data_19m_mb1_mzz534b_0s_compound9
_audit_creation_date               2019-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C37 H44 O4 S2'
_chemical_formula_sum              'C37 H44 O4 S2'
_chemical_formula_weight           616.84
_chemical_absolute_configuration   'syn'
_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'
 '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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     14.4049(4)
_cell_length_b                     7.5907(2)
_cell_length_c                     16.9364(5)
_cell_angle_alpha                  90
_cell_angle_beta                   112.0590(10)
_cell_angle_gamma                  90
_cell_volume                       1716.32(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8122
_cell_measurement_temperature      173(2)
_cell_measurement_theta_max        27.81
_cell_measurement_theta_min        2.47
_shelx_estimated_absorpt_T_max     0.961
_shelx_estimated_absorpt_T_min     0.926
_exptl_absorpt_coefficient_mu      0.192
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.194
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'plate'
_exptl_crystal_F_000               660
_exptl_crystal_size_max            0.407
_exptl_crystal_size_mid            0.391
_exptl_crystal_size_min            0.208
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0519
_diffrn_reflns_av_unetI/netI       0.0615
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              24077
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.408
_diffrn_reflns_theta_min           1.297
_diffrn_ambient_temperature        173.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.995
_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           0.859
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.992
_reflns_number_gt                  6685
_reflns_number_total               8570
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_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           0.355
_refine_diff_density_min           -0.509
_refine_diff_density_rms           0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.15(8)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.011
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       395
_refine_ls_number_reflns           8570
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0679
_refine_ls_R_factor_gt             0.0473
_refine_ls_restrained_S_all        1.011
_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)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1088
_refine_ls_wR_factor_ref           0.1200
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.85(8)
 0.15(8)
2. 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
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
 C1 C 0.8762(2) 0.5268(4) 0.57516(18) 0.0248(6) Uani 1 1 d . . . . .
 C2 C 0.9397(2) 0.6358(5) 0.63746(19) 0.0315(7) Uani 1 1 d . . . . .
 H2 H 1.004991 0.660467 0.638968 0.038 Uiso 1 1 calc R . . . .
 C3 C 0.9079(3) 0.7080(5) 0.6969(2) 0.0388(8) Uani 1 1 d . . . . .
 H3 H 0.952138 0.781809 0.739983 0.047 Uiso 1 1 calc R . . . .
 C4 C 0.8126(3) 0.6758(5) 0.6959(2) 0.0373(8) Uani 1 1 d . . . . .
 C5 C 0.7503(3) 0.5668(5) 0.6329(2) 0.0362(8) Uani 1 1 d . . . . .
 H5 H 0.684565 0.544122 0.630726 0.043 Uiso 1 1 calc R . . . .
 C6 C 0.7812(2) 0.4899(5) 0.5729(2) 0.0323(7) Uani 1 1 d . . . . .
 H6 H 0.737899 0.413041 0.530892 0.039 Uiso 1 1 calc R . . . .
 C7 C 0.7765(3) 0.7579(7) 0.7609(2) 0.0561(11) Uani 1 1 d . . . . .
 H7A H 0.738689 0.865497 0.737181 0.084 Uiso 1 1 calc GR . . . .
 H7B H 0.834260 0.787046 0.812617 0.084 Uiso 1 1 calc GR . . . .
 H7C H 0.733199 0.674291 0.774999 0.084 Uiso 1 1 calc GR . . . .
 C8 C 0.8531(2) 0.6049(4) 0.41859(18) 0.0242(6) Uani 1 1 d . . . . .
 H8A H 0.782499 0.611243 0.413583 0.029 Uiso 1 1 calc R . . . .
 H8B H 0.884585 0.720643 0.439256 0.029 Uiso 1 1 calc R . . . .
 C9 C 0.8559(2) 0.5695(4) 0.33232(19) 0.0248(6) Uani 1 1 d . . . . .
 C10 C 0.8212(2) 0.7227(4) 0.26986(18) 0.0262(6) Uani 1 1 d . . . . .
 H10 H 0.870446 0.820959 0.292103 0.031 Uiso 1 1 calc R . . . .
 C11 C 0.7176(2) 0.7930(4) 0.2592(2) 0.0283(7) Uani 1 1 d . . . . .
 H11A H 0.718678 0.827613 0.315880 0.034 Uiso 1 1 calc R . . . .
 H11B H 0.704137 0.900534 0.223527 0.034 Uiso 1 1 calc R . . . .
 C12 C 0.6323(2) 0.6650(4) 0.2193(2) 0.0301(7) Uani 1 1 d . . . . .
 H12A H 0.567700 0.721005 0.212532 0.036 Uiso 1 1 calc R . . . .
 H12B H 0.629623 0.627703 0.162499 0.036 Uiso 1 1 calc R . . . .
 C13 C 1.0348(3) 0.7022(5) 0.2306(2) 0.0438(9) Uani 1 1 d . . . . .
 H13A H 1.051436 0.790842 0.275916 0.066 Uiso 1 1 calc GR . . . .
 H13B H 1.082239 0.710883 0.201763 0.066 Uiso 1 1 calc GR . . . .
 H13C H 1.038993 0.584415 0.255430 0.066 Uiso 1 1 calc GR . . . .
 C14 C 0.8877(3) 0.9793(5) 0.1280(3) 0.0467(9) Uani 1 1 d . . . . .
 H14A H 0.827561 0.996419 0.076449 0.070 Uiso 1 1 calc GR . . . .
 H14B H 0.946107 1.026172 0.118627 0.070 Uiso 1 1 calc GR . . . .
 H14C H 0.879683 1.041336 0.175773 0.070 Uiso 1 1 calc GR . . . .
 C15 C 0.8769(2) 0.6095(4) 0.05233(19) 0.0272(7) Uani 1 1 d . . . . .
 C16 C 0.8856(3) 0.4122(5) 0.0738(2) 0.0398(8) Uani 1 1 d . . . . .
 H16A H 0.954355 0.384929 0.111846 0.060 Uiso 1 1 calc GR . . . .
 H16B H 0.868335 0.343466 0.021239 0.060 Uiso 1 1 calc GR . . . .
 H16C H 0.839465 0.382138 0.102073 0.060 Uiso 1 1 calc GR . . . .
 C17 C 0.7691(3) 0.6480(7) -0.0087(2) 0.0513(11) Uani 1 1 d . . . . .
 H17A H 0.722755 0.621410 0.019800 0.077 Uiso 1 1 calc GR . . . .
 H17B H 0.752632 0.574495 -0.059717 0.077 Uiso 1 1 calc GR . . . .
 H17C H 0.763066 0.772537 -0.025038 0.077 Uiso 1 1 calc GR . . . .
 C18 C 0.9490(3) 0.6541(6) 0.0091(2) 0.0470(10) Uani 1 1 d . . . . .
 H18A H 0.940698 0.777975 -0.008527 0.071 Uiso 1 1 calc GR . . . .
 H18B H 0.935041 0.578887 -0.041104 0.071 Uiso 1 1 calc GR . . . .
 H18C H 1.017957 0.634330 0.048935 0.071 Uiso 1 1 calc GR . . . .
 C19 C 0.5705(2) 0.3888(4) 0.25790(18) 0.0233(6) Uani 1 1 d . . . . .
 C20 C 0.5633(2) 0.2676(4) 0.18277(18) 0.0252(6) Uani 1 1 d . . . . .
 C21 C 0.6322(2) 0.2777(5) 0.14378(19) 0.0303(7) Uani 1 1 d . . . . .
 H21 H 0.684202 0.363050 0.162074 0.036 Uiso 1 1 calc R . . . .
 C22 C 0.6251(3) 0.1623(5) 0.0775(2) 0.0388(8) Uani 1 1 d . . . . .
 H22 H 0.671133 0.172044 0.049701 0.047 Uiso 1 1 calc R . . . .
 C23 C 0.5519(3) 0.0343(5) 0.0522(2) 0.0386(9) Uani 1 1 d . . . . .
 H23 H 0.547535 -0.044290 0.007270 0.046 Uiso 1 1 calc R . . . .
 C24 C 0.4850(3) 0.0215(5) 0.0925(2) 0.0373(8) Uani 1 1 d . . . . .
 H24 H 0.434643 -0.066872 0.075904 0.045 Uiso 1 1 calc R . . . .
 C25 C 0.4913(2) 0.1372(5) 0.1571(2) 0.0305(7) Uani 1 1 d . . . . .
 H25 H 0.444955 0.126854 0.184629 0.037 Uiso 1 1 calc R . . . .
 C26 C 0.6037(2) 0.2685(4) 0.33713(18) 0.0266(7) Uani 1 1 d . . . . .
 C27 C 0.7011(2) 0.2082(4) 0.37019(18) 0.0262(6) Uani 1 1 d . . . . .
 H27 H 0.747065 0.246511 0.345659 0.031 Uiso 1 1 calc R . . . .
 C28 C 0.7332(3) 0.0924(5) 0.4387(2) 0.0329(7) Uani 1 1 d . . . . .
 H28 H 0.800755 0.052996 0.461058 0.039 Uiso 1 1 calc R . . . .
 C29 C 0.6666(3) 0.0346(5) 0.4743(2) 0.0441(10) Uani 1 1 d . . . . .
 H29 H 0.688172 -0.044666 0.521113 0.053 Uiso 1 1 calc R . . . .
 C30 C 0.5697(3) 0.0917(6) 0.4419(2) 0.0516(11) Uani 1 1 d . . . . .
 H30 H 0.523942 0.051405 0.466233 0.062 Uiso 1 1 calc R . . . .
 C31 C 0.5374(3) 0.2086(6) 0.3735(2) 0.0421(9) Uani 1 1 d . . . . .
 H31 H 0.469752 0.247602 0.351487 0.051 Uiso 1 1 calc R . . . .
 C32 C 0.4746(2) 0.4921(5) 0.24483(19) 0.0282(7) Uani 1 1 d . . . . .
 C33 C 0.3964(2) 0.5095(5) 0.1662(2) 0.0313(7) Uani 1 1 d . . . . .
 H33 H 0.396828 0.442871 0.118870 0.038 Uiso 1 1 calc R . . . .
 C34 C 0.3176(3) 0.6238(5) 0.1566(3) 0.0416(9) Uani 1 1 d . . . . .
 H34 H 0.264983 0.635775 0.102396 0.050 Uiso 1 1 calc R . . . .
 C35 C 0.3150(3) 0.7199(6) 0.2244(3) 0.0520(11) Uani 1 1 d . . . . .
 H35 H 0.260902 0.798081 0.217186 0.062 Uiso 1 1 calc R . . . .
 C36 C 0.3914(3) 0.7022(6) 0.3032(3) 0.0541(11) Uani 1 1 d . . . . .
 H36 H 0.389486 0.766589 0.350708 0.065 Uiso 1 1 calc R . . . .
 C37 C 0.4702(3) 0.5909(6) 0.3127(2) 0.0425(9) Uani 1 1 d . . . . .
 H37 H 0.523090 0.581225 0.366921 0.051 Uiso 1 1 calc R . . . .
 O1 O 1.02625(16) 0.4764(3) 0.52415(14) 0.0352(6) Uani 1 1 d . . . . .
 O2 O 0.88553(17) 0.4324(3) 0.31391(14) 0.0346(5) Uani 1 1 d . . . . .
 O3 O 0.82110(16) 0.6732(3) 0.18976(13) 0.0303(5) Uani 1 1 d . . . . .
 O4 O 0.65052(15) 0.5154(3) 0.27535(12) 0.0253(4) Uani 1 1 d . . . . .
 S1 S 0.91736(5) 0.43735(10) 0.49552(4) 0.02530(17) Uani 1 1 d . . . . .
 S2 S 0.90590(6) 0.74088(11) 0.15267(5) 0.0318(2) Uani 1 1 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
 C1 C2 1.382(4) . ?
 C1 C6 1.384(4) . ?
 C1 S1 1.798(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.367(5) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.388(5) . ?
 C4 C5 1.382(5) . ?
 C4 C7 1.518(5) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.381(5) . ?
 C6 H6 0.9500 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.501(4) . ?
 C8 S1 1.807(3) . ?
 C9 C10 1.524(4) . ?
 C9 O2 1.209(4) . ?
 C10 H10 1.0000 . ?
 C10 C11 1.531(4) . ?
 C10 O3 1.407(3) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.512(5) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 O4 1.439(4) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C13 S2 1.854(3) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C14 S2 1.854(4) . ?
 C15 C16 1.535(5) . ?
 C15 C17 1.537(5) . ?
 C15 C18 1.517(4) . ?
 C15 S2 1.877(3) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 C20 1.541(4) . ?
 C19 C26 1.543(4) . ?
 C19 C32 1.532(4) . ?
 C19 O4 1.443(4) . ?
 C20 C21 1.385(4) . ?
 C20 C25 1.381(4) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.397(5) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.378(6) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.378(5) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.378(5) . ?
 C25 H25 0.9500 . ?
 C26 C27 1.379(4) . ?
 C26 C31 1.393(5) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.390(4) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.382(5) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.364(6) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.394(5) . ?
 C31 H31 0.9500 . ?
 C32 C33 1.390(4) . ?
 C32 C37 1.394(5) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.388(5) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.374(6) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.381(6) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.376(6) . ?
 C37 H37 0.9500 . ?
 O1 S1 1.487(2) . ?
 O3 S2 1.651(2) . ?

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
 C2 C1 C6 120.4(3) . . ?
 C2 C1 S1 119.3(2) . . ?
 C6 C1 S1 120.3(2) . . ?
 C1 C2 H2 120.2 . . ?
 C3 C2 C1 119.6(3) . . ?
 C3 C2 H2 120.2 . . ?
 C2 C3 H3 119.2 . . ?
 C2 C3 C4 121.5(3) . . ?
 C4 C3 H3 119.2 . . ?
 C3 C4 C7 121.7(3) . . ?
 C5 C4 C3 117.9(3) . . ?
 C5 C4 C7 120.4(4) . . ?
 C4 C5 H5 119.1 . . ?
 C6 C5 C4 121.7(3) . . ?
 C6 C5 H5 119.1 . . ?
 C1 C6 H6 120.6 . . ?
 C5 C6 C1 118.8(3) . . ?
 C5 C6 H6 120.6 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 H8A C8 H8B 107.8 . . ?
 C9 C8 H8A 109.1 . . ?
 C9 C8 H8B 109.1 . . ?
 C9 C8 S1 112.5(2) . . ?
 S1 C8 H8A 109.1 . . ?
 S1 C8 H8B 109.1 . . ?
 C8 C9 C10 114.7(3) . . ?
 O2 C9 C8 123.1(3) . . ?
 O2 C9 C10 122.2(3) . . ?
 C9 C10 H10 107.8 . . ?
 C9 C10 C11 113.5(2) . . ?
 C11 C10 H10 107.8 . . ?
 O3 C10 C9 110.3(3) . . ?
 O3 C10 H10 107.8 . . ?
 O3 C10 C11 109.3(2) . . ?
 C10 C11 H11A 108.5 . . ?
 C10 C11 H11B 108.5 . . ?
 H11A C11 H11B 107.5 . . ?
 C12 C11 C10 114.9(3) . . ?
 C12 C11 H11A 108.5 . . ?
 C12 C11 H11B 108.5 . . ?
 C11 C12 H12A 110.3 . . ?
 C11 C12 H12B 110.3 . . ?
 H12A C12 H12B 108.5 . . ?
 O4 C12 C11 107.3(2) . . ?
 O4 C12 H12A 110.3 . . ?
 O4 C12 H12B 110.3 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 S2 C13 H13A 109.5 . . ?
 S2 C13 H13B 109.5 . . ?
 S2 C13 H13C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 S2 C14 H14A 109.5 . . ?
 S2 C14 H14B 109.5 . . ?
 S2 C14 H14C 109.5 . . ?
 C16 C15 C17 108.4(3) . . ?
 C16 C15 S2 109.5(2) . . ?
 C17 C15 S2 109.4(2) . . ?
 C18 C15 C16 108.9(3) . . ?
 C18 C15 C17 109.6(3) . . ?
 C18 C15 S2 111.0(2) . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C15 C18 H18A 109.5 . . ?
 C15 C18 H18B 109.5 . . ?
 C15 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C20 C19 C26 105.5(2) . . ?
 C32 C19 C20 114.1(2) . . ?
 C32 C19 C26 113.4(2) . . ?
 O4 C19 C20 111.6(2) . . ?
 O4 C19 C26 104.7(2) . . ?
 O4 C19 C32 107.2(2) . . ?
 C21 C20 C19 121.5(3) . . ?
 C25 C20 C19 119.8(3) . . ?
 C25 C20 C21 118.5(3) . . ?
 C20 C21 H21 120.0 . . ?
 C20 C21 C22 119.9(3) . . ?
 C22 C21 H21 120.0 . . ?
 C21 C22 H22 119.7 . . ?
 C23 C22 C21 120.6(3) . . ?
 C23 C22 H22 119.7 . . ?
 C22 C23 H23 120.3 . . ?
 C22 C23 C24 119.4(3) . . ?
 C24 C23 H23 120.3 . . ?
 C23 C24 H24 120.0 . . ?
 C25 C24 C23 119.9(3) . . ?
 C25 C24 H24 120.0 . . ?
 C20 C25 H25 119.2 . . ?
 C24 C25 C20 121.6(3) . . ?
 C24 C25 H25 119.2 . . ?
 C27 C26 C19 119.0(3) . . ?
 C27 C26 C31 118.3(3) . . ?
 C31 C26 C19 122.5(3) . . ?
 C26 C27 H27 119.4 . . ?
 C26 C27 C28 121.2(3) . . ?
 C28 C27 H27 119.4 . . ?
 C27 C28 H28 120.1 . . ?
 C29 C28 C27 119.8(3) . . ?
 C29 C28 H28 120.1 . . ?
 C28 C29 H29 120.1 . . ?
 C30 C29 C28 119.8(3) . . ?
 C30 C29 H29 120.1 . . ?
 C29 C30 H30 119.7 . . ?
 C29 C30 C31 120.6(4) . . ?
 C31 C30 H30 119.7 . . ?
 C26 C31 C30 120.3(3) . . ?
 C26 C31 H31 119.8 . . ?
 C30 C31 H31 119.8 . . ?
 C33 C32 C19 123.3(3) . . ?
 C33 C32 C37 117.9(3) . . ?
 C37 C32 C19 118.3(3) . . ?
 C32 C33 H33 119.9 . . ?
 C34 C33 C32 120.3(3) . . ?
 C34 C33 H33 119.9 . . ?
 C33 C34 H34 119.6 . . ?
 C35 C34 C33 120.8(3) . . ?
 C35 C34 H34 119.6 . . ?
 C34 C35 H35 120.2 . . ?
 C34 C35 C36 119.6(4) . . ?
 C36 C35 H35 120.2 . . ?
 C35 C36 H36 120.1 . . ?
 C37 C36 C35 119.7(4) . . ?
 C37 C36 H36 120.1 . . ?
 C32 C37 H37 119.2 . . ?
 C36 C37 C32 121.7(3) . . ?
 C36 C37 H37 119.2 . . ?
 C10 O3 S2 123.38(19) . . ?
 C12 O4 C19 117.2(2) . . ?
 C1 S1 C8 92.93(14) . . ?
 O1 S1 C1 106.55(14) . . ?
 O1 S1 C8 106.65(14) . . ?
 C13 S2 C15 112.53(16) . . ?
 C14 S2 C13 109.54(19) . . ?
 C14 S2 C15 110.49(17) . . ?
 O3 S2 C13 111.47(16) . . ?
 O3 S2 C14 109.10(16) . . ?
 O3 S2 C15 103.55(13) . . ?

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
 C1 C2 C3 C4 -0.7(5) . . . . ?
 C2 C1 C6 C5 1.3(5) . . . . ?
 C2 C1 S1 C8 -97.7(3) . . . . ?
 C2 C1 S1 O1 10.6(3) . . . . ?
 C2 C3 C4 C5 0.5(5) . . . . ?
 C2 C3 C4 C7 -179.0(4) . . . . ?
 C3 C4 C5 C6 0.6(5) . . . . ?
 C4 C5 C6 C1 -1.5(5) . . . . ?
 C6 C1 C2 C3 -0.3(5) . . . . ?
 C6 C1 S1 C8 80.9(3) . . . . ?
 C6 C1 S1 O1 -170.8(3) . . . . ?
 C7 C4 C5 C6 -179.9(4) . . . . ?
 C8 C9 C10 C11 -53.6(3) . . . . ?
 C8 C9 C10 O3 -176.6(2) . . . . ?
 C9 C8 S1 C1 -172.6(2) . . . . ?
 C9 C8 S1 O1 79.2(2) . . . . ?
 C9 C10 C11 C12 -65.2(3) . . . . ?
 C9 C10 O3 S2 -105.9(3) . . . . ?
 C10 C11 C12 O4 62.0(3) . . . . ?
 C10 O3 S2 C13 51.5(3) . . . . ?
 C10 O3 S2 C14 -69.6(3) . . . . ?
 C10 O3 S2 C15 172.7(2) . . . . ?
 C11 C10 O3 S2 128.7(2) . . . . ?
 C11 C12 O4 C19 169.8(2) . . . . ?
 C16 C15 S2 C13 61.1(3) . . . . ?
 C16 C15 S2 C14 -176.1(3) . . . . ?
 C16 C15 S2 O3 -59.4(3) . . . . ?
 C17 C15 S2 C13 179.8(3) . . . . ?
 C17 C15 S2 C14 -57.4(3) . . . . ?
 C17 C15 S2 O3 59.3(3) . . . . ?
 C18 C15 S2 C13 -59.1(3) . . . . ?
 C18 C15 S2 C14 63.7(3) . . . . ?
 C18 C15 S2 O3 -179.6(3) . . . . ?
 C19 C20 C21 C22 178.1(3) . . . . ?
 C19 C20 C25 C24 -177.3(3) . . . . ?
 C19 C26 C27 C28 -176.6(3) . . . . ?
 C19 C26 C31 C30 176.1(3) . . . . ?
 C19 C32 C33 C34 -171.4(3) . . . . ?
 C19 C32 C37 C36 172.8(4) . . . . ?
 C20 C19 C26 C27 72.8(3) . . . . ?
 C20 C19 C26 C31 -102.9(3) . . . . ?
 C20 C19 C32 C33 -14.5(4) . . . . ?
 C20 C19 C32 C37 173.4(3) . . . . ?
 C20 C19 O4 C12 77.4(3) . . . . ?
 C20 C21 C22 C23 -2.0(5) . . . . ?
 C21 C20 C25 C24 -1.9(5) . . . . ?
 C21 C22 C23 C24 0.3(5) . . . . ?
 C22 C23 C24 C25 0.6(5) . . . . ?
 C23 C24 C25 C20 0.2(5) . . . . ?
 C25 C20 C21 C22 2.8(5) . . . . ?
 C26 C19 C20 C21 -108.8(3) . . . . ?
 C26 C19 C20 C25 66.5(3) . . . . ?
 C26 C19 C32 C33 -135.4(3) . . . . ?
 C26 C19 C32 C37 52.5(4) . . . . ?
 C26 C19 O4 C12 -168.9(2) . . . . ?
 C26 C27 C28 C29 0.6(5) . . . . ?
 C27 C26 C31 C30 0.5(5) . . . . ?
 C27 C28 C29 C30 0.0(6) . . . . ?
 C28 C29 C30 C31 -0.3(6) . . . . ?
 C29 C30 C31 C26 0.1(6) . . . . ?
 C31 C26 C27 C28 -0.8(5) . . . . ?
 C32 C19 C20 C21 126.1(3) . . . . ?
 C32 C19 C20 C25 -58.6(4) . . . . ?
 C32 C19 C26 C27 -161.6(3) . . . . ?
 C32 C19 C26 C31 22.7(4) . . . . ?
 C32 C19 O4 C12 -48.2(3) . . . . ?
 C32 C33 C34 C35 -0.7(6) . . . . ?
 C33 C32 C37 C36 0.2(6) . . . . ?
 C33 C34 C35 C36 -0.2(6) . . . . ?
 C34 C35 C36 C37 1.1(7) . . . . ?
 C35 C36 C37 C32 -1.2(7) . . . . ?
 C37 C32 C33 C34 0.7(5) . . . . ?
 O2 C9 C10 C11 128.2(3) . . . . ?
 O2 C9 C10 O3 5.2(4) . . . . ?
 O3 C10 C11 C12 58.4(3) . . . . ?
 O4 C19 C20 C21 4.4(4) . . . . ?
 O4 C19 C20 C25 179.6(3) . . . . ?
 O4 C19 C26 C27 -45.1(3) . . . . ?
 O4 C19 C26 C31 139.3(3) . . . . ?
 O4 C19 C32 C33 109.6(3) . . . . ?
 O4 C19 C32 C37 -62.5(4) . . . . ?
 S1 C1 C2 C3 178.3(3) . . . . ?
 S1 C1 C6 C5 -177.3(3) . . . . ?
 S1 C8 C9 C10 -168.6(2) . . . . ?
 S1 C8 C9 O2 9.6(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.85(8)
 2 0.15(8)

