data_a220118a
_audit_creation_date              2022-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C29 H28 N2 O4 S'
_chemical_formula_sum             'C29 H28 N2 O4 S'
_chemical_formula_weight          500.59
_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'
 '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'

_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/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    9.65941(16)
_cell_length_b                    24.1219(4)
_cell_length_c                    10.92538(17)
_cell_angle_alpha                 90
_cell_angle_beta                  97.3866(15)
_cell_angle_gamma                 90
_cell_volume                      2524.52(7)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     6442
_cell_measurement_temperature     113.8(6)
_cell_measurement_theta_max       72.9600
_cell_measurement_theta_min       3.6430
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     1.451
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.79124
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.317
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              1056
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.24
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0203
_diffrn_reflns_av_unetI/netI      0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_number             9747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full         67.072
_diffrn_reflns_theta_max          67.072
_diffrn_reflns_theta_min          3.665
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       113.8(6)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  5.2740
_diffrn_detector_type             AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -112.00  -6.00   1.00    1.00    --  -41.42 -19.00 150.00  106
  2  ω     14.00  72.00   1.00    1.00    --   41.42 -99.00  30.00   58
  3  ω     38.00  72.00   1.00    1.00    --   41.42-125.00-150.00   34
  4  ω    110.00 159.00   1.00    1.00    --  105.20  77.00-150.00   49
  5  ω    153.00 178.00   1.00    1.00    --  105.20 125.00 -30.00   25
  6  ω     90.00 173.00   1.00    1.00    --  105.20  45.00   0.00   83
  7  ω     33.00 133.00   1.00    1.00    --  105.20 -61.00-150.00  100
  8  ω     53.00 104.00   1.00    1.00    --  105.20 -94.00 120.00   51
  9  ω    118.00 164.00   1.00    1.00    --  105.20 125.00 -90.00   46
 10  ω     29.00  64.00   1.00    1.00    --  105.20 -77.00  90.00   35
 11  ω     88.00 113.00   1.00    1.00    --  105.20 -77.00  90.00   25
 12  ω    104.00 151.00   1.00    1.00    --  105.20 125.00 150.00   47
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0762125000
_diffrn_orient_matrix_UB_12       0.0561991000
_diffrn_orient_matrix_UB_13       0.0133050000
_diffrn_orient_matrix_UB_21       0.1316852000
_diffrn_orient_matrix_UB_22       -0.0272330000
_diffrn_orient_matrix_UB_23       -0.0392808000
_diffrn_orient_matrix_UB_31       -0.0521516000
_diffrn_orient_matrix_UB_32       0.0133731000
_diffrn_orient_matrix_UB_33       -0.1359849000
_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_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4090
_reflns_number_total              4508
_reflns_odcompleteness_completeness 99.96
_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.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.299
_refine_diff_density_min          -0.452
_refine_diff_density_rms          0.054
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      326
_refine_ls_number_reflns          4508
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0406
_refine_ls_R_factor_gt            0.0371
_refine_ls_restrained_S_all       1.046
_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)+(0.0489P)²+0.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0939
_refine_ls_wR_factor_ref          0.0972
_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 Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_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 0.42269(4) 0.44809(2) 0.74445(3) 0.02407(11) Uani 1 1 d . . . . .
 O1 O 0.23651(14) 0.27828(5) 0.49343(12) 0.0430(3) Uani 1 1 d . . . . .
 O2 O 0.27351(11) 0.43923(5) 0.72770(10) 0.0311(3) Uani 1 1 d . . . . .
 O3 O 0.47401(12) 0.50402(5) 0.74149(11) 0.0334(3) Uani 1 1 d . . . . .
 O4 O 0.87828(13) 0.26184(5) 0.32860(12) 0.0420(3) Uani 1 1 d . . . . .
 N1 N 0.48575(13) 0.25734(5) 0.28647(11) 0.0260(3) Uani 1 1 d . . . . .
 N2 N 0.36836(13) 0.33929(5) 0.40215(11) 0.0230(3) Uani 1 1 d . . . . .
 H2 H 0.4356 0.3426 0.3581 0.028 Uiso 1 1 calc R . . . .
 C1 C 0.39988(15) 0.24209(6) 0.36758(13) 0.0213(3) Uani 1 1 d . . . . .
 C2 C 0.55225(17) 0.21683(7) 0.23423(15) 0.0329(4) Uani 1 1 d . . . . .
 H2A H 0.6113 0.2265 0.1769 0.039 Uiso 1 1 calc R . . . .
 C3 C 0.53781(17) 0.16107(7) 0.26105(16) 0.0350(4) Uani 1 1 d . . . . .
 H3 H 0.5872 0.1342 0.2236 0.042 Uiso 1 1 calc R . . . .
 C4 C 0.44882(18) 0.14629(7) 0.34428(16) 0.0333(4) Uani 1 1 d . . . . .
 H4 H 0.4373 0.1092 0.3641 0.040 Uiso 1 1 calc R . . . .
 C5 C 0.37661(17) 0.18743(7) 0.39818(14) 0.0284(3) Uani 1 1 d . . . . .
 H5 H 0.3143 0.1786 0.4534 0.034 Uiso 1 1 calc R . . . .
 C6 C 0.32644(15) 0.28803(6) 0.42732(13) 0.0222(3) Uani 1 1 d . . . . .
 C7 C 0.30721(15) 0.38962(6) 0.44468(13) 0.0215(3) Uani 1 1 d . . . . .
 H7 H 0.2510 0.3794 0.5097 0.026 Uiso 1 1 calc R . . . .
 C8 C 0.21215(15) 0.41897(6) 0.34319(14) 0.0230(3) Uani 1 1 d . . . . .
 C9 C 0.11385(16) 0.45632(7) 0.37704(15) 0.0289(3) Uani 1 1 d . . . . .
 H9 H 0.1075 0.4623 0.4602 0.035 Uiso 1 1 calc R . . . .
 C10 C 0.02532(17) 0.48482(7) 0.28868(18) 0.0365(4) Uani 1 1 d . . . . .
 H10 H -0.0399 0.5096 0.3126 0.044 Uiso 1 1 calc R . . . .
 C11 C 0.03441(18) 0.47626(8) 0.16537(18) 0.0417(4) Uani 1 1 d . . . . .
 H11 H -0.0253 0.4951 0.1058 0.050 Uiso 1 1 calc R . . . .
 C12 C 0.1323(2) 0.43971(8) 0.12994(17) 0.0445(5) Uani 1 1 d . . . . .
 H12 H 0.1390 0.4343 0.0466 0.053 Uiso 1 1 calc R . . . .
 C13 C 0.22097(18) 0.41098(7) 0.21892(15) 0.0353(4) Uani 1 1 d . . . . .
 H13 H 0.2863 0.3863 0.1947 0.042 Uiso 1 1 calc R . . . .
 C14 C 0.42367(15) 0.42864(6) 0.50158(13) 0.0234(3) Uani 1 1 d . . . . .
 H14A H 0.3846 0.4652 0.5107 0.028 Uiso 1 1 calc R . . . .
 H14B H 0.4935 0.4318 0.4456 0.028 Uiso 1 1 calc R . . . .
 C15 C 0.49481(15) 0.40883(6) 0.62823(13) 0.0217(3) Uani 1 1 d . . . . .
 H15 H 0.4714 0.3697 0.6381 0.026 Uiso 1 1 calc R . . . .
 C16 C 0.49370(15) 0.41708(6) 0.88550(13) 0.0241(3) Uani 1 1 d . . . . .
 C17 C 0.59989(17) 0.44379(7) 0.96083(15) 0.0318(4) Uani 1 1 d . . . . .
 H17 H 0.6339 0.4778 0.9381 0.038 Uiso 1 1 calc R . . . .
 C18 C 0.65425(17) 0.41853(8) 1.07083(15) 0.0348(4) Uani 1 1 d . . . . .
 H18 H 0.7246 0.4360 1.1231 0.042 Uiso 1 1 calc R . . . .
 C19 C 0.60447(17) 0.36770(8) 1.10297(14) 0.0349(4) Uani 1 1 d . . . . .
 H19 H 0.6408 0.3512 1.1772 0.042 Uiso 1 1 calc R . . . .
 C20 C 0.50096(18) 0.34109(8) 1.02568(16) 0.0371(4) Uani 1 1 d . . . . .
 H20 H 0.4694 0.3064 1.0471 0.045 Uiso 1 1 calc R . . . .
 C21 C 0.44390(17) 0.36590(7) 0.91618(14) 0.0309(4) Uani 1 1 d . . . . .
 H21 H 0.3733 0.3484 0.8643 0.037 Uiso 1 1 calc R . . . .
 C22 C 0.65459(15) 0.41450(6) 0.64541(13) 0.0241(3) Uani 1 1 d . . . . .
 H22A H 0.6797 0.4523 0.6276 0.029 Uiso 1 1 calc R . . . .
 H22B H 0.6908 0.4066 0.7306 0.029 Uiso 1 1 calc R . . . .
 C23 C 0.71944(14) 0.37543(6) 0.56167(13) 0.0228(3) Uani 1 1 d . . . . .
 C24 C 0.79109(16) 0.39416(7) 0.46782(14) 0.0265(3) Uani 1 1 d . . . . .
 H24 H 0.8010 0.4321 0.4569 0.032 Uiso 1 1 calc R . . . .
 C25 C 0.84868(16) 0.35780(7) 0.38936(14) 0.0286(3) Uani 1 1 d . . . . .
 H25 H 0.8984 0.3713 0.3283 0.034 Uiso 1 1 calc R . . . .
 C26 C 0.83124(16) 0.30124(7) 0.40319(15) 0.0297(3) Uani 1 1 d . . . . .
 C27 C 0.75990(16) 0.28155(7) 0.49730(16) 0.0323(4) Uani 1 1 d . . . . .
 H27 H 0.7483 0.2436 0.5072 0.039 Uiso 1 1 calc R . . . .
 C28 C 0.70662(15) 0.31820(7) 0.57560(15) 0.0278(3) Uani 1 1 d . . . . .
 H28 H 0.6610 0.3045 0.6393 0.033 Uiso 1 1 calc R . . . .
 C29 C 0.9580(2) 0.28073(10) 0.23551(19) 0.0505(5) Uani 1 1 d . . . . .
 H29A H 0.9801 0.2499 0.1860 0.076 Uiso 1 1 calc GR . . . .
 H29B H 1.0428 0.2975 0.2737 0.076 Uiso 1 1 calc GR . . . .
 H29C H 0.9047 0.3075 0.1842 0.076 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 O2 1.4449(11) . ?
 S1 O3 1.4392(12) . ?
 S1 C15 1.7950(15) . ?
 S1 C16 1.7700(15) . ?
 O1 C6 1.2218(19) . ?
 O4 C26 1.367(2) . ?
 O4 C29 1.427(2) . ?
 N1 C1 1.3408(19) . ?
 N1 C2 1.337(2) . ?
 N2 H2 0.8600 . ?
 N2 C6 1.3405(19) . ?
 N2 C7 1.4524(18) . ?
 C1 C5 1.386(2) . ?
 C1 C6 1.509(2) . ?
 C2 H2A 0.9300 . ?
 C2 C3 1.387(3) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.376(3) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.387(2) . ?
 C5 H5 0.9300 . ?
 C7 H7 0.9800 . ?
 C7 C8 1.5204(19) . ?
 C7 C14 1.5356(19) . ?
 C8 C9 1.393(2) . ?
 C8 C13 1.385(2) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.387(2) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.377(3) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.384(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.394(2) . ?
 C13 H13 0.9300 . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C15 1.5397(19) . ?
 C15 H15 0.9800 . ?
 C15 C22 1.5368(19) . ?
 C16 C17 1.388(2) . ?
 C16 C21 1.382(2) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.389(2) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.379(3) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.381(2) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.387(2) . ?
 C21 H21 0.9300 . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?
 C22 C23 1.505(2) . ?
 C23 C24 1.385(2) . ?
 C23 C28 1.396(2) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.391(2) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.385(2) . ?
 C26 C27 1.393(2) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.375(2) . ?
 C28 H28 0.9300 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 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
 O2 S1 C15 107.68(7) . . ?
 O2 S1 C16 108.44(7) . . ?
 O3 S1 O2 118.46(7) . . ?
 O3 S1 C15 108.22(7) . . ?
 O3 S1 C16 108.64(7) . . ?
 C16 S1 C15 104.52(7) . . ?
 C26 O4 C29 117.00(15) . . ?
 C2 N1 C1 116.97(14) . . ?
 C6 N2 H2 118.0 . . ?
 C6 N2 C7 124.02(12) . . ?
 C7 N2 H2 118.0 . . ?
 N1 C1 C5 123.64(14) . . ?
 N1 C1 C6 116.72(13) . . ?
 C5 C1 C6 119.64(13) . . ?
 N1 C2 H2A 118.3 . . ?
 N1 C2 C3 123.47(16) . . ?
 C3 C2 H2A 118.3 . . ?
 C2 C3 H3 120.7 . . ?
 C4 C3 C2 118.63(15) . . ?
 C4 C3 H3 120.7 . . ?
 C3 C4 H4 120.5 . . ?
 C3 C4 C5 119.09(16) . . ?
 C5 C4 H4 120.5 . . ?
 C1 C5 C4 118.18(15) . . ?
 C1 C5 H5 120.9 . . ?
 C4 C5 H5 120.9 . . ?
 O1 C6 N2 123.72(14) . . ?
 O1 C6 C1 121.60(13) . . ?
 N2 C6 C1 114.67(12) . . ?
 N2 C7 H7 107.9 . . ?
 N2 C7 C8 112.85(12) . . ?
 N2 C7 C14 109.57(12) . . ?
 C8 C7 H7 107.9 . . ?
 C8 C7 C14 110.62(11) . . ?
 C14 C7 H7 107.9 . . ?
 C9 C8 C7 118.42(13) . . ?
 C13 C8 C7 122.87(14) . . ?
 C13 C8 C9 118.70(14) . . ?
 C8 C9 H9 119.5 . . ?
 C10 C9 C8 121.07(16) . . ?
 C10 C9 H9 119.5 . . ?
 C9 C10 H10 120.1 . . ?
 C11 C10 C9 119.72(17) . . ?
 C11 C10 H10 120.1 . . ?
 C10 C11 H11 120.0 . . ?
 C10 C11 C12 120.06(16) . . ?
 C12 C11 H11 120.0 . . ?
 C11 C12 H12 119.9 . . ?
 C11 C12 C13 120.13(18) . . ?
 C13 C12 H12 119.9 . . ?
 C8 C13 C12 120.32(17) . . ?
 C8 C13 H13 119.8 . . ?
 C12 C13 H13 119.8 . . ?
 C7 C14 H14A 109.0 . . ?
 C7 C14 H14B 109.0 . . ?
 C7 C14 C15 113.12(12) . . ?
 H14A C14 H14B 107.8 . . ?
 C15 C14 H14A 109.0 . . ?
 C15 C14 H14B 109.0 . . ?
 S1 C15 H15 108.3 . . ?
 C14 C15 S1 107.64(10) . . ?
 C14 C15 H15 108.3 . . ?
 C22 C15 S1 109.97(10) . . ?
 C22 C15 C14 114.03(12) . . ?
 C22 C15 H15 108.3 . . ?
 C17 C16 S1 119.61(12) . . ?
 C21 C16 S1 118.73(11) . . ?
 C21 C16 C17 121.63(14) . . ?
 C16 C17 H17 120.7 . . ?
 C16 C17 C18 118.54(16) . . ?
 C18 C17 H17 120.7 . . ?
 C17 C18 H18 119.8 . . ?
 C19 C18 C17 120.33(15) . . ?
 C19 C18 H18 119.8 . . ?
 C18 C19 H19 119.8 . . ?
 C18 C19 C20 120.42(15) . . ?
 C20 C19 H19 119.8 . . ?
 C19 C20 H20 119.9 . . ?
 C19 C20 C21 120.19(17) . . ?
 C21 C20 H20 119.9 . . ?
 C16 C21 C20 118.86(15) . . ?
 C16 C21 H21 120.6 . . ?
 C20 C21 H21 120.6 . . ?
 C15 C22 H22A 109.4 . . ?
 C15 C22 H22B 109.4 . . ?
 H22A C22 H22B 108.0 . . ?
 C23 C22 C15 111.10(12) . . ?
 C23 C22 H22A 109.4 . . ?
 C23 C22 H22B 109.4 . . ?
 C24 C23 C22 122.19(14) . . ?
 C24 C23 C28 117.59(14) . . ?
 C28 C23 C22 120.22(14) . . ?
 C23 C24 H24 119.1 . . ?
 C23 C24 C25 121.88(15) . . ?
 C25 C24 H24 119.1 . . ?
 C24 C25 H25 120.3 . . ?
 C26 C25 C24 119.32(15) . . ?
 C26 C25 H25 120.3 . . ?
 O4 C26 C25 124.41(15) . . ?
 O4 C26 C27 115.91(15) . . ?
 C25 C26 C27 119.67(15) . . ?
 C26 C27 H27 120.0 . . ?
 C28 C27 C26 120.02(15) . . ?
 C28 C27 H27 120.0 . . ?
 C23 C28 H28 119.3 . . ?
 C27 C28 C23 121.49(15) . . ?
 C27 C28 H28 119.3 . . ?
 O4 C29 H29A 109.5 . . ?
 O4 C29 H29B 109.5 . . ?
 O4 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 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 C15 C22 C23 171.49(10) . . . . ?
 S1 C16 C17 C18 -179.77(12) . . . . ?
 S1 C16 C21 C20 178.95(13) . . . . ?
 O2 S1 C15 C14 57.89(11) . . . . ?
 O2 S1 C15 C22 -177.33(10) . . . . ?
 O2 S1 C16 C17 -140.48(13) . . . . ?
 O2 S1 C16 C21 41.18(14) . . . . ?
 O3 S1 C15 C14 -71.27(11) . . . . ?
 O3 S1 C15 C22 53.50(12) . . . . ?
 O3 S1 C16 C17 -10.49(15) . . . . ?
 O3 S1 C16 C21 171.18(12) . . . . ?
 O4 C26 C27 C28 -178.86(14) . . . . ?
 N1 C1 C5 C4 1.7(2) . . . . ?
 N1 C1 C6 O1 173.04(14) . . . . ?
 N1 C1 C6 N2 -7.20(18) . . . . ?
 N1 C2 C3 C4 1.1(2) . . . . ?
 N2 C7 C8 C9 159.67(13) . . . . ?
 N2 C7 C8 C13 -21.6(2) . . . . ?
 N2 C7 C14 C15 -72.79(15) . . . . ?
 C1 N1 C2 C3 -0.9(2) . . . . ?
 C2 N1 C1 C5 -0.6(2) . . . . ?
 C2 N1 C1 C6 179.31(13) . . . . ?
 C2 C3 C4 C5 0.1(2) . . . . ?
 C3 C4 C5 C1 -1.4(2) . . . . ?
 C5 C1 C6 O1 -7.1(2) . . . . ?
 C5 C1 C6 N2 172.67(13) . . . . ?
 C6 N2 C7 C8 -104.54(16) . . . . ?
 C6 N2 C7 C14 131.72(14) . . . . ?
 C6 C1 C5 C4 -178.17(13) . . . . ?
 C7 N2 C6 O1 -3.5(2) . . . . ?
 C7 N2 C6 C1 176.79(12) . . . . ?
 C7 C8 C9 C10 179.27(14) . . . . ?
 C7 C8 C13 C12 -179.02(16) . . . . ?
 C7 C14 C15 S1 -100.52(12) . . . . ?
 C7 C14 C15 C22 137.18(13) . . . . ?
 C8 C7 C14 C15 162.17(12) . . . . ?
 C8 C9 C10 C11 -0.1(3) . . . . ?
 C9 C8 C13 C12 -0.3(3) . . . . ?
 C9 C10 C11 C12 -0.5(3) . . . . ?
 C10 C11 C12 C13 0.7(3) . . . . ?
 C11 C12 C13 C8 -0.3(3) . . . . ?
 C13 C8 C9 C10 0.5(2) . . . . ?
 C14 C7 C8 C9 -77.18(17) . . . . ?
 C14 C7 C8 C13 101.51(17) . . . . ?
 C14 C15 C22 C23 -67.50(16) . . . . ?
 C15 S1 C16 C17 104.86(13) . . . . ?
 C15 S1 C16 C21 -73.47(14) . . . . ?
 C15 C22 C23 C24 115.24(15) . . . . ?
 C15 C22 C23 C28 -63.66(17) . . . . ?
 C16 S1 C15 C14 173.08(10) . . . . ?
 C16 S1 C15 C22 -62.15(11) . . . . ?
 C16 C17 C18 C19 0.8(2) . . . . ?
 C17 C16 C21 C20 0.7(2) . . . . ?
 C17 C18 C19 C20 0.6(3) . . . . ?
 C18 C19 C20 C21 -1.5(3) . . . . ?
 C19 C20 C21 C16 0.8(3) . . . . ?
 C21 C16 C17 C18 -1.5(2) . . . . ?
 C22 C23 C24 C25 -178.85(13) . . . . ?
 C22 C23 C28 C27 177.34(13) . . . . ?
 C23 C24 C25 C26 1.6(2) . . . . ?
 C24 C23 C28 C27 -1.6(2) . . . . ?
 C24 C25 C26 O4 177.30(14) . . . . ?
 C24 C25 C26 C27 -1.8(2) . . . . ?
 C25 C26 C27 C28 0.3(2) . . . . ?
 C26 C27 C28 C23 1.4(2) . . . . ?
 C28 C23 C24 C25 0.1(2) . . . . ?
 C29 O4 C26 C25 4.1(2) . . . . ?
 C29 O4 C26 C27 -176.81(15) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_date_sample_data_collection 2022-01-19
_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 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.637

