# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2h
_database_code_depnum_ccdc_archive 'CCDC 2175759'
loop_
_audit_author_name
_audit_author_address
'Nikolay Shcherbakov'
;SPBU
Russia
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N2 O2 S'
_chemical_formula_sum            'C31 H28 N2 O2 S'
_chemical_formula_weight         492.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H28 N2 O2 S'
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/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                   9.41500(10)
_cell_length_b                   29.9165(4)
_cell_length_c                   9.16980(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.0470(10)
_cell_angle_gamma                90
_cell_volume                     2582.37(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      69.0360
_cell_measurement_theta_min      2.9300
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.493
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -37.00   0.50    0.53    --  -35.49  17.00 -72.00   62
  2  ω    -31.00  38.00   0.50    0.53    --  -35.49  17.00 -72.00  138
  3  ω   -111.00 -55.00   0.50    0.53    --  -35.49 -17.00 118.00  112
  4  ω     72.00 110.00   0.50    0.53    --   35.49  17.00 -72.00   76
  5  ω     23.00  83.00   0.50    3.00    --  100.00 -17.00 118.00  120
  6  ω     85.00 127.00   0.50    3.00    --  100.00  17.00 -72.00   84
  7  ω    -49.00 -15.00   0.50    0.53    --  -35.49 138.00  30.00   68
  8  ω    -51.00 -24.00   0.50    0.53    --  -35.49 138.00-150.00   54
  9  ω    -65.00  33.00   0.50    0.53    --  -35.49  77.00   0.00  196
 10  ω   -104.00 -50.00   0.50    0.53    --  -35.49 -32.00 -60.00  108
 11  ω    -93.00 -62.00   0.50    0.53    --  -35.49 138.00-150.00   62
 12  ω    -87.00 -62.00   0.50    0.53    --  -35.49 138.00  60.00   50
 13  ω    -45.00 -20.00   0.50    0.53    --  -35.49 -32.00 -60.00   50
 14  ω    -93.00 -68.00   0.50    0.53    --  -35.49 138.00  30.00   50
 15  ω    -26.00   0.00   0.50    0.53    --   35.49 -65.00  60.00   52
 16  ω      4.00  30.00   0.50    0.53    --   35.49 -65.00  60.00   52
 17  ω     46.00  93.00   0.50    0.53    --   35.49-138.00-120.00   94
 18  ω     31.00  56.00   0.50    0.53    --   35.49  43.00 -60.00   50
 19  ω    -33.00  10.00   0.50    0.53    --   35.49 -43.00 -30.00   86
 20  ω     25.00  56.00   0.50    0.53    --   35.49 -43.00 -30.00   62
 21  ω     35.00  60.00   0.50    0.53    --   35.49 -65.00  60.00   50
 22  ω     12.00  38.00   0.50    0.53    --   35.49 -17.00 118.00   52
 23  ω     26.00  57.00   0.50    3.00    --  100.00 -86.00-150.00   62
 24  ω     84.00 157.00   0.50    3.00    --  100.00  53.00  90.00  146
 25  ω     28.00  91.00   0.50    3.00    --  100.00 -30.00-150.00  126
 26  ω     61.00 127.00   0.50    3.00    --  100.00 -69.00 -90.00  132
 27  ω     78.00 107.00   0.50    3.00    --  100.00-125.00  60.00   58
 28  ω     47.00 107.00   0.50    3.00    --  100.00 -45.00-120.00  120
 29  ω     72.00 121.00   0.50    3.00    --  100.00  22.00  30.00   98
 30  ω     72.00  98.00   0.50    3.00    --  100.00-149.00 120.00   52
 31  ω     61.00 123.00   0.50    3.00    --  100.00 -53.00 -60.00  124
 32  ω    103.00 135.00   0.50    3.00    --  100.00  91.00-180.00   64
 33  ω     22.00  63.00   0.50    3.00    --  100.00 -91.00  90.00   82
 34  ω     53.00 103.00   0.50    3.00    --  100.00-107.00  60.00  100
 35  ω     32.00  71.00   0.50    3.00    --  100.00-149.00 120.00   78
 36  ω     78.00 122.00   0.50    3.00    --  100.00 -86.00-150.00   88
 37  ω     75.00 100.00   0.50    3.00    --  100.00-125.00-150.00   50
 38  ω     90.00 129.00   0.50    3.00    --  100.00  30.00 150.00   78
 39  ω     99.00 124.00   0.50    3.00    --  100.00  53.00 120.00   50
 40  ω     85.00 155.00   0.50    3.00    --  100.00  91.00 -60.00  140
 41  ω    113.00 156.00   0.50    3.00    --  100.00  37.00  30.00   86
 42  ω     92.00 117.00   0.50    3.00    --  100.00 -53.00 150.00   50
 43  ω     32.00  82.00   0.50    3.00    --  100.00 -69.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1238825000
_diffrn_orient_matrix_UB_12      0.0108402000
_diffrn_orient_matrix_UB_13      -0.1017896000
_diffrn_orient_matrix_UB_21      -0.1056729000
_diffrn_orient_matrix_UB_22      0.0046411000
_diffrn_orient_matrix_UB_23      -0.1292922000
_diffrn_orient_matrix_UB_31      -0.0168788000
_diffrn_orient_matrix_UB_32      0.0501191000
_diffrn_orient_matrix_UB_33      0.0338863000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4113
_reflns_number_total             4597
_reflns_odcompleteness_completeness 88.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.049
_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)+(0.0452P)²+0.8553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0936
_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:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C00T(H00P,H00R,H00T), C010(H01A,H01B,H01C)
;
_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
S001 S 0.45952(4) 0.32113(2) 0.22215(4) 0.02357(11) Uani 1 1 d . . . . .
O002 O 0.42582(12) 0.36780(3) 0.22529(11) 0.0266(2) Uani 1 1 d . . . . .
O003 O 0.49285(14) 0.29962(4) 0.08786(11) 0.0340(3) Uani 1 1 d . . . . .
N004 N 0.55917(13) 0.33237(4) 0.57861(12) 0.0206(3) Uani 1 1 d . . . . .
N005 N 0.60070(13) 0.31505(4) 0.32984(13) 0.0215(3) Uani 1 1 d . . . . .
C006 C 0.73322(15) 0.40943(5) 0.31732(15) 0.0198(3) Uani 1 1 d . . . . .
C007 C 0.67078(14) 0.38902(5) 0.44825(15) 0.0193(3) Uani 1 1 d . . . . .
C008 C 0.60673(15) 0.34404(5) 0.45414(15) 0.0195(3) Uani 1 1 d . . . . .
C009 C 0.58231(15) 0.37132(5) 0.67655(15) 0.0198(3) Uani 1 1 d . . . . .
C00A C 0.70697(15) 0.44968(5) 0.64006(14) 0.0197(3) Uani 1 1 d . . . . .
C00B C 0.65582(14) 0.40628(4) 0.58313(15) 0.0188(3) Uani 1 1 d . . . . .
C00C C 0.43439(15) 0.38699(4) 0.72255(15) 0.0198(3) Uani 1 1 d . . . . .
C00D C 0.69390(16) 0.45244(5) 0.27457(16) 0.0232(3) Uani 1 1 d . . . . .
H00D H 0.6303 0.4691 0.3326 0.028 Uiso 1 1 calc R U . . .
C00E C 0.84628(16) 0.46298(5) 0.61470(16) 0.0245(3) Uani 1 1 d . . . . .
H00E H 0.9067 0.4440 0.5606 0.029 Uiso 1 1 calc R U . . .
C00F C 0.39012(16) 0.38554(5) 0.86573(16) 0.0237(3) Uani 1 1 d . . . . .
H00F H 0.4535 0.3753 0.9402 0.028 Uiso 1 1 calc R U . . .
C00G C 0.82975(16) 0.38589(5) 0.23232(16) 0.0243(3) Uani 1 1 d . . . . .
H00G H 0.8581 0.3566 0.2600 0.029 Uiso 1 1 calc R U . . .
C00H C 0.34138(16) 0.40356(5) 0.61544(16) 0.0236(3) Uani 1 1 d . . . . .
H00H H 0.3714 0.4055 0.5173 0.028 Uiso 1 1 calc R U . . .
C00I C 0.74668(17) 0.47121(5) 0.14794(16) 0.0275(3) Uani 1 1 d . . . . .
H00I H 0.7172 0.5003 0.1186 0.033 Uiso 1 1 calc R U . . .
C00J C 0.67234(17) 0.51928(5) 0.77019(17) 0.0283(3) Uani 1 1 d . . . . .
H00J H 0.6121 0.5388 0.8224 0.034 Uiso 1 1 calc R U . . .
C00K C 0.89819(17) 0.50344(5) 0.66713(16) 0.0282(3) Uani 1 1 d . . . . .
H00K H 0.9941 0.5116 0.6508 0.034 Uiso 1 1 calc R U . . .
C00L C 0.88438(17) 0.40531(5) 0.10725(17) 0.0272(3) Uani 1 1 d . . . . .
H00L H 0.9512 0.3893 0.0509 0.033 Uiso 1 1 calc R U . . .
C00M C 0.62101(16) 0.47815(5) 0.72139(17) 0.0257(3) Uani 1 1 d . . . . .
H00M H 0.5269 0.4693 0.7435 0.031 Uiso 1 1 calc R U . . .
C00N C 0.81049(17) 0.53180(5) 0.74294(17) 0.0275(3) Uani 1 1 d . . . . .
H00N H 0.8452 0.5599 0.7763 0.033 Uiso 1 1 calc R U . . .
C00O C 0.25368(18) 0.39901(5) 0.90131(16) 0.0277(3) Uani 1 1 d . . . . .
H00O H 0.2241 0.3976 0.9997 0.033 Uiso 1 1 calc R U . . .
C00P C 0.31906(17) 0.29134(5) 0.30166(16) 0.0264(3) Uani 1 1 d . . . . .
C00Q C 0.84228(17) 0.44759(5) 0.06442(16) 0.0282(3) Uani 1 1 d . . . . .
H00Q H 0.8787 0.4605 -0.0219 0.034 Uiso 1 1 calc R U . . .
C00R C 0.67920(16) 0.35702(5) 0.80370(16) 0.0257(3) Uani 1 1 d . . . . .
H00A H 0.6339 0.3328 0.8577 0.039 Uiso 1 1 calc R U . . .
H00B H 0.6957 0.3825 0.8689 0.039 Uiso 1 1 calc R U . . .
H00C H 0.7701 0.3466 0.7660 0.039 Uiso 1 1 calc R U . . .
C00S C 0.16092(17) 0.41447(5) 0.79438(18) 0.0287(3) Uani 1 1 d . . . . .
H00S H 0.0672 0.4232 0.8185 0.034 Uiso 1 1 calc R U . . .
C00T C 0.65431(18) 0.26917(5) 0.35210(17) 0.0282(3) Uani 1 1 d . . . . .
H00P H 0.5983 0.2543 0.4269 0.042 Uiso 1 1 calc R U . . .
H00R H 0.7542 0.2703 0.3838 0.042 Uiso 1 1 calc R U . . .
H00T H 0.6460 0.2525 0.2604 0.042 Uiso 1 1 calc R U . . .
C00U C 0.22502(19) 0.31389(6) 0.39064(18) 0.0334(4) Uani 1 1 d . . . . .
H00U H 0.2331 0.3453 0.4040 0.040 Uiso 1 1 calc R U . . .
C00V C 0.20597(17) 0.41721(5) 0.65073(17) 0.0281(3) Uani 1 1 d . . . . .
H00V H 0.1435 0.4285 0.5769 0.034 Uiso 1 1 calc R U . . .
C00W C 0.30670(19) 0.24556(5) 0.27860(19) 0.0345(4) Uani 1 1 d . . . . .
H00W H 0.3699 0.2303 0.2160 0.041 Uiso 1 1 calc R U . . .
C00X C 0.10670(19) 0.24405(6) 0.4419(2) 0.0405(4) Uani 1 1 d . . . . .
C00Y C 0.1194(2) 0.29009(6) 0.45965(19) 0.0390(4) Uani 1 1 d . . . . .
H00Y H 0.0545 0.3054 0.5200 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.2000(2) 0.22264(6) 0.3492(2) 0.0427(5) Uani 1 1 d . . . . .
H00Z H 0.1903 0.1914 0.3337 0.051 Uiso 1 1 calc R U . . .
C010 C -0.0027(2) 0.21791(8) 0.5255(3) 0.0570(6) Uani 1 1 d . . . . .
H01A H 0.0450 0.2005 0.6025 0.085 Uiso 1 1 calc R U . . .
H01B H -0.0536 0.1977 0.4588 0.085 Uiso 1 1 calc R U . . .
H01C H -0.0702 0.2386 0.5693 0.085 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
S001 O002 1.4323(10) . ?
S001 O003 1.4293(11) . ?
S001 N005 1.6514(13) . ?
S001 C00P 1.7635(16) . ?
N004 C008 1.2821(18) . ?
N004 C009 1.4848(17) . ?
N005 C008 1.4326(18) . ?
N005 C00T 1.4754(18) . ?
C006 C007 1.4784(19) . ?
C006 C00D 1.393(2) . ?
C006 C00G 1.398(2) . ?
C007 C008 1.4760(19) . ?
C007 C00B 1.350(2) . ?
C009 C00B 1.5258(19) . ?
C009 C00C 1.536(2) . ?
C009 C00R 1.5283(19) . ?
C00A C00B 1.4769(19) . ?
C00A C00E 1.394(2) . ?
C00A C00M 1.400(2) . ?
C00C C00F 1.385(2) . ?
C00C C00H 1.395(2) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.390(2) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.388(2) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.391(2) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.393(2) . ?
C00H H00H 0.9500 . ?
C00H C00V 1.383(2) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.386(2) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.393(2) . ?
C00J C00N 1.381(2) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.380(2) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.380(2) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00S 1.381(2) . ?
C00P C00U 1.390(2) . ?
C00P C00W 1.390(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00A 0.9800 . ?
C00R H00B 0.9800 . ?
C00R H00C 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00V 1.394(2) . ?
C00T H00P 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.386(2) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.387(3) . ?
C00X C00Y 1.392(3) . ?
C00X C00Z 1.390(3) . ?
C00X C010 1.512(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 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
O002 S001 N005 105.75(6) . . ?
O002 S001 C00P 108.44(7) . . ?
O003 S001 O002 120.56(6) . . ?
O003 S001 N005 106.17(7) . . ?
O003 S001 C00P 107.87(7) . . ?
N005 S001 C00P 107.38(6) . . ?
C008 N004 C009 105.96(11) . . ?
C008 N005 S001 115.39(9) . . ?
C008 N005 C00T 116.41(12) . . ?
C00T N005 S001 117.05(10) . . ?
C00D C006 C007 120.16(12) . . ?
C00D C006 C00G 118.71(13) . . ?
C00G C006 C007 121.11(13) . . ?
C008 C007 C006 125.10(12) . . ?
C00B C007 C006 129.48(13) . . ?
C00B C007 C008 105.40(12) . . ?
N004 C008 N005 122.28(12) . . ?
N004 C008 C007 115.49(12) . . ?
N005 C008 C007 122.22(12) . . ?
N004 C009 C00B 105.15(11) . . ?
N004 C009 C00C 106.37(11) . . ?
N004 C009 C00R 108.70(11) . . ?
C00B C009 C00C 111.59(11) . . ?
C00B C009 C00R 110.47(12) . . ?
C00R C009 C00C 114.04(12) . . ?
C00E C00A C00B 119.58(13) . . ?
C00E C00A C00M 118.05(13) . . ?
C00M C00A C00B 122.37(13) . . ?
C007 C00B C009 107.95(12) . . ?
C007 C00B C00A 128.40(13) . . ?
C00A C00B C009 123.54(12) . . ?
C00F C00C C009 122.74(13) . . ?
C00F C00C C00H 118.85(13) . . ?
C00H C00C C009 118.41(12) . . ?
C006 C00D H00D 119.6 . . ?
C00I C00D C006 120.73(14) . . ?
C00I C00D H00D 119.6 . . ?
C00A C00E H00E 119.4 . . ?
C00K C00E C00A 121.16(14) . . ?
C00K C00E H00E 119.4 . . ?
C00C C00F H00F 119.7 . . ?
C00C C00F C00O 120.56(14) . . ?
C00O C00F H00F 119.7 . . ?
C006 C00G H00G 119.9 . . ?
C00L C00G C006 120.17(14) . . ?
C00L C00G H00G 119.9 . . ?
C00C C00H H00H 119.7 . . ?
C00V C00H C00C 120.65(13) . . ?
C00V C00H H00H 119.7 . . ?
C00D C00I H00I 119.9 . . ?
C00Q C00I C00D 120.10(14) . . ?
C00Q C00I H00I 119.9 . . ?
C00M C00J H00J 119.9 . . ?
C00N C00J H00J 119.9 . . ?
C00N C00J C00M 120.25(14) . . ?
C00E C00K H00K 120.0 . . ?
C00N C00K C00E 120.02(14) . . ?
C00N C00K H00K 120.0 . . ?
C00G C00L H00L 119.7 . . ?
C00Q C00L C00G 120.55(14) . . ?
C00Q C00L H00L 119.7 . . ?
C00A C00M H00M 119.7 . . ?
C00J C00M C00A 120.55(14) . . ?
C00J C00M H00M 119.7 . . ?
C00J C00N H00N 120.0 . . ?
C00K C00N C00J 119.91(14) . . ?
C00K C00N H00N 120.0 . . ?
C00F C00O H00O 119.8 . . ?
C00S C00O C00F 120.36(14) . . ?
C00S C00O H00O 119.8 . . ?
C00U C00P S001 119.21(12) . . ?
C00U C00P C00W 121.01(16) . . ?
C00W C00P S001 119.75(13) . . ?
C00I C00Q H00Q 120.1 . . ?
C00L C00Q C00I 119.72(14) . . ?
C00L C00Q H00Q 120.1 . . ?
C009 C00R H00A 109.5 . . ?
C009 C00R H00B 109.5 . . ?
C009 C00R H00C 109.5 . . ?
H00A C00R H00B 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00O C00S H00S 120.3 . . ?
C00O C00S C00V 119.43(14) . . ?
C00V C00S H00S 120.3 . . ?
N005 C00T H00P 109.5 . . ?
N005 C00T H00R 109.5 . . ?
N005 C00T H00T 109.5 . . ?
H00P C00T H00R 109.5 . . ?
H00P C00T H00T 109.5 . . ?
H00R C00T H00T 109.5 . . ?
C00P C00U H00U 120.4 . . ?
C00Y C00U C00P 119.28(16) . . ?
C00Y C00U H00U 120.4 . . ?
C00H C00V C00S 120.11(14) . . ?
C00H C00V H00V 119.9 . . ?
C00S C00V H00V 119.9 . . ?
C00P C00W H00W 120.8 . . ?
C00Z C00W C00P 118.38(17) . . ?
C00Z C00W H00W 120.8 . . ?
C00Y C00X C010 120.7(2) . . ?
C00Z C00X C00Y 118.28(17) . . ?
C00Z C00X C010 121.01(19) . . ?
C00U C00Y C00X 121.05(18) . . ?
C00U C00Y H00Y 119.5 . . ?
C00X C00Y H00Y 119.5 . . ?
C00W C00Z C00X 121.95(16) . . ?
C00W C00Z H00Z 119.0 . . ?
C00X C00Z H00Z 119.0 . . ?
C00X C010 H01A 109.5 . . ?
C00X C010 H01B 109.5 . . ?
C00X C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 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
S001 N005 C008 N004 93.22(14) . . . . ?
S001 N005 C008 C007 -88.06(14) . . . . ?
S001 C00P C00U C00Y -176.46(13) . . . . ?
S001 C00P C00W C00Z 176.43(12) . . . . ?
O002 S001 N005 C008 34.44(11) . . . . ?
O002 S001 N005 C00T 177.11(10) . . . . ?
O002 S001 C00P C00U -18.94(15) . . . . ?
O002 S001 C00P C00W 163.19(12) . . . . ?
O003 S001 N005 C008 163.62(10) . . . . ?
O003 S001 N005 C00T -53.71(12) . . . . ?
O003 S001 C00P C00U -151.05(13) . . . . ?
O003 S001 C00P C00W 31.09(14) . . . . ?
N004 C009 C00B C007 0.52(15) . . . . ?
N004 C009 C00B C00A -176.04(12) . . . . ?
N004 C009 C00C C00F 115.92(14) . . . . ?
N004 C009 C00C C00H -64.43(15) . . . . ?
N005 S001 C00P C00U 94.90(13) . . . . ?
N005 S001 C00P C00W -82.96(13) . . . . ?
C006 C007 C008 N004 179.57(13) . . . . ?
C006 C007 C008 N005 0.8(2) . . . . ?
C006 C007 C00B C009 179.12(13) . . . . ?
C006 C007 C00B C00A -4.5(2) . . . . ?
C006 C00D C00I C00Q -1.6(2) . . . . ?
C006 C00G C00L C00Q -1.1(2) . . . . ?
C007 C006 C00D C00I -176.95(13) . . . . ?
C007 C006 C00G C00L 178.28(13) . . . . ?
C008 N004 C009 C00B -1.60(14) . . . . ?
C008 N004 C009 C00C 116.88(12) . . . . ?
C008 N004 C009 C00R -119.90(13) . . . . ?
C008 C007 C00B C009 0.62(15) . . . . ?
C008 C007 C00B C00A 176.96(13) . . . . ?
C009 N004 C008 N005 -179.05(12) . . . . ?
C009 N004 C008 C007 2.15(16) . . . . ?
C009 C00C C00F C00O -178.28(13) . . . . ?
C009 C00C C00H C00V 178.63(13) . . . . ?
C00A C00E C00K C00N -1.5(2) . . . . ?
C00B C007 C008 N004 -1.85(17) . . . . ?
C00B C007 C008 N005 179.35(12) . . . . ?
C00B C009 C00C C00F -129.92(14) . . . . ?
C00B C009 C00C C00H 49.73(17) . . . . ?
C00B C00A C00E C00K -179.70(13) . . . . ?
C00B C00A C00M C00J -178.49(13) . . . . ?
C00C C009 C00B C007 -114.39(13) . . . . ?
C00C C009 C00B C00A 69.05(16) . . . . ?
C00C C00F C00O C00S -0.7(2) . . . . ?
C00C C00H C00V C00S -0.1(2) . . . . ?
C00D C006 C007 C008 130.22(15) . . . . ?
C00D C006 C007 C00B -48.0(2) . . . . ?
C00D C006 C00G C00L -0.3(2) . . . . ?
C00D C00I C00Q C00L 0.3(2) . . . . ?
C00E C00A C00B C007 -47.0(2) . . . . ?
C00E C00A C00B C009 128.80(14) . . . . ?
C00E C00A C00M C00J 2.5(2) . . . . ?
C00E C00K C00N C00J 1.9(2) . . . . ?
C00F C00C C00H C00V -1.7(2) . . . . ?
C00F C00O C00S C00V -1.1(2) . . . . ?
C00G C006 C007 C008 -48.3(2) . . . . ?
C00G C006 C007 C00B 133.45(16) . . . . ?
C00G C006 C00D C00I 1.6(2) . . . . ?
C00G C00L C00Q C00I 1.1(2) . . . . ?
C00H C00C C00F C00O 2.1(2) . . . . ?
C00M C00A C00B C007 133.96(16) . . . . ?
C00M C00A C00B C009 -50.2(2) . . . . ?
C00M C00A C00E C00K -0.6(2) . . . . ?
C00M C00J C00N C00K 0.0(2) . . . . ?
C00N C00J C00M C00A -2.2(2) . . . . ?
C00O C00S C00V C00H 1.5(2) . . . . ?
C00P S001 N005 C008 -81.20(11) . . . . ?
C00P S001 N005 C00T 61.47(12) . . . . ?
C00P C00U C00Y C00X 0.4(3) . . . . ?
C00P C00W C00Z C00X -0.4(3) . . . . ?
C00R C009 C00B C007 117.63(13) . . . . ?
C00R C009 C00B C00A -58.93(17) . . . . ?
C00R C009 C00C C00F -3.88(19) . . . . ?
C00R C009 C00C C00H 175.77(13) . . . . ?
C00T N005 C008 N004 -49.69(19) . . . . ?
C00T N005 C008 C007 129.03(14) . . . . ?
C00U C00P C00W C00Z -1.4(2) . . . . ?
C00W C00P C00U C00Y 1.4(2) . . . . ?
C00Y C00X C00Z C00W 2.1(3) . . . . ?
C00Z C00X C00Y C00U -2.1(3) . . . . ?
C010 C00X C00Y C00U 175.89(16) . . . . ?
C010 C00X C00Z C00W -175.90(16) . . . . ?

_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 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phms
_database_code_depnum_ccdc_archive 'CCDC 2175839'
loop_
_audit_author_name
_audit_author_address
'Nikolay Shcherbakov'
;SPBU
Russia
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 N2 O2 S'
_chemical_formula_sum            'C25 H24 N2 O2 S'
_chemical_formula_weight         416.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H24 N2 O2 S'
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                   22.1190(2)
_cell_length_b                   9.22190(10)
_cell_length_c                   22.2350(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.0630(10)
_cell_angle_gamma                90
_cell_volume                     4286.75(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18791
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      79.4600
_cell_measurement_theta_min      4.2130
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
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    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.068
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -73.00   0.50    0.95    --  -47.35 -68.00-167.00   50
  2  ω    -66.00  25.00   0.50    0.95    --  -47.35  68.00 -34.00  182
  3  ω     45.00  95.00   0.50    0.95    --   47.35  68.00 -34.00  100
  4  ω    -18.00  64.00   0.50    0.95    --   47.35 -68.00-167.00  164
  5  ω   -177.00-143.00   0.50    3.85    -- -106.00 -68.00-167.00   68
  6  ω    -79.00 -42.00   0.50    3.85    -- -106.00  68.00 -34.00   74
  7  ω     43.00  78.00   0.50    3.85    --  113.25 -68.00-167.00   70
  8  ω     98.00 178.00   0.50    3.85    --  113.25  68.00 -34.00  160
  9  ω   -119.00 -73.00   0.50    0.95    --  -47.35-125.00   0.00   92
 10  ω   -113.00 -73.00   0.50    0.95    --  -47.35-125.00 -30.00   80
 11  ω     83.00 108.00   0.50    0.95    --   47.35 125.00  30.00   50
 12  ω    -64.00 -39.00   0.50    3.85    -- -106.00  61.00-180.00   50
 13  ω    -71.00 -44.00   0.50    3.85    -- -106.00  61.00 150.00   54
 14  ω   -142.00 -97.00   0.50    3.85    -- -106.00 -45.00 -90.00   90
 15  ω    -70.00 -43.00   0.50    3.85    -- -106.00  61.00 120.00   54
 16  ω     44.00  69.00   0.50    3.85    --  113.25 -61.00-150.00   50
 17  ω    150.00 176.00   0.50    3.85    --  113.25  15.00 -60.00   52
 18  ω    107.00 178.00   0.50    3.85    --  113.25  30.00  90.00  142
 19  ω     46.00 110.00   0.50    3.85    --  113.25-125.00-150.00  128
 20  ω     72.00 103.00   0.50    3.85    --  113.25 -77.00-150.00   62
 21  ω     45.00  70.00   0.50    3.85    --  113.25 -61.00  30.00   50
 22  ω    149.00 176.00   0.50    3.85    --  113.25  77.00-120.00   54
 23  ω     44.00  71.00   0.50    3.85    --  113.25 -61.00-120.00   54
 24  ω     96.00 137.00   0.50    3.85    --  113.25  77.00-120.00   82
 25  ω     95.00 178.00   0.50    3.85    --  113.25  77.00  60.00  166
 26  ω     44.00  96.00   0.50    3.85    --  113.25-125.00-180.00  104
 27  ω    134.00 178.00   0.50    3.85    --  113.25  45.00  30.00   88
 28  ω    101.00 129.00   0.50    3.85    --  113.25  45.00  30.00   56
 29  ω     44.00  56.50   0.50    3.85    --  113.25 -61.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400791000
_diffrn_orient_matrix_UB_12      0.0253699000
_diffrn_orient_matrix_UB_13      -0.0441701000
_diffrn_orient_matrix_UB_21      -0.0441824000
_diffrn_orient_matrix_UB_22      0.1266980000
_diffrn_orient_matrix_UB_23      -0.0320801000
_diffrn_orient_matrix_UB_31      0.0432589000
_diffrn_orient_matrix_UB_32      0.1058589000
_diffrn_orient_matrix_UB_33      0.0489358000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8023
_reflns_number_total             9056
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.039
_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)+(0.0406P)²+1.7112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0921
_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:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01D(H01E), C01E(H01F), C01G(H01Y), C01I(H01Z),
 C01J(H01M), C01K(H01N), C01L(H01), C01M(H1), C01N(H01O), C01O(H2)
2.b Idealised Me refined as rotating group:
 C015(H01P,H01Q,H01R), C016(H01S,H01T,H01U), C01B(H01V,H01W,H01X), C01C(H01B,
 H01C,H01D), C01F(H01G,H01H,H01I), C01H(H01J,H01K,H01L)
;
_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
S001 S 0.35706(2) 0.53952(3) 0.41300(2) 0.01908(8) Uani 1 1 d . . . . .
S002 S 0.41516(2) 0.43769(3) 0.85295(2) 0.01933(8) Uani 1 1 d . . . . .
O003 O 0.32262(5) 0.50493(12) 0.34802(5) 0.0303(2) Uani 1 1 d . . . . .
O004 O 0.34983(5) 0.46857(12) 0.81758(5) 0.0308(2) Uani 1 1 d . . . . .
O005 O 0.36648(5) 0.42830(10) 0.46006(5) 0.0262(2) Uani 1 1 d . . . . .
O006 O 0.46213(5) 0.54804(11) 0.85907(5) 0.0273(2) Uani 1 1 d . . . . .
N007 N 0.39362(5) 0.69707(12) 0.54297(5) 0.0181(2) Uani 1 1 d . . . . .
N008 N 0.54577(5) 0.28740(12) 0.89479(5) 0.0173(2) Uani 1 1 d . . . . .
N009 N 0.43718(5) 0.29603(12) 0.81868(5) 0.0185(2) Uani 1 1 d . . . . .
N00A N 0.31798(5) 0.67423(12) 0.43453(5) 0.0184(2) Uani 1 1 d . . . . .
C00B C 0.50243(6) 0.22036(14) 0.71981(6) 0.0163(2) Uani 1 1 d . . . . .
C00C C 0.28560(6) 0.69928(13) 0.53031(6) 0.0167(2) Uani 1 1 d . . . . .
C00D C 0.32971(6) 0.68852(13) 0.50142(6) 0.0170(2) Uani 1 1 d . . . . .
C00E C 0.50422(6) 0.27490(14) 0.83148(6) 0.0167(2) Uani 1 1 d . . . . .
C00F C 0.60286(6) 0.25975(13) 0.89328(6) 0.0156(2) Uani 1 1 d . . . . .
C00G C 0.39054(6) 0.71291(13) 0.59984(6) 0.0162(2) Uani 1 1 d . . . . .
C00H C 0.21515(6) 0.70210(14) 0.50049(6) 0.0180(2) Uani 1 1 d . . . . .
C00I C 0.32197(6) 0.72137(13) 0.60081(6) 0.0169(2) Uani 1 1 d . . . . .
C00J C 0.53274(6) 0.23531(13) 0.78935(6) 0.0158(2) Uani 1 1 d . . . . .
C00K C 0.45007(6) 0.72124(13) 0.65474(6) 0.0175(2) Uani 1 1 d . . . . .
C00L C 0.31178(6) 0.80719(15) 0.39814(6) 0.0201(3) Uani 1 1 d . . . . .
C00M C 0.60389(6) 0.22130(13) 0.82686(6) 0.0160(2) Uani 1 1 d . . . . .
C00N C 0.46374(6) 0.33290(14) 0.68553(6) 0.0195(3) Uani 1 1 d . . . . .
H00N H 0.4575 0.4174 0.7073 0.023 Uiso 1 1 calc R U . . .
C00O C 0.65762(6) 0.26637(13) 0.95292(6) 0.0166(2) Uani 1 1 d . . . . .
C00P C 0.72113(6) 0.24686(14) 0.95555(6) 0.0198(3) Uani 1 1 d . . . . .
H00P H 0.7306 0.2293 0.9175 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.64538(6) 0.29314(14) 1.01001(6) 0.0194(3) Uani 1 1 d . . . . .
H00Q H 0.6025 0.3063 1.0091 0.023 Uiso 1 1 calc R U . . .
C00R C 0.43437(6) 0.32218(15) 0.62004(6) 0.0216(3) Uani 1 1 d . . . . .
H00R H 0.4083 0.3992 0.5974 0.026 Uiso 1 1 calc R U . . .
C00S C 0.75764(6) 0.27984(14) 1.06941(6) 0.0213(3) Uani 1 1 d . . . . .
H00S H 0.7916 0.2840 1.1088 0.026 Uiso 1 1 calc R U . . .
C00T C 0.50861(6) 0.70470(14) 0.64393(6) 0.0207(3) Uani 1 1 d . . . . .
H00T H 0.5090 0.6936 0.6016 0.025 Uiso 1 1 calc R U . . .
C00U C 0.39852(6) 0.16633(15) 0.80978(6) 0.0204(3) Uani 1 1 d . . . . .
C00V C 0.48086(6) 0.08693(15) 0.62106(6) 0.0217(3) Uani 1 1 d . . . . .
H00V H 0.4866 0.0024 0.5991 0.026 Uiso 1 1 calc R U . . .
C00W C 0.18536(7) 0.82115(15) 0.46321(6) 0.0215(3) Uani 1 1 d . . . . .
H00W H 0.2105 0.9001 0.4575 0.026 Uiso 1 1 calc R U . . .
C00X C 0.77055(6) 0.25296(15) 1.01352(7) 0.0223(3) Uani 1 1 d . . . . .
H00X H 0.8135 0.2386 1.0148 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.51044(6) 0.09702(14) 0.68662(6) 0.0198(3) Uani 1 1 d . . . . .
H00Y H 0.5363 0.0194 0.7090 0.024 Uiso 1 1 calc R U . . .
C00Z C 0.56593(7) 0.72236(14) 0.75600(7) 0.0235(3) Uani 1 1 d . . . . .
H00Z H 0.6051 0.7207 0.7904 0.028 Uiso 1 1 calc R U . . .
C010 C 0.17708(6) 0.58765(14) 0.50844(6) 0.0206(3) Uani 1 1 d . . . . .
H010 H 0.1964 0.5068 0.5339 0.025 Uiso 1 1 calc R U . . .
C011 C 0.69465(6) 0.30082(14) 1.06765(6) 0.0220(3) Uani 1 1 d . . . . .
H011 H 0.6855 0.3203 1.1058 0.026 Uiso 1 1 calc R U . . .
C012 C 0.11106(6) 0.59120(15) 0.47934(6) 0.0226(3) Uani 1 1 d . . . . .
H012 H 0.0857 0.5123 0.4846 0.027 Uiso 1 1 calc R U . . .
C013 C 0.44302(6) 0.19951(15) 0.58759(6) 0.0211(3) Uani 1 1 d . . . . .
H013 H 0.4232 0.1927 0.5428 0.025 Uiso 1 1 calc R U . . .
C014 C 0.45095(7) 0.74199(15) 0.71729(6) 0.0214(3) Uani 1 1 d . . . . .
H014 H 0.4119 0.7557 0.7257 0.026 Uiso 1 1 calc R U . . .
C015 C 0.64085(6) 0.33344(16) 0.80127(7) 0.0243(3) Uani 1 1 d . . . . .
H01P H 0.6244 0.4308 0.8046 0.036 Uiso 1 1 calc R U . . .
H01Q H 0.6353 0.3121 0.7566 0.036 Uiso 1 1 calc R U . . .
H01R H 0.6864 0.3290 0.8263 0.036 Uiso 1 1 calc R U . . .
C016 C 0.63019(6) 0.06700(14) 0.82553(7) 0.0220(3) Uani 1 1 d . . . . .
H01S H 0.6741 0.0614 0.8551 0.033 Uiso 1 1 calc R U . . .
H01T H 0.6299 0.0444 0.7824 0.033 Uiso 1 1 calc R U . . .
H01U H 0.6033 -0.0029 0.8383 0.033 Uiso 1 1 calc R U . . .
C017 C 0.50877(7) 0.74277(15) 0.76740(6) 0.0239(3) Uani 1 1 d . . . . .
H017 H 0.5088 0.7575 0.8097 0.029 Uiso 1 1 calc R U . . .
C018 C 0.56595(7) 0.70416(15) 0.69370(7) 0.0244(3) Uani 1 1 d . . . . .
H018 H 0.6051 0.6915 0.6855 0.029 Uiso 1 1 calc R U . . .
C019 C 0.08209(6) 0.70970(16) 0.44255(6) 0.0231(3) Uani 1 1 d . . . . .
H019 H 0.0370 0.7121 0.4230 0.028 Uiso 1 1 calc R U . . .
C01A C 0.11925(7) 0.82440(15) 0.43456(6) 0.0232(3) Uani 1 1 d . . . . .
H01A H 0.0995 0.9055 0.4094 0.028 Uiso 1 1 calc R U . . .
C01B C 0.41826(7) 0.37733(16) 0.92889(6) 0.0240(3) Uani 1 1 d . . . . .
H01V H 0.4043 0.4554 0.9512 0.036 Uiso 1 1 calc R U . . .
H01W H 0.4622 0.3495 0.9532 0.036 Uiso 1 1 calc R U . . .
H01X H 0.3900 0.2934 0.9246 0.036 Uiso 1 1 calc R U . . .
C01C C 0.30818(7) 0.87568(15) 0.61942(7) 0.0260(3) Uani 1 1 d . . . . .
H01B H 0.3196 0.9463 0.5920 0.039 Uiso 1 1 calc R U . . .
H01C H 0.3336 0.8942 0.6639 0.039 Uiso 1 1 calc R U . . .
H01D H 0.2626 0.8847 0.6142 0.039 Uiso 1 1 calc R U . . .
C01D C 0.34476(7) 0.93114(16) 0.42605(7) 0.0247(3) Uani 1 1 d . . . . .
H01E H 0.3709 0.9300 0.4695 0.030 Uiso 1 1 calc R U . . .
C01E C 0.27287(7) 0.80850(18) 0.33486(7) 0.0276(3) Uani 1 1 d . . . . .
H01F H 0.2492 0.7246 0.3162 0.033 Uiso 1 1 calc R U . . .
C01F C 0.43146(7) 0.61340(16) 0.41653(7) 0.0244(3) Uani 1 1 d . . . . .
H01G H 0.4567 0.5398 0.4036 0.037 Uiso 1 1 calc R U . . .
H01H H 0.4545 0.6446 0.4602 0.037 Uiso 1 1 calc R U . . .
H01I H 0.4247 0.6969 0.3878 0.037 Uiso 1 1 calc R U . . .
C01G C 0.33663(6) 0.16726(18) 0.76661(7) 0.0274(3) Uani 1 1 d . . . . .
H01Y H 0.3199 0.2519 0.7426 0.033 Uiso 1 1 calc R U . . .
C01H C 0.30492(7) 0.60576(16) 0.64235(6) 0.0232(3) Uani 1 1 d . . . . .
H01J H 0.2594 0.6132 0.6377 0.035 Uiso 1 1 calc R U . . .
H01K H 0.3306 0.6212 0.6870 0.035 Uiso 1 1 calc R U . . .
H01L H 0.3138 0.5092 0.6289 0.035 Uiso 1 1 calc R U . . .
C01I C 0.42332(7) 0.04165(16) 0.84417(7) 0.0254(3) Uani 1 1 d . . . . .
H01Z H 0.4655 0.0418 0.8737 0.030 Uiso 1 1 calc R U . . .
C01J C 0.33947(8) 1.05701(17) 0.39019(8) 0.0302(3) Uani 1 1 d . . . . .
H01M H 0.3613 1.1426 0.4093 0.036 Uiso 1 1 calc R U . . .
C01K C 0.30218(7) 1.05715(18) 0.32654(8) 0.0320(3) Uani 1 1 d . . . . .
H01N H 0.2995 1.1422 0.3017 0.038 Uiso 1 1 calc R U . . .
C01L C 0.38624(8) -0.08294(18) 0.83515(8) 0.0328(3) Uani 1 1 d . . . . .
H01 H 0.4033 -0.1690 0.8578 0.039 Uiso 1 1 calc R U . . .
C01M C 0.29963(7) 0.0429(2) 0.75916(8) 0.0351(4) Uani 1 1 d . . . . .
H1 H 0.2570 0.0434 0.7305 0.042 Uiso 1 1 calc R U . . .
C01N C 0.26897(8) 0.93416(19) 0.29914(7) 0.0331(4) Uani 1 1 d . . . . .
H01O H 0.2432 0.9353 0.2556 0.040 Uiso 1 1 calc R U . . .
C01O C 0.32395(8) -0.0814(2) 0.79279(8) 0.0357(4) Uani 1 1 d . . . . .
H2 H 0.2982 -0.1660 0.7871 0.043 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
S001 O003 1.4319(10) . ?
S001 O005 1.4310(10) . ?
S001 N00A 1.6703(11) . ?
S001 C01F 1.7591(14) . ?
S002 O004 1.4303(10) . ?
S002 O006 1.4287(11) . ?
S002 N009 1.6635(11) . ?
S002 C01B 1.7579(14) . ?
N007 C00D 1.4159(16) . ?
N007 C00G 1.2966(17) . ?
N008 C00E 1.4123(16) . ?
N008 C00F 1.2995(16) . ?
N009 C00E 1.4291(15) . ?
N009 C00U 1.4458(17) . ?
N00A C00D 1.4299(16) . ?
N00A C00L 1.4507(17) . ?
C00B C00J 1.4772(17) . ?
C00B C00N 1.4016(18) . ?
C00B C00Y 1.3983(18) . ?
C00C C00D 1.3355(18) . ?
C00C C00H 1.4812(17) . ?
C00C C00I 1.5239(17) . ?
C00E C00J 1.3397(18) . ?
C00F C00M 1.5263(17) . ?
C00F C00O 1.4765(17) . ?
C00G C00I 1.5259(17) . ?
C00G C00K 1.4765(17) . ?
C00H C00W 1.4035(18) . ?
C00H C010 1.3970(19) . ?
C00I C01C 1.5400(18) . ?
C00I C01H 1.5361(18) . ?
C00J C00M 1.5270(16) . ?
C00K C00T 1.4003(19) . ?
C00K C014 1.3978(18) . ?
C00L C01D 1.389(2) . ?
C00L C01E 1.3891(19) . ?
C00M C015 1.5380(18) . ?
C00M C016 1.5411(17) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.3908(19) . ?
C00O C00P 1.3983(18) . ?
C00O C00Q 1.4035(18) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.3926(18) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.3867(18) . ?
C00R H00R 0.9500 . ?
C00R C013 1.388(2) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.385(2) . ?
C00S C011 1.3945(19) . ?
C00T H00T 0.9500 . ?
C00T C018 1.3844(19) . ?
C00U C01G 1.3918(18) . ?
C00U C01I 1.391(2) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.3924(19) . ?
C00V C013 1.3876(19) . ?
C00W H00W 0.9500 . ?
C00W C01A 1.3916(19) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.381(2) . ?
C00Z C018 1.395(2) . ?
C010 H010 0.9500 . ?
C010 C012 1.3911(19) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C019 1.390(2) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.3950(19) . ?
C015 H01P 0.9800 . ?
C015 H01Q 0.9800 . ?
C015 H01R 0.9800 . ?
C016 H01S 0.9800 . ?
C016 H01T 0.9800 . ?
C016 H01U 0.9800 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01A 1.386(2) . ?
C01A H01A 0.9500 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01D H01E 0.9500 . ?
C01D C01J 1.391(2) . ?
C01E H01F 0.9500 . ?
C01E C01N 1.392(2) . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01G H01Y 0.9500 . ?
C01G C01M 1.387(2) . ?
C01H H01J 0.9800 . ?
C01H H01K 0.9800 . ?
C01H H01L 0.9800 . ?
C01I H01Z 0.9500 . ?
C01I C01L 1.388(2) . ?
C01J H01M 0.9500 . ?
C01J C01K 1.386(2) . ?
C01K H01N 0.9500 . ?
C01K C01N 1.380(3) . ?
C01L H01 0.9500 . ?
C01L C01O 1.392(2) . ?
C01M H1 0.9500 . ?
C01M C01O 1.378(3) . ?
C01N H01O 0.9500 . ?
C01O H2 0.9500 . ?

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
O003 S001 N00A 107.48(6) . . ?
O003 S001 C01F 108.24(7) . . ?
O005 S001 O003 118.72(7) . . ?
O005 S001 N00A 106.79(6) . . ?
O005 S001 C01F 109.53(7) . . ?
N00A S001 C01F 105.27(6) . . ?
O004 S002 N009 107.39(6) . . ?
O004 S002 C01B 107.86(7) . . ?
O006 S002 O004 118.90(7) . . ?
O006 S002 N009 106.88(6) . . ?
O006 S002 C01B 109.57(7) . . ?
N009 S002 C01B 105.42(6) . . ?
C00G N007 C00D 106.46(11) . . ?
C00F N008 C00E 106.24(11) . . ?
C00E N009 S002 117.12(9) . . ?
C00E N009 C00U 116.31(10) . . ?
C00U N009 S002 117.64(9) . . ?
C00D N00A S001 115.57(9) . . ?
C00D N00A C00L 117.02(10) . . ?
C00L N00A S001 115.61(9) . . ?
C00N C00B C00J 119.20(11) . . ?
C00Y C00B C00J 122.41(11) . . ?
C00Y C00B C00N 118.39(12) . . ?
C00D C00C C00H 127.81(12) . . ?
C00D C00C C00I 106.35(11) . . ?
C00H C00C C00I 125.65(11) . . ?
N007 C00D N00A 119.15(11) . . ?
C00C C00D N007 114.37(11) . . ?
C00C C00D N00A 126.46(12) . . ?
N008 C00E N009 118.85(11) . . ?
C00J C00E N008 114.68(11) . . ?
C00J C00E N009 126.35(11) . . ?
N008 C00F C00M 113.10(10) . . ?
N008 C00F C00O 119.19(11) . . ?
C00O C00F C00M 127.71(11) . . ?
N007 C00G C00I 112.87(11) . . ?
N007 C00G C00K 119.70(12) . . ?
C00K C00G C00I 127.43(11) . . ?
C00W C00H C00C 120.03(12) . . ?
C010 C00H C00C 121.31(11) . . ?
C010 C00H C00W 118.66(12) . . ?
C00C C00I C00G 99.89(10) . . ?
C00C C00I C01C 108.39(10) . . ?
C00C C00I C01H 112.03(10) . . ?
C00G C00I C01C 109.63(11) . . ?
C00G C00I C01H 114.42(10) . . ?
C01H C00I C01C 111.76(11) . . ?
C00B C00J C00M 126.74(11) . . ?
C00E C00J C00B 126.95(11) . . ?
C00E C00J C00M 106.13(10) . . ?
C00T C00K C00G 118.51(12) . . ?
C014 C00K C00G 123.27(12) . . ?
C014 C00K C00T 118.20(12) . . ?
C01D C00L N00A 120.42(11) . . ?
C01D C00L C01E 120.45(13) . . ?
C01E C00L N00A 119.13(13) . . ?
C00F C00M C00J 99.81(10) . . ?
C00F C00M C015 112.30(10) . . ?
C00F C00M C016 110.98(10) . . ?
C00J C00M C015 108.58(10) . . ?
C00J C00M C016 113.32(10) . . ?
C015 C00M C016 111.36(11) . . ?
C00B C00N H00N 119.7 . . ?
C00R C00N C00B 120.67(12) . . ?
C00R C00N H00N 119.7 . . ?
C00P C00O C00F 123.39(12) . . ?
C00P C00O C00Q 118.21(11) . . ?
C00Q C00O C00F 118.40(11) . . ?
C00O C00P H00P 119.7 . . ?
C00X C00P C00O 120.51(13) . . ?
C00X C00P H00P 119.7 . . ?
C00O C00Q H00Q 119.3 . . ?
C011 C00Q C00O 121.30(12) . . ?
C011 C00Q H00Q 119.3 . . ?
C00N C00R H00R 119.8 . . ?
C013 C00R C00N 120.37(12) . . ?
C013 C00R H00R 119.8 . . ?
C00X C00S H00S 120.1 . . ?
C00X C00S C011 119.77(12) . . ?
C011 C00S H00S 120.1 . . ?
C00K C00T H00T 119.3 . . ?
C018 C00T C00K 121.34(13) . . ?
C018 C00T H00T 119.3 . . ?
C01G C00U N009 119.59(13) . . ?
C01I C00U N009 119.96(11) . . ?
C01I C00U C01G 120.46(13) . . ?
C00Y C00V H00V 119.8 . . ?
C013 C00V H00V 119.8 . . ?
C013 C00V C00Y 120.42(12) . . ?
C00H C00W H00W 119.7 . . ?
C01A C00W C00H 120.51(13) . . ?
C01A C00W H00W 119.7 . . ?
C00P C00X H00X 119.7 . . ?
C00S C00X C00P 120.54(12) . . ?
C00S C00X H00X 119.7 . . ?
C00B C00Y H00Y 119.7 . . ?
C00V C00Y C00B 120.64(12) . . ?
C00V C00Y H00Y 119.7 . . ?
C017 C00Z H00Z 120.1 . . ?
C017 C00Z C018 119.71(12) . . ?
C018 C00Z H00Z 120.1 . . ?
C00H C010 H010 119.7 . . ?
C012 C010 C00H 120.52(12) . . ?
C012 C010 H010 119.7 . . ?
C00Q C011 C00S 119.68(13) . . ?
C00Q C011 H011 120.2 . . ?
C00S C011 H011 120.2 . . ?
C010 C012 H012 119.9 . . ?
C019 C012 C010 120.29(13) . . ?
C019 C012 H012 119.9 . . ?
C00R C013 H013 120.3 . . ?
C00V C013 C00R 119.50(12) . . ?
C00V C013 H013 120.3 . . ?
C00K C014 H014 119.8 . . ?
C017 C014 C00K 120.44(13) . . ?
C017 C014 H014 119.8 . . ?
C00M C015 H01P 109.5 . . ?
C00M C015 H01Q 109.5 . . ?
C00M C015 H01R 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
H01P C015 H01R 109.5 . . ?
H01Q C015 H01R 109.5 . . ?
C00M C016 H01S 109.5 . . ?
C00M C016 H01T 109.5 . . ?
C00M C016 H01U 109.5 . . ?
H01S C016 H01T 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
C00Z C017 C014 120.54(13) . . ?
C00Z C017 H017 119.7 . . ?
C014 C017 H017 119.7 . . ?
C00T C018 C00Z 119.74(13) . . ?
C00T C018 H018 120.1 . . ?
C00Z C018 H018 120.1 . . ?
C012 C019 H019 120.1 . . ?
C01A C019 C012 119.79(12) . . ?
C01A C019 H019 120.1 . . ?
C00W C01A H01A 119.9 . . ?
C019 C01A C00W 120.22(12) . . ?
C019 C01A H01A 119.9 . . ?
S002 C01B H01V 109.5 . . ?
S002 C01B H01W 109.5 . . ?
S002 C01B H01X 109.5 . . ?
H01V C01B H01W 109.5 . . ?
H01V C01B H01X 109.5 . . ?
H01W C01B H01X 109.5 . . ?
C00I C01C H01B 109.5 . . ?
C00I C01C H01C 109.5 . . ?
C00I C01C H01D 109.5 . . ?
H01B C01C H01C 109.5 . . ?
H01B C01C H01D 109.5 . . ?
H01C C01C H01D 109.5 . . ?
C00L C01D H01E 120.1 . . ?
C00L C01D C01J 119.80(13) . . ?
C01J C01D H01E 120.1 . . ?
C00L C01E H01F 120.4 . . ?
C00L C01E C01N 119.20(15) . . ?
C01N C01E H01F 120.4 . . ?
S001 C01F H01G 109.5 . . ?
S001 C01F H01H 109.5 . . ?
S001 C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C00U C01G H01Y 120.5 . . ?
C01M C01G C00U 119.10(15) . . ?
C01M C01G H01Y 120.5 . . ?
C00I C01H H01J 109.5 . . ?
C00I C01H H01K 109.5 . . ?
C00I C01H H01L 109.5 . . ?
H01J C01H H01K 109.5 . . ?
H01J C01H H01L 109.5 . . ?
H01K C01H H01L 109.5 . . ?
C00U C01I H01Z 120.1 . . ?
C01L C01I C00U 119.79(13) . . ?
C01L C01I H01Z 120.1 . . ?
C01D C01J H01M 120.1 . . ?
C01K C01J C01D 119.78(15) . . ?
C01K C01J H01M 120.1 . . ?
C01J C01K H01N 119.9 . . ?
C01N C01K C01J 120.23(14) . . ?
C01N C01K H01N 119.9 . . ?
C01I C01L H01 120.1 . . ?
C01I C01L C01O 119.80(16) . . ?
C01O C01L H01 120.1 . . ?
C01G C01M H1 119.6 . . ?
C01O C01M C01G 120.82(14) . . ?
C01O C01M H1 119.6 . . ?
C01E C01N H01O 119.7 . . ?
C01K C01N C01E 120.50(14) . . ?
C01K C01N H01O 119.8 . . ?
C01L C01O H2 120.0 . . ?
C01M C01O C01L 120.01(14) . . ?
C01M C01O H2 120.0 . . ?

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
S001 N00A C00D N007 52.32(14) . . . . ?
S001 N00A C00D C00C -129.80(12) . . . . ?
S001 N00A C00L C01D -110.79(13) . . . . ?
S001 N00A C00L C01E 68.66(14) . . . . ?
S002 N009 C00E N008 45.31(14) . . . . ?
S002 N009 C00E C00J -138.80(12) . . . . ?
S002 N009 C00U C01G 68.11(15) . . . . ?
S002 N009 C00U C01I -112.01(13) . . . . ?
O003 S001 N00A C00D 157.75(9) . . . . ?
O003 S001 N00A C00L -60.27(11) . . . . ?
O004 S002 N009 C00E 159.74(10) . . . . ?
O004 S002 N009 C00U -54.13(11) . . . . ?
O005 S001 N00A C00D 29.35(11) . . . . ?
O005 S001 N00A C00L 171.32(9) . . . . ?
O006 S002 N009 C00E 31.11(11) . . . . ?
O006 S002 N009 C00U 177.23(9) . . . . ?
N007 C00G C00I C00C 2.53(13) . . . . ?
N007 C00G C00I C01C -111.19(12) . . . . ?
N007 C00G C00I C01H 122.36(12) . . . . ?
N007 C00G C00K C00T -3.02(17) . . . . ?
N007 C00G C00K C014 178.29(12) . . . . ?
N008 C00E C00J C00B -176.85(11) . . . . ?
N008 C00E C00J C00M -1.55(15) . . . . ?
N008 C00F C00M C00J 0.70(13) . . . . ?
N008 C00F C00M C015 115.56(12) . . . . ?
N008 C00F C00M C016 -119.07(12) . . . . ?
N008 C00F C00O C00P -176.09(12) . . . . ?
N008 C00F C00O C00Q 4.13(18) . . . . ?
N009 C00E C00J C00B 7.1(2) . . . . ?
N009 C00E C00J C00M -177.59(12) . . . . ?
N009 C00U C01G C01M -179.04(12) . . . . ?
N009 C00U C01I C01L -179.52(13) . . . . ?
N00A C00L C01D C01J 178.60(13) . . . . ?
N00A C00L C01E C01N -177.33(13) . . . . ?
C00B C00J C00M C00F 175.83(12) . . . . ?
C00B C00J C00M C015 58.16(16) . . . . ?
C00B C00J C00M C016 -66.13(16) . . . . ?
C00B C00N C00R C013 0.0(2) . . . . ?
C00C C00H C00W C01A 179.49(12) . . . . ?
C00C C00H C010 C012 -179.08(12) . . . . ?
C00D N007 C00G C00I -1.89(14) . . . . ?
C00D N007 C00G C00K 178.32(10) . . . . ?
C00D N00A C00L C01D 30.62(17) . . . . ?
C00D N00A C00L C01E -149.93(12) . . . . ?
C00D C00C C00H C00W -67.93(18) . . . . ?
C00D C00C C00H C010 111.86(16) . . . . ?
C00D C00C C00I C00G -2.14(13) . . . . ?
C00D C00C C00I C01C 112.54(12) . . . . ?
C00D C00C C00I C01H -123.69(12) . . . . ?
C00E N008 C00F C00M -1.58(14) . . . . ?
C00E N008 C00F C00O 179.13(11) . . . . ?
C00E N009 C00U C01G -145.49(12) . . . . ?
C00E N009 C00U C01I 34.38(17) . . . . ?
C00E C00J C00M C00F 0.52(12) . . . . ?
C00E C00J C00M C015 -117.15(12) . . . . ?
C00E C00J C00M C016 118.57(12) . . . . ?
C00F N008 C00E N009 178.38(11) . . . . ?
C00F N008 C00E C00J 2.03(15) . . . . ?
C00F C00O C00P C00X -179.32(12) . . . . ?
C00F C00O C00Q C011 -179.95(12) . . . . ?
C00G N007 C00D N00A 178.47(11) . . . . ?
C00G N007 C00D C00C 0.34(15) . . . . ?
C00G C00K C00T C018 -176.75(12) . . . . ?
C00G C00K C014 C017 177.28(12) . . . . ?
C00H C00C C00D N007 176.58(11) . . . . ?
C00H C00C C00D N00A -1.4(2) . . . . ?
C00H C00C C00I C00G -177.54(11) . . . . ?
C00H C00C C00I C01C -62.87(16) . . . . ?
C00H C00C C00I C01H 60.90(16) . . . . ?
C00H C00W C01A C019 -0.1(2) . . . . ?
C00H C010 C012 C019 -0.8(2) . . . . ?
C00I C00C C00D N007 1.31(15) . . . . ?
C00I C00C C00D N00A -176.66(12) . . . . ?
C00I C00C C00H C00W 106.48(15) . . . . ?
C00I C00C C00H C010 -73.72(17) . . . . ?
C00I C00G C00K C00T 177.22(12) . . . . ?
C00I C00G C00K C014 -1.47(19) . . . . ?
C00J C00B C00N C00R -179.85(12) . . . . ?
C00J C00B C00Y C00V 179.77(12) . . . . ?
C00K C00G C00I C00C -177.69(11) . . . . ?
C00K C00G C00I C01C 68.59(15) . . . . ?
C00K C00G C00I C01H -57.87(16) . . . . ?
C00K C00T C018 C00Z -0.9(2) . . . . ?
C00K C014 C017 C00Z -0.3(2) . . . . ?
C00L N00A C00D N007 -89.11(14) . . . . ?
C00L N00A C00D C00C 88.77(16) . . . . ?
C00L C01D C01J C01K -1.1(2) . . . . ?
C00L C01E C01N C01K -1.5(2) . . . . ?
C00M C00F C00O C00P 4.7(2) . . . . ?
C00M C00F C00O C00Q -175.06(12) . . . . ?
C00N C00B C00J C00E 48.96(19) . . . . ?
C00N C00B C00J C00M -125.40(13) . . . . ?
C00N C00B C00Y C00V 0.29(19) . . . . ?
C00N C00R C013 C00V 0.5(2) . . . . ?
C00O C00F C00M C00J 179.92(11) . . . . ?
C00O C00F C00M C015 -65.21(16) . . . . ?
C00O C00F C00M C016 60.16(16) . . . . ?
C00O C00P C00X C00S -0.6(2) . . . . ?
C00O C00Q C011 C00S -0.8(2) . . . . ?
C00P C00O C00Q C011 0.26(19) . . . . ?
C00Q C00O C00P C00X 0.46(19) . . . . ?
C00T C00K C014 C017 -1.41(19) . . . . ?
C00U N009 C00E N008 -101.26(13) . . . . ?
C00U N009 C00E C00J 74.63(17) . . . . ?
C00U C01G C01M C01O -1.4(2) . . . . ?
C00U C01I C01L C01O -1.5(2) . . . . ?
C00W C00H C010 C012 0.72(19) . . . . ?
C00X C00S C011 C00Q 0.6(2) . . . . ?
C00Y C00B C00J C00E -130.52(14) . . . . ?
C00Y C00B C00J C00M 55.12(18) . . . . ?
C00Y C00B C00N C00R -0.35(19) . . . . ?
C00Y C00V C013 C00R -0.5(2) . . . . ?
C010 C00H C00W C01A -0.31(19) . . . . ?
C010 C012 C019 C01A 0.4(2) . . . . ?
C011 C00S C00X C00P 0.1(2) . . . . ?
C012 C019 C01A C00W 0.0(2) . . . . ?
C013 C00V C00Y C00B 0.1(2) . . . . ?
C014 C00K C00T C018 2.01(19) . . . . ?
C017 C00Z C018 C00T -0.9(2) . . . . ?
C018 C00Z C017 C014 1.5(2) . . . . ?
C01B S002 N009 C00E -85.44(10) . . . . ?
C01B S002 N009 C00U 60.69(11) . . . . ?
C01D C00L C01E C01N 2.1(2) . . . . ?
C01D C01J C01K C01N 1.8(2) . . . . ?
C01E C00L C01D C01J -0.8(2) . . . . ?
C01F S001 N00A C00D -87.04(10) . . . . ?
C01F S001 N00A C00L 54.94(11) . . . . ?
C01G C00U C01I C01L 0.4(2) . . . . ?
C01G C01M C01O C01L 0.4(2) . . . . ?
C01I C00U C01G C01M 1.1(2) . . . . ?
C01I C01L C01O C01M 1.1(2) . . . . ?
C01J C01K C01N C01E -0.5(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 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phph
_database_code_depnum_ccdc_archive 'CCDC 2175843'
loop_
_audit_author_name
_audit_author_address
'Nikolay Shcherbakov'
;SPBU
Russia
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 N2 O2 S'
_chemical_formula_sum            'C38 H34 N2 O2 S'
_chemical_formula_weight         582.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H34 N2 O2 S'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9683(2)
_cell_length_b                   12.3878(2)
_cell_length_c                   12.7373(2)
_cell_angle_alpha                64.494(2)
_cell_angle_beta                 64.434(2)
_cell_angle_gamma                70.9590(10)
_cell_volume                     1514.48(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      68.8740
_cell_measurement_theta_min      3.9910
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.94847
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19956
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.176
_diffrn_reflns_theta_min         4.014
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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   6.00   0.50    0.20    --  -35.49  72.00 -18.00   50
  2  ω     76.00 101.00   0.50    0.60    --  100.00 -72.00-148.00   50
  3  ω     43.00  68.00   0.50    0.60    --  100.00 -72.00-148.00   50
  4  ω     81.00 147.00   0.50    0.60    --  100.00  72.00 -18.00  132
  5  ω    -12.00  36.00   0.50    0.20    --  -35.49  21.00 -30.00   96
  6  ω   -106.00 -62.00   0.50    0.20    --  -35.49 -32.00 -30.00   88
  7  ω    -70.00 -32.00   0.50    0.20    --  -35.49 104.00  90.00   76
  8  ω    -57.00 -23.00   0.50    0.20    --  -35.49 -32.00 -30.00   68
  9  ω    -47.00 -13.00   0.50    0.20    --  -35.49 -54.00   0.00   68
 10  ω    -51.00 -17.00   0.50    0.20    --  -35.49  21.00 -30.00   68
 11  ω   -101.00 -53.00   0.50    0.20    --  -35.49 -54.00   0.00   96
 12  ω    -22.00  11.00   0.50    0.20    --  -35.49 104.00  90.00   66
 13  ω    -16.00  10.00   0.50    0.20    --  -35.49  54.00-180.00   52
 14  ω    -59.00 -33.00   0.50    0.20    --  -35.49  54.00-180.00   52
 15  ω    -86.00 -39.00   0.50    0.20    --  -35.49  11.00 150.00   94
 16  ω    -32.00  42.00   0.50    0.20    --  -35.49  11.00 150.00  148
 17  ω    -12.00  74.00   0.50    0.20    --   35.49-104.00   0.00  172
 18  ω     29.00  90.00   0.50    0.20    --   35.49-138.00 -90.00  122
 19  ω     12.00 103.00   0.50    0.20    --   35.49  54.00  90.00  182
 20  ω    -32.00  12.00   0.50    0.20    --   35.49 -65.00-120.00   88
 21  ω     70.00  96.00   0.50    0.20    --   35.49-138.00-150.00   52
 22  ω    -28.00  37.00   0.50    0.20    --   35.49 -43.00 120.00  130
 23  ω      3.00  58.00   0.50    0.20    --   35.49 -89.00 -60.00  110
 24  ω     24.00  49.00   0.50    0.20    --   35.49-138.00-120.00   50
 25  ω     28.00  56.00   0.50    0.20    --   35.49 -72.00-148.00   56
 26  ω     23.00  48.00   0.50    0.20    --   35.49 -65.00-120.00   50
 27  ω    -21.00   5.00   0.50    0.20    --   35.49 -72.00-148.00   52
 28  ω     38.00  63.00   0.50    0.20    --   35.49-138.00-150.00   50
 29  ω     31.00 101.00   0.50    0.60    --  100.00-107.00   0.00  140
 30  ω    132.00 157.00   0.50    0.60    --  100.00  77.00 120.00   50
 31  ω     91.00 157.00   0.50    0.60    --  100.00  91.00   0.00  132
 32  ω     73.00 131.00   0.50    0.60    --  100.00 149.00 150.00  116
 33  ω     54.00  80.00   0.50    0.60    --  100.00 -61.00 120.00   52
 34  ω     32.00  60.00   0.50    0.60    --  100.00-125.00   0.00   56
 35  ω     28.00  92.00   0.50    0.60    --  100.00-107.00-150.00  128
 36  ω     28.00  76.00   0.50    0.60    --  100.00 -30.00  30.00   96
 37  ω     51.00  77.00   0.50    0.60    --  100.00-149.00-120.00   52
 38  ω     70.00 107.00   0.50    0.60    --  100.00-107.00-120.00   74
 39  ω     26.00  61.00   0.50    0.60    --  100.00-107.00-120.00   70
 40  ω     37.00  62.00   0.50    0.60    --  100.00-149.00  30.00   50
 41  ω    113.00 151.00   0.50    0.60    --  100.00  69.00-150.00   76
 42  ω     31.00 112.00   0.50    0.60    --  100.00-125.00  60.00  162
 43  ω     33.00 100.00   0.50    0.60    --  100.00 -53.00  30.00  134
 44  ω     81.00 106.00   0.50    0.60    --  100.00 -91.00-150.00   50
 45  ω     22.00  54.00   0.50    0.60    --  100.00 -91.00-150.00   64
 46  ω     52.00 123.00   0.50    0.60    --  100.00 -53.00-120.00  142
 47  ω     81.00 120.00   0.50    0.60    --  100.00  45.00 -60.00   78
 48  ω     78.00 112.00   0.50    0.60    --  100.00-125.00-150.00   68
 49  ω     34.00  60.00   0.50    0.60    --  100.00-125.00-150.00   52
 50  ω     86.00 157.00   0.50    0.60    --  100.00  37.00-180.00  142
 51  ω    103.00 157.00   0.50    0.60    --  100.00  37.00 120.00  108
 52  ω     66.00  93.00   0.50    0.60    --  100.00-149.00  60.00   54
 53  ω     85.00 128.00   0.50    0.60    --  100.00-149.00  30.00   86
 54  ω     81.00 155.00   0.50    0.60    --  100.00 149.00   0.00  148
 55  ω    111.00 154.00   0.50    0.60    --  100.00  30.00  90.00   86
 56  ω    104.00 129.00   0.50    0.60    --  100.00-149.00-120.00   50
 57  ω     82.00 157.00   0.50    0.60    --  100.00  45.00 150.00  150
 58  ω     84.00 110.00   0.50    0.60    --  100.00  30.00  90.00   52
 59  ω     81.00 106.00   0.50    0.60    --  100.00 -91.00  60.00   50
 60  ω     87.00 113.00   0.50    0.60    --  100.00  77.00 120.00   52
 61  ω     49.00  97.00   0.50    0.60    --  100.00 -91.00  30.00   96
 62  ω    105.00 154.00   0.50    0.60    --  100.00 125.00  30.00   98
 63  ω     72.00 113.00   0.50    0.60    --  100.00  22.00 -60.00   82
 64  ω     69.00  95.00   0.50    0.60    --  100.00-125.00  90.00   52
 65  ω     92.00 125.00   0.50    0.60    --  100.00 -61.00 120.00   66
 66  ω     80.00 127.00   0.50    0.60    --  100.00 -69.00  30.00   94
 67  ω     93.00 127.00   0.50    0.60    --  100.00 -69.00  60.00   68
 68  ω     76.00 101.00   0.50    0.60    --  100.00-107.00  90.00   50
 69  ω    101.00 157.00   0.50    0.60    --  100.00 125.00  60.00  112
 70  ω     44.00  69.00   0.50    0.60    --  100.00 -69.00  60.00   50
 71  ω     22.00  77.00   0.50    0.60    --  100.00 -91.00  60.00  110
 72  ω    123.00 154.00   0.50    0.60    --  100.00 149.00 -90.00   62
 73  ω     87.00 156.00   0.50    0.60    --  100.00  37.00  60.00  138
 74  ω     56.00  81.00   0.50    0.20    --   35.49  65.00-180.00   50
 75  ω    -33.00  -8.00   0.50    0.20    --   12.00 112.00 -67.40   50
 76  ω    -48.00 -22.00   0.50    0.20    --   24.00 154.00 -77.10   52
 77  ω    -12.00  13.00   0.50    0.20    --   28.00 104.00 132.24   50
 78  ω    -12.00  13.00   0.50    0.20    --   28.00 104.00 -73.79   50
 79  ω      1.00  26.00   0.50    0.20    --   35.49  89.00 -14.65   50
 80  ω      2.00  27.00   0.50    0.20    --   35.49  88.00-144.39   50
 81  ω      3.00  28.00   0.50    0.20    --   35.49  87.00 -63.23   50
 82  ω     -9.00  56.00   0.50    0.20    --   35.49 -43.00   0.00  130
 83  ω     24.00  50.00   0.50    0.20    --   35.49-104.00  60.00   52
 84  ω      3.00  28.00   0.50    0.20    --   35.49  87.00 102.58   50
 85  ω      1.00  26.00   0.50    0.20    --   35.49  89.00-115.22   50
 86  ω      2.00  27.00   0.50    0.20    --   36.00  89.00  46.64   50
 87  ω      2.00  27.00   0.50    0.20    --   36.00  89.00-160.68   50
 88  ω      2.00  27.00   0.50    0.20    --   36.00  90.00 134.85   50
 89  ω      9.00  34.00   0.50    0.20    --   40.00  82.00-104.16   50
 90  ω     14.00  39.00   0.50    0.20    --   44.00  81.00 -82.57   50
 91  ω     13.00  38.00   0.50    0.20    --   44.00  82.00  43.74   50
 92  ω     14.00  39.00   0.50    0.20    --   44.00  81.00 -65.00   50
 93  ω     14.00  39.00   0.50    0.20    --   44.00  81.00 149.37   50
 94  ω     14.00  39.00   0.50    0.20    --   44.00  81.00-110.47   50
 95  ω     13.00  38.00   0.50    0.20    --   44.00  82.00  75.82   50
 96  ω     13.00  38.00   0.50    0.20    --   44.00  82.00 -17.15   50
 97  ω     13.00  38.00   0.50    0.20    --   44.00  82.00-150.27   50
 98  ω     14.00  39.00   0.50    0.20    --   44.00  82.00  -2.44   50
 99  ω     14.00  39.00   0.50    0.20    --   44.00  80.00-178.88   50
100  ω     15.00  40.00   0.50    0.20    --   44.00  76.00 128.25   50
101  ω     15.00  40.00   0.50    0.20    --   44.00  78.00 -26.48   50
102  ω     28.00  84.00   0.50    0.20    --   56.00  71.00 147.94  112
103  ω     29.00  55.00   0.50    0.20    --   56.00  68.00 -68.69   52
104  ω     32.00  58.00   0.50    0.20    --   56.00  70.00 110.54   52
105  ω     78.00 104.00   0.50    0.20    --   56.00  70.00 110.54   52
106  ω     89.00 115.00   0.50    0.20    --   60.00  70.00 -24.70   52
107  ω     36.00  62.00   0.50    0.20    --   60.00  70.00 -24.70   52
108  ω     66.00  92.00   0.50    0.20    --   60.00  70.00 -60.25   52
109  ω     33.00  63.00   0.50    0.20    --   60.00  69.00-143.50   60
110  ω     96.00 122.00   0.50    0.20    --   60.00  69.00-143.50   52
111  ω     34.00  60.00   0.50    0.20    --   60.00  68.00-126.74   52
112  ω     37.00  63.00   0.50    0.20    --   60.00  64.00  27.16   52
113  ω     33.00  59.00   0.50    0.20    --   60.00  71.00-168.39   52
114  ω     35.00  61.00   0.50    0.20    --   60.00  70.00 -60.25   52
115  ω     38.00  64.00   0.50    0.20    --   64.00  70.00  70.57   52
116  ω     41.00  66.00   0.50    0.60    --   68.00  70.00  40.21   50
117  ω     44.00  70.00   0.50    0.60    --   68.00  66.00 -68.71   52
118  ω     42.00  68.00   0.50    0.60    --   68.00  64.00 127.32   52
119  ω    111.00 136.00   0.50    0.60    --   68.00  66.00-118.87   50
120  ω     41.00  67.00   0.50    0.60    --   68.00  70.00-101.96   52
121  ω     42.00  76.00   0.50    0.60    --   68.00  66.00-118.87   68
122  ω     41.00 107.00   0.50    0.60    --   68.00  67.00 160.01  132
123  ω     45.00  58.50   0.50    0.60    --   72.00  71.00  43.53   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0768696000
_diffrn_orient_matrix_UB_12      -0.0122598000
_diffrn_orient_matrix_UB_13      -0.0638230000
_diffrn_orient_matrix_UB_21      -0.0961324000
_diffrn_orient_matrix_UB_22      0.1120169000
_diffrn_orient_matrix_UB_23      0.0250028000
_diffrn_orient_matrix_UB_31      0.0763836000
_diffrn_orient_matrix_UB_32      0.0828858000
_diffrn_orient_matrix_UB_33      -0.1250013000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5039
_reflns_number_total             5597
_reflns_odcompleteness_completeness 89.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.069
_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)+(0.0498P)²+0.3609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0966
_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.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017)
2.c Idealised Me refined as rotating group:
 C00R(H00C,H00D,H00E), C00V(H00F,H00G,H00R), C015(H01A,H01B,H01C)
;
_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
S001 S 0.80466(3) 0.50982(3) 0.88752(3) 0.02347(10) Uani 1 1 d . . . . .
O002 O 0.89008(9) 0.44557(9) 0.80465(9) 0.0298(2) Uani 1 1 d . . . . .
O003 O 0.73726(9) 0.44458(9) 1.01273(9) 0.0296(2) Uani 1 1 d . . . . .
N004 N 0.69863(10) 0.60144(10) 0.82429(10) 0.0237(2) Uani 1 1 d . . . . .
N005 N 0.82930(10) 0.70930(10) 0.61874(10) 0.0250(2) Uani 1 1 d . . . . .
C006 C 0.48359(12) 0.55630(12) 0.66454(12) 0.0234(3) Uani 1 1 d . . . . .
C007 C 0.94693(12) 0.79465(12) 0.40361(13) 0.0237(3) Uani 1 1 d . . . . .
C008 C 0.52604(13) 0.76804(12) 0.88290(12) 0.0229(3) Uani 1 1 d . . . . .
C009 C 0.60084(12) 0.52447(12) 0.68115(12) 0.0221(3) Uani 1 1 d . . . . .
C00A C 0.85301(12) 0.72079(12) 0.50561(12) 0.0229(3) Uani 1 1 d . . . . .
C00B C 0.77113(12) 0.65663(12) 0.49394(12) 0.0229(3) Uani 1 1 d . . . . .
C00C C 0.88921(12) 0.59997(12) 0.89160(13) 0.0238(3) Uani 1 1 d . . . . .
C00D C 0.68821(12) 0.61065(12) 0.62983(12) 0.0223(3) Uani 1 1 d . . . . .
C00E C 0.56844(12) 0.63464(12) 0.90063(12) 0.0237(3) Uani 1 1 d . . . . .
H00A H 0.5595 0.5893 0.9888 0.028 Uiso 1 1 calc R U . . .
H00B H 0.5117 0.6082 0.8818 0.028 Uiso 1 1 calc R U . . .
C00F C 0.42893(12) 0.68267(13) 0.60353(12) 0.0252(3) Uani 1 1 d . . . . .
C00G C 0.73292(12) 0.63841(12) 0.69374(12) 0.0233(3) Uani 1 1 d . . . . .
C00H C 1.12697(13) 0.93735(13) 0.21683(14) 0.0291(3) Uani 1 1 d . . . . .
H00H H 1.1876 0.9860 0.1533 0.035 Uiso 1 1 calc R U . . .
C00I C 0.64113(13) 0.40353(13) 0.74594(13) 0.0264(3) Uani 1 1 d . . . . .
H00I H 0.7194 0.3820 0.7584 0.032 Uiso 1 1 calc R U . . .
C00J C 1.09521(13) 0.85311(13) 0.19484(13) 0.0288(3) Uani 1 1 d . . . . .
H00J H 1.1355 0.8430 0.1162 0.035 Uiso 1 1 calc R U . . .
C00K C 0.85283(14) 0.62528(14) 0.99891(13) 0.0302(3) Uani 1 1 d . . . . .
H00K H 0.7854 0.5922 1.0698 0.036 Uiso 1 1 calc R U . . .
C00L C 0.98192(13) 0.87915(13) 0.42498(14) 0.0276(3) Uani 1 1 d . . . . .
H00L H 0.9447 0.8875 0.5043 0.033 Uiso 1 1 calc R U . . .
C00M C 1.00508(13) 0.78324(13) 0.28643(13) 0.0265(3) Uani 1 1 d . . . . .
H00M H 0.9827 0.7272 0.2693 0.032 Uiso 1 1 calc R U . . .
C00N C 0.42677(13) 0.77943(13) 0.63353(13) 0.0287(3) Uani 1 1 d . . . . .
H00N H 0.4619 0.7647 0.6936 0.034 Uiso 1 1 calc R U . . .
C00O C 0.41351(14) 0.46495(14) 0.71079(13) 0.0293(3) Uani 1 1 d . . . . .
H00O H 0.3353 0.4850 0.6986 0.035 Uiso 1 1 calc R U . . .
C00P C 0.56916(14) 0.31460(13) 0.79220(13) 0.0307(3) Uani 1 1 d . . . . .
H00P H 0.5977 0.2331 0.8360 0.037 Uiso 1 1 calc R U . . .
C00Q C 1.06957(14) 0.95018(13) 0.33242(14) 0.0304(3) Uani 1 1 d . . . . .
H00Q H 1.0906 1.0081 0.3480 0.037 Uiso 1 1 calc R U . . .
C00R C 0.84788(13) 0.54191(13) 0.45925(14) 0.0295(3) Uani 1 1 d . . . . .
H00C H 0.9071 0.5661 0.3743 0.044 Uiso 1 1 calc R U . . .
H00D H 0.7906 0.4965 0.4654 0.044 Uiso 1 1 calc R U . . .
H00E H 0.8945 0.4905 0.5161 0.044 Uiso 1 1 calc R U . . .
C00S C 0.39908(13) 0.81551(13) 0.90282(13) 0.0282(3) Uani 1 1 d . . . . .
H00S H 0.3432 0.7646 0.9224 0.034 Uiso 1 1 calc R U . . .
C00T C 0.98955(13) 0.64586(13) 0.78863(13) 0.0289(3) Uani 1 1 d . . . . .
H00T H 1.0151 0.6270 0.7159 0.035 Uiso 1 1 calc R U . . .
C00U C 0.45512(15) 0.34607(14) 0.77381(14) 0.0325(3) Uani 1 1 d . . . . .
H00U H 0.4054 0.2858 0.8046 0.039 Uiso 1 1 calc R U . . .
C00V C 0.70307(13) 0.74198(14) 0.40164(13) 0.0296(3) Uani 1 1 d . . . . .
H00F H 0.6535 0.8132 0.4258 0.044 Uiso 1 1 calc R U . . .
H00G H 0.6471 0.6991 0.4017 0.044 Uiso 1 1 calc R U . . .
H00R H 0.7651 0.7680 0.3185 0.044 Uiso 1 1 calc R U . . .
C00W C 0.37540(13) 0.70686(15) 0.51584(13) 0.0315(3) Uani 1 1 d . . . . .
H00W H 0.3744 0.6421 0.4952 0.038 Uiso 1 1 calc R U . . .
C00X C 0.60695(15) 0.84304(13) 0.85460(14) 0.0325(3) Uani 1 1 d . . . . .
H00X H 0.6942 0.8123 0.8396 0.039 Uiso 1 1 calc R U . . .
C00Y C 1.01546(14) 0.74806(13) 0.89915(15) 0.0330(3) Uani 1 1 d . . . . .
C00Z C 1.05185(14) 0.71937(14) 0.79325(15) 0.0333(3) Uani 1 1 d . . . . .
H00Z H 1.1206 0.7508 0.7230 0.040 Uiso 1 1 calc R U . . .
C010 C 0.91628(15) 0.69961(15) 1.00115(15) 0.0358(3) Uani 1 1 d . . . . .
H010 H 0.8912 0.7177 1.0743 0.043 Uiso 1 1 calc R U . . .
C011 C 0.35298(15) 0.93565(14) 0.89457(15) 0.0360(3) Uani 1 1 d . . . . .
H011 H 0.2663 0.9674 0.9068 0.043 Uiso 1 1 calc R U . . .
C012 C 0.37409(15) 0.89655(15) 0.57705(15) 0.0377(4) Uani 1 1 d . . . . .
H012 H 0.3727 0.9613 0.5991 0.045 Uiso 1 1 calc R U . . .
C013 C 0.32367(16) 0.82435(17) 0.45860(15) 0.0423(4) Uani 1 1 d . . . . .
H013 H 0.2882 0.8396 0.3986 0.051 Uiso 1 1 calc R U . . .
C014 C 0.32334(16) 0.91974(16) 0.48841(16) 0.0455(4) Uani 1 1 d . . . . .
H014 H 0.2886 1.0003 0.4485 0.055 Uiso 1 1 calc R U . . .
C015 C 1.08469(17) 0.82754(15) 0.90332(19) 0.0456(4) Uani 1 1 d . . . . .
H01A H 1.1467 0.7765 0.9439 0.068 Uiso 1 1 calc R U . . .
H01B H 1.0247 0.8806 0.9500 0.068 Uiso 1 1 calc R U . . .
H01C H 1.1277 0.8772 0.8188 0.068 Uiso 1 1 calc R U . . .
C016 C 0.43324(18) 1.00914(15) 0.86854(19) 0.0473(4) Uani 1 1 d . . . . .
H016 H 0.4018 1.0913 0.8645 0.057 Uiso 1 1 calc R U . . .
C017 C 0.55982(18) 0.96267(15) 0.84834(19) 0.0482(4) Uani 1 1 d . . . . .
H017 H 0.6151 1.0136 0.8299 0.058 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
S001 O002 1.4332(10) . ?
S001 O003 1.4326(10) . ?
S001 N004 1.6438(11) . ?
S001 C00C 1.7626(13) . ?
N004 C00E 1.4700(17) . ?
N004 C00G 1.4216(17) . ?
N005 C00A 1.2939(18) . ?
N005 C00G 1.4148(17) . ?
C006 C009 1.4117(18) . ?
C006 C00F 1.4850(19) . ?
C006 C00O 1.3963(19) . ?
C007 C00A 1.4749(19) . ?
C007 C00L 1.4053(19) . ?
C007 C00M 1.3976(19) . ?
C008 C00E 1.5066(19) . ?
C008 C00S 1.390(2) . ?
C008 C00X 1.3887(19) . ?
C009 C00D 1.4825(18) . ?
C009 C00I 1.4019(19) . ?
C00A C00B 1.5329(17) . ?
C00B C00D 1.5305(18) . ?
C00B C00R 1.5484(19) . ?
C00B C00V 1.5355(19) . ?
C00C C00K 1.3865(19) . ?
C00C C00T 1.389(2) . ?
C00D C00G 1.3433(18) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00F C00N 1.396(2) . ?
C00F C00W 1.397(2) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.384(2) . ?
C00H C00Q 1.386(2) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.387(2) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.388(2) . ?
C00K H00K 0.9500 . ?
C00K C010 1.387(2) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.381(2) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C012 1.384(2) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.382(2) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.386(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00C 0.9800 . ?
C00R H00D 0.9800 . ?
C00R H00E 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C011 1.382(2) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.384(2) . ?
C00U H00U 0.9500 . ?
C00V H00F 0.9800 . ?
C00V H00G 0.9800 . ?
C00V H00R 0.9800 . ?
C00W H00W 0.9500 . ?
C00W C013 1.386(2) . ?
C00X H00X 0.9500 . ?
C00X C017 1.383(2) . ?
C00Y C00Z 1.393(2) . ?
C00Y C010 1.385(2) . ?
C00Y C015 1.508(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C016 1.377(2) . ?
C012 H012 0.9500 . ?
C012 C014 1.387(2) . ?
C013 H013 0.9500 . ?
C013 C014 1.387(3) . ?
C014 H014 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H016 0.9500 . ?
C016 C017 1.384(3) . ?
C017 H017 0.9500 . ?

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
O002 S001 N004 106.26(6) . . ?
O002 S001 C00C 107.57(6) . . ?
O003 S001 O002 120.21(6) . . ?
O003 S001 N004 106.67(6) . . ?
O003 S001 C00C 107.74(6) . . ?
N004 S001 C00C 107.85(6) . . ?
C00E N004 S001 121.30(9) . . ?
C00G N004 S001 118.00(9) . . ?
C00G N004 C00E 120.42(11) . . ?
C00A N005 C00G 106.70(11) . . ?
C009 C006 C00F 123.42(12) . . ?
C00O C006 C009 118.46(13) . . ?
C00O C006 C00F 118.10(12) . . ?
C00L C007 C00A 118.93(12) . . ?
C00M C007 C00A 123.07(12) . . ?
C00M C007 C00L 117.99(13) . . ?
C00S C008 C00E 118.06(12) . . ?
C00X C008 C00E 122.73(12) . . ?
C00X C008 C00S 119.10(13) . . ?
C006 C009 C00D 123.99(12) . . ?
C00I C009 C006 119.06(12) . . ?
C00I C009 C00D 116.90(12) . . ?
N005 C00A C007 119.95(12) . . ?
N005 C00A C00B 113.13(11) . . ?
C007 C00A C00B 126.86(12) . . ?
C00A C00B C00R 111.80(11) . . ?
C00A C00B C00V 112.22(11) . . ?
C00D C00B C00A 99.41(10) . . ?
C00D C00B C00R 105.99(11) . . ?
C00D C00B C00V 116.49(11) . . ?
C00V C00B C00R 110.41(11) . . ?
C00K C00C S001 118.78(11) . . ?
C00K C00C C00T 120.70(13) . . ?
C00T C00C S001 120.52(11) . . ?
C009 C00D C00B 124.97(11) . . ?
C00G C00D C009 126.77(12) . . ?
C00G C00D C00B 106.35(11) . . ?
N004 C00E C008 114.93(11) . . ?
N004 C00E H00A 108.5 . . ?
N004 C00E H00B 108.5 . . ?
C008 C00E H00A 108.5 . . ?
C008 C00E H00B 108.5 . . ?
H00A C00E H00B 107.5 . . ?
C00N C00F C006 121.54(12) . . ?
C00N C00F C00W 118.29(14) . . ?
C00W C00F C006 120.15(13) . . ?
N005 C00G N004 117.86(11) . . ?
C00D C00G N004 128.01(12) . . ?
C00D C00G N005 114.08(12) . . ?
C00J C00H H00H 120.3 . . ?
C00J C00H C00Q 119.41(13) . . ?
C00Q C00H H00H 120.3 . . ?
C009 C00I H00I 119.3 . . ?
C00P C00I C009 121.40(13) . . ?
C00P C00I H00I 119.3 . . ?
C00H C00J H00J 119.7 . . ?
C00H C00J C00M 120.69(13) . . ?
C00M C00J H00J 119.7 . . ?
C00C C00K H00K 120.5 . . ?
C00C C00K C010 119.00(14) . . ?
C010 C00K H00K 120.5 . . ?
C007 C00L H00L 119.5 . . ?
C00Q C00L C007 121.02(13) . . ?
C00Q C00L H00L 119.5 . . ?
C007 C00M H00M 119.7 . . ?
C00J C00M C007 120.54(13) . . ?
C00J C00M H00M 119.7 . . ?
C00F C00N H00N 119.5 . . ?
C012 C00N C00F 120.92(14) . . ?
C012 C00N H00N 119.5 . . ?
C006 C00O H00O 119.2 . . ?
C00U C00O C006 121.64(14) . . ?
C00U C00O H00O 119.2 . . ?
C00I C00P H00P 120.4 . . ?
C00U C00P C00I 119.25(14) . . ?
C00U C00P H00P 120.4 . . ?
C00H C00Q H00Q 119.8 . . ?
C00L C00Q C00H 120.31(13) . . ?
C00L C00Q H00Q 119.8 . . ?
C00B C00R H00C 109.5 . . ?
C00B C00R H00D 109.5 . . ?
C00B C00R H00E 109.5 . . ?
H00C C00R H00D 109.5 . . ?
H00C C00R H00E 109.5 . . ?
H00D C00R H00E 109.5 . . ?
C008 C00S H00S 119.5 . . ?
C011 C00S C008 120.94(13) . . ?
C011 C00S H00S 119.5 . . ?
C00C C00T H00T 120.4 . . ?
C00Z C00T C00C 119.25(14) . . ?
C00Z C00T H00T 120.4 . . ?
C00O C00U C00P 120.18(13) . . ?
C00O C00U H00U 119.9 . . ?
C00P C00U H00U 119.9 . . ?
C00B C00V H00F 109.5 . . ?
C00B C00V H00G 109.5 . . ?
C00B C00V H00R 109.5 . . ?
H00F C00V H00G 109.5 . . ?
H00F C00V H00R 109.5 . . ?
H00G C00V H00R 109.5 . . ?
C00F C00W H00W 119.7 . . ?
C013 C00W C00F 120.69(15) . . ?
C013 C00W H00W 119.7 . . ?
C008 C00X H00X 120.2 . . ?
C017 C00X C008 119.62(15) . . ?
C017 C00X H00X 120.2 . . ?
C00Z C00Y C015 120.60(15) . . ?
C010 C00Y C00Z 118.44(13) . . ?
C010 C00Y C015 120.95(15) . . ?
C00T C00Z C00Y 121.11(14) . . ?
C00T C00Z H00Z 119.4 . . ?
C00Y C00Z H00Z 119.4 . . ?
C00K C010 H010 119.3 . . ?
C00Y C010 C00K 121.48(14) . . ?
C00Y C010 H010 119.3 . . ?
C00S C011 H011 120.1 . . ?
C016 C011 C00S 119.73(15) . . ?
C016 C011 H011 120.1 . . ?
C00N C012 H012 119.9 . . ?
C00N C012 C014 120.23(16) . . ?
C014 C012 H012 119.9 . . ?
C00W C013 H013 119.8 . . ?
C00W C013 C014 120.37(15) . . ?
C014 C013 H013 119.8 . . ?
C012 C014 H014 120.3 . . ?
C013 C014 C012 119.47(15) . . ?
C013 C014 H014 120.3 . . ?
C00Y C015 H01A 109.5 . . ?
C00Y C015 H01B 109.5 . . ?
C00Y C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C011 C016 H016 120.2 . . ?
C011 C016 C017 119.68(15) . . ?
C017 C016 H016 120.2 . . ?
C00X C017 C016 120.90(15) . . ?
C00X C017 H017 119.5 . . ?
C016 C017 H017 119.5 . . ?

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
S001 N004 C00E C008 118.10(11) . . . . ?
S001 N004 C00G N005 -64.08(14) . . . . ?
S001 N004 C00G C00D 113.13(14) . . . . ?
S001 C00C C00K C010 -177.79(11) . . . . ?
S001 C00C C00T C00Z 178.08(11) . . . . ?
O002 S001 N004 C00E 148.91(10) . . . . ?
O002 S001 N004 C00G -24.99(11) . . . . ?
O002 S001 C00C C00K -150.18(11) . . . . ?
O002 S001 C00C C00T 30.53(13) . . . . ?
O003 S001 N004 C00E 19.52(12) . . . . ?
O003 S001 N004 C00G -154.37(10) . . . . ?
O003 S001 C00C C00K -19.22(13) . . . . ?
O003 S001 C00C C00T 161.49(11) . . . . ?
N004 S001 C00C C00K 95.58(12) . . . . ?
N004 S001 C00C C00T -83.71(12) . . . . ?
N005 C00A C00B C00D 3.01(14) . . . . ?
N005 C00A C00B C00R -108.52(13) . . . . ?
N005 C00A C00B C00V 126.79(13) . . . . ?
C006 C009 C00D C00B -75.44(17) . . . . ?
C006 C009 C00D C00G 122.49(16) . . . . ?
C006 C009 C00I C00P 1.0(2) . . . . ?
C006 C00F C00N C012 -179.18(13) . . . . ?
C006 C00F C00W C013 179.76(13) . . . . ?
C006 C00O C00U C00P -0.3(2) . . . . ?
C007 C00A C00B C00D -174.19(12) . . . . ?
C007 C00A C00B C00R 74.28(16) . . . . ?
C007 C00A C00B C00V -50.41(17) . . . . ?
C007 C00L C00Q C00H -1.4(2) . . . . ?
C008 C00S C011 C016 -1.2(2) . . . . ?
C008 C00X C017 C016 -0.7(3) . . . . ?
C009 C006 C00F C00N -46.49(19) . . . . ?
C009 C006 C00F C00W 134.99(14) . . . . ?
C009 C006 C00O C00U 1.3(2) . . . . ?
C009 C00D C00G N004 -6.5(2) . . . . ?
C009 C00D C00G N005 170.83(12) . . . . ?
C009 C00I C00P C00U 0.1(2) . . . . ?
C00A N005 C00G N004 173.42(11) . . . . ?
C00A N005 C00G C00D -4.17(16) . . . . ?
C00A C007 C00L C00Q 179.91(13) . . . . ?
C00A C007 C00M C00J -178.37(13) . . . . ?
C00A C00B C00D C009 -170.28(12) . . . . ?
C00A C00B C00D C00G -5.17(13) . . . . ?
C00B C00D C00G N004 -171.22(12) . . . . ?
C00B C00D C00G N005 6.08(16) . . . . ?
C00C S001 N004 C00E -95.98(11) . . . . ?
C00C S001 N004 C00G 90.13(11) . . . . ?
C00C C00K C010 C00Y -0.5(2) . . . . ?
C00C C00T C00Z C00Y -0.1(2) . . . . ?
C00D C009 C00I C00P -176.73(13) . . . . ?
C00E N004 C00G N005 121.97(13) . . . . ?
C00E N004 C00G C00D -60.82(19) . . . . ?
C00E C008 C00S C011 176.53(13) . . . . ?
C00E C008 C00X C017 -175.38(15) . . . . ?
C00F C006 C009 C00D -5.9(2) . . . . ?
C00F C006 C009 C00I 176.54(12) . . . . ?
C00F C006 C00O C00U -176.96(13) . . . . ?
C00F C00N C012 C014 -0.6(2) . . . . ?
C00F C00W C013 C014 -0.6(2) . . . . ?
C00G N004 C00E C008 -68.16(15) . . . . ?
C00G N005 C00A C007 177.67(11) . . . . ?
C00G N005 C00A C00B 0.25(15) . . . . ?
C00H C00J C00M C007 -1.6(2) . . . . ?
C00I C009 C00D C00B 102.14(15) . . . . ?
C00I C009 C00D C00G -59.93(18) . . . . ?
C00I C00P C00U C00O -0.4(2) . . . . ?
C00J C00H C00Q C00L 0.3(2) . . . . ?
C00K C00C C00T C00Z -1.2(2) . . . . ?
C00L C007 C00A N005 -18.58(19) . . . . ?
C00L C007 C00A C00B 158.45(13) . . . . ?
C00L C007 C00M C00J 0.4(2) . . . . ?
C00M C007 C00A N005 160.22(13) . . . . ?
C00M C007 C00A C00B -22.7(2) . . . . ?
C00M C007 C00L C00Q 1.0(2) . . . . ?
C00N C00F C00W C013 1.2(2) . . . . ?
C00N C012 C014 C013 1.2(3) . . . . ?
C00O C006 C009 C00D 175.90(12) . . . . ?
C00O C006 C009 C00I -1.63(19) . . . . ?
C00O C006 C00F C00N 131.68(14) . . . . ?
C00O C006 C00F C00W -46.84(18) . . . . ?
C00Q C00H C00J C00M 1.2(2) . . . . ?
C00R C00B C00D C009 -54.24(16) . . . . ?
C00R C00B C00D C00G 110.87(12) . . . . ?
C00S C008 C00E N004 151.08(12) . . . . ?
C00S C008 C00X C017 0.8(2) . . . . ?
C00S C011 C016 C017 1.3(3) . . . . ?
C00T C00C C00K C010 1.5(2) . . . . ?
C00V C00B C00D C009 69.01(17) . . . . ?
C00V C00B C00D C00G -125.89(13) . . . . ?
C00W C00F C00N C012 -0.6(2) . . . . ?
C00W C013 C014 C012 -0.7(3) . . . . ?
C00X C008 C00E N004 -32.66(18) . . . . ?
C00X C008 C00S C011 0.1(2) . . . . ?
C00Z C00Y C010 C00K -0.7(2) . . . . ?
C010 C00Y C00Z C00T 1.0(2) . . . . ?
C011 C016 C017 C00X -0.4(3) . . . . ?
C015 C00Y C00Z C00T 179.57(14) . . . . ?
C015 C00Y C010 C00K -179.25(14) . . . . ?

_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.770
