data_d070217_1_1
_audit_creation_date              2017-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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          'C32 H24 N2 S2'
_chemical_formula_sum             'C32 H24 N2 S2'
_chemical_formula_weight          500.65
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C32 H24 N2 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'
 '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            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                    17.0388(4)
_cell_length_b                    14.5749(3)
_cell_length_c                    10.1354(3)
_cell_angle_alpha                 90
_cell_angle_beta                  104.983(3)
_cell_angle_gamma                 90
_cell_volume                      2431.44(11)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     20551
_cell_measurement_temperature     100.0(1)
_cell_measurement_theta_max       78.4760
_cell_measurement_theta_min       9.5250
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     2.168
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.796
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details    ?
_exptl_crystal_colour             'clear yellow'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.368
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              1048
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 9 0 0.0174
 10 4 -1 0.0198
 -2 -3 6 0.0839
 7 0 4 0.0529
 -2 4 6 0.0882
 -4 -2 -5 0.0792
 10 -2 0 0.0117
 -10 2 0 0.0100
 2 8 -4 0.0539
 0 -9 0 0.0174

_exptl_crystal_size_max           0.199
_exptl_crystal_size_mid           0.041
_exptl_crystal_size_min           0.022
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
 -0.0035 9.0012 0.0017 -0.1807 0.8635 0.3558
 9.9990 4.0069 -0.9996 0.7970 0.6025 0.0738
 -1.9983 -3.0007 5.9993 0.1254 -0.6235 0.7289
 7.0009 0.0053 3.9995 0.8091 -0.0834 0.6141
 -2.0010 4.0002 6.0006 -0.0151 0.0481 1.0056
 -4.0001 -2.0037 -5.0000 -0.5348 -0.0076 -0.8187
 10.0014 -1.9937 -0.0008 0.9590 -0.0235 -0.0202
 -10.0014 1.9937 0.0008 -0.9590 0.0235 0.0202
 1.9966 8.0017 -3.9984 -0.1428 1.0025 -0.2448
 0.0035 -9.0012 -0.0017 0.1807 -0.8635 -0.3558

_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   ?
_diffrn_reflns_av_unetI/netI      0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_number             7665
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full         66.596
_diffrn_reflns_theta_max          66.596
_diffrn_reflns_theta_min          9.523
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.0(1)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00   3.34   0.38    2.70    --  -70.00  38.00-180.00  193
  2  ω    -94.00 -10.78   0.38    2.70    --  -70.00 125.00-120.00  219
  3  ω    -76.00   2.66   0.38    2.70    --  -70.00  19.00 150.00  207
  4  ω   -144.00 -61.92   0.38    2.70    --  -70.00 -38.00   0.00  216
  5  ω     94.00 175.70   0.38    2.70    --  107.75  57.00 120.00  215
  6  ω     44.00 128.36   0.38    2.70    --  107.75 -77.00  30.00  222
  7  ω     34.00  74.66   0.38    2.70    --  107.75 -19.00-150.00  107
  8  ω     44.00 128.36   0.38    2.70    --  107.75 -77.00 150.00  222
  9  ω     99.00 175.76   0.38    2.70    --  107.75  38.00-150.00  202
 10  ω     40.00 109.16   0.38    2.70    --  107.75 -99.00 -30.00  182
 11  ω   -134.00 -49.64   0.38    2.70    --  -70.00 -77.00-180.00  222
 12  ω   -140.00 -56.78   0.38    2.70    --  -70.00 -57.00 -60.00  219
 13  ω   -134.00 -49.64   0.38    2.70    --  -70.00 -77.00  90.00  222
 14  ω   -134.00 -49.64   0.38    2.70    --  -70.00 -77.00-120.00  222
 15  ω     34.00  69.34   0.38    2.70    --  107.75 -38.00 -30.00   93
 16  ω     99.00 175.76   0.38    2.70    --  107.75  38.00  30.00  202
 17  ω     98.00 176.28   0.38    2.70    --  107.75  19.00 -60.00  206
 18  ω     34.00  69.34   0.38    2.70    --  107.75 -38.00 150.00   93
 19  ω   -140.00 -56.78   0.38    2.70    --  -70.00 -57.00-180.00  219
 20  ω   -144.00 -61.92   0.38    2.70    --  -70.00 -38.00-120.00  216
 21  ω   -140.00 -56.78   0.38    2.70    --  -70.00 -57.00 -30.00  219
 22  ω   -134.00 -49.64   0.38    2.70    --  -70.00 -77.00 120.00  222
 23  ω     34.00  69.34   0.38    2.70    --  107.75 -38.00  30.00   93
 24  ω     99.00 175.76   0.38    2.70    --  107.75  38.00 -30.00  202
 25  ω     34.00  69.34   0.38    2.70    --  107.75 -38.00 -60.00   93
 26  ω     39.00 118.80   0.38    2.70    --  107.75-125.00-180.00  210
 27  ω   -134.00 -49.64   0.38    2.70    --  -70.00 -77.00 150.00  222
 28  ω   -134.00 -49.64   0.38    2.70    --  -70.00 -77.00  30.00  222
 29  ω     86.00 125.14   0.38    2.70    --  107.75  77.00-120.00  103
 30  ω     86.00 171.12   0.38    2.70    --  107.75  77.00 150.00  224
 31  ω     86.00 171.12   0.38    2.70    --  107.75  77.00  30.00  224
 32  ω     34.00  69.34   0.38    2.70    --  107.75 -38.00-120.00   93
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0918900000
_diffrn_orient_matrix_UB_12       -0.0200439000
_diffrn_orient_matrix_UB_13       0.0414820000
_diffrn_orient_matrix_UB_21       0.0167732000
_diffrn_orient_matrix_UB_22       0.0959455000
_diffrn_orient_matrix_UB_23       -0.0503473000
_diffrn_orient_matrix_UB_31       0.0058691000
_diffrn_orient_matrix_UB_32       0.0395045000
_diffrn_orient_matrix_UB_33       0.1432083000
_diffrn_oxdiff_ac3_digest_frames
;
0107acaf51dd10a1055fb422c404c8afa106026435e
;
_diffrn_oxdiff_ac3_digest_hkl
;
01924cfd04d4fa7a3ca588da389b1bb713cf95
;
_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               'PhotonJet (Cu) X-ray Source'
_diffrn_special_details
'Twinned sample: 1 0 1 0 -1 0 0 0 -1, BASF 0.49.'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6723
_reflns_number_total              7665
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_special_details
;
 _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        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_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     'XT (Sheldrick, 2015)'
_refine_diff_density_max          0.293
_refine_diff_density_min          -0.250
_refine_diff_density_rms          0.044
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      330
_refine_ls_number_reflns          7665
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0380
_refine_ls_R_factor_gt            0.0315
_refine_ls_restrained_S_all       1.034
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+0.6253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0786
_refine_ls_wR_factor_ref          0.0810
_refine_special_details           'HKLF5 used for final refinement.'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5138 0.4862
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C23(H23), C26(H26), C29(H29), C30(H30)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_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 0.76716(3) 0.23366(3) 0.02695(5) 0.02090(12) Uani 1 1 d . . . . .
 S2 S 0.44645(3) 0.33793(3) -0.07751(5) 0.02220(12) Uani 1 1 d . . . . .
 N1 N 0.75044(8) 0.47133(9) 0.34753(15) 0.0155(3) Uani 1 1 d . . . . .
 N2 N 0.58870(8) 0.46200(10) 0.35922(16) 0.0169(3) Uani 1 1 d . . . . .
 C1 C 0.47963(10) 0.33866(12) 0.1809(2) 0.0191(4) Uani 1 1 d . . . . .
 H1 H 0.4767 0.3302 0.2724 0.023 Uiso 1 1 calc R . . . .
 C2 C 0.72661(10) 0.51418(11) 0.44946(18) 0.0150(4) Uani 1 1 d . . . . .
 C3 C 0.69591(10) 0.42362(11) 0.25595(19) 0.0150(4) Uani 1 1 d . . . . .
 C4 C 0.71137(10) 0.27559(12) 0.13403(19) 0.0179(4) Uani 1 1 d . . . . .
 C5 C 0.72917(10) 0.36640(12) 0.16286(18) 0.0158(4) Uani 1 1 d . . . . .
 C6 C 0.64605(10) 0.50194(12) 0.46137(19) 0.0167(4) Uani 1 1 d . . . . .
 C7 C 0.86691(10) 0.58716(11) 0.5488(2) 0.0172(4) Uani 1 1 d . . . . .
 C8 C 0.78647(10) 0.56061(11) 0.55737(19) 0.0164(4) Uani 1 1 d . . . . .
 C9 C 0.61160(10) 0.42592(11) 0.25502(19) 0.0160(4) Uani 1 1 d . . . . .
 C10 C 0.92767(11) 0.59494(12) 0.6732(2) 0.0208(4) Uani 1 1 d . . . . .
 C11 C 0.76612(11) 0.57023(12) 0.6832(2) 0.0186(4) Uani 1 1 d . . . . .
 C12 C 0.81384(10) 0.33820(13) 0.01846(19) 0.0196(4) Uani 1 1 d . . . . .
 C13 C 0.68421(11) 0.55681(12) 0.6915(2) 0.0200(4) Uani 1 1 d . . . . .
 H13 H 0.6711 0.5686 0.7755 0.024 Uiso 1 1 calc R . . . .
 C14 C 0.54524(10) 0.38609(12) 0.14589(19) 0.0159(4) Uani 1 1 d . . . . .
 C15 C 0.83017(11) 0.63656(12) 0.3018(2) 0.0194(4) Uani 1 1 d . . . . .
 H15 H 0.7740 0.6334 0.2985 0.023 Uiso 1 1 calc R . . . .
 C16 C 0.62477(11) 0.52774(12) 0.5826(2) 0.0197(4) Uani 1 1 d . . . . .
 H16 H 0.5699 0.5247 0.5876 0.024 Uiso 1 1 calc R . . . .
 C17 C 1.01101(11) 0.60501(13) 0.6706(2) 0.0250(5) Uani 1 1 d . . . . .
 H17 H 1.0520 0.6056 0.7544 0.030 Uiso 1 1 calc R . . . .
 C18 C 0.90668(12) 0.59549(13) 0.7991(2) 0.0244(4) Uani 1 1 d . . . . .
 H18 H 0.9483 0.5998 0.8818 0.029 Uiso 1 1 calc R . . . .
 C19 C 0.53594(10) 0.39174(12) 0.0079(2) 0.0185(4) Uani 1 1 d . . . . .
 C20 C 0.99344(12) 0.64852(13) 0.3063(2) 0.0271(5) Uani 1 1 d . . . . .
 H20 H 1.0492 0.6519 0.3072 0.033 Uiso 1 1 calc R . . . .
 C21 C 0.78849(10) 0.40081(12) 0.09737(19) 0.0175(4) Uani 1 1 d . . . . .
 H21 H 0.8082 0.4620 0.1084 0.021 Uiso 1 1 calc R . . . .
 C22 C 0.88806(10) 0.61230(12) 0.4238(2) 0.0174(4) Uani 1 1 d . . . . .
 C23 C 1.03254(11) 0.61361(13) 0.5527(2) 0.0253(5) Uani 1 1 d . . . . .
 H23 H 1.0884 0.6133 0.5531 0.030 Uiso 1 1 calc R . . . .
 C24 C 0.58657(11) 0.43655(13) -0.0739(2) 0.0220(4) Uani 1 1 d . . . . .
 H24A H 0.6277 0.3932 -0.0876 0.033 Uiso 1 1 calc GR . . . .
 H24B H 0.6134 0.4907 -0.0250 0.033 Uiso 1 1 calc GR . . . .
 H24C H 0.5518 0.4552 -0.1628 0.033 Uiso 1 1 calc GR . . . .
 C25 C 0.42224(11) 0.30705(12) 0.0714(2) 0.0213(4) Uani 1 1 d . . . . .
 C26 C 0.85300(12) 0.66453(13) 0.1882(2) 0.0250(4) Uani 1 1 d . . . . .
 H26 H 0.8127 0.6816 0.1082 0.030 Uiso 1 1 calc R . . . .
 C27 C 0.65509(11) 0.21179(13) 0.1802(2) 0.0231(4) Uani 1 1 d . . . . .
 H27A H 0.6056 0.2034 0.1063 0.035 Uiso 1 1 calc GR . . . .
 H27B H 0.6409 0.2378 0.2602 0.035 Uiso 1 1 calc GR . . . .
 H27C H 0.6819 0.1524 0.2043 0.035 Uiso 1 1 calc GR . . . .
 C28 C 0.97178(11) 0.62313(12) 0.4268(2) 0.0216(4) Uani 1 1 d . . . . .
 C29 C 0.82795(11) 0.58994(13) 0.8039(2) 0.0232(4) Uani 1 1 d . . . . .
 H29 H 0.8141 0.5992 0.8879 0.028 Uiso 1 1 calc R . . . .
 C30 C 0.93568(12) 0.66830(14) 0.1887(2) 0.0286(5) Uani 1 1 d . . . . .
 H30 H 0.9511 0.6844 0.1081 0.034 Uiso 1 1 calc R . . . .
 C31 C 0.87327(12) 0.34865(15) -0.0660(2) 0.0278(5) Uani 1 1 d . . . . .
 H31A H 0.9191 0.3069 -0.0321 0.042 Uiso 1 1 calc GR . . . .
 H31B H 0.8931 0.4120 -0.0599 0.042 Uiso 1 1 calc GR . . . .
 H31C H 0.8466 0.3339 -0.1614 0.042 Uiso 1 1 calc GR . . . .
 C32 C 0.34717(11) 0.25203(14) 0.0687(2) 0.0280(5) Uani 1 1 d . . . . .
 H32A H 0.3095 0.2893 0.1048 0.042 Uiso 1 1 calc GR . . . .
 H32B H 0.3622 0.1970 0.1251 0.042 Uiso 1 1 calc GR . . . .
 H32C H 0.3209 0.2340 -0.0255 0.042 Uiso 1 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
 S1 C4 1.7288(18) . ?
 S1 C12 1.7312(19) . ?
 S2 C19 1.7341(18) . ?
 S2 C25 1.724(2) . ?
 N1 C2 1.356(2) . ?
 N1 C3 1.328(2) . ?
 N2 C6 1.357(2) . ?
 N2 C9 1.326(2) . ?
 C1 H1 0.9500 . ?
 C1 C14 1.435(2) . ?
 C1 C25 1.356(3) . ?
 C2 C6 1.420(2) . ?
 C2 C8 1.455(2) . ?
 C3 C5 1.478(2) . ?
 C3 C9 1.434(2) . ?
 C4 C5 1.372(2) . ?
 C4 C27 1.495(3) . ?
 C5 C21 1.436(2) . ?
 C6 C16 1.419(3) . ?
 C7 C8 1.448(2) . ?
 C7 C10 1.414(3) . ?
 C7 C22 1.451(3) . ?
 C8 C11 1.413(3) . ?
 C9 C14 1.481(2) . ?
 C10 C17 1.435(3) . ?
 C10 C18 1.411(3) . ?
 C11 C13 1.433(2) . ?
 C11 C29 1.422(3) . ?
 C12 C21 1.355(3) . ?
 C12 C31 1.493(3) . ?
 C13 H13 0.9500 . ?
 C13 C16 1.358(3) . ?
 C14 C19 1.369(3) . ?
 C15 H15 0.9500 . ?
 C15 C22 1.413(3) . ?
 C15 C26 1.369(3) . ?
 C16 H16 0.9500 . ?
 C17 H17 0.9500 . ?
 C17 C23 1.344(3) . ?
 C18 H18 0.9500 . ?
 C18 C29 1.357(3) . ?
 C19 C24 1.492(3) . ?
 C20 H20 0.9500 . ?
 C20 C28 1.413(3) . ?
 C20 C30 1.367(3) . ?
 C21 H21 0.9500 . ?
 C22 C28 1.428(2) . ?
 C23 H23 0.9500 . ?
 C23 C28 1.427(3) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 C32 1.504(2) . ?
 C26 H26 0.9500 . ?
 C26 C30 1.409(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C29 H29 0.9500 . ?
 C30 H30 0.9500 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 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
 C4 S1 C12 93.11(8) . . ?
 C25 S2 C19 93.43(9) . . ?
 C3 N1 C2 118.72(14) . . ?
 C9 N2 C6 118.40(15) . . ?
 C14 C1 H1 123.1 . . ?
 C25 C1 H1 123.1 . . ?
 C25 C1 C14 113.86(18) . . ?
 N1 C2 C6 119.56(16) . . ?
 N1 C2 C8 119.79(15) . . ?
 C6 C2 C8 119.98(16) . . ?
 N1 C3 C5 115.30(14) . . ?
 N1 C3 C9 120.73(16) . . ?
 C9 C3 C5 123.90(15) . . ?
 C5 C4 S1 110.33(13) . . ?
 C5 C4 C27 131.12(17) . . ?
 C27 C4 S1 118.54(13) . . ?
 C4 C5 C3 125.46(16) . . ?
 C4 C5 C21 112.44(16) . . ?
 C21 C5 C3 122.02(15) . . ?
 N2 C6 C2 120.67(17) . . ?
 N2 C6 C16 118.66(15) . . ?
 C16 C6 C2 120.62(16) . . ?
 C8 C7 C22 124.91(16) . . ?
 C10 C7 C8 117.00(18) . . ?
 C10 C7 C22 117.95(16) . . ?
 C7 C8 C2 124.71(17) . . ?
 C11 C8 C2 115.89(15) . . ?
 C11 C8 C7 119.00(16) . . ?
 N2 C9 C3 120.30(16) . . ?
 N2 C9 C14 115.18(15) . . ?
 C3 C9 C14 124.46(16) . . ?
 C7 C10 C17 119.45(19) . . ?
 C18 C10 C7 120.56(17) . . ?
 C18 C10 C17 119.96(17) . . ?
 C8 C11 C13 120.63(16) . . ?
 C8 C11 C29 119.76(16) . . ?
 C29 C11 C13 119.57(18) . . ?
 C21 C12 S1 110.04(14) . . ?
 C21 C12 C31 129.52(18) . . ?
 C31 C12 S1 120.44(14) . . ?
 C11 C13 H13 119.1 . . ?
 C16 C13 C11 121.86(18) . . ?
 C16 C13 H13 119.1 . . ?
 C1 C14 C9 119.84(16) . . ?
 C19 C14 C1 112.95(16) . . ?
 C19 C14 C9 127.16(16) . . ?
 C22 C15 H15 119.2 . . ?
 C26 C15 H15 119.2 . . ?
 C26 C15 C22 121.64(17) . . ?
 C6 C16 H16 120.6 . . ?
 C13 C16 C6 118.85(16) . . ?
 C13 C16 H16 120.6 . . ?
 C10 C17 H17 119.2 . . ?
 C23 C17 C10 121.67(18) . . ?
 C23 C17 H17 119.2 . . ?
 C10 C18 H18 119.5 . . ?
 C29 C18 C10 121.05(18) . . ?
 C29 C18 H18 119.5 . . ?
 C14 C19 S2 109.71(13) . . ?
 C14 C19 C24 131.53(16) . . ?
 C24 C19 S2 118.73(14) . . ?
 C28 C20 H20 119.4 . . ?
 C30 C20 H20 119.4 . . ?
 C30 C20 C28 121.28(18) . . ?
 C5 C21 H21 123.0 . . ?
 C12 C21 C5 114.05(16) . . ?
 C12 C21 H21 123.0 . . ?
 C15 C22 C7 123.55(16) . . ?
 C15 C22 C28 117.31(18) . . ?
 C28 C22 C7 118.77(17) . . ?
 C17 C23 H23 119.9 . . ?
 C17 C23 C28 120.17(17) . . ?
 C28 C23 H23 119.9 . . ?
 C19 C24 H24A 109.5 . . ?
 C19 C24 H24B 109.5 . . ?
 C19 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C1 C25 S2 110.03(14) . . ?
 C1 C25 C32 128.75(19) . . ?
 C32 C25 S2 121.22(15) . . ?
 C15 C26 H26 119.7 . . ?
 C15 C26 C30 120.66(19) . . ?
 C30 C26 H26 119.7 . . ?
 C4 C27 H27A 109.5 . . ?
 C4 C27 H27B 109.5 . . ?
 C4 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C20 C28 C22 119.54(18) . . ?
 C20 C28 C23 120.44(17) . . ?
 C23 C28 C22 119.91(19) . . ?
 C11 C29 H29 120.0 . . ?
 C18 C29 C11 120.05(19) . . ?
 C18 C29 H29 120.0 . . ?
 C20 C30 C26 119.3(2) . . ?
 C20 C30 H30 120.4 . . ?
 C26 C30 H30 120.4 . . ?
 C12 C31 H31A 109.5 . . ?
 C12 C31 H31B 109.5 . . ?
 C12 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C25 C32 H32A 109.5 . . ?
 C25 C32 H32B 109.5 . . ?
 C25 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?

_olex2_date_sample_data_collection 2017-02-07
_olex2_date_sample_submission     2017-02-06
_olex2_submission_original_sample_id d070217_1_1
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_oxdiff_twin_integration_method   simultaneous
_oxdiff_twin_items                2
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
  _oxdiff_twin_reflns_isolated
  _oxdiff_twin_reflns_overlapped
  _twin_individual_twin_lattice_type
  _twin_individual_twin_matrix_11
  _twin_individual_twin_matrix_12
  _twin_individual_twin_matrix_13
  _twin_individual_twin_matrix_21
  _twin_individual_twin_matrix_22
  _twin_individual_twin_matrix_23
  _twin_individual_twin_matrix_31
  _twin_individual_twin_matrix_32
  _twin_individual_twin_matrix_33
 1 0.5138 24335 17197 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
 0.0000 1.0000
 2 0.4862 24344 17197 nmt 1.0002 -0.0006 0.8682 -0.0001 -1.0003 0.0000 -0.0001
 -0.0000 -1.0000

_twin_special_details
;
Component 2 rotated by -179.9973° 
 around [1.00 -0.00 -0.00] (reciprocal) or [0.92 -0.00 0.40] (direct)
;
