8B H 0.350670 0.619816 0.343013 0.033 Uiso 1 1 calc R U . . .
C2 C 0.25617(11) 0.53503(16) 0.69641(9) 0.0304(3) Uani 1 1 d . . . . .
H2A H 0.241878 0.440347 0.691193 0.036 Uiso 1 1 calc R U . . .
H2B H 0.257575 0.562095 0.748755 0.036 Uiso 1 1 calc R U . . .
C7 C 0.36432(11) 0.72676(16) 0.44071(9) 0.0308(3) Uani 1 1 d . . . . .
H7A H 0.327017 0.668306 0.465559 0.037 Uiso 1 1 calc R U . . .
H7B H 0.420811 0.770482 0.481994 0.037 Uiso 1 1 calc R U . . .
C3 C 0.15014(13) 0.54976(18) 0.56360(10) 0.0373(4) Uani 1 1 d D . . . .
H3A H 0.100222 0.477272 0.557159 0.045 Uiso 1 1 calc R U . . .
H3B H 0.213443 0.515143 0.555621 0.045 Uiso 1 1 calc R U . . .
C4 C 0.10365(13) 0.6540(2) 0.50569(10) 0.0402(4) Uani 1 1 d D . . . .
H4A H 0.073700 0.615474 0.453288 0.048 Uiso 1 1 calc R U . . .
H4B H 0.047512 0.698624 0.518872 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1430(2) 0.8223(4) 0.43925(19) 0.0384(7) Uani 0.7 1 d D . P A 1
H5A H 0.093415 0.887310 0.446314 0.046 Uiso 0.7 1 calc R U P A 1
H5B H 0.106719 0.767832 0.393590 0.046 Uiso 0.7 1 calc R U P A 1
C6 C 0.23316(19) 0.8888(2) 0.42752(15) 0.0360(5) Uani 0.7 1 d D . P A 1
H6A H 0.206596 0.966924 0.395303 0.043 Uiso 0.7 1 calc R U P A 1
H6B H 0.278492 0.919962 0.478853 0.043 Uiso 0.7 1 calc R U P A 1
C29 C 0.1999(3) 0.8245(5) 0.3892(3) 0.0224(8) Uani 0.3 1 d D . P A 2
H29A H 0.171361 0.736434 0.373230 0.027 Uiso 0.3 1 calc R U P A 2
H29B H 0.164311 0.884036 0.345930 0.027 Uiso 0.3 1 calc R U P A 2
C30 C 0.1665(6) 0.8640(6) 0.4575(4) 0.0317(15) Uani 0.3 1 d D . P A 2
H30A H 0.209889 0.936357 0.486907 0.038 Uiso 0.3 1 calc R U P A 2
H30B H 0.092926 0.891604 0.439754 0.038 Uiso 0.3 1 calc R U P A 2
H2 H 0.4612(15) 0.747(2) 0.3130(12) 0.040(5) Uiso 1 1 d . . . . .
H1 H 0.3129(16) 0.741(2) 0.6590(12) 0.038(5) Uiso 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
O1 C2 1.4254(18) . ?
O1 C3 1.4201(18) . ?
N4 C21 1.3610(16) . ?
N4 C22 1.3225(16) . ?
N3 C15 1.3172(16) . ?
N3 C16 1.3650(16) . ?
O3 C7 1.4282(19) . ?
O3 C6 1.378(3) . ?
O3 C29 1.269(4) . ?
N1 C25 1.3951(17) . ?
N1 C1 1.4564(19) . ?
N1 H1 0.91(2) . ?
N2 C9 1.3752(17) . ?
N2 C8 1.441(2) . ?
N2 H2 0.90(2) . ?
O2 C4 1.402(2) . ?
O2 C5 1.423(3) . ?
O2 C30 1.504(6) . ?
C13 C15 1.4862(17) . ?
C13 C14 1.3980(17) . ?
C13 C12 1.3895(18) . ?
C23 C24 1.3987(18) . ?
C23 C22 1.4832(17) . ?
C23 C28 1.3886(19) . ?
C15 C22 1.4458(17) . ?
C25 C24 1.3946(18) . ?
C25 C26 1.3958(19) . ?
C21 C16 1.4113(18) . ?
C21 C20 1.4189(18) . ?
C16 C17 1.4143(18) . ?
C24 H24 0.9500 . ?
C14 H14 0.9500 . ?
C14 C9 1.4018(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.3937(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.4045(19) . ?
C10 C11 1.381(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.3927(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.3710(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.414(2) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.511(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.485(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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 113.71(12) . . ?
C22 N4 C21 117.93(11) . . ?
C15 N3 C16 117.91(11) . . ?
C6 O3 C7 117.48(15) . . ?
C29 O3 C7 121.5(2) . . ?
C25 N1 C1 119.31(11) . . ?
C25 N1 H1 110.8(13) . . ?
C1 N1 H1 110.7(13) . . ?
C9 N2 C8 124.21(12) . . ?
C9 N2 H2 117.9(13) . . ?
C8 N2 H2 117.9(13) . . ?
C4 O2 C5 107.42(17) . . ?
C4 O2 C30 125.3(3) . . ?
C14 C13 C15 119.70(11) . . ?
C12 C13 C15 119.68(11) . . ?
C12 C13 C14 120.50(12) . . ?
C24 C23 C22 118.61(11) . . ?
C28 C23 C24 120.07(12) . . ?
C28 C23 C22 121.29(12) . . ?
N3 C15 C13 115.85(11) . . ?
N3 C15 C22 120.94(11) . . ?
C22 C15 C13 123.15(11) . . ?
N1 C25 C26 119.31(12) . . ?
C24 C25 N1 121.63(12) . . ?
C24 C25 C26 118.99(12) . . ?
N4 C21 C16 120.67(11) . . ?
N4 C21 C20 119.88(12) . . ?
C16 C21 C20 119.45(12) . . ?
N3 C16 C21 120.58(11) . . ?
N3 C16 C17 119.46(12) . . ?
C21 C16 C17 119.80(12) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.45(12) . . ?
C25 C24 H24 119.8 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C9 120.72(12) . . ?
C9 C14 H14 119.6 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 118.94(12) . . ?
C11 C12 H12 120.5 . . ?
N4 C22 C23 116.25(11) . . ?
N4 C22 C15 120.75(11) . . ?
C15 C22 C23 123.00(11) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.52(13) . . ?
C18 C17 H17 120.2 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.98(12) . . ?
N2 C9 C14 122.02(13) . . ?
N2 C9 C10 120.00(12) . . ?
C14 C9 C10 117.98(12) . . ?
C23 C28 H28 120.2 . . ?
C23 C28 C27 119.53(13) . . ?
C27 C28 H28 120.2 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.48(13) . . ?
C19 C20 H20 120.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.73(13) . . ?
C19 C18 H18 119.6 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.88(13) . . ?
C10 C11 H11 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.50(12) . . ?
C27 C26 H26 119.7 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.45(13) . . ?
C26 C27 H27 119.8 . . ?
C20 C19 C18 120.74(13) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C2 108.24(12) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
N2 C8 C7 115.75(12) . . ?
H8A C8 H8B 107.4 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
O1 C2 C1 111.50(12) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O3 C7 C8 108.21(13) . . ?
O3 C7 H7A 110.1 . . ?
O3 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
O1 C3 C4 108.85(14) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
O2 C4 C3 108.47(13) . . ?
O2 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
O2 C5 C6 107.4(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
O3 C6 C5 119.4(3) . . ?
O3 C6 H6A 107.5 . . ?
O3 C6 H6B 107.5 . . ?
C5 C6 H6A 107.5 . . ?
C5 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
O3 C29 H29A 106.9 . . ?
O3 C29 H29B 106.9 . . ?
O3 C29 C30 121.8(5) . . ?
H29A C29 H29B 106.7 . . ?
C30 C29 H29A 106.9 . . ?
C30 C29 H29B 106.9 . . ?
O2 C30 C29 104.5(4) . . ?
O2 C30 H30A 110.8 . . ?
O2 C30 H30B 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?

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 C3 C4 O2 70.15(17) . . . . ?
N4 C21 C16 N3 -10.10(19) . . . . ?
N4 C21 C16 C17 174.54(12) . . . . ?
N4 C21 C20 C19 -178.29(13) . . . . ?
N3 C15 C22 N4 -10.89(19) . . . . ?
N3 C15 C22 C23 168.85(12) . . . . ?
N3 C16 C17 C18 -170.30(13) . . . . ?
O3 C29 C30 O2 -80.9(6) . . . . ?
N1 C25 C24 C23 -176.41(12) . . . . ?
N1 C25 C26 C27 176.81(12) . . . . ?
N1 C1 C2 O1 51.42(16) . . . . ?
N2 C8 C7 O3 72.30(16) . . . . ?
O2 C5 C6 O3 79.2(3) . . . . ?
C13 C15 C22 N4 166.18(12) . . . . ?
C13 C15 C22 C23 -14.09(19) . . . . ?
C13 C14 C9 N2 -179.64(12) . . . . ?
C13 C14 C9 C10 0.87(19) . . . . ?
C13 C12 C11 C10 -0.1(2) . . . . ?
C23 C28 C27 C26 0.1(2) . . . . ?
C15 N3 C16 C21 3.34(18) . . . . ?
C15 N3 C16 C17 178.71(12) . . . . ?
C15 C13 C14 C9 -176.51(12) . . . . ?
C15 C13 C12 C11 176.12(12) . . . . ?
C25 N1 C1 C2 -167.14(12) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C21 N4 C22 C23 -175.70(11) . . . . ?
C21 N4 C22 C15 4.05(18) . . . . ?
C21 C16 C17 C18 5.1(2) . . . . ?
C21 C20 C19 C18 2.4(2) . . . . ?
C16 N3 C15 C13 -170.59(11) . . . . ?
C16 N3 C15 C22 6.68(18) . . . . ?
C16 C21 C20 C19 2.0(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C24 C23 C22 N4 -40.10(16) . . . . ?
C24 C23 C22 C15 140.16(12) . . . . ?
C24 C23 C28 C27 0.19(19) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C14 C13 C15 N3 137.12(13) . . . . ?
C14 C13 C15 C22 -40.08(18) . . . . ?
C14 C13 C12 C11 0.1(2) . . . . ?
C12 C13 C15 N3 -38.95(17) . . . . ?
C12 C13 C15 C22 143.84(13) . . . . ?
C12 C13 C14 C9 -0.46(19) . . . . ?
C22 N4 C21 C16 5.95(18) . . . . ?
C22 N4 C21 C20 -173.79(12) . . . . ?
C22 C23 C24 C25 177.46(11) . . . . ?
C22 C23 C28 C27 -177.76(12) . . . . ?
C17 C18 C19 C20 -3.1(2) . . . . ?
C9 N2 C8 C7 79.81(17) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C28 C23 C24 C25 -0.54(19) . . . . ?
C28 C23 C22 N4 137.88(13) . . . . ?
C28 C23 C22 C15 -41.86(18) . . . . ?
C20 C21 C16 N3 169.63(12) . . . . ?
C20 C21 C16 C17 -5.73(19) . . . . ?
C11 C10 C9 N2 179.59(13) . . . . ?
C11 C10 C9 C14 -0.9(2) . . . . ?
C26 C25 C24 C23 0.55(18) . . . . ?
C1 N1 C25 C24 -23.47(18) . . . . ?
C1 N1 C25 C26 159.57(13) . . . . ?
C8 N2 C9 C14 -1.6(2) . . . . ?
C8 N2 C9 C10 177.91(13) . . . . ?
C2 O1 C3 C4 -155.07(13) . . . . ?
C7 O3 C6 C5 -74.7(3) . . . . ?
C7 O3 C29 C30 68.9(5) . . . . ?
C3 O1 C2 C1 73.36(17) . . . . ?
C4 O2 C5 C6 -163.6(2) . . . . ?
C4 O2 C30 C29 -97.6(5) . . . . ?
C5 O2 C4 C3 165.9(2) . . . . ?
C6 O3 C7 C8 169.89(17) . . . . ?
C29 O3 C7 C8 121.2(3) . . . . ?
C30 O2 C4 C3 -179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
