data_hw0423
_audit_creation_date               2020-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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           'C48 H59 N3 O3 S'
_chemical_formula_sum              'C48 H59 N3 O3 S'
_chemical_formula_weight           758.04
_chemical_absolute_configuration   unk
_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             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     13.4084(3)
_cell_length_b                     6.04180(10)
_cell_length_c                     25.7902(7)
_cell_angle_alpha                  90
_cell_angle_beta                   104.085(3)
_cell_angle_gamma                  90
_cell_volume                       2026.47(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7480
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        73.4610
_cell_measurement_theta_min        3.3790
_shelx_estimated_absorpt_T_max     0.892
_shelx_estimated_absorpt_T_min     0.866
_exptl_absorpt_coefficient_mu      1.061
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.65112
_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              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.242
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               816
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0488
_diffrn_reflns_av_unetI/netI       0.0441
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.981
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         7
_diffrn_reflns_limit_k_min         -4
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              15788
_diffrn_reflns_point_group_measured_fraction_full  0.771
_diffrn_reflns_point_group_measured_fraction_max  0.739
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.026
_diffrn_reflns_theta_min           3.398
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_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  0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      6.00  68.00   1.00    1.00    --   41.11 -99.00 -90.00   62
  2  ω     84.00 119.00   1.00    1.20    --  106.95-125.00-120.00   35
  3  ω    112.00 139.00   1.00    1.20    --  106.95 -77.00-120.00   27
  4  ω    106.00 133.00   1.00    1.20    --  106.95 -45.00-120.00   27
  5  ω     81.00 150.00   1.00    1.20    --  106.95  30.00 -60.00   69
  6  ω    128.00 155.00   1.00    1.20    --  106.95 125.00-180.00   27
  7  ω     47.00 119.00   1.00    1.20    --  106.95 -30.00   0.00   72
  8  ω     74.00 108.00   1.00    1.20    --  106.95 -94.00 -60.00   34
  9  ω     49.00 101.00   1.00    1.20    --  106.95 -45.00-120.00   52
 10  ω     38.00  98.00   1.00    1.20    --  106.95 -77.00-120.00   60
 11  ω     28.00 154.00   1.00    1.20    --  106.95 -15.00 -90.00  126
 12  ω     92.00 128.00   1.00    1.20    --  106.95 -45.00 120.00   36
 13  ω     39.00  95.00   1.00    1.00    --   41.11-125.00  60.00   56
 14  ω     37.00 121.00   1.00    1.20    --  106.95-125.00  90.00   84
 15  ω     38.00 134.00   1.00    4.00    --  106.95 -77.00  90.00   96
 16  ω     31.00 118.00   1.00    4.00    --  106.95 -30.00  90.00   87
 17  ω    -34.00  -7.00   1.00    3.00    --  -41.11 125.00-180.00   27
 18  ω    -57.00  26.00   1.00    3.00    --  -41.11  57.00-180.00   83
 19  ω   -112.00 -22.00   1.00    3.00    --  -41.11 -38.00 -60.00   90
 20  ω   -111.00 -17.00   1.00    3.00    --  -41.11 -38.00  30.00   94
 21  ω     54.00  80.00   1.00    3.00    --   41.23-133.00 -93.00   26
 22  ω     82.00 108.00   1.00    4.00    --  106.95 -94.00-150.00   26
 23  ω    115.00 140.00   1.00    4.00    --  106.95 -77.00 -90.00   25
;
_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        -0.1132086000
_diffrn_orient_matrix_UB_12        0.0099528000
_diffrn_orient_matrix_UB_13        -0.0317376000
_diffrn_orient_matrix_UB_21        -0.0345205000
_diffrn_orient_matrix_UB_22        0.0027966000
_diffrn_orient_matrix_UB_23        0.0527702000
_diffrn_orient_matrix_UB_31        0.0048375000
_diffrn_orient_matrix_UB_32        0.2547891000
_diffrn_orient_matrix_UB_33        0.0006579000
_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           0.370
_reflns_Friedel_fraction_full      0.489
_reflns_Friedel_fraction_max       0.443
_reflns_number_gt                  5485
_reflns_number_total               6106
_reflns_odcompleteness_completeness  99.97
_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 1.171.38.43f (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 (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           0.413
_refine_diff_density_min           -0.490
_refine_diff_density_rms           0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 1307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.051(12)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       588
_refine_ls_number_reflns           6106
_refine_ls_number_restraints       12
_refine_ls_R_factor_all            0.0590
_refine_ls_R_factor_gt             0.0520
_refine_ls_restrained_S_all        1.057
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0585P)²+1.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1251
_refine_ls_wR_factor_ref           0.1308
_refine_special_details            ?
_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. Restrained distances
 H13B-C13
 0.93 with sigma of 0.01
 H13A-C13
 0.93 with sigma of 0.01
 H22B-C22
 0.93 with sigma of 0.01
 C22-H22A
 0.93 with sigma of 0.01
3. Rigid bond restraints
 C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim C36: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
5. Others
 Sof(C32)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(C32B)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(H30)=Sof(C31B)=Sof(H31B)=1-FVAR(2)
 Sof(H30A)=Sof(C31)=Sof(H31)=FVAR(2)
 Sof(H35A)=Sof(H39A)=Sof(C34B)=1-FVAR(3)
 Sof(H35)=Sof(H39)=Sof(C34)=FVAR(3)
 Sof(H42A)=Sof(C41B)=1-FVAR(4)
 Sof(H42)=Sof(C41)=FVAR(4)
 Sof(C33B)=Sof(H33C)=Sof(H33D)=1-FVAR(5)
 Sof(C33)=Sof(H33A)=Sof(H33B)=FVAR(5)
 Sof(C40)=Sof(H40A)=Sof(H40B)=1-FVAR(6)
 Sof(C40B)=Sof(H40C)=Sof(H40D)=FVAR(6)
 Sof(H45A)=Sof(C46)=Sof(H46)=1-FVAR(7)
 Sof(H45)=Sof(C46B)=Sof(H46B)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C17(H17), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C32B(H32A,H32B), C33(H33A,
 H33B), C40(H40A,H40B), C32(H32C,H32D), C33B(H33C,H33D), C40B(H40C,H40D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30A),
 C30(H30), C35(H35), C35(H35A), C36(H36), C37(H37), C38(H38), C39(H39),
 C39(H39A), C42(H42), C42(H42A), C43(H43), C44(H44), C45(H45), C45(H45A),
 C31B(H31B), C31(H31), C46(H46)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens     mixed
_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 0.85937(8) 1.0097(2) 0.13726(4) 0.0446(3) Uani 1 1 d . . . . .
 O1 O 0.7586(2) 0.9631(9) 0.10507(12) 0.0823(15) Uani 1 1 d . . . . .
 O2 O 0.8908(3) 1.2305(6) 0.14889(16) 0.0746(12) Uani 1 1 d . . . . .
 O3 O 0.49676(19) 0.9758(6) 0.64725(10) 0.0438(7) Uani 1 1 d . . . . .
 N1 N 0.8747(2) 0.8566(5) 0.30751(11) 0.0273(6) Uani 1 1 d . . . . .
 N2 N 0.8676(2) 0.8845(6) 0.19397(12) 0.0348(7) Uani 1 1 d . . . . .
 N3 N 0.4630(2) 0.1519(6) 0.17185(12) 0.0366(8) Uani 1 1 d . . . . .
 C1 C 0.5883(3) 0.7610(7) 0.53639(16) 0.0346(9) Uani 1 1 d . . . . .
 H1 H 0.5715 0.6445 0.5123 0.041 Uiso 1 1 calc R . . . .
 C2 C 0.5328(3) 0.7904(7) 0.57459(16) 0.0390(10) Uani 1 1 d . . . . .
 H2 H 0.4797 0.6934 0.5761 0.047 Uiso 1 1 calc R . . . .
 C3 C 0.5559(3) 0.9634(7) 0.61057(15) 0.0348(9) Uani 1 1 d . . . . .
 C4 C 0.6341(3) 1.1083(8) 0.60792(14) 0.0344(8) Uani 1 1 d . . . . .
 H4 H 0.6490 1.2263 0.6317 0.041 Uiso 1 1 calc R . . . .
 C5 C 0.6913(3) 1.0784(6) 0.56943(14) 0.0295(8) Uani 1 1 d . . . . .
 C6 C 0.6698(3) 0.9035(6) 0.53319(14) 0.0297(8) Uani 1 1 d . . . . .
 C7 C 0.7347(2) 0.8633(6) 0.49353(14) 0.0275(8) Uani 1 1 d . . . . .
 H7 H 0.7879 0.7572 0.5106 0.033 Uiso 1 1 calc R . . . .
 C8 C 0.7918(2) 1.0723(6) 0.48299(13) 0.0259(7) Uani 1 1 d . . . . .
 H8 H 0.7411 1.1806 0.4645 0.031 Uiso 1 1 calc R . . . .
 C9 C 0.8495(3) 1.1707(7) 0.53610(14) 0.0310(8) Uani 1 1 d . . . . .
 H9A H 0.8959 1.0607 0.5562 0.037 Uiso 1 1 calc R . . . .
 H9B H 0.8902 1.2957 0.5297 0.037 Uiso 1 1 calc R . . . .
 C10 C 0.7749(3) 1.2460(7) 0.56838(15) 0.0328(8) Uani 1 1 d . . . . .
 H10A H 0.8130 1.2755 0.6048 0.039 Uiso 1 1 calc R . . . .
 H10B H 0.7431 1.3835 0.5534 0.039 Uiso 1 1 calc R . . . .
 C11 C 0.8614(2) 1.0105(6) 0.44641(12) 0.0239(7) Uani 1 1 d . . . . .
 H11 H 0.9040 0.8875 0.4641 0.029 Uiso 1 1 calc R . . . .
 C12 C 0.8036(2) 0.9216(6) 0.39107(13) 0.0242(7) Uani 1 1 d . . . . .
 C13 C 0.7454(3) 0.7150(6) 0.40196(15) 0.0310(8) Uani 1 1 d D . . . .
 C14 C 0.6768(3) 0.7565(6) 0.44108(14) 0.0291(8) Uani 1 1 d . . . . .
 H14A H 0.6201 0.8517 0.4240 0.035 Uiso 1 1 calc R . . . .
 H14B H 0.6481 0.6166 0.4489 0.035 Uiso 1 1 calc R . . . .
 C15 C 0.9363(3) 1.1827(6) 0.43475(14) 0.0295(8) Uani 1 1 d . . . . .
 H15A H 0.9970 1.1932 0.4642 0.035 Uiso 1 1 calc R . . . .
 H15B H 0.9041 1.3272 0.4285 0.035 Uiso 1 1 calc R . . . .
 C16 C 0.9641(2) 1.0950(6) 0.38374(14) 0.0294(8) Uani 1 1 d . . . . .
 H16A H 0.9495 1.2063 0.3558 0.035 Uiso 1 1 calc R . . . .
 H16B H 1.0366 1.0577 0.3912 0.035 Uiso 1 1 calc R . . . .
 C17 C 0.8976(2) 0.8869(6) 0.36613(13) 0.0272(7) Uani 1 1 d . . . . .
 H17 H 0.9361 0.7574 0.3831 0.033 Uiso 1 1 calc R . . . .
 C18 C 0.9683(3) 0.8611(9) 0.28847(16) 0.0472(12) Uani 1 1 d . . . . .
 H18A H 1.0171 0.9571 0.3121 0.057 Uiso 1 1 calc R . . . .
 H18B H 0.9973 0.7132 0.2924 0.057 Uiso 1 1 calc R . . . .
 C19 C 0.9612(3) 0.9319(14) 0.23450(18) 0.080(2) Uani 1 1 d . . . . .
 H19A H 1.0181 0.8656 0.2229 0.096 Uiso 1 1 calc R . . . .
 H19B H 0.9717 1.0909 0.2351 0.096 Uiso 1 1 calc R . . . .
 C20 C 0.8263(5) 0.6635(9) 0.19342(18) 0.0640(15) Uani 1 1 d . . . . .
 H20A H 0.8827 0.5585 0.2015 0.077 Uiso 1 1 calc R . . . .
 H20B H 0.7850 0.6310 0.1578 0.077 Uiso 1 1 calc R . . . .
 C21 C 0.7603(3) 0.6332(7) 0.23360(14) 0.0335(8) Uani 1 1 d . . . . .
 H21 H 0.7080 0.7499 0.2272 0.040 Uiso 1 1 calc R . . . .
 C22 C 0.8200(4) 0.6486(7) 0.29139(16) 0.0398(10) Uani 1 1 d D . . . .
 C23 C 0.9490(3) 0.8860(7) 0.10680(14) 0.0334(8) Uani 1 1 d . . . . .
 C24 C 1.0404(3) 0.9952(7) 0.10670(14) 0.0347(8) Uani 1 1 d . . . . .
 H24 H 1.0547 1.1324 0.1231 0.042 Uiso 1 1 calc R . . . .
 C25 C 1.1097(3) 0.8971(7) 0.08185(14) 0.0361(9) Uani 1 1 d . . . . .
 H25 H 1.1704 0.9705 0.0812 0.043 Uiso 1 1 calc R . . . .
 C26 C 1.0900(3) 0.6917(7) 0.05797(14) 0.0372(9) Uani 1 1 d . . . . .
 C27 C 0.9998(3) 0.5843(7) 0.05917(14) 0.0381(9) Uani 1 1 d . . . . .
 H27 H 0.9866 0.4455 0.0434 0.046 Uiso 1 1 calc R . . . .
 C28 C 0.9287(3) 0.6782(7) 0.08320(15) 0.0382(9) Uani 1 1 d . . . . .
 H28 H 0.8682 0.6039 0.0836 0.046 Uiso 1 1 calc R . . . .
 C29 C 1.1663(4) 0.5871(10) 0.03077(18) 0.0592(14) Uani 1 1 d . . . . .
 H29A H 1.1600 0.4290 0.0316 0.089 Uiso 1 1 calc GR . . . .
 H29B H 1.2348 0.6296 0.0491 0.089 Uiso 1 1 calc GR . . . .
 H29C H 1.1525 0.6365 -0.0057 0.089 Uiso 1 1 calc GR . . . .
 C30 C 0.7062(3) 0.4152(8) 0.22538(17) 0.0467(11) Uani 1 1 d . . . . .
 H30A H 0.7321 0.2985 0.2482 0.056 Uiso 0.500(18) 1 calc R . P A 2
 H30 H 0.7444 0.2865 0.2258 0.056 Uiso 0.500(18) 1 calc R . P A 1
 C35 C 0.4426(5) -0.2242(11) 0.0589(3) 0.0858(17) Uani 1 1 d . U . . .
 H35 H 0.4598 -0.3468 0.0810 0.103 Uiso 0.51(2) 1 calc R . P B 1
 H35A H 0.4962 -0.3157 0.0762 0.103 Uiso 0.49(2) 1 calc R . P B 2
 C36 C 0.4067(4) -0.2449(10) 0.0048(2) 0.0755(16) Uani 1 1 d . U . . .
 H36 H 0.4183 -0.3746 -0.0123 0.091 Uiso 1 1 calc R . . . .
 C37 C 0.3539(3) -0.0748(9) -0.02398(18) 0.0495(12) Uani 1 1 d . . . . .
 H37 H 0.3287 -0.0892 -0.0607 0.059 Uiso 1 1 calc R . . . .
 C38 C 0.3375(3) 0.1195(9) 0.00118(17) 0.0478(11) Uani 1 1 d . . . . .
 H38 H 0.3020 0.2360 -0.0186 0.057 Uiso 1 1 calc R . . . .
 C39 C 0.3738(5) 0.1391(10) 0.0554(2) 0.083(2) Uani 1 1 d . . . . .
 H39 H 0.3485 0.2440 0.0753 0.100 Uiso 0.51(2) 1 calc R . P B 1
 H39A H 0.3832 0.2800 0.0703 0.100 Uiso 0.49(2) 1 calc R . P B 2
 C42 C 0.2768(4) 0.3697(10) 0.1879(2) 0.0644(15) Uani 1 1 d . . . . .
 H42 H 0.3131 0.4460 0.1671 0.077 Uiso 0.508(16) 1 calc R . P C 1
 H42A H 0.2868 0.3736 0.1535 0.077 Uiso 0.492(16) 1 calc R . P C 2
 C43 C 0.1972(4) 0.4689(10) 0.20129(19) 0.0591(14) Uani 1 1 d . . . . .
 H43 H 0.1612 0.5811 0.1800 0.071 Uiso 1 1 calc R . . . .
 C44 C 0.1692(5) 0.4022(11) 0.2472(2) 0.0758(17) Uani 1 1 d . . . . .
 H44 H 0.1141 0.4717 0.2565 0.091 Uiso 1 1 calc R . . . .
 C45 C 0.2191(4) 0.2407(10) 0.2788(2) 0.0613(14) Uani 1 1 d . . . . .
 H45 H 0.2152 0.2219 0.3140 0.074 Uiso 0.50(3) 1 calc R . P D 1
 H45A H 0.1878 0.1676 0.3023 0.074 Uiso 0.50(3) 1 calc R . P D 2
 C47 C 0.5187(3) 1.1542(9) 0.68465(16) 0.0488(12) Uani 1 1 d . . . . .
 H47A H 0.5097 1.2924 0.6657 0.073 Uiso 1 1 calc GR . . . .
 H47B H 0.5884 1.1424 0.7054 0.073 Uiso 1 1 calc GR . . . .
 H47C H 0.4727 1.1477 0.7079 0.073 Uiso 1 1 calc GR . . . .
 C48 C 0.7299(3) 1.0919(6) 0.35826(14) 0.0308(8) Uani 1 1 d . . . . .
 H48A H 0.7673 1.2236 0.3542 0.046 Uiso 1 1 calc GR . . . .
 H48B H 0.6773 1.1274 0.3764 0.046 Uiso 1 1 calc GR . . . .
 H48C H 0.6989 1.0314 0.3237 0.046 Uiso 1 1 calc GR . . . .
 C31B C 0.5965(7) 0.3995(15) 0.2169(4) 0.037(3) Uani 0.500(18) 1 d . . P A 1
 H31B H 0.5592 0.5297 0.2080 0.045 Uiso 0.500(18) 1 calc R . P A 1
 C32B C 0.5358(5) 0.1930(14) 0.2209(3) 0.032(2) Uani 0.477(9) 1 d . . P A 1
 H32A H 0.5822 0.0679 0.2297 0.038 Uiso 0.477(9) 1 calc R . P A 1
 H32B H 0.5004 0.2102 0.2493 0.038 Uiso 0.477(9) 1 calc R . P A 1
 C33 C 0.5168(5) 0.0205(16) 0.1352(3) 0.038(2) Uani 0.496(10) 1 d . . P B 1
 H33A H 0.5797 0.0967 0.1337 0.046 Uiso 0.496(10) 1 calc R . P B 1
 H33B H 0.5357 -0.1241 0.1509 0.046 Uiso 0.496(10) 1 calc R . P B 1
 C34 C 0.4519(9) -0.0101(17) 0.0788(3) 0.036(3) Uani 0.51(2) 1 d . . P B 1
 C40 C 0.3763(6) 0.0096(16) 0.1797(3) 0.038(2) Uani 0.502(10) 1 d . . P C 1
 H40A H 0.4027 -0.1131 0.2033 0.046 Uiso 0.502(10) 1 calc R . P C 1
 H40B H 0.3380 -0.0495 0.1457 0.046 Uiso 0.502(10) 1 calc R . P C 1
 C41B C 0.3065(6) 0.1554(15) 0.2045(3) 0.033(3) Uani 0.492(16) 1 d . . P C 1
 C46B C 0.2825(10) 0.091(3) 0.2520(6) 0.046(4) Uani 0.50(3) 1 d . . P C 1
 H46B H 0.305(7) -0.059(18) 0.268(4) 0.055 Uiso 0.50(3) 1 d R . P D 1
 C31 C 0.6224(6) 0.3830(14) 0.1866(4) 0.034(3) Uani 0.500(18) 1 d . . P A 2
 H31 H 0.5927 0.5065 0.1674 0.040 Uiso 0.500(18) 1 calc R . P A 2
 C32 C 0.5724(5) 0.1671(13) 0.1713(3) 0.035(2) Uani 0.523(9) 1 d . . P A 2
 H32C H 0.5787 0.1310 0.1356 0.041 Uiso 0.523(9) 1 calc R . P A 2
 H32D H 0.6099 0.0554 0.1953 0.041 Uiso 0.523(9) 1 calc R . P A 2
 C33B C 0.4164(6) -0.0451(13) 0.1508(3) 0.036(2) Uani 0.504(10) 1 d . . P B 2
 H33C H 0.3508 -0.0587 0.1601 0.043 Uiso 0.504(10) 1 calc R . P B 2
 H33D H 0.4592 -0.1682 0.1670 0.043 Uiso 0.504(10) 1 calc R . P B 2
 C34B C 0.3994(7) -0.0596(13) 0.0921(4) 0.031(3) Uani 0.49(2) 1 d . . P B 2
 C40B C 0.4554(6) 0.1907(16) 0.2292(3) 0.038(2) Uani 0.498(10) 1 d . . P C 2
 H40C H 0.4764 0.0572 0.2499 0.046 Uiso 0.498(10) 1 calc R . P C 2
 H40D H 0.5025 0.3080 0.2449 0.046 Uiso 0.498(10) 1 calc R . P C 2
 C41 C 0.3479(6) 0.2530(15) 0.2329(4) 0.037(3) Uani 0.508(16) 1 d . . P C 2
 C46 C 0.3133(10) 0.186(3) 0.2762(6) 0.045(4) Uani 0.50(3) 1 d . . P C 2
 H46 H 0.3554 0.1033 0.3033 0.055 Uiso 0.50(3) 1 calc R . P D 2
 H13A H 0.792(2) 0.603(4) 0.4160(13) 0.020(9) Uiso 1 1 d D . . . .
 H13B H 0.705(2) 0.648(6) 0.3710(10) 0.030(10) Uiso 1 1 d D . . . .
 H22A H 0.868(3) 0.535(7) 0.298(2) 0.083(19) Uiso 1 1 d D . . . .
 H22B H 0.776(3) 0.617(9) 0.3133(15) 0.059(15) Uiso 1 1 d 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 O1 1.431(3) . ?
 S1 O2 1.410(4) . ?
 S1 N2 1.626(3) . ?
 S1 C23 1.755(4) . ?
 O3 C3 1.377(4) . ?
 O3 C47 1.429(6) . ?
 N1 C17 1.479(4) . ?
 N1 C18 1.455(5) . ?
 N1 C22 1.463(5) . ?
 N2 C19 1.453(5) . ?
 N2 C20 1.444(6) . ?
 N3 C32B 1.419(7) . ?
 N3 C33 1.541(9) . ?
 N3 C40 1.499(8) . ?
 N3 C32 1.473(7) . ?
 N3 C33B 1.392(9) . ?
 N3 C40B 1.525(8) . ?
 C1 C2 1.383(5) . ?
 C1 C6 1.409(5) . ?
 C2 C3 1.382(6) . ?
 C3 C4 1.381(5) . ?
 C4 C5 1.406(5) . ?
 C5 C6 1.394(5) . ?
 C5 C10 1.516(5) . ?
 C6 C7 1.516(5) . ?
 C7 C8 1.535(5) . ?
 C7 C14 1.529(5) . ?
 C8 C9 1.520(4) . ?
 C8 C11 1.526(5) . ?
 C9 C10 1.518(5) . ?
 C11 C12 1.545(4) . ?
 C11 C15 1.526(5) . ?
 C12 C13 1.534(5) . ?
 C12 C17 1.562(5) . ?
 C12 C48 1.531(5) . ?
 C13 C14 1.542(5) . ?
 C15 C16 1.545(5) . ?
 C16 C17 1.545(5) . ?
 C18 C19 1.437(6) . ?
 C20 C21 1.529(6) . ?
 C21 C22 1.513(5) . ?
 C21 C30 1.494(6) . ?
 C23 C24 1.392(5) . ?
 C23 C28 1.393(6) . ?
 C24 C25 1.384(5) . ?
 C25 C26 1.382(6) . ?
 C26 C27 1.380(6) . ?
 C26 C29 1.511(6) . ?
 C27 C28 1.379(6) . ?
 C30 C31B 1.437(10) . ?
 C30 C31 1.324(9) . ?
 C35 C36 1.366(8) . ?
 C35 C34 1.387(11) . ?
 C35 C34B 1.517(11) . ?
 C36 C37 1.361(7) . ?
 C37 C38 1.385(7) . ?
 C38 C39 1.369(6) . ?
 C39 C34 1.402(10) . ?
 C39 C34B 1.516(11) . ?
 C42 C43 1.340(7) . ?
 C42 C41B 1.391(10) . ?
 C42 C41 1.488(10) . ?
 C43 C44 1.387(8) . ?
 C44 C45 1.340(8) . ?
 C45 C46B 1.516(14) . ?
 C45 C46 1.323(10) . ?
 C31B C32B 1.507(12) . ?
 C33 C34 1.513(10) . ?
 C40 C41B 1.532(12) . ?
 C41B C46B 1.395(13) . ?
 C31 C32 1.476(11) . ?
 C33B C34B 1.477(13) . ?
 C40B C41 1.515(11) . ?
 C41 C46 1.370(13) . ?

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
 O1 S1 N2 106.2(2) . . ?
 O1 S1 C23 108.0(2) . . ?
 O2 S1 O1 120.1(3) . . ?
 O2 S1 N2 107.3(2) . . ?
 O2 S1 C23 107.2(2) . . ?
 N2 S1 C23 107.49(18) . . ?
 C3 O3 C47 116.5(3) . . ?
 C18 N1 C17 111.2(3) . . ?
 C18 N1 C22 109.5(3) . . ?
 C22 N1 C17 111.2(3) . . ?
 C19 N2 S1 114.4(3) . . ?
 C20 N2 S1 118.6(3) . . ?
 C20 N2 C19 116.8(4) . . ?
 C32B N3 C33 108.3(5) . . ?
 C32B N3 C40 111.6(5) . . ?
 C40 N3 C33 106.4(5) . . ?
 C32 N3 C40B 107.6(5) . . ?
 C33B N3 C32 113.8(5) . . ?
 C33B N3 C40B 112.3(5) . . ?
 C2 C1 C6 121.5(4) . . ?
 C3 C2 C1 120.3(4) . . ?
 O3 C3 C2 115.5(3) . . ?
 O3 C3 C4 124.8(4) . . ?
 C4 C3 C2 119.7(4) . . ?
 C3 C4 C5 120.3(4) . . ?
 C4 C5 C10 117.3(3) . . ?
 C6 C5 C4 120.8(3) . . ?
 C6 C5 C10 121.9(3) . . ?
 C1 C6 C7 121.5(3) . . ?
 C5 C6 C1 117.5(3) . . ?
 C5 C6 C7 121.0(3) . . ?
 C6 C7 C8 112.4(3) . . ?
 C6 C7 C14 114.4(3) . . ?
 C14 C7 C8 111.0(3) . . ?
 C9 C8 C7 109.2(3) . . ?
 C9 C8 C11 113.5(3) . . ?
 C11 C8 C7 108.3(3) . . ?
 C10 C9 C8 110.7(3) . . ?
 C5 C10 C9 113.5(3) . . ?
 C8 C11 C12 114.3(2) . . ?
 C8 C11 C15 119.1(3) . . ?
 C15 C11 C12 105.1(3) . . ?
 C11 C12 C17 98.8(2) . . ?
 C13 C12 C11 106.1(3) . . ?
 C13 C12 C17 117.6(3) . . ?
 C48 C12 C11 112.8(3) . . ?
 C48 C12 C13 111.0(3) . . ?
 C48 C12 C17 109.9(3) . . ?
 C12 C13 C14 113.5(3) . . ?
 C7 C14 C13 113.1(3) . . ?
 C11 C15 C16 103.9(3) . . ?
 C17 C16 C15 106.7(3) . . ?
 N1 C17 C12 116.7(3) . . ?
 N1 C17 C16 111.3(3) . . ?
 C16 C17 C12 103.6(3) . . ?
 C19 C18 N1 118.3(3) . . ?
 C18 C19 N2 118.7(4) . . ?
 N2 C20 C21 112.8(4) . . ?
 C22 C21 C20 113.9(4) . . ?
 C30 C21 C20 110.5(4) . . ?
 C30 C21 C22 108.4(3) . . ?
 N1 C22 C21 116.2(3) . . ?
 C24 C23 S1 119.9(3) . . ?
 C24 C23 C28 120.3(4) . . ?
 C28 C23 S1 119.8(3) . . ?
 C25 C24 C23 119.3(4) . . ?
 C26 C25 C24 120.9(4) . . ?
 C25 C26 C29 120.3(4) . . ?
 C27 C26 C25 119.1(4) . . ?
 C27 C26 C29 120.7(4) . . ?
 C28 C27 C26 121.5(4) . . ?
 C27 C28 C23 119.0(4) . . ?
 C31B C30 C21 121.6(5) . . ?
 C31 C30 C21 122.0(5) . . ?
 C36 C35 C34 116.2(6) . . ?
 C36 C35 C34B 123.3(5) . . ?
 C37 C36 C35 119.6(5) . . ?
 C36 C37 C38 120.4(4) . . ?
 C39 C38 C37 119.6(5) . . ?
 C38 C39 C34 115.3(5) . . ?
 C38 C39 C34B 122.6(6) . . ?
 C43 C42 C41B 121.5(6) . . ?
 C43 C42 C41 114.2(6) . . ?
 C42 C43 C44 119.2(5) . . ?
 C45 C44 C43 122.1(5) . . ?
 C44 C45 C46B 114.2(6) . . ?
 C46 C45 C44 119.6(7) . . ?
 C30 C31B C32B 126.4(7) . . ?
 N3 C32B C31B 110.4(6) . . ?
 C34 C33 N3 114.0(6) . . ?
 C35 C34 C39 116.7(7) . . ?
 C35 C34 C33 116.7(7) . . ?
 C39 C34 C33 122.0(7) . . ?
 N3 C40 C41B 107.4(7) . . ?
 C42 C41B C40 124.4(7) . . ?
 C42 C41B C46B 114.7(8) . . ?
 C46B C41B C40 120.1(8) . . ?
 C41B C46B C45 120.6(9) . . ?
 C30 C31 C32 125.4(7) . . ?
 N3 C32 C31 116.2(7) . . ?
 N3 C33B C34B 113.2(7) . . ?
 C39 C34B C35 103.1(8) . . ?
 C33B C34B C35 129.3(6) . . ?
 C33B C34B C39 123.2(6) . . ?
 C41 C40B N3 112.9(6) . . ?
 C42 C41 C40B 120.5(7) . . ?
 C46 C41 C42 119.7(7) . . ?
 C46 C41 C40B 119.6(8) . . ?
 C45 C46 C41 118.9(9) . . ?


_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  1.376
_oxdiff_exptl_absorpt_empirical_full_min  0.329
# start Validation Reply Form
_vrf_PLAT915_hw0423
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         44 %     
RESPONSE: the reason for the generation of alert level B can be 
            explained by the fact as follows: the compound contain 
            chiral centers, but we collected the crystal data in the 
          usual way. This kind of collection method could not generate 
             alert level B in the past, but which began to occur after the 
              crystallographic society modified the check standard 
              in Dedember of 2019.
;
# end Validation Reply Form