data_mo_ydg_lcf_10_200k_0m_a
_audit_creation_date               2023-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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
;
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           '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                     4.8809(2)
_cell_length_b                     9.9286(4)
_cell_length_c                     10.3953(4)
_cell_angle_alpha                  103.1050(10)
_cell_angle_beta                   98.6040(10)
_cell_angle_gamma                  101.1790(10)
_cell_volume                       471.35(3)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      3054
_cell_measurement_temperature      222(2)
_cell_measurement_theta_max        23.74
_cell_measurement_theta_min        2.47
_shelx_estimated_absorpt_T_max     0.986
_shelx_estimated_absorpt_T_min     0.942
_exptl_absorpt_coefficient_mu      0.122
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.6793
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.9113.
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      1.502
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               224
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0338
_diffrn_reflns_av_unetI/netI       0.0347
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -5
_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              11232
_diffrn_reflns_point_group_measured_fraction_full  0.936
_diffrn_reflns_point_group_measured_fraction_max  0.918
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.513
_diffrn_reflns_theta_min           2.054
_diffrn_ambient_temperature        222.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.997
_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           0.841
_reflns_Friedel_fraction_full      0.875
_reflns_Friedel_fraction_max       0.839
_reflns_number_gt                  3680
_reflns_number_total               3995
_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 V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.153
_refine_diff_density_min           -0.201
_refine_diff_density_rms           0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.3(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       280
_refine_ls_number_reflns           3995
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0337
_refine_ls_R_factor_gt             0.0296
_refine_ls_restrained_S_all        1.048
_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)+(0.0374P)²+0.0426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0704
_refine_ls_wR_factor_ref           0.0726
_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), O(HA,HB)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3A), 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:
 C6(H6), C7(H7), C16(H16), C17(H17)
2.e X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_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 0.7430(3) 0.80299(14) 0.53861(13) 0.0343(3) Uani 1 1 d . . . . .
 O006 O 1.0670(4) 0.18135(18) -0.16423(19) 0.0364(4) Uani 1 1 d G . . . .
 H00A H 0.929167 0.192809 -0.123311 0.055 Uiso 1 1 d G U . . .
 H00B H 1.087743 0.248593 -0.204082 0.055 Uiso 1 1 d G U . . .
 O1 O 0.5977(3) 0.45239(17) 0.17324(15) 0.0281(3) Uani 1 1 d . . . . .
 H1 H 0.589982 0.420413 0.240124 0.042 Uiso 1 1 calc R U . . .
 O2 O 0.1739(3) 0.52079(16) 0.33965(15) 0.0233(3) Uani 1 1 d . . . . .
 O3 O -0.0629(4) 0.90001(18) 1.16449(16) 0.0308(4) Uani 1 1 d . . . . .
 H3 H 0.062910 0.875700 1.210825 0.046 Uiso 1 1 calc R U . . .
 O4 O 0.3440(4) 0.83458(16) 0.34208(17) 0.0296(4) Uani 1 1 d . . . . .
 H4 H 0.465456 0.910245 0.377924 0.044 Uiso 1 1 calc R U . . .
 N5 N 0.3336(6) 0.0564(2) 0.6167(2) 0.0426(6) Uani 1 1 d . . . . .
 H5A H 0.364210 -0.028367 0.593270 0.051 Uiso 1 1 calc R U . . .
 H5B H 0.244102 0.078077 0.681960 0.051 Uiso 1 1 calc R U . . .
 N6 N 0.7831(5) 0.1688(2) 0.2838(2) 0.0410(6) Uani 1 1 d . . . . .
 H6A H 0.818731 0.084719 0.269047 0.049 Uiso 1 1 calc R U . . .
 H6B H 0.839179 0.225739 0.235421 0.049 Uiso 1 1 calc R U . . .
 O O 0.6288(4) 0.2229(2) -0.0311(2) 0.0436(5) Uani 1 1 d G . . . .
 HA H 0.646785 0.298229 0.032686 0.065 Uiso 1 1 d G U . . .
 HB H 0.454316 0.203905 -0.072958 0.065 Uiso 1 1 d G U . . .
 N1 N 0.3864(4) 0.50265(18) 0.54770(18) 0.0211(4) Uani 1 1 d . . . . .
 N2 N 0.2566(4) 0.36353(19) 0.68209(18) 0.0242(4) Uani 1 1 d . . . . .
 N3 N 0.5899(4) 0.34160(19) 0.39650(19) 0.0256(4) Uani 1 1 d . . . . .
 N4 N 0.5619(4) 0.1165(2) 0.4516(2) 0.0279(4) Uani 1 1 d . . . . .
 C1 C 0.3322(5) 0.4814(2) 0.1284(2) 0.0265(4) Uani 1 1 d . . . . .
 H1A H 0.184078 0.392470 0.101470 0.032 Uiso 1 1 calc R U . . .
 H1B H 0.341987 0.517746 0.048623 0.032 Uiso 1 1 calc R U . . .
 C2 C 0.2489(5) 0.5885(2) 0.2348(2) 0.0226(4) Uani 1 1 d . . . . .
 H2 H 0.080519 0.616793 0.193205 0.027 Uiso 1 1 calc R U . . .
 C3 C 0.3428(4) 0.6010(2) 0.4666(2) 0.0204(4) Uani 1 1 d . . . . .
 H3A H 0.240430 0.669126 0.511222 0.024 Uiso 1 1 calc R U . . .
 C4 C 0.2640(4) 0.4882(2) 0.6584(2) 0.0212(4) Uani 1 1 d . . . . .
 C5 C 0.1887(4) 0.6059(2) 0.7500(2) 0.0218(4) Uani 1 1 d . . . . .
 C6 C 0.3459(5) 0.7461(2) 0.7757(2) 0.0259(5) Uani 1 1 d . . . . .
 H6 H 0.486802 0.767810 0.726132 0.031 Uiso 1 1 calc R U . . .
 C7 C 0.2948(5) 0.8537(2) 0.8741(2) 0.0266(5) Uani 1 1 d . . . . .
 H7 H 0.399536 0.947841 0.889450 0.032 Uiso 1 1 calc R U . . .
 C8 C 0.0911(5) 0.8238(2) 0.9500(2) 0.0250(4) Uani 1 1 d . . . . .
 C9 C 0.0447(6) 0.9441(2) 1.0568(2) 0.0301(5) Uani 1 1 d . . . . .
 H9A H 0.226228 1.014728 1.094046 0.036 Uiso 1 1 calc R U . . .
 H9B H -0.089363 0.990568 1.014161 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.6080(5) 0.6828(2) 0.4329(2) 0.0227(4) Uani 1 1 d . . . . .
 H10 H 0.740696 0.620861 0.412282 0.027 Uiso 1 1 calc R U . . .
 C11 C 0.4827(5) 0.7219(2) 0.3068(2) 0.0233(4) Uani 1 1 d . . . . .
 H11 H 0.625844 0.743206 0.251610 0.028 Uiso 1 1 calc R U . . .
 C12 C 0.3789(5) 0.2920(2) 0.5837(2) 0.0230(4) Uani 1 1 d . . . . .
 C13 C 0.4615(4) 0.3756(2) 0.5012(2) 0.0213(4) Uani 1 1 d . . . . .
 C14 C 0.6411(5) 0.2109(2) 0.3814(2) 0.0266(5) Uani 1 1 d . . . . .
 C15 C 0.4238(5) 0.1532(2) 0.5524(2) 0.0263(5) Uani 1 1 d . . . . .
 C16 C -0.0192(5) 0.5763(2) 0.8248(2) 0.0240(4) Uani 1 1 d . . . . .
 H16 H -0.128518 0.482722 0.807837 0.029 Uiso 1 1 calc R U . . .
 C17 C -0.0657(5) 0.6841(2) 0.9240(2) 0.0260(5) Uani 1 1 d . . . . .
 H17 H -0.205012 0.662484 0.974338 0.031 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 C10 1.396(2) . ?
 O006 H00A 0.8601 . ?
 O006 H00B 0.8599 . ?
 O1 H1 0.8300 . ?
 O1 C1 1.416(3) . ?
 O2 C2 1.459(2) . ?
 O2 C3 1.414(3) . ?
 O3 H3 0.8300 . ?
 O3 C9 1.425(3) . ?
 O4 H4 0.8300 . ?
 O4 C11 1.423(3) . ?
 N5 H5A 0.8700 . ?
 N5 H5B 0.8700 . ?
 N5 C15 1.333(3) . ?
 N6 H6A 0.8700 . ?
 N6 H6B 0.8700 . ?
 N6 C14 1.348(3) . ?
 O HA 0.8600 . ?
 O HB 0.8600 . ?
 N1 C3 1.453(2) . ?
 N1 C4 1.396(3) . ?
 N1 C13 1.384(3) . ?
 N2 C4 1.311(3) . ?
 N2 C12 1.387(3) . ?
 N3 C13 1.345(3) . ?
 N3 C14 1.348(3) . ?
 N4 C14 1.347(3) . ?
 N4 C15 1.348(3) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 C2 1.513(3) . ?
 C2 H2 0.9900 . ?
 C2 C11 1.525(3) . ?
 C3 H3A 0.9900 . ?
 C3 C10 1.522(3) . ?
 C4 C5 1.474(3) . ?
 C5 C6 1.398(3) . ?
 C5 C16 1.395(3) . ?
 C6 H6 0.9400 . ?
 C6 C7 1.391(3) . ?
 C7 H7 0.9400 . ?
 C7 C8 1.388(3) . ?
 C8 C9 1.513(3) . ?
 C8 C17 1.393(3) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C10 H10 0.9900 . ?
 C10 C11 1.524(3) . ?
 C11 H11 0.9900 . ?
 C12 C13 1.372(3) . ?
 C12 C15 1.411(3) . ?
 C16 H16 0.9400 . ?
 C16 C17 1.387(3) . ?
 C17 H17 0.9400 . ?

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
 H00A O006 H00B 104.5 . . ?
 C1 O1 H1 109.5 . . ?
 C3 O2 C2 110.04(15) . . ?
 C9 O3 H3 109.5 . . ?
 C11 O4 H4 109.5 . . ?
 H5A N5 H5B 120.0 . . ?
 C15 N5 H5A 120.0 . . ?
 C15 N5 H5B 120.0 . . ?
 H6A N6 H6B 120.0 . . ?
 C14 N6 H6A 120.0 . . ?
 C14 N6 H6B 120.0 . . ?
 HA O HB 104.5 . . ?
 C4 N1 C3 126.16(17) . . ?
 C13 N1 C3 124.11(17) . . ?
 C13 N1 C4 105.72(16) . . ?
 C4 N2 C12 104.94(17) . . ?
 C13 N3 C14 111.42(18) . . ?
 C14 N4 C15 119.19(18) . . ?
 O1 C1 H1A 109.0 . . ?
 O1 C1 H1B 109.0 . . ?
 O1 C1 C2 112.87(17) . . ?
 H1A C1 H1B 107.8 . . ?
 C2 C1 H1A 109.0 . . ?
 C2 C1 H1B 109.0 . . ?
 O2 C2 C1 108.34(16) . . ?
 O2 C2 H2 109.1 . . ?
 O2 C2 C11 105.86(16) . . ?
 C1 C2 H2 109.1 . . ?
 C1 C2 C11 115.30(18) . . ?
 C11 C2 H2 109.1 . . ?
 O2 C3 N1 107.78(16) . . ?
 O2 C3 H3A 109.3 . . ?
 O2 C3 C10 104.25(16) . . ?
 N1 C3 H3A 109.3 . . ?
 N1 C3 C10 116.51(17) . . ?
 C10 C3 H3A 109.3 . . ?
 N1 C4 C5 123.88(17) . . ?
 N2 C4 N1 112.39(18) . . ?
 N2 C4 C5 123.20(18) . . ?
 C6 C5 C4 120.91(19) . . ?
 C16 C5 C4 119.85(18) . . ?
 C16 C5 C6 118.79(19) . . ?
 C5 C6 H6 119.8 . . ?
 C7 C6 C5 120.3(2) . . ?
 C7 C6 H6 119.8 . . ?
 C6 C7 H7 119.6 . . ?
 C8 C7 C6 120.8(2) . . ?
 C8 C7 H7 119.6 . . ?
 C7 C8 C9 119.0(2) . . ?
 C7 C8 C17 118.7(2) . . ?
 C17 C8 C9 122.4(2) . . ?
 O3 C9 C8 113.90(18) . . ?
 O3 C9 H9A 108.8 . . ?
 O3 C9 H9B 108.8 . . ?
 C8 C9 H9A 108.8 . . ?
 C8 C9 H9B 108.8 . . ?
 H9A C9 H9B 107.7 . . ?
 F1 C10 C3 110.59(17) . . ?
 F1 C10 H10 110.7 . . ?
 F1 C10 C11 112.11(16) . . ?
 C3 C10 H10 110.7 . . ?
 C3 C10 C11 101.83(17) . . ?
 C11 C10 H10 110.7 . . ?
 O4 C11 C2 106.68(17) . . ?
 O4 C11 C10 110.30(17) . . ?
 O4 C11 H11 112.5 . . ?
 C2 C11 H11 112.5 . . ?
 C10 C11 C2 101.76(16) . . ?
 C10 C11 H11 112.5 . . ?
 N2 C12 C15 132.52(19) . . ?
 C13 C12 N2 110.97(18) . . ?
 C13 C12 C15 116.49(19) . . ?
 N3 C13 N1 126.79(18) . . ?
 N3 C13 C12 127.23(19) . . ?
 C12 C13 N1 105.98(17) . . ?
 N6 C14 N3 116.5(2) . . ?
 N4 C14 N6 116.30(19) . . ?
 N4 C14 N3 127.2(2) . . ?
 N5 C15 N4 118.6(2) . . ?
 N5 C15 C12 123.1(2) . . ?
 N4 C15 C12 118.21(19) . . ?
 C5 C16 H16 119.8 . . ?
 C17 C16 C5 120.4(2) . . ?
 C17 C16 H16 119.8 . . ?
 C8 C17 H17 119.5 . . ?
 C16 C17 C8 121.0(2) . . ?
 C16 C17 H17 119.5 . . ?

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
 F1 C10 C11 O4 -43.1(2) . . . . ?
 F1 C10 C11 C2 -156.00(17) . . . . ?
 O1 C1 C2 O2 -71.1(2) . . . . ?
 O1 C1 C2 C11 47.3(3) . . . . ?
 O2 C2 C11 O4 -91.23(19) . . . . ?
 O2 C2 C11 C10 24.4(2) . . . . ?
 O2 C3 C10 F1 157.92(15) . . . . ?
 O2 C3 C10 C11 38.62(19) . . . . ?
 N1 C3 C10 F1 -83.5(2) . . . . ?
 N1 C3 C10 C11 157.22(17) . . . . ?
 N1 C4 C5 C6 -31.2(3) . . . . ?
 N1 C4 C5 C16 156.6(2) . . . . ?
 N2 C4 C5 C6 139.9(2) . . . . ?
 N2 C4 C5 C16 -32.3(3) . . . . ?
 N2 C12 C13 N1 -0.7(2) . . . . ?
 N2 C12 C13 N3 179.2(2) . . . . ?
 N2 C12 C15 N5 3.4(4) . . . . ?
 N2 C12 C15 N4 -177.4(2) . . . . ?
 C1 C2 C11 O4 149.02(17) . . . . ?
 C1 C2 C11 C10 -95.4(2) . . . . ?
 C2 O2 C3 N1 -148.40(16) . . . . ?
 C2 O2 C3 C10 -24.0(2) . . . . ?
 C3 O2 C2 C1 123.78(18) . . . . ?
 C3 O2 C2 C11 -0.4(2) . . . . ?
 C3 N1 C4 N2 157.48(19) . . . . ?
 C3 N1 C4 C5 -30.6(3) . . . . ?
 C3 N1 C13 N3 22.3(3) . . . . ?
 C3 N1 C13 C12 -157.86(19) . . . . ?
 C3 C10 C11 O4 75.2(2) . . . . ?
 C3 C10 C11 C2 -37.77(19) . . . . ?
 C4 N1 C3 O2 -108.6(2) . . . . ?
 C4 N1 C3 C10 134.8(2) . . . . ?
 C4 N1 C13 N3 -179.2(2) . . . . ?
 C4 N1 C13 C12 0.7(2) . . . . ?
 C4 N2 C12 C13 0.4(2) . . . . ?
 C4 N2 C12 C15 -177.5(2) . . . . ?
 C4 C5 C6 C7 -172.3(2) . . . . ?
 C4 C5 C16 C17 171.51(19) . . . . ?
 C5 C6 C7 C8 1.1(3) . . . . ?
 C5 C16 C17 C8 0.7(3) . . . . ?
 C6 C5 C16 C17 -0.9(3) . . . . ?
 C6 C7 C8 C9 179.5(2) . . . . ?
 C6 C7 C8 C17 -1.2(3) . . . . ?
 C7 C8 C9 O3 -153.5(2) . . . . ?
 C7 C8 C17 C16 0.3(3) . . . . ?
 C9 C8 C17 C16 179.6(2) . . . . ?
 C12 N2 C4 N1 0.1(2) . . . . ?
 C12 N2 C4 C5 -171.9(2) . . . . ?
 C13 N1 C3 O2 45.6(2) . . . . ?
 C13 N1 C3 C10 -71.0(3) . . . . ?
 C13 N1 C4 N2 -0.5(2) . . . . ?
 C13 N1 C4 C5 171.41(19) . . . . ?
 C13 N3 C14 N6 -176.6(2) . . . . ?
 C13 N3 C14 N4 4.7(3) . . . . ?
 C13 C12 C15 N5 -174.4(2) . . . . ?
 C13 C12 C15 N4 4.8(3) . . . . ?
 C14 N3 C13 N1 177.9(2) . . . . ?
 C14 N3 C13 C12 -2.0(3) . . . . ?
 C14 N4 C15 N5 176.6(2) . . . . ?
 C14 N4 C15 C12 -2.6(3) . . . . ?
 C15 N4 C14 N6 178.8(2) . . . . ?
 C15 N4 C14 N3 -2.5(4) . . . . ?
 C15 C12 C13 N1 177.59(19) . . . . ?
 C15 C12 C13 N3 -2.5(3) . . . . ?
 C16 C5 C6 C7 0.0(3) . . . . ?
 C17 C8 C9 O3 27.3(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
