data_mo_ydg_lcf_oh_002_0m_a
_audit_creation_date               2024-07-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C17 H20 F N6 O4'
_chemical_formula_sum              'C17 H20 F N6 O4'
_chemical_formula_weight           391.39
_chemical_absolute_configuration   .
_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'
 'F' 'F' 0.0171 0.0103 '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             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                     5.3349(10)
_cell_length_b                     9.7052(18)
_cell_length_c                     9.9046(18)
_cell_angle_alpha                  65.757(6)
_cell_angle_beta                   79.472(6)
_cell_angle_gamma                  75.882(6)
_cell_volume                       451.49(15)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      4352
_cell_measurement_temperature      303(2)
_cell_measurement_theta_max        27.221
_cell_measurement_theta_min        2.344
_shelx_estimated_absorpt_T_max     0.991
_shelx_estimated_absorpt_T_min     0.954
_exptl_absorpt_coefficient_mu      0.112
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.5937
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic whiteish white'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     whiteish
_exptl_crystal_colour_primary      white
_exptl_crystal_density_diffrn      1.439
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               205
_exptl_crystal_size_max            0.42
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0457
_diffrn_reflns_av_unetI/netI       0.0604
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -6
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              9223
_diffrn_reflns_point_group_measured_fraction_full  0.965
_diffrn_reflns_point_group_measured_fraction_max  0.945
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.597
_diffrn_reflns_theta_min           2.343
_diffrn_ambient_temperature        303.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.992
_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             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.906
_reflns_Friedel_fraction_full      0.933
_reflns_Friedel_fraction_max       0.899
_reflns_number_gt                  2764
_reflns_number_total               3949
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.167
_refine_diff_density_min           -0.301
_refine_diff_density_rms           0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.2(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       257
_refine_ls_number_reflns           3949
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0790
_refine_ls_R_factor_gt             0.0490
_refine_ls_restrained_S_all        1.027
_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)+(0.0524P)²+0.0981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1121
_refine_ls_wR_factor_ref           0.1307
_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, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 N6(H6A,H6B)
2.b Ternary CH refined with riding coordinates:
 C2(H2A), C3(H3), C10(H10), C11(H11)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B)
2.d Aromatic/amide H refined with riding coordinates:
 N4(H4A), C6(H6), C7(H7), C14(H14), C15(H15)
2.e X=CH2 refined with riding coordinates:
 N19(H19A,H19B)
2.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O5(H5)
;
_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 0.6262(6) 0.5375(3) 0.1729(3) 0.0468(7) Uani 1 1 d . . . . .
 O2 O 1.2798(7) 0.1023(4) 1.0476(4) 0.0627(9) Uani 1 1 d . . . . .
 H2 H 1.1388 0.1414 1.0781 0.094 Uiso 1 1 calc R U . . .
 F3 F 0.4279(6) 0.1893(3) 0.4153(3) 0.0701(9) Uani 1 1 d . . . . .
 N6 N -0.2768(8) 0.8460(5) 0.1500(5) 0.0573(10) Uani 1 1 d . . . . .
 H6A H -0.2964 0.7666 0.1376 0.069 Uiso 1 1 d R U . . .
 H6B H -0.4239 0.8888 0.1811 0.069 Uiso 1 1 d R U . . .
 O4 O 0.1787(7) 0.5888(5) 0.0078(4) 0.0730(11) Uani 1 1 d . . . . .
 H4 H 0.1555 0.6114 0.0809 0.109 Uiso 1 1 calc R U . . .
 N2 N 0.4370(7) 0.5153(4) 0.4097(4) 0.0429(8) Uani 1 1 d . . . . .
 O5 O 0.7973(7) 0.2060(4) 0.1863(4) 0.0623(9) Uani 1 1 d . . . . .
 H5 H 0.7682 0.1183 0.2206 0.093 Uiso 1 1 calc R U . . .
 N4 N 0.4151(7) 0.6466(4) 0.5550(4) 0.0495(9) Uani 1 1 d . . . . .
 H4A H 0.4450 0.6750 0.6212 0.059 Uiso 1 1 calc R U . . .
 N5 N 0.0765(7) 0.6753(4) 0.2618(4) 0.0451(8) Uani 1 1 d . . . . .
 C1 C 0.4423(10) 0.5834(6) -0.0494(5) 0.0582(12) Uani 1 1 d . . . . .
 H1A H 0.4821 0.6855 -0.0840 0.070 Uiso 1 1 calc R U . . .
 H1B H 0.4690 0.5541 -0.1343 0.070 Uiso 1 1 calc R U . . .
 C2 C 0.6275(9) 0.4717(5) 0.0635(5) 0.0469(10) Uani 1 1 d . . . . .
 H2A H 0.8027 0.4603 0.0130 0.056 Uiso 1 1 calc R U . . .
 C3 C 0.5713(9) 0.4302(5) 0.3178(4) 0.0432(10) Uani 1 1 d . . . . .
 H3 H 0.7340 0.3669 0.3589 0.052 Uiso 1 1 calc R U . . .
 C4 C 0.5360(9) 0.5263(5) 0.5261(5) 0.0445(10) Uani 1 1 d . . . . .
 C5 C 0.7326(8) 0.4055(5) 0.6182(4) 0.0446(10) Uani 1 1 d . . . . .
 C6 C 0.8943(9) 0.4473(5) 0.6849(5) 0.0474(10) Uani 1 1 d . . . . .
 H6 H 0.8897 0.5508 0.6621 0.057 Uiso 1 1 calc R U . . .
 C7 C 1.0612(9) 0.3362(5) 0.7844(5) 0.0496(11) Uani 1 1 d . . . . .
 H7 H 1.1687 0.3658 0.8276 0.059 Uiso 1 1 calc R U . . .
 C8 C 1.0704(9) 0.1809(5) 0.8207(5) 0.0481(11) Uani 1 1 d . . . . .
 C9 C 1.2453(10) 0.0585(6) 0.9329(5) 0.0561(12) Uani 1 1 d . . . . .
 H9A H 1.1725 -0.0344 0.9772 0.067 Uiso 1 1 calc R U . . .
 H9B H 1.4136 0.0350 0.8820 0.067 Uiso 1 1 calc R U . . .
 C10 C 0.4174(10) 0.3304(5) 0.2942(5) 0.0494(10) Uani 1 1 d . . . . .
 H10 H 0.2371 0.3833 0.2785 0.059 Uiso 1 1 calc R U . . .
 C11 C 0.5610(10) 0.3131(5) 0.1527(5) 0.0527(12) Uani 1 1 d . . . . .
 H11 H 0.4535 0.2859 0.1005 0.063 Uiso 1 1 calc R U . . .
 C12 C 0.2360(8) 0.6393(5) 0.3662(4) 0.0414(10) Uani 1 1 d . . . . .
 C13 C 0.2269(9) 0.7185(5) 0.4548(5) 0.0450(10) Uani 1 1 d . . . . .
 C14 C 0.9111(10) 0.1407(6) 0.7534(5) 0.0529(11) Uani 1 1 d . . . . .
 H14 H 0.9169 0.0371 0.7759 0.064 Uiso 1 1 calc R U . . .
 C15 C 0.7445(10) 0.2494(5) 0.6542(5) 0.0519(11) Uani 1 1 d . . . . .
 H15 H 0.6390 0.2189 0.6107 0.062 Uiso 1 1 calc R U . . .
 C16 C 0.0415(10) 0.8526(5) 0.4294(5) 0.0537(12) Uani 1 1 d . . . . .
 N17 N -0.1270(8) 0.8915(4) 0.3282(4) 0.0515(9) Uani 1 1 d . . . . .
 C18 C -0.1048(9) 0.8014(5) 0.2522(4) 0.0452(10) Uani 1 1 d . . . . .
 N19 N 0.0192(11) 0.9437(6) 0.5048(6) 0.0902(18) Uani 1 1 d . . . . .
 H19A H -0.1007 1.0246 0.4877 0.108 Uiso 1 1 calc R U . . .
 H19B H 0.1250 0.9210 0.5700 0.108 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
 O1 C2 1.465(5) . ?
 O1 C3 1.413(5) . ?
 O2 H2 0.8200 . ?
 O2 C9 1.420(6) . ?
 F3 C10 1.399(5) . ?
 N6 H6A 0.8614 . ?
 N6 H6B 0.8611 . ?
 N6 C18 1.356(6) . ?
 O4 H4 0.8200 . ?
 O4 C1 1.414(6) . ?
 N2 C3 1.454(5) . ?
 N2 C4 1.403(5) . ?
 N2 C12 1.378(5) . ?
 O5 H5 0.8200 . ?
 O5 C11 1.418(6) . ?
 N4 H4A 0.8600 . ?
 N4 C4 1.305(6) . ?
 N4 C13 1.391(6) . ?
 N5 C12 1.339(5) . ?
 N5 C18 1.342(5) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.512(7) . ?
 C2 H2A 0.9800 . ?
 C2 C11 1.520(7) . ?
 C3 H3 0.9800 . ?
 C3 C10 1.520(6) . ?
 C4 C5 1.476(6) . ?
 C5 C6 1.394(6) . ?
 C5 C15 1.395(6) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.381(6) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.389(7) . ?
 C8 C9 1.507(6) . ?
 C8 C14 1.379(7) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.522(6) . ?
 C11 H11 0.9800 . ?
 C12 C13 1.373(6) . ?
 C13 C16 1.389(6) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.371(6) . ?
 C15 H15 0.9300 . ?
 C16 N17 1.345(6) . ?
 C16 N19 1.346(6) . ?
 N17 C18 1.343(5) . ?
 N19 H19A 0.8600 . ?
 N19 H19B 0.8600 . ?

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 109.8(3) . . ?
 C9 O2 H2 109.5 . . ?
 H6A N6 H6B 109.3 . . ?
 C18 N6 H6A 109.3 . . ?
 C18 N6 H6B 109.4 . . ?
 C1 O4 H4 109.5 . . ?
 C4 N2 C3 126.5(3) . . ?
 C12 N2 C3 124.1(3) . . ?
 C12 N2 C4 105.8(3) . . ?
 C11 O5 H5 109.5 . . ?
 C4 N4 H4A 127.8 . . ?
 C4 N4 C13 104.5(3) . . ?
 C13 N4 H4A 127.8 . . ?
 C12 N5 C18 112.2(3) . . ?
 O4 C1 H1A 108.9 . . ?
 O4 C1 H1B 108.9 . . ?
 O4 C1 C2 113.2(4) . . ?
 H1A C1 H1B 107.8 . . ?
 C2 C1 H1A 108.9 . . ?
 C2 C1 H1B 108.9 . . ?
 O1 C2 C1 107.7(3) . . ?
 O1 C2 H2A 109.0 . . ?
 O1 C2 C11 105.6(3) . . ?
 C1 C2 H2A 109.0 . . ?
 C1 C2 C11 116.2(4) . . ?
 C11 C2 H2A 109.0 . . ?
 O1 C3 N2 108.1(3) . . ?
 O1 C3 H3 109.5 . . ?
 O1 C3 C10 103.9(3) . . ?
 N2 C3 H3 109.5 . . ?
 N2 C3 C10 116.0(4) . . ?
 C10 C3 H3 109.5 . . ?
 N2 C4 C5 123.8(4) . . ?
 N4 C4 N2 112.6(4) . . ?
 N4 C4 C5 123.2(4) . . ?
 C6 C5 C4 118.9(4) . . ?
 C6 C5 C15 118.4(4) . . ?
 C15 C5 C4 122.4(4) . . ?
 C5 C6 H6 119.7 . . ?
 C7 C6 C5 120.5(4) . . ?
 C7 C6 H6 119.7 . . ?
 C6 C7 H7 119.6 . . ?
 C6 C7 C8 120.8(4) . . ?
 C8 C7 H7 119.6 . . ?
 C7 C8 C9 121.3(4) . . ?
 C14 C8 C7 118.3(4) . . ?
 C14 C8 C9 120.4(4) . . ?
 O2 C9 C8 113.2(4) . . ?
 O2 C9 H9A 108.9 . . ?
 O2 C9 H9B 108.9 . . ?
 C8 C9 H9A 108.9 . . ?
 C8 C9 H9B 108.9 . . ?
 H9A C9 H9B 107.7 . . ?
 F3 C10 C3 110.1(4) . . ?
 F3 C10 H10 110.8 . . ?
 F3 C10 C11 112.3(4) . . ?
 C3 C10 H10 110.8 . . ?
 C3 C10 C11 101.6(4) . . ?
 C11 C10 H10 110.8 . . ?
 O5 C11 C2 107.8(4) . . ?
 O5 C11 C10 109.7(4) . . ?
 O5 C11 H11 112.2 . . ?
 C2 C11 C10 102.1(3) . . ?
 C2 C11 H11 112.2 . . ?
 C10 C11 H11 112.2 . . ?
 N5 C12 N2 128.0(3) . . ?
 N5 C12 C13 126.3(4) . . ?
 C13 C12 N2 105.7(3) . . ?
 C12 C13 N4 111.4(4) . . ?
 C12 C13 C16 116.8(4) . . ?
 C16 C13 N4 131.8(4) . . ?
 C8 C14 H14 119.1 . . ?
 C15 C14 C8 121.7(5) . . ?
 C15 C14 H14 119.1 . . ?
 C5 C15 H15 119.9 . . ?
 C14 C15 C5 120.3(4) . . ?
 C14 C15 H15 119.9 . . ?
 N17 C16 C13 118.9(4) . . ?
 N17 C16 N19 118.5(4) . . ?
 N19 C16 C13 122.6(4) . . ?
 C18 N17 C16 118.7(4) . . ?
 N5 C18 N6 116.4(4) . . ?
 N5 C18 N17 126.9(4) . . ?
 N17 C18 N6 116.6(4) . . ?
 C16 N19 H19A 120.0 . . ?
 C16 N19 H19B 120.0 . . ?
 H19A N19 H19B 120.0 . . ?

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
 O1 C2 C11 O5 -92.1(4) . . . . ?
 O1 C2 C11 C10 23.4(5) . . . . ?
 O1 C3 C10 F3 159.0(3) . . . . ?
 O1 C3 C10 C11 39.8(4) . . . . ?
 F3 C10 C11 O5 -41.6(5) . . . . ?
 F3 C10 C11 C2 -155.7(4) . . . . ?
 O4 C1 C2 O1 -71.4(5) . . . . ?
 O4 C1 C2 C11 46.8(5) . . . . ?
 N2 C3 C10 F3 -82.4(4) . . . . ?
 N2 C3 C10 C11 158.4(3) . . . . ?
 N2 C4 C5 C6 153.6(4) . . . . ?
 N2 C4 C5 C15 -33.4(6) . . . . ?
 N2 C12 C13 N4 -0.8(5) . . . . ?
 N2 C12 C13 C16 178.4(4) . . . . ?
 N4 C4 C5 C6 -34.4(6) . . . . ?
 N4 C4 C5 C15 138.6(5) . . . . ?
 N4 C13 C16 N17 -176.7(5) . . . . ?
 N4 C13 C16 N19 1.6(9) . . . . ?
 N5 C12 C13 N4 177.8(4) . . . . ?
 N5 C12 C13 C16 -3.0(7) . . . . ?
 C1 C2 C11 O5 148.6(4) . . . . ?
 C1 C2 C11 C10 -95.9(4) . . . . ?
 C2 O1 C3 N2 -149.7(3) . . . . ?
 C2 O1 C3 C10 -25.9(4) . . . . ?
 C3 O1 C2 C1 126.2(4) . . . . ?
 C3 O1 C2 C11 1.4(5) . . . . ?
 C3 N2 C4 N4 158.4(4) . . . . ?
 C3 N2 C4 C5 -28.8(7) . . . . ?
 C3 N2 C12 N5 22.5(7) . . . . ?
 C3 N2 C12 C13 -158.9(4) . . . . ?
 C3 C10 C11 O5 76.1(4) . . . . ?
 C3 C10 C11 C2 -38.0(4) . . . . ?
 C4 N2 C3 O1 -110.3(4) . . . . ?
 C4 N2 C3 C10 133.5(4) . . . . ?
 C4 N2 C12 N5 -177.6(4) . . . . ?
 C4 N2 C12 C13 0.9(5) . . . . ?
 C4 N4 C13 C12 0.3(5) . . . . ?
 C4 N4 C13 C16 -178.7(5) . . . . ?
 C4 C5 C6 C7 173.1(4) . . . . ?
 C4 C5 C15 C14 -172.7(4) . . . . ?
 C5 C6 C7 C8 -0.4(7) . . . . ?
 C6 C5 C15 C14 0.3(7) . . . . ?
 C6 C7 C8 C9 -178.0(4) . . . . ?
 C6 C7 C8 C14 0.8(7) . . . . ?
 C7 C8 C9 O2 32.4(6) . . . . ?
 C7 C8 C14 C15 -0.7(7) . . . . ?
 C8 C14 C15 C5 0.2(7) . . . . ?
 C9 C8 C14 C15 178.1(5) . . . . ?
 C12 N2 C3 O1 45.3(5) . . . . ?
 C12 N2 C3 C10 -70.9(5) . . . . ?
 C12 N2 C4 N4 -0.8(5) . . . . ?
 C12 N2 C4 C5 172.0(4) . . . . ?
 C12 N5 C18 N6 -179.5(4) . . . . ?
 C12 N5 C18 N17 3.6(6) . . . . ?
 C12 C13 C16 N17 4.3(7) . . . . ?
 C12 C13 C16 N19 -177.4(5) . . . . ?
 C13 N4 C4 N2 0.3(5) . . . . ?
 C13 N4 C4 C5 -172.5(4) . . . . ?
 C13 C16 N17 C18 -2.0(7) . . . . ?
 C14 C8 C9 O2 -146.3(5) . . . . ?
 C15 C5 C6 C7 -0.2(6) . . . . ?
 C16 N17 C18 N6 -179.2(4) . . . . ?
 C16 N17 C18 N5 -2.3(7) . . . . ?
 C18 N5 C12 N2 177.5(4) . . . . ?
 C18 N5 C12 C13 -0.8(6) . . . . ?
 N19 C16 N17 C18 179.7(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
