# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

data_exp_21661
_audit_creation_date              2017-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety          'C25 H18 O3 S2'
_chemical_formula_sum             'C25 H18 O3 S2'
_chemical_formula_weight          430.55
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
 56.17200 0.866900026798
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2ybc (x-z,y,z)'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x+1/2,y+1/2,-z+1/2
 3 -x,-y,-z
 4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number       14
_cell_length_a                    7.1560(18)
_cell_length_b                    7.9129(18)
_cell_length_c                    35.708(10)
_cell_angle_alpha                 90
_cell_angle_beta                  91.70(2)
_cell_angle_gamma                 90
_cell_volume                      2021.1(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     298
_cell_measurement_reflns_used     3026
_cell_measurement_theta_max       61.5980
_cell_measurement_theta_min       4.9300
_exptl_absorpt_coefficient_mu     2.595
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.72543
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             ''
_exptl_crystal_density_diffrn     1.4149
_exptl_crystal_description        ''
_exptl_crystal_F_000              901.1584
 _diffrn_ambient_temperature      298
_diffrn_reflns_av_R_equivalents   0.0238
_diffrn_reflns_av_unetI/netI      0.0305
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -40
_diffrn_reflns_number             4832
_diffrn_reflns_theta_full         61.7702
_diffrn_reflns_theta_max          61.77
_diffrn_reflns_theta_min          4.96
_diffrn_detector_area_resol_mean  16.0855
_diffrn_measured_fraction_theta_full 0.9416
_diffrn_measured_fraction_theta_max 0.9416
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   60.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979  -37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00   95.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979   57.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00   71.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -45.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   21.00   68.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00   83.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -94.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   59.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00   68.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   90.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885 -111.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   63.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   65.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -94.0000 -150.0000 48
;
_diffrn_measurement_device_type   'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.1053739000
_diffrn_orient_matrix_UB_12       0.0544883000
_diffrn_orient_matrix_UB_13       -0.0348559000
_diffrn_orient_matrix_UB_21       0.1878324000
_diffrn_orient_matrix_UB_22       -0.0174819000
_diffrn_orient_matrix_UB_23       0.0219791000
_diffrn_orient_matrix_UB_31       0.0131851000
_diffrn_orient_matrix_UB_32       -0.1864967000
_diffrn_orient_matrix_UB_33       -0.0122860000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            'Cu K\a'
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage          0.0
_reflns_limit_h_max               7
_reflns_limit_h_min               -8
_reflns_limit_k_max               8
_reflns_limit_k_min               0
_reflns_limit_l_max               40
_reflns_limit_l_min               -6
_reflns_number_gt                 2719
_reflns_number_total              2967
_reflns_odcompleteness_completeness 97.30
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      58.86
_reflns_threshold_expression      I>=2u(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution     'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max          0.1573
_refine_diff_density_min          -0.3017
_refine_diff_density_rms          0.0568
_refine_ls_d_res_high             0.8750
_refine_ls_d_res_low              8.9232
_refine_ls_goodness_of_fit_ref    1.0544
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_constraints     34
_refine_ls_number_parameters      271
_refine_ls_number_reflns          2967
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0362
_refine_ls_R_factor_gt            0.0336
_refine_ls_restrained_S_all       1.0544
_refine_ls_shift/su_max           0.0000
_refine_ls_shift/su_mean          0.0000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+0.4580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0882
_refine_ls_wR_factor_ref          0.0903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6aa(H6aa), C2aa(H2aa), C9ba(H9ba), C5aa(H5aa), C3ca(H3ca), C7ba(H7ba),
 C4aa(H4aa), C4ba(H4ba), C1(H1), C8ba(H8ba), C1ba(H1ba), C2ca(H2ca), C0ca(H0ca),
  C1ca(H1ca), C8aa(H8aa)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary      iterative
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_refinement_flags_posn
 S7aa S 0.24895(7) 0.34352(6) 0.675557(12) 0.05146(16) Uani 1.000000 .
 S1aa S 0.29100(7) 0.63138(6) 0.505112(12) 0.04944(16) Uani 1.000000 .
 O2aa O 0.4377(2) 0.3571(2) 0.69042(4) 0.0672(4) Uani 1.000000 .
 O O -0.2085(2) 0.3944(2) 0.80812(4) 0.0686(4) Uani 1.000000 .
 C0aa C 0.2466(2) 0.8380(2) 0.52066(5) 0.0404(4) Uani 1.000000 .
 C1aa C 0.2545(2) 0.9568(2) 0.49152(5) 0.0417(4) Uani 1.000000 .
 C2aa C 0.1005(2) 0.6129(2) 0.58450(5) 0.0446(4) Uani 1.000000 .
 C3aa C 0.2170(3) 0.5126(2) 0.64359(5) 0.0445(4) Uani 1.000000 .
 C4aa C 0.0602(3) 0.4563(3) 0.77631(5) 0.0556(5) Uani 1.000000 .
 C5aa C 0.3189(3) 0.6598(2) 0.64855(5) 0.0513(5) Uani 1.000000 .
 C1 C 0.1963(2) 1.0579(2) 0.56457(5) 0.0470(4) Uani 1.000000 .
 C6aa C 0.1038(2) 0.4892(2) 0.61177(5) 0.0455(4) Uani 1.000000 .
 C8aa C 0.3543(3) 0.6011(3) 0.42873(5) 0.0568(5) Uani 1.000000 .
 C9aa C 0.2078(2) 0.7593(2) 0.58809(4) 0.0413(4) Uani 1.000000 .
 C0ba C 0.3158(2) 0.7023(2) 0.45930(5) 0.0463(4) Uani 1.000000 .
 C1ba C 0.2325(3) 1.1273(2) 0.49989(5) 0.0481(4) Uani 1.000000 .
 C2ba C 0.2903(2) 0.8771(2) 0.45599(5) 0.0454(4) Uani 1.000000 .
 C3ba C 0.2156(2) 0.8860(2) 0.55762(5) 0.0405(4) Uani 1.000000 .
 C4ba C 0.1685(3) 0.4519(2) 0.74542(5) 0.0529(5) Uani 1.000000 .
 C5ba C 0.0995(3) 0.3722(2) 0.71323(5) 0.0463(4) Uani 1.000000 .
 C6ba C -0.1165(3) 0.3849(2) 0.77553(5) 0.0504(5) Uani 1.000000 .
 C7ba C -0.1879(3) 0.3104(3) 0.74307(6) 0.0603(5) Uani 1.000000 .
 C8ba C 0.2044(3) 1.1769(2) 0.53608(6) 0.0510(5) Uani 1.000000 .
 C9ba C 0.3132(3) 0.7829(2) 0.62131(5) 0.0499(4) Uani 1.000000 .
 C0ca C 0.3349(3) 0.8502(3) 0.39014(6) 0.0641(6) Uani 1.000000 .
 C1ca C 0.3627(3) 0.6767(3) 0.39419(6) 0.0627(6) Uani 1.000000 .
 C2ca C 0.2995(3) 0.9502(3) 0.42045(5) 0.0561(5) Uani 1.000000 .
 C3ca C -0.0774(3) 0.3041(3) 0.71218(5) 0.0580(5) Uani 1.000000 .
 O4ca O 0.1905(2) 0.19061(17) 0.65678(4) 0.0662(4) Uani 1.000000 .
 C2 C -0.3845(4) 0.3123(5) 0.81093(8) 0.0999(10) Uani 1.000000 .
 H6aa H 0.0317(2) 0.3921(2) 0.60887(5) 0.0545(5) Uiso 1.000000 R
 H2aa H 0.0245(2) 0.5982(2) 0.56316(5) 0.0535(5) Uiso 1.000000 R
 H9ba H 0.3800(3) 0.8826(2) 0.62501(5) 0.0598(5) Uiso 1.000000 R
 H5aa H 0.3914(3) 0.6756(2) 0.67031(5) 0.0616(6) Uiso 1.000000 R
 H3ca H -0.1231(3) 0.2531(3) 0.69030(5) 0.0695(6) Uiso 1.000000 R
 H7ba H -0.3080(3) 0.2654(3) 0.74216(6) 0.0724(6) Uiso 1.000000 R
 H4aa H 0.1058(3) 0.5079(3) 0.79813(5) 0.0667(6) Uiso 1.000000 R
 H4ba H 0.2864(3) 0.5014(2) 0.74595(5) 0.0635(6) Uiso 1.000000 R
 H1 H 0.1775(2) 1.0941(2) 0.58894(5) 0.0565(5) Uiso 1.000000 R
 H8ba H 0.1907(3) 1.2910(2) 0.54159(6) 0.0612(5) Uiso 1.000000 R
 H1ba H 0.2369(3) 1.2077(2) 0.48092(5) 0.0577(5) Uiso 1.000000 R
 H2ca H 0.2816(3) 1.0659(3) 0.41740(5) 0.0673(6) Uiso 1.000000 R
 H0ca H 0.3406(3) 0.8989(3) 0.36650(6) 0.0769(7) Uiso 1.000000 R
 H1ca H 0.3873(3) 0.6114(3) 0.37326(6) 0.0753(7) Uiso 1.000000 R
 H8aa H 0.3738(3) 0.4856(3) 0.43155(5) 0.0681(6) Uiso 1.000000 R
 H2a H -0.4706(11) 0.357(2) 0.7924(5) 0.1498(15) Uiso 1.000000 GR
 H2b H -0.3693(7) 0.1932(6) 0.8069(7) 0.1498(15) Uiso 1.000000 GR
 H2c H -0.4323(17) 0.331(3) 0.8354(3) 0.1498(15) Uiso 1.000000 GR


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
 S7aa O2aa 1.4405(16) . ?
 S7aa C3aa 1.7690(18) . ?
 S7aa C5ba 1.758(2) . ?
 S7aa O4ca 1.4394(15) . ?
 S1aa C0aa 1.7588(18) . ?
 S1aa C0ba 1.7437(18) . ?
 O C6ba 1.356(2) . ?
 O C2 1.423(3) . ?
 C0aa C1aa 1.404(2) . ?
 C0aa C3ba 1.397(2) . ?
 C1aa C1ba 1.392(3) . ?
 C1aa C2ba 1.446(3) . ?
 C2aa C6aa 1.380(2) . ?
 C2aa C9aa 1.394(3) . ?
 C2aa H2aa 0.9300 . ?
 C3aa C5aa 1.383(3) . ?
 C3aa C6aa 1.388(3) . ?
 C4aa C4ba 1.367(3) . ?
 C4aa C6ba 1.385(3) . ?
 C4aa H4aa 0.9300 . ?
 C5aa C9ba 1.376(3) . ?
 C5aa H5aa 0.9300 . ?
 C1 C3ba 1.390(3) . ?
 C1 C8ba 1.389(3) . ?
 C1 H1 0.9300 . ?
 C6aa H6aa 0.9300 . ?
 C8aa C0ba 1.388(3) . ?
 C8aa C1ca 1.374(3) . ?
 C8aa H8aa 0.9300 . ?
 C9aa C3ba 1.482(2) . ?
 C9aa C9ba 1.399(2) . ?
 C0ba C2ba 1.400(3) . ?
 C1ba C8ba 1.371(3) . ?
 C1ba H1ba 0.9300 . ?
 C2ba C2ca 1.398(3) . ?
 C4ba C5ba 1.388(3) . ?
 C4ba H4ba 0.9300 . ?
 C5ba C3ca 1.376(3) . ?
 C6ba C7ba 1.384(3) . ?
 C7ba C3ca 1.377(3) . ?
 C7ba H7ba 0.9300 . ?
 C8ba H8ba 0.9300 . ?
 C9ba H9ba 0.9300 . ?
 C0ca C1ca 1.394(3) . ?
 C0ca C2ca 1.370(3) . ?
 C0ca H0ca 0.9300 . ?
 C1ca H1ca 0.9300 . ?
 C2ca H2ca 0.9300 . ?
 C3ca H3ca 0.9300 . ?
 C2 H2a 0.9600 . ?
 C2 H2b 0.9600 . ?
 C2 H2c 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
 C3aa S7aa O2aa 106.46(9) . . ?
 C5ba S7aa O2aa 107.05(9) . . ?
 C5ba S7aa C3aa 109.03(8) . . ?
 O4ca S7aa O2aa 119.38(10) . . ?
 O4ca S7aa C3aa 107.75(8) . . ?
 O4ca S7aa C5ba 106.88(9) . . ?
 C0ba S1aa C0aa 91.21(9) . . ?
 C2 O C6ba 119.21(18) . . ?
 C1aa C0aa S1aa 112.13(13) . . ?
 C3ba C0aa S1aa 125.86(13) . . ?
 C3ba C0aa C1aa 121.95(16) . . ?
 C1ba C1aa C0aa 118.85(16) . . ?
 C2ba C1aa C0aa 111.74(16) . . ?
 C2ba C1aa C1ba 129.40(16) . . ?
 C9aa C2aa C6aa 121.75(15) . . ?
 H2aa C2aa C6aa 119.13(10) . . ?
 H2aa C2aa C9aa 119.13(9) . . ?
 C5aa C3aa S7aa 119.79(13) . . ?
 C6aa C3aa S7aa 119.26(14) . . ?
 C6aa C3aa C5aa 120.63(16) . . ?
 C6ba C4aa C4ba 120.82(17) . . ?
 H4aa C4aa C4ba 119.59(11) . . ?
 H4aa C4aa C6ba 119.59(11) . . ?
 C9ba C5aa C3aa 120.08(16) . . ?
 H5aa C5aa C3aa 119.96(10) . . ?
 H5aa C5aa C9ba 119.96(11) . . ?
 C8ba C1 C3ba 121.75(17) . . ?
 H1 C1 C3ba 119.13(10) . . ?
 H1 C1 C8ba 119.13(11) . . ?
 C3aa C6aa C2aa 118.74(16) . . ?
 H6aa C6aa C2aa 120.63(10) . . ?
 H6aa C6aa C3aa 120.63(11) . . ?
 C1ca C8aa C0ba 118.0(2) . . ?
 H8aa C8aa C0ba 120.98(12) . . ?
 H8aa C8aa C1ca 120.98(14) . . ?
 C3ba C9aa C2aa 121.82(15) . . ?
 C9ba C9aa C2aa 118.09(16) . . ?
 C9ba C9aa C3ba 120.08(15) . . ?
 C8aa C0ba S1aa 125.47(16) . . ?
 C2ba C0ba S1aa 112.37(13) . . ?
 C2ba C0ba C8aa 122.16(17) . . ?
 C8ba C1ba C1aa 120.00(17) . . ?
 H1ba C1ba C1aa 120.00(10) . . ?
 H1ba C1ba C8ba 120.00(11) . . ?
 C0ba C2ba C1aa 112.50(15) . . ?
 C2ca C2ba C1aa 129.08(18) . . ?
 C2ca C2ba C0ba 118.41(18) . . ?
 C1 C3ba C0aa 116.97(16) . . ?
 C9aa C3ba C0aa 121.36(15) . . ?
 C9aa C3ba C1 121.66(16) . . ?
 C5ba C4ba C4aa 118.91(18) . . ?
 H4ba C4ba C4aa 120.55(11) . . ?
 H4ba C4ba C5ba 120.55(12) . . ?
 C4ba C5ba S7aa 118.87(15) . . ?
 C3ca C5ba S7aa 120.58(14) . . ?
 C3ca C5ba C4ba 120.32(18) . . ?
 C4aa C6ba O 115.23(16) . . ?
 C7ba C6ba O 124.45(19) . . ?
 C7ba C6ba C4aa 120.31(18) . . ?
 C3ca C7ba C6ba 118.68(19) . . ?
 H7ba C7ba C6ba 120.66(12) . . ?
 H7ba C7ba C3ca 120.66(11) . . ?
 C1ba C8ba C1 120.47(17) . . ?
 H8ba C8ba C1 119.76(11) . . ?
 H8ba C8ba C1ba 119.76(11) . . ?
 C9aa C9ba C5aa 120.56(17) . . ?
 H9ba C9ba C5aa 119.72(11) . . ?
 H9ba C9ba C9aa 119.72(10) . . ?
 C2ca C0ca C1ca 121.05(19) . . ?
 H0ca C0ca C1ca 119.47(12) . . ?
 H0ca C0ca C2ca 119.47(13) . . ?
 C0ca C1ca C8aa 120.8(2) . . ?
 H1ca C1ca C8aa 119.61(14) . . ?
 H1ca C1ca C0ca 119.61(12) . . ?
 C0ca C2ca C2ba 119.5(2) . . ?
 H2ca C2ca C2ba 120.23(13) . . ?
 H2ca C2ca C0ca 120.23(13) . . ?
 C7ba C3ca C5ba 120.92(17) . . ?
 H3ca C3ca C5ba 119.54(11) . . ?
 H3ca C3ca C7ba 119.54(11) . . ?
 H2a C2 O 109.5 . . ?
 H2b C2 O 109.5 . . ?
 H2b C2 H2a 109.5 . . ?
 H2c C2 O 109.5 . . ?
 H2c C2 H2a 109.5 . . ?
 H2c C2 H2b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
