data_18a_mb2_mzz432_0f_compound4
_audit_creation_date               2019-04-10
_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           'C34 H36 O4 S'
_chemical_formula_sum              'C34 H36 O4 S'
_chemical_formula_weight           540.69
_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        '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, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'

_cell_length_a                     9.2972(3)
_cell_length_b                     15.1161(5)
_cell_length_c                     20.4356(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2871.97(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5617
_cell_measurement_temperature      173(2)
_cell_measurement_theta_max        24.14
_cell_measurement_theta_min        2.41
_shelx_estimated_absorpt_T_max     0.993
_shelx_estimated_absorpt_T_min     0.932
_exptl_absorpt_coefficient_mu      0.150
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.5783
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0964 before and 0.0713 after correction. The Ratio of minimum to maximum transmission is 0.7755. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'colourless'
_exptl_crystal_density_diffrn      1.250
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'needle'
_exptl_crystal_F_000               1152
_exptl_crystal_size_max            0.48
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0706
_diffrn_reflns_av_unetI/netI       0.0524
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              27581
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.495
_diffrn_reflns_theta_min           1.676
_diffrn_ambient_temperature        173.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_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           0.765
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  4490
_reflns_number_total               5356
_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 v8.34A (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           0.184
_refine_diff_density_min           -0.251
_refine_diff_density_rms           0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.04(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       353
_refine_ls_number_reflns           5356
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0549
_refine_ls_R_factor_gt             0.0403
_refine_ls_restrained_S_all        1.036
_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)+(0.0282P)²+0.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0818
_refine_ls_wR_factor_ref           0.0879
_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 Ternary CH refined with riding coordinates:
 C9(H9), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C15(H15A,H15B)
2.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34)
2.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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 0.3721(4) 0.4821(2) 0.51397(15) 0.0275(7) Uani 1 1 d . . . . .
 C2 C 0.4784(4) 0.4459(2) 0.47458(19) 0.0452(10) Uani 1 1 d . . . . .
 H2 H 0.532915 0.482280 0.445921 0.054 Uiso 1 1 calc R . . . .
 C3 C 0.5037(4) 0.3558(2) 0.4778(2) 0.0481(10) Uani 1 1 d . . . . .
 H3 H 0.577515 0.331080 0.451310 0.058 Uiso 1 1 calc R . . . .
 C4 C 0.4257(4) 0.3006(2) 0.51797(17) 0.0368(9) Uani 1 1 d . . . . .
 C5 C 0.3195(4) 0.3385(2) 0.55685(16) 0.0363(8) Uani 1 1 d . . . . .
 H5 H 0.264807 0.302086 0.585423 0.044 Uiso 1 1 calc R . . . .
 C6 C 0.2925(4) 0.4283(2) 0.55457(16) 0.0327(8) Uani 1 1 d . . . . .
 H6 H 0.218784 0.453036 0.581066 0.039 Uiso 1 1 calc R . . . .
 C7 C 0.4534(5) 0.2020(2) 0.5196(2) 0.0548(12) Uani 1 1 d . . . . .
 H7A H 0.457433 0.179167 0.474709 0.082 Uiso 1 1 calc GR . . . .
 H7B H 0.375632 0.172473 0.543434 0.082 Uiso 1 1 calc GR . . . .
 H7C H 0.545201 0.190493 0.541553 0.082 Uiso 1 1 calc GR . . . .
 C8 C 0.4865(3) 0.6423(2) 0.54264(15) 0.0234(7) Uani 1 1 d . . . . .
 H8A H 0.505095 0.613957 0.585499 0.028 Uiso 1 1 calc R . . . .
 H8B H 0.568439 0.628148 0.513487 0.028 Uiso 1 1 calc R . . . .
 C9 C 0.4789(3) 0.7421(2) 0.55201(14) 0.0219(7) Uani 1 1 d . . . . .
 H9 H 0.567762 0.762395 0.575149 0.026 Uiso 1 1 calc R . . . .
 C10 C 0.4631(3) 0.79350(19) 0.48872(14) 0.0224(7) Uani 1 1 d . . . . .
 H10A H 0.553739 0.789357 0.463475 0.027 Uiso 1 1 calc R . . . .
 H10B H 0.385553 0.766686 0.462102 0.027 Uiso 1 1 calc R . . . .
 C11 C 0.4283(3) 0.88994(19) 0.50101(14) 0.0217(6) Uani 1 1 d . . . . .
 H11 H 0.514383 0.921128 0.519091 0.026 Uiso 1 1 calc R . . . .
 C12 C 0.3302(3) 0.85006(19) 0.60619(14) 0.0221(7) Uani 1 1 d . . . . .
 C13 C 0.4497(4) 0.8903(2) 0.64686(16) 0.0317(8) Uani 1 1 d . . . . .
 H13A H 0.460558 0.856756 0.687585 0.048 Uiso 1 1 calc R . . . .
 H13B H 0.539980 0.888359 0.622159 0.048 Uiso 1 1 calc R . . . .
 H13C H 0.425820 0.951931 0.657144 0.048 Uiso 1 1 calc R . . . .
 C14 C 0.1875(4) 0.8538(2) 0.64150(15) 0.0281(7) Uani 1 1 d . . . . .
 H14A H 0.195362 0.822725 0.683416 0.042 Uiso 1 1 calc R . . . .
 H14B H 0.161182 0.915717 0.649368 0.042 Uiso 1 1 calc R . . . .
 H14C H 0.113314 0.825534 0.614606 0.042 Uiso 1 1 calc R . . . .
 C15 C 0.3761(3) 0.9363(2) 0.43965(14) 0.0240(7) Uani 1 1 d . . . . .
 H15A H 0.288381 0.907012 0.422758 0.029 Uiso 1 1 calc R . . . .
 H15B H 0.352780 0.998841 0.449395 0.029 Uiso 1 1 calc R . . . .
 C16 C 0.4512(3) 0.9527(2) 0.32553(14) 0.0217(7) Uani 1 1 d . . . . .
 C17 C 0.3555(3) 0.8808(2) 0.29537(14) 0.0226(7) Uani 1 1 d . . . . .
 C18 C 0.3579(4) 0.7958(2) 0.32033(15) 0.0274(8) Uani 1 1 d . . . . .
 H18 H 0.413520 0.783817 0.358289 0.033 Uiso 1 1 calc R . . . .
 C19 C 0.2811(4) 0.7277(2) 0.29138(17) 0.0361(9) Uani 1 1 d . . . . .
 H19 H 0.282303 0.670155 0.310038 0.043 Uiso 1 1 calc R . . . .
 C20 C 0.2028(4) 0.7440(3) 0.23515(17) 0.0404(9) Uani 1 1 d . . . . .
 H20 H 0.149381 0.697842 0.215088 0.049 Uiso 1 1 calc R . . . .
 C21 C 0.2027(4) 0.8273(3) 0.20849(18) 0.0403(9) Uani 1 1 d . . . . .
 H21 H 0.151233 0.838175 0.169125 0.048 Uiso 1 1 calc R . . . .
 C22 C 0.2768(4) 0.8958(2) 0.23840(15) 0.0339(8) Uani 1 1 d . . . . .
 H22 H 0.273929 0.953394 0.219909 0.041 Uiso 1 1 calc R . . . .
 C23 C 0.5940(3) 0.9478(2) 0.28819(15) 0.0214(7) Uani 1 1 d . . . . .
 C24 C 0.7096(3) 0.8998(2) 0.31299(15) 0.0257(7) Uani 1 1 d . . . . .
 H24 H 0.702131 0.872365 0.354673 0.031 Uiso 1 1 calc R . . . .
 C25 C 0.8357(3) 0.8919(2) 0.27721(16) 0.0293(7) Uani 1 1 d . . . . .
 H25 H 0.914404 0.859552 0.294742 0.035 Uiso 1 1 calc R . . . .
 C26 C 0.8476(4) 0.9305(2) 0.21651(16) 0.0311(8) Uani 1 1 d . . . . .
 H26 H 0.934823 0.925567 0.192573 0.037 Uiso 1 1 calc R . . . .
 C27 C 0.7327(4) 0.9765(2) 0.19033(16) 0.0311(8) Uani 1 1 d . . . . .
 H27 H 0.739899 1.001996 0.147975 0.037 Uiso 1 1 calc R . . . .
 C28 C 0.6074(4) 0.9852(2) 0.22610(16) 0.0285(8) Uani 1 1 d . . . . .
 H28 H 0.528888 1.017181 0.208069 0.034 Uiso 1 1 calc R . . . .
 C29 C 0.3843(4) 1.0452(2) 0.32481(15) 0.0261(7) Uani 1 1 d . . . . .
 C30 C 0.4714(4) 1.1202(2) 0.32405(16) 0.0353(9) Uani 1 1 d . . . . .
 H30 H 0.572513 1.113570 0.319396 0.042 Uiso 1 1 calc R . . . .
 C31 C 0.4133(5) 1.2045(2) 0.32995(18) 0.0465(11) Uani 1 1 d . . . . .
 H31 H 0.473881 1.255076 0.328230 0.056 Uiso 1 1 calc R . . . .
 C32 C 0.2671(6) 1.2143(3) 0.33831(19) 0.0542(12) Uani 1 1 d . . . . .
 H32 H 0.226886 1.271700 0.342966 0.065 Uiso 1 1 calc R . . . .
 C33 C 0.1793(5) 1.1411(3) 0.33993(18) 0.0491(11) Uani 1 1 d . . . . .
 H33 H 0.078626 1.148209 0.346001 0.059 Uiso 1 1 calc R . . . .
 C34 C 0.2363(4) 1.0572(2) 0.33280(16) 0.0362(9) Uani 1 1 d . . . . .
 H34 H 0.174384 1.007194 0.333340 0.043 Uiso 1 1 calc R . . . .
 O1 O 0.3219(3) 0.61811(14) 0.43668(10) 0.0380(6) Uani 1 1 d . . . . .
 O2 O 0.3563(2) 0.75821(13) 0.59319(9) 0.0230(5) Uani 1 1 d . . . . .
 O3 O 0.3096(2) 0.89649(13) 0.54615(9) 0.0227(4) Uani 1 1 d . . . . .
 O4 O 0.4884(2) 0.93154(13) 0.39244(9) 0.0223(5) Uani 1 1 d . . . . .
 S1 S 0.32324(8) 0.59608(5) 0.50792(4) 0.02676(19) 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 1.387(5) . ?
 C1 C6 1.378(5) . ?
 C1 S1 1.786(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.384(5) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.377(5) . ?
 C4 C5 1.391(5) . ?
 C4 C7 1.512(5) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.382(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 1.522(4) . ?
 C8 S1 1.815(3) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.516(4) . ?
 C9 O2 1.438(3) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.514(4) . ?
 C11 H11 1.0000 . ?
 C11 C15 1.516(4) . ?
 C11 O3 1.441(3) . ?
 C12 C13 1.515(4) . ?
 C12 C14 1.512(4) . ?
 C12 O2 1.434(4) . ?
 C12 O3 1.426(3) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 O4 1.423(3) . ?
 C16 C17 1.534(4) . ?
 C16 C23 1.533(4) . ?
 C16 C29 1.530(4) . ?
 C16 O4 1.446(3) . ?
 C17 C18 1.382(4) . ?
 C17 C22 1.394(4) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.385(5) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.383(5) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.372(5) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.385(5) . ?
 C22 H22 0.9500 . ?
 C23 C24 1.392(4) . ?
 C23 C28 1.395(4) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.387(4) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.375(4) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.382(5) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.382(5) . ?
 C28 H28 0.9500 . ?
 C29 C30 1.394(5) . ?
 C29 C34 1.397(5) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.390(5) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.377(6) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.376(6) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.382(5) . ?
 C34 H34 0.9500 . ?
 O1 S1 1.494(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 S1 121.5(3) . . ?
 C6 C1 C2 119.9(3) . . ?
 C6 C1 S1 118.3(3) . . ?
 C1 C2 H2 120.6 . . ?
 C3 C2 C1 118.9(4) . . ?
 C3 C2 H2 120.6 . . ?
 C2 C3 H3 118.8 . . ?
 C4 C3 C2 122.3(4) . . ?
 C4 C3 H3 118.8 . . ?
 C3 C4 C5 117.7(3) . . ?
 C3 C4 C7 121.3(4) . . ?
 C5 C4 C7 121.0(3) . . ?
 C4 C5 H5 119.5 . . ?
 C6 C5 C4 121.0(3) . . ?
 C6 C5 H5 119.5 . . ?
 C1 C6 C5 120.2(3) . . ?
 C1 C6 H6 119.9 . . ?
 C5 C6 H6 119.9 . . ?
 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 109.0 . . ?
 C9 C8 H8B 109.0 . . ?
 C9 C8 S1 113.0(2) . . ?
 S1 C8 H8A 109.0 . . ?
 S1 C8 H8B 109.0 . . ?
 C8 C9 H9 109.0 . . ?
 C10 C9 C8 113.9(2) . . ?
 C10 C9 H9 109.0 . . ?
 O2 C9 C8 106.2(2) . . ?
 O2 C9 H9 109.0 . . ?
 O2 C9 C10 109.6(2) . . ?
 C9 C10 H10A 109.2 . . ?
 C9 C10 H10B 109.2 . . ?
 H10A C10 H10B 107.9 . . ?
 C11 C10 C9 111.9(2) . . ?
 C11 C10 H10A 109.2 . . ?
 C11 C10 H10B 109.2 . . ?
 C10 C11 H11 110.1 . . ?
 C10 C11 C15 112.1(2) . . ?
 C15 C11 H11 110.1 . . ?
 O3 C11 C10 109.6(2) . . ?
 O3 C11 H11 110.1 . . ?
 O3 C11 C15 104.6(2) . . ?
 C14 C12 C13 111.5(2) . . ?
 O2 C12 C13 111.5(3) . . ?
 O2 C12 C14 105.9(2) . . ?
 O3 C12 C13 111.9(2) . . ?
 O3 C12 C14 105.9(2) . . ?
 O3 C12 O2 109.9(2) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C11 C15 H15A 110.2 . . ?
 C11 C15 H15B 110.2 . . ?
 H15A C15 H15B 108.5 . . ?
 O4 C15 C11 107.6(2) . . ?
 O4 C15 H15A 110.2 . . ?
 O4 C15 H15B 110.2 . . ?
 C23 C16 C17 105.5(2) . . ?
 C29 C16 C17 114.1(3) . . ?
 C29 C16 C23 113.1(3) . . ?
 O4 C16 C17 111.2(2) . . ?
 O4 C16 C23 104.7(2) . . ?
 O4 C16 C29 108.0(2) . . ?
 C18 C17 C16 120.1(3) . . ?
 C18 C17 C22 117.8(3) . . ?
 C22 C17 C16 121.7(3) . . ?
 C17 C18 H18 119.2 . . ?
 C17 C18 C19 121.7(3) . . ?
 C19 C18 H18 119.2 . . ?
 C18 C19 H19 120.2 . . ?
 C20 C19 C18 119.6(3) . . ?
 C20 C19 H19 120.2 . . ?
 C19 C20 H20 120.2 . . ?
 C21 C20 C19 119.6(3) . . ?
 C21 C20 H20 120.2 . . ?
 C20 C21 H21 119.7 . . ?
 C20 C21 C22 120.6(3) . . ?
 C22 C21 H21 119.7 . . ?
 C17 C22 H22 119.7 . . ?
 C21 C22 C17 120.6(3) . . ?
 C21 C22 H22 119.7 . . ?
 C24 C23 C16 120.9(3) . . ?
 C24 C23 C28 118.2(3) . . ?
 C28 C23 C16 120.7(3) . . ?
 C23 C24 H24 119.8 . . ?
 C25 C24 C23 120.4(3) . . ?
 C25 C24 H24 119.8 . . ?
 C24 C25 H25 119.8 . . ?
 C26 C25 C24 120.5(3) . . ?
 C26 C25 H25 119.8 . . ?
 C25 C26 H26 120.0 . . ?
 C25 C26 C27 120.0(3) . . ?
 C27 C26 H26 120.0 . . ?
 C26 C27 H27 120.2 . . ?
 C28 C27 C26 119.7(3) . . ?
 C28 C27 H27 120.2 . . ?
 C23 C28 H28 119.4 . . ?
 C27 C28 C23 121.2(3) . . ?
 C27 C28 H28 119.4 . . ?
 C30 C29 C16 120.5(3) . . ?
 C30 C29 C34 117.9(3) . . ?
 C34 C29 C16 121.2(3) . . ?
 C29 C30 H30 119.4 . . ?
 C31 C30 C29 121.3(4) . . ?
 C31 C30 H30 119.4 . . ?
 C30 C31 H31 120.2 . . ?
 C32 C31 C30 119.5(4) . . ?
 C32 C31 H31 120.2 . . ?
 C31 C32 H32 119.9 . . ?
 C33 C32 C31 120.2(4) . . ?
 C33 C32 H32 119.9 . . ?
 C32 C33 H33 119.8 . . ?
 C32 C33 C34 120.5(4) . . ?
 C34 C33 H33 119.8 . . ?
 C29 C34 H34 119.7 . . ?
 C33 C34 C29 120.6(4) . . ?
 C33 C34 H34 119.7 . . ?
 C12 O2 C9 114.0(2) . . ?
 C12 O3 C11 114.5(2) . . ?
 C15 O4 C16 117.0(2) . . ?
 C1 S1 C8 97.53(15) . . ?
 O1 S1 C1 106.53(14) . . ?
 O1 S1 C8 107.58(15) . . ?

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 1.0(6) . . . . ?
 C2 C1 C6 C5 0.9(5) . . . . ?
 C2 C1 S1 C8 -70.3(3) . . . . ?
 C2 C1 S1 O1 40.7(3) . . . . ?
 C2 C3 C4 C5 -0.8(6) . . . . ?
 C2 C3 C4 C7 178.8(4) . . . . ?
 C3 C4 C5 C6 0.7(5) . . . . ?
 C4 C5 C6 C1 -0.8(5) . . . . ?
 C6 C1 C2 C3 -1.0(6) . . . . ?
 C6 C1 S1 C8 115.7(3) . . . . ?
 C6 C1 S1 O1 -133.3(3) . . . . ?
 C7 C4 C5 C6 -178.9(4) . . . . ?
 C8 C9 C10 C11 169.4(2) . . . . ?
 C8 C9 O2 C12 -178.6(2) . . . . ?
 C9 C8 S1 C1 -174.3(2) . . . . ?
 C9 C8 S1 O1 75.7(2) . . . . ?
 C9 C10 C11 C15 -165.8(2) . . . . ?
 C9 C10 C11 O3 -50.0(3) . . . . ?
 C10 C9 O2 C12 -55.2(3) . . . . ?
 C10 C11 C15 O4 -60.7(3) . . . . ?
 C10 C11 O3 C12 54.4(3) . . . . ?
 C11 C15 O4 C16 165.8(2) . . . . ?
 C13 C12 O2 C9 -66.3(3) . . . . ?
 C13 C12 O3 C11 66.5(3) . . . . ?
 C14 C12 O2 C9 172.2(2) . . . . ?
 C14 C12 O3 C11 -171.8(2) . . . . ?
 C15 C11 O3 C12 174.8(2) . . . . ?
 C16 C17 C18 C19 -175.1(3) . . . . ?
 C16 C17 C22 C21 173.5(3) . . . . ?
 C16 C23 C24 C25 176.6(3) . . . . ?
 C16 C23 C28 C27 -176.1(3) . . . . ?
 C16 C29 C30 C31 -173.5(3) . . . . ?
 C16 C29 C34 C33 172.2(3) . . . . ?
 C17 C16 C23 C24 -96.1(3) . . . . ?
 C17 C16 C23 C28 78.7(3) . . . . ?
 C17 C16 C29 C30 -153.2(3) . . . . ?
 C17 C16 C29 C34 34.5(4) . . . . ?
 C17 C16 O4 C15 -70.2(3) . . . . ?
 C17 C18 C19 C20 1.7(5) . . . . ?
 C18 C17 C22 C21 0.6(5) . . . . ?
 C18 C19 C20 C21 0.4(5) . . . . ?
 C19 C20 C21 C22 -1.9(5) . . . . ?
 C20 C21 C22 C17 1.4(5) . . . . ?
 C22 C17 C18 C19 -2.1(5) . . . . ?
 C23 C16 C17 C18 89.3(3) . . . . ?
 C23 C16 C17 C22 -83.4(3) . . . . ?
 C23 C16 C29 C30 -32.6(4) . . . . ?
 C23 C16 C29 C34 155.1(3) . . . . ?
 C23 C16 O4 C15 176.4(2) . . . . ?
 C23 C24 C25 C26 -0.7(5) . . . . ?
 C24 C23 C28 C27 -1.1(5) . . . . ?
 C24 C25 C26 C27 -1.0(5) . . . . ?
 C25 C26 C27 C28 1.5(5) . . . . ?
 C26 C27 C28 C23 -0.5(5) . . . . ?
 C28 C23 C24 C25 1.7(5) . . . . ?
 C29 C16 C17 C18 -145.9(3) . . . . ?
 C29 C16 C17 C22 41.3(4) . . . . ?
 C29 C16 C23 C24 138.6(3) . . . . ?
 C29 C16 C23 C28 -46.7(4) . . . . ?
 C29 C16 O4 C15 55.6(3) . . . . ?
 C29 C30 C31 C32 1.6(6) . . . . ?
 C30 C29 C34 C33 -0.2(5) . . . . ?
 C30 C31 C32 C33 -0.8(6) . . . . ?
 C31 C32 C33 C34 -0.4(6) . . . . ?
 C32 C33 C34 C29 1.0(6) . . . . ?
 C34 C29 C30 C31 -1.0(5) . . . . ?
 O2 C9 C10 C11 50.6(3) . . . . ?
 O2 C12 O3 C11 -57.9(3) . . . . ?
 O3 C11 C15 O4 -179.5(2) . . . . ?
 O3 C12 O2 C9 58.3(3) . . . . ?
 O4 C16 C17 C18 -23.6(4) . . . . ?
 O4 C16 C17 C22 163.7(3) . . . . ?
 O4 C16 C23 C24 21.3(4) . . . . ?
 O4 C16 C23 C28 -163.9(3) . . . . ?
 O4 C16 C29 C30 82.7(3) . . . . ?
 O4 C16 C29 C34 -89.5(4) . . . . ?
 S1 C1 C2 C3 -174.9(3) . . . . ?
 S1 C1 C6 C5 175.0(3) . . . . ?
 S1 C8 C9 C10 -63.5(3) . . . . ?
 S1 C8 C9 O2 57.2(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
