data_msd4
# end Validation Reply Form
_audit_creation_date               2019-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C34 H32 N4 S3, C2 H6 O S'
_chemical_formula_sum              'C36 H38 N4 O S4'
_chemical_formula_weight           670.94
_chemical_absolute_configuration   ad
_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' 0.0181 0.0091 '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'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 '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             7
_space_group_name_H-M_alt          'P 1 c 1'
_space_group_name_Hall             'P -2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'

_cell_length_a                     11.8767(3)
_cell_length_b                     9.7805(2)
_cell_length_c                     15.1757(3)
_cell_angle_alpha                  90
_cell_angle_beta                   101.486(2)
_cell_angle_gamma                  90
_cell_volume                       1727.51(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9263
_cell_measurement_temperature      110.0
_cell_measurement_theta_max        61.769
_cell_measurement_theta_min        4.521
_shelx_estimated_absorpt_T_max     0.944
_shelx_estimated_absorpt_T_min     0.762
_exptl_absorpt_coefficient_mu      2.794
_exptl_absorpt_correction_T_max    0.4623
_exptl_absorpt_correction_T_min    0.3348
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1201 before and 0.0661 after correction. The Ratio of minimum to maximum transmission is 0.7242. 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      1.290
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               708
_exptl_crystal_size_max            0.103
_exptl_crystal_size_mid            0.095
_exptl_crystal_size_min            0.021
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0405
_diffrn_reflns_av_unetI/netI       0.0334
_diffrn_reflns_Laue_measured_fraction_full  0.955
_diffrn_reflns_Laue_measured_fraction_max  0.955
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              34636
_diffrn_reflns_point_group_measured_fraction_full  0.914
_diffrn_reflns_point_group_measured_fraction_max  0.914
_diffrn_reflns_theta_full          61.847
_diffrn_reflns_theta_max           61.847
_diffrn_reflns_theta_min           3.798
_diffrn_ambient_temperature        110.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.955
_diffrn_measured_fraction_theta_max  0.955
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.910
_reflns_Friedel_fraction_full      0.872
_reflns_Friedel_fraction_max       0.872
_reflns_number_gt                  4705
_reflns_number_total               4969
_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 (Bruker AXS, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.166
_refine_diff_density_min           -0.257
_refine_diff_density_rms           0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.028(7)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       480
_refine_ls_number_reflns           4969
_refine_ls_number_restraints       580
_refine_ls_R_factor_all            0.0599
_refine_ls_R_factor_gt             0.0568
_refine_ls_restrained_S_all        1.055
_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)+(0.0917P)²+1.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1494
_refine_ls_wR_factor_ref           0.1535
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C34, C32A}
{C32, C34A}
{C21, C21A}
{C31, C31A}
3. Restrained distances
 C18-C21 \\sim C18-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C24 \\sim C21A-C24A
 with sigma of 0.02
 C22-S2 \\sim C22A-S2A
 with sigma of 0.02
 S2-C23 \\sim S2A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C18-C22 \\sim C18-C22A
 with sigma of 0.04
 C18-C24 \\sim C18-C24A
 with sigma of 0.04
 C21-S2 \\sim C21A-S2A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 S2-C24 \\sim S2A-C24A
 with sigma of 0.04
 C21A-C18 \\sim C21-C18
 with sigma of 0.01
 C28-C31 \\sim C28-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C32-S3 \\sim C32A-S3A
 with sigma of 0.02
 S3-C33 \\sim S3A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C28-C32 \\sim C28-C32A
 with sigma of 0.04
 C28-C34 \\sim C28-C34A
 with sigma of 0.04
 C31-S3 \\sim C31A-S3A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 S3-C34 \\sim S3A-C34A
 with sigma of 0.04
 C31-C28 \\sim C31A-C28
 with sigma of 0.005
 S4-O1 \\sim S4A-O1A
 with sigma of 0.02
 S4-C35 \\sim S4A-C35A
 with sigma of 0.02
 S4-C36 \\sim S4A-C36A
 with sigma of 0.02
 O1-C35 \\sim O1A-C35A
 with sigma of 0.04
 O1-C36 \\sim O1A-C36A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
S2 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim S2A \\sim C21A \\sim C22A
\\sim C23A \\sim C24A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
S3 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim S3A \\sim C31A \\sim C32A
\\sim C33A \\sim C34A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
S4 \\sim O1 \\sim C35 \\sim C36 \\sim S4A \\sim O1A \\sim C35A \\sim C36A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) = Uanis(C21A)
Uanis(C31) = Uanis(C31A)
Uanis(C34) = Uanis(C32A)
Uanis(C32) = Uanis(C34A)
Uanis(S4A) = Uanis(S4)
Uanis(C36A) = Uanis(C35) = Uanis(C35A)
5. Rigid body (RIGU) restrains
 S2, C21, C22, C23, C24, S2A, C21A, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S3, C31, C32, C33, C34, S3A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4, O1, C35, C36, S4A, O1A, C35A, C36A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(S2A)=Sof(S3A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=1-FVAR(1)
 Sof(S2)=Sof(S3)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=FVAR(1)
 Sof(S4A)=Sof(O1A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(S4)=Sof(O1)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C9(H9)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
7.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F)
7.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C2(H2), C3(H3A), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17),
 C19(H19), C20(H20), C26(H26), C27(H27), C29(H29), C30(H30), C22(H22), C23(H23),
  C24(H24), C32(H32), C33(H33), C34(H34), C22A(H22A), C23A(H23A), C24A(H24A),
 C32A(H32A), C33A(H33A), C34A(H34A)
;
_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
 S1 S 1.06557(14) 0.20209(17) 0.32689(11) 0.0537(4) Uani 1 1 d . . . . .
 N1 N 0.3461(4) 0.6192(5) 0.5104(3) 0.0469(11) Uani 1 1 d . . . . .
 N2 N 0.7861(5) 0.3395(5) 0.3946(4) 0.0545(14) Uani 1 1 d . . . . .
 N3 N 0.8655(5) 0.2934(6) 0.3456(4) 0.0533(14) Uani 1 1 d . . . . .
 H3 H 0.848261 0.293399 0.286483 0.064 Uiso 1 1 calc R . . . .
 N4 N 0.9870(5) 0.2454(6) 0.4788(4) 0.0580(15) Uani 1 1 d . . . . .
 H4 H 0.930351 0.271582 0.504455 0.070 Uiso 1 1 calc R . . . .
 C1 C 0.4319(6) 0.5599(6) 0.4689(4) 0.0477(14) Uani 1 1 d . . . . .
 C2 C 0.4363(6) 0.5882(8) 0.3801(5) 0.0564(16) Uani 1 1 d . . . . .
 H2 H 0.380789 0.647389 0.345925 0.068 Uiso 1 1 calc R . . . .
 C3 C 0.5203(6) 0.5314(8) 0.3410(4) 0.0595(18) Uani 1 1 d . . . . .
 H3A H 0.521659 0.551022 0.279942 0.071 Uiso 1 1 calc R . . . .
 C4 C 0.6022(6) 0.4467(7) 0.3894(4) 0.0511(15) Uani 1 1 d . . . . .
 C5 C 0.5978(7) 0.4172(7) 0.4776(5) 0.0603(19) Uani 1 1 d . . . . .
 H5 H 0.653679 0.358339 0.511625 0.072 Uiso 1 1 calc R . . . .
 C6 C 0.5131(6) 0.4723(7) 0.5167(4) 0.0567(17) Uani 1 1 d . . . . .
 H6 H 0.510336 0.449977 0.577137 0.068 Uiso 1 1 calc R . . . .
 C7 C 0.6955(6) 0.3924(7) 0.3475(5) 0.0560(18) Uani 1 1 d . . . . .
 H7 H 0.687700 0.397070 0.284065 0.067 Uiso 1 1 calc R . . . .
 C8 C 0.9676(6) 0.2493(6) 0.3884(4) 0.0500(16) Uani 1 1 d . . . . .
 C9 C 1.0925(7) 0.2021(7) 0.5384(5) 0.0587(18) Uani 1 1 d . . . . .
 H9 H 1.143295 0.163010 0.499468 0.070 Uiso 1 1 calc R . . . .
 C10 C 1.0748(8) 0.0923(8) 0.6026(7) 0.080(3) Uani 1 1 d . . . . .
 H10A H 1.038773 0.012337 0.568070 0.096 Uiso 1 1 calc R . . . .
 H10B H 1.021070 0.125940 0.639900 0.096 Uiso 1 1 calc R . . . .
 C11 C 1.1841(9) 0.0477(8) 0.6631(7) 0.087(3) Uani 1 1 d . . . . .
 H11A H 1.233044 0.000712 0.626787 0.104 Uiso 1 1 calc R . . . .
 H11B H 1.165797 -0.018828 0.707398 0.104 Uiso 1 1 calc R . . . .
 C12 C 1.2510(9) 0.1666(9) 0.7132(5) 0.078(3) Uani 1 1 d . . . . .
 H12A H 1.207645 0.204811 0.756868 0.093 Uiso 1 1 calc R . . . .
 H12B H 1.325901 0.133260 0.747118 0.093 Uiso 1 1 calc R . . . .
 C13 C 1.2710(10) 0.2776(9) 0.6487(7) 0.091(3) Uani 1 1 d . . . . .
 H13A H 1.322879 0.243012 0.610092 0.110 Uiso 1 1 calc R . . . .
 H13B H 1.308591 0.356929 0.682998 0.110 Uiso 1 1 calc R . . . .
 C14 C 1.1583(12) 0.3223(8) 0.5904(6) 0.102(4) Uani 1 1 d . . . . .
 H14A H 1.173696 0.392054 0.547026 0.122 Uiso 1 1 calc R . . . .
 H14B H 1.109745 0.364909 0.628778 0.122 Uiso 1 1 calc R . . . .
 C15 C 0.3777(5) 0.6769(5) 0.5975(4) 0.0400(12) Uani 1 1 d . . . . .
 C16 C 0.4834(5) 0.7403(6) 0.6259(4) 0.0458(13) Uani 1 1 d . . . . .
 H16 H 0.537430 0.741003 0.587451 0.055 Uiso 1 1 calc R . . . .
 C17 C 0.5111(5) 0.8020(6) 0.7089(5) 0.0496(14) Uani 1 1 d . . . . .
 H17 H 0.583866 0.844836 0.726374 0.059 Uiso 1 1 calc R . . . .
 C18 C 0.4344(5) 0.8032(6) 0.7684(4) 0.0448(13) Uani 1 1 d D . . . .
 C19 C 0.3298(5) 0.7348(6) 0.7399(4) 0.0429(13) Uani 1 1 d . . . . .
 H19 H 0.276239 0.730779 0.778695 0.051 Uiso 1 1 calc R . . . .
 C20 C 0.3029(5) 0.6730(6) 0.6566(4) 0.0421(12) Uani 1 1 d . . . . .
 H20 H 0.231544 0.626873 0.639527 0.051 Uiso 1 1 calc R . . . .
 C25 C 0.2380(5) 0.6547(6) 0.4561(4) 0.0413(12) Uani 1 1 d . . . . .
 C26 C 0.1944(6) 0.7862(6) 0.4570(4) 0.0507(15) Uani 1 1 d . . . . .
 H26 H 0.237245 0.853607 0.494514 0.061 Uiso 1 1 calc R . . . .
 C27 C 0.0904(6) 0.8200(6) 0.4046(4) 0.0518(15) Uani 1 1 d . . . . .
 H27 H 0.062113 0.910556 0.406726 0.062 Uiso 1 1 calc R . . . .
 C28 C 0.0252(5) 0.7240(6) 0.3483(4) 0.0457(13) Uani 1 1 d D . . . .
 C29 C 0.0699(5) 0.5946(6) 0.3466(4) 0.0477(14) Uani 1 1 d . . . . .
 H29 H 0.028028 0.528125 0.307598 0.057 Uiso 1 1 calc R . . . .
 C30 C 0.1736(5) 0.5586(6) 0.3998(4) 0.0490(14) Uani 1 1 d . . . . .
 H30 H 0.201364 0.467752 0.398037 0.059 Uiso 1 1 calc R . . . .
 S2 S 0.5806(5) 0.9995(6) 0.9912(4) 0.0731(15) Uani 0.498(7) 1 d D U P A 1
 S3 S -0.2552(6) 0.9014(10) 0.2103(8) 0.0791(18) Uani 0.498(7) 1 d D U P A 1
 C21 C 0.4626(6) 0.8691(7) 0.8564(5) 0.0577(15) Uani 0.498(7) 1 d D U P A 1
 C22 C 0.5576(18) 0.942(2) 0.8893(17) 0.069(3) Uani 0.498(7) 1 d D U P A 1
 H22 H 0.611873 0.959158 0.852382 0.082 Uiso 0.498(7) 1 calc R . P A 1
 C23 C 0.4539(17) 0.981(2) 0.9925(13) 0.066(3) Uani 0.498(7) 1 d D U P A 1
 H23 H 0.413127 1.035965 1.027280 0.079 Uiso 0.498(7) 1 calc R . P A 1
 C24 C 0.3924(19) 0.8495(19) 0.9238(13) 0.063(3) Uani 0.498(7) 1 d D U P A 1
 H24 H 0.333181 0.786099 0.928305 0.076 Uiso 0.498(7) 1 calc R . P A 1
 C31 C -0.0866(6) 0.7625(6) 0.2921(5) 0.0515(13) Uani 0.498(7) 1 d D U P A 1
 C32 C -0.1248(6) 0.8966(7) 0.2742(5) 0.0584(15) Uani 0.498(7) 1 d D U P A 1
 H32 H -0.081347 0.975465 0.296047 0.070 Uiso 0.498(7) 1 calc R . P A 1
 C33 C -0.270(3) 0.718(3) 0.200(3) 0.074(4) Uani 0.498(7) 1 d D U P A 1
 H33 H -0.333981 0.667200 0.168740 0.088 Uiso 0.498(7) 1 calc R . P A 1
 C34 C -0.1677(6) 0.6689(8) 0.2477(5) 0.0652(16) Uani 0.498(7) 1 d D U P A 1
 H34 H -0.152135 0.573553 0.250632 0.078 Uiso 0.498(7) 1 calc R . P A 1
 S2A S 0.4450(5) 0.9280(7) 1.0198(4) 0.0884(18) Uani 0.502(7) 1 d D U P A 2
 S3A S -0.2860(7) 0.7488(8) 0.1887(7) 0.0806(18) Uani 0.502(7) 1 d D U P A 2
 C21A C 0.4626(6) 0.8691(7) 0.8564(5) 0.0577(15) Uani 0.502(7) 1 d D U P A 2
 C22A C 0.3930(18) 0.900(2) 0.9132(14) 0.066(3) Uani 0.502(7) 1 d D U P A 2
 H22A H 0.312501 0.905684 0.891184 0.080 Uiso 0.502(7) 1 calc R . P A 2
 C23A C 0.557(2) 0.961(3) 1.0007(17) 0.075(4) Uani 0.502(7) 1 d D U P A 2
 H23A H 0.615003 1.005682 1.043443 0.090 Uiso 0.502(7) 1 calc R . P A 2
 C24A C 0.5794(17) 0.915(2) 0.8963(16) 0.064(3) Uani 0.502(7) 1 d D U P A 2
 H24A H 0.646965 0.917935 0.871772 0.076 Uiso 0.502(7) 1 calc R . P A 2
 C31A C -0.0866(6) 0.7625(6) 0.2921(5) 0.0515(13) Uani 0.502(7) 1 d D U P A 2
 C32A C -0.1677(6) 0.6689(8) 0.2477(5) 0.0652(16) Uani 0.502(7) 1 d D U P A 2
 H32A H -0.157744 0.572509 0.250332 0.078 Uiso 0.502(7) 1 calc R . P A 2
 C33A C -0.230(2) 0.919(3) 0.217(3) 0.066(4) Uani 0.502(7) 1 d D U P A 2
 H33A H -0.265236 1.003528 0.196609 0.079 Uiso 0.502(7) 1 calc R . P A 2
 C34A C -0.1248(6) 0.8966(7) 0.2742(5) 0.0584(15) Uani 0.502(7) 1 d D U P A 2
 H34A H -0.079663 0.971634 0.300840 0.070 Uiso 0.502(7) 1 calc R . P A 2
 S4 S 0.8541(2) 0.2420(2) 0.09319(15) 0.0594(6) Uani 0.816(4) 1 d D U P B 1
 O1 O 0.7847(8) 0.2936(10) 0.1579(5) 0.071(2) Uani 0.816(4) 1 d D U P B 1
 C35 C 0.9630(12) 0.3520(19) 0.0914(10) 0.107(3) Uani 0.816(4) 1 d D U P B 1
 H35A H 1.009309 0.319099 0.049074 0.161 Uiso 0.816(4) 1 calc R . P B 1
 H35B H 0.931728 0.442428 0.072518 0.161 Uiso 0.816(4) 1 calc R . P B 1
 H35C H 1.011227 0.358345 0.151738 0.161 Uiso 0.816(4) 1 calc R . P B 1
 C36 C 0.7715(10) 0.2803(14) -0.0153(7) 0.081(3) Uani 0.816(4) 1 d D U P B 1
 H36A H 0.812624 0.248783 -0.061412 0.121 Uiso 0.816(4) 1 calc R . P B 1
 H36B H 0.697014 0.234013 -0.023142 0.121 Uiso 0.816(4) 1 calc R . P B 1
 H36C H 0.759452 0.379328 -0.020925 0.121 Uiso 0.816(4) 1 calc R . P B 1
 S4A S 0.8366(9) 0.3832(10) 0.0795(6) 0.0594(6) Uani 0.184(4) 1 d D U P B 2
 O1A O 0.799(4) 0.352(4) 0.163(2) 0.068(8) Uani 0.184(4) 1 d D U P B 2
 C35A C 0.971(3) 0.392(4) 0.078(5) 0.107(3) Uani 0.184(4) 1 d D U P B 2
 H35D H 0.981218 0.413792 0.016745 0.161 Uiso 0.184(4) 1 calc R . P B 2
 H35E H 1.007169 0.463353 0.119299 0.161 Uiso 0.184(4) 1 calc R . P B 2
 H35F H 1.007800 0.303734 0.096211 0.161 Uiso 0.184(4) 1 calc R . P B 2
 C36A C 0.813(6) 0.221(5) 0.019(4) 0.107(3) Uani 0.184(4) 1 d D U P B 2
 H36D H 0.835759 0.230543 -0.039350 0.161 Uiso 0.184(4) 1 calc R . P B 2
 H36E H 0.859375 0.149766 0.054232 0.161 Uiso 0.184(4) 1 calc R . P B 2
 H36F H 0.731624 0.196760 0.009752 0.161 Uiso 0.184(4) 1 calc R . P B 2


_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
 S1 C8 1.694(6) . ?
 N1 C1 1.423(8) . ?
 N1 C15 1.417(8) . ?
 N1 C25 1.424(8) . ?
 N2 N3 1.386(7) . ?
 N2 C7 1.277(10) . ?
 N3 H3 0.8800 . ?
 N3 C8 1.328(9) . ?
 N4 H4 0.8800 . ?
 N4 C8 1.347(9) . ?
 N4 C9 1.454(11) . ?
 C1 C2 1.387(9) . ?
 C1 C6 1.382(10) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.374(10) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.374(11) . ?
 C4 C5 1.381(9) . ?
 C4 C7 1.481(9) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.375(9) . ?
 C6 H6 0.9500 . ?
 C7 H7 0.9500 . ?
 C9 H9 1.0000 . ?
 C9 C10 1.493(10) . ?
 C9 C14 1.539(11) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.498(14) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.524(15) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.512(13) . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C14 1.515(15) . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C15 C16 1.389(9) . ?
 C15 C20 1.384(8) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.376(9) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.405(9) . ?
 C18 C19 1.402(9) . ?
 C18 C21 1.461(9) . ?
 C18 C21A 1.461(9) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.379(9) . ?
 C20 H20 0.9500 . ?
 C25 C26 1.387(9) . ?
 C25 C30 1.392(9) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.370(10) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.396(9) . ?
 C28 C29 1.375(9) . ?
 C28 C31 1.476(10) . ?
 C28 C31A 1.476(10) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.378(10) . ?
 C30 H30 0.9500 . ?
 S2 C22 1.62(2) . ?
 S2 C23 1.519(19) . ?
 S3 C32 1.656(9) . ?
 S3 C33 1.81(3) . ?
 C21 C22 1.34(2) . ?
 C21 C24 1.45(2) . ?
 C22 H22 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C24 1.73(3) . ?
 C24 H24 0.9500 . ?
 C31 C32 1.397(10) . ?
 C31 C34 1.400(9) . ?
 C32 H32 0.9500 . ?
 C33 H33 0.9500 . ?
 C33 C34 1.37(3) . ?
 C34 H34 0.9500 . ?
 S2A C22A 1.64(2) . ?
 S2A C23A 1.46(2) . ?
 S3A C32A 1.699(10) . ?
 S3A C33A 1.81(2) . ?
 C21A C22A 1.34(2) . ?
 C21A C24A 1.47(2) . ?
 C22A H22A 0.9500 . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.72(3) . ?
 C24A H24A 0.9500 . ?
 C31A C32A 1.400(9) . ?
 C31A C34A 1.397(10) . ?
 C32A H32A 0.9500 . ?
 C33A H33A 0.9500 . ?
 C33A C34A 1.40(3) . ?
 C34A H34A 0.9500 . ?
 S4 O1 1.491(8) . ?
 S4 C35 1.687(12) . ?
 S4 C36 1.780(12) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 S4A O1A 1.45(2) . ?
 S4A C35A 1.61(3) . ?
 S4A C36A 1.82(3) . ?
 C35A H35D 0.9800 . ?
 C35A H35E 0.9800 . ?
 C35A H35F 0.9800 . ?
 C36A H36D 0.9800 . ?
 C36A H36E 0.9800 . ?
 C36A H36F 0.9800 . ?

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
 C1 N1 C25 119.0(5) . . ?
 C15 N1 C1 119.7(5) . . ?
 C15 N1 C25 118.9(5) . . ?
 C7 N2 N3 114.8(6) . . ?
 N2 N3 H3 120.1 . . ?
 C8 N3 N2 119.7(6) . . ?
 C8 N3 H3 120.1 . . ?
 C8 N4 H4 116.8 . . ?
 C8 N4 C9 126.4(6) . . ?
 C9 N4 H4 116.8 . . ?
 C2 C1 N1 121.2(6) . . ?
 C6 C1 N1 120.4(5) . . ?
 C6 C1 C2 118.4(6) . . ?
 C1 C2 H2 119.7 . . ?
 C3 C2 C1 120.6(7) . . ?
 C3 C2 H2 119.7 . . ?
 C2 C3 H3A 119.6 . . ?
 C4 C3 C2 120.7(6) . . ?
 C4 C3 H3A 119.6 . . ?
 C3 C4 C5 118.9(6) . . ?
 C3 C4 C7 119.9(6) . . ?
 C5 C4 C7 121.2(7) . . ?
 C4 C5 H5 119.7 . . ?
 C6 C5 C4 120.6(7) . . ?
 C6 C5 H5 119.7 . . ?
 C1 C6 H6 119.7 . . ?
 C5 C6 C1 120.7(6) . . ?
 C5 C6 H6 119.7 . . ?
 N2 C7 C4 121.7(6) . . ?
 N2 C7 H7 119.2 . . ?
 C4 C7 H7 119.2 . . ?
 N3 C8 S1 118.7(5) . . ?
 N3 C8 N4 117.5(6) . . ?
 N4 C8 S1 123.8(6) . . ?
 N4 C9 H9 106.9 . . ?
 N4 C9 C10 113.5(7) . . ?
 N4 C9 C14 112.5(7) . . ?
 C10 C9 H9 106.9 . . ?
 C10 C9 C14 109.7(7) . . ?
 C14 C9 H9 106.9 . . ?
 C9 C10 H10A 109.0 . . ?
 C9 C10 H10B 109.0 . . ?
 C9 C10 C11 113.1(7) . . ?
 H10A C10 H10B 107.8 . . ?
 C11 C10 H10A 109.0 . . ?
 C11 C10 H10B 109.0 . . ?
 C10 C11 H11A 109.1 . . ?
 C10 C11 H11B 109.1 . . ?
 C10 C11 C12 112.7(7) . . ?
 H11A C11 H11B 107.8 . . ?
 C12 C11 H11A 109.1 . . ?
 C12 C11 H11B 109.1 . . ?
 C11 C12 H12A 109.4 . . ?
 C11 C12 H12B 109.4 . . ?
 H12A C12 H12B 108.0 . . ?
 C13 C12 C11 111.0(7) . . ?
 C13 C12 H12A 109.4 . . ?
 C13 C12 H12B 109.4 . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 C14 110.5(9) . . ?
 H13A C13 H13B 108.1 . . ?
 C14 C13 H13A 109.5 . . ?
 C14 C13 H13B 109.5 . . ?
 C9 C14 H14A 109.2 . . ?
 C9 C14 H14B 109.2 . . ?
 C13 C14 C9 112.2(8) . . ?
 C13 C14 H14A 109.2 . . ?
 C13 C14 H14B 109.2 . . ?
 H14A C14 H14B 107.9 . . ?
 C16 C15 N1 121.5(5) . . ?
 C20 C15 N1 120.6(5) . . ?
 C20 C15 C16 117.9(6) . . ?
 C15 C16 H16 119.4 . . ?
 C17 C16 C15 121.1(6) . . ?
 C17 C16 H16 119.4 . . ?
 C16 C17 H17 119.2 . . ?
 C16 C17 C18 121.6(6) . . ?
 C18 C17 H17 119.2 . . ?
 C17 C18 C21 122.1(6) . . ?
 C17 C18 C21A 122.1(6) . . ?
 C19 C18 C17 116.5(6) . . ?
 C19 C18 C21 121.4(5) . . ?
 C19 C18 C21A 121.4(5) . . ?
 C18 C19 H19 119.3 . . ?
 C20 C19 C18 121.4(5) . . ?
 C20 C19 H19 119.3 . . ?
 C15 C20 H20 119.3 . . ?
 C19 C20 C15 121.4(6) . . ?
 C19 C20 H20 119.3 . . ?
 C26 C25 N1 121.0(5) . . ?
 C26 C25 C30 118.1(6) . . ?
 C30 C25 N1 120.8(5) . . ?
 C25 C26 H26 119.6 . . ?
 C27 C26 C25 120.9(6) . . ?
 C27 C26 H26 119.6 . . ?
 C26 C27 H27 119.4 . . ?
 C26 C27 C28 121.3(6) . . ?
 C28 C27 H27 119.4 . . ?
 C27 C28 C31 120.5(6) . . ?
 C27 C28 C31A 120.5(6) . . ?
 C29 C28 C27 117.5(6) . . ?
 C29 C28 C31 122.0(6) . . ?
 C29 C28 C31A 122.0(6) . . ?
 C28 C29 H29 119.1 . . ?
 C28 C29 C30 121.9(5) . . ?
 C30 C29 H29 119.1 . . ?
 C25 C30 H30 119.8 . . ?
 C29 C30 C25 120.3(5) . . ?
 C29 C30 H30 119.8 . . ?
 C23 S2 C22 89.5(11) . . ?
 C32 S3 C33 95.0(13) . . ?
 C22 C21 C18 126.6(12) . . ?
 C22 C21 C24 111.5(11) . . ?
 C24 C21 C18 121.7(9) . . ?
 S2 C22 H22 119.7 . . ?
 C21 C22 S2 120.6(18) . . ?
 C21 C22 H22 119.7 . . ?
 S2 C23 H23 123.8 . . ?
 S2 C23 C24 112.4(14) . . ?
 C24 C23 H23 123.8 . . ?
 C21 C24 C23 95.4(13) . . ?
 C21 C24 H24 132.3 . . ?
 C23 C24 H24 132.3 . . ?
 C32 C31 C28 124.8(6) . . ?
 C32 C31 C34 110.8(7) . . ?
 C34 C31 C28 124.4(6) . . ?
 S3 C32 H32 124.2 . . ?
 C31 C32 S3 111.7(6) . . ?
 C31 C32 H32 124.2 . . ?
 S3 C33 H33 128.1 . . ?
 C34 C33 S3 104(2) . . ?
 C34 C33 H33 128.1 . . ?
 C31 C34 H34 120.7 . . ?
 C33 C34 C31 118.6(15) . . ?
 C33 C34 H34 120.7 . . ?
 C23A S2A C22A 91.2(13) . . ?
 C32A S3A C33A 94.2(13) . . ?
 C18 C21A C24A 122.5(11) . . ?
 C22A C21A C18 128.9(11) . . ?
 C22A C21A C24A 108.6(11) . . ?
 S2A C22A H22A 119.5 . . ?
 C21A C22A S2A 120.9(15) . . ?
 C21A C22A H22A 119.5 . . ?
 S2A C23A H23A 122.0 . . ?
 S2A C23A C24A 116.0(17) . . ?
 C24A C23A H23A 122.0 . . ?
 C21A C24A C23A 99.0(16) . . ?
 C21A C24A H24A 130.5 . . ?
 C23A C24A H24A 130.5 . . ?
 C32A C31A C28 124.4(6) . . ?
 C34A C31A C28 124.8(6) . . ?
 C34A C31A C32A 110.8(7) . . ?
 S3A C32A H32A 124.1 . . ?
 C31A C32A S3A 111.8(6) . . ?
 C31A C32A H32A 124.1 . . ?
 S3A C33A H33A 127.9 . . ?
 C34A C33A S3A 104(2) . . ?
 C34A C33A H33A 127.9 . . ?
 C31A C34A H34A 120.6 . . ?
 C33A C34A C31A 118.9(14) . . ?
 C33A C34A H34A 120.6 . . ?
 O1 S4 C35 108.7(7) . . ?
 O1 S4 C36 105.2(5) . . ?
 C35 S4 C36 97.7(7) . . ?
 S4 C35 H35A 109.5 . . ?
 S4 C35 H35B 109.5 . . ?
 S4 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 S4 C36 H36A 109.5 . . ?
 S4 C36 H36B 109.5 . . ?
 S4 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 O1A S4A C35A 120(3) . . ?
 O1A S4A C36A 102(2) . . ?
 C35A S4A C36A 95(2) . . ?
 S4A C35A H35D 109.5 . . ?
 S4A C35A H35E 109.5 . . ?
 S4A C35A H35F 109.5 . . ?
 H35D C35A H35E 109.5 . . ?
 H35D C35A H35F 109.5 . . ?
 H35E C35A H35F 109.5 . . ?
 S4A C36A H36D 109.5 . . ?
 S4A C36A H36E 109.5 . . ?
 S4A C36A H36F 109.5 . . ?
 H36D C36A H36E 109.5 . . ?
 H36D C36A H36F 109.5 . . ?
 H36E C36A H36F 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
 N1 C1 C2 C3 179.3(6) . . . . ?
 N1 C1 C6 C5 -178.4(6) . . . . ?
 N1 C15 C16 C17 176.7(5) . . . . ?
 N1 C15 C20 C19 -176.6(5) . . . . ?
 N1 C25 C26 C27 180.0(6) . . . . ?
 N1 C25 C30 C29 -179.1(5) . . . . ?
 N2 N3 C8 S1 -176.6(4) . . . . ?
 N2 N3 C8 N4 3.2(8) . . . . ?
 N3 N2 C7 C4 -180.0(5) . . . . ?
 N4 C9 C10 C11 179.5(7) . . . . ?
 N4 C9 C14 C13 -177.1(8) . . . . ?
 C1 N1 C15 C16 33.1(8) . . . . ?
 C1 N1 C15 C20 -147.7(5) . . . . ?
 C1 N1 C25 C26 -125.4(6) . . . . ?
 C1 N1 C25 C30 54.0(7) . . . . ?
 C1 C2 C3 C4 -0.7(11) . . . . ?
 C2 C1 C6 C5 1.5(11) . . . . ?
 C2 C3 C4 C5 1.2(11) . . . . ?
 C2 C3 C4 C7 -176.8(6) . . . . ?
 C3 C4 C5 C6 -0.4(11) . . . . ?
 C3 C4 C7 N2 164.2(6) . . . . ?
 C4 C5 C6 C1 -1.0(11) . . . . ?
 C5 C4 C7 N2 -13.7(10) . . . . ?
 C6 C1 C2 C3 -0.6(10) . . . . ?
 C7 N2 N3 C8 173.2(6) . . . . ?
 C7 C4 C5 C6 177.6(6) . . . . ?
 C8 N4 C9 C10 -125.8(7) . . . . ?
 C8 N4 C9 C14 108.8(8) . . . . ?
 C9 N4 C8 S1 0.4(9) . . . . ?
 C9 N4 C8 N3 -179.4(6) . . . . ?
 C9 C10 C11 C12 53.7(10) . . . . ?
 C10 C9 C14 C13 55.5(11) . . . . ?
 C10 C11 C12 C13 -53.2(10) . . . . ?
 C11 C12 C13 C14 54.4(11) . . . . ?
 C12 C13 C14 C9 -56.5(12) . . . . ?
 C14 C9 C10 C11 -53.6(10) . . . . ?
 C15 N1 C1 C2 -134.0(6) . . . . ?
 C15 N1 C1 C6 46.0(8) . . . . ?
 C15 N1 C25 C26 37.1(8) . . . . ?
 C15 N1 C25 C30 -143.5(5) . . . . ?
 C15 C16 C17 C18 0.3(9) . . . . ?
 C16 C15 C20 C19 2.6(8) . . . . ?
 C16 C17 C18 C19 1.9(9) . . . . ?
 C16 C17 C18 C21 -179.7(6) . . . . ?
 C16 C17 C18 C21A -179.7(6) . . . . ?
 C17 C18 C19 C20 -1.8(8) . . . . ?
 C17 C18 C21 C22 4.4(16) . . . . ?
 C17 C18 C21 C24 -168.9(11) . . . . ?
 C17 C18 C21A C22A 167.0(13) . . . . ?
 C17 C18 C21A C24A -12.1(14) . . . . ?
 C18 C19 C20 C15 -0.5(9) . . . . ?
 C18 C21 C22 S2 -175.7(10) . . . . ?
 C18 C21 C24 C23 -167.0(10) . . . . ?
 C18 C21A C22A S2A 160.3(10) . . . . ?
 C18 C21A C24A C23A -173.1(12) . . . . ?
 C19 C18 C21 C22 -177.2(14) . . . . ?
 C19 C18 C21 C24 9.5(13) . . . . ?
 C19 C18 C21A C22A -14.7(15) . . . . ?
 C19 C18 C21A C24A 166.2(12) . . . . ?
 C20 C15 C16 C17 -2.5(8) . . . . ?
 C25 N1 C1 C2 28.4(8) . . . . ?
 C25 N1 C1 C6 -151.7(6) . . . . ?
 C25 N1 C15 C16 -129.4(6) . . . . ?
 C25 N1 C15 C20 49.9(7) . . . . ?
 C25 C26 C27 C28 -0.4(10) . . . . ?
 C26 C25 C30 C29 0.3(8) . . . . ?
 C26 C27 C28 C29 -0.7(9) . . . . ?
 C26 C27 C28 C31 -179.8(6) . . . . ?
 C26 C27 C28 C31A -179.8(6) . . . . ?
 C27 C28 C29 C30 1.6(8) . . . . ?
 C27 C28 C31 C32 14.8(9) . . . . ?
 C27 C28 C31 C34 -166.7(6) . . . . ?
 C27 C28 C31A C32A -166.7(6) . . . . ?
 C27 C28 C31A C34A 14.8(9) . . . . ?
 C28 C29 C30 C25 -1.4(9) . . . . ?
 C28 C31 C32 S3 -178.9(7) . . . . ?
 C28 C31 C34 C33 178(2) . . . . ?
 C28 C31A C32A S3A -179.7(6) . . . . ?
 C28 C31A C34A C33A 177.2(19) . . . . ?
 C29 C28 C31 C32 -164.3(6) . . . . ?
 C29 C28 C31 C34 14.2(10) . . . . ?
 C29 C28 C31A C32A 14.2(10) . . . . ?
 C29 C28 C31A C34A -164.3(6) . . . . ?
 C30 C25 C26 C27 0.6(9) . . . . ?
 S2 C23 C24 C21 -33.4(17) . . . . ?
 S3 C33 C34 C31 3(3) . . . . ?
 C21 C18 C19 C20 179.8(6) . . . . ?
 C22 S2 C23 C24 29.2(16) . . . . ?
 C22 C21 C24 C23 18.9(17) . . . . ?
 C23 S2 C22 C21 -18.7(19) . . . . ?
 C24 C21 C22 S2 -2(2) . . . . ?
 C31 C28 C29 C30 -179.3(6) . . . . ?
 C32 S3 C33 C34 -1(2) . . . . ?
 C32 C31 C34 C33 -3(2) . . . . ?
 C33 S3 C32 C31 -0.8(16) . . . . ?
 C34 C31 C32 S3 2.4(9) . . . . ?
 S2A C23A C24A C21A 7(2) . . . . ?
 S3A C33A C34A C31A 3(3) . . . . ?
 C21A C18 C19 C20 179.8(6) . . . . ?
 C22A S2A C23A C24A -14.7(19) . . . . ?
 C22A C21A C24A C23A 7.6(17) . . . . ?
 C23A S2A C22A C21A 22.3(19) . . . . ?
 C24A C21A C22A S2A -20.5(19) . . . . ?
 C31A C28 C29 C30 -179.3(6) . . . . ?
 C32A S3A C33A C34A -3(2) . . . . ?
 C32A C31A C34A C33A -1(2) . . . . ?
 C33A S3A C32A C31A 2.3(15) . . . . ?
 C34A C31A C32A S3A -1.0(9) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT029_msd4
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: Crystal quality was poor. No significant reflections
were found above 50 degrees 2 theta. Also, all the rings containing
S atoms and the solvent (DMSO) were found disordered and were 
modeled between two positions each. Our efforts to collect on 
several crystals showed similar results. Appropriate restraints
(580) were added to keep the bond distances, angles, and 
thermal ellipsoids meaningful. The residual electron densities
suggested possible further disorder. No efforts were made to 
model the latter.
;
_vrf_PLAT089_msd4
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.42 Note  
RESPONSE: Crystal quality was poor. No significant reflections
were found above 50 degrees 2 theta. Also, all the rings containing
S atoms and the solvent (DMSO) were found disordered and were 
modeled between two positions each. Our efforts to collect on 
several crystals showed similar results. Appropriate restraints
(580) were added to keep the bond distances, angles, and 
thermal ellipsoids meaningful. The residual electron densities
suggested possible further disorder. No efforts were made to 
model the latter.
;
_vrf_PLAT094_msd4
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.54 Report
RESPONSE: Crystal quality was poor. No significant reflections
were found above 50 degrees 2 theta. Also, all the rings containing
S atoms and the solvent (DMSO) were found disordered and were 
modeled between two positions each. Our efforts to collect on 
several crystals showed similar results. Appropriate restraints
(580) were added to keep the bond distances, angles, and 
thermal ellipsoids meaningful. The residual electron densities
suggested possible further disorder. No efforts were made to 
model the latter.
;
_vrf_PLAT340_msd4
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01016 Ang.  
RESPONSE: Crystal quality was poor. No significant reflections
were found above 50 degrees 2 theta. Also, all the rings containing
S atoms and the solvent (DMSO) were found disordered and were 
modeled between two positions each. Our efforts to collect on 
several crystals showed similar results. Appropriate restraints
(580) were added to keep the bond distances, angles, and 
thermal ellipsoids meaningful. The residual electron densities
suggested possible further disorder. No efforts were made to 
model the latter.
;
# start Validation Reply Form
_vrf_THETM01_msd4
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystal quality was poor. No significant reflections
were found above 50 degrees 2 theta. Also, all the rings containing
S atoms and the solvent (DMSO) were found disordered and were 
modeled between two positions each. Our efforts to collect on 
several crystals showed similar results. Appropriate restraints
(580) were added to keep the bond distances, angles, and 
thermal ellipsoids meaningful. The residual electron densities
suggested possible further disorder. No efforts were made to 
model the latter.
;
