data_6
_audit_creation_date               2019-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C28 H27 Cl N2 O4 S2'
_chemical_formula_sum              'C28 H27 Cl N2 O4 S2'
_chemical_formula_weight           555.08
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     8.350(4)
_cell_length_b                     11.844(5)
_cell_length_c                     27.870(13)
_cell_angle_alpha                  90
_cell_angle_beta                   92.594(7)
_cell_angle_gamma                  90
_cell_volume                       2754(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9874
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        26.19
_cell_measurement_theta_min        2.44
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.327
_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              white
_exptl_crystal_density_diffrn      1.339
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1160
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0372
_diffrn_reflns_av_unetI/netI       0.0263
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         36
_diffrn_reflns_limit_l_min         -35
_diffrn_reflns_number              35145
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.593
_diffrn_reflns_theta_min           1.463
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4907
_reflns_number_total               6303
_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 v8.27A (Bruker, 2012)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.27A (Bruker, 2012)'
_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      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           1.287
_refine_diff_density_min           -1.338
_refine_diff_density_rms           0.065
_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       336
_refine_ls_number_reflns           6303
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0828
_refine_ls_R_factor_gt             0.0667
_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)+(0.1067P)²+2.7820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1944
_refine_ls_wR_factor_ref           0.2095
_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.a Riding coordinates:
 N0AA(H0AA)
2.b Secondary CH2 refined with riding coordinates:
 C4BA(H4BA,H4BB), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C8BA(H8BA), C4AA(H4AA), C5AA(H5AA), C7AA(H7AA), C8AA(H8AA), C9AA(H9AA),
 C1BA(H1BA), C21(H21), C22(H22), C23(H23), C27(H27), C29(H29), C31(H31),
 C33(H33), C34(H34), C37(H37)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       direct
_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 0.11580(8) 0.65278(6) 0.38812(3) 0.0475(2) Uani 1 1 d . . . . .
 S2 S -0.20436(9) 0.96495(6) 0.32118(3) 0.0492(2) Uani 1 1 d . . . . .
 N0AA N -0.0205(3) 0.7429(2) 0.40407(9) 0.0449(5) Uani 1 1 d . . . . .
 H0AA H 0.0248 0.8001 0.4180 0.054 Uiso 1 1 d R . . . .
 N0BA N -0.3124(3) 0.91053(19) 0.36304(9) 0.0440(5) Uani 1 1 d . . . . .
 O2BA O 0.1775(3) 0.5936(2) 0.42956(9) 0.0628(6) Uani 1 1 d . . . . .
 C3BA C -0.3116(3) 0.7326(2) 0.41050(9) 0.0383(5) Uani 1 1 d . . . . .
 C4BA C -0.3404(3) 0.7864(2) 0.36178(10) 0.0387(6) Uani 1 1 d . . . . .
 H4BA H -0.2697 0.7521 0.3393 0.046 Uiso 1 1 calc R . . . .
 H4BB H -0.4500 0.7718 0.3504 0.046 Uiso 1 1 calc R . . . .
 O5BA O 0.2214(2) 0.7181(2) 0.36018(9) 0.0588(6) Uani 1 1 d . . . . .
 C6BA C -0.1477(4) 0.4027(3) 0.28936(12) 0.0502(7) Uani 1 1 d . . . . .
 O7BA O -0.0603(3) 0.8987(2) 0.32191(9) 0.0629(6) Uani 1 1 d . . . . .
 C8BA C -0.0280(4) 0.5854(2) 0.30338(11) 0.0479(7) Uani 1 1 d . . . . .
 H8BA H -0.0020 0.6567 0.2922 0.057 Uiso 1 1 calc R . . . .
 C1AA C -0.1573(3) 0.7089(2) 0.42964(10) 0.0409(6) Uani 1 1 d . . . . .
 C2AA C -0.3007(4) 0.9443(3) 0.26436(11) 0.0469(7) Uani 1 1 d . . . . .
 C3AA C -0.4323(4) 0.9786(2) 0.38504(11) 0.0473(7) Uani 1 1 d . . . . .
 C4AA C -0.4045(4) 1.0256(3) 0.24495(13) 0.0541(8) Uani 1 1 d . . . . .
 H4AA H -0.4303 1.0888 0.2628 0.065 Uiso 1 1 calc R . . . .
 C5AA C -0.4423(4) 0.7026(3) 0.43685(11) 0.0491(7) Uani 1 1 d . . . . .
 H5AA H -0.5451 0.7209 0.4251 0.059 Uiso 1 1 calc R . . . .
 O6AA O -0.1953(3) 1.0833(2) 0.33041(10) 0.0697(7) Uani 1 1 d . . . . .
 C7AA C -0.4689(4) 1.0114(3) 0.19878(13) 0.0610(9) Uani 1 1 d . . . . .
 H7AA H -0.5375 1.0664 0.1858 0.073 Uiso 1 1 calc R . . . .
 C8AA C -0.4228(4) 0.6460(3) 0.48017(12) 0.0579(8) Uani 1 1 d . . . . .
 H8AA H -0.5117 0.6257 0.4972 0.070 Uiso 1 1 calc R . . . .
 C9AA C -0.1377(4) 0.6539(3) 0.47344(11) 0.0548(8) Uani 1 1 d . . . . .
 H9AA H -0.0352 0.6396 0.4865 0.066 Uiso 1 1 calc R . . . .
 C1BA C -0.1087(4) 0.5101(3) 0.27365(12) 0.0512(7) Uani 1 1 d . . . . .
 H1BA H -0.1378 0.5314 0.2423 0.061 Uiso 1 1 calc R . . . .
 C21 C -0.1046(4) 0.3732(3) 0.33637(13) 0.0581(8) Uani 1 1 d . . . . .
 H21 H -0.1303 0.3017 0.3475 0.070 Uiso 1 1 calc R . . . .
 C22 C -0.2707(5) 0.6200(3) 0.49789(12) 0.0605(9) Uani 1 1 d . . . . .
 H22 H -0.2570 0.5795 0.5264 0.073 Uiso 1 1 calc R . . . .
 C23 C -0.0237(4) 0.4483(3) 0.36723(13) 0.0557(8) Uani 1 1 d . . . . .
 H23 H 0.0041 0.4277 0.3987 0.067 Uiso 1 1 calc R . . . .
 C24 C -0.3909(5) 1.0387(3) 0.42673(14) 0.0652(9) Uani 1 1 d . . . . .
 C25 C -0.4344(4) 0.9182(4) 0.17132(12) 0.0614(9) Uani 1 1 d . . . . .
 C26 C -0.2352(5) 0.3210(3) 0.25628(14) 0.0646(9) Uani 1 1 d . . . . .
 H26A H -0.3476 0.3385 0.2548 0.097 Uiso 1 1 calc GR . . . .
 H26B H -0.2196 0.2455 0.2681 0.097 Uiso 1 1 calc GR . . . .
 H26C H -0.1944 0.3268 0.2247 0.097 Uiso 1 1 calc GR . . . .
 C27 C -0.5879(4) 0.9800(3) 0.36542(14) 0.0615(9) Uani 1 1 d . . . . .
 H27 H -0.6137 0.9391 0.3377 0.074 Uiso 1 1 calc R . . . .
 C29 C -0.2654(4) 0.8496(3) 0.23778(13) 0.0623(9) Uani 1 1 d . . . . .
 H29 H -0.1962 0.7948 0.2506 0.075 Uiso 1 1 calc R . . . .
 C31 C -0.3338(5) 0.8370(4) 0.19196(14) 0.0720(10) Uani 1 1 d . . . . .
 H31 H -0.3117 0.7723 0.1746 0.086 Uiso 1 1 calc R . . . .
 C32 C -0.2240(7) 1.0331(4) 0.44881(18) 0.0934(15) Uani 1 1 d . . . . .
 H32A H -0.1560 0.9962 0.4262 0.112 Uiso 1 1 calc R . . . .
 H32B H -0.2255 0.9858 0.4772 0.112 Uiso 1 1 calc R . . . .
 C33 C -0.5121(7) 1.1003(4) 0.44734(19) 0.0928(15) Uani 1 1 d . . . . .
 H33 H -0.4882 1.1405 0.4754 0.111 Uiso 1 1 calc R . . . .
 C34 C -0.7050(5) 1.0423(4) 0.38703(19) 0.0821(12) Uani 1 1 d . . . . .
 H34 H -0.8098 1.0426 0.3742 0.099 Uiso 1 1 calc R . . . .
 C35 C -0.4992(6) 0.9049(5) 0.11993(14) 0.0923(15) Uani 1 1 d . . . . .
 H35A H -0.5762 0.8447 0.1182 0.138 Uiso 1 1 calc GR . . . .
 H35B H -0.4127 0.8877 0.0996 0.138 Uiso 1 1 calc GR . . . .
 H35C H -0.5498 0.9740 0.1094 0.138 Uiso 1 1 calc GR . . . .
 C37 C -0.6643(7) 1.1036(4) 0.4277(2) 0.0944(15) Uani 1 1 d . . . . .
 H37 H -0.7412 1.1477 0.4419 0.113 Uiso 1 1 calc R . . . .
 C0AA C 0.0146(3) 0.5544(2) 0.35019(11) 0.0446(6) Uani 1 1 d . . . . .
 Cl1 Cl -0.1413(3) 1.1566(2) 0.46433(17) 0.289(3) 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
 S1 N0AA 1.637(3) . ?
 S1 O2BA 1.427(2) . ?
 S1 O5BA 1.430(2) . ?
 S1 C0AA 1.763(3) . ?
 S2 N0BA 1.639(2) . ?
 S2 O7BA 1.435(3) . ?
 S2 C2AA 1.761(3) . ?
 S2 O6AA 1.426(3) . ?
 N0AA C1AA 1.431(4) . ?
 N0BA C4BA 1.489(3) . ?
 N0BA C3AA 1.444(4) . ?
 C3BA C4BA 1.509(4) . ?
 C3BA C1AA 1.401(4) . ?
 C3BA C5AA 1.389(4) . ?
 C6BA C1BA 1.388(4) . ?
 C6BA C21 1.388(5) . ?
 C6BA C26 1.503(5) . ?
 C8BA C1BA 1.373(5) . ?
 C8BA C0AA 1.386(4) . ?
 C1AA C9AA 1.387(4) . ?
 C2AA C4AA 1.389(4) . ?
 C2AA C29 1.383(5) . ?
 C3AA C24 1.393(5) . ?
 C3AA C27 1.387(5) . ?
 C4AA C7AA 1.382(5) . ?
 C5AA C8AA 1.384(4) . ?
 C7AA C25 1.381(6) . ?
 C8AA C22 1.376(5) . ?
 C9AA C22 1.389(5) . ?
 C21 C23 1.391(5) . ?
 C23 C0AA 1.386(4) . ?
 C24 C32 1.499(6) . ?
 C24 C33 1.392(6) . ?
 C25 C31 1.384(6) . ?
 C25 C35 1.516(5) . ?
 C27 C34 1.384(5) . ?
 C29 C31 1.383(5) . ?
 C32 Cl1 1.666(5) . ?
 C33 C37 1.361(7) . ?
 C34 C37 1.376(7) . ?

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
 N0AA S1 C0AA 105.86(13) . . ?
 O2BA S1 N0AA 109.28(15) . . ?
 O2BA S1 O5BA 119.84(14) . . ?
 O2BA S1 C0AA 107.85(15) . . ?
 O5BA S1 N0AA 104.41(14) . . ?
 O5BA S1 C0AA 108.77(15) . . ?
 N0BA S2 C2AA 109.99(13) . . ?
 O7BA S2 N0BA 105.24(13) . . ?
 O7BA S2 C2AA 106.57(16) . . ?
 O6AA S2 N0BA 106.53(15) . . ?
 O6AA S2 O7BA 119.79(17) . . ?
 O6AA S2 C2AA 108.49(15) . . ?
 C1AA N0AA S1 122.18(19) . . ?
 C4BA N0BA S2 117.56(19) . . ?
 C3AA N0BA S2 119.82(19) . . ?
 C3AA N0BA C4BA 116.7(2) . . ?
 C1AA C3BA C4BA 122.2(2) . . ?
 C5AA C3BA C4BA 119.1(3) . . ?
 C5AA C3BA C1AA 118.6(3) . . ?
 N0BA C4BA C3BA 112.2(2) . . ?
 C1BA C6BA C26 120.7(3) . . ?
 C21 C6BA C1BA 118.3(3) . . ?
 C21 C6BA C26 121.0(3) . . ?
 C1BA C8BA C0AA 119.6(3) . . ?
 C3BA C1AA N0AA 119.7(2) . . ?
 C9AA C1AA N0AA 120.4(3) . . ?
 C9AA C1AA C3BA 119.9(3) . . ?
 C4AA C2AA S2 120.4(3) . . ?
 C29 C2AA S2 119.7(2) . . ?
 C29 C2AA C4AA 119.8(3) . . ?
 C24 C3AA N0BA 119.3(3) . . ?
 C27 C3AA N0BA 119.7(3) . . ?
 C27 C3AA C24 121.0(3) . . ?
 C7AA C4AA C2AA 119.2(3) . . ?
 C8AA C5AA C3BA 121.4(3) . . ?
 C25 C7AA C4AA 122.1(3) . . ?
 C22 C8AA C5AA 119.5(3) . . ?
 C1AA C9AA C22 120.2(3) . . ?
 C8BA C1BA C6BA 121.4(3) . . ?
 C6BA C21 C23 121.4(3) . . ?
 C8AA C22 C9AA 120.3(3) . . ?
 C0AA C23 C21 118.8(3) . . ?
 C3AA C24 C32 120.7(4) . . ?
 C33 C24 C3AA 117.0(4) . . ?
 C33 C24 C32 122.2(4) . . ?
 C7AA C25 C31 117.6(3) . . ?
 C7AA C25 C35 122.1(4) . . ?
 C31 C25 C35 120.3(4) . . ?
 C34 C27 C3AA 120.2(4) . . ?
 C2AA C29 C31 119.6(3) . . ?
 C29 C31 C25 121.7(4) . . ?
 C24 C32 Cl1 115.8(4) . . ?
 C37 C33 C24 122.1(4) . . ?
 C37 C34 C27 119.1(4) . . ?
 C33 C37 C34 120.5(4) . . ?
 C8BA C0AA S1 119.0(2) . . ?
 C23 C0AA S1 120.4(3) . . ?
 C23 C0AA C8BA 120.6(3) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
