data_poly2d_a
# start Validation Reply Form
_vrf_RINTA01_poly2d_a
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected after two back-to-back heat-induced 
single-crystal-to-single-crystal polymerizations involving huge molecular 
motions, which affected the diffraction especially at high angles.
;
_vrf_PLAT020_poly2d_a
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.338 Report
RESPONSE: The data was collected after two back-to-back heat-induced 
single-crystal-to-single-crystal polymerizations involving huge molecular 
motions, which affected the diffraction especially at high angles.
;
_vrf_PLAT026_poly2d_a
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        27% Check 
RESPONSE: The crystal diffracted poorly at higher angles. 
Some data were rejected as poor/high background scattering
during integration and scaling.
;
_vrf_PLAT084_poly2d_a
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The data was collected after two back-to-back heat-induced 
single-crystal-to-single-crystal polymerizations involving huge molecular 
motions, which affected the diffraction especially at high angles.
;
_vrf_PLAT340_poly2d_a
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01244 Ang.  
RESPONSE: The crystal diffracted weakly because of large 
molecular rearrangements during the heat induced
topochemical crystal-to-crystal polymerizations.
;
# end Validation Reply Form
_audit_creation_date               2024-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C22 H24 N10 O4'
_chemical_formula_sum              'C22 H24 N10 O4'
_chemical_formula_weight           492.51
_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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.626(8)
_cell_length_b                     12.386(13)
_cell_length_c                     12.460(13)
_cell_angle_alpha                  105.98(3)
_cell_angle_beta                   97.75(3)
_cell_angle_gamma                  93.00(2)
_cell_volume                       1116(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1228
_cell_measurement_temperature      100
_cell_measurement_theta_max        17.41
_cell_measurement_theta_min        2.76
_shelx_estimated_absorpt_T_max     0.998
_shelx_estimated_absorpt_T_min     0.988
_exptl_absorpt_coefficient_mu      0.106
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6307
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.8458.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.465
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               516
_exptl_crystal_size_max            0.11
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.3375
_diffrn_reflns_av_unetI/netI       0.3416
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              37312
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.875
_diffrn_reflns_theta_min           1.718
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_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             0.0
_diffrn_source_power               0.0
_diffrn_source_voltage             0.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1416
_reflns_number_total               5333
_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 V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_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      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.421
_refine_diff_density_min           -0.433
_refine_diff_density_rms           0.098
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.917
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       341
_refine_ls_number_reflns           5333
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.3440
_refine_ls_R_factor_gt             0.1022
_refine_ls_restrained_S_all        0.917
_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)+(0.1739P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2488
_refine_ls_wR_factor_ref           0.3793
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
2.c Aromatic/amide H refined with riding coordinates:
 N8(H8), N29(H29), N24(H24), N13(H13), C10(H10), C32(H32)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_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 0.3675(8) 0.7436(4) 0.2458(4) 0.0621(17) Uani 1 1 d . . . . .
 O3 O 0.1727(8) 0.5360(5) 0.3135(4) 0.0636(17) Uani 1 1 d . . . . .
 O2 O 0.5332(8) 0.2439(5) 0.0957(4) 0.0651(17) Uani 1 1 d . . . . .
 O4 O -0.0813(7) 0.7965(5) 0.1081(5) 0.075(2) Uani 1 1 d . . . . .
 N3 N 0.3497(8) 0.9709(5) 0.2556(5) 0.0470(17) Uani 1 1 d . . . . .
 N8 N 0.5510(8) 0.7320(5) 0.1176(5) 0.0476(17) Uani 1 1 d . . . . .
 H8 H 0.632587 0.771208 0.096493 0.057 Uiso 1 1 calc R U . . .
 N29 N 0.1624(8) 0.7963(5) 0.0232(5) 0.0515(18) Uani 1 1 d . . . . .
 H29 H 0.236246 0.755800 -0.015853 0.062 Uiso 1 1 calc R U . . .
 N24 N -0.0180(8) 0.6285(5) 0.2208(5) 0.059(2) Uani 1 1 d . . . . .
 H24 H -0.088764 0.683137 0.230108 0.071 Uiso 1 1 calc R U . . .
 N13 N 0.3931(9) 0.3649(5) 0.2177(5) 0.0548(19) Uani 1 1 d . . . . .
 H13 H 0.334579 0.425425 0.231112 0.066 Uiso 1 1 calc R U . . .
 N2 N 0.3258(10) 1.0332(5) 0.3593(5) 0.0569(19) Uani 1 1 d . . . . .
 N1 N 0.1725(10) 1.0775(6) 0.3457(6) 0.065(2) Uani 1 1 d . . . . .
 N17 N 0.8317(12) 0.3170(6) 0.4862(6) 0.070(2) Uani 1 1 d . . . . .
 C11 C 0.4746(9) 0.4175(6) 0.0582(6) 0.0411(19) Uani 1 1 d . . . . .
 C9 C 0.5199(9) 0.6161(6) 0.0590(6) 0.0394(19) Uani 1 1 d . . . . .
 C10 C 0.4977(9) 0.5351(7) 0.1131(6) 0.044(2) Uani 1 1 d . . . . .
 H10 H 0.497740 0.559119 0.192364 0.053 Uiso 1 1 calc R U . . .
 C12 C 0.4669(10) 0.3355(7) 0.1253(6) 0.044(2) Uani 1 1 d . . . . .
 C28 C 0.0286(11) 0.7448(7) 0.0544(6) 0.054(2) Uani 1 1 d . . . . .
 C27 C 0.0169(9) 0.6168(7) 0.0275(7) 0.050(2) Uani 1 1 d . . . . .
 C7 C 0.4694(10) 0.7889(7) 0.2020(6) 0.046(2) Uani 1 1 d . . . . .
 C4 C 0.5173(10) 0.9182(6) 0.2429(7) 0.048(2) Uani 1 1 d . . . . .
 C23 C 0.0746(12) 0.6121(7) 0.3146(7) 0.051(2) Uani 1 1 d . . . . .
 C25 C -0.0094(10) 0.5646(7) 0.1090(7) 0.050(2) Uani 1 1 d . . . . .
 C31 C 0.2122(11) 0.9761(6) 0.1756(7) 0.052(2) Uani 1 1 d . . . . .
 C20 C 0.9617(12) 0.3009(7) 0.5776(7) 0.058(2) Uani 1 1 d . . . . .
 C26 C -0.0290(11) 0.4482(8) 0.0823(7) 0.052(2) Uani 1 1 d . . . . .
 C22 C 0.9324(11) 0.1829(7) 0.5791(6) 0.062(3) Uani 1 1 d . . . . .
 H22A H 1.017443 0.169713 0.639474 0.093 Uiso 1 1 calc R U . . .
 H22B H 0.811002 0.168208 0.592785 0.093 Uiso 1 1 calc R U . . .
 H22C H 0.949093 0.132402 0.506211 0.093 Uiso 1 1 calc R U . . .
 C14 C 0.4072(12) 0.2991(7) 0.2967(7) 0.058(2) Uani 1 1 d . . . . .
 H14A H 0.377700 0.218369 0.254709 0.070 Uiso 1 1 calc R U . . .
 H14B H 0.319046 0.320841 0.348417 0.070 Uiso 1 1 calc R U . . .
 C32 C 0.1033(11) 1.0447(7) 0.2362(8) 0.064(3) Uani 1 1 d . . . . .
 H32 H -0.005664 1.065937 0.204996 0.076 Uiso 1 1 calc R U . . .
 C30 C 0.1875(15) 0.9167(8) 0.0525(8) 0.059(2) Uani 1 1 d . . . . .
 C16 C 0.6551(14) 0.2941(8) 0.4664(8) 0.069(3) Uani 1 1 d . . . . .
 N18 N 0.8891(14) 0.3471(10) 0.3996(8) 0.125(4) Uani 1 1 d . . . . .
 C15 C 0.5917(14) 0.3142(8) 0.3664(8) 0.074(3) Uani 1 1 d . . . . .
 C21 C 1.1477(12) 0.3311(8) 0.5559(8) 0.083(3) Uani 1 1 d . . . . .
 H21A H 1.236229 0.320851 0.616229 0.125 Uiso 1 1 calc R U . . .
 H21B H 1.167230 0.281844 0.483027 0.125 Uiso 1 1 calc R U . . .
 H21C H 1.159160 0.409869 0.554691 0.125 Uiso 1 1 calc R U . . .
 C5 C 0.6120(12) 0.9674(7) 0.1669(9) 0.078(3) Uani 1 1 d . . . . .
 H5A H 0.724062 0.933212 0.157520 0.117 Uiso 1 1 calc R U . . .
 H5B H 0.537077 0.951986 0.093062 0.117 Uiso 1 1 calc R U . . .
 H5C H 0.636893 1.049070 0.200538 0.117 Uiso 1 1 calc R U . . .
 C6 C 0.6296(13) 0.9422(8) 0.3569(8) 0.091(4) Uani 1 1 d . . . . .
 H6A H 0.741285 0.907308 0.348809 0.137 Uiso 1 1 calc R U . . .
 H6B H 0.655305 1.023921 0.389918 0.137 Uiso 1 1 calc R U . . .
 H6C H 0.565460 0.911041 0.406333 0.137 Uiso 1 1 calc R U . . .
 N19 N 0.7448(15) 0.3472(10) 0.3237(8) 0.131(4) Uani 1 1 d . . . . .
 H16 H 0.552(15) 0.269(8) 0.516(9) 0.14(4) Uiso 1 1 d . . . . .
 H30A H 0.087(10) 0.939(5) 0.013(5) 0.034(19) Uiso 1 1 d . . . . .
 H26 H -0.034(8) 0.410(5) 0.128(5) 0.02(2) Uiso 1 1 d . . . . .
 H30B H 0.284(13) 0.953(8) 0.018(8) 0.10(3) 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 C7 1.207(8) . ?
 O3 C23 1.232(9) . ?
 O2 C12 1.248(8) . ?
 O4 C28 1.238(9) . ?
 N3 N2 1.352(8) . ?
 N3 C4 1.473(9) . ?
 N3 C31 1.363(10) . ?
 N8 H8 0.8800 . ?
 N8 C9 1.411(9) . ?
 N8 C7 1.343(9) . ?
 N29 H29 0.8800 . ?
 N29 C28 1.333(10) . ?
 N29 C30 1.430(11) . ?
 N24 H24 0.8800 . ?
 N24 C23 1.353(10) . ?
 N24 C25 1.412(9) . ?
 N13 H13 0.8800 . ?
 N13 C12 1.320(9) . ?
 N13 C14 1.439(9) . ?
 N2 N1 1.327(9) . ?
 N1 C32 1.335(10) . ?
 N17 C20 1.470(11) . ?
 N17 C16 1.336(11) . ?
 N17 N18 1.352(11) . ?
 C11 C9 1.411(10) 2_665 ?
 C11 C10 1.419(10) . ?
 C11 C12 1.485(10) . ?
 C9 C10 1.369(10) . ?
 C10 H10 0.9500 . ?
 C28 C27 1.523(11) . ?
 C27 C25 1.376(11) . ?
 C27 C26 1.401(10) 2_565 ?
 C7 C4 1.549(11) . ?
 C4 C5 1.498(11) . ?
 C4 C6 1.500(11) . ?
 C23 C20 1.541(10) 2_666 ?
 C25 C26 1.382(12) . ?
 C31 C32 1.368(10) . ?
 C31 C30 1.489(11) . ?
 C20 C22 1.473(11) . ?
 C20 C21 1.525(12) . ?
 C26 H26 0.83(5) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C14 C15 1.524(13) . ?
 C32 H32 0.9500 . ?
 C30 H30A 0.95(7) . ?
 C30 H30B 1.04(10) . ?
 C16 C15 1.367(13) . ?
 C16 H16 1.14(11) . ?
 N18 N19 1.351(13) . ?
 C15 N19 1.431(13) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?

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
 N2 N3 C4 118.8(7) . . ?
 N2 N3 C31 110.9(6) . . ?
 C31 N3 C4 130.0(6) . . ?
 C9 N8 H8 116.5 . . ?
 C7 N8 H8 116.5 . . ?
 C7 N8 C9 127.0(6) . . ?
 C28 N29 H29 119.6 . . ?
 C28 N29 C30 120.7(7) . . ?
 C30 N29 H29 119.6 . . ?
 C23 N24 H24 117.6 . . ?
 C23 N24 C25 124.9(7) . . ?
 C25 N24 H24 117.6 . . ?
 C12 N13 H13 119.7 . . ?
 C12 N13 C14 120.6(7) . . ?
 C14 N13 H13 119.7 . . ?
 N1 N2 N3 106.5(6) . . ?
 N2 N1 C32 109.0(6) . . ?
 C16 N17 C20 129.3(8) . . ?
 C16 N17 N18 110.6(9) . . ?
 N18 N17 C20 119.6(9) . . ?
 C9 C11 C10 116.7(7) 2_665 . ?
 C9 C11 C12 122.6(7) 2_665 . ?
 C10 C11 C12 120.3(7) . . ?
 N8 C9 C11 118.4(7) . 2_665 ?
 C10 C9 N8 122.4(6) . . ?
 C10 C9 C11 119.1(7) . 2_665 ?
 C11 C10 H10 117.9 . . ?
 C9 C10 C11 124.1(7) . . ?
 C9 C10 H10 117.9 . . ?
 O2 C12 N13 122.1(7) . . ?
 O2 C12 C11 120.3(7) . . ?
 N13 C12 C11 117.6(7) . . ?
 O4 C28 N29 123.0(8) . . ?
 O4 C28 C27 118.9(8) . . ?
 N29 C28 C27 118.1(7) . . ?
 C25 C27 C28 120.7(7) . . ?
 C25 C27 C26 119.9(8) . 2_565 ?
 C26 C27 C28 119.4(9) 2_565 . ?
 O1 C7 N8 123.1(7) . . ?
 O1 C7 C4 121.1(7) . . ?
 N8 C7 C4 115.8(7) . . ?
 N3 C4 C7 107.2(6) . . ?
 N3 C4 C5 108.4(6) . . ?
 N3 C4 C6 109.2(6) . . ?
 C5 C4 C7 115.9(6) . . ?
 C5 C4 C6 110.1(8) . . ?
 C6 C4 C7 105.9(7) . . ?
 O3 C23 N24 124.0(7) . . ?
 O3 C23 C20 124.7(8) . 2_666 ?
 N24 C23 C20 111.3(8) . 2_666 ?
 C27 C25 N24 120.8(7) . . ?
 C27 C25 C26 120.2(7) . . ?
 C26 C25 N24 118.9(8) . . ?
 N3 C31 C32 103.6(7) . . ?
 N3 C31 C30 127.1(7) . . ?
 C32 C31 C30 129.3(8) . . ?
 N17 C20 C23 104.9(7) . 2_666 ?
 N17 C20 C22 107.6(7) . . ?
 N17 C20 C21 108.4(8) . . ?
 C22 C20 C23 113.9(7) . 2_666 ?
 C22 C20 C21 113.0(7) . . ?
 C21 C20 C23 108.7(6) . 2_666 ?
 C27 C26 H26 114(4) 2_565 . ?
 C25 C26 C27 119.8(9) . 2_565 ?
 C25 C26 H26 126(4) . . ?
 C20 C22 H22A 109.5 . . ?
 C20 C22 H22B 109.5 . . ?
 C20 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 N13 C14 H14A 109.0 . . ?
 N13 C14 H14B 109.0 . . ?
 N13 C14 C15 113.0(7) . . ?
 H14A C14 H14B 107.8 . . ?
 C15 C14 H14A 109.0 . . ?
 C15 C14 H14B 109.0 . . ?
 N1 C32 C31 110.0(8) . . ?
 N1 C32 H32 125.0 . . ?
 C31 C32 H32 125.0 . . ?
 N29 C30 C31 115.6(8) . . ?
 N29 C30 H30A 105(4) . . ?
 N29 C30 H30B 118(5) . . ?
 C31 C30 H30A 112(4) . . ?
 C31 C30 H30B 108(5) . . ?
 H30A C30 H30B 97(7) . . ?
 N17 C16 C15 108.4(9) . . ?
 N17 C16 H16 135(6) . . ?
 C15 C16 H16 117(6) . . ?
 N19 N18 N17 107.6(9) . . ?
 C16 C15 C14 133.4(9) . . ?
 C16 C15 N19 105.8(9) . . ?
 N19 C15 C14 120.6(9) . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 N18 N19 C15 107.5(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 C7 C4 N3 -46.0(10) . . . . ?
 O1 C7 C4 C5 -167.1(8) . . . . ?
 O1 C7 C4 C6 70.5(9) . . . . ?
 O4 C28 C27 C25 -45.1(10) . . . . ?
 O4 C28 C27 C26 133.4(8) . . . 2_565 ?
 N3 N2 N1 C32 -0.6(9) . . . . ?
 N3 C31 C32 N1 -0.3(9) . . . . ?
 N3 C31 C30 N29 64.6(13) . . . . ?
 N8 C9 C10 C11 -176.9(6) . . . . ?
 N8 C7 C4 N3 135.4(7) . . . . ?
 N8 C7 C4 C5 14.3(10) . . . . ?
 N8 C7 C4 C6 -108.2(8) . . . . ?
 N29 C28 C27 C25 131.9(8) . . . . ?
 N29 C28 C27 C26 -49.6(10) . . . 2_565 ?
 N24 C25 C26 C27 -178.6(7) . . . 2_565 ?
 N13 C14 C15 C16 160.6(9) . . . . ?
 N13 C14 C15 N19 -25.7(12) . . . . ?
 N2 N3 C4 C7 117.2(7) . . . . ?
 N2 N3 C4 C5 -117.0(8) . . . . ?
 N2 N3 C4 C6 2.9(10) . . . . ?
 N2 N3 C31 C32 -0.1(9) . . . . ?
 N2 N3 C31 C30 -178.2(8) . . . . ?
 N2 N1 C32 C31 0.6(10) . . . . ?
 N17 C16 C15 C14 176.6(9) . . . . ?
 N17 C16 C15 N19 2.2(11) . . . . ?
 N17 N18 N19 C15 -0.6(13) . . . . ?
 C11 C9 C10 C11 -1.8(11) 2_665 . . . ?
 C9 N8 C7 O1 7.1(12) . . . . ?
 C9 N8 C7 C4 -174.3(6) . . . . ?
 C9 C11 C10 C9 1.7(11) 2_665 . . . ?
 C9 C11 C12 O2 28.5(11) 2_665 . . . ?
 C9 C11 C12 N13 -153.5(7) 2_665 . . . ?
 C10 C11 C12 O2 -144.1(7) . . . . ?
 C10 C11 C12 N13 33.9(10) . . . . ?
 C12 N13 C14 C15 73.7(9) . . . . ?
 C12 C11 C10 C9 174.8(7) . . . . ?
 C28 N29 C30 C31 58.2(11) . . . . ?
 C28 C27 C25 N24 -3.0(11) . . . . ?
 C28 C27 C25 C26 176.7(7) . . . . ?
 C27 C25 C26 C27 1.8(12) . . . 2_565 ?
 C7 N8 C9 C11 142.2(7) . . . 2_665 ?
 C7 N8 C9 C10 -42.7(11) . . . . ?
 C4 N3 N2 N1 175.2(6) . . . . ?
 C4 N3 C31 C32 -174.1(7) . . . . ?
 C4 N3 C31 C30 7.8(13) . . . . ?
 C23 N24 C25 C27 -130.6(9) . . . . ?
 C23 N24 C25 C26 49.7(11) . . . . ?
 C25 N24 C23 O3 -3.0(13) . . . . ?
 C25 N24 C23 C20 178.3(7) . . . 2_666 ?
 C31 N3 N2 N1 0.5(8) . . . . ?
 C31 N3 C4 C7 -69.2(10) . . . . ?
 C31 N3 C4 C5 56.6(10) . . . . ?
 C31 N3 C4 C6 176.5(8) . . . . ?
 C20 N17 C16 C15 -175.0(7) . . . . ?
 C20 N17 N18 N19 175.2(9) . . . . ?
 C26 C27 C25 N24 178.6(7) 2_565 . . . ?
 C26 C27 C25 C26 -1.8(12) 2_565 . . . ?
 C14 N13 C12 O2 8.5(12) . . . . ?
 C14 N13 C12 C11 -169.5(7) . . . . ?
 C14 C15 N19 N18 -176.3(9) . . . . ?
 C32 C31 C30 N29 -112.9(10) . . . . ?
 C30 N29 C28 O4 1.0(12) . . . . ?
 C30 N29 C28 C27 -175.9(7) . . . . ?
 C30 C31 C32 N1 177.7(9) . . . . ?
 C16 N17 C20 C23 -68.8(10) . . . 2_666 ?
 C16 N17 C20 C22 52.7(10) . . . . ?
 C16 N17 C20 C21 175.2(8) . . . . ?
 C16 N17 N18 N19 2.0(13) . . . . ?
 C16 C15 N19 N18 -1.0(13) . . . . ?
 N18 N17 C20 C23 119.4(9) . . . 2_666 ?
 N18 N17 C20 C22 -119.0(9) . . . . ?
 N18 N17 C20 C21 3.5(10) . . . . ?
 N18 N17 C16 C15 -2.7(11) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
