data_190312_ccw_9_5_3_0m
_audit_creation_date               2019-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_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           'C H Cl3, C33 H30 F N3 O5 S2'
_chemical_formula_sum              'C34 H31 Cl3 F N3 O5 S2'
_chemical_formula_weight           751.09
_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'
 'Cl' 'Cl' 0.1484 0.1585 '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        '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                     9.6255(4)
_cell_length_b                     11.1263(5)
_cell_length_c                     17.2047(8)
_cell_angle_alpha                  106.863(2)
_cell_angle_beta                   98.061(2)
_cell_angle_gamma                  93.610(2)
_cell_volume                       1735.43(13)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9161
_cell_measurement_temperature      170(2)
_cell_measurement_theta_max        29.54
_cell_measurement_theta_min        2.51
_shelx_estimated_absorpt_T_max     0.913
_shelx_estimated_absorpt_T_min     0.812
_exptl_absorpt_coefficient_mu      0.436
_exptl_absorpt_correction_T_max    0.7459
_exptl_absorpt_correction_T_min    0.6662
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.8931.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.437
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               776
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.407
_exptl_crystal_size_min            0.214
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0305
_diffrn_reflns_av_unetI/netI       0.0331
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              30531
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.573
_diffrn_reflns_theta_min           2.302
_diffrn_ambient_temperature        170.01
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.991
_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_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8218
_reflns_number_total               9649
_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 V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.980
_refine_diff_density_min           -0.823
_refine_diff_density_rms           0.062
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       437
_refine_ls_number_reflns           9649
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0587
_refine_ls_R_factor_gt             0.0493
_refine_ls_restrained_S_all        1.045
_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)+(0.0661P)²+1.1424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1327
_refine_ls_wR_factor_ref           0.1402
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens     geom
_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
 Cl1 Cl 0.62707(8) 0.22074(8) 0.48307(5) 0.06481(19) Uani 1 1 d . . . . .
 Cl2 Cl 0.92902(7) 0.24987(8) 0.53027(4) 0.06179(19) Uani 1 1 d . . . . .
 Cl3 Cl 0.76283(10) 0.05338(7) 0.56346(4) 0.0674(2) Uani 1 1 d . . . . .
 C34 C 0.7663(3) 0.2073(2) 0.55659(14) 0.0433(5) Uani 1 1 d . . . . .
 H34 H 0.757467 0.266254 0.611506 0.052 Uiso 1 1 calc R . . . .
 S1 S 0.21364(7) 0.80210(5) 0.79765(3) 0.04210(14) Uani 1 1 d . . . . .
 S2 S 0.93259(4) 0.42345(4) 0.81387(2) 0.02218(9) Uani 1 1 d . . . . .
 F1 F 0.80739(19) 0.7538(2) 0.55104(12) 0.0795(6) Uani 1 1 d . . . . .
 O1 O 0.3139(3) 0.82903(17) 0.87142(10) 0.0663(6) Uani 1 1 d . . . . .
 O2 O 0.0661(2) 0.7887(2) 0.80156(15) 0.0723(7) Uani 1 1 d . . . . .
 O3 O 0.65799(13) 0.31288(12) 0.73948(8) 0.0306(3) Uani 1 1 d . . . . .
 O4 O 0.95161(14) 0.37933(12) 0.72979(8) 0.0301(3) Uani 1 1 d . . . . .
 O5 O 1.03951(12) 0.51502(11) 0.87144(8) 0.0273(2) Uani 1 1 d . . . . .
 N1 N 0.31378(15) 0.52749(14) 0.81352(9) 0.0259(3) Uani 1 1 d . . . . .
 H1 H 0.233519 0.526593 0.832442 0.031 Uiso 1 1 calc R . . . .
 N2 N 0.25339(17) 0.67104(15) 0.73469(10) 0.0319(3) Uani 1 1 d . . . . .
 N3 N 0.78441(14) 0.49451(13) 0.82153(9) 0.0239(3) Uani 1 1 d . . . . .
 C1 C 0.34935(18) 0.59882(16) 0.76457(11) 0.0266(3) Uani 1 1 d . . . . .
 C2 C 0.48208(17) 0.57430(16) 0.74672(11) 0.0256(3) Uani 1 1 d . . . . .
 C3 C 0.52664(17) 0.48565(15) 0.78746(10) 0.0241(3) Uani 1 1 d . . . . .
 C4 C 0.42094(16) 0.45825(15) 0.82854(10) 0.0232(3) Uani 1 1 d . . . . .
 C5 C 0.1515(2) 0.6078(2) 0.65969(15) 0.0457(5) Uani 1 1 d . . . . .
 H5A H 0.074510 0.559884 0.673343 0.069 Uiso 1 1 calc GR . . . .
 H5B H 0.198789 0.550158 0.619738 0.069 Uiso 1 1 calc GR . . . .
 H5C H 0.113058 0.671268 0.635893 0.069 Uiso 1 1 calc GR . . . .
 C6 C 0.2422(2) 0.91834(17) 0.74935(12) 0.0320(4) Uani 1 1 d . . . . .
 C7 C 0.1340(2) 0.93930(19) 0.69411(14) 0.0368(4) Uani 1 1 d . . . . .
 H7 H 0.044286 0.891128 0.682083 0.044 Uiso 1 1 calc R . . . .
 C8 C 0.1588(2) 1.0318(2) 0.65669(13) 0.0385(4) Uani 1 1 d . . . . .
 H8 H 0.084913 1.046804 0.619008 0.046 Uiso 1 1 calc R . . . .
 C9 C 0.2892(2) 1.10294(18) 0.67309(12) 0.0358(4) Uani 1 1 d . . . . .
 C10 C 0.3965(2) 1.0794(2) 0.72817(14) 0.0399(4) Uani 1 1 d . . . . .
 H10 H 0.486847 1.126185 0.739291 0.048 Uiso 1 1 calc R . . . .
 C11 C 0.3732(2) 0.98901(19) 0.76689(13) 0.0389(4) Uani 1 1 d . . . . .
 H11 H 0.446577 0.975203 0.805389 0.047 Uiso 1 1 calc R . . . .
 C12 C 0.3128(3) 1.2045(2) 0.63312(16) 0.0542(6) Uani 1 1 d . . . . .
 H12A H 0.237845 1.192336 0.585840 0.081 Uiso 1 1 calc GR . . . .
 H12B H 0.404524 1.199802 0.614433 0.081 Uiso 1 1 calc GR . . . .
 H12C H 0.311592 1.287475 0.673055 0.081 Uiso 1 1 calc GR . . . .
 C13 C 0.56206(18) 0.62216(17) 0.69250(11) 0.0279(3) Uani 1 1 d . . . . .
 C14 C 0.5897(2) 0.7505(2) 0.70447(14) 0.0416(5) Uani 1 1 d . . . . .
 H14 H 0.552993 0.809160 0.746591 0.050 Uiso 1 1 calc R . . . .
 C15 C 0.6712(3) 0.7946(2) 0.65520(16) 0.0502(6) Uani 1 1 d . . . . .
 H15 H 0.688601 0.882534 0.662618 0.060 Uiso 1 1 calc R . . . .
 C16 C 0.7242(2) 0.7100(3) 0.59718(16) 0.0513(6) Uani 1 1 d . . . . .
 C17 C 0.6996(4) 0.5831(3) 0.58280(19) 0.0684(9) Uani 1 1 d . . . . .
 H17 H 0.738023 0.525807 0.540813 0.082 Uiso 1 1 calc R . . . .
 C18 C 0.6169(3) 0.5392(2) 0.63095(16) 0.0536(6) Uani 1 1 d . . . . .
 H18 H 0.597890 0.450870 0.621369 0.064 Uiso 1 1 calc R . . . .
 C19 C 0.65756(16) 0.42225(15) 0.77994(10) 0.0236(3) Uani 1 1 d . . . . .
 C20 C 0.7963(2) 0.62782(17) 0.87157(14) 0.0386(5) Uani 1 1 d . . . . .
 H20A H 0.839303 0.636423 0.928289 0.058 Uiso 1 1 calc GR . . . .
 H20B H 0.702133 0.656625 0.871173 0.058 Uiso 1 1 calc GR . . . .
 H20C H 0.855374 0.679220 0.848567 0.058 Uiso 1 1 calc GR . . . .
 C21 C 0.90652(17) 0.29457(15) 0.85141(10) 0.0238(3) Uani 1 1 d . . . . .
 C22 C 0.8949(2) 0.17282(17) 0.79857(12) 0.0338(4) Uani 1 1 d . . . . .
 H22 H 0.900800 0.158058 0.741967 0.041 Uiso 1 1 calc R . . . .
 C23 C 0.8743(3) 0.07283(18) 0.82997(14) 0.0415(5) Uani 1 1 d . . . . .
 H23 H 0.868684 -0.011150 0.794446 0.050 Uiso 1 1 calc R . . . .
 C24 C 0.8618(2) 0.09210(18) 0.91179(13) 0.0357(4) Uani 1 1 d . . . . .
 C25 C 0.8788(2) 0.21584(18) 0.96444(12) 0.0319(4) Uani 1 1 d . . . . .
 H25 H 0.875220 0.230536 1.021311 0.038 Uiso 1 1 calc R . . . .
 C26 C 0.90072(18) 0.31739(16) 0.93474(11) 0.0273(3) Uani 1 1 d . . . . .
 H26 H 0.911649 0.401439 0.970744 0.033 Uiso 1 1 calc R . . . .
 C27 C 0.8289(3) -0.0183(2) 0.94247(18) 0.0565(6) Uani 1 1 d . . . . .
 H27A H 0.831576 0.011688 1.002195 0.085 Uiso 1 1 calc GR . . . .
 H27B H 0.898966 -0.078188 0.929708 0.085 Uiso 1 1 calc GR . . . .
 H27C H 0.734597 -0.060407 0.915489 0.085 Uiso 1 1 calc GR . . . .
 C28 C 0.41389(18) 0.37372(16) 0.87949(11) 0.0258(3) Uani 1 1 d . . . . .
 C29 C 0.5335(2) 0.36098(19) 0.93078(12) 0.0331(4) Uani 1 1 d . . . . .
 H29 H 0.619888 0.410261 0.934629 0.040 Uiso 1 1 calc R . . . .
 C30 C 0.5278(2) 0.2770(2) 0.97637(13) 0.0403(5) Uani 1 1 d . . . . .
 H30 H 0.610508 0.267654 1.010420 0.048 Uiso 1 1 calc R . . . .
 C31 C 0.4011(2) 0.2063(2) 0.97225(14) 0.0426(5) Uani 1 1 d . . . . .
 H31 H 0.397027 0.149000 1.003635 0.051 Uiso 1 1 calc R . . . .
 C32 C 0.2819(2) 0.2196(2) 0.92278(15) 0.0410(5) Uani 1 1 d . . . . .
 H32 H 0.195208 0.171769 0.920438 0.049 Uiso 1 1 calc R . . . .
 C33 C 0.28698(19) 0.30240(18) 0.87602(13) 0.0319(4) Uani 1 1 d . . . . .
 H33 H 0.204070 0.310547 0.841662 0.038 Uiso 1 1 calc R . . . .


_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 C34 1.754(2) . ?
 Cl2 C34 1.764(2) . ?
 Cl3 C34 1.749(3) . ?
 C34 H34 1.0000 . ?
 S1 O1 1.425(2) . ?
 S1 O2 1.432(2) . ?
 S1 N2 1.6481(16) . ?
 S1 C6 1.7556(19) . ?
 S2 O4 1.4284(13) . ?
 S2 O5 1.4404(12) . ?
 S2 N3 1.6766(14) . ?
 S2 C21 1.7533(17) . ?
 F1 C16 1.365(2) . ?
 O3 C19 1.215(2) . ?
 N1 H1 0.8800 . ?
 N1 C1 1.375(2) . ?
 N1 C4 1.366(2) . ?
 N2 C1 1.401(2) . ?
 N2 C5 1.468(3) . ?
 N3 C19 1.395(2) . ?
 N3 C20 1.471(2) . ?
 C1 C2 1.381(2) . ?
 C2 C3 1.421(2) . ?
 C2 C13 1.478(2) . ?
 C3 C4 1.384(2) . ?
 C3 C19 1.486(2) . ?
 C4 C28 1.464(2) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 C7 1.387(3) . ?
 C6 C11 1.389(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.389(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.388(3) . ?
 C9 C10 1.391(3) . ?
 C9 C12 1.505(3) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.382(3) . ?
 C11 H11 0.9500 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 C14 1.385(3) . ?
 C13 C18 1.379(3) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.397(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.342(4) . ?
 C16 C17 1.360(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.388(3) . ?
 C18 H18 0.9500 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 C22 1.383(2) . ?
 C21 C26 1.391(2) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.386(3) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.385(3) . ?
 C24 C25 1.396(3) . ?
 C24 C27 1.504(3) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.385(3) . ?
 C26 H26 0.9500 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.390(3) . ?
 C28 C33 1.398(2) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.387(3) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.390(3) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.372(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.391(3) . ?
 C33 H33 0.9500 . ?

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
 Cl1 C34 Cl2 109.72(13) . . ?
 Cl1 C34 H34 108.8 . . ?
 Cl2 C34 H34 108.8 . . ?
 Cl3 C34 Cl1 111.46(13) . . ?
 Cl3 C34 Cl2 109.21(13) . . ?
 Cl3 C34 H34 108.8 . . ?
 O1 S1 O2 119.40(14) . . ?
 O1 S1 N2 106.10(9) . . ?
 O1 S1 C6 109.27(12) . . ?
 O2 S1 N2 108.88(12) . . ?
 O2 S1 C6 107.37(10) . . ?
 N2 S1 C6 104.92(9) . . ?
 O4 S2 O5 118.20(8) . . ?
 O4 S2 N3 110.41(8) . . ?
 O4 S2 C21 109.71(8) . . ?
 O5 S2 N3 103.86(7) . . ?
 O5 S2 C21 108.65(8) . . ?
 N3 S2 C21 105.11(7) . . ?
 C1 N1 H1 124.9 . . ?
 C4 N1 H1 124.9 . . ?
 C4 N1 C1 110.23(14) . . ?
 C1 N2 S1 119.88(13) . . ?
 C1 N2 C5 118.18(16) . . ?
 C5 N2 S1 117.80(14) . . ?
 C19 N3 S2 117.34(11) . . ?
 C19 N3 C20 124.44(14) . . ?
 C20 N3 S2 118.22(11) . . ?
 N1 C1 N2 121.73(15) . . ?
 N1 C1 C2 108.15(14) . . ?
 C2 C1 N2 129.82(16) . . ?
 C1 C2 C3 106.26(14) . . ?
 C1 C2 C13 128.45(16) . . ?
 C3 C2 C13 125.19(15) . . ?
 C2 C3 C19 125.76(14) . . ?
 C4 C3 C2 108.58(14) . . ?
 C4 C3 C19 125.35(15) . . ?
 N1 C4 C3 106.78(14) . . ?
 N1 C4 C28 122.72(14) . . ?
 C3 C4 C28 130.49(15) . . ?
 N2 C5 H5A 109.5 . . ?
 N2 C5 H5B 109.5 . . ?
 N2 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C7 C6 S1 119.88(16) . . ?
 C7 C6 C11 120.42(18) . . ?
 C11 C6 S1 119.71(15) . . ?
 C6 C7 H7 120.5 . . ?
 C6 C7 C8 118.92(19) . . ?
 C8 C7 H7 120.5 . . ?
 C7 C8 H8 119.2 . . ?
 C9 C8 C7 121.51(19) . . ?
 C9 C8 H8 119.2 . . ?
 C8 C9 C10 118.51(19) . . ?
 C8 C9 C12 120.6(2) . . ?
 C10 C9 C12 120.9(2) . . ?
 C9 C10 H10 119.6 . . ?
 C11 C10 C9 120.8(2) . . ?
 C11 C10 H10 119.6 . . ?
 C6 C11 H11 120.1 . . ?
 C10 C11 C6 119.79(19) . . ?
 C10 C11 H11 120.1 . . ?
 C9 C12 H12A 109.5 . . ?
 C9 C12 H12B 109.5 . . ?
 C9 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C14 C13 C2 121.26(17) . . ?
 C18 C13 C2 120.27(17) . . ?
 C18 C13 C14 118.39(18) . . ?
 C13 C14 H14 119.7 . . ?
 C13 C14 C15 120.7(2) . . ?
 C15 C14 H14 119.7 . . ?
 C14 C15 H15 120.7 . . ?
 C16 C15 C14 118.5(2) . . ?
 C16 C15 H15 120.7 . . ?
 C15 C16 F1 118.3(2) . . ?
 C15 C16 C17 123.0(2) . . ?
 C17 C16 F1 118.7(3) . . ?
 C16 C17 H17 120.8 . . ?
 C16 C17 C18 118.4(2) . . ?
 C18 C17 H17 120.8 . . ?
 C13 C18 C17 121.0(2) . . ?
 C13 C18 H18 119.5 . . ?
 C17 C18 H18 119.5 . . ?
 O3 C19 N3 119.88(14) . . ?
 O3 C19 C3 123.10(15) . . ?
 N3 C19 C3 117.02(14) . . ?
 N3 C20 H20A 109.5 . . ?
 N3 C20 H20B 109.5 . . ?
 N3 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C22 C21 S2 119.83(14) . . ?
 C22 C21 C26 121.26(16) . . ?
 C26 C21 S2 118.90(13) . . ?
 C21 C22 H22 120.7 . . ?
 C21 C22 C23 118.55(18) . . ?
 C23 C22 H22 120.7 . . ?
 C22 C23 H23 119.1 . . ?
 C24 C23 C22 121.72(18) . . ?
 C24 C23 H23 119.1 . . ?
 C23 C24 C25 118.53(18) . . ?
 C23 C24 C27 120.4(2) . . ?
 C25 C24 C27 121.1(2) . . ?
 C24 C25 H25 119.6 . . ?
 C26 C25 C24 120.78(17) . . ?
 C26 C25 H25 119.6 . . ?
 C21 C26 H26 120.5 . . ?
 C25 C26 C21 119.05(16) . . ?
 C25 C26 H26 120.5 . . ?
 C24 C27 H27A 109.5 . . ?
 C24 C27 H27B 109.5 . . ?
 C24 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C29 C28 C4 120.72(15) . . ?
 C29 C28 C33 118.87(16) . . ?
 C33 C28 C4 120.40(16) . . ?
 C28 C29 H29 119.7 . . ?
 C30 C29 C28 120.57(18) . . ?
 C30 C29 H29 119.7 . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C31 120.02(19) . . ?
 C31 C30 H30 120.0 . . ?
 C30 C31 H31 120.1 . . ?
 C32 C31 C30 119.89(18) . . ?
 C32 C31 H31 120.1 . . ?
 C31 C32 H32 119.8 . . ?
 C31 C32 C33 120.50(19) . . ?
 C33 C32 H32 119.8 . . ?
 C28 C33 H33 119.9 . . ?
 C32 C33 C28 120.14(18) . . ?
 C32 C33 H33 119.9 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
