data_mo_mo_ydg_lcf_oh_003_0m_a
_audit_creation_date               2024-07-05
_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                     4.9126(7)
_cell_length_b                     9.9394(15)
_cell_length_c                     10.4255(15)
_cell_angle_alpha                  103.125(5)
_cell_angle_beta                   98.340(5)
_cell_angle_gamma                  101.211(5)
_cell_volume                       476.67(12)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      5194
_cell_measurement_temperature      303(2)
_cell_measurement_theta_max        27.111
_cell_measurement_theta_min        2.165
_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    0.5776
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7747.
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    0.0462
_diffrn_reflns_av_unetI/netI       0.0558
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.994
_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              11045
_diffrn_reflns_point_group_measured_fraction_full  0.980
_diffrn_reflns_point_group_measured_fraction_max  0.962
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.528
_diffrn_reflns_theta_min           2.046
_diffrn_ambient_temperature        303.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.994
_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           0.936
_reflns_Friedel_fraction_full      0.961
_reflns_Friedel_fraction_max       0.931
_reflns_number_gt                  2959
_reflns_number_total               4237
_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           0.177
_refine_diff_density_min           -0.178
_refine_diff_density_rms           0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1141 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     1.055
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       280
_refine_ls_number_reflns           4237
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0787
_refine_ls_R_factor_gt             0.0450
_refine_ls_restrained_S_all        1.055
_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)+(0.0254P)²+0.1348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0865
_refine_ls_wR_factor_ref           0.1013
_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:
 O007(H00A,H00B), O00B(H00C,H00D)
2.b Ternary CH refined with riding coordinates:
 C7(H7A), 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(H3A), C4(H4), C16(H16), C17(H17)
2.e X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N5(H5A,H5B)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O7(H7)
;
_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 -0.0678(7) 0.8993(3) 1.1639(3) 0.0553(8) Uani 1 1 d . . . . .
 H1 H 0.0578 0.8775 1.2101 0.083 Uiso 1 1 calc R U . . .
 O2 O 0.1708(6) 0.5214(3) 0.3411(3) 0.0432(7) Uani 1 1 d . . . . .
 O3 O 0.5938(7) 0.4542(3) 0.1744(3) 0.0514(7) Uani 1 1 d . . . . .
 H3 H 0.5849 0.4185 0.2377 0.077 Uiso 1 1 calc R U . . .
 N6 N 0.3324(11) 0.0577(4) 0.6174(4) 0.0703(14) Uani 1 1 d . . . . .
 H6A H 0.3628 -0.0259 0.5940 0.084 Uiso 1 1 calc R U . . .
 H6B H 0.2446 0.0788 0.6820 0.084 Uiso 1 1 calc R U . . .
 N5 N 0.7754(10) 0.1693(4) 0.2841(4) 0.0673(13) Uani 1 1 d . . . . .
 H5A H 0.8282 0.2246 0.2353 0.081 Uiso 1 1 calc R U . . .
 H5B H 0.8127 0.0868 0.2708 0.081 Uiso 1 1 calc R U . . .
 F6 F 0.7343(6) 0.8037(3) 0.5395(2) 0.0600(7) Uani 1 1 d . . . . .
 O7 O 0.3397(7) 0.8352(3) 0.3425(3) 0.0527(8) Uani 1 1 d . . . . .
 H7 H 0.4578 0.9086 0.3833 0.079 Uiso 1 1 calc R U . . .
 O007 O 1.0682(8) 0.1826(3) -0.1621(4) 0.0645(10) Uani 1 1 d G . . . .
 H00A H 0.9320 0.1904 -0.1213 0.097 Uiso 1 1 d G U . . .
 H00B H 1.0869 0.2517 -0.1980 0.097 Uiso 1 1 d G U . . .
 O00B O 0.6282(9) 0.2249(4) -0.0303(4) 0.0762(11) Uani 1 1 d G . . . .
 H00C H 0.4541 0.2090 -0.0657 0.114 Uiso 1 1 d G U . . .
 H00D H 0.6600 0.3027 0.0302 0.114 Uiso 1 1 d G U . . .
 N1 N 0.3811(7) 0.5032(3) 0.5485(3) 0.0406(8) Uani 1 1 d . . . . .
 N2 N 0.5585(8) 0.1172(3) 0.4520(3) 0.0474(9) Uani 1 1 d . . . . .
 N3 N 0.5835(8) 0.3418(4) 0.3967(3) 0.0464(9) Uani 1 1 d . . . . .
 N4 N 0.2547(8) 0.3647(3) 0.6827(3) 0.0452(9) Uani 1 1 d . . . . .
 C1 C 0.0357(11) 0.9426(4) 1.0563(4) 0.0530(12) Uani 1 1 d . . . . .
 H1A H 0.2125 1.0137 1.0923 0.064 Uiso 1 1 calc R U . . .
 H1B H -0.0985 0.9871 1.0142 0.064 Uiso 1 1 calc R U . . .
 C2 C 0.0857(10) 0.8233(4) 0.9498(4) 0.0459(11) Uani 1 1 d . . . . .
 C3 C -0.0688(9) 0.6829(4) 0.9232(4) 0.0459(10) Uani 1 1 d . . . . .
 H3A H -0.2054 0.6608 0.9731 0.055 Uiso 1 1 calc R U . . .
 C4 C -0.0225(9) 0.5762(4) 0.8241(4) 0.0445(10) Uani 1 1 d . . . . .
 H4 H -0.1308 0.4838 0.8066 0.053 Uiso 1 1 calc R U . . .
 C5 C 0.1846(9) 0.6059(4) 0.7507(4) 0.0411(9) Uani 1 1 d . . . . .
 C6 C 0.2598(9) 0.4890(4) 0.6595(4) 0.0423(10) Uani 1 1 d . . . . .
 C7 C 0.3385(9) 0.6020(4) 0.4678(4) 0.0398(9) Uani 1 1 d . . . . .
 H7A H 0.2381 0.6696 0.5120 0.048 Uiso 1 1 calc R U . . .
 C8 C 0.2463(10) 0.5894(4) 0.2366(4) 0.0418(9) Uani 1 1 d . . . . .
 H8 H 0.0812 0.6174 0.1955 0.050 Uiso 1 1 calc R U . . .
 C9 C 0.3300(10) 0.4824(5) 0.1311(4) 0.0486(11) Uani 1 1 d . . . . .
 H9A H 0.1853 0.3942 0.1056 0.058 Uiso 1 1 calc R U . . .
 H9B H 0.3377 0.5176 0.0519 0.058 Uiso 1 1 calc R U . . .
 C10 C 0.4783(9) 0.7221(4) 0.3081(4) 0.0436(10) Uani 1 1 d . . . . .
 H10 H 0.6198 0.7428 0.2537 0.052 Uiso 1 1 calc R U . . .
 C11 C 0.6006(9) 0.6826(4) 0.4335(4) 0.0423(9) Uani 1 1 d . . . . .
 H11 H 0.7311 0.6212 0.4134 0.051 Uiso 1 1 calc R U . . .
 C12 C 0.4563(9) 0.3761(4) 0.5014(4) 0.0402(9) Uani 1 1 d . . . . .
 C13 C 0.3766(9) 0.2922(4) 0.5836(4) 0.0408(10) Uani 1 1 d . . . . .
 C14 C 0.4217(10) 0.1552(4) 0.5529(4) 0.0481(11) Uani 1 1 d . . . . .
 C15 C 0.6346(10) 0.2117(4) 0.3813(4) 0.0480(11) Uani 1 1 d . . . . .
 C16 C 0.2864(10) 0.8515(4) 0.8742(4) 0.0477(11) Uani 1 1 d . . . . .
 H16 H 0.3892 0.9446 0.8893 0.057 Uiso 1 1 calc R U . . .
 C17 C 0.3398(10) 0.7464(4) 0.7770(4) 0.0466(10) Uani 1 1 d . . . . .
 H17 H 0.4793 0.7687 0.7286 0.056 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 H1 0.8200 . ?
 O1 C1 1.415(5) . ?
 O2 C7 1.418(5) . ?
 O2 C8 1.461(5) . ?
 O3 H3 0.8200 . ?
 O3 C9 1.411(6) . ?
 N6 H6A 0.8600 . ?
 N6 H6B 0.8600 . ?
 N6 C14 1.342(5) . ?
 N5 H5A 0.8600 . ?
 N5 H5B 0.8600 . ?
 N5 C15 1.344(6) . ?
 F6 C11 1.407(4) . ?
 O7 H7 0.8200 . ?
 O7 C10 1.429(5) . ?
 O007 H00A 0.8500 . ?
 O007 H00B 0.8498 . ?
 O00B H00C 0.8500 . ?
 O00B H00D 0.8500 . ?
 N1 C6 1.398(5) . ?
 N1 C7 1.456(5) . ?
 N1 C12 1.388(5) . ?
 N2 C14 1.351(5) . ?
 N2 C15 1.350(5) . ?
 N3 C12 1.346(5) . ?
 N3 C15 1.343(5) . ?
 N4 C6 1.308(5) . ?
 N4 C13 1.397(5) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.514(5) . ?
 C2 C3 1.397(6) . ?
 C2 C16 1.375(6) . ?
 C3 H3A 0.9300 . ?
 C3 C4 1.381(6) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.386(6) . ?
 C5 C6 1.469(5) . ?
 C5 C17 1.399(6) . ?
 C7 H7A 0.9800 . ?
 C7 C11 1.513(6) . ?
 C8 H8 0.9800 . ?
 C8 C9 1.509(6) . ?
 C8 C10 1.523(6) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.523(6) . ?
 C11 H11 0.9800 . ?
 C12 C13 1.370(5) . ?
 C13 C14 1.395(5) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.375(6) . ?
 C17 H17 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
 C1 O1 H1 109.5 . . ?
 C7 O2 C8 109.8(3) . . ?
 C9 O3 H3 109.5 . . ?
 H6A N6 H6B 120.0 . . ?
 C14 N6 H6A 120.0 . . ?
 C14 N6 H6B 120.0 . . ?
 H5A N5 H5B 120.0 . . ?
 C15 N5 H5A 120.0 . . ?
 C15 N5 H5B 120.0 . . ?
 C10 O7 H7 109.5 . . ?
 H00A O007 H00B 104.5 . . ?
 H00C O00B H00D 104.5 . . ?
 C6 N1 C7 126.2(3) . . ?
 C12 N1 C6 106.0(3) . . ?
 C12 N1 C7 124.0(3) . . ?
 C15 N2 C14 118.4(3) . . ?
 C15 N3 C12 111.7(3) . . ?
 C6 N4 C13 105.6(3) . . ?
 O1 C1 H1A 108.7 . . ?
 O1 C1 H1B 108.7 . . ?
 O1 C1 C2 114.4(3) . . ?
 H1A C1 H1B 107.6 . . ?
 C2 C1 H1A 108.7 . . ?
 C2 C1 H1B 108.7 . . ?
 C3 C2 C1 122.3(4) . . ?
 C16 C2 C1 120.1(4) . . ?
 C16 C2 C3 117.7(4) . . ?
 C2 C3 H3A 119.4 . . ?
 C4 C3 C2 121.2(4) . . ?
 C4 C3 H3A 119.4 . . ?
 C3 C4 H4 119.8 . . ?
 C3 C4 C5 120.4(4) . . ?
 C5 C4 H4 119.8 . . ?
 C4 C5 C6 119.8(3) . . ?
 C4 C5 C17 118.6(3) . . ?
 C17 C5 C6 121.2(4) . . ?
 N1 C6 C5 124.0(3) . . ?
 N4 C6 N1 111.9(3) . . ?
 N4 C6 C5 123.5(3) . . ?
 O2 C7 N1 107.5(3) . . ?
 O2 C7 H7A 109.5 . . ?
 O2 C7 C11 104.1(3) . . ?
 N1 C7 H7A 109.5 . . ?
 N1 C7 C11 116.5(3) . . ?
 C11 C7 H7A 109.5 . . ?
 O2 C8 H8 109.2 . . ?
 O2 C8 C9 108.1(3) . . ?
 O2 C8 C10 105.9(3) . . ?
 C9 C8 H8 109.2 . . ?
 C9 C8 C10 115.2(4) . . ?
 C10 C8 H8 109.2 . . ?
 O3 C9 C8 113.3(3) . . ?
 O3 C9 H9A 108.9 . . ?
 O3 C9 H9B 108.9 . . ?
 C8 C9 H9A 108.9 . . ?
 C8 C9 H9B 108.9 . . ?
 H9A C9 H9B 107.7 . . ?
 O7 C10 C8 106.5(4) . . ?
 O7 C10 H10 112.4 . . ?
 O7 C10 C11 110.7(3) . . ?
 C8 C10 H10 112.4 . . ?
 C8 C10 C11 101.6(3) . . ?
 C11 C10 H10 112.4 . . ?
 F6 C11 C7 110.2(3) . . ?
 F6 C11 C10 111.8(3) . . ?
 F6 C11 H11 110.8 . . ?
 C7 C11 C10 102.2(3) . . ?
 C7 C11 H11 110.8 . . ?
 C10 C11 H11 110.8 . . ?
 N3 C12 N1 127.1(3) . . ?
 N3 C12 C13 126.7(3) . . ?
 C13 C12 N1 106.2(3) . . ?
 C12 C13 N4 110.3(3) . . ?
 C12 C13 C14 116.9(3) . . ?
 C14 C13 N4 132.7(4) . . ?
 N6 C14 N2 117.9(4) . . ?
 N6 C14 C13 123.4(4) . . ?
 N2 C14 C13 118.8(4) . . ?
 N5 C15 N2 115.7(4) . . ?
 N3 C15 N5 116.9(4) . . ?
 N3 C15 N2 127.4(4) . . ?
 C2 C16 H16 119.0 . . ?
 C2 C16 C17 122.0(4) . . ?
 C17 C16 H16 119.0 . . ?
 C5 C17 H17 119.9 . . ?
 C16 C17 C5 120.1(4) . . ?
 C16 C17 H17 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 C1 C2 C3 28.2(6) . . . . ?
 O1 C1 C2 C16 -152.6(4) . . . . ?
 O2 C7 C11 F6 157.8(3) . . . . ?
 O2 C7 C11 C10 38.9(4) . . . . ?
 O2 C8 C9 O3 -71.8(4) . . . . ?
 O2 C8 C10 O7 -91.8(4) . . . . ?
 O2 C8 C10 C11 24.2(4) . . . . ?
 O7 C10 C11 F6 -43.0(5) . . . . ?
 O7 C10 C11 C7 74.8(4) . . . . ?
 N1 C7 C11 F6 -84.0(4) . . . . ?
 N1 C7 C11 C10 157.0(3) . . . . ?
 N1 C12 C13 N4 -0.6(5) . . . . ?
 N1 C12 C13 C14 177.8(4) . . . . ?
 N3 C12 C13 N4 179.0(4) . . . . ?
 N3 C12 C13 C14 -2.6(7) . . . . ?
 N4 C13 C14 N6 3.8(8) . . . . ?
 N4 C13 C14 N2 -177.3(4) . . . . ?
 C1 C2 C3 C4 179.0(4) . . . . ?
 C1 C2 C16 C17 179.7(4) . . . . ?
 C2 C3 C4 C5 1.5(7) . . . . ?
 C2 C16 C17 C5 1.1(7) . . . . ?
 C3 C2 C16 C17 -1.1(7) . . . . ?
 C3 C4 C5 C6 171.3(4) . . . . ?
 C3 C4 C5 C17 -1.5(6) . . . . ?
 C4 C5 C6 N1 155.9(4) . . . . ?
 C4 C5 C6 N4 -33.3(6) . . . . ?
 C4 C5 C17 C16 0.2(6) . . . . ?
 C6 N1 C7 O2 -108.9(4) . . . . ?
 C6 N1 C7 C11 134.8(4) . . . . ?
 C6 N1 C12 N3 -179.1(4) . . . . ?
 C6 N1 C12 C13 0.5(5) . . . . ?
 C6 N4 C13 C12 0.4(5) . . . . ?
 C6 N4 C13 C14 -177.5(5) . . . . ?
 C6 C5 C17 C16 -172.5(4) . . . . ?
 C7 O2 C8 C9 123.7(4) . . . . ?
 C7 O2 C8 C10 -0.2(4) . . . . ?
 C7 N1 C6 N4 158.1(4) . . . . ?
 C7 N1 C6 C5 -30.1(6) . . . . ?
 C7 N1 C12 N3 21.9(7) . . . . ?
 C7 N1 C12 C13 -158.5(4) . . . . ?
 C8 O2 C7 N1 -148.4(3) . . . . ?
 C8 O2 C7 C11 -24.2(4) . . . . ?
 C8 C10 C11 F6 -155.8(3) . . . . ?
 C8 C10 C11 C7 -38.0(4) . . . . ?
 C9 C8 C10 O7 148.9(3) . . . . ?
 C9 C8 C10 C11 -95.2(4) . . . . ?
 C10 C8 C9 O3 46.3(5) . . . . ?
 C12 N1 C6 N4 -0.2(5) . . . . ?
 C12 N1 C6 C5 171.6(4) . . . . ?
 C12 N1 C7 O2 45.7(5) . . . . ?
 C12 N1 C7 C11 -70.5(5) . . . . ?
 C12 N3 C15 N5 -176.5(4) . . . . ?
 C12 N3 C15 N2 4.1(7) . . . . ?
 C12 C13 C14 N6 -174.1(5) . . . . ?
 C12 C13 C14 N2 4.9(6) . . . . ?
 C13 N4 C6 N1 -0.1(5) . . . . ?
 C13 N4 C6 C5 -171.9(4) . . . . ?
 C14 N2 C15 N5 178.6(4) . . . . ?
 C14 N2 C15 N3 -2.0(7) . . . . ?
 C15 N2 C14 N6 176.2(4) . . . . ?
 C15 N2 C14 C13 -2.9(6) . . . . ?
 C15 N3 C12 N1 177.9(4) . . . . ?
 C15 N3 C12 C13 -1.7(6) . . . . ?
 C16 C2 C3 C4 -0.2(7) . . . . ?
 C17 C5 C6 N1 -31.5(6) . . . . ?
 C17 C5 C6 N4 139.3(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
