data_try21_a
_audit_creation_date               2024-02-13
_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           '2(C11 H12 N5 O2)'
_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                     7.108(5)
_cell_length_b                     13.864(9)
_cell_length_c                     13.961(9)
_cell_angle_alpha                  115.481(18)
_cell_angle_beta                   101.63(2)
_cell_angle_gamma                  92.63(2)
_cell_volume                       1202.7(13)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1618
_cell_measurement_temperature      100
_cell_measurement_theta_max        18.54
_cell_measurement_theta_min        2.82
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.099
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6393
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.8573.
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      1.360
_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    0.1746
_diffrn_reflns_av_unetI/netI       0.1799
_diffrn_reflns_Laue_measured_fraction_full  1.000
_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         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              32312
_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           27.878
_diffrn_reflns_theta_min           1.667
_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                  2351
_reflns_number_total               5739
_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           0.545
_refine_diff_density_min           -0.317
_refine_diff_density_rms           0.078
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.990
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       329
_refine_ls_number_reflns           5739
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.2090
_refine_ls_R_factor_gt             0.0826
_refine_ls_restrained_S_all        0.990
_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)+(0.1168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1990
_refine_ls_wR_factor_ref           0.2616
_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:
 C14A(H14A,H14B), C14B(H14C,H14D)
2.b Aromatic/amide H refined with riding coordinates:
 N8B(H8B), N8A(H8A), N13A(H13A), N13B(H13B), C10A(H10A), C11B(H11B)
2.c Idealised Me refined as rotating group:
 C6B(H6BA,H6BB,H6BC), C5B(H5BA,H5BB,H5BC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,
 H6AC)
2.d :
 C16A(H16A), C16B(H16B)
;
_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
 O2A O 0.4238(4) 0.6769(2) 0.7707(2) 0.0294(7) Uani 1 1 d . . . . .
 O2B O -0.0703(4) 0.4401(2) 0.7267(2) 0.0338(8) Uani 1 1 d . . . . .
 O1A O 0.3376(5) 0.2190(2) 0.4817(2) 0.0372(8) Uani 1 1 d . . . . .
 N8B N -0.0085(5) 0.6328(2) 0.7182(2) 0.0251(8) Uani 1 1 d . . . . .
 H8B H -0.039727 0.599564 0.755449 0.030 Uiso 1 1 calc R U . . .
 O1B O 0.0524(5) 0.8009(2) 0.7299(2) 0.0480(9) Uani 1 1 d . . . . .
 N8A N 0.5057(5) 0.2770(2) 0.3893(3) 0.0279(8) Uani 1 1 d . . . . .
 H8A H 0.565191 0.255142 0.335752 0.033 Uiso 1 1 calc R U . . .
 N13A N 0.5866(5) 0.5497(3) 0.7893(3) 0.0294(9) Uani 1 1 d . . . . .
 H13A H 0.647507 0.494363 0.760166 0.035 Uiso 1 1 calc R U . . .
 N13B N 0.1038(5) 0.3218(3) 0.6276(3) 0.0338(9) Uani 1 1 d . . . . .
 H13B H 0.154887 0.299779 0.570645 0.041 Uiso 1 1 calc R U . . .
 N2B N 0.0408(6) 0.7352(3) 1.0237(3) 0.0400(10) Uani 1 1 d . . . . .
 N3B N 0.0250(6) 0.7028(3) 0.9260(3) 0.0410(10) Uani 1 1 d . . . . .
 N3A N 0.5204(6) 0.0782(3) 0.2480(3) 0.0425(11) Uani 1 1 d . . . . .
 C9B C -0.0052(5) 0.5665(3) 0.6088(3) 0.0224(9) Uani 1 1 d . . . . .
 C9A C 0.5004(6) 0.3886(3) 0.4442(3) 0.0232(9) Uani 1 1 d . . . . .
 C10A C 0.5065(6) 0.4382(3) 0.5548(3) 0.0236(9) Uani 1 1 d . . . . .
 H10A H 0.511776 0.395455 0.592935 0.028 Uiso 1 1 calc R U . . .
 C10B C 0.0028(6) 0.4552(3) 0.5726(3) 0.0243(9) Uani 1 1 d . . . . .
 N2A N 0.6139(7) 0.0083(4) 0.2086(4) 0.0525(12) Uani 1 1 d . . . . .
 C12A C 0.5035(6) 0.5973(3) 0.7302(3) 0.0248(9) Uani 1 1 d . . . . .
 C11B C 0.0071(6) 0.3915(3) 0.4657(3) 0.0242(9) Uani 1 1 d . . . . .
 H11B H 0.011622 0.316507 0.442032 0.029 Uiso 1 1 calc R U . . .
 C11A C 0.5053(6) 0.5479(3) 0.6115(3) 0.0249(9) Uani 1 1 d . . . . .
 C12B C 0.0071(6) 0.4052(3) 0.6485(3) 0.0263(10) Uani 1 1 d . . . . .
 C7B C 0.0309(7) 0.7414(3) 0.7720(3) 0.0310(10) Uani 1 1 d . . . . .
 C7A C 0.4281(6) 0.2004(3) 0.4111(4) 0.0289(10) Uani 1 1 d . . . . .
 C4B C 0.0445(7) 0.7922(3) 0.8945(3) 0.0322(11) Uani 1 1 d . . . . .
 C6B C 0.2438(7) 0.8623(3) 0.9556(3) 0.0370(11) Uani 1 1 d . . . . .
 H6BA H 0.251373 0.898844 1.034218 0.055 Uiso 1 1 calc R U . . .
 H6BB H 0.261510 0.916389 0.929218 0.055 Uiso 1 1 calc R U . . .
 H6BC H 0.345997 0.816505 0.942282 0.055 Uiso 1 1 calc R U . . .
 N1B N 0.0520(7) 0.7569(3) 1.1131(4) 0.0576(13) Uani 1 1 d . . . . .
 C4A C 0.4685(7) 0.0864(3) 0.3485(3) 0.0330(11) Uani 1 1 d . . . . .
 C5B C -0.1215(7) 0.8574(4) 0.9169(4) 0.0418(12) Uani 1 1 d . . . . .
 H5BA H -0.245682 0.809127 0.878856 0.063 Uiso 1 1 calc R U . . .
 H5BB H -0.113902 0.912139 0.890397 0.063 Uiso 1 1 calc R U . . .
 H5BC H -0.111819 0.893049 0.995770 0.063 Uiso 1 1 calc R U . . .
 C14A C 0.5752(7) 0.5902(4) 0.9023(3) 0.0397(12) Uani 1 1 d . . . . .
 H14A H 0.612033 0.669758 0.939166 0.048 Uiso 1 1 calc R U . . .
 H14B H 0.438747 0.574299 0.903528 0.048 Uiso 1 1 calc R U . . .
 C14B C 0.1286(8) 0.2652(4) 0.6954(4) 0.0478(13) Uani 1 1 d . . . . .
 H14C H 0.064457 0.299178 0.756134 0.057 Uiso 1 1 calc R U . . .
 H14D H 0.066306 0.188969 0.650974 0.057 Uiso 1 1 calc R U . . .
 N1A N 0.7043(9) -0.0549(4) 0.1635(4) 0.0816(18) Uani 1 1 d . . . . .
 C15B C 0.3342(10) 0.2692(4) 0.7399(4) 0.0559(16) Uani 1 1 d . . . . .
 C15A C 0.6969(8) 0.5456(4) 0.9639(4) 0.0480(13) Uani 1 1 d . . . . .
 C5A C 0.2786(8) 0.0071(4) 0.3152(4) 0.0578(16) Uani 1 1 d . . . . .
 H5AA H 0.183011 0.014790 0.258590 0.087 Uiso 1 1 calc R U . . .
 H5AB H 0.225994 0.023836 0.379413 0.087 Uiso 1 1 calc R U . . .
 H5AC H 0.307010 -0.067220 0.286748 0.087 Uiso 1 1 calc R U . . .
 C6A C 0.6318(8) 0.0671(4) 0.4230(4) 0.0535(15) Uani 1 1 d . . . . .
 H6AA H 0.649351 -0.009091 0.388938 0.080 Uiso 1 1 calc R U . . .
 H6AB H 0.599813 0.084968 0.493276 0.080 Uiso 1 1 calc R U . . .
 H6AC H 0.752138 0.112738 0.435238 0.080 Uiso 1 1 calc R U . . .
 C16A C 0.7983(8) 0.5141(4) 1.0217(4) 0.0564(15) Uani 1 1 d . . . . .
 H16A H 0.878078 0.489289 1.067156 0.068 Uiso 1 1 calc R U . . .
 C16B C 0.5026(12) 0.2754(5) 0.7744(6) 0.086(2) Uani 1 1 d . . . . .
 H16B H 0.638081 0.280466 0.802126 0.103 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
 O2A C12A 1.229(5) . ?
 O2B C12B 1.241(5) . ?
 O1A C7A 1.227(5) . ?
 N8B H8B 0.8800 . ?
 N8B C9B 1.410(5) . ?
 N8B C7B 1.346(5) . ?
 O1B C7B 1.221(5) . ?
 N8A H8A 0.8800 . ?
 N8A C9A 1.407(5) . ?
 N8A C7A 1.347(5) . ?
 N13A H13A 0.8800 . ?
 N13A C12A 1.331(5) . ?
 N13A C14A 1.451(5) . ?
 N13B H13B 0.8800 . ?
 N13B C12B 1.326(5) . ?
 N13B C14B 1.459(5) . ?
 N2B N3B 1.217(5) . ?
 N2B N1B 1.135(5) . ?
 N3B C4B 1.493(5) . ?
 N3A N2A 1.195(6) . ?
 N3A C4A 1.482(5) . ?
 C9B C10B 1.410(5) . ?
 C9B C11B 1.392(5) 2_566 ?
 C9A C10A 1.384(5) . ?
 C9A C11A 1.400(5) 2_666 ?
 C10A H10A 0.9500 . ?
 C10A C11A 1.381(5) . ?
 C10B C11B 1.377(5) . ?
 C10B C12B 1.492(5) . ?
 N2A N1A 1.148(6) . ?
 C12A C11A 1.500(6) . ?
 C11B H11B 0.9500 . ?
 C7B C4B 1.524(6) . ?
 C7A C4A 1.515(6) . ?
 C4B C6B 1.534(6) . ?
 C4B C5B 1.520(6) . ?
 C6B H6BA 0.9800 . ?
 C6B H6BB 0.9800 . ?
 C6B H6BC 0.9800 . ?
 C4A C5A 1.555(6) . ?
 C4A C6A 1.511(7) . ?
 C5B H5BA 0.9800 . ?
 C5B H5BB 0.9800 . ?
 C5B H5BC 0.9800 . ?
 C14A H14A 0.9900 . ?
 C14A H14B 0.9900 . ?
 C14A C15A 1.440(7) . ?
 C14B H14C 0.9900 . ?
 C14B H14D 0.9900 . ?
 C14B C15B 1.456(8) . ?
 C15B C16B 1.181(9) . ?
 C15A C16A 1.209(7) . ?
 C5A H5AA 0.9800 . ?
 C5A H5AB 0.9800 . ?
 C5A H5AC 0.9800 . ?
 C6A H6AA 0.9800 . ?
 C6A H6AB 0.9800 . ?
 C6A H6AC 0.9800 . ?
 C16A H16A 0.9500 . ?
 C16B H16B 0.9500 . ?

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
 C9B N8B H8B 116.5 . . ?
 C7B N8B H8B 116.5 . . ?
 C7B N8B C9B 127.1(3) . . ?
 C9A N8A H8A 116.9 . . ?
 C7A N8A H8A 116.9 . . ?
 C7A N8A C9A 126.1(4) . . ?
 C12A N13A H13A 120.4 . . ?
 C12A N13A C14A 119.1(4) . . ?
 C14A N13A H13A 120.4 . . ?
 C12B N13B H13B 118.8 . . ?
 C12B N13B C14B 122.4(4) . . ?
 C14B N13B H13B 118.8 . . ?
 N1B N2B N3B 174.4(5) . . ?
 N2B N3B C4B 112.9(4) . . ?
 N2A N3A C4A 115.6(4) . . ?
 C10B C9B N8B 120.2(3) . . ?
 C11B C9B N8B 121.4(3) 2_566 . ?
 C11B C9B C10B 118.3(3) 2_566 . ?
 C10A C9A N8A 120.7(3) . . ?
 C10A C9A C11A 118.7(4) . 2_666 ?
 C11A C9A N8A 120.5(3) 2_666 . ?
 C9A C10A H10A 118.9 . . ?
 C11A C10A C9A 122.2(4) . . ?
 C11A C10A H10A 118.9 . . ?
 C9B C10B C12B 121.0(3) . . ?
 C11B C10B C9B 119.6(4) . . ?
 C11B C10B C12B 119.3(4) . . ?
 N1A N2A N3A 173.3(5) . . ?
 O2A C12A N13A 121.3(4) . . ?
 O2A C12A C11A 121.2(4) . . ?
 N13A C12A C11A 117.5(4) . . ?
 C9B C11B H11B 119.0 2_566 . ?
 C10B C11B C9B 122.0(4) . 2_566 ?
 C10B C11B H11B 119.0 . . ?
 C9A C11A C12A 120.7(3) 2_666 . ?
 C10A C11A C9A 119.1(4) . 2_666 ?
 C10A C11A C12A 120.2(4) . . ?
 O2B C12B N13B 122.4(4) . . ?
 O2B C12B C10B 122.8(4) . . ?
 N13B C12B C10B 114.8(4) . . ?
 N8B C7B C4B 116.3(4) . . ?
 O1B C7B N8B 125.2(4) . . ?
 O1B C7B C4B 118.5(4) . . ?
 O1A C7A N8A 123.9(4) . . ?
 O1A C7A C4A 119.2(4) . . ?
 N8A C7A C4A 116.8(4) . . ?
 N3B C4B C7B 107.8(3) . . ?
 N3B C4B C6B 109.7(4) . . ?
 N3B C4B C5B 109.9(4) . . ?
 C7B C4B C6B 108.8(4) . . ?
 C5B C4B C7B 108.4(4) . . ?
 C5B C4B C6B 112.2(4) . . ?
 C4B C6B H6BA 109.5 . . ?
 C4B C6B H6BB 109.5 . . ?
 C4B C6B H6BC 109.5 . . ?
 H6BA C6B H6BB 109.5 . . ?
 H6BA C6B H6BC 109.5 . . ?
 H6BB C6B H6BC 109.5 . . ?
 N3A C4A C7A 107.9(3) . . ?
 N3A C4A C5A 108.8(4) . . ?
 N3A C4A C6A 112.3(4) . . ?
 C7A C4A C5A 108.1(4) . . ?
 C6A C4A C7A 107.4(4) . . ?
 C6A C4A C5A 112.1(4) . . ?
 C4B C5B H5BA 109.5 . . ?
 C4B C5B H5BB 109.5 . . ?
 C4B C5B H5BC 109.5 . . ?
 H5BA C5B H5BB 109.5 . . ?
 H5BA C5B H5BC 109.5 . . ?
 H5BB C5B H5BC 109.5 . . ?
 N13A C14A H14A 108.6 . . ?
 N13A C14A H14B 108.6 . . ?
 H14A C14A H14B 107.6 . . ?
 C15A C14A N13A 114.5(4) . . ?
 C15A C14A H14A 108.6 . . ?
 C15A C14A H14B 108.6 . . ?
 N13B C14B H14C 109.6 . . ?
 N13B C14B H14D 109.6 . . ?
 H14C C14B H14D 108.1 . . ?
 C15B C14B N13B 110.4(4) . . ?
 C15B C14B H14C 109.6 . . ?
 C15B C14B H14D 109.6 . . ?
 C16B C15B C14B 177.3(6) . . ?
 C16A C15A C14A 175.7(6) . . ?
 C4A C5A H5AA 109.5 . . ?
 C4A C5A H5AB 109.5 . . ?
 C4A C5A H5AC 109.5 . . ?
 H5AA C5A H5AB 109.5 . . ?
 H5AA C5A H5AC 109.5 . . ?
 H5AB C5A H5AC 109.5 . . ?
 C4A C6A H6AA 109.5 . . ?
 C4A C6A H6AB 109.5 . . ?
 C4A C6A H6AC 109.5 . . ?
 H6AA C6A H6AB 109.5 . . ?
 H6AA C6A H6AC 109.5 . . ?
 H6AB C6A H6AC 109.5 . . ?
 C15A C16A H16A 180.0 . . ?
 C15B C16B H16B 180.0 . . ?

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
 O2A C12A C11A C9A 29.1(6) . . . 2_666 ?
 O2A C12A C11A C10A -149.0(4) . . . . ?
 O1A C7A C4A N3A 162.2(4) . . . . ?
 O1A C7A C4A C5A 44.7(5) . . . . ?
 O1A C7A C4A C6A -76.5(5) . . . . ?
 N8B C9B C10B C11B -179.6(3) . . . . ?
 N8B C9B C10B C12B 0.2(6) . . . . ?
 N8B C7B C4B N3B 4.6(5) . . . . ?
 N8B C7B C4B C6B 123.5(4) . . . . ?
 N8B C7B C4B C5B -114.3(4) . . . . ?
 O1B C7B C4B N3B -176.7(4) . . . . ?
 O1B C7B C4B C6B -57.9(6) . . . . ?
 O1B C7B C4B C5B 64.4(5) . . . . ?
 N8A C9A C10A C11A 178.8(4) . . . . ?
 N8A C7A C4A N3A -21.7(5) . . . . ?
 N8A C7A C4A C5A -139.2(4) . . . . ?
 N8A C7A C4A C6A 99.7(5) . . . . ?
 N13A C12A C11A C9A -152.9(4) . . . 2_666 ?
 N13A C12A C11A C10A 29.1(6) . . . . ?
 N2B N3B C4B C7B 177.6(4) . . . . ?
 N2B N3B C4B C6B 59.3(5) . . . . ?
 N2B N3B C4B C5B -64.5(5) . . . . ?
 C9B N8B C7B O1B 9.8(7) . . . . ?
 C9B N8B C7B C4B -171.7(4) . . . . ?
 C9B C10B C11B C9B 0.4(7) . . . 2_566 ?
 C9B C10B C12B O2B 29.7(6) . . . . ?
 C9B C10B C12B N13B -149.0(4) . . . . ?
 C9A N8A C7A O1A 1.7(7) . . . . ?
 C9A N8A C7A C4A -174.2(4) . . . . ?
 C9A C10A C11A C9A -0.6(7) . . . 2_666 ?
 C9A C10A C11A C12A 177.4(4) . . . . ?
 N2A N3A C4A C7A 157.1(4) . . . . ?
 N2A N3A C4A C5A -85.8(5) . . . . ?
 N2A N3A C4A C6A 38.8(6) . . . . ?
 C12A N13A C14A C15A -169.9(4) . . . . ?
 C11B C9B C10B C11B -0.4(6) 2_566 . . . ?
 C11B C9B C10B C12B 179.4(4) 2_566 . . . ?
 C11B C10B C12B O2B -150.5(4) . . . . ?
 C11B C10B C12B N13B 30.9(5) . . . . ?
 C11A C9A C10A C11A 0.6(7) 2_666 . . . ?
 C12B N13B C14B C15B -121.1(5) . . . . ?
 C12B C10B C11B C9B -179.4(4) . . . 2_566 ?
 C7B N8B C9B C10B 162.6(4) . . . . ?
 C7B N8B C9B C11B -16.6(6) . . . 2_566 ?
 C7A N8A C9A C10A 33.5(6) . . . . ?
 C7A N8A C9A C11A -148.4(4) . . . 2_666 ?
 C14A N13A C12A O2A 2.6(6) . . . . ?
 C14A N13A C12A C11A -175.5(4) . . . . ?
 C14B N13B C12B O2B -0.7(6) . . . . ?
 C14B N13B C12B C10B 178.0(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
