data_mo_ydg_lcf_oh_001_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 H19 F N6 O4, 2(H2 O)'
_chemical_formula_sum              'C17 H23 F N6 O6'
_chemical_formula_weight           426.41
_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                     4.9124(8)
_cell_length_b                     9.9387(16)
_cell_length_c                     10.4294(18)
_cell_angle_alpha                  103.156(6)
_cell_angle_beta                   98.338(6)
_cell_angle_gamma                  101.193(6)
_cell_volume                       476.76(14)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      4262
_cell_measurement_temperature      303(2)
_cell_measurement_theta_max        27.116
_cell_measurement_theta_min        2.166
_shelx_estimated_absorpt_T_max     0.990
_shelx_estimated_absorpt_T_min     0.951
_exptl_absorpt_coefficient_mu      0.120
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.5946
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
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      1.485
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               224
_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    0.0398
_diffrn_reflns_av_unetI/netI       0.0557
_diffrn_reflns_Laue_measured_fraction_full  0.989
_diffrn_reflns_Laue_measured_fraction_max  0.986
_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         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              8691
_diffrn_reflns_point_group_measured_fraction_full  0.947
_diffrn_reflns_point_group_measured_fraction_max  0.934
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.516
_diffrn_reflns_theta_min           2.046
_diffrn_ambient_temperature        303.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.989
_diffrn_measured_fraction_theta_max  0.986
_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           0.894
_reflns_Friedel_fraction_full      0.906
_reflns_Friedel_fraction_max       0.882
_reflns_number_gt                  2961
_reflns_number_total               4109
_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           0.190
_refine_diff_density_min           -0.219
_refine_diff_density_rms           0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -1.1(7)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.077
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       280
_refine_ls_number_reflns           4109
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0758
_refine_ls_R_factor_gt             0.0447
_refine_ls_restrained_S_all        1.076
_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)+(0.0251P)²+0.1332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0884
_refine_ls_wR_factor_ref           0.1042
_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,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O006(H00A,H00B), O00B(H00C,H00D)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), 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:
 C3(H3), C4(H4C), C18(H18), C19(H19)
2.e X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N17(H17A,H17B)
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
 F1 F 0.7333(6) 0.8029(3) 0.5397(3) 0.0582(7) Uani 1 1 d . . . . .
 O1 O 0.1710(6) 0.5210(3) 0.3415(3) 0.0421(7) Uani 1 1 d . . . . .
 O2 O 0.5928(7) 0.4534(3) 0.1746(3) 0.0502(8) Uani 1 1 d . . . . .
 H2 H 0.5844 0.4184 0.2383 0.075 Uiso 1 1 calc R U . . .
 N4 N 0.3327(11) 0.0575(4) 0.6178(4) 0.0699(14) Uani 1 1 d . . . . .
 H4A H 0.3635 -0.0261 0.5947 0.084 Uiso 1 1 calc R U . . .
 H4B H 0.2452 0.0788 0.6825 0.084 Uiso 1 1 calc R U . . .
 O4 O -0.0682(7) 0.8985(3) 1.1644(3) 0.0537(8) Uani 1 1 d . . . . .
 H4 H 0.0572 0.8766 1.2105 0.081 Uiso 1 1 calc R U . . .
 O5 O 0.3393(7) 0.8343(3) 0.3431(3) 0.0514(8) Uani 1 1 d . . . . .
 H5 H 0.4576 0.9084 0.3816 0.077 Uiso 1 1 calc R U . . .
 O006 O 1.0673(8) 0.1819(4) -0.1620(4) 0.0638(10) Uani 1 1 d G . . . .
 H00A H 0.9358 0.1914 -0.1183 0.096 Uiso 1 1 d G U . . .
 H00B H 1.0838 0.2505 -0.1985 0.096 Uiso 1 1 d G U . . .
 O00B O 0.6277(9) 0.2242(4) -0.0298(4) 0.0750(11) Uani 1 1 d G . . . .
 H00C H 0.6575 0.3031 0.0290 0.112 Uiso 1 1 d G U . . .
 H00D H 0.4549 0.2081 -0.0675 0.112 Uiso 1 1 d G U . . .
 N1 N 0.3810(7) 0.5024(3) 0.5488(3) 0.0393(8) Uani 1 1 d . . . . .
 N2 N 0.2536(8) 0.3634(3) 0.6827(3) 0.0447(9) Uani 1 1 d . . . . .
 N3 N 0.5835(8) 0.3412(4) 0.3973(3) 0.0444(9) Uani 1 1 d . . . . .
 C1 C 0.0361(12) 0.9420(5) 1.0567(4) 0.0535(12) Uani 1 1 d . . . . .
 H1A H 0.2130 1.0130 1.0927 0.064 Uiso 1 1 calc R U . . .
 H1B H -0.0978 0.9867 1.0146 0.064 Uiso 1 1 calc R U . . .
 C2 C 0.0852(10) 0.8227(4) 0.9509(4) 0.0436(10) Uani 1 1 d . . . . .
 C3 C 0.2868(10) 0.8512(4) 0.8747(4) 0.0471(11) Uani 1 1 d . . . . .
 H3 H 0.3898 0.9443 0.8896 0.057 Uiso 1 1 calc R U . . .
 C4 C 0.3388(10) 0.7449(4) 0.7769(4) 0.0446(10) Uani 1 1 d . . . . .
 H4C H 0.4776 0.7669 0.7282 0.054 Uiso 1 1 calc R U . . .
 C5 C 0.1852(9) 0.6051(4) 0.7509(4) 0.0395(9) Uani 1 1 d . . . . .
 C6 C 0.2598(9) 0.4885(4) 0.6600(4) 0.0405(10) Uani 1 1 d . . . . .
 C7 C 0.3378(9) 0.6014(4) 0.4681(4) 0.0383(9) Uani 1 1 d . . . . .
 H7 H 0.2372 0.6688 0.5123 0.046 Uiso 1 1 calc R U . . .
 C8 C 0.2454(10) 0.5888(4) 0.2371(4) 0.0400(9) Uani 1 1 d . . . . .
 H8 H 0.0802 0.6169 0.1963 0.048 Uiso 1 1 calc R U . . .
 C9 C 0.3288(10) 0.4811(5) 0.1309(4) 0.0477(11) Uani 1 1 d . . . . .
 H9A H 0.1844 0.3929 0.1056 0.057 Uiso 1 1 calc R U . . .
 H9B H 0.3363 0.5162 0.0517 0.057 Uiso 1 1 calc R U . . .
 C10 C 0.4782(9) 0.7216(4) 0.3087(4) 0.0419(10) Uani 1 1 d . . . . .
 H10 H 0.6193 0.7423 0.2541 0.050 Uiso 1 1 calc R U . . .
 C11 C 0.6016(9) 0.6824(4) 0.4343(4) 0.0415(10) Uani 1 1 d . . . . .
 H11 H 0.7326 0.6212 0.4143 0.050 Uiso 1 1 calc R U . . .
 C12 C 0.3767(9) 0.2918(4) 0.5839(4) 0.0401(10) Uani 1 1 d . . . . .
 C13 C 0.4208(10) 0.1544(4) 0.5529(4) 0.0458(11) Uani 1 1 d . . . . .
 N14 N 0.5573(8) 0.1167(4) 0.4519(4) 0.0478(9) Uani 1 1 d . . . . .
 C15 C 0.6344(10) 0.2112(4) 0.3818(4) 0.0457(11) Uani 1 1 d . . . . .
 C16 C 0.4563(9) 0.3759(4) 0.5018(4) 0.0393(9) Uani 1 1 d . . . . .
 N17 N 0.7750(10) 0.1684(4) 0.2843(4) 0.0660(13) Uani 1 1 d . . . . .
 H17A H 0.8277 0.2237 0.2353 0.079 Uiso 1 1 calc R U . . .
 H17B H 0.8120 0.0858 0.2709 0.079 Uiso 1 1 calc R U . . .
 C18 C -0.0682(10) 0.6820(5) 0.9238(4) 0.0460(11) Uani 1 1 d . . . . .
 H18 H -0.2047 0.6600 0.9737 0.055 Uiso 1 1 calc R U . . .
 C19 C -0.0227(10) 0.5751(4) 0.8253(4) 0.0439(10) Uani 1 1 d . . . . .
 H19 H -0.1307 0.4828 0.8082 0.053 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
 F1 C11 1.399(4) . ?
 O1 C7 1.416(5) . ?
 O1 C8 1.459(5) . ?
 O2 H2 0.8200 . ?
 O2 C9 1.411(6) . ?
 N4 H4A 0.8600 . ?
 N4 H4B 0.8600 . ?
 N4 C13 1.339(5) . ?
 O4 H4 0.8200 . ?
 O4 C1 1.418(5) . ?
 O5 H5 0.8200 . ?
 O5 C10 1.427(5) . ?
 O006 H00A 0.8500 . ?
 O006 H00B 0.8500 . ?
 O00B H00C 0.8498 . ?
 O00B H00D 0.8501 . ?
 N1 C6 1.400(5) . ?
 N1 C7 1.458(5) . ?
 N1 C16 1.382(5) . ?
 N2 C6 1.313(5) . ?
 N2 C12 1.396(5) . ?
 N3 C15 1.342(5) . ?
 N3 C16 1.345(5) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.508(6) . ?
 C2 C3 1.384(6) . ?
 C2 C18 1.397(6) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.383(6) . ?
 C4 H4C 0.9300 . ?
 C4 C5 1.391(6) . ?
 C5 C6 1.464(5) . ?
 C5 C19 1.396(6) . ?
 C7 H7 0.9800 . ?
 C7 C11 1.519(6) . ?
 C8 H8 0.9800 . ?
 C8 C9 1.517(6) . ?
 C8 C10 1.525(6) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.526(6) . ?
 C11 H11 0.9800 . ?
 C12 C13 1.396(5) . ?
 C12 C16 1.371(5) . ?
 C13 N14 1.350(5) . ?
 N14 C15 1.347(5) . ?
 C15 N17 1.346(6) . ?
 N17 H17A 0.8600 . ?
 N17 H17B 0.8600 . ?
 C18 H18 0.9300 . ?
 C18 C19 1.377(6) . ?
 C19 H19 0.9300 . ?

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
 C7 O1 C8 110.1(3) . . ?
 C9 O2 H2 109.5 . . ?
 H4A N4 H4B 120.0 . . ?
 C13 N4 H4A 120.0 . . ?
 C13 N4 H4B 120.0 . . ?
 C1 O4 H4 109.5 . . ?
 C10 O5 H5 109.5 . . ?
 H00A O006 H00B 104.5 . . ?
 H00C O00B H00D 104.5 . . ?
 C6 N1 C7 126.0(3) . . ?
 C16 N1 C6 106.1(3) . . ?
 C16 N1 C7 124.0(3) . . ?
 C6 N2 C12 105.4(3) . . ?
 C15 N3 C16 111.9(3) . . ?
 O4 C1 H1A 108.7 . . ?
 O4 C1 H1B 108.7 . . ?
 O4 C1 C2 114.1(3) . . ?
 H1A C1 H1B 107.6 . . ?
 C2 C1 H1A 108.7 . . ?
 C2 C1 H1B 108.7 . . ?
 C3 C2 C1 119.8(4) . . ?
 C3 C2 C18 117.4(4) . . ?
 C18 C2 C1 122.8(4) . . ?
 C2 C3 H3 119.2 . . ?
 C4 C3 C2 121.6(4) . . ?
 C4 C3 H3 119.2 . . ?
 C3 C4 H4C 119.7 . . ?
 C3 C4 C5 120.5(4) . . ?
 C5 C4 H4C 119.7 . . ?
 C4 C5 C6 121.3(4) . . ?
 C4 C5 C19 118.5(4) . . ?
 C19 C5 C6 119.8(3) . . ?
 N1 C6 C5 124.1(3) . . ?
 N2 C6 N1 111.8(3) . . ?
 N2 C6 C5 123.6(3) . . ?
 O1 C7 N1 107.6(3) . . ?
 O1 C7 H7 109.5 . . ?
 O1 C7 C11 104.2(3) . . ?
 N1 C7 H7 109.5 . . ?
 N1 C7 C11 116.2(3) . . ?
 C11 C7 H7 109.5 . . ?
 O1 C8 H8 109.2 . . ?
 O1 C8 C9 108.0(3) . . ?
 O1 C8 C10 105.7(3) . . ?
 C9 C8 H8 109.2 . . ?
 C9 C8 C10 115.2(4) . . ?
 C10 C8 H8 109.2 . . ?
 O2 C9 C8 113.0(4) . . ?
 O2 C9 H9A 109.0 . . ?
 O2 C9 H9B 109.0 . . ?
 C8 C9 H9A 109.0 . . ?
 C8 C9 H9B 109.0 . . ?
 H9A C9 H9B 107.8 . . ?
 O5 C10 C8 106.3(4) . . ?
 O5 C10 H10 112.5 . . ?
 O5 C10 C11 110.7(3) . . ?
 C8 C10 H10 112.5 . . ?
 C8 C10 C11 101.9(3) . . ?
 C11 C10 H10 112.5 . . ?
 F1 C11 C7 110.2(3) . . ?
 F1 C11 C10 111.8(3) . . ?
 F1 C11 H11 110.9 . . ?
 C7 C11 C10 101.8(3) . . ?
 C7 C11 H11 110.9 . . ?
 C10 C11 H11 110.9 . . ?
 N2 C12 C13 132.4(3) . . ?
 C16 C12 N2 110.5(3) . . ?
 C16 C12 C13 117.0(3) . . ?
 N4 C13 C12 123.3(4) . . ?
 N4 C13 N14 118.2(4) . . ?
 N14 C13 C12 118.5(3) . . ?
 C15 N14 C13 118.6(3) . . ?
 N3 C15 N14 127.3(4) . . ?
 N3 C15 N17 117.0(4) . . ?
 N17 C15 N14 115.7(4) . . ?
 N3 C16 N1 127.3(3) . . ?
 N3 C16 C12 126.4(3) . . ?
 C12 C16 N1 106.3(3) . . ?
 C15 N17 H17A 120.0 . . ?
 C15 N17 H17B 120.0 . . ?
 H17A N17 H17B 120.0 . . ?
 C2 C18 H18 119.1 . . ?
 C19 C18 C2 121.8(4) . . ?
 C19 C18 H18 119.1 . . ?
 C5 C19 H19 119.9 . . ?
 C18 C19 C5 120.2(4) . . ?
 C18 C19 H19 119.9 . . ?

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 C11 F1 157.6(3) . . . . ?
 O1 C7 C11 C10 38.8(4) . . . . ?
 O1 C8 C9 O2 -71.8(4) . . . . ?
 O1 C8 C10 O5 -91.9(4) . . . . ?
 O1 C8 C10 C11 24.1(4) . . . . ?
 N4 C13 N14 C15 176.8(4) . . . . ?
 O4 C1 C2 C3 -152.9(4) . . . . ?
 O4 C1 C2 C18 28.1(7) . . . . ?
 O5 C10 C11 F1 -42.7(5) . . . . ?
 O5 C10 C11 C7 74.9(4) . . . . ?
 N1 C7 C11 F1 -84.2(4) . . . . ?
 N1 C7 C11 C10 157.0(3) . . . . ?
 N2 C12 C13 N4 2.7(8) . . . . ?
 N2 C12 C13 N14 -177.8(5) . . . . ?
 N2 C12 C16 N1 -0.3(5) . . . . ?
 N2 C12 C16 N3 179.3(4) . . . . ?
 C1 C2 C3 C4 179.9(4) . . . . ?
 C1 C2 C18 C19 179.0(4) . . . . ?
 C2 C3 C4 C5 1.0(7) . . . . ?
 C2 C18 C19 C5 1.3(7) . . . . ?
 C3 C2 C18 C19 -0.1(7) . . . . ?
 C3 C4 C5 C6 -172.4(4) . . . . ?
 C3 C4 C5 C19 0.3(6) . . . . ?
 C4 C5 C6 N1 -31.4(6) . . . . ?
 C4 C5 C6 N2 139.8(4) . . . . ?
 C4 C5 C19 C18 -1.4(6) . . . . ?
 C6 N1 C7 O1 -109.1(4) . . . . ?
 C6 N1 C7 C11 134.6(4) . . . . ?
 C6 N1 C16 N3 -179.1(4) . . . . ?
 C6 N1 C16 C12 0.6(5) . . . . ?
 C6 N2 C12 C13 -177.4(5) . . . . ?
 C6 N2 C12 C16 0.0(5) . . . . ?
 C6 C5 C19 C18 171.4(4) . . . . ?
 C7 O1 C8 C9 123.9(4) . . . . ?
 C7 O1 C8 C10 0.0(4) . . . . ?
 C7 N1 C6 N2 157.8(4) . . . . ?
 C7 N1 C6 C5 -30.2(6) . . . . ?
 C7 N1 C16 N3 22.0(7) . . . . ?
 C7 N1 C16 C12 -158.4(4) . . . . ?
 C8 O1 C7 N1 -148.4(3) . . . . ?
 C8 O1 C7 C11 -24.5(4) . . . . ?
 C8 C10 C11 F1 -155.4(3) . . . . ?
 C8 C10 C11 C7 -37.8(4) . . . . ?
 C9 C8 C10 O5 148.9(3) . . . . ?
 C9 C8 C10 C11 -95.2(4) . . . . ?
 C10 C8 C9 O2 46.2(5) . . . . ?
 C12 N2 C6 N1 0.4(5) . . . . ?
 C12 N2 C6 C5 -171.7(4) . . . . ?
 C12 C13 N14 C15 -2.8(6) . . . . ?
 C13 C12 C16 N1 177.4(4) . . . . ?
 C13 C12 C16 N3 -2.9(7) . . . . ?
 C13 N14 C15 N3 -2.3(7) . . . . ?
 C13 N14 C15 N17 178.6(4) . . . . ?
 C15 N3 C16 N1 178.0(4) . . . . ?
 C15 N3 C16 C12 -1.6(6) . . . . ?
 C16 N1 C6 N2 -0.6(5) . . . . ?
 C16 N1 C6 C5 171.4(4) . . . . ?
 C16 N1 C7 O1 45.6(5) . . . . ?
 C16 N1 C7 C11 -70.7(5) . . . . ?
 C16 N3 C15 N14 4.4(7) . . . . ?
 C16 N3 C15 N17 -176.6(4) . . . . ?
 C16 C12 C13 N4 -174.4(5) . . . . ?
 C16 C12 C13 N14 5.1(7) . . . . ?
 C18 C2 C3 C4 -1.1(7) . . . . ?
 C19 C5 C6 N1 156.1(4) . . . . ?
 C19 C5 C6 N2 -32.8(6) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
