# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

data_170525_s3_wz
_audit_creation_date              2017-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C14 H16 Cl N3 O6 S'
_chemical_formula_sum             'C14 H16 Cl N3 O6 S'
_chemical_formula_weight          389.81
_chemical_melting_point           ?
_chemical_oxdiff_formula          c12h12n2o3cl1s1
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'
 'Cl' 'Cl' 0.1484 0.1585 '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       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    7.8621(4)
_cell_length_b                    10.1290(5)
_cell_length_c                    12.5926(5)
_cell_angle_alpha                 70.829(4)
_cell_angle_beta                  76.104(4)
_cell_angle_gamma                 67.503(5)
_cell_volume                      867.55(8)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     2775
_cell_measurement_temperature     293(2)
_cell_measurement_theta_max       29.0510
_cell_measurement_theta_min       3.4790
_shelx_estimated_absorpt_T_max    0.993
_shelx_estimated_absorpt_T_min    0.895
_exptl_absorpt_coefficient_mu     0.377
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.90264
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             ?
_exptl_crystal_density_diffrn     1.492
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        ''
_exptl_crystal_F_000              404
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.02
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0194
_diffrn_reflns_av_unetI/netI      0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_number             7194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.369
_diffrn_reflns_theta_min          2.917
_diffrn_ambient_temperature       293.15
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  16.0874
_diffrn_detector_type             Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   0.8000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -99.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00    7.00   0.8000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -99.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   27.40   0.8000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -38.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   54.00   89.20   0.8000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -178.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   53.00   0.8000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -99.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -35.00   85.00   0.8000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856    0.0000 -120.0000 150
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'Xcalibur, Eos'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       -0.0409718000
_diffrn_orient_matrix_UB_12       0.0757025000
_diffrn_orient_matrix_UB_13       0.0000918000
_diffrn_orient_matrix_UB_21       0.0234618000
_diffrn_orient_matrix_UB_22       0.0210507000
_diffrn_orient_matrix_UB_23       -0.0597144000
_diffrn_orient_matrix_UB_31       -0.0864479000
_diffrn_orient_matrix_UB_32       -0.0005035000
_diffrn_orient_matrix_UB_33       -0.0072572000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2457
_reflns_number_total              3544
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.665
_refine_diff_density_min          -0.500
_refine_diff_density_rms          0.051
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.098
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      240
_refine_ls_number_reflns          3544
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0752
_refine_ls_R_factor_gt            0.0492
_refine_ls_restrained_S_all       1.098
_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)+(0.0621P)²+0.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1246
_refine_ls_wR_factor_ref          0.1343
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      direct
_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
 Cl1 Cl 1.34954(11) 0.38448(9) 0.35120(8) 0.0646(3) Uani 1 1 d . . . . .
 S1 S 1.23215(9) 0.75436(8) 0.25246(6) 0.0414(2) Uani 1 1 d . . . . .
 O1 O 1.3754(3) 0.7092(2) 0.16535(18) 0.0586(6) Uani 1 1 d . . . . .
 O2 O 1.2846(3) 0.7696(3) 0.34734(18) 0.0578(6) Uani 1 1 d . . . . .
 O3 O 0.7745(3) 1.2311(3) 0.3639(2) 0.0665(6) Uani 1 1 d . . . . .
 O4 O 0.8091(3) 1.2085(2) 0.18830(18) 0.0537(5) Uani 1 1 d . . . . .
 O5 O 0.8140(3) 0.9711(3) 0.06008(17) 0.0582(6) Uani 1 1 d . . . . .
 O6 O 0.5827(2) 1.0244(2) 0.19931(17) 0.0477(5) Uani 1 1 d . . . . .
 N1 N 1.0744(3) 0.9086(3) 0.1965(2) 0.0407(6) Uani 1 1 d . . . . .
 H1 H 1.087(4) 0.924(3) 0.131(2) 0.044(9) Uiso 1 1 d . . . . .
 N2 N 0.7812(4) 0.9288(3) 0.4426(2) 0.0536(6) Uani 1 1 d . . . . .
 N3 N 0.7308(6) 0.9950(4) 0.5256(3) 0.0759(10) Uani 1 1 d . . . . .
 H3A H 0.728(5) 1.091(5) 0.504(3) 0.076(12) Uiso 1 1 d . . . . .
 H3B H 0.701(7) 0.948(6) 0.583(5) 0.14(2) Uiso 1 1 d . . . . .
 C1 C 1.1209(4) 0.4996(3) 0.3458(2) 0.0424(7) Uani 1 1 d . . . . .
 C2 C 1.0803(3) 0.6504(3) 0.3035(2) 0.0361(6) Uani 1 1 d . . . . .
 C3 C 0.8981(3) 0.7463(3) 0.3020(2) 0.0331(6) Uani 1 1 d . . . . .
 C4 C 0.7544(4) 0.6883(3) 0.3417(2) 0.0428(7) Uani 1 1 d . . . . .
 H4 H 0.6315 0.7505 0.3416 0.051 Uiso 1 1 calc R . . . .
 C5 C 0.7967(4) 0.5370(3) 0.3815(3) 0.0514(8) Uani 1 1 d . . . . .
 H5 H 0.7005 0.4977 0.4072 0.062 Uiso 1 1 calc R . . . .
 C6 C 0.9779(4) 0.4417(3) 0.3842(3) 0.0505(8) Uani 1 1 d . . . . .
 H6 H 1.0030 0.3399 0.4117 0.061 Uiso 1 1 calc R . . . .
 C7 C 0.8841(3) 0.9099(3) 0.2507(2) 0.0355(6) Uani 1 1 d . . . . .
 C8 C 0.8184(3) 0.9978(3) 0.3387(2) 0.0370(6) Uani 1 1 d . . . . .
 C9 C 0.7996(4) 1.1558(3) 0.3006(3) 0.0444(7) Uani 1 1 d . . . . .
 C10 C 0.7852(5) 1.3657(4) 0.1413(3) 0.0678(10) Uani 1 1 d . . . . .
 H10A H 0.8773 1.3897 0.1638 0.081 Uiso 1 1 calc R . . . .
 H10B H 0.6626 1.4253 0.1683 0.081 Uiso 1 1 calc R . . . .
 C11 C 0.8091(7) 1.3947(5) 0.0153(4) 0.1070(16) Uani 1 1 d . . . . .
 H11A H 0.8061 1.4951 -0.0196 0.161 Uiso 1 1 calc GR . . . .
 H11B H 0.7103 1.3793 -0.0061 0.161 Uiso 1 1 calc GR . . . .
 H11C H 0.9261 1.3283 -0.0093 0.161 Uiso 1 1 calc GR . . . .
 C12 C 0.7581(4) 0.9739(3) 0.1573(2) 0.0413(6) Uani 1 1 d . . . . .
 C13 C 0.4479(4) 1.0870(5) 0.1173(3) 0.0714(10) Uani 1 1 d . . . . .
 H13A H 0.4975 1.1436 0.0467 0.086 Uiso 1 1 calc R . . . .
 H13B H 0.4264 1.0075 0.1017 0.086 Uiso 1 1 calc R . . . .
 C14 C 0.2789(6) 1.1797(5) 0.1616(4) 0.1025(16) Uani 1 1 d . . . . .
 H14A H 0.1932 1.2226 0.1068 0.154 Uiso 1 1 calc GR . . . .
 H14B H 0.3010 1.2571 0.1786 0.154 Uiso 1 1 calc GR . . . .
 H14C H 0.2274 1.1224 0.2297 0.154 Uiso 1 1 calc GR . . . .


_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
 Cl1 C1 1.732(3) . ?
 S1 O1 1.422(2) . ?
 S1 O2 1.424(2) . ?
 S1 N1 1.640(3) . ?
 S1 C2 1.760(3) . ?
 O3 C9 1.210(3) . ?
 O4 C9 1.331(3) . ?
 O4 C10 1.459(3) . ?
 O5 C12 1.204(3) . ?
 O6 C12 1.315(3) . ?
 O6 C13 1.474(4) . ?
 N1 H1 0.77(3) . ?
 N1 C7 1.485(3) . ?
 N2 N3 1.325(4) . ?
 N2 C8 1.288(3) . ?
 N3 H3A 0.91(4) . ?
 N3 H3B 0.77(5) . ?
 C1 C2 1.376(4) . ?
 C1 C6 1.377(4) . ?
 C2 C3 1.390(4) . ?
 C3 C4 1.384(3) . ?
 C3 C7 1.538(4) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.377(4) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.383(4) . ?
 C6 H6 0.9300 . ?
 C7 C8 1.520(4) . ?
 C7 C12 1.533(4) . ?
 C8 C9 1.471(4) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C11 1.494(5) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C14 1.411(5) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?

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
 O1 S1 O2 117.74(13) . . ?
 O1 S1 N1 109.25(13) . . ?
 O1 S1 C2 114.61(13) . . ?
 O2 S1 N1 109.69(14) . . ?
 O2 S1 C2 108.21(12) . . ?
 N1 S1 C2 94.93(12) . . ?
 C9 O4 C10 117.2(2) . . ?
 C12 O6 C13 115.7(2) . . ?
 S1 N1 H1 111(2) . . ?
 C7 N1 S1 111.48(17) . . ?
 C7 N1 H1 113(2) . . ?
 C8 N2 N3 121.7(3) . . ?
 N2 N3 H3A 115(2) . . ?
 N2 N3 H3B 114(4) . . ?
 H3A N3 H3B 130(5) . . ?
 C2 C1 Cl1 120.1(2) . . ?
 C2 C1 C6 119.3(3) . . ?
 C6 C1 Cl1 120.6(2) . . ?
 C1 C2 S1 129.2(2) . . ?
 C1 C2 C3 121.5(2) . . ?
 C3 C2 S1 109.2(2) . . ?
 C2 C3 C7 113.0(2) . . ?
 C4 C3 C2 119.1(2) . . ?
 C4 C3 C7 127.8(2) . . ?
 C3 C4 H4 120.6 . . ?
 C5 C4 C3 118.8(3) . . ?
 C5 C4 H4 120.6 . . ?
 C4 C5 H5 119.0 . . ?
 C4 C5 C6 122.0(3) . . ?
 C6 C5 H5 119.0 . . ?
 C1 C6 C5 119.1(3) . . ?
 C1 C6 H6 120.4 . . ?
 C5 C6 H6 120.4 . . ?
 N1 C7 C3 105.8(2) . . ?
 N1 C7 C8 109.4(2) . . ?
 N1 C7 C12 108.3(2) . . ?
 C8 C7 C3 113.1(2) . . ?
 C8 C7 C12 112.8(2) . . ?
 C12 C7 C3 107.2(2) . . ?
 N2 C8 C7 117.6(2) . . ?
 N2 C8 C9 124.0(3) . . ?
 C9 C8 C7 118.5(2) . . ?
 O3 C9 O4 123.4(3) . . ?
 O3 C9 C8 124.0(3) . . ?
 O4 C9 C8 112.6(2) . . ?
 O4 C10 H10A 110.4 . . ?
 O4 C10 H10B 110.4 . . ?
 O4 C10 C11 106.6(3) . . ?
 H10A C10 H10B 108.6 . . ?
 C11 C10 H10A 110.4 . . ?
 C11 C10 H10B 110.4 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 O5 C12 O6 125.4(3) . . ?
 O5 C12 C7 123.6(2) . . ?
 O6 C12 C7 110.9(2) . . ?
 O6 C13 H13A 109.7 . . ?
 O6 C13 H13B 109.7 . . ?
 H13A C13 H13B 108.2 . . ?
 C14 C13 O6 110.0(3) . . ?
 C14 C13 H13A 109.7 . . ?
 C14 C13 H13B 109.7 . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?

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
 Cl1 C1 C2 S1 -1.3(4) . . . . ?
 Cl1 C1 C2 C3 -177.5(2) . . . . ?
 Cl1 C1 C6 C5 178.3(2) . . . . ?
 S1 N1 C7 C3 -23.2(3) . . . . ?
 S1 N1 C7 C8 98.8(2) . . . . ?
 S1 N1 C7 C12 -137.8(2) . . . . ?
 S1 C2 C3 C4 -178.25(19) . . . . ?
 S1 C2 C3 C7 3.4(3) . . . . ?
 O1 S1 N1 C7 141.17(19) . . . . ?
 O1 S1 C2 C1 54.3(3) . . . . ?
 O1 S1 C2 C3 -129.1(2) . . . . ?
 O2 S1 N1 C7 -88.4(2) . . . . ?
 O2 S1 C2 C1 -79.3(3) . . . . ?
 O2 S1 C2 C3 97.3(2) . . . . ?
 N1 S1 C2 C1 168.1(3) . . . . ?
 N1 S1 C2 C3 -15.3(2) . . . . ?
 N1 C7 C8 N2 -118.3(3) . . . . ?
 N1 C7 C8 C9 62.2(3) . . . . ?
 N1 C7 C12 O5 24.6(4) . . . . ?
 N1 C7 C12 O6 -158.6(2) . . . . ?
 N2 C8 C9 O3 11.5(5) . . . . ?
 N2 C8 C9 O4 -167.1(3) . . . . ?
 N3 N2 C8 C7 177.1(3) . . . . ?
 N3 N2 C8 C9 -3.5(5) . . . . ?
 C1 C2 C3 C4 -1.4(4) . . . . ?
 C1 C2 C3 C7 -179.7(2) . . . . ?
 C2 S1 N1 C7 23.0(2) . . . . ?
 C2 C1 C6 C5 -1.3(4) . . . . ?
 C2 C3 C4 C5 -0.1(4) . . . . ?
 C2 C3 C7 N1 11.9(3) . . . . ?
 C2 C3 C7 C8 -107.8(2) . . . . ?
 C2 C3 C7 C12 127.2(2) . . . . ?
 C3 C4 C5 C6 0.9(4) . . . . ?
 C3 C7 C8 N2 -0.7(3) . . . . ?
 C3 C7 C8 C9 179.8(2) . . . . ?
 C3 C7 C12 O5 -89.0(3) . . . . ?
 C3 C7 C12 O6 87.7(3) . . . . ?
 C4 C3 C7 N1 -166.3(2) . . . . ?
 C4 C3 C7 C8 74.0(3) . . . . ?
 C4 C3 C7 C12 -51.0(3) . . . . ?
 C4 C5 C6 C1 -0.2(5) . . . . ?
 C6 C1 C2 S1 178.3(2) . . . . ?
 C6 C1 C2 C3 2.1(4) . . . . ?
 C7 C3 C4 C5 177.9(3) . . . . ?
 C7 C8 C9 O3 -169.0(3) . . . . ?
 C7 C8 C9 O4 12.4(3) . . . . ?
 C8 C7 C12 O5 145.8(3) . . . . ?
 C8 C7 C12 O6 -37.4(3) . . . . ?
 C9 O4 C10 C11 177.9(3) . . . . ?
 C10 O4 C9 O3 -0.8(4) . . . . ?
 C10 O4 C9 C8 177.8(2) . . . . ?
 C12 O6 C13 C14 -160.3(4) . . . . ?
 C12 C7 C8 N2 121.2(3) . . . . ?
 C12 C7 C8 C9 -58.3(3) . . . . ?
 C13 O6 C12 O5 -2.5(4) . . . . ?
 C13 O6 C12 C7 -179.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
