# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

data_zg139
_audit_creation_date               2020-01-13
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C40 H42 N2 S2'
_chemical_formula_sum              'C40 H42 N2 S2'
_chemical_formula_weight           614.87
_chemical_absolute_configuration   ?
_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'
 '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        'tetragonal'
_space_group_IT_number             96
_space_group_name_H-M_alt          'P 43 21 2'
_space_group_name_Hall             'P 4nw 2abw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y+1/2, x+1/2, z+3/4'
 'y+1/2, -x+1/2, z+1/4'
 '-x+1/2, y+1/2, -z+3/4'
 'x+1/2, -y+1/2, -z+1/4'
 'y, x, -z'
 '-y, -x, -z+1/2'

_cell_length_a                     17.7483(2)
_cell_length_b                     17.7483(2)
_cell_length_c                     12.1031(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3812.50(11)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4755
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        73.4400
_cell_measurement_theta_min        3.4940
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.459
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.56373
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.071
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1312
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0216
_diffrn_reflns_av_unetI/netI       0.0290
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.980
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         10
_diffrn_reflns_limit_l_min         -14
_diffrn_reflns_number              7563
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.517
_diffrn_reflns_theta_min           3.522
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2684
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     19.00  63.00   1.00    1.00    --   40.98 -99.00 -90.00   44
  2  ω     32.00  98.00   1.00    1.00    --  106.95 -95.00-180.00   66
  3  ω     31.00 121.00   1.00    1.00    --  106.95 -30.00 -90.00   90
  4  ω     28.00  71.00   1.00    1.00    --  106.95 -95.00 -60.00   43
  5  ω    -90.00 -64.00   1.00    1.00    --  -40.98-140.00 -84.00   26
  6  ω   -105.00 -35.00   1.00    1.00    --  -40.98 -57.00 150.00   70
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0486213000
_diffrn_orient_matrix_UB_12        -0.0706224000
_diffrn_orient_matrix_UB_13        0.0199973000
_diffrn_orient_matrix_UB_21        -0.0718492000
_diffrn_orient_matrix_UB_22        -0.0483192000
_diffrn_orient_matrix_UB_23        0.0089182000
_diffrn_orient_matrix_UB_31        0.0027449000
_diffrn_orient_matrix_UB_32        -0.0146343000
_diffrn_orient_matrix_UB_33        -0.1253758000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.707
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.956
_reflns_number_gt                  3513
_reflns_number_total               3735
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.228
_refine_diff_density_min           -0.211
_refine_diff_density_rms           0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.017(9)
_refine_ls_extinction_coef         0.0016(2)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       206
_refine_ls_number_reflns           3735
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0400
_refine_ls_R_factor_gt             0.0379
_refine_ls_restrained_S_all        1.041
_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)+(0.0683P)²+0.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1035
_refine_ls_wR_factor_ref           0.1053
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C12(H12)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_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 0.63601(4) 0.64856(4) 0.16991(5) 0.0514(2) Uani 1 1 d . . . . .
 N1 N 0.62162(10) 0.69247(11) 0.41542(16) 0.0385(4) Uani 1 1 d . . . . .
 C8 C 0.56637(13) 0.71853(12) 0.3460(2) 0.0382(5) Uani 1 1 d . . . . .
 C6 C 0.59780(13) 0.70387(12) 0.52224(19) 0.0366(5) Uani 1 1 d . . . . .
 C1 C 0.63267(12) 0.67012(12) 0.61093(19) 0.0367(5) Uani 1 1 d . . . . .
 C2 C 0.60388(14) 0.67959(13) 0.71375(19) 0.0413(5) Uani 1 1 d . . . . .
 C7 C 0.50984(13) 0.75497(12) 0.4081(2) 0.0375(5) Uani 1 1 d . . . . .
 C4 C 0.50147(13) 0.75829(14) 0.6347(2) 0.0413(5) Uani 1 1 d . . . . .
 C9 C 0.56461(14) 0.70468(14) 0.2342(2) 0.0427(6) Uani 1 1 d . . . . .
 C5 C 0.53055(13) 0.74526(13) 0.5260(2) 0.0384(5) Uani 1 1 d . . . . .
 C10 C 0.50457(14) 0.73506(15) 0.1769(2) 0.0449(5) Uani 1 1 d . . . . .
 H10 H 0.500488 0.726703 0.101294 0.054 Uiso 1 1 calc R U . . .
 C11 C 0.44913(14) 0.77874(14) 0.2314(2) 0.0428(5) Uani 1 1 d . . . . .
 C3 C 0.53899(14) 0.72563(14) 0.7241(2) 0.0442(6) Uani 1 1 d . . . . .
 H3 H 0.520268 0.734617 0.794602 0.053 Uiso 1 1 calc R U . . .
 C12 C 0.45112(13) 0.78759(14) 0.3457(2) 0.0414(5) Uani 1 1 d . . . . .
 H12 H 0.413598 0.815103 0.381045 0.050 Uiso 1 1 calc R U . . .
 C17 C 0.42983(15) 0.80537(17) 0.6526(2) 0.0506(6) Uani 1 1 d . . . . .
 C13 C 0.38693(15) 0.81521(17) 0.1612(2) 0.0518(6) Uani 1 1 d . . . . .
 C20 C 0.36297(16) 0.7633(2) 0.5994(3) 0.0632(8) Uani 1 1 d . . . . .
 H20A H 0.374901 0.751379 0.524052 0.095 Uiso 1 1 calc R U . . .
 H20B H 0.318967 0.794722 0.601573 0.095 Uiso 1 1 calc R U . . .
 H20C H 0.353433 0.717627 0.639534 0.095 Uiso 1 1 calc R U . . .
 C16 C 0.32792(17) 0.8555(2) 0.2317(3) 0.0638(8) Uani 1 1 d . . . . .
 H16A H 0.302993 0.819505 0.278377 0.096 Uiso 1 1 calc R U . . .
 H16B H 0.291582 0.879263 0.184473 0.096 Uiso 1 1 calc R U . . .
 H16C H 0.352109 0.892909 0.276662 0.096 Uiso 1 1 calc R U . . .
 C19 C 0.44113(19) 0.88362(17) 0.6007(3) 0.0670(8) Uani 1 1 d . . . . .
 H19A H 0.479582 0.910287 0.640498 0.100 Uiso 1 1 calc R U . . .
 H19B H 0.394778 0.911379 0.604309 0.100 Uiso 1 1 calc R U . . .
 H19C H 0.456101 0.878050 0.524926 0.100 Uiso 1 1 calc R U . . .
 C18 C 0.41148(19) 0.8175(2) 0.7745(3) 0.0727(10) Uani 1 1 d . . . . .
 H18A H 0.402400 0.769725 0.809177 0.109 Uiso 1 1 calc R U . . .
 H18B H 0.367339 0.848478 0.780947 0.109 Uiso 1 1 calc R U . . .
 H18C H 0.453156 0.842012 0.810111 0.109 Uiso 1 1 calc R U . . .
 C15 C 0.3469(2) 0.7553(2) 0.0912(3) 0.0789(11) Uani 1 1 d . . . . .
 H15A H 0.382354 0.732809 0.041189 0.118 Uiso 1 1 calc R U . . .
 H15B H 0.306937 0.778399 0.049952 0.118 Uiso 1 1 calc R U . . .
 H15C H 0.326430 0.717139 0.138779 0.118 Uiso 1 1 calc R U . . .
 C14 C 0.4230(2) 0.8735(2) 0.0846(3) 0.0819(11) Uani 1 1 d . . . . .
 H14A H 0.451635 0.908773 0.127614 0.123 Uiso 1 1 calc R U . . .
 H14B H 0.384285 0.899825 0.044846 0.123 Uiso 1 1 calc R U . . .
 H14C H 0.455708 0.848474 0.033153 0.123 Uiso 1 1 calc R U . . .


_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 C2 1.792(2) 7_556 ?
 S1 C9 1.790(2) . ?
 N1 C8 1.372(3) . ?
 N1 C6 1.375(3) . ?
 N1 C1 1.403(3) 7_556 ?
 C8 C7 1.410(3) . ?
 C8 C9 1.375(3) . ?
 C6 C1 1.376(3) . ?
 C6 C5 1.402(3) . ?
 C1 C2 1.356(3) . ?
 C2 C3 1.418(3) . ?
 C7 C5 1.484(3) . ?
 C7 C12 1.411(3) . ?
 C4 C5 1.432(3) . ?
 C4 C3 1.396(4) . ?
 C4 C17 1.537(3) . ?
 C9 C10 1.381(3) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.416(3) . ?
 C11 C12 1.392(4) . ?
 C11 C13 1.536(3) . ?
 C3 H3 0.9300 . ?
 C12 H12 0.9300 . ?
 C17 C20 1.543(4) . ?
 C17 C19 1.537(4) . ?
 C17 C18 1.527(4) . ?
 C13 C16 1.528(4) . ?
 C13 C15 1.534(5) . ?
 C13 C14 1.530(4) . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?

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
 C9 S1 C2 102.13(11) . 7_556 ?
 C8 N1 C6 107.84(18) . . ?
 C8 N1 C1 123.7(2) . 7_556 ?
 C6 N1 C1 120.90(19) . 7_556 ?
 N1 C8 C7 109.7(2) . . ?
 N1 C8 C9 124.0(2) . . ?
 C9 C8 C7 126.1(2) . . ?
 N1 C6 C1 122.1(2) . . ?
 N1 C6 C5 111.7(2) . . ?
 C1 C6 C5 125.8(2) . . ?
 C6 C1 N1 115.5(2) . 7_556 ?
 C2 C1 N1 124.7(2) . 7_556 ?
 C2 C1 C6 119.5(2) . . ?
 C1 C2 S1 120.07(18) . 7_556 ?
 C1 C2 C3 117.3(2) . . ?
 C3 C2 S1 122.63(19) . 7_556 ?
 C8 C7 C5 106.42(19) . . ?
 C8 C7 C12 115.4(2) . . ?
 C12 C7 C5 138.2(2) . . ?
 C5 C4 C17 121.1(2) . . ?
 C3 C4 C5 118.2(2) . . ?
 C3 C4 C17 120.7(2) . . ?
 C8 C9 S1 120.73(18) . . ?
 C8 C9 C10 116.2(2) . . ?
 C10 C9 S1 123.04(19) . . ?
 C6 C5 C7 103.9(2) . . ?
 C6 C5 C4 114.9(2) . . ?
 C4 C5 C7 140.9(2) . . ?
 C9 C10 H10 119.5 . . ?
 C9 C10 C11 121.1(2) . . ?
 C11 C10 H10 119.5 . . ?
 C10 C11 C13 118.2(2) . . ?
 C12 C11 C10 120.5(2) . . ?
 C12 C11 C13 121.3(2) . . ?
 C2 C3 H3 118.0 . . ?
 C4 C3 C2 123.9(2) . . ?
 C4 C3 H3 118.0 . . ?
 C7 C12 H12 119.9 . . ?
 C11 C12 C7 120.2(2) . . ?
 C11 C12 H12 119.9 . . ?
 C4 C17 C20 108.3(2) . . ?
 C4 C17 C19 109.0(2) . . ?
 C19 C17 C20 111.5(3) . . ?
 C18 C17 C4 112.9(2) . . ?
 C18 C17 C20 107.9(3) . . ?
 C18 C17 C19 107.2(3) . . ?
 C16 C13 C11 112.4(2) . . ?
 C16 C13 C15 108.4(3) . . ?
 C16 C13 C14 108.0(3) . . ?
 C15 C13 C11 110.2(3) . . ?
 C14 C13 C11 108.6(2) . . ?
 C14 C13 C15 109.1(3) . . ?
 C17 C20 H20A 109.5 . . ?
 C17 C20 H20B 109.5 . . ?
 C17 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C17 C19 H19A 109.5 . . ?
 C17 C19 H19B 109.5 . . ?
 C17 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 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
 S1 C2 C3 C4 -177.8(2) 7_556 . . . ?
 S1 C9 C10 C11 179.6(2) . . . . ?
 N1 C8 C7 C5 -4.2(3) . . . . ?
 N1 C8 C7 C12 177.2(2) . . . . ?
 N1 C8 C9 S1 1.0(4) . . . . ?
 N1 C8 C9 C10 179.8(2) . . . . ?
 N1 C6 C1 N1 -1.9(3) . . . 7_556 ?
 N1 C6 C1 C2 -175.9(2) . . . . ?
 N1 C6 C5 C7 4.0(3) . . . . ?
 N1 C6 C5 C4 179.0(2) . . . . ?
 N1 C1 C2 S1 6.6(3) 7_556 . . 7_556 ?
 N1 C1 C2 C3 -174.4(2) 7_556 . . . ?
 C8 N1 C6 C1 166.2(2) . . . . ?
 C8 N1 C6 C5 -6.8(3) . . . . ?
 C8 C7 C5 C6 0.1(3) . . . . ?
 C8 C7 C5 C4 -172.6(3) . . . . ?
 C8 C7 C12 C11 3.9(3) . . . . ?
 C8 C9 C10 C11 0.9(4) . . . . ?
 C6 N1 C8 C7 6.7(3) . . . . ?
 C6 N1 C8 C9 -168.2(2) . . . . ?
 C6 C1 C2 S1 179.98(17) . . . 7_556 ?
 C6 C1 C2 C3 -1.0(3) . . . . ?
 C1 N1 C8 C7 156.3(2) 7_556 . . . ?
 C1 N1 C8 C9 -18.6(4) 7_556 . . . ?
 C1 N1 C6 C1 15.6(3) 7_556 . . . ?
 C1 N1 C6 C5 -157.4(2) 7_556 . . . ?
 C1 C6 C5 C7 -168.6(2) . . . . ?
 C1 C6 C5 C4 6.3(3) . . . . ?
 C1 C2 C3 C4 3.2(4) . . . . ?
 C2 S1 C9 C8 15.1(2) 7_556 . . . ?
 C2 S1 C9 C10 -163.5(2) 7_556 . . . ?
 C7 C8 C9 S1 -173.03(18) . . . . ?
 C7 C8 C9 C10 5.7(4) . . . . ?
 C9 C8 C7 C5 170.6(2) . . . . ?
 C9 C8 C7 C12 -8.1(4) . . . . ?
 C9 C10 C11 C12 -4.5(4) . . . . ?
 C9 C10 C11 C13 175.9(2) . . . . ?
 C5 C6 C1 N1 170.0(2) . . . 7_556 ?
 C5 C6 C1 C2 -4.0(3) . . . . ?
 C5 C7 C12 C11 -174.2(3) . . . . ?
 C5 C4 C3 C2 -0.6(4) . . . . ?
 C5 C4 C17 C20 64.8(3) . . . . ?
 C5 C4 C17 C19 -56.7(3) . . . . ?
 C5 C4 C17 C18 -175.7(3) . . . . ?
 C10 C11 C12 C7 2.0(4) . . . . ?
 C10 C11 C13 C16 175.6(3) . . . . ?
 C10 C11 C13 C15 54.6(3) . . . . ?
 C10 C11 C13 C14 -64.9(3) . . . . ?
 C3 C4 C5 C6 -3.8(3) . . . . ?
 C3 C4 C5 C7 168.4(3) . . . . ?
 C3 C4 C17 C20 -113.7(3) . . . . ?
 C3 C4 C17 C19 124.7(3) . . . . ?
 C3 C4 C17 C18 5.7(4) . . . . ?
 C12 C7 C5 C6 178.3(3) . . . . ?
 C12 C7 C5 C4 5.6(6) . . . . ?
 C12 C11 C13 C16 -3.9(4) . . . . ?
 C12 C11 C13 C15 -124.9(3) . . . . ?
 C12 C11 C13 C14 115.6(3) . . . . ?
 C17 C4 C5 C6 177.6(2) . . . . ?
 C17 C4 C5 C7 -10.2(5) . . . . ?
 C17 C4 C3 C2 177.9(2) . . . . ?
 C13 C11 C12 C7 -178.5(2) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 -0.548 350.9 90.3 ?
 2 0.500 0.500 -0.206 350.9 90.3 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_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  1.403
_oxdiff_exptl_absorpt_empirical_full_min  0.658
