data_try1_a
# start Validation Reply Form
_vrf_RINTA01_try1_a
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data was collected after  heat-induced 
single-crystal-to-single-crystal polymerizations involving huge molecular 
motions, which affected the diffraction especially at high angles.
;
_vrf_PLAT020_try1_a
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.338 Report
RESPONSE: The data was collected after  heat-induced 
single-crystal-to-single-crystal polymerizations involving huge molecular 
motions, which affected the diffraction especially at high angles.
;
_vrf_PLAT026_try1_a
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: The crystal diffracted poorly at higher angles. 
Some data were rejected as poor/high background scattering
during integration and scaling.
;
# end Validation Reply Form
_audit_creation_date               2024-03-02
_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                     7.597(14)
_cell_length_b                     12.34(2)
_cell_length_c                     12.41(2)
_cell_angle_alpha                  105.91(4)
_cell_angle_beta                   97.41(5)
_cell_angle_gamma                  92.91(4)
_cell_volume                       1104(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      621
_cell_measurement_temperature      100
_cell_measurement_theta_max        16.38
_cell_measurement_theta_min        2.76
_shelx_estimated_absorpt_T_max     0.998
_shelx_estimated_absorpt_T_min     0.989
_exptl_absorpt_coefficient_mu      0.108
_exptl_absorpt_correction_T_max    0.8455
_exptl_absorpt_correction_T_min    0.6626
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.7547.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     ?
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.481
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               516
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.3382
_diffrn_reflns_av_unetI/netI       0.3707
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              20877
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.372
_diffrn_reflns_theta_min           2.065
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_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             30.0
_diffrn_source_power               1.5
_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                  1267
_reflns_number_total               4532
_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           0.375
_refine_diff_density_min           -0.325
_refine_diff_density_rms           0.076
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.923
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       333
_refine_ls_number_reflns           4532
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.3255
_refine_ls_R_factor_gt             0.0957
_refine_ls_restrained_S_all        0.923
_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)+(0.1053P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1984
_refine_ls_wR_factor_ref           0.2970
_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:
 C17(H17A,H17B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), N10(H10), C9(H9A), C21(H21), C15(H15), C4(H4A)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C3(H3A,H3B,H3C)
;
_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
 O2 O 0.6330(7) 0.2557(4) 0.7539(4) 0.0575(17) Uani 1 1 d . . . . .
 O3 O 1.0809(6) 0.2029(5) 0.8938(5) 0.0635(19) Uani 1 1 d . . . . .
 O4 O 0.8272(7) 0.4637(5) 0.6858(4) 0.0569(17) Uani 1 1 d . . . . .
 O1 O 0.4682(7) 0.7559(5) 0.9046(5) 0.0569(17) Uani 1 1 d . . . . .
 N6 N 0.6496(8) 0.0286(5) 0.7449(5) 0.0386(17) Uani 1 1 d . . . . .
 N9 N 0.8372(9) 0.2049(6) 0.9777(5) 0.0432(19) Uani 1 1 d . . . . .
 N5 N 0.4473(7) 0.2675(5) 0.8827(5) 0.0397(17) Uani 1 1 d . . . . .
 H5 H 0.366882 0.227590 0.904505 0.048 Uiso 1 1 calc R U . . .
 N4 N 0.6076(8) 0.6346(5) 0.7827(5) 0.0449(18) Uani 1 1 d . . . . .
 H4 H 0.664235 0.572966 0.769048 0.054 Uiso 1 1 calc R U . . .
 N10 N 1.0169(8) 0.3705(5) 0.7796(6) 0.051(2) Uani 1 1 d . . . . .
 H10 H 1.085887 0.314429 0.770227 0.061 Uiso 1 1 calc R U . . .
 N7 N 0.6753(9) -0.0334(6) 0.6415(5) 0.0518(19) Uani 1 1 d . . . . .
 N8 N 0.8287(10) -0.0780(6) 0.6551(6) 0.056(2) Uani 1 1 d . . . . .
 C8 C 0.5254(8) 0.5816(7) 0.9414(6) 0.035(2) Uani 1 1 d . . . . .
 N1 N 0.1667(11) 0.6838(6) 0.5139(6) 0.065(2) Uani 1 1 d . . . . .
 C9 C 0.5015(9) 0.4664(7) 0.8859(6) 0.038(2) Uani 1 1 d . . . . .
 H9A H 0.501954 0.442997 0.806342 0.046 Uiso 1 1 calc R U . . .
 C7 C 0.5340(10) 0.6659(7) 0.8757(6) 0.038(2) Uani 1 1 d . . . . .
 C10 C 0.4771(8) 0.3838(6) 0.9405(6) 0.0313(19) Uani 1 1 d . . . . .
 C11 C 0.5296(9) 0.2121(7) 0.7979(6) 0.039(2) Uani 1 1 d . . . . .
 C16 C 0.7887(10) 0.0236(6) 0.8250(7) 0.043(2) Uani 1 1 d . . . . .
 C21 C 1.0279(9) 0.5534(7) 0.9156(6) 0.046(2) Uani 1 1 d . . . . .
 H21 H 1.046634 0.589028 0.858662 0.055 Uiso 1 1 calc R U . . .
 C12 C 0.4832(10) 0.0818(6) 0.7581(7) 0.043(2) Uani 1 1 d . . . . .
 C18 C 0.9705(11) 0.2559(7) 0.9454(6) 0.047(2) Uani 1 1 d . . . . .
 C19 C 0.9817(9) 0.3826(7) 0.9728(7) 0.043(2) Uani 1 1 d . . . . .
 C20 C 1.0089(9) 0.4361(7) 0.8916(7) 0.043(2) Uani 1 1 d . . . . .
 C15 C 0.8958(10) -0.0444(7) 0.7647(8) 0.054(2) Uani 1 1 d . . . . .
 H15 H 1.004832 -0.065725 0.796203 0.065 Uiso 1 1 calc R U . . .
 C22 C 0.9260(12) 0.3882(8) 0.6867(7) 0.050(2) Uani 1 1 d . . . . .
 C2 C 0.0375(12) 0.6970(7) 0.4226(7) 0.054(3) Uani 1 1 d . . . . .
 C17 C 0.8129(11) 0.0819(7) 0.9486(6) 0.051(2) Uani 1 1 d . . . . .
 H17A H 0.707362 0.059996 0.979735 0.061 Uiso 1 1 calc R U . . .
 H17B H 0.917966 0.054734 0.985884 0.061 Uiso 1 1 calc R U . . .
 C6 C 0.5956(12) 0.7010(7) 0.7034(7) 0.054(2) Uani 1 1 d . . . . .
 H6A H 0.684155 0.678838 0.651223 0.065 Uiso 1 1 calc R U . . .
 H6B H 0.624407 0.782042 0.745077 0.065 Uiso 1 1 calc R U . . .
 C1 C 0.0692(10) 0.8179(7) 0.4219(7) 0.061(3) Uani 1 1 d . . . . .
 H1A H 0.047296 0.868241 0.494116 0.091 Uiso 1 1 calc R U . . .
 H1B H -0.011780 0.831379 0.359664 0.091 Uiso 1 1 calc R U . . .
 H1C H 0.192828 0.833010 0.411418 0.091 Uiso 1 1 calc R U . . .
 C4 C 0.3456(13) 0.7065(8) 0.5338(8) 0.067(3) Uani 1 1 d . . . . .
 H4A H 0.416224 0.733211 0.486828 0.081 Uiso 1 1 calc R U . . .
 N2 N 0.1114(13) 0.6515(9) 0.6001(8) 0.117(4) Uani 1 1 d . . . . .
 C14 C 0.3878(11) 0.0314(7) 0.8349(9) 0.070(3) Uani 1 1 d . . . . .
 H14A H 0.386820 -0.051200 0.809998 0.106 Uiso 1 1 calc R U . . .
 H14B H 0.264959 0.052483 0.831622 0.106 Uiso 1 1 calc R U . . .
 H14C H 0.449587 0.060261 0.912868 0.106 Uiso 1 1 calc R U . . .
 C13 C 0.3711(11) 0.0579(7) 0.6428(8) 0.075(3) Uani 1 1 d . . . . .
 H13A H 0.436362 0.089083 0.593197 0.112 Uiso 1 1 calc R U . . .
 H13B H 0.259041 0.093216 0.650689 0.112 Uiso 1 1 calc R U . . .
 H13C H 0.345451 -0.024042 0.609694 0.112 Uiso 1 1 calc R U . . .
 C5 C 0.4075(15) 0.6842(8) 0.6339(9) 0.071(3) Uani 1 1 d . . . . .
 N3 N 0.2577(16) 0.6511(10) 0.6748(8) 0.134(4) Uani 1 1 d . . . . .
 C3 C -0.1457(11) 0.6686(8) 0.4453(7) 0.078(3) Uani 1 1 d . . . . .
 H3A H -0.156123 0.590599 0.450143 0.117 Uiso 1 1 calc R U . . .
 H3B H -0.234272 0.676023 0.383492 0.117 Uiso 1 1 calc R U . . .
 H3C H -0.166482 0.720462 0.516950 0.117 Uiso 1 1 calc R U . . .
 H9 H 0.761(8) 0.244(5) 1.011(5) 0.03(2) 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
 O2 C11 1.197(8) . ?
 O3 C18 1.227(9) . ?
 O4 C22 1.227(9) . ?
 O1 C7 1.223(8) . ?
 N6 N7 1.346(8) . ?
 N6 C16 1.371(9) . ?
 N6 C12 1.461(9) . ?
 N9 C18 1.326(10) . ?
 N9 C17 1.457(10) . ?
 N9 H9 0.85(6) . ?
 N5 H5 0.8800 . ?
 N5 C10 1.409(9) . ?
 N5 C11 1.335(8) . ?
 N4 H4 0.8800 . ?
 N4 C7 1.318(9) . ?
 N4 C6 1.440(9) . ?
 N10 H10 0.8800 . ?
 N10 C20 1.415(9) . ?
 N10 C22 1.342(10) . ?
 N7 N8 1.325(9) . ?
 N8 C15 1.331(10) . ?
 C8 C9 1.389(10) . ?
 C8 C7 1.491(10) . ?
 C8 C10 1.413(10) 2_667 ?
 N1 C2 1.451(11) . ?
 N1 C4 1.350(11) . ?
 N1 N2 1.346(10) . ?
 C9 H9A 0.9500 . ?
 C9 C10 1.386(10) . ?
 C11 C12 1.553(11) . ?
 C16 C15 1.344(10) . ?
 C16 C17 1.487(10) . ?
 C21 H21 0.9500 . ?
 C21 C19 1.407(10) 2_767 ?
 C21 C20 1.391(11) . ?
 C12 C14 1.508(11) . ?
 C12 C13 1.513(11) . ?
 C18 C19 1.501(11) . ?
 C19 C20 1.377(11) . ?
 C15 H15 0.9500 . ?
 C22 C2 1.538(10) 2_666 ?
 C2 C1 1.501(11) . ?
 C2 C3 1.498(11) . ?
 C17 H17A 0.9900 . ?
 C17 H17B 0.9900 . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C5 1.543(13) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C4 H4A 0.9500 . ?
 C4 C5 1.375(12) . ?
 N2 N3 1.353(12) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C5 N3 1.391(12) . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 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
 N7 N6 C16 110.4(6) . . ?
 N7 N6 C12 119.3(6) . . ?
 C16 N6 C12 130.1(6) . . ?
 C18 N9 C17 120.4(7) . . ?
 C18 N9 H9 119(4) . . ?
 C17 N9 H9 120(4) . . ?
 C10 N5 H5 116.9 . . ?
 C11 N5 H5 116.9 . . ?
 C11 N5 C10 126.2(7) . . ?
 C7 N4 H4 119.9 . . ?
 C7 N4 C6 120.3(7) . . ?
 C6 N4 H4 119.9 . . ?
 C20 N10 H10 117.9 . . ?
 C22 N10 H10 117.9 . . ?
 C22 N10 C20 124.2(7) . . ?
 N8 N7 N6 106.7(6) . . ?
 N7 N8 C15 108.3(7) . . ?
 C9 C8 C7 120.4(7) . . ?
 C9 C8 C10 118.1(7) . 2_667 ?
 C10 C8 C7 121.1(7) 2_667 . ?
 C4 N1 C2 130.0(8) . . ?
 N2 N1 C2 120.1(8) . . ?
 N2 N1 C4 109.8(8) . . ?
 C8 C9 H9A 118.3 . . ?
 C10 C9 C8 123.5(7) . . ?
 C10 C9 H9A 118.3 . . ?
 O1 C7 N4 122.9(8) . . ?
 O1 C7 C8 121.1(7) . . ?
 N4 C7 C8 115.9(7) . . ?
 N5 C10 C8 118.7(7) . 2_667 ?
 C9 C10 N5 122.9(7) . . ?
 C9 C10 C8 118.4(7) . 2_667 ?
 O2 C11 N5 124.8(8) . . ?
 O2 C11 C12 120.4(6) . . ?
 N5 C11 C12 114.9(7) . . ?
 N6 C16 C17 127.2(6) . . ?
 C15 C16 N6 103.5(7) . . ?
 C15 C16 C17 129.3(8) . . ?
 C19 C21 H21 121.2 2_767 . ?
 C20 C21 H21 121.2 . . ?
 C20 C21 C19 117.6(8) . 2_767 ?
 N6 C12 C11 107.8(6) . . ?
 N6 C12 C14 107.9(7) . . ?
 N6 C12 C13 108.8(6) . . ?
 C14 C12 C11 116.5(6) . . ?
 C14 C12 C13 110.4(7) . . ?
 C13 C12 C11 105.2(7) . . ?
 O3 C18 N9 122.2(8) . . ?
 O3 C18 C19 120.2(8) . . ?
 N9 C18 C19 117.6(7) . . ?
 C21 C19 C18 118.9(9) 2_767 . ?
 C20 C19 C21 120.1(8) . 2_767 ?
 C20 C19 C18 120.9(7) . . ?
 C21 C20 N10 118.4(8) . . ?
 C19 C20 N10 119.4(8) . . ?
 C19 C20 C21 122.2(7) . . ?
 N8 C15 C16 111.0(8) . . ?
 N8 C15 H15 124.5 . . ?
 C16 C15 H15 124.5 . . ?
 O4 C22 N10 125.6(7) . . ?
 O4 C22 C2 122.4(9) . 2_666 ?
 N10 C22 C2 112.0(8) . 2_666 ?
 N1 C2 C22 106.7(8) . 2_666 ?
 N1 C2 C1 105.6(7) . . ?
 N1 C2 C3 108.6(8) . . ?
 C1 C2 C22 113.0(7) . 2_666 ?
 C3 C2 C22 109.5(6) . 2_666 ?
 C3 C2 C1 113.0(7) . . ?
 N9 C17 C16 114.7(7) . . ?
 N9 C17 H17A 108.6 . . ?
 N9 C17 H17B 108.6 . . ?
 C16 C17 H17A 108.6 . . ?
 C16 C17 H17B 108.6 . . ?
 H17A C17 H17B 107.6 . . ?
 N4 C6 H6A 109.3 . . ?
 N4 C6 H6B 109.3 . . ?
 N4 C6 C5 111.5(7) . . ?
 H6A C6 H6B 108.0 . . ?
 C5 C6 H6A 109.3 . . ?
 C5 C6 H6B 109.3 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 N1 C4 H4A 126.1 . . ?
 N1 C4 C5 107.9(8) . . ?
 C5 C4 H4A 126.1 . . ?
 N1 N2 N3 107.5(8) . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C4 C5 C6 131.8(9) . . ?
 C4 C5 N3 106.1(10) . . ?
 N3 C5 C6 121.8(10) . . ?
 N2 N3 C5 108.6(9) . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 C2 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 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
 O2 C11 C12 N6 44.6(10) . . . . ?
 O2 C11 C12 C14 166.0(8) . . . . ?
 O2 C11 C12 C13 -71.3(9) . . . . ?
 O3 C18 C19 C21 -130.6(8) . . . 2_767 ?
 O3 C18 C19 C20 46.5(11) . . . . ?
 N6 N7 N8 C15 0.2(9) . . . . ?
 N6 C16 C15 N8 0.6(9) . . . . ?
 N6 C16 C17 N9 -65.2(11) . . . . ?
 N9 C18 C19 C21 50.3(10) . . . 2_767 ?
 N9 C18 C19 C20 -132.6(8) . . . . ?
 N5 C11 C12 N6 -134.9(7) . . . . ?
 N5 C11 C12 C14 -13.6(10) . . . . ?
 N5 C11 C12 C13 109.1(8) . . . . ?
 N4 C6 C5 C4 -162.2(9) . . . . ?
 N4 C6 C5 N3 25.2(12) . . . . ?
 N7 N6 C16 C15 -0.5(8) . . . . ?
 N7 N6 C16 C17 178.8(7) . . . . ?
 N7 N6 C12 C11 -116.3(7) . . . . ?
 N7 N6 C12 C14 117.1(8) . . . . ?
 N7 N6 C12 C13 -2.7(9) . . . . ?
 N7 N8 C15 C16 -0.6(10) . . . . ?
 C8 C9 C10 N5 177.9(6) . . . . ?
 C8 C9 C10 C8 0.6(11) . . . 2_667 ?
 N1 C4 C5 C6 -175.5(9) . . . . ?
 N1 C4 C5 N3 -2.0(11) . . . . ?
 N1 N2 N3 C5 0.0(14) . . . . ?
 C9 C8 C7 O1 143.0(8) . . . . ?
 C9 C8 C7 N4 -33.5(9) . . . . ?
 C7 N4 C6 C5 -74.8(9) . . . . ?
 C7 C8 C9 C10 -174.3(6) . . . . ?
 C10 N5 C11 O2 -5.2(13) . . . . ?
 C10 N5 C11 C12 174.3(6) . . . . ?
 C10 C8 C9 C10 -0.6(11) 2_667 . . . ?
 C10 C8 C7 O1 -30.5(10) 2_667 . . . ?
 C10 C8 C7 N4 153.0(7) 2_667 . . . ?
 C11 N5 C10 C8 -141.7(7) . . . 2_667 ?
 C11 N5 C10 C9 41.0(11) . . . . ?
 C16 N6 N7 N8 0.2(8) . . . . ?
 C16 N6 C12 C11 69.0(10) . . . . ?
 C16 N6 C12 C14 -57.6(10) . . . . ?
 C16 N6 C12 C13 -177.4(8) . . . . ?
 C21 C19 C20 N10 -179.5(6) 2_767 . . . ?
 C21 C19 C20 C21 0.0(12) 2_767 . . . ?
 C12 N6 N7 N8 -175.4(6) . . . . ?
 C12 N6 C16 C15 174.5(7) . . . . ?
 C12 N6 C16 C17 -6.2(13) . . . . ?
 C18 N9 C17 C16 -58.3(10) . . . . ?
 C18 C19 C20 N10 3.4(10) . . . . ?
 C18 C19 C20 C21 -177.0(7) . . . . ?
 C19 C21 C20 N10 179.5(6) 2_767 . . . ?
 C19 C21 C20 C19 0.0(11) 2_767 . . . ?
 C20 N10 C22 O4 1.3(13) . . . . ?
 C20 N10 C22 C2 180.0(7) . . . 2_666 ?
 C15 C16 C17 N9 113.8(10) . . . . ?
 C22 N10 C20 C21 -48.1(10) . . . . ?
 C22 N10 C20 C19 131.5(8) . . . . ?
 C2 N1 C4 C5 177.5(8) . . . . ?
 C2 N1 N2 N3 -177.2(9) . . . . ?
 C17 N9 C18 O3 -2.4(12) . . . . ?
 C17 N9 C18 C19 176.7(7) . . . . ?
 C17 C16 C15 N8 -178.6(8) . . . . ?
 C6 N4 C7 O1 -7.0(12) . . . . ?
 C6 N4 C7 C8 169.4(6) . . . . ?
 C6 C5 N3 N2 175.5(9) . . . . ?
 C4 N1 C2 C22 66.6(10) . . . 2_666 ?
 C4 N1 C2 C1 -53.9(10) . . . . ?
 C4 N1 C2 C3 -175.4(8) . . . . ?
 C4 N1 N2 N3 -1.4(12) . . . . ?
 C4 C5 N3 N2 1.2(13) . . . . ?
 N2 N1 C2 C22 -118.5(9) . . . 2_666 ?
 N2 N1 C2 C1 121.0(9) . . . . ?
 N2 N1 C2 C3 -0.5(11) . . . . ?
 N2 N1 C4 C5 2.2(11) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
