data_stein1f
_audit_creation_date              2017-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C33 H23 N O4 S2'
_chemical_formula_sum             'C33 H23 N O4 S2'
_chemical_formula_weight          561.64
_chemical_absolute_configuration  ad
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C33 H23 N O2 S2'
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'

_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            33
_space_group_name_H-M_alt         'P n a 21'
_space_group_name_Hall            'P 2c -2n'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, z+1/2'
 3 '-x+1/2, y+1/2, z+1/2'
 4 'x+1/2, -y+1/2, z'

_cell_length_a                    15.1873(2)
_cell_length_b                    8.41771(12)
_cell_length_c                    39.3945(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      5036.27(14)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     10613
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       70.4080
_cell_measurement_theta_min       4.4450
_exptl_absorpt_coefficient_mu     2.273
_exptl_absorpt_correction_T_max   0.952
_exptl_absorpt_correction_T_min   0.687
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             yellow
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.481
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        plate
_exptl_crystal_F_000              2336
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 5 -1 0.1506
 10 -1 3 0.0297
 -10 -1 -3 0.0497
 0 0 26 0.0114
 0 0 -26 0.0114

_exptl_crystal_size_max           0.393
_exptl_crystal_size_mid           0.134
_exptl_crystal_size_min           0.023
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 1.0000 5.0000 -0.9988 0.1366 0.4013 0.8184
 10.0000 -1.0000 2.9979 -0.3070 -0.9023 0.4094
 -10.0000 -1.0000 -2.9984 0.2609 0.7054 -0.7145
 -0.0000 0.0000 25.9983 -0.9942 0.2119 0.0115
 0.0000 -0.0000 -25.9983 0.9942 -0.2119 -0.0115

_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0320
_diffrn_reflns_av_unetI/netI      0.0331
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        47
_diffrn_reflns_limit_l_min        -44
_diffrn_reflns_number             24616
_diffrn_reflns_theta_full         70.59
_diffrn_reflns_theta_max          70.59
_diffrn_reflns_theta_min          4.49
_diffrn_ambient_temperature       100.15
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.3756
_diffrn_detector_type             Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -122.00  -1.00   1.00    8.00    --  -42.46 -19.00   0.00  121
  2  ω      1.00  83.00   1.00    8.00    --   42.46 -99.00 -60.00   82
  3  ω     72.00 176.00   1.00   32.00    --  100.00  30.00 -60.00  104
  4  ω     27.00 121.00   1.00   32.00    --  100.00-125.00-150.00   94
  5  ω     24.00 128.00   1.00   32.00    --  100.00 -30.00 120.00  104
  6  ω     28.00 129.00   1.00   32.00    --  100.00 -61.00   0.00  101
  7  ω   -115.00 -14.00   1.00    8.00    --  -42.46 -57.00 -60.00  101
  8  ω   -116.00 -17.00   1.00    8.00    --  -42.46 -44.00-178.00   99
  9  ω     71.00 115.00   1.00   32.00    --  100.00  61.00 120.00   44
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.0169303000
_diffrn_orient_matrix_UB_12       0.0230565000
_diffrn_orient_matrix_UB_13       -0.0382424000
_diffrn_orient_matrix_UB_21       -0.0828287000
_diffrn_orient_matrix_UB_22       0.0984611000
_diffrn_orient_matrix_UB_23       0.0081504000
_diffrn_orient_matrix_UB_31       0.0560644000
_diffrn_orient_matrix_UB_32       0.1525569000
_diffrn_orient_matrix_UB_33       0.0004431000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_reflns_number_gt                 7887
_reflns_number_total              8269
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction         'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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     'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max          0.435
_refine_diff_density_min          -0.340
_refine_diff_density_rms          0.062
_refine_ls_abs_structure_details  'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.00(18)
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.151
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      724
_refine_ls_number_reflns          8269
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0443
_refine_ls_R_factor_gt            0.0417
_refine_ls_restrained_S_all       1.151
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+6.0090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1058
_refine_ls_wR_factor_ref          0.1073
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.456(16)
 0.544(16)
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 Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C18A(H18C,H18D), C19A(H19C,
 H19D), C20A(H20C,H20D)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22),
 C23(H23), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C5A(H5A), C7A(H7A),
  C8A(H8A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C22A(H22A),
 C23A(H23A), C25A(H25A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
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_calc_flag
  _atom_site_disorder_assembly
  _atom_site_disorder_group
  _atom_site_refinement_flags_posn
 S1 S 0.54257(6) 0.22484(10) 0.35180(2) 0.0207(2) Uani 1 d . . .
 S2 S 0.67719(7) 0.11230(11) 0.63015(2) 0.0273(2) Uani 1 d . . .
 O1 O 0.63239(16) 0.4205(3) 0.40498(7) 0.0240(6) Uani 1 d . . .
 O2 O 0.23932(18) -0.1054(4) 0.26505(8) 0.0378(7) Uani 1 d . . .
 O3 O 0.38156(17) -0.0927(3) 0.25178(7) 0.0292(6) Uani 1 d . . .
 O4 O 0.5862(3) -0.1670(4) 0.54133(8) 0.0580(11) Uani 1 d . . .
 N1 N 0.5077(2) 0.5048(3) 0.43219(8) 0.0202(6) Uani 1 d . . .
 C1 C 0.4953(2) 0.3321(4) 0.38422(9) 0.0195(7) Uani 1 d . . .
 C2 C 0.4053(2) 0.3260(4) 0.38613(9) 0.0183(7) Uani 1 d . . .
 C3 C 0.3704(3) 0.2303(4) 0.35850(9) 0.0183(8) Uani 1 d . . .
 C4 C 0.4380(2) 0.1687(4) 0.33793(9) 0.0192(7) Uani 1 d . . .
 C5 C 0.4223(2) 0.0731(4) 0.30967(9) 0.0193(7) Uani 1 d . . .
 H5 H 0.4695 0.0322 0.2965 0.023 Uiso 1 calc . . R
 C6 C 0.3357(2) 0.0397(4) 0.30148(9) 0.0199(7) Uani 1 d . . .
 C7 C 0.2665(2) 0.0975(4) 0.32147(9) 0.0205(8) Uani 1 d . . .
 H7 H 0.2074 0.0713 0.3158 0.025 Uiso 1 calc . . R
 C8 C 0.2831(2) 0.1914(4) 0.34924(10) 0.0212(8) Uani 1 d . . .
 H8 H 0.2353 0.2307 0.3624 0.025 Uiso 1 calc . . R
 C9 C 0.5515(2) 0.4200(4) 0.40730(9) 0.0194(7) Uani 1 d . . .
 C10 C 0.4152(2) 0.5017(4) 0.43582(9) 0.0202(8) Uani 1 d . . .
 C11 C 0.3621(2) 0.4094(4) 0.41371(9) 0.0195(7) Uani 1 d . . .
 C12 C 0.2710(2) 0.4032(4) 0.42008(10) 0.0226(8) Uani 1 d . . .
 H12 H 0.2349 0.3384 0.4061 0.027 Uiso 1 calc . . R
 C13 C 0.2323(3) 0.4884(5) 0.44607(10) 0.0252(8) Uani 1 d . . .
 H13 H 0.1705 0.4832 0.4497 0.030 Uiso 1 calc . . R
 C14 C 0.2848(3) 0.5814(5) 0.46679(10) 0.0257(9) Uani 1 d . . .
 H14 H 0.2586 0.6415 0.4845 0.031 Uiso 1 calc . . R
 C15 C 0.3745(3) 0.5880(4) 0.46204(9) 0.0228(8) Uani 1 d . . .
 H15 H 0.4093 0.6518 0.4767 0.027 Uiso 1 calc . . R
 C16 C 0.3122(2) -0.0599(4) 0.27149(9) 0.0204(8) Uani 1 d . . .
 C17 C 0.3642(3) -0.1964(5) 0.22322(10) 0.0317(9) Uani 1 d . . .
 H17A H 0.3141 -0.1552 0.2103 0.047 Uiso 1 calc . . GR
 H17B H 0.3504 -0.3033 0.2315 0.047 Uiso 1 calc . . GR
 H17C H 0.4163 -0.2008 0.2086 0.047 Uiso 1 calc . . GR
 C18 C 0.5621(3) 0.6018(4) 0.45509(10) 0.0240(8) Uani 1 d . . .
 H18A H 0.5326 0.7052 0.4588 0.029 Uiso 1 calc . . R
 H18B H 0.6194 0.6231 0.4440 0.029 Uiso 1 calc . . R
 C19 C 0.5787(3) 0.5241(5) 0.48923(10) 0.0262(8) Uani 1 d . . .
 H19A H 0.5214 0.4940 0.4993 0.031 Uiso 1 calc . . R
 H19B H 0.6065 0.6030 0.5045 0.031 Uiso 1 calc . . R
 C20 C 0.6370(3) 0.3778(5) 0.48778(10) 0.0260(8) Uani 1 d . . .
 H20A H 0.6953 0.4076 0.4786 0.031 Uiso 1 calc . . R
 H20B H 0.6104 0.2989 0.4722 0.031 Uiso 1 calc . . R
 C21 C 0.6670(3) 0.1736(5) 0.58799(10) 0.0260(8) Uani 1 d . . .
 C22 C 0.6914(3) 0.3303(4) 0.58181(11) 0.0266(9) Uani 1 d . . .
 H22 H 0.7143 0.3938 0.5997 0.032 Uiso 1 calc . . R
 C23 C 0.6821(3) 0.3934(5) 0.54965(10) 0.0288(9) Uani 1 d . . .
 H23 H 0.6988 0.5006 0.5457 0.035 Uiso 1 calc . . R
 C24 C 0.6488(3) 0.3028(5) 0.52269(10) 0.0249(8) Uani 1 d . . .
 C25 C 0.6270(3) 0.1469(5) 0.52893(10) 0.0251(8) Uani 1 d . . .
 H25 H 0.6058 0.0832 0.5108 0.030 Uiso 1 calc . . R
 C26 C 0.6354(3) 0.0789(5) 0.56144(10) 0.0253(8) Uani 1 d . . .
 C27 C 0.6107(3) -0.0891(5) 0.56580(11) 0.0329(10) Uani 1 d . . .
 C28 C 0.6149(3) -0.1638(5) 0.59995(11) 0.0275(9) Uani 1 d . . .
 C29 C 0.5895(3) -0.3215(5) 0.60257(11) 0.0316(9) Uani 1 d . . .
 H29 H 0.5697 -0.3758 0.5829 0.038 Uiso 1 calc . . R
 C30 C 0.5924(3) -0.4019(5) 0.63333(12) 0.0345(9) Uani 1 d . . .
 H30 H 0.5739 -0.5095 0.6347 0.041 Uiso 1 calc . . R
 C31 C 0.6225(3) -0.3234(5) 0.66205(12) 0.0344(10) Uani 1 d . . .
 H31 H 0.6256 -0.3782 0.6831 0.041 Uiso 1 calc . . R
 C32 C 0.6478(3) -0.1675(5) 0.66028(11) 0.0330(10) Uani 1 d . . .
 H32 H 0.6677 -0.1143 0.6801 0.040 Uiso 1 calc . . R
 C33 C 0.6444(3) -0.0858(4) 0.62921(11) 0.0280(8) Uani 1 d . . .
 S1A S 0.20757(6) 0.75792(10) 0.36705(2) 0.0212(2) Uani 1 d . . .
 S2A S 0.07288(7) 0.81788(11) 0.08697(2) 0.0276(2) Uani 1 d . . .
 O1A O 0.11902(17) 0.5659(3) 0.31308(7) 0.0244(6) Uani 1 d . . .
 O2A O 0.51014(19) 1.0753(4) 0.45614(8) 0.0369(7) Uani 1 d . . .
 O3A O 0.36735(18) 1.0666(3) 0.46875(7) 0.0317(7) Uani 1 d . . .
 O4A O 0.1394(2) 1.1207(3) 0.17562(7) 0.0398(8) Uani 1 d . . .
 N1A N 0.2446(2) 0.4732(4) 0.28775(8) 0.0207(6) Uani 1 d . . .
 C1A C 0.2554(2) 0.6508(4) 0.33473(9) 0.0187(7) Uani 1 d . . .
 C2A C 0.3458(2) 0.6580(4) 0.33323(9) 0.0182(7) Uani 1 d . . .
 C3A C 0.3808(3) 0.7522(4) 0.36119(9) 0.0177(8) Uani 1 d . . .
 C4A C 0.3111(2) 0.8132(4) 0.38133(9) 0.0198(7) Uani 1 d . . .
 C5A C 0.3267(2) 0.9070(4) 0.40999(9) 0.0205(7) Uani 1 d . . .
 H5A H 0.2794 0.9478 0.4232 0.025 Uiso 1 calc . . R
 C6A C 0.4133(2) 0.9386(4) 0.41855(9) 0.0193(7) Uani 1 d . . .
 C7A C 0.4827(2) 0.8812(4) 0.39877(9) 0.0211(8) Uani 1 d . . .
 H7A H 0.5416 0.9067 0.4048 0.025 Uiso 1 calc . . R
 C8A C 0.4671(2) 0.7877(4) 0.37052(10) 0.0200(8) Uani 1 d . . .
 H8A H 0.5150 0.7479 0.3575 0.024 Uiso 1 calc . . R
 C9A C 0.1993(2) 0.5634(4) 0.31145(9) 0.0190(7) Uani 1 d . . .
 C10A C 0.3368(2) 0.4787(4) 0.28407(9) 0.0207(8) Uani 1 d . . .
 C11A C 0.3893(2) 0.5741(4) 0.30561(9) 0.0190(7) Uani 1 d . . .
 C12A C 0.4799(2) 0.5873(4) 0.29860(10) 0.0237(8) Uani 1 d . . .
 H12A H 0.5152 0.6562 0.3120 0.028 Uiso 1 calc . . R
 C13A C 0.5187(3) 0.5014(5) 0.27250(10) 0.0268(8) Uani 1 d . . .
 H13A H 0.5800 0.5112 0.2682 0.032 Uiso 1 calc . . R
 C14A C 0.4677(3) 0.4016(5) 0.25270(10) 0.0256(8) Uani 1 d . . .
 H14A H 0.4944 0.3406 0.2352 0.031 Uiso 1 calc . . R
 C15A C 0.3779(3) 0.3902(4) 0.25821(10) 0.0247(8) Uani 1 d . . .
 H15A H 0.3435 0.3217 0.2444 0.030 Uiso 1 calc . . R
 C16A C 0.4366(2) 1.0338(4) 0.44914(10) 0.0221(8) Uani 1 d . . .
 C17A C 0.3869(3) 1.1614(5) 0.49862(11) 0.0350(10) Uani 1 d . . .
 H17D H 0.4155 1.2606 0.4917 0.052 Uiso 1 calc . . GR
 H17E H 0.4263 1.1018 0.5137 0.052 Uiso 1 calc . . GR
 H17F H 0.3320 1.1857 0.5107 0.052 Uiso 1 calc . . GR
 C18A C 0.1908(3) 0.3693(4) 0.26558(10) 0.0236(8) Uani 1 d . . .
 H18C H 0.1337 0.3484 0.2768 0.028 Uiso 1 calc . . R
 H18D H 0.2214 0.2662 0.2628 0.028 Uiso 1 calc . . R
 C19A C 0.1737(3) 0.4403(4) 0.23069(10) 0.0246(8) Uani 1 d . . .
 H19C H 0.1525 0.3554 0.2153 0.030 Uiso 1 calc . . R
 H19D H 0.2299 0.4810 0.2214 0.030 Uiso 1 calc . . R
 C20A C 0.1061(3) 0.5754(5) 0.23115(10) 0.0265(8) Uani 1 d . . .
 H20C H 0.0490 0.5345 0.2395 0.032 Uiso 1 calc . . R
 H20D H 0.1262 0.6596 0.2469 0.032 Uiso 1 calc . . R
 C21A C 0.0792(3) 0.7630(4) 0.12969(10) 0.0235(8) Uani 1 d . . .
 C22A C 0.0572(2) 0.6062(4) 0.13659(10) 0.0258(8) Uani 1 d . . .
 H22A H 0.0372 0.5390 0.1188 0.031 Uiso 1 calc . . R
 C23A C 0.0642(3) 0.5476(5) 0.16931(10) 0.0255(8) Uani 1 d . . .
 H23A H 0.0488 0.4403 0.1738 0.031 Uiso 1 calc . . R
 C24A C 0.0941(3) 0.6454(4) 0.19597(10) 0.0228(8) Uani 1 d . . .
 C25A C 0.1115(3) 0.8019(5) 0.18907(10) 0.0234(8) Uani 1 d . . .
 H25A H 0.1289 0.8698 0.2071 0.028 Uiso 1 calc . . R
 C26A C 0.1045(2) 0.8651(4) 0.15612(10) 0.0213(8) Uani 1 d . . .
 C27A C 0.1248(3) 1.0342(4) 0.15119(10) 0.0275(9) Uani 1 d . . .
 C28A C 0.1300(3) 1.1006(5) 0.11618(10) 0.0257(8) Uani 1 d . . .
 C29A C 0.1539(3) 1.2590(5) 0.11239(11) 0.0290(9) Uani 1 d . . .
 H29A H 0.1682 1.3195 0.1320 0.035 Uiso 1 calc . . R
 C30A C 0.1576(3) 1.3308(5) 0.08105(11) 0.0321(9) Uani 1 d . . .
 H30A H 0.1714 1.4406 0.0792 0.039 Uiso 1 calc . . R
 C31A C 0.1410(3) 1.2414(5) 0.05222(11) 0.0308(9) Uani 1 d . . .
 H31A H 0.1446 1.2894 0.0304 0.037 Uiso 1 calc . . R
 C32A C 0.1194(3) 1.0836(5) 0.05506(10) 0.0308(9) Uani 1 d . . .
 H32A H 0.1099 1.0220 0.0352 0.037 Uiso 1 calc . . R
 C33A C 0.1115(2) 1.0134(4) 0.08693(10) 0.0242(8) Uani 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 C1 1.721(4) . ?
 S1 C4 1.745(4) . ?
 S2 C21 1.746(4) . ?
 S2 C33 1.741(4) . ?
 O1 C9 1.232(4) . ?
 O2 C16 1.198(5) . ?
 O3 C16 1.338(5) . ?
 O3 C17 1.448(5) . ?
 O4 C27 1.224(5) . ?
 N1 C9 1.383(5) . ?
 N1 C10 1.411(5) . ?
 N1 C18 1.472(5) . ?
 C1 C2 1.371(5) . ?
 C1 C9 1.449(5) . ?
 C2 C3 1.455(5) . ?
 C2 C11 1.451(5) . ?
 C3 C4 1.407(5) . ?
 C3 C8 1.414(5) . ?
 C4 C5 1.394(5) . ?
 C5 C6 1.384(5) . ?
 C6 C7 1.401(5) . ?
 C6 C16 1.492(5) . ?
 C7 C8 1.373(5) . ?
 C10 C11 1.419(5) . ?
 C10 C15 1.407(5) . ?
 C11 C12 1.407(5) . ?
 C12 C13 1.381(5) . ?
 C13 C14 1.384(6) . ?
 C14 C15 1.375(5) . ?
 C18 C19 1.517(5) . ?
 C19 C20 1.517(5) . ?
 C20 C24 1.524(5) . ?
 C21 C22 1.391(5) . ?
 C21 C26 1.400(5) . ?
 C22 C23 1.381(6) . ?
 C23 C24 1.402(6) . ?
 C24 C25 1.376(6) . ?
 C25 C26 1.408(5) . ?
 C26 C27 1.473(6) . ?
 C27 C28 1.486(6) . ?
 C28 C29 1.386(6) . ?
 C28 C33 1.400(6) . ?
 C29 C30 1.389(6) . ?
 C30 C31 1.388(7) . ?
 C31 C32 1.369(6) . ?
 C32 C33 1.405(6) . ?
 S1A C1A 1.721(4) . ?
 S1A C4A 1.734(4) . ?
 S2A C21A 1.748(4) . ?
 S2A C33A 1.747(4) . ?
 O1A C9A 1.221(4) . ?
 O2A C16A 1.202(5) . ?
 O3A C16A 1.334(5) . ?
 O3A C17A 1.452(5) . ?
 O4A C27A 1.226(5) . ?
 N1A C9A 1.387(5) . ?
 N1A C10A 1.408(5) . ?
 N1A C18A 1.482(5) . ?
 C1A C2A 1.375(5) . ?
 C1A C9A 1.452(5) . ?
 C2A C3A 1.458(5) . ?
 C2A C11A 1.456(5) . ?
 C3A C4A 1.419(5) . ?
 C3A C8A 1.394(5) . ?
 C4A C5A 1.398(5) . ?
 C5A C6A 1.382(5) . ?
 C6A C7A 1.398(5) . ?
 C6A C16A 1.491(5) . ?
 C7A C8A 1.383(5) . ?
 C10A C11A 1.415(5) . ?
 C10A C15A 1.407(5) . ?
 C11A C12A 1.408(5) . ?
 C12A C13A 1.388(5) . ?
 C13A C14A 1.384(6) . ?
 C14A C15A 1.385(5) . ?
 C18A C19A 1.521(5) . ?
 C19A C20A 1.533(5) . ?
 C20A C24A 1.517(5) . ?
 C21A C22A 1.388(5) . ?
 C21A C26A 1.403(5) . ?
 C22A C23A 1.385(6) . ?
 C23A C24A 1.409(5) . ?
 C24A C25A 1.371(5) . ?
 C25A C26A 1.407(5) . ?
 C26A C27A 1.470(5) . ?
 C27A C28A 1.491(6) . ?
 C28A C29A 1.390(6) . ?
 C28A C33A 1.395(5) . ?
 C29A C30A 1.376(6) . ?
 C30A C31A 1.386(6) . ?
 C31A C32A 1.372(6) . ?
 C32A C33A 1.393(6) . ?

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 S1 C4 89.74(17) . . ?
 C33 S2 C21 103.7(2) . . ?
 C16 O3 C17 115.6(3) . . ?
 C9 N1 C10 122.7(3) . . ?
 C9 N1 C18 116.8(3) . . ?
 C10 N1 C18 120.5(3) . . ?
 C2 C1 S1 115.9(3) . . ?
 C2 C1 C9 124.9(3) . . ?
 C9 C1 S1 119.2(3) . . ?
 C1 C2 C3 110.1(3) . . ?
 C1 C2 C11 118.3(3) . . ?
 C11 C2 C3 131.6(3) . . ?
 C4 C3 C2 111.7(3) . . ?
 C4 C3 C8 116.8(3) . . ?
 C8 C3 C2 131.6(3) . . ?
 C3 C4 S1 112.6(3) . . ?
 C5 C4 S1 124.2(3) . . ?
 C5 C4 C3 123.2(3) . . ?
 C6 C5 C4 117.8(3) . . ?
 C5 C6 C7 120.8(3) . . ?
 C5 C6 C16 121.7(3) . . ?
 C7 C6 C16 117.4(3) . . ?
 C8 C7 C6 120.7(3) . . ?
 C7 C8 C3 120.7(3) . . ?
 O1 C9 N1 122.0(3) . . ?
 O1 C9 C1 122.8(3) . . ?
 N1 C9 C1 115.1(3) . . ?
 N1 C10 C11 120.9(3) . . ?
 C15 C10 N1 120.2(3) . . ?
 C15 C10 C11 118.9(3) . . ?
 C10 C11 C2 117.8(3) . . ?
 C12 C11 C2 124.1(3) . . ?
 C12 C11 C10 118.1(3) . . ?
 C13 C12 C11 122.1(4) . . ?
 C12 C13 C14 119.1(4) . . ?
 C15 C14 C13 120.9(4) . . ?
 C14 C15 C10 121.0(4) . . ?
 O2 C16 O3 122.6(4) . . ?
 O2 C16 C6 124.6(4) . . ?
 O3 C16 C6 112.8(3) . . ?
 N1 C18 C19 113.4(3) . . ?
 C18 C19 C20 114.4(3) . . ?
 C19 C20 C24 111.8(3) . . ?
 C22 C21 S2 115.0(3) . . ?
 C22 C21 C26 120.0(4) . . ?
 C26 C21 S2 124.9(3) . . ?
 C23 C22 C21 119.9(4) . . ?
 C22 C23 C24 121.5(4) . . ?
 C23 C24 C20 120.1(4) . . ?
 C25 C24 C20 121.9(4) . . ?
 C25 C24 C23 118.0(4) . . ?
 C24 C25 C26 121.9(4) . . ?
 C21 C26 C25 118.6(4) . . ?
 C21 C26 C27 123.1(4) . . ?
 C25 C26 C27 118.3(4) . . ?
 O4 C27 C26 120.0(4) . . ?
 O4 C27 C28 120.0(4) . . ?
 C26 C27 C28 120.1(4) . . ?
 C29 C28 C27 117.4(4) . . ?
 C29 C28 C33 118.5(4) . . ?
 C33 C28 C27 124.1(4) . . ?
 C28 C29 C30 121.5(4) . . ?
 C31 C30 C29 119.3(4) . . ?
 C32 C31 C30 120.5(4) . . ?
 C31 C32 C33 120.2(4) . . ?
 C28 C33 S2 123.9(3) . . ?
 C28 C33 C32 120.0(4) . . ?
 C32 C33 S2 116.1(3) . . ?
 C1A S1A C4A 89.86(18) . . ?
 C33A S2A C21A 103.36(19) . . ?
 C16A O3A C17A 114.9(3) . . ?
 C9A N1A C10A 123.0(3) . . ?
 C9A N1A C18A 116.5(3) . . ?
 C10A N1A C18A 120.5(3) . . ?
 C2A C1A S1A 115.5(3) . . ?
 C2A C1A C9A 125.5(3) . . ?
 C9A C1A S1A 119.0(3) . . ?
 C1A C2A C3A 110.8(3) . . ?
 C1A C2A C11A 117.6(3) . . ?
 C11A C2A C3A 131.5(3) . . ?
 C4A C3A C2A 110.3(3) . . ?
 C8A C3A C2A 131.2(4) . . ?
 C8A C3A C4A 118.4(3) . . ?
 C3A C4A S1A 113.4(3) . . ?
 C5A C4A S1A 124.6(3) . . ?
 C5A C4A C3A 122.0(3) . . ?
 C6A C5A C4A 117.8(3) . . ?
 C5A C6A C7A 121.0(3) . . ?
 C5A C6A C16A 121.8(3) . . ?
 C7A C6A C16A 117.2(3) . . ?
 C8A C7A C6A 121.0(3) . . ?
 C7A C8A C3A 119.7(3) . . ?
 O1A C9A N1A 122.7(3) . . ?
 O1A C9A C1A 123.0(3) . . ?
 N1A C9A C1A 114.3(3) . . ?
 N1A C10A C11A 121.1(3) . . ?
 C15A C10A N1A 119.8(3) . . ?
 C15A C10A C11A 119.0(3) . . ?
 C10A C11A C2A 117.9(3) . . ?
 C12A C11A C2A 123.5(3) . . ?
 C12A C11A C10A 118.6(3) . . ?
 C13A C12A C11A 121.3(4) . . ?
 C14A C13A C12A 119.7(4) . . ?
 C13A C14A C15A 120.4(4) . . ?
 C14A C15A C10A 120.9(4) . . ?
 O2A C16A O3A 122.7(4) . . ?
 O2A C16A C6A 124.3(4) . . ?
 O3A C16A C6A 113.0(3) . . ?
 N1A C18A C19A 113.3(3) . . ?
 C18A C19A C20A 113.3(3) . . ?
 C24A C20A C19A 111.0(3) . . ?
 C22A C21A S2A 115.2(3) . . ?
 C22A C21A C26A 120.2(4) . . ?
 C26A C21A S2A 124.6(3) . . ?
 C23A C22A C21A 120.2(4) . . ?
 C22A C23A C24A 120.7(3) . . ?
 C23A C24A C20A 119.5(3) . . ?
 C25A C24A C20A 122.1(3) . . ?
 C25A C24A C23A 118.4(4) . . ?
 C24A C25A C26A 122.1(4) . . ?
 C21A C26A C25A 118.3(3) . . ?
 C21A C26A C27A 123.5(3) . . ?
 C25A C26A C27A 118.2(3) . . ?
 O4A C27A C26A 120.6(4) . . ?
 O4A C27A C28A 119.6(3) . . ?
 C26A C27A C28A 119.8(3) . . ?
 C29A C28A C27A 118.2(4) . . ?
 C29A C28A C33A 118.0(4) . . ?
 C33A C28A C27A 123.8(3) . . ?
 C30A C29A C28A 121.9(4) . . ?
 C29A C30A C31A 119.3(4) . . ?
 C32A C31A C30A 120.2(4) . . ?
 C31A C32A C33A 120.3(4) . . ?
 C28A C33A S2A 124.3(3) . . ?
 C32A C33A S2A 115.4(3) . . ?
 C32A C33A C28A 120.2(3) . . ?


_olex2_date_sample_data_collection 2017-12-14
_olex2_date_sample_submission     2017-12-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.649
_oxdiff_exptl_absorpt_empirical_full_min 0.630
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.456(16)
 2 0.544(16)

