data_mo_ydg_lcf_zq_1_0m_a
_audit_creation_date               2022-11-16
_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           'C12 H17 F N6 O4 S, H2 O'
_chemical_formula_sum              'C12 H19 F N6 O5 S'
_chemical_formula_weight           378.39
_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'
 'S' 'S' 0.1246 0.1234 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'

_cell_length_a                     4.89990(10)
_cell_length_b                     10.4794(3)
_cell_length_c                     31.2171(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1602.94(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7838
_cell_measurement_temperature      302(2)
_cell_measurement_theta_max        26.883
_cell_measurement_theta_min        2.341
_shelx_estimated_absorpt_T_max     0.973
_shelx_estimated_absorpt_T_min     0.897
_exptl_absorpt_coefficient_mu      0.253
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6454
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8656.
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      1.568
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               792
_exptl_crystal_size_max            0.44
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0675
_diffrn_reflns_av_unetI/netI       0.0389
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -6
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         40
_diffrn_reflns_limit_l_min         -40
_diffrn_reflns_number              24029
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.489
_diffrn_reflns_theta_min           2.050
_diffrn_ambient_temperature        302.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_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           0.690
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.999
_reflns_number_gt                  3070
_reflns_number_total               3687
_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           0.168
_refine_diff_density_min           -0.272
_refine_diff_density_rms           0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 1100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.06(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       240
_refine_ls_number_reflns           3687
_refine_ls_number_restraints       4
_refine_ls_R_factor_all            0.0470
_refine_ls_R_factor_gt             0.0341
_refine_ls_restrained_S_all        1.031
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0412P)²+0.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0754
_refine_ls_wR_factor_ref           0.0806
_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. Restrained distances
 N2-H2B = N2-H2A
 0.86 with sigma of 0.02
 N2-H2A
 0.85 with sigma of 0.01
 N2-H2B
 0.87 with sigma of 0.02
3.a Free rotating group:
 O00B(H00A,H00B)
3.b Ternary CH refined with riding coordinates:
 C4(H4A), C5(H5A), C13(H13), C14(H14)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2C,H2D), C6(H6A,H6B)
3.d X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O2(H2)
;
_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
 S1 S 0.02536(13) 0.67045(7) 0.29336(2) 0.03779(18) Uani 1 1 d . . . . .
 O6 O 0.1505(3) 0.46474(16) 0.40758(5) 0.0308(4) Uani 1 1 d . . . . .
 N2 N 0.8417(5) 0.9934(2) 0.37073(9) 0.0449(6) Uani 1 1 d D . . . .
 F3 F 0.5927(3) 0.36664(14) 0.32478(5) 0.0436(4) Uani 1 1 d . . . . .
 O4 O 0.6100(4) 0.40421(17) 0.46540(6) 0.0386(5) Uani 1 1 d . . . . .
 H4 H 0.6039 0.4724 0.4526 0.058 Uiso 1 1 calc R U . . .
 O5 O 0.2143(4) 0.21023(18) 0.36012(6) 0.0409(5) Uani 1 1 d . . . . .
 H5 H 0.2986 0.1896 0.3385 0.061 Uiso 1 1 calc R U . . .
 O00B O 0.8162(5) 0.4847(2) 0.54583(8) 0.0625(6) Uani 1 1 d G . . . .
 H00A H 0.7272 0.4461 0.5264 0.094 Uiso 1 1 d G U . . .
 H00B H 0.7070 0.5415 0.5550 0.094 Uiso 1 1 d G U . . .
 O2 O 0.5551(5) 0.55154(18) 0.20324(6) 0.0493(5) Uani 1 1 d . . . . .
 H2 H 0.5883 0.4796 0.1943 0.074 Uiso 1 1 calc R U . . .
 N1 N 0.3502(4) 0.61906(18) 0.36394(6) 0.0260(4) Uani 1 1 d . . . . .
 N3 N 0.6661(4) 0.63934(18) 0.42411(6) 0.0277(4) Uani 1 1 d . . . . .
 N4 N 0.4068(4) 0.81283(19) 0.33441(6) 0.0312(5) Uani 1 1 d . . . . .
 C1 C 0.3873(7) 0.5429(3) 0.24056(9) 0.0444(7) Uani 1 1 d . . . . .
 H1A H 0.4995 0.5284 0.2657 0.053 Uiso 1 1 calc R U . . .
 H1B H 0.2608 0.4722 0.2378 0.053 Uiso 1 1 calc R U . . .
 C2 C 0.2331(6) 0.6659(3) 0.24509(8) 0.0411(6) Uani 1 1 d . . . . .
 H2C H 0.1163 0.6773 0.2203 0.049 Uiso 1 1 calc R U . . .
 H2D H 0.3618 0.7362 0.2457 0.049 Uiso 1 1 calc R U . . .
 C3 C 0.2759(5) 0.7040(2) 0.33179(8) 0.0276(5) Uani 1 1 d . . . . .
 C4 C 0.2746(4) 0.4855(2) 0.36742(8) 0.0264(5) Uani 1 1 d . . . . .
 H4A H 0.1458 0.4637 0.3445 0.032 Uiso 1 1 calc R U . . .
 C5 C 0.2159(5) 0.3372(2) 0.42319(8) 0.0301(5) Uani 1 1 d . . . . .
 H5A H 0.0462 0.2883 0.4259 0.036 Uiso 1 1 calc R U . . .
 C6 C 0.3444(5) 0.3491(3) 0.46665(8) 0.0364(6) Uani 1 1 d . . . . .
 H6A H 0.2280 0.4013 0.4847 0.044 Uiso 1 1 calc R U . . .
 H6B H 0.3562 0.2651 0.4796 0.044 Uiso 1 1 calc R U . . .
 C7 C 0.5412(4) 0.6824(2) 0.38882(7) 0.0253(5) Uani 1 1 d . . . . .
 C8 C 0.8546(5) 0.7223(2) 0.43836(8) 0.0290(5) Uani 1 1 d . . . . .
 N9 N 0.9903(4) 0.6906(2) 0.47441(6) 0.0378(5) Uani 1 1 d . . . . .
 H9A H 0.9546 0.6199 0.4872 0.045 Uiso 1 1 calc R U . . .
 H9B H 1.1126 0.7410 0.4846 0.045 Uiso 1 1 calc R U . . .
 N10 N 0.9201(4) 0.8369(2) 0.42125(7) 0.0330(5) Uani 1 1 d . . . . .
 C11 C 0.7807(5) 0.8793(2) 0.38728(9) 0.0322(6) Uani 1 1 d . . . . .
 C12 C 0.5775(5) 0.7996(2) 0.36967(8) 0.0287(5) Uani 1 1 d . . . . .
 C13 C 0.5126(5) 0.3920(2) 0.36683(7) 0.0281(5) Uani 1 1 d . . . . .
 H13 H 0.6662 0.4254 0.3835 0.034 Uiso 1 1 calc R U . . .
 C14 C 0.3915(5) 0.2761(2) 0.38847(8) 0.0303(5) Uani 1 1 d . . . . .
 H14 H 0.5321 0.2200 0.4005 0.036 Uiso 1 1 calc R U . . .
 H2A H 0.971(5) 1.034(3) 0.3830(9) 0.051(9) Uiso 1 1 d D . . . .
 H2B H 0.751(7) 1.019(4) 0.3490(8) 0.074(13) Uiso 1 1 d D . . . .


_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
 S1 C2 1.819(3) . ?
 S1 C3 1.752(2) . ?
 O6 C4 1.410(3) . ?
 O6 C5 1.458(3) . ?
 N2 C11 1.336(3) . ?
 N2 H2A 0.855(12) . ?
 N2 H2B 0.855(17) . ?
 F3 C13 1.396(3) . ?
 O4 H4 0.8200 . ?
 O4 C6 1.424(3) . ?
 O5 H5 0.8200 . ?
 O5 C14 1.419(3) . ?
 O00B H00A 0.8502 . ?
 O00B H00B 0.8502 . ?
 O2 H2 0.8200 . ?
 O2 C1 1.429(3) . ?
 N1 C3 1.390(3) . ?
 N1 C4 1.452(3) . ?
 N1 C7 1.386(3) . ?
 N3 C7 1.339(3) . ?
 N3 C8 1.345(3) . ?
 N4 C3 1.311(3) . ?
 N4 C12 1.389(3) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.501(4) . ?
 C2 H2C 0.9700 . ?
 C2 H2D 0.9700 . ?
 C4 H4A 0.9800 . ?
 C4 C13 1.523(3) . ?
 C5 H5A 0.9800 . ?
 C5 C6 1.501(4) . ?
 C5 C14 1.525(3) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C7 C12 1.378(3) . ?
 C8 N9 1.349(3) . ?
 C8 N10 1.353(3) . ?
 N9 H9A 0.8600 . ?
 N9 H9B 0.8600 . ?
 N10 C11 1.337(3) . ?
 C11 C12 1.411(3) . ?
 C13 H13 0.9800 . ?
 C13 C14 1.511(3) . ?
 C14 H14 0.9800 . ?

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 S1 C2 100.39(12) . . ?
 C4 O6 C5 110.08(17) . . ?
 C11 N2 H2A 116(2) . . ?
 C11 N2 H2B 118(3) . . ?
 H2A N2 H2B 126(3) . . ?
 C6 O4 H4 109.5 . . ?
 C14 O5 H5 109.5 . . ?
 H00A O00B H00B 104.5 . . ?
 C1 O2 H2 109.5 . . ?
 C3 N1 C4 127.2(2) . . ?
 C7 N1 C3 105.95(19) . . ?
 C7 N1 C4 126.3(2) . . ?
 C7 N3 C8 111.6(2) . . ?
 C3 N4 C12 104.90(19) . . ?
 O2 C1 H1A 110.1 . . ?
 O2 C1 H1B 110.1 . . ?
 O2 C1 C2 108.2(2) . . ?
 H1A C1 H1B 108.4 . . ?
 C2 C1 H1A 110.1 . . ?
 C2 C1 H1B 110.1 . . ?
 S1 C2 H2C 109.1 . . ?
 S1 C2 H2D 109.1 . . ?
 C1 C2 S1 112.47(19) . . ?
 C1 C2 H2C 109.1 . . ?
 C1 C2 H2D 109.1 . . ?
 H2C C2 H2D 107.8 . . ?
 N1 C3 S1 123.34(17) . . ?
 N4 C3 S1 124.04(19) . . ?
 N4 C3 N1 112.6(2) . . ?
 O6 C4 N1 108.97(19) . . ?
 O6 C4 H4A 109.5 . . ?
 O6 C4 C13 104.00(18) . . ?
 N1 C4 H4A 109.5 . . ?
 N1 C4 C13 115.09(18) . . ?
 C13 C4 H4A 109.5 . . ?
 O6 C5 H5A 108.7 . . ?
 O6 C5 C6 108.5(2) . . ?
 O6 C5 C14 105.76(19) . . ?
 C6 C5 H5A 108.7 . . ?
 C6 C5 C14 116.2(2) . . ?
 C14 C5 H5A 108.7 . . ?
 O4 C6 C5 113.1(2) . . ?
 O4 C6 H6A 109.0 . . ?
 O4 C6 H6B 109.0 . . ?
 C5 C6 H6A 109.0 . . ?
 C5 C6 H6B 109.0 . . ?
 H6A C6 H6B 107.8 . . ?
 N3 C7 N1 127.5(2) . . ?
 N3 C7 C12 126.8(2) . . ?
 C12 C7 N1 105.7(2) . . ?
 N3 C8 N9 117.1(2) . . ?
 N3 C8 N10 127.3(2) . . ?
 N9 C8 N10 115.6(2) . . ?
 C8 N9 H9A 120.0 . . ?
 C8 N9 H9B 120.0 . . ?
 H9A N9 H9B 120.0 . . ?
 C11 N10 C8 119.1(2) . . ?
 N2 C11 N10 119.3(2) . . ?
 N2 C11 C12 122.5(3) . . ?
 N10 C11 C12 118.2(2) . . ?
 N4 C12 C11 132.4(2) . . ?
 C7 C12 N4 110.8(2) . . ?
 C7 C12 C11 116.7(2) . . ?
 F3 C13 C4 110.43(19) . . ?
 F3 C13 H13 110.6 . . ?
 F3 C13 C14 112.21(19) . . ?
 C4 C13 H13 110.6 . . ?
 C14 C13 C4 102.18(18) . . ?
 C14 C13 H13 110.6 . . ?
 O5 C14 C5 107.60(18) . . ?
 O5 C14 C13 110.6(2) . . ?
 O5 C14 H14 112.1 . . ?
 C5 C14 H14 112.1 . . ?
 C13 C14 C5 101.64(19) . . ?
 C13 C14 H14 112.1 . . ?

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
 O6 C4 C13 F3 158.10(18) . . . . ?
 O6 C4 C13 C14 38.6(2) . . . . ?
 O6 C5 C6 O4 -69.6(3) . . . . ?
 O6 C5 C14 O5 -91.3(2) . . . . ?
 O6 C5 C14 C13 25.0(2) . . . . ?
 N2 C11 C12 N4 1.1(4) . . . . ?
 N2 C11 C12 C7 177.7(2) . . . . ?
 F3 C13 C14 O5 -42.3(3) . . . . ?
 F3 C13 C14 C5 -156.39(18) . . . . ?
 O2 C1 C2 S1 -176.74(19) . . . . ?
 N1 C4 C13 F3 -82.8(2) . . . . ?
 N1 C4 C13 C14 157.7(2) . . . . ?
 N1 C7 C12 N4 2.2(3) . . . . ?
 N1 C7 C12 C11 -175.2(2) . . . . ?
 N3 C7 C12 N4 -178.0(2) . . . . ?
 N3 C7 C12 C11 4.7(4) . . . . ?
 N3 C8 N10 C11 2.9(4) . . . . ?
 C2 S1 C3 N1 -114.1(2) . . . . ?
 C2 S1 C3 N4 68.4(2) . . . . ?
 C3 S1 C2 C1 78.3(2) . . . . ?
 C3 N1 C4 O6 -124.9(2) . . . . ?
 C3 N1 C4 C13 118.8(2) . . . . ?
 C3 N1 C7 N3 178.3(2) . . . . ?
 C3 N1 C7 C12 -1.8(2) . . . . ?
 C3 N4 C12 C7 -1.6(3) . . . . ?
 C3 N4 C12 C11 175.1(3) . . . . ?
 C4 O6 C5 C6 124.2(2) . . . . ?
 C4 O6 C5 C14 -1.1(2) . . . . ?
 C4 N1 C3 S1 11.2(3) . . . . ?
 C4 N1 C3 N4 -171.1(2) . . . . ?
 C4 N1 C7 N3 -9.6(4) . . . . ?
 C4 N1 C7 C12 170.2(2) . . . . ?
 C4 C13 C14 O5 75.9(2) . . . . ?
 C4 C13 C14 C5 -38.1(2) . . . . ?
 C5 O6 C4 N1 -146.54(18) . . . . ?
 C5 O6 C4 C13 -23.3(2) . . . . ?
 C6 C5 C14 O5 148.3(2) . . . . ?
 C6 C5 C14 C13 -95.4(2) . . . . ?
 C7 N1 C3 S1 -176.90(16) . . . . ?
 C7 N1 C3 N4 0.9(3) . . . . ?
 C7 N1 C4 O6 64.7(3) . . . . ?
 C7 N1 C4 C13 -51.6(3) . . . . ?
 C7 N3 C8 N9 178.6(2) . . . . ?
 C7 N3 C8 N10 0.5(3) . . . . ?
 C8 N3 C7 N1 175.4(2) . . . . ?
 C8 N3 C7 C12 -4.4(3) . . . . ?
 C8 N10 C11 N2 178.9(2) . . . . ?
 C8 N10 C11 C12 -2.5(3) . . . . ?
 N9 C8 N10 C11 -175.2(2) . . . . ?
 N10 C11 C12 N4 -177.4(2) . . . . ?
 N10 C11 C12 C7 -0.8(3) . . . . ?
 C12 N4 C3 S1 178.20(17) . . . . ?
 C12 N4 C3 N1 0.5(3) . . . . ?
 C14 C5 C6 O4 49.3(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
