data_stein1d
_audit_creation_date              2017-10-19
_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 H24 Cl N O4 S2'
_chemical_formula_sum             'C33 H24 Cl N O4 S2'
_chemical_formula_weight          598.10
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C33 H24 Cl N O4 S2'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 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'
 '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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'

_cell_length_a                    8.4756(2)
_cell_length_b                    9.5981(2)
_cell_length_c                    17.4464(4)
_cell_angle_alpha                 78.921(2)
_cell_angle_beta                  83.629(2)
_cell_angle_gamma                 81.536(2)
_cell_volume                      1372.62(6)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     16137
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       29.6200
_cell_measurement_theta_min       3.5040
_exptl_absorpt_coefficient_mu     0.333
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.365
_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             'light yellow'
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.447
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        prism
_exptl_crystal_F_000              620
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 11 3 13 0.1286
 1 12 -6 0.1130
 -1 -13 5 0.1422
 0 1 24 0.0954
 0 -1 -24 0.0954
 -12 -2 -7 0.1729
 -7 -8 -19 0.1075
 -8 0 17 0.1184
 -4 -11 -18 0.0978
 9 -1 -15 0.1653
 -10 -8 -7 0.1256
 -7 -12 -6 0.1124
 1 12 13 0.1590
 8 -2 18 0.1383
 7 -9 -4 0.2056
 -9 1 -18 0.1503
 -2 8 -17 0.1169

_exptl_crystal_size_max           0.426
_exptl_crystal_size_mid           0.289
_exptl_crystal_size_min           0.191
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
 11.0000 3.0000 13.0000 0.0867 -0.9849 0.2327
 1.0000 12.0000 -6.0000 0.9129 0.1776 0.3161
 -1.0000 -13.0000 5.0000 -0.9472 -0.1791 -0.3881
 0.0000 1.0000 24.0000 -0.5779 -0.3024 0.7410
 -0.0000 -1.0000 -24.0000 0.5779 0.3024 -0.7410
 -12.0000 -2.0000 -7.0000 -0.2082 0.9982 0.0097
 -7.0000 -8.0000 -19.0000 -0.1404 0.6790 -0.7217
 -8.0000 0.0000 17.0000 -0.6343 0.3988 0.6939
 -4.0000 -11.0000 -18.0000 -0.2814 0.3879 -0.8963
 9.0000 -1.0000 -15.0000 0.5429 -0.5179 -0.7036
 -10.0000 -8.0000 -7.0000 -0.5280 0.7542 -0.2979
 -7.0000 -12.0000 -6.0000 -0.7299 0.4485 -0.5155
 1.0000 12.0000 13.0000 0.4072 -0.0734 0.8687
 8.0000 -2.0000 18.0000 -0.4190 -0.8906 0.2381
 7.0000 -9.0000 -4.0000 -0.2823 -0.6249 -0.6775
 -9.0000 1.0000 -18.0000 0.3354 0.9538 -0.2562
 -2.0000 8.0000 -17.0000 0.8940 0.4980 -0.1009

_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0280
_diffrn_reflns_av_unetI/netI      0.0268
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_number             31139
_diffrn_reflns_theta_full         27.00
_diffrn_reflns_theta_max          29.66
_diffrn_reflns_theta_min          3.48
_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 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -39.00  62.00   1.00    4.00    --  -10.69  57.00-120.00  101
  2  ω    -83.00  18.00   1.00    4.00    --  -10.69 -61.00 -42.00  101
  3  ω    -87.00  22.00   1.00    4.00    --  -10.69 -77.00 120.00  109
  4  ω    -20.00  30.00   1.00    4.00    --  -10.69 -99.00-120.00   50
  5  ω    -39.00  62.00   1.00    4.00    --  -10.69  57.00  90.00  101
  6  ω    -20.00  30.00   1.00    4.00    --  -10.69 -99.00-180.00   50
  7  ω    -20.00  52.00   1.00    4.00    --   10.77 -99.00-180.00   72
  8  ω    -65.00  43.00   1.00    4.00    --   10.77 -77.00  30.00  108
  9  ω    -20.00  52.00   1.00    4.00    --   10.77 -99.00   0.00   72
 10  ω    -84.00 -59.00   1.00    4.00    --  -10.69 -57.00-120.00   25
;
_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       0.0227311000
_diffrn_orient_matrix_UB_12       0.0608725000
_diffrn_orient_matrix_UB_13       -0.0266157000
_diffrn_orient_matrix_UB_21       -0.0779268000
_diffrn_orient_matrix_UB_22       0.0146907000
_diffrn_orient_matrix_UB_23       -0.0132107000
_diffrn_orient_matrix_UB_31       -0.0249339000
_diffrn_orient_matrix_UB_32       0.0429583000
_diffrn_orient_matrix_UB_33       0.0290847000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Mo) X-ray Source'
_reflns_number_gt                 6051
_reflns_number_total              7034
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_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          0.357
_refine_diff_density_min          -0.300
_refine_diff_density_rms          0.057
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      371
_refine_ls_number_reflns          7034
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0431
_refine_ls_R_factor_gt            0.0343
_refine_ls_restrained_S_all       1.042
_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)+(0.0376P)²+0.6763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0810
_refine_ls_wR_factor_ref          0.0868
_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. 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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C21(H21),
 C22(H22), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_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
 Cl1 Cl 0.02545(4) 0.40812(4) 0.15789(2) 0.02191(9) Uani 1 d . . .
 S1 S 1.27490(4) 0.13374(4) 0.53043(2) 0.02029(9) Uani 1 d . . .
 S2 S 0.37159(4) 0.05337(3) 0.124041(19) 0.01671(8) Uani 1 d . . .
 O1 O 0.90830(14) 0.42205(14) 0.64742(7) 0.0366(3) Uani 1 d . . .
 O2 O 0.31862(12) 0.10372(10) 0.30033(6) 0.0208(2) Uani 1 d . . .
 O3 O 0.24665(14) -0.08266(12) -0.15344(7) 0.0293(3) Uani 1 d . . .
 O4 O 0.02871(13) 0.07130(11) -0.18624(6) 0.0222(2) Uani 1 d . . .
 N1 N 0.37089(14) 0.33222(12) 0.25427(6) 0.0162(2) Uani 1 d . . .
 C1 C 1.29497(17) 0.21678(14) 0.60856(8) 0.0173(3) Uani 1 d . . .
 C2 C 1.44282(18) 0.18082(15) 0.64128(9) 0.0223(3) Uani 1 d . . .
 H2 H 1.5254 0.1185 0.6191 0.027 Uiso 1 calc . . R
 C3 C 1.46824(19) 0.23584(16) 0.70554(9) 0.0251(3) Uani 1 d . . .
 H3 H 1.5684 0.2112 0.7275 0.030 Uiso 1 calc . . R
 C4 C 1.34765(19) 0.32764(16) 0.73861(9) 0.0250(3) Uani 1 d . . .
 H4 H 1.3654 0.3650 0.7831 0.030 Uiso 1 calc . . R
 C5 C 1.20328(18) 0.36346(16) 0.70633(8) 0.0223(3) Uani 1 d . . .
 H5 H 1.1220 0.4265 0.7288 0.027 Uiso 1 calc . . R
 C6 C 1.17313(17) 0.30905(14) 0.64089(8) 0.0180(3) Uani 1 d . . .
 C7 C 1.01175(18) 0.34857(16) 0.61246(8) 0.0214(3) Uani 1 d . . .
 C8 C 0.97531(16) 0.29694(15) 0.54248(8) 0.0173(3) Uani 1 d . . .
 C9 C 0.82350(17) 0.34278(15) 0.51491(8) 0.0194(3) Uani 1 d . . .
 H9 H 0.7496 0.4053 0.5417 0.023 Uiso 1 calc . . R
 C10 C 0.77743(17) 0.30016(15) 0.45010(8) 0.0182(3) Uani 1 d . . .
 C11 C 0.88967(18) 0.20874(16) 0.41152(8) 0.0218(3) Uani 1 d . . .
 H11 H 0.8619 0.1793 0.3664 0.026 Uiso 1 calc . . R
 C12 C 1.03929(18) 0.16051(16) 0.43745(8) 0.0220(3) Uani 1 d . . .
 H12 H 1.1125 0.0975 0.4107 0.026 Uiso 1 calc . . R
 C13 C 1.08335(16) 0.20424(15) 0.50307(8) 0.0177(3) Uani 1 d . . .
 C14 C 0.61137(17) 0.35139(16) 0.42377(8) 0.0201(3) Uani 1 d . . .
 H14A H 0.5958 0.4574 0.4138 0.024 Uiso 1 calc . . R
 H14B H 0.5323 0.3189 0.4673 0.024 Uiso 1 calc . . R
 C15 C 0.57523(17) 0.30085(15) 0.35045(8) 0.0193(3) Uani 1 d . . .
 H15A H 0.6490 0.3374 0.3055 0.023 Uiso 1 calc . . R
 H15B H 0.5925 0.1949 0.3588 0.023 Uiso 1 calc . . R
 C16 C 0.40298(17) 0.35427(15) 0.33216(8) 0.0183(3) Uani 1 d . . .
 H16A H 0.3299 0.3034 0.3726 0.022 Uiso 1 calc . . R
 H16B H 0.3802 0.4576 0.3345 0.022 Uiso 1 calc . . R
 C17 C 0.32642(16) 0.20671(14) 0.24645(8) 0.0163(3) Uani 1 d . . .
 C18 C 0.27920(16) 0.19608(13) 0.16746(8) 0.0153(3) Uani 1 d . . .
 C19 C 0.15663(16) 0.27106(14) 0.12719(8) 0.0162(3) Uani 1 d . . .
 C20 C 0.13545(16) 0.22096(14) 0.05707(8) 0.0153(3) Uani 1 d . . .
 C21 C 0.02843(17) 0.27711(15) -0.00024(8) 0.0194(3) Uani 1 d . . .
 H21 H -0.0472 0.3588 0.0052 0.023 Uiso 1 calc . . R
 C22 C 0.03437(17) 0.21227(14) -0.06461(8) 0.0187(3) Uani 1 d . . .
 H22 H -0.0362 0.2511 -0.1043 0.022 Uiso 1 calc . . R
 C23 C 0.14321(16) 0.08959(14) -0.07233(8) 0.0169(3) Uani 1 d . . .
 C24 C 0.24970(16) 0.03207(14) -0.01615(8) 0.0165(3) Uani 1 d . . .
 H24 H 0.3232 -0.0511 -0.0214 0.020 Uiso 1 calc . . R
 C25 C 0.24624(16) 0.09928(14) 0.04832(8) 0.0152(3) Uani 1 d . . .
 C26 C 0.41366(16) 0.43923(14) 0.18864(8) 0.0159(3) Uani 1 d . . .
 C27 C 0.54645(17) 0.40983(15) 0.13721(8) 0.0189(3) Uani 1 d . . .
 H27 H 0.6066 0.3173 0.1436 0.023 Uiso 1 calc . . R
 C28 C 0.59039(18) 0.51707(16) 0.07634(9) 0.0237(3) Uani 1 d . . .
 H28 H 0.6811 0.4979 0.0410 0.028 Uiso 1 calc . . R
 C29 C 0.50239(18) 0.65199(16) 0.06704(9) 0.0241(3) Uani 1 d . . .
 H29 H 0.5321 0.7247 0.0250 0.029 Uiso 1 calc . . R
 C30 C 0.37125(18) 0.68070(15) 0.11895(9) 0.0218(3) Uani 1 d . . .
 H30 H 0.3115 0.7734 0.1125 0.026 Uiso 1 calc . . R
 C31 C 0.32625(17) 0.57497(14) 0.18042(8) 0.0181(3) Uani 1 d . . .
 H31 H 0.2369 0.5951 0.2164 0.022 Uiso 1 calc . . R
 C32 C 0.14796(17) 0.01590(15) -0.14067(8) 0.0191(3) Uani 1 d . . .
 C33 C 0.0281(2) 0.00569(17) -0.25431(8) 0.0265(3) Uani 1 d . . .
 H33A H 0.1246 0.0227 -0.2894 0.040 Uiso 1 calc . . GR
 H33B H -0.0670 0.0475 -0.2820 0.040 Uiso 1 calc . . GR
 H33C H 0.0262 -0.0976 -0.2376 0.040 Uiso 1 calc . . GR


_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
 Cl1 C19 1.7209(13) . ?
 S1 C1 1.7411(14) . ?
 S1 C13 1.7451(14) . ?
 S2 C18 1.7363(13) . ?
 S2 C25 1.7372(13) . ?
 O1 C7 1.2259(18) . ?
 O2 C17 1.2301(16) . ?
 O3 C32 1.2046(18) . ?
 O4 C32 1.3394(17) . ?
 O4 C33 1.4481(17) . ?
 N1 C16 1.4749(16) . ?
 N1 C17 1.3491(18) . ?
 N1 C26 1.4362(17) . ?
 C1 C2 1.404(2) . ?
 C1 C6 1.401(2) . ?
 C2 C3 1.377(2) . ?
 C3 C4 1.398(2) . ?
 C4 C5 1.374(2) . ?
 C5 C6 1.4052(19) . ?
 C6 C7 1.4786(19) . ?
 C7 C8 1.4808(18) . ?
 C8 C9 1.4035(19) . ?
 C8 C13 1.3994(19) . ?
 C9 C10 1.3860(19) . ?
 C10 C11 1.403(2) . ?
 C10 C14 1.5122(19) . ?
 C11 C12 1.379(2) . ?
 C12 C13 1.3971(19) . ?
 C14 C15 1.5280(18) . ?
 C15 C16 1.5219(19) . ?
 C17 C18 1.5027(18) . ?
 C18 C19 1.3558(19) . ?
 C19 C20 1.4355(18) . ?
 C20 C21 1.4010(19) . ?
 C20 C25 1.4081(18) . ?
 C21 C22 1.3777(19) . ?
 C22 C23 1.4034(19) . ?
 C23 C24 1.3862(19) . ?
 C23 C32 1.4927(18) . ?
 C24 C25 1.3958(18) . ?
 C26 C27 1.390(2) . ?
 C26 C31 1.3908(18) . ?
 C27 C28 1.390(2) . ?
 C28 C29 1.386(2) . ?
 C29 C30 1.383(2) . ?
 C30 C31 1.389(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
 C1 S1 C13 103.54(7) . . ?
 C18 S2 C25 91.68(6) . . ?
 C32 O4 C33 114.90(11) . . ?
 C17 N1 C16 119.63(11) . . ?
 C17 N1 C26 123.12(11) . . ?
 C26 N1 C16 116.52(11) . . ?
 C2 C1 S1 115.49(11) . . ?
 C6 C1 S1 124.26(11) . . ?
 C6 C1 C2 120.20(13) . . ?
 C3 C2 C1 120.01(14) . . ?
 C2 C3 C4 120.45(14) . . ?
 C5 C4 C3 119.54(13) . . ?
 C4 C5 C6 121.52(14) . . ?
 C1 C6 C5 118.28(13) . . ?
 C1 C6 C7 124.08(12) . . ?
 C5 C6 C7 117.60(12) . . ?
 O1 C7 C6 119.99(12) . . ?
 O1 C7 C8 120.35(13) . . ?
 C6 C7 C8 119.65(12) . . ?
 C9 C8 C7 117.94(12) . . ?
 C13 C8 C7 123.54(12) . . ?
 C13 C8 C9 118.52(12) . . ?
 C10 C9 C8 122.42(13) . . ?
 C9 C10 C11 117.42(13) . . ?
 C9 C10 C14 120.06(12) . . ?
 C11 C10 C14 122.52(12) . . ?
 C12 C11 C10 121.69(13) . . ?
 C11 C12 C13 120.05(13) . . ?
 C8 C13 S1 124.67(10) . . ?
 C12 C13 S1 115.44(11) . . ?
 C12 C13 C8 119.89(13) . . ?
 C10 C14 C15 115.53(12) . . ?
 C16 C15 C14 110.37(11) . . ?
 N1 C16 C15 112.41(11) . . ?
 O2 C17 N1 123.84(12) . . ?
 O2 C17 C18 119.03(12) . . ?
 N1 C17 C18 117.10(11) . . ?
 C17 C18 S2 118.14(9) . . ?
 C19 C18 S2 111.64(10) . . ?
 C19 C18 C17 129.54(12) . . ?
 C18 C19 Cl1 124.69(11) . . ?
 C18 C19 C20 114.44(12) . . ?
 C20 C19 Cl1 120.74(10) . . ?
 C21 C20 C19 129.73(12) . . ?
 C21 C20 C25 119.74(12) . . ?
 C25 C20 C19 110.51(11) . . ?
 C22 C21 C20 119.13(12) . . ?
 C21 C22 C23 120.86(13) . . ?
 C22 C23 C32 121.45(12) . . ?
 C24 C23 C22 120.88(12) . . ?
 C24 C23 C32 117.67(12) . . ?
 C23 C24 C25 118.38(12) . . ?
 C20 C25 S2 111.67(10) . . ?
 C24 C25 S2 127.32(10) . . ?
 C24 C25 C20 120.99(12) . . ?
 C27 C26 N1 120.28(12) . . ?
 C27 C26 C31 120.71(13) . . ?
 C31 C26 N1 118.88(12) . . ?
 C28 C27 C26 119.37(13) . . ?
 C29 C28 C27 120.25(14) . . ?
 C30 C29 C28 119.99(13) . . ?
 C29 C30 C31 120.50(13) . . ?
 C30 C31 C26 119.16(13) . . ?
 O3 C32 O4 123.57(13) . . ?
 O3 C32 C23 124.22(13) . . ?
 O4 C32 C23 112.21(12) . . ?


_olex2_date_sample_data_collection 2017-10-18
_olex2_date_sample_submission     2017-10-18
_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 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.939
