data_hbb4159_m2p_a
# start Validation Reply Form
_vrf_RINTA01_hbb4159_m2p_a
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The data was collected after heat induced 
single-crystal-to-single-crystal polymerization involving
molecular motions, which caused week diffraction at higher angles. 
;
_vrf_PLAT020_hbb4159_m2p_a
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.224 Report
RESPONSE: The data was collected after heat induced 
single-crystal-to-single-crystal polymerization involving
molecular motions, which caused week diffraction at higher angles. 
;
_vrf_PLAT026_hbb4159_m2p_a
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        32% Check 
RESPONSE: The crystal diffracted weekly at higher angles. 
Some data were rejected as poor/high background scattering
during integration and scaling. 
;
# 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                     6.994(7)
_cell_length_b                     13.820(14)
_cell_length_c                     14.080(15)
_cell_angle_alpha                  116.74(3)
_cell_angle_beta                   102.35(3)
_cell_angle_gamma                  95.34(3)
_cell_volume                       1159(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1408
_cell_measurement_temperature      100
_cell_measurement_theta_max        18.84
_cell_measurement_theta_min        2.91
_shelx_estimated_absorpt_T_max     0.998
_shelx_estimated_absorpt_T_min     0.989
_exptl_absorpt_coefficient_mu      0.103
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6004
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.8051.
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      1.411
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_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    0.2243
_diffrn_reflns_av_unetI/netI       0.2610
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.982
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              31745
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.982
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.902
_diffrn_reflns_theta_min           2.913
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.982
_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                  1911
_reflns_number_total               6010
_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 V8.38A (Bruker, 2018)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (Bruker, 2018)'
_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           0.370
_refine_diff_density_min           -0.345
_refine_diff_density_rms           0.070
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.946
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       328
_refine_ls_number_reflns           6010
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.2774
_refine_ls_R_factor_gt             0.0869
_refine_ls_restrained_S_all        0.946
_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)+(0.1044P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1948
_refine_ls_wR_factor_ref           0.2794
_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), C30(H30A,H30B)
2.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C)
2.c Aromatic/amide H refined with riding coordinates:
 N24(H24), N8(H8), N13(H13), N29(H29), C27(H27), C10(H10), C16(H16)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C5(H5A,H5B,H5C)
2.e :
 C32(H32)
;
_atom_sites_solution_hydrogens     geom
_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 1.0671(4) 0.2222(2) 0.3170(3) 0.0426(9) Uani 1 1 d . . . . .
 O4 O 0.6010(5) 0.2732(3) 0.5611(3) 0.0499(9) Uani 1 1 d . . . . .
 N24 N 0.4978(5) 0.2754(3) 0.3672(3) 0.0360(10) Uani 1 1 d . . . . .
 H24 H 0.493461 0.234388 0.400008 0.043 Uiso 1 1 calc R U . . .
 O1 O 1.2071(6) 0.5188(3) 0.7860(3) 0.0599(11) Uani 1 1 d . . . . .
 N8 N 1.0110(6) 0.6108(3) 0.7240(3) 0.0408(10) Uani 1 1 d . . . . .
 H8 H 0.944842 0.664429 0.744360 0.049 Uiso 1 1 calc R U . . .
 O3 O 0.5182(6) 0.2668(3) 0.2060(3) 0.0667(12) Uani 1 1 d . . . . .
 N13 N 0.8986(6) 0.2075(3) 0.4305(3) 0.0430(11) Uani 1 1 d . . . . .
 H13 H 0.856979 0.244169 0.488994 0.052 Uiso 1 1 calc R U . . .
 N29 N 0.4342(6) 0.3766(3) 0.6763(3) 0.0414(10) Uani 1 1 d . . . . .
 H29 H 0.378723 0.434596 0.697411 0.050 Uiso 1 1 calc R U . . .
 N19 N 0.4843(6) 0.0505(3) 0.2823(3) 0.0427(11) Uani 1 1 d . . . . .
 N3 N 0.9918(7) 0.7496(4) 0.9216(4) 0.0603(13) Uani 1 1 d . . . . .
 C25 C 0.5011(6) 0.3881(3) 0.4323(4) 0.0345(11) Uani 1 1 d . . . . .
 C11 C 0.9952(6) 0.3861(3) 0.4474(4) 0.0340(11) Uani 1 1 d . . . . .
 C26 C 0.5091(6) 0.4276(3) 0.5441(4) 0.0344(11) Uani 1 1 d . . . . .
 N18 N 0.3115(7) -0.0025(3) 0.2819(4) 0.0594(13) Uani 1 1 d . . . . .
 N2 N 0.9085(7) 0.7870(4) 0.9938(4) 0.0655(14) Uani 1 1 d . . . . .
 C12 C 0.9918(7) 0.2644(4) 0.3927(4) 0.0381(12) Uani 1 1 d . . . . .
 C27 C 0.5066(7) 0.5387(3) 0.6092(4) 0.0369(12) Uani 1 1 d . . . . .
 H27 H 0.510402 0.564723 0.684699 0.044 Uiso 1 1 calc R U . . .
 C23 C 0.5003(7) 0.2225(4) 0.2614(4) 0.0392(12) Uani 1 1 d . . . . .
 C10 C 1.0022(6) 0.4428(4) 0.5581(4) 0.0386(12) Uani 1 1 d . . . . .
 H10 H 1.004124 0.403403 0.598718 0.046 Uiso 1 1 calc R U . . .
 C20 C 0.4714(7) 0.0953(3) 0.2045(4) 0.0388(12) Uani 1 1 d . . . . .
 C9 C 1.0065(7) 0.5564(4) 0.6120(4) 0.0386(12) Uani 1 1 d . . . . .
 N17 N 0.3562(8) -0.0454(4) 0.3466(4) 0.0635(14) Uani 1 1 d . . . . .
 C28 C 0.5187(7) 0.3540(4) 0.5946(4) 0.0389(12) Uani 1 1 d . . . . .
 C21 C 0.6293(7) 0.0619(4) 0.1418(4) 0.0492(14) Uani 1 1 d . . . . .
 H21A H 0.763661 0.095724 0.194568 0.074 Uiso 1 1 calc R U . . .
 H21B H 0.613803 0.087710 0.086772 0.074 Uiso 1 1 calc R U . . .
 H21C H 0.611236 -0.019078 0.104182 0.074 Uiso 1 1 calc R U . . .
 C15 C 0.6436(8) 0.0387(4) 0.3485(4) 0.0484(14) Uani 1 1 d . . . . .
 C22 C 0.2624(7) 0.0493(4) 0.1221(4) 0.0489(14) Uani 1 1 d . . . . .
 H22A H 0.237610 -0.031934 0.081260 0.073 Uiso 1 1 calc R U . . .
 H22B H 0.252972 0.078378 0.069762 0.073 Uiso 1 1 calc R U . . .
 H22C H 0.162186 0.071759 0.162339 0.073 Uiso 1 1 calc R U . . .
 C14 C 0.8622(8) 0.0871(3) 0.3794(4) 0.0487(14) Uani 1 1 d . . . . .
 H14A H 0.938824 0.065676 0.431967 0.058 Uiso 1 1 calc R U . . .
 H14B H 0.909060 0.057249 0.312202 0.058 Uiso 1 1 calc R U . . .
 C7 C 1.1044(8) 0.5896(4) 0.8020(4) 0.0493(14) Uani 1 1 d . . . . .
 C30 C 0.4286(8) 0.3111(4) 0.7319(4) 0.0501(14) Uani 1 1 d . . . . .
 H30A H 0.516666 0.257825 0.709502 0.060 Uiso 1 1 calc R U . . .
 H30B H 0.481076 0.360549 0.813123 0.060 Uiso 1 1 calc R U . . .
 N1 N 0.8294(9) 0.8286(5) 1.0599(5) 0.0917(19) Uani 1 1 d . . . . .
 C4 C 1.0738(10) 0.6520(5) 0.9162(4) 0.0616(17) Uani 1 1 d . . . . .
 C31 C 0.2287(10) 0.2511(4) 0.7061(5) 0.0593(16) Uani 1 1 d . . . . .
 C16 C 0.5597(9) -0.0206(4) 0.3890(5) 0.0615(16) Uani 1 1 d . . . . .
 H16 H 0.631181 -0.041841 0.439383 0.074 Uiso 1 1 calc R U . . .
 C32 C 0.0627(11) 0.2036(5) 0.6884(5) 0.0729(19) Uani 1 1 d . . . . .
 H32 H -0.069197 0.165761 0.674323 0.087 Uiso 1 1 calc R U . . .
 C6 C 0.9285(15) 0.5739(6) 0.9267(6) 0.121(3) Uani 1 1 d . . . . .
 H6A H 0.986381 0.510834 0.922858 0.181 Uiso 1 1 calc R U . . .
 H6B H 0.899499 0.612536 0.998084 0.181 Uiso 1 1 calc R U . . .
 H6C H 0.804062 0.547172 0.866108 0.181 Uiso 1 1 calc R U . . .
 C5 C 1.2739(12) 0.6911(7) 1.0027(5) 0.146(4) Uani 1 1 d . . . . .
 H5A H 1.362647 0.743859 0.994001 0.218 Uiso 1 1 calc R U . . .
 H5B H 1.334125 0.627306 0.993369 0.218 Uiso 1 1 calc R U . . .
 H5C H 1.254976 0.727475 1.076856 0.218 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
 O2 C12 1.221(5) . ?
 O4 C28 1.249(5) . ?
 N24 H24 0.8800 . ?
 N24 C25 1.402(5) . ?
 N24 C23 1.337(6) . ?
 O1 C7 1.235(6) . ?
 N8 H8 0.8800 . ?
 N8 C9 1.401(6) . ?
 N8 C7 1.318(6) . ?
 O3 C23 1.207(6) . ?
 N13 H13 0.8800 . ?
 N13 C12 1.324(6) . ?
 N13 C14 1.455(6) . ?
 N29 H29 0.8800 . ?
 N29 C28 1.330(6) . ?
 N29 C30 1.441(6) . ?
 N19 N18 1.352(5) . ?
 N19 C20 1.473(6) . ?
 N19 C15 1.365(6) . ?
 N3 N2 1.216(6) . ?
 N3 C4 1.491(7) . ?
 C25 C26 1.400(6) . ?
 C25 C27 1.377(6) 2_666 ?
 C11 C12 1.498(6) . ?
 C11 C10 1.380(6) . ?
 C11 C9 1.387(6) 2_766 ?
 C26 C27 1.394(6) . ?
 C26 C28 1.480(6) . ?
 N18 N17 1.294(6) . ?
 N2 N1 1.140(6) . ?
 C27 H27 0.9500 . ?
 C23 C20 1.540(6) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.397(6) . ?
 C20 C21 1.535(6) . ?
 C20 C22 1.524(6) . ?
 N17 C16 1.364(7) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C15 C14 1.496(7) . ?
 C15 C16 1.348(7) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C7 C4 1.519(7) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C31 1.439(8) . ?
 C4 C6 1.491(9) . ?
 C4 C5 1.507(9) . ?
 C31 C32 1.195(8) . ?
 C16 H16 0.9500 . ?
 C32 H32 0.9500 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 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
 C25 N24 H24 116.0 . . ?
 C23 N24 H24 116.0 . . ?
 C23 N24 C25 128.0(4) . . ?
 C9 N8 H8 116.8 . . ?
 C7 N8 H8 116.8 . . ?
 C7 N8 C9 126.4(4) . . ?
 C12 N13 H13 118.6 . . ?
 C12 N13 C14 122.8(4) . . ?
 C14 N13 H13 118.6 . . ?
 C28 N29 H29 118.3 . . ?
 C28 N29 C30 123.5(4) . . ?
 C30 N29 H29 118.3 . . ?
 N18 N19 C20 117.5(4) . . ?
 N18 N19 C15 109.8(4) . . ?
 C15 N19 C20 132.1(4) . . ?
 N2 N3 C4 113.0(5) . . ?
 C26 C25 N24 118.5(4) . . ?
 C27 C25 N24 123.0(4) 2_666 . ?
 C27 C25 C26 118.5(4) 2_666 . ?
 C10 C11 C12 120.3(5) . . ?
 C10 C11 C9 119.2(4) . 2_766 ?
 C9 C11 C12 120.5(4) 2_766 . ?
 C25 C26 C28 121.6(4) . . ?
 C27 C26 C25 119.3(4) . . ?
 C27 C26 C28 119.1(4) . . ?
 N17 N18 N19 108.0(4) . . ?
 N1 N2 N3 174.8(6) . . ?
 O2 C12 N13 123.6(4) . . ?
 O2 C12 C11 121.1(5) . . ?
 N13 C12 C11 115.4(4) . . ?
 C25 C27 C26 122.2(5) 2_666 . ?
 C25 C27 H27 118.9 2_666 . ?
 C26 C27 H27 118.9 . . ?
 N24 C23 C20 117.8(5) . . ?
 O3 C23 N24 124.8(4) . . ?
 O3 C23 C20 117.4(4) . . ?
 C11 C10 H10 119.1 . . ?
 C11 C10 C9 121.9(5) . . ?
 C9 C10 H10 119.1 . . ?
 N19 C20 C23 113.4(4) . . ?
 N19 C20 C21 110.0(4) . . ?
 N19 C20 C22 109.0(4) . . ?
 C21 C20 C23 108.6(4) . . ?
 C22 C20 C23 105.9(4) . . ?
 C22 C20 C21 109.7(4) . . ?
 C11 C9 N8 120.8(4) 2_766 . ?
 C11 C9 C10 119.0(4) 2_766 . ?
 C10 C9 N8 120.2(5) . . ?
 N18 N17 C16 108.4(5) . . ?
 O4 C28 N29 121.4(5) . . ?
 O4 C28 C26 121.3(4) . . ?
 N29 C28 C26 117.3(4) . . ?
 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 . . ?
 N19 C15 C14 129.4(5) . . ?
 C16 C15 N19 104.3(5) . . ?
 C16 C15 C14 126.1(6) . . ?
 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 C15 110.5(4) . . ?
 N13 C14 H14A 109.5 . . ?
 N13 C14 H14B 109.5 . . ?
 C15 C14 H14A 109.5 . . ?
 C15 C14 H14B 109.5 . . ?
 H14A C14 H14B 108.1 . . ?
 O1 C7 N8 123.8(5) . . ?
 O1 C7 C4 118.6(5) . . ?
 N8 C7 C4 117.5(5) . . ?
 N29 C30 H30A 109.2 . . ?
 N29 C30 H30B 109.2 . . ?
 H30A C30 H30B 107.9 . . ?
 C31 C30 N29 112.0(4) . . ?
 C31 C30 H30A 109.2 . . ?
 C31 C30 H30B 109.2 . . ?
 N3 C4 C7 107.4(5) . . ?
 N3 C4 C6 111.3(5) . . ?
 N3 C4 C5 109.8(5) . . ?
 C6 C4 C7 107.1(5) . . ?
 C6 C4 C5 112.4(7) . . ?
 C5 C4 C7 108.7(5) . . ?
 C32 C31 C30 177.7(7) . . ?
 N17 C16 H16 125.2 . . ?
 C15 C16 N17 109.5(6) . . ?
 C15 C16 H16 125.2 . . ?
 C31 C32 H32 180.0 . . ?
 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 . . ?
 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 . . ?

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
 N24 C25 C26 C27 -178.1(4) . . . . ?
 N24 C25 C26 C28 1.4(6) . . . . ?
 N24 C23 C20 N19 -11.5(6) . . . . ?
 N24 C23 C20 C21 -134.1(4) . . . . ?
 N24 C23 C20 C22 108.1(5) . . . . ?
 O1 C7 C4 N3 165.9(5) . . . . ?
 O1 C7 C4 C6 -74.4(7) . . . . ?
 O1 C7 C4 C5 47.2(8) . . . . ?
 N8 C7 C4 N3 -17.3(7) . . . . ?
 N8 C7 C4 C6 102.4(6) . . . . ?
 N8 C7 C4 C5 -136.0(6) . . . . ?
 O3 C23 C20 N19 170.5(5) . . . . ?
 O3 C23 C20 C21 47.9(6) . . . . ?
 O3 C23 C20 C22 -69.9(6) . . . . ?
 N19 N18 N17 C16 -0.3(6) . . . . ?
 N19 C15 C14 N13 56.4(7) . . . . ?
 N19 C15 C16 N17 1.2(5) . . . . ?
 C25 N24 C23 O3 4.7(8) . . . . ?
 C25 N24 C23 C20 -173.2(4) . . . . ?
 C25 C26 C27 C25 -0.8(7) . . . 2_666 ?
 C25 C26 C28 O4 30.3(7) . . . . ?
 C25 C26 C28 N29 -149.0(4) . . . . ?
 C11 C10 C9 N8 179.2(4) . . . . ?
 C11 C10 C9 C11 -0.4(7) . . . 2_766 ?
 N18 N19 C20 C23 106.1(4) . . . . ?
 N18 N19 C20 C21 -132.1(4) . . . . ?
 N18 N19 C20 C22 -11.7(5) . . . . ?
 N18 N19 C15 C14 -176.4(4) . . . . ?
 N18 N19 C15 C16 -1.3(5) . . . . ?
 N18 N17 C16 C15 -0.6(6) . . . . ?
 N2 N3 C4 C7 160.1(5) . . . . ?
 N2 N3 C4 C6 43.2(7) . . . . ?
 N2 N3 C4 C5 -81.9(7) . . . . ?
 C12 N13 C14 C15 -124.4(5) . . . . ?
 C12 C11 C10 C9 179.7(4) . . . . ?
 C27 C25 C26 C27 0.8(7) 2_666 . . . ?
 C27 C25 C26 C28 -179.7(4) 2_666 . . . ?
 C27 C26 C28 O4 -150.2(4) . . . . ?
 C27 C26 C28 N29 30.6(6) . . . . ?
 C23 N24 C25 C26 -176.4(4) . . . . ?
 C23 N24 C25 C27 4.8(7) . . . 2_666 ?
 C10 C11 C12 O2 -149.0(4) . . . . ?
 C10 C11 C12 N13 32.5(6) . . . . ?
 C20 N19 N18 N17 173.4(4) . . . . ?
 C20 N19 C15 C14 12.8(8) . . . . ?
 C20 N19 C15 C16 -172.1(4) . . . . ?
 C9 N8 C7 O1 2.0(8) . . . . ?
 C9 N8 C7 C4 -174.6(5) . . . . ?
 C9 C11 C12 O2 30.4(7) 2_766 . . . ?
 C9 C11 C12 N13 -148.1(4) 2_766 . . . ?
 C9 C11 C10 C9 0.4(7) 2_766 . . . ?
 C28 N29 C30 C31 -110.9(5) . . . . ?
 C28 C26 C27 C25 179.7(4) . . . 2_666 ?
 C15 N19 N18 N17 1.1(5) . . . . ?
 C15 N19 C20 C23 -83.7(6) . . . . ?
 C15 N19 C20 C21 38.1(6) . . . . ?
 C15 N19 C20 C22 158.5(4) . . . . ?
 C14 N13 C12 O2 -5.2(7) . . . . ?
 C14 N13 C12 C11 173.3(4) . . . . ?
 C14 C15 C16 N17 176.4(4) . . . . ?
 C7 N8 C9 C11 -144.9(5) . . . 2_766 ?
 C7 N8 C9 C10 35.6(7) . . . . ?
 C30 N29 C28 O4 -0.4(7) . . . . ?
 C30 N29 C28 C26 178.8(4) . . . . ?
 C16 C15 C14 N13 -117.7(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
