# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_yamauchi_lab_1_1
_database_code_depnum_ccdc_archive 'CCDC 2456726'
loop_
_audit_author_name
_audit_author_address
'Weifan Wang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.5-ac7-011
(compiled 2024.10.21 svn.r9bca4788 for Rigaku Oxford Diffraction, GUI svn.r7070)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N S'
_chemical_formula_sum            'C30 H27 N S'
_chemical_formula_weight         433.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N 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'
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      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.2388(5)
_cell_length_b                   28.2512(5)
_cell_length_c                   6.80870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4470.07(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.2230
_cell_measurement_theta_min      3.1260
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.76a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            16125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.684
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  42.00   0.50    4.00    --   42.06 -33.00  96.00  156
  2  ω    -74.00 -37.00   0.50   16.00    -- -103.00  94.00  82.00   74
  3  ω   -172.00 -93.00   0.50   16.00    -- -103.00 -33.00  96.00  158
  4  ω   -141.00 -81.00   0.50   16.00    -- -103.00-111.00-115.00  120
  5  ω    -12.00  18.00   0.50    4.00    --  -42.06  33.00-105.00   60
  6  ω    -16.00  30.00   0.50    4.00    --  -42.06  19.00  60.00   92
  7  ω      9.00  34.00   0.50    4.00    --  -42.06  19.00-180.00   50
  8  ω    -22.00  10.00   0.50    4.00    --  -42.06  38.00   0.00   64
  9  ω    -91.00 -64.00   0.50   16.00    -- -103.00  77.00  30.00   54
 10  ω    -59.00 -34.00   0.50   16.00    -- -103.00  61.00 -60.00   50
 11  ω    -94.00 -33.00   0.50   16.00    -- -103.00  77.00   0.00  122
 12  ω    -60.00 -35.00   0.50   16.00    -- -103.00  61.00 -90.00   50
 13  ω     42.00  74.00   0.50   16.00    --  110.45 -61.00 150.00   64
 14  ω     35.00  60.00   0.50   16.00    --  110.45 -45.00   0.00   50
 15  ω     36.00  61.00   0.50   16.00    --  110.45 -45.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239284000
_diffrn_orient_matrix_UB_12      -0.0451472000
_diffrn_orient_matrix_UB_13      0.0969891000
_diffrn_orient_matrix_UB_21      0.0602411000
_diffrn_orient_matrix_UB_22      -0.0226509000
_diffrn_orient_matrix_UB_23      -0.0083736000
_diffrn_orient_matrix_UB_31      0.0138727000
_diffrn_orient_matrix_UB_32      0.0205112000
_diffrn_orient_matrix_UB_33      0.2043355000
_diffrn_oxdiff_digest_creation   
;
CAP 1.171.44.76a, AC 1.5-ac7-011
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3539
_reflns_number_total             4789
_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 1.171.44.76a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.125a 64-bit (release 04-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.76a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-011 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-011 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     1060
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      0.970
_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)+(0.1409P)²+4.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2452
_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. Restrained distances
 C57A-C56A
 2.5 with sigma of 0.02
 C8-C10
 -2.5 with sigma of 0.02
 C57A_$1-C57A
 -2.5 with sigma of 0.02
 C32A-C37A
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9 \\sim C7 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C56A \\sim C55A \\sim C57A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C52A \\sim C49A \\sim C53A \\sim C54A \\sim C48A \\sim C47A \\sim C46A \\sim
C51A \\sim C50A \\sim C44A \\sim C45A \\sim S2A \\sim N2A \\sim C40A \\sim C43A
\\sim C30A \\sim C35A \\sim C31A \\sim C34A \\sim C39A \\sim C41A \\sim C42A
\\sim C32A \\sim C33A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C37A \\sim C36A \\sim C38A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=1-FVAR(1)
 Sof(S2A)=Sof(C30A)=Sof(C51A)=Sof(C35A)=Sof(C31A)=Sof(H31A)=Sof(C50A)=
 Sof(C52A)=Sof(H52A)=Sof(C34A)=Sof(N2A)=Sof(C32A)=Sof(C49A)=Sof(C53A)=Sof(C39A)=
 Sof(C33A)=Sof(H33A)=Sof(C40A)=Sof(C36A)=Sof(C54A)=Sof(H54A)=Sof(C48A)=
 Sof(C55A)=Sof(C41A)=Sof(H41A)=Sof(C44A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C47A)=Sof(H47A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=0.5*(1-
 FVAR(2))
 Sof(S2)=Sof(N2)=Sof(C30)=Sof(C35)=Sof(C51)=Sof(C34)=Sof(C47)=Sof(H47)=
 Sof(C41)=Sof(H41)=Sof(C50)=Sof(C31)=Sof(H31)=Sof(C54)=Sof(H54)=Sof(C39)=
 Sof(C43)=Sof(C48)=Sof(C44)=Sof(C33)=Sof(H33)=Sof(C32)=Sof(C49)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(C42)=Sof(H42)=Sof(C40)=Sof(C36)=Sof(C46)=Sof(H46)=
 Sof(C55)=Sof(C45)=Sof(H45)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(H56C)=0.5*FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 FVAR(1)
 Fixed Sof: H29B(0.5) H29C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) H8C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
6.a Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C56(H56A,H56B,H56C), C37A(H37D,H37E,
 H37F), C56A(H56D,H56E,H56F)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C19(H19), C2(H2), C4(H4), C47(H47), C41(H41), C13(H13),
 C17(H17), C31(H31), C54(H54), C18(H18), C33(H33), C52(H52), C12(H12), C42(H42),
  C46(H46), C45(H45), C31A(H31A), C52A(H52A), C33A(H33A), C54A(H54A),
 C41A(H41A), C47A(H47A), C42A(H42A), C46A(H46A), C45A(H45A)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C9(H9A,H9B,H9C), C57(H57A,H57B,
 H57C), C8(H8A,H8B,H8C), C38A(H38D,H38E,H38F), C57A(H57D,H57E,H57F), C10(H10A,
 H10B,H10C)
;
_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
S2 S 0.5193(3) 0.28798(16) 0.500000 0.0459(9) Uani 0.832(5) 2 d S T P A 1
S1 S 0.89719(5) 0.30883(4) 1.000000 0.0492(3) Uani 1 2 d S T P . .
N1 N 0.76656(16) 0.29121(13) 1.000000 0.0431(7) Uani 1 2 d S T P . .
C22 C 0.7992(2) 0.25062(15) 1.000000 0.0432(8) Uani 1 2 d S T P . .
N2 N 0.6495(2) 0.2660(3) 0.500000 0.0484(11) Uani 0.832(5) 2 d S T P A 1
C6 C 0.78440(19) 0.33724(15) 1.000000 0.0424(8) Uani 1 2 d S T P . .
C20 C 0.7065(2) 0.20756(17) 1.000000 0.0461(8) Uani 1 2 d S T P . .
C23 C 0.8595(2) 0.25358(15) 1.000000 0.0440(8) Uani 1 2 d S T P . .
C11 C 0.6847(2) 0.33929(17) 1.000000 0.0467(8) Uani 1 2 d S T P . .
C1 C 0.8416(2) 0.35167(16) 1.000000 0.0478(9) Uani 1 2 d S T P . .
C26 C 0.8043(2) 0.16590(15) 1.000000 0.0435(8) Uani 1 2 d S T P . .
H26 H 0.785677 0.135972 1.000000 0.052 Uiso 1 2 calc R U P . .
C25 C 0.8646(2) 0.16730(15) 1.000000 0.0444(8) Uani 1 2 d S T P . .
C21 C 0.7704(2) 0.20701(15) 1.000000 0.0418(7) Uani 1 2 d S T P . .
C5 C 0.73723(19) 0.36797(16) 1.000000 0.0456(8) Uani 1 2 d S T P . .
C30 C 0.5779(3) 0.3290(2) 0.500000 0.0450(11) Uani 0.832(5) 2 d S T P A 1
C14 C 0.6151(2) 0.2568(2) 1.000000 0.0521(9) Uani 1 2 d S T P . .
C27 C 0.9013(2) 0.12296(16) 1.000000 0.0523(9) Uani 1 2 d S T P . .
C35 C 0.6339(3) 0.3123(3) 0.500000 0.0460(10) Uani 0.832(5) 2 d S T P A 1
C15 C 0.6755(2) 0.25074(18) 1.000000 0.0497(8) Uani 1 2 d S T P . .
C16 C 0.7062(2) 0.29213(17) 1.000000 0.0476(8) Uani 1 2 d S T P . .
C24 C 0.8909(2) 0.21234(15) 1.000000 0.0459(9) Uani 1 2 d S T P . .
H24 H 0.931700 0.214199 1.000000 0.055 Uiso 1 2 calc R U P . .
C19 C 0.6704(2) 0.1674(2) 1.000000 0.0575(10) Uani 1 2 d S T P . .
H19 H 0.687750 0.136966 1.000000 0.069 Uiso 1 2 calc R U P . .
C51 C 0.5548(3) 0.2313(2) 0.500000 0.0435(11) Uani 0.832(5) 2 d S T P A 1
C34 C 0.6832(3) 0.3413(3) 0.500000 0.0519(12) Uani 0.832(5) 2 d S T P A 1
C2 C 0.8513(2) 0.40004(16) 1.000000 0.0583(11) Uani 1 2 d S T P . .
H2 H 0.889808 0.411398 1.000000 0.070 Uiso 1 2 calc R U P . .
C4 C 0.7485(2) 0.41674(17) 1.000000 0.0562(10) Uani 1 2 d S T P . .
H4 H 0.717600 0.438749 1.000000 0.067 Uiso 1 2 calc R U P . .
C47 C 0.7386(6) 0.1379(6) 0.500000 0.0628(18) Uani 0.832(5) 2 d S T P A 1
H47 H 0.720132 0.107883 0.500000 0.075 Uiso 0.832(5) 2 calc R U P A 1
C41 C 0.7934(4) 0.3136(4) 0.500000 0.0629(17) Uani 0.832(5) 2 d S T P A 1
H41 H 0.811470 0.343794 0.500000 0.075 Uiso 0.832(5) 2 calc R U P A 1
C13 C 0.5894(2) 0.3024(2) 1.000000 0.0598(10) Uani 1 2 d S T P . .
H13 H 0.548695 0.305256 1.000000 0.072 Uiso 1 2 calc R U P . .
C50 C 0.6147(4) 0.2267(2) 0.500000 0.0459(11) Uani 0.832(5) 2 d S T P A 1
C17 C 0.5835(3) 0.2133(2) 1.000000 0.0634(11) Uani 1 2 d S T P . .
H17 H 0.542596 0.214306 1.000000 0.076 Uiso 1 2 calc R U P . .
C31 C 0.5707(3) 0.3773(2) 0.500000 0.0496(12) Uani 0.832(5) 2 d S T P A 1
H31 H 0.532853 0.390089 0.500000 0.060 Uiso 0.832(5) 2 calc R U P A 1
C54 C 0.6037(4) 0.1421(3) 0.500000 0.0534(13) Uani 0.832(5) 2 d S T P A 1
H54 H 0.620177 0.111319 0.500000 0.064 Uiso 0.832(5) 2 calc R U P A 1
C29 C 0.8647(3) 0.07806(16) 1.000000 0.0629(13) Uani 1 2 d S T P . .
H29A H 0.889905 0.050256 1.000000 0.094 Uiso 1 2 calc R U P . .
H29B H 0.840355 0.077557 1.117521 0.094 Uiso 0.5 1 calc R U P . .
H29C H 0.840355 0.077557 0.882479 0.094 Uiso 0.5 1 calc R U P . .
C18 C 0.6108(2) 0.1700(2) 1.000000 0.0637(11) Uani 1 2 d S T P . .
H18 H 0.588591 0.141785 1.000000 0.076 Uiso 1 2 calc R U P . .
C39 C 0.7329(3) 0.3089(3) 0.500000 0.0541(11) Uani 0.832(5) 2 d S T P A 1
C43 C 0.7986(4) 0.2244(3) 0.500000 0.0602(14) Uani 0.832(5) 2 d S T P A 1
C48 C 0.7046(3) 0.1791(3) 0.500000 0.0553(12) Uani 0.832(5) 2 d S T P A 1
C44 C 0.7373(3) 0.2224(3) 0.500000 0.0556(12) Uani 0.832(5) 2 d S T P A 1
C33 C 0.6744(3) 0.3900(3) 0.500000 0.0560(12) Uani 0.832(5) 2 d S T P A 1
H33 H 0.706529 0.410813 0.500000 0.067 Uiso 0.832(5) 2 calc R U P A 1
C28 C 0.93958(18) 0.12213(13) 0.8167(5) 0.0623(9) Uani 1 1 d . . . . .
H28A H 0.915421 0.120100 0.699079 0.093 Uiso 1 1 calc R U . . .
H28B H 0.965191 0.094600 0.822342 0.093 Uiso 1 1 calc R U . . .
H28C H 0.962632 0.151149 0.811690 0.093 Uiso 1 1 calc R U . . .
C32 C 0.6191(3) 0.4086(3) 0.500000 0.0570(12) Uani 0.832(5) 2 d S T P A 1
C49 C 0.6405(3) 0.1814(3) 0.500000 0.0503(11) Uani 0.832(5) 2 d S T P A 1
C3 C 0.8056(3) 0.43292(17) 1.000000 0.0633(12) Uani 1 2 d S T P B .
C52 C 0.5201(3) 0.1918(2) 0.500000 0.0489(13) Uani 0.832(5) 2 d S T P A 1
H52 H 0.479487 0.195429 0.500000 0.059 Uiso 0.832(5) 2 calc R U P A 1
C12 C 0.6243(2) 0.3441(2) 1.000000 0.0608(10) Uani 1 2 d S T P . .
H12 H 0.607091 0.374551 1.000000 0.073 Uiso 1 2 calc R U P . .
C53 C 0.5439(3) 0.1463(2) 0.500000 0.0535(12) Uani 0.832(5) 2 d S T P A 1
C42 C 0.8264(4) 0.2704(3) 0.500000 0.0685(14) Uani 0.832(5) 2 d S T P A 1
H42 H 0.867218 0.272075 0.500000 0.082 Uiso 0.832(5) 2 calc R U P A 1
C40 C 0.7091(3) 0.2643(2) 0.500000 0.0526(11) Uani 0.832(5) 2 d S T P A 1
C36 C 0.6092(4) 0.4599(3) 0.500000 0.0686(16) Uani 0.832(5) 2 d S T P A 1
C46 C 0.7974(3) 0.1397(3) 0.500000 0.0708(16) Uani 0.832(5) 2 d S T P A 1
H46 H 0.818367 0.110875 0.500000 0.085 Uiso 0.832(5) 2 calc R U P A 1
C55 C 0.5040(4) 0.1021(2) 0.500000 0.0754(17) Uani 0.832(5) 2 d S T P A 1
C45 C 0.8269(3) 0.1810(3) 0.500000 0.0707(15) Uani 0.832(5) 2 d S T P A 1
H45 H 0.867793 0.180324 0.500000 0.085 Uiso 0.832(5) 2 calc R U P A 1
C7 C 0.8194(3) 0.4864(2) 1.000000 0.0933(19) Uani 1 2 d S TU P . .
C38 C 0.6636(4) 0.4906(3) 0.500000 0.097(3) Uani 0.832(5) 2 d S T P A 1
H38A H 0.652719 0.524070 0.500000 0.146 Uiso 0.832(5) 2 calc R U P A 1
H38B H 0.686431 0.483602 0.617521 0.146 Uiso 0.416(3) 1 calc R U P A 1
H38C H 0.686431 0.483602 0.382479 0.146 Uiso 0.416(3) 1 calc R U P A 1
C56 C 0.4388(4) 0.1146(3) 0.500000 0.0706(17) Uani 0.832(5) 2 d S T P A 1
H56A H 0.429419 0.132542 0.618909 0.106 Uiso 0.416(3) 1 calc R U P A 1
H56B H 0.429743 0.133692 0.383918 0.106 Uiso 0.416(3) 1 calc R U P A 1
H56C H 0.416111 0.085338 0.497172 0.106 Uiso 0.832(5) 2 calc R U P A 1
C37 C 0.5761(3) 0.4731(2) 0.6857(9) 0.111(3) Uani 0.832(5) 1 d . . P A 1
H37A H 0.537763 0.458750 0.681483 0.166 Uiso 0.832(5) 1 calc R U P A 1
H37B H 0.572457 0.507594 0.693715 0.166 Uiso 0.832(5) 1 calc R U P A 1
H37C H 0.596962 0.461407 0.801062 0.166 Uiso 0.832(5) 1 calc R U P A 1
C9 C 0.7678(4) 0.5160(3) 1.041(4) 0.124(5) Uani 0.5 1 d . U P B -1
H9A H 0.776006 0.548962 1.006036 0.186 Uiso 0.5 1 calc R U P B -1
H9B H 0.758123 0.513951 1.180438 0.186 Uiso 0.5 1 calc R U P B -1
H9C H 0.735341 0.504487 0.962133 0.186 Uiso 0.5 1 calc R U P B -1
C57 C 0.5151(4) 0.0745(3) 0.6876(15) 0.138(4) Uani 0.832(5) 1 d . . P A 1
H57A H 0.553786 0.060751 0.683290 0.208 Uiso 0.832(5) 1 calc R U P A 1
H57B H 0.486568 0.049107 0.699901 0.208 Uiso 0.832(5) 1 calc R U P A 1
H57C H 0.512034 0.095784 0.800798 0.208 Uiso 0.832(5) 1 calc R U P A 1
C8 C 0.8715(5) 0.4986(3) 1.0867(18) 0.126(4) Uani 0.5 1 d D U P B -1
H8A H 0.871667 0.532627 1.115610 0.189 Uiso 0.5 1 calc R U P B -1
H8B H 0.903075 0.491169 0.996604 0.189 Uiso 0.5 1 calc R U P B -1
H8C H 0.876359 0.480777 1.208903 0.189 Uiso 0.5 1 calc R U P B -1
S2A S 0.5241(12) 0.2793(9) 0.500000 0.041(3) Uani 0.168(5) 2 d S TU P A 2
C30A C 0.5369(11) 0.2184(12) 0.500000 0.035(3) Uani 0.168(5) 2 d S TU P A 2
C51A C 0.5868(12) 0.3118(11) 0.500000 0.037(3) Uani 0.168(5) 2 d S TU P A 2
C35A C 0.5994(10) 0.2097(9) 0.500000 0.027(3) Uani 0.168(5) 2 d S TU P A 2
C31A C 0.5014(12) 0.1833(11) 0.500000 0.037(3) Uani 0.168(5) 2 d S TU P A 2
H31A H 0.461293 0.189772 0.500000 0.044 Uiso 0.168(5) 2 calc R U P A 2
C50A C 0.6414(10) 0.2865(13) 0.500000 0.030(3) Uani 0.168(5) 2 d S TU P A 2
C52A C 0.5837(13) 0.3600(13) 0.500000 0.040(3) Uani 0.168(5) 2 d S TU P A 2
H52A H 0.547244 0.375178 0.500000 0.049 Uiso 0.168(5) 2 calc R U P A 2
C34A C 0.6217(10) 0.1597(12) 0.500000 0.028(3) Uani 0.168(5) 2 d S TU P A 2
N2A N 0.6420(9) 0.2401(9) 0.500000 0.025(2) Uani 0.168(5) 2 d S TU P A 2
C32A C 0.5207(9) 0.1323(11) 0.500000 0.038(3) Uani 0.168(5) 2 d DS TU P A 2
C49A C 0.6929(11) 0.3134(10) 0.500000 0.033(3) Uani 0.168(5) 2 d S TU P A 2
C53A C 0.6358(14) 0.3884(11) 0.500000 0.042(3) Uani 0.168(5) 2 d S TU P A 2
C39A C 0.6831(10) 0.1680(9) 0.500000 0.027(3) Uani 0.168(5) 2 d S TU P A 2
C33A C 0.5801(10) 0.1252(10) 0.500000 0.032(3) Uani 0.168(5) 2 d S TU P A 2
H33A H 0.593019 0.093298 0.500000 0.039 Uiso 0.168(5) 2 calc R U P A 2
C40A C 0.6940(8) 0.2159(8) 0.500000 0.024(2) Uani 0.168(5) 2 d S TU P A 2
C36A C 0.4794(13) 0.0914(12) 0.500000 0.069(6) Uani 0.168(5) 2 d S TU P A 2
C54A C 0.6873(12) 0.3621(13) 0.500000 0.035(3) Uani 0.168(5) 2 d S TU P A 2
H54A H 0.722117 0.379786 0.500000 0.042 Uiso 0.168(5) 2 calc R U P A 2
C48A C 0.7496(10) 0.2870(10) 0.500000 0.033(3) Uani 0.168(5) 2 d S TU P A 2
C55A C 0.6338(18) 0.4399(14) 0.500000 0.113(10) Uani 0.168(5) 2 d S TU P A 2
C41A C 0.7325(18) 0.137(2) 0.500000 0.029(4) Uani 0.168(5) 2 d S TU P A 2
H41A H 0.729742 0.103568 0.500000 0.034 Uiso 0.168(5) 2 calc R U P A 2
C44A C 0.7481(10) 0.2423(10) 0.500000 0.031(3) Uani 0.168(5) 2 d S TU P A 2
C38A C 0.4915(8) 0.0599(8) 0.675(5) 0.076(6) Uani 0.168(5) 1 d . U P A 2
H38D H 0.513924 0.032326 0.632978 0.115 Uiso 0.168(5) 1 calc R U P A 2
H38E H 0.455008 0.049212 0.732475 0.115 Uiso 0.168(5) 1 calc R U P A 2
H38F H 0.513315 0.077647 0.773966 0.115 Uiso 0.168(5) 1 calc R U P A 2
C37A C 0.4170(10) 0.1053(13) 0.500000 0.072(6) Uani 0.168(5) 2 d DS TU P A 2
H37D H 0.393070 0.076667 0.500000 0.107 Uiso 0.168(5) 2 calc R U P A 2
H37E H 0.408547 0.124044 0.617521 0.107 Uiso 0.084(3) 1 calc R U P A 2
H37F H 0.408547 0.124044 0.382479 0.107 Uiso 0.084(3) 1 calc R U P A 2
C47A C 0.8055(13) 0.3046(14) 0.500000 0.039(4) Uani 0.168(5) 2 d S TU P A 2
H47A H 0.807389 0.338217 0.500000 0.047 Uiso 0.168(5) 2 calc R U P A 2
C56A C 0.6015(16) 0.4682(19) 0.500000 0.132(12) Uani 0.168(5) 2 d DS TU P A 2
H56D H 0.620779 0.499046 0.500000 0.198 Uiso 0.168(5) 2 calc R U P A 2
H56E H 0.577362 0.465414 0.382479 0.198 Uiso 0.084(3) 1 calc R U P A 2
H56F H 0.577362 0.465414 0.617521 0.198 Uiso 0.084(3) 1 calc R U P A 2
C57A C 0.6942(12) 0.4547(10) 0.3188(15) 0.154(11) Uani 0.168(5) 1 d D U P A 2
H57D H 0.712432 0.425300 0.274048 0.231 Uiso 0.168(5) 1 calc R U P A 2
H57E H 0.722945 0.474634 0.383840 0.231 Uiso 0.168(5) 1 calc R U P A 2
H57F H 0.678160 0.471593 0.205734 0.231 Uiso 0.168(5) 1 calc R U P A 2
C42A C 0.7864(10) 0.1622(10) 0.500000 0.034(3) Uani 0.168(5) 2 d S TU P A 2
H42A H 0.819617 0.142606 0.500000 0.040 Uiso 0.168(5) 2 calc R U P A 2
C43A C 0.7974(14) 0.2103(11) 0.500000 0.033(3) Uani 0.168(5) 2 d S TU P A 2
C46A C 0.8548(11) 0.2846(10) 0.500000 0.041(3) Uani 0.168(5) 2 d S TU P A 2
H46A H 0.890170 0.301463 0.500000 0.050 Uiso 0.168(5) 2 calc R U P A 2
C45A C 0.8511(9) 0.2349(9) 0.500000 0.039(3) Uani 0.168(5) 2 d S TU P A 2
H45A H 0.885646 0.216930 0.500000 0.047 Uiso 0.168(5) 2 calc R U P A 2
C10 C 0.8326(5) 0.4968(3) 0.7478(18) 0.109(3) Uani 0.5 1 d D . P B -1
H10A H 0.829791 0.530760 0.720735 0.164 Uiso 0.5 1 calc R U P B -1
H10B H 0.804121 0.479704 0.668868 0.164 Uiso 0.5 1 calc R U P B -1
H10C H 0.871314 0.485597 0.714165 0.164 Uiso 0.5 1 calc R U P B -1


_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
S2 C30 1.789(8) . ?
S2 C51 1.802(7) . ?
S1 C23 1.789(4) . ?
S1 C1 1.770(5) . ?
N1 C22 1.375(6) . ?
N1 C6 1.365(5) . ?
N1 C16 1.402(6) . ?
C22 C23 1.404(7) . ?
C22 C21 1.402(6) . ?
N2 C35 1.357(8) . ?
N2 C50 1.373(9) . ?
N2 C40 1.387(8) . ?
C6 C1 1.391(6) . ?
C6 C5 1.398(6) . ?
C20 C21 1.485(7) . ?
C20 C15 1.417(7) . ?
C20 C19 1.412(7) . ?
C23 C24 1.374(6) . ?
C11 C5 1.466(7) . ?
C11 C16 1.424(7) . ?
C11 C12 1.409(7) . ?
C1 C2 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.401(7) . ?
C26 C21 1.403(6) . ?
C25 C27 1.515(6) . ?
C25 C24 1.412(6) . ?
C5 C4 1.403(7) . ?
C30 C35 1.387(9) . ?
C30 C31 1.373(9) . ?
C14 C15 1.414(7) . ?
C14 C13 1.420(8) . ?
C14 C17 1.431(8) . ?
C27 C29 1.527(7) . ?
C27 C28 1.533(5) 6_557 ?
C27 C28 1.533(5) . ?
C35 C34 1.408(9) . ?
C15 C16 1.370(7) . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.387(8) . ?
C51 C50 1.399(10) . ?
C51 C52 1.376(8) . ?
C34 C39 1.472(11) . ?
C34 C33 1.394(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.403(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(17) . ?
C47 C46 1.368(15) . ?
C41 H41 0.9500 . ?
C41 C39 1.413(11) . ?
C41 C42 1.442(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.430(8) . ?
C50 C49 1.413(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.432(9) . ?
C54 H54 0.9500 . ?
C54 C49 1.402(9) . ?
C54 C53 1.395(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18 0.9500 . ?
C39 C40 1.376(9) . ?
C43 C44 1.427(12) . ?
C43 C42 1.451(12) . ?
C43 C45 1.391(11) . ?
C48 C44 1.438(11) . ?
C48 C49 1.490(10) . ?
C44 C40 1.353(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.388(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 C36 1.466(11) . ?
C3 C7 1.544(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(9) . ?
C12 H12 0.9500 . ?
C53 C55 1.555(10) . ?
C42 H42 0.9500 . ?
C36 C38 1.532(12) . ?
C36 C37 1.526(8) . ?
C36 C37 1.526(8) 6_556 ?
C36 H56E 1.10(3) 6_556 ?
C36 H56F 1.10(3) 6_556 ?
C46 H46 0.9500 . ?
C46 C45 1.352(11) . ?
C55 C56 1.556(12) . ?
C55 C57 1.519(8) . ?
C55 C57 1.519(8) 6_556 ?
C45 H45 0.9500 . ?
C7 C9 1.487(11) . ?
C7 C8 1.390(12) . ?
C7 C10 1.769(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H37E 1.10(2) 6_556 ?
C56 H37F 1.10(2) 6_556 ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H56E 0.51(2) 6_556 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
S2A C30A 1.75(4) . ?
S2A C51A 1.72(4) . ?
C30A C35A 1.47(3) . ?
C30A C31A 1.29(4) . ?
C51A C50A 1.46(4) . ?
C51A C52A 1.37(4) . ?
C35A C34A 1.51(4) . ?
C35A N2A 1.31(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.51(4) . ?
C50A N2A 1.31(4) . ?
C50A C49A 1.42(3) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.45(4) . ?
C34A C39A 1.44(3) . ?
C34A C33A 1.37(3) . ?
N2A C40A 1.39(3) . ?
C32A C33A 1.39(3) . ?
C32A C36A 1.50(4) . ?
C49A C54A 1.38(4) . ?
C49A C48A 1.52(4) . ?
C53A C54A 1.41(4) . ?
C53A C55A 1.46(5) . ?
C39A C40A 1.38(3) . ?
C39A C41A 1.44(5) . ?
C33A H33A 0.9500 . ?
C40A C44A 1.46(3) . ?
C36A C38A 1.52(3) . ?
C36A C38A 1.52(3) 6_556 ?
C36A C37A 1.50(4) . ?
C54A H54A 0.9500 . ?
C48A C44A 1.26(4) . ?
C48A C47A 1.39(4) . ?
C55A C56A 1.10(6) . ?
C55A C57A 1.91(4) . ?
C55A C57A 1.91(4) 6_556 ?
C41A H41A 0.9500 . ?
C41A C42A 1.44(5) . ?
C44A C43A 1.46(4) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.28(4) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.38(4) . ?
C43A C45A 1.43(3) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.41(4) . ?
C45A H45A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C30 S2 C51 103.2(4) . . ?
C1 S1 C23 103.9(2) . . ?
C22 N1 C16 124.6(4) . . ?
C6 N1 C22 128.8(4) . . ?
C6 N1 C16 106.6(4) . . ?
N1 C22 C23 120.1(4) . . ?
N1 C22 C21 118.0(4) . . ?
C21 C22 C23 121.9(4) . . ?
C35 N2 C50 128.5(6) . . ?
C35 N2 C40 107.4(6) . . ?
C50 N2 C40 124.1(7) . . ?
N1 C6 C1 124.7(4) . . ?
N1 C6 C5 110.7(4) . . ?
C1 C6 C5 124.6(4) . . ?
C15 C20 C21 121.2(4) . . ?
C19 C20 C21 125.9(4) . . ?
C19 C20 C15 112.9(5) . . ?
C22 C23 S1 122.7(3) . . ?
C24 C23 S1 118.7(4) . . ?
C24 C23 C22 118.6(4) . . ?
C16 C11 C5 103.0(4) . . ?
C12 C11 C5 140.9(5) . . ?
C12 C11 C16 116.1(5) . . ?
C6 C1 S1 119.8(3) . . ?
C2 C1 S1 123.8(4) . . ?
C2 C1 C6 116.4(4) . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C21 122.5(4) . . ?
C21 C26 H26 118.7 . . ?
C26 C25 C27 122.6(4) . . ?
C26 C25 C24 117.3(4) . . ?
C24 C25 C27 120.1(4) . . ?
C22 C21 C20 117.9(4) . . ?
C22 C21 C26 117.4(4) . . ?
C26 C21 C20 124.7(4) . . ?
C6 C5 C11 108.1(4) . . ?
C6 C5 C4 117.6(4) . . ?
C4 C5 C11 134.3(4) . . ?
C35 C30 S2 119.6(5) . . ?
C31 C30 S2 123.4(5) . . ?
C31 C30 C35 117.0(6) . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 C17 114.0(5) . . ?
C13 C14 C17 124.3(5) . . ?
C25 C27 C29 112.0(4) . . ?
C25 C27 C28 109.9(3) . 6_557 ?
C25 C27 C28 109.8(3) . . ?
C29 C27 C28 108.1(3) . . ?
C29 C27 C28 108.1(3) . 6_557 ?
C28 C27 C28 108.9(4) . 6_557 ?
N2 C35 C30 125.4(6) . . ?
N2 C35 C34 110.1(6) . . ?
C30 C35 C34 124.5(7) . . ?
C14 C15 C20 127.5(5) . . ?
C16 C15 C20 118.0(4) . . ?
C16 C15 C14 114.5(5) . . ?
N1 C16 C11 111.7(4) . . ?
C15 C16 N1 120.4(4) . . ?
C15 C16 C11 127.9(5) . . ?
C23 C24 C25 122.3(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C20 C19 H19 118.3 . . ?
C18 C19 C20 123.4(5) . . ?
C18 C19 H19 118.3 . . ?
C50 C51 S2 122.5(5) . . ?
C52 C51 S2 117.0(5) . . ?
C52 C51 C50 120.5(6) . . ?
C35 C34 C39 106.1(7) . . ?
C33 C34 C35 117.0(7) . . ?
C33 C34 C39 136.9(7) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.9(14) . . ?
C39 C41 H41 121.7 . . ?
C39 C41 C42 116.7(9) . . ?
C42 C41 H41 121.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
N2 C50 C51 120.8(5) . . ?
N2 C50 C49 118.8(8) . . ?
C51 C50 C49 120.4(7) . . ?
C14 C17 H17 119.2 . . ?
C18 C17 C14 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C49 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C53 C54 C49 122.7(6) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C41 C39 C34 136.2(7) . . ?
C40 C39 C34 104.7(6) . . ?
C40 C39 C41 119.1(8) . . ?
C44 C43 C42 118.7(7) . . ?
C45 C43 C44 115.9(8) . . ?
C45 C43 C42 125.4(9) . . ?
C47 C48 C44 114.0(8) . . ?
C47 C48 C49 126.6(9) . . ?
C44 C48 C49 119.3(6) . . ?
C43 C44 C48 124.1(7) . . ?
C40 C44 C43 116.6(7) . . ?
C40 C44 C48 119.3(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 C36 119.2(7) . . ?
C33 C32 C31 119.6(7) . . ?
C33 C32 C36 121.2(7) . . ?
C50 C49 C48 117.6(7) . . ?
C54 C49 C50 117.3(6) . . ?
C54 C49 C48 125.1(6) . . ?
C2 C3 C7 119.2(5) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C7 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 120.9(6) . . ?
C53 C52 H52 119.5 . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C54 C53 C52 118.2(6) . . ?
C54 C53 C55 121.7(6) . . ?
C52 C53 C55 120.1(6) . . ?
C41 C42 C43 121.5(8) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C39 C40 N2 111.7(7) . . ?
C44 C40 N2 120.9(6) . . ?
C44 C40 C39 127.4(7) . . ?
C32 C36 C38 115.4(8) . . ?
C32 C36 C37 108.7(4) . . ?
C32 C36 C37 108.7(4) . 6_556 ?
C32 C36 H56E 104(3) . 6_556 ?
C32 C36 H56F 104(3) . 6_556 ?
C38 C36 H56E 118(3) . 6_556 ?
C38 C36 H56F 118(3) . 6_556 ?
C37 C36 C38 106.1(5) 6_556 . ?
C37 C36 C38 106.1(5) . . ?
C37 C36 C37 111.9(9) . 6_556 ?
C37 C36 H56E 13(2) . 6_556 ?
C37 C36 H56E 103.2(17) 6_556 6_556 ?
C37 C36 H56F 103.2(17) . 6_556 ?
C37 C36 H56F 13(2) 6_556 6_556 ?
H56E C36 H56F 93.2 6_556 6_556 ?
C47 C46 H46 118.7 . . ?
C45 C46 C47 122.7(11) . . ?
C45 C46 H46 118.7 . . ?
C53 C55 C56 113.5(5) . . ?
C57 C55 C53 108.2(5) . . ?
C57 C55 C53 108.2(5) 6_556 . ?
C57 C55 C56 106.3(6) . . ?
C57 C55 C56 106.3(6) 6_556 . ?
C57 C55 C57 114.5(9) 6_556 . ?
C43 C45 H45 119.4 . . ?
C46 C45 C43 121.3(8) . . ?
C46 C45 H45 119.4 . . ?
C3 C7 C10 101.4(4) . . ?
C9 C7 C3 112.5(6) . . ?
C9 C7 C10 103.2(11) . . ?
C8 C7 C3 115.1(6) . . ?
C8 C7 C9 118.9(9) . . ?
C8 C7 C10 102.7(8) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 H37E 132.7(10) . 6_556 ?
C55 C56 H37F 132.7(10) . 6_556 ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56A C56 H37E 109.5 . 6_556 ?
H56A C56 H37F 29.5 . 6_556 ?
H56B C56 H56C 109.5 . . ?
H56B C56 H37E 30.8 . 6_556 ?
H56B C56 H37F 108.4 . 6_556 ?
H56C C56 H37E 81.2 . 6_556 ?
H56C C56 H37F 82.8 . 6_556 ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C36 C37 H56E 28(5) . 6_556 ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37A C37 H56E 81.3 . 6_556 ?
H37B C37 H37C 109.5 . . ?
H37B C37 H56E 118.4 . 6_556 ?
H37C C37 H56E 123.7 . 6_556 ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C51A S2A C30A 112.4(19) . . ?
C35A C30A S2A 109(2) . . ?
C31A C30A S2A 130(2) . . ?
C31A C30A C35A 120(3) . . ?
C50A C51A S2A 118(2) . . ?
C52A C51A S2A 119(2) . . ?
C52A C51A C50A 122(3) . . ?
C30A C35A C34A 120(2) . . ?
N2A C35A C30A 130(3) . . ?
N2A C35A C34A 111(2) . . ?
C30A C31A H31A 118.5 . . ?
C30A C31A C32A 123(2) . . ?
C32A C31A H31A 118.5 . . ?
N2A C50A C51A 120(2) . . ?
N2A C50A C49A 122(3) . . ?
C49A C50A C51A 118(3) . . ?
C51A C52A H52A 119.7 . . ?
C51A C52A C53A 121(3) . . ?
C53A C52A H52A 119.7 . . ?
C39A C34A C35A 101(3) . . ?
C33A C34A C35A 115(2) . . ?
C33A C34A C39A 144(3) . . ?
C35A N2A C50A 130(2) . . ?
C35A N2A C40A 110(2) . . ?
C50A N2A C40A 120(2) . . ?
C33A C32A C31A 116(2) . . ?
C33A C32A C36A 121(2) . . ?
C36A C32A C31A 123(2) . . ?
C50A C49A C48A 118(3) . . ?
C54A C49A C50A 117(3) . . ?
C54A C49A C48A 125(2) . . ?
C52A C53A C55A 122(3) . . ?
C54A C53A C52A 115(3) . . ?
C54A C53A C55A 124(3) . . ?
C40A C39A C34A 110(2) . . ?
C40A C39A C41A 117(3) . . ?
C41A C39A C34A 134(3) . . ?
C34A C33A C32A 126(2) . . ?
C34A C33A H33A 116.8 . . ?
C32A C33A H33A 116.8 . . ?
N2A C40A C44A 120(2) . . ?
C39A C40A N2A 109(2) . . ?
C39A C40A C44A 131(2) . . ?
C32A C36A C38A 109.5(17) . . ?
C32A C36A C37A 115(2) . . ?
C37A C36A C38A 109.3(17) . . ?
C49A C54A C53A 127(3) . . ?
C49A C54A H54A 116.4 . . ?
C53A C54A H54A 116.4 . . ?
C44A C48A C49A 118(2) . . ?
C44A C48A C47A 113(3) . . ?
C47A C48A C49A 130(3) . . ?
C53A C55A C57A 101(2) . . ?
C56A C55A C53A 139(4) . . ?
C56A C55A C57A 110(3) . . ?
C57A C55A C57A 80.3(19) 6_556 . ?
C39A C41A H41A 123.3 . . ?
C42A C41A C39A 113(4) . . ?
C42A C41A H41A 123.3 . . ?
C48A C44A C40A 122(2) . . ?
C48A C44A C43A 127(2) . . ?
C43A C44A C40A 111(2) . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
H56A C37A H56C 134.4 6_556 6_556 ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C48A C47A H47A 113.6 . . ?
C46A C47A C48A 133(4) . . ?
C46A C47A H47A 113.6 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C41A C42A H42A 114.9 . . ?
C43A C42A C41A 130(3) . . ?
C43A C42A H42A 114.9 . . ?
C42A C43A C44A 118(2) . . ?
C42A C43A C45A 130(3) . . ?
C45A C43A C44A 113(2) . . ?
C47A C46A H46A 123.6 . . ?
C47A C46A C45A 113(3) . . ?
C45A C46A H46A 123.6 . . ?
C43A C45A H45A 118.7 . . ?
C46A C45A C43A 123(3) . . ?
C46A C45A H45A 118.7 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
S2 C30 C35 N2 0.0 . . . . ?
S2 C30 C35 C34 180.0 . . . . ?
S2 C30 C31 C32 180.0 . . . . ?
S2 C51 C50 N2 0.0 . . . . ?
S2 C51 C50 C49 180.0 . . . . ?
S2 C51 C52 C53 180.0 . . . . ?
S1 C23 C24 C25 180.0 . . . . ?
S1 C1 C2 C3 180.0 . . . . ?
N1 C22 C23 S1 0.0 . . . . ?
N1 C22 C23 C24 180.0 . . . . ?
N1 C22 C21 C20 0.0 . . . . ?
N1 C22 C21 C26 180.0 . . . . ?
N1 C6 C1 S1 0.0 . . . . ?
N1 C6 C1 C2 180.0 . . . . ?
N1 C6 C5 C11 0.0 . . . . ?
N1 C6 C5 C4 180.0 . . . . ?
C22 N1 C6 C1 0.0 . . . . ?
C22 N1 C6 C5 180.0 . . . . ?
C22 N1 C16 C11 180.0 . . . . ?
C22 N1 C16 C15 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
N2 C35 C34 C39 0.0 . . . . ?
N2 C35 C34 C33 180.0 . . . . ?
N2 C50 C49 C54 180.0 . . . . ?
N2 C50 C49 C48 0.0 . . . . ?
C6 N1 C22 C23 0.0 . . . . ?
C6 N1 C22 C21 180.0 . . . . ?
C6 N1 C16 C11 0.0 . . . . ?
C6 N1 C16 C15 180.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C20 C15 C16 N1 0.0 . . . . ?
C20 C15 C16 C11 180.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C23 S1 C1 C6 0.0 . . . . ?
C23 S1 C1 C2 180.0 . . . . ?
C23 C22 C21 C20 180.0 . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C11 C5 C4 C3 180.0 . . . . ?
C1 S1 C23 C22 0.0 . . . . ?
C1 S1 C23 C24 180.0 . . . . ?
C1 C6 C5 C11 180.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 180.0 . . . . ?
C26 C25 C27 C29 0.0 . . . . ?
C26 C25 C27 C28 120.1(3) . . . . ?
C26 C25 C27 C28 -120.1(3) . . . 6_557 ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C25 C26 C21 C20 180.0 . . . . ?
C21 C22 C23 S1 180.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C20 C15 C14 180.0 . . . . ?
C21 C20 C15 C16 0.0 . . . . ?
C21 C20 C19 C18 180.0 . . . . ?
C21 C26 C25 C27 180.0 . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C5 C6 C1 S1 180.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C11 C16 N1 0.0 . . . . ?
C5 C11 C16 C15 180.0 . . . . ?
C5 C11 C12 C13 180.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C3 C7 180.0 . . . . ?
C30 S2 C51 C50 0.0 . . . . ?
C30 S2 C51 C52 180.0 . . . . ?
C30 C35 C34 C39 180.0 . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C36 180.0 . . . . ?
C14 C15 C16 N1 180.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C17 C18 C19 0.0 . . . . ?
C27 C25 C24 C23 180.0 . . . . ?
C35 N2 C50 C51 0.0 . . . . ?
C35 N2 C50 C49 180.0 . . . . ?
C35 N2 C40 C39 0.0 . . . . ?
C35 N2 C40 C44 180.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C35 C34 C39 C41 180.0 . . . . ?
C35 C34 C39 C40 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C15 C20 C21 C22 0.0 . . . . ?
C15 C20 C21 C26 180.0 . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C17 C18 0.0 . . . . ?
C16 N1 C22 C23 180.0 . . . . ?
C16 N1 C22 C21 0.0 . . . . ?
C16 N1 C6 C1 180.0 . . . . ?
C16 N1 C6 C5 0.0 . . . . ?
C16 C11 C5 C6 0.0 . . . . ?
C16 C11 C5 C4 180.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C24 C25 C27 C29 180.0 . . . . ?
C24 C25 C27 C28 59.9(3) . . . 6_557 ?
C24 C25 C27 C28 -59.9(3) . . . . ?
C19 C20 C21 C22 180.0 . . . . ?
C19 C20 C21 C26 0.0 . . . . ?
C19 C20 C15 C14 0.0 . . . . ?
C19 C20 C15 C16 180.0 . . . . ?
C51 S2 C30 C35 0.0 . . . . ?
C51 S2 C30 C31 180.0 . . . . ?
C51 C50 C49 C54 0.0 . . . . ?
C51 C50 C49 C48 180.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C55 180.0 . . . . ?
C34 C39 C40 N2 0.0 . . . . ?
C34 C39 C40 C44 180.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 C36 180.0 . . . . ?
C2 C3 C7 C9 -168.4(11) . . . . ?
C2 C3 C7 C8 -28.0(6) . . . . ?
C2 C3 C7 C10 82.0(5) . . . . ?
C4 C3 C7 C9 11.6(11) . . . . ?
C4 C3 C7 C8 152.0(6) . . . . ?
C4 C3 C7 C10 -98.0(5) . . . . ?
C47 C48 C44 C43 0.0 . . . . ?
C47 C48 C44 C40 180.0 . . . . ?
C47 C48 C49 C50 180.0 . . . . ?
C47 C48 C49 C54 0.0 . . . . ?
C47 C46 C45 C43 0.0 . . . . ?
C41 C39 C40 N2 180.0 . . . . ?
C41 C39 C40 C44 0.0 . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 180.0 . . . . ?
C50 N2 C35 C30 0.0 . . . . ?
C50 N2 C35 C34 180.0 . . . . ?
C50 N2 C40 C39 180.0 . . . . ?
C50 N2 C40 C44 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C17 C14 C15 C20 0.0 . . . . ?
C17 C14 C15 C16 180.0 . . . . ?
C17 C14 C13 C12 180.0 . . . . ?
C31 C30 C35 N2 180.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C32 C36 C38 180.0 . . . . ?
C31 C32 C36 C37 -61.0(6) . . . 6_556 ?
C31 C32 C36 C37 61.0(6) . . . . ?
C54 C53 C55 C56 180.0 . . . . ?
C54 C53 C55 C57 -62.3(6) . . . 6_556 ?
C54 C53 C55 C57 62.3(6) . . . . ?
C39 C34 C33 C32 180.0 . . . . ?
C39 C41 C42 C43 0.0 . . . . ?
C43 C44 C40 N2 180.0 . . . . ?
C43 C44 C40 C39 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C44 C40 N2 0.0 . . . . ?
C48 C44 C40 C39 180.0 . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C44 C43 C45 C46 0.0 . . . . ?
C44 C48 C49 C50 0.0 . . . . ?
C44 C48 C49 C54 180.0 . . . . ?
C33 C34 C39 C41 0.0 . . . . ?
C33 C34 C39 C40 180.0 . . . . ?
C33 C32 C36 C38 0.0 . . . . ?
C33 C32 C36 C37 -119.0(6) . . . . ?
C33 C32 C36 C37 119.0(6) . . . 6_556 ?
C49 C54 C53 C52 0.0 . . . . ?
C49 C54 C53 C55 180.0 . . . . ?
C49 C48 C44 C43 180.0 . . . . ?
C49 C48 C44 C40 0.0 . . . . ?
C52 C51 C50 N2 180.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C52 C53 C55 C56 0.0 . . . . ?
C52 C53 C55 C57 117.7(6) . . . 6_556 ?
C52 C53 C55 C57 -117.7(6) . . . . ?
C12 C11 C5 C6 180.0 . . . . ?
C12 C11 C5 C4 0.0 . . . . ?
C12 C11 C16 N1 180.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C53 C54 C49 C50 0.0 . . . . ?
C53 C54 C49 C48 180.0 . . . . ?
C42 C41 C39 C34 180.0 . . . . ?
C42 C41 C39 C40 0.0 . . . . ?
C42 C43 C44 C48 180.0 . . . . ?
C42 C43 C44 C40 0.0 . . . . ?
C42 C43 C45 C46 180.0 . . . . ?
C40 N2 C35 C30 180.0 . . . . ?
C40 N2 C35 C34 0.0 . . . . ?
C40 N2 C50 C51 180.0 . . . . ?
C40 N2 C50 C49 0.0 . . . . ?
C46 C47 C48 C44 0.0 . . . . ?
C46 C47 C48 C49 180.0 . . . . ?
C45 C43 C44 C48 0.0 . . . . ?
C45 C43 C44 C40 180.0 . . . . ?
C45 C43 C42 C41 180.0 . . . . ?
S2A C30A C35A C34A 180.0 . . . . ?
S2A C30A C35A N2A 0.0 . . . . ?
S2A C30A C31A C32A 180.0 . . . . ?
S2A C51A C50A N2A 0.0 . . . . ?
S2A C51A C50A C49A 180.0 . . . . ?
S2A C51A C52A C53A 180.0 . . . . ?
C30A S2A C51A C50A 0.0 . . . . ?
C30A S2A C51A C52A 180.0 . . . . ?
C30A C35A C34A C39A 180.0 . . . . ?
C30A C35A C34A C33A 0.0 . . . . ?
C30A C35A N2A C50A 0.0 . . . . ?
C30A C35A N2A C40A 180.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C30A C31A C32A C36A 180.0 . . . . ?
C51A S2A C30A C35A 0.0 . . . . ?
C51A S2A C30A C31A 180.0 . . . . ?
C51A C50A N2A C35A 0.0 . . . . ?
C51A C50A N2A C40A 180.0 . . . . ?
C51A C50A C49A C54A 0.0 . . . . ?
C51A C50A C49A C48A 180.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C52A C53A C55A 180.0 . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C35A C34A C39A C40A 0.0 . . . . ?
C35A C34A C39A C41A 180.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C35A N2A C40A C39A 0.0 . . . . ?
C35A N2A C40A C44A 180.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C31A C30A C35A N2A 180.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C31A C32A C36A C38A -123.3(18) . . . . ?
C31A C32A C36A C38A 123.3(18) . . . 6_556 ?
C31A C32A C36A C37A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C50A N2A C40A C39A 180.0 . . . . ?
C50A N2A C40A C44A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C49A C48A C44A 0.0 . . . . ?
C50A C49A C48A C47A 180.0 . . . . ?
C52A C51A C50A N2A 180.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C52A C53A C55A C56A 0.0 . . . . ?
C52A C53A C55A C57A 138.9(12) . . . 6_556 ?
C52A C53A C55A C57A -138.9(12) . . . . ?
C34A C35A N2A C50A 180.0 . . . . ?
C34A C35A N2A C40A 0.0 . . . . ?
C34A C39A C40A N2A 0.0 . . . . ?
C34A C39A C40A C44A 180.0 . . . . ?
C34A C39A C41A C42A 180.0 . . . . ?
N2A C35A C34A C39A 0.0 . . . . ?
N2A C35A C34A C33A 180.0 . . . . ?
N2A C50A C49A C54A 180.0 . . . . ?
N2A C50A C49A C48A 0.0 . . . . ?
N2A C40A C44A C48A 0.0 . . . . ?
N2A C40A C44A C43A 180.0 . . . . ?
C49A C50A N2A C35A 180.0 . . . . ?
C49A C50A N2A C40A 0.0 . . . . ?
C49A C48A C44A C40A 0.0 . . . . ?
C49A C48A C44A C43A 180.0 . . . . ?
C49A C48A C47A C46A 180.0 . . . . ?
C39A C34A C33A C32A 180.0 . . . . ?
C39A C40A C44A C48A 180.0 . . . . ?
C39A C40A C44A C43A 0.0 . . . . ?
C39A C41A C42A C43A 0.0 . . . . ?
C33A C34A C39A C40A 180.0 . . . . ?
C33A C34A C39A C41A 0.0 . . . . ?
C33A C32A C36A C38A 56.7(18) . . . . ?
C33A C32A C36A C38A -56.7(18) . . . 6_556 ?
C33A C32A C36A C37A 180.0 . . . . ?
C40A C39A C41A C42A 0.0 . . . . ?
C40A C44A C43A C42A 0.0 . . . . ?
C40A C44A C43A C45A 180.0 . . . . ?
C36A C32A C33A C34A 180.0 . . . . ?
C54A C49A C48A C44A 180.0 . . . . ?
C54A C49A C48A C47A 0.0 . . . . ?
C54A C53A C55A C56A 180.0 . . . . ?
C54A C53A C55A C57A -41.1(12) . . . 6_556 ?
C54A C53A C55A C57A 41.1(12) . . . . ?
C48A C49A C54A C53A 180.0 . . . . ?
C48A C44A C43A C42A 180.0 . . . . ?
C48A C44A C43A C45A 0.0 . . . . ?
C48A C47A C46A C45A 0.0 . . . . ?
C55A C53A C54A C49A 180.0 . . . . ?
C41A C39A C40A N2A 180.0 . . . . ?
C41A C39A C40A C44A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C41A C42A C43A C45A 180.0 . . . . ?
C44A C48A C47A C46A 0.0 . . . . ?
C44A C43A C45A C46A 0.0 . . . . ?
C47A C48A C44A C40A 180.0 . . . . ?
C47A C48A C44A C43A 0.0 . . . . ?
C47A C46A C45A C43A 0.0 . . . . ?
C42A C43A C45A C46A 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.480
####################################################################### 
# 
# 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_yamauchi_lab_4_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2456731'
loop_
_audit_author_name
_audit_author_address
'Weifan Wang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5-ac7-012
(compiled 2024.11.06 svn.r97f918c9 for Rigaku Oxford Diffraction, GUI svn.r7082)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 N S'
_chemical_formula_sum            'C36 H29 N S'
_chemical_formula_weight         507.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.8922(3)
_cell_length_b                   13.7416(7)
_cell_length_c                   14.3528(6)
_cell_angle_alpha                74.020(4)
_cell_angle_beta                 80.891(4)
_cell_angle_gamma                80.756(4)
_cell_volume                     1280.49(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8420
_cell_measurement_theta_min      3.2400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.76a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -1 0.1889
4 1 1 0.1889
0 -1 9 0.0106
0 1 -9 0.0106
0 9 0 0.0095
0 -9 0 0.0095

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.4641 -0.8758 -1.1473 -0.0449 -0.2003 -0.9787
4.4641 0.8758 1.1473 0.0449 0.2003 0.9787
0.1385 -0.8441 8.6495 0.2284 0.9552 -0.1881
-0.1385 0.8441 -8.6495 -0.2284 -0.9552 0.1881
-0.0808 8.5935 0.4779 0.8533 -0.5213 -0.0097
0.0808 -8.5935 -0.4779 -0.8533 0.5213 0.0097

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_number            8654
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.734
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  -5.00   0.50    0.59    --  -41.81 109.00 118.00  104
  2  ω     39.00  81.00   0.50    0.59    --   41.81-109.00  22.00   84
  3  ω      8.00  33.00   0.50    0.59    --   41.81-109.00  22.00   50
  4  ω   -156.00-127.00   0.50    2.34    -- -103.00-109.00  22.00   58
  5  ω    -88.00 -61.00   0.50    2.34    -- -103.00 109.00 118.00   54
  6  ω    102.00 128.00   0.50    2.34    --  110.45 109.00 118.00   52
  7  ω    -33.00  35.00   0.50    0.59    --  -41.81  38.00 -30.00  136
  8  ω    -32.00  34.00   0.50    0.59    --  -41.81  38.00  30.00  132
  9  ω    -33.00  29.00   0.50    0.59    --  -41.81  38.00 -90.00  124
 10  ω    -25.00  26.00   0.50    0.59    --   41.81 -77.00 -60.00  102
 11  ω     13.00  98.00   0.50    0.59    --   41.81  77.00 120.00  170
 12  ω     32.00  67.00   0.50    0.59    --   41.81 -77.00 -60.00   70
 13  ω     47.00  72.00   0.50    0.59    --   41.81-125.00-180.00   50
 14  ω    -55.00 -29.00   0.50    2.34    -- -103.00  61.00 -30.00   52
 15  ω   -171.00-106.00   0.50    2.34    -- -103.00 -95.00 -60.00  130
 16  ω   -106.00 -42.00   0.50    2.34    -- -103.00 105.00 147.34  128
 17  ω    -67.00 -29.00   0.50    2.34    -- -103.00 103.00  -8.15   76
 18  ω   -107.00 -74.00   0.50    2.34    -- -103.00 103.00  -8.15   66
 19  ω   -172.00 -82.00   0.50    2.34    -- -103.00 -45.00  90.00  180
 20  ω    -77.00 -52.00   0.50    2.34    -- -103.00  77.00-150.00   50
 21  ω   -159.00 -91.00   0.50    2.34    -- -103.00 -45.00  60.00  136
 22  ω    -60.00 -29.00   0.50    2.34    -- -103.00  61.00-120.00   62
 23  ω   -108.00 -81.00   0.50    2.34    -- -103.00 110.00 107.60   54
 24  ω     83.00 176.00   0.50    2.34    --  110.45  77.00-180.00  186
 25  ω     35.00  60.00   0.50    2.34    --  110.45 -45.00 -30.00   50
 26  ω     36.00 115.00   0.50    2.34    --  110.45 -77.00-180.00  158
 27  ω     56.00  98.00   0.50    2.34    --  110.45 -95.00  90.00   84
 28  ω     89.00 174.00   0.50    2.34    --  110.45  45.00 -30.00  170
 29  ω     60.00  98.00   0.50    2.34    --  110.45-125.00 -30.00   76
 30  ω     35.00  61.00   0.50    2.34    --  110.45 -45.00-120.00   52
 31  ω     53.00 105.00   0.50    2.34    --  110.45 -95.00  30.00  104
 32  ω     89.00 175.00   0.50    2.34    --  110.45  30.00 -60.00  172
 33  ω    130.00 172.00   0.50    2.34    --  110.45  77.00 -90.00   84
 34  ω     42.00  88.00   0.50    2.34    --  110.45-125.00  30.00   92
 35  ω     35.00  60.00   0.50    2.34    --  110.45 -45.00-150.00   50
 36  ω     55.00 103.00   0.50    2.34    --  110.45-109.00  22.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182938000
_diffrn_orient_matrix_UB_12      0.0971167000
_diffrn_orient_matrix_UB_13      0.0361797000
_diffrn_orient_matrix_UB_21      0.0312552000
_diffrn_orient_matrix_UB_22      -0.0661202000
_diffrn_orient_matrix_UB_23      0.1034826000
_diffrn_orient_matrix_UB_31      0.2252237000
_diffrn_orient_matrix_UB_32      0.0023876000
_diffrn_orient_matrix_UB_33      -0.0251184000
_diffrn_oxdiff_digest_hkl        
;
437f1e827accfe99ef52e2834dc9dd398acc1f
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7571
_reflns_number_total             8654
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.76a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.125a 64-bit (release 04-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.76a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1336P)²+0.8104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5406(19)
 0.4594(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C23(H23), C14(H14), C2(H2), C19(H19), C4(H4), C10(H10), C21(H21),
 C17(H17), C16(H16), C20(H20)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C32(H32A,H32B,
 H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.71295(14) 0.10562(6) 0.38764(6) 0.0285(2) Uani 1 1 d . . . . .
N1 N 0.7240(4) 0.3246(2) 0.3981(2) 0.0259(6) Uani 1 1 d . . . . .
C25 C 0.7402(5) 0.4640(2) 0.4651(2) 0.0247(7) Uani 1 1 d . . . . .
C8 C 0.7098(5) 0.0810(2) 0.5830(3) 0.0289(7) Uani 1 1 d . . . . .
H8 H 0.709468 0.010956 0.586633 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7301(5) 0.4422(2) 0.6368(2) 0.0260(7) Uani 1 1 d . . . . .
H23 H 0.718978 0.401517 0.702228 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7490(5) 0.5489(2) 0.6188(3) 0.0273(7) Uani 1 1 d . . . . .
C5 C 0.7502(5) 0.4018(2) 0.2352(3) 0.0278(7) Uani 1 1 d . . . . .
C27 C 0.7600(5) 0.5689(2) 0.4437(3) 0.0257(7) Uani 1 1 d . . . . .
C9 C 0.7082(5) 0.1112(2) 0.6684(2) 0.0279(7) Uani 1 1 d . . . . .
C24 C 0.7278(5) 0.3978(2) 0.5631(2) 0.0243(7) Uani 1 1 d . . . . .
C26 C 0.7388(5) 0.4253(2) 0.3869(3) 0.0261(7) Uani 1 1 d . . . . .
C14 C 0.7707(5) 0.5834(2) 0.2670(2) 0.0275(7) Uani 1 1 d . . . . .
H14 H 0.779835 0.623691 0.201372 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7299(5) 0.2161(3) 0.2880(3) 0.0290(7) Uani 1 1 d . . . . .
C7 C 0.7118(5) 0.1516(2) 0.4930(2) 0.0260(7) Uani 1 1 d . . . . .
C12 C 0.7155(5) 0.2548(2) 0.4882(2) 0.0243(6) Uani 1 1 d . . . . .
C28 C 0.7633(5) 0.6116(2) 0.5214(3) 0.0261(7) Uani 1 1 d . . . . .
C15 C 0.7740(5) 0.6279(3) 0.3429(3) 0.0279(7) Uani 1 1 d . . . . .
C2 C 0.7392(6) 0.2167(3) 0.1911(3) 0.0319(7) Uani 1 1 d . . . . .
H2 H 0.735887 0.154560 0.174807 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7536(5) 0.4783(3) 0.2879(2) 0.0267(7) Uani 1 1 d . . . . .
C19 C 0.7905(5) 0.7580(3) 0.5798(3) 0.0340(8) Uani 1 1 d . . . . .
H19 H 0.805159 0.828049 0.567893 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7581(6) 0.3991(3) 0.1380(3) 0.0332(8) Uani 1 1 d . . . . .
H4 H 0.766695 0.460169 0.087377 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7139(5) 0.2884(2) 0.5723(2) 0.0262(7) Uani 1 1 d . . . . .
C34 C 0.7306(6) -0.0764(3) 0.7620(3) 0.0335(8) Uani 1 1 d . . . . .
H34A H 0.620655 -0.086340 0.731273 0.050 Uiso 1 1 calc R U . . .
H34B H 0.730070 -0.122499 0.827664 0.050 Uiso 1 1 calc R U . . .
H34C H 0.856156 -0.091053 0.722649 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7335(5) 0.3089(3) 0.3074(2) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.7536(6) 0.3078(3) 0.1148(3) 0.0348(8) Uani 1 1 d . . . . .
C10 C 0.7087(5) 0.2145(3) 0.6613(2) 0.0268(7) Uani 1 1 d . . . . .
H10 H 0.705453 0.235383 0.719432 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7546(5) 0.5942(3) 0.6947(3) 0.0305(7) Uani 1 1 d . . . . .
H21 H 0.743586 0.554039 0.760362 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7837(5) 0.7177(2) 0.5020(3) 0.0282(7) Uani 1 1 d . . . . .
C17 C 0.7989(5) 0.7761(3) 0.4015(3) 0.0320(8) Uani 1 1 d . . . . .
H17 H 0.811229 0.846686 0.387098 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7072(6) 0.0340(3) 0.7690(3) 0.0316(8) Uani 1 1 d . . . . .
C16 C 0.7963(5) 0.7342(3) 0.3274(3) 0.0308(7) Uani 1 1 d . . . . .
H16 H 0.809546 0.776101 0.262441 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7761(5) 0.6968(3) 0.6753(3) 0.0322(8) Uani 1 1 d . . . . .
H20 H 0.781066 0.725701 0.727670 0.039 Uiso 1 1 calc R U . . .
C36 C 0.8823(7) 0.0449(3) 0.8183(3) 0.0457(11) Uani 1 1 d . . . . .
H36A H 1.006909 0.029109 0.778703 0.069 Uiso 1 1 calc R U . . .
H36B H 0.879605 -0.002485 0.883370 0.069 Uiso 1 1 calc R U . . .
H36C H 0.872080 0.114958 0.824183 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5121(7) 0.0548(3) 0.8325(3) 0.0448(10) Uani 1 1 d . . . . .
H35A H 0.498375 0.124394 0.840184 0.067 Uiso 1 1 calc R U . . .
H35B H 0.512223 0.006052 0.896800 0.067 Uiso 1 1 calc R U . . .
H35C H 0.400911 0.047349 0.801121 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7654(8) 0.3010(3) 0.0097(3) 0.0445(10) Uani 1 1 d . . . . .
C32 C 0.7876(9) 0.4046(4) -0.0646(3) 0.0555(12) Uani 1 1 d . . . . .
H32A H 0.668944 0.452614 -0.055580 0.083 Uiso 1 1 calc R U . . .
H32B H 0.804111 0.395763 -0.130957 0.083 Uiso 1 1 calc R U . . .
H32C H 0.903897 0.431488 -0.054531 0.083 Uiso 1 1 calc R U . . .
C31 C 0.9507(10) 0.2285(4) -0.0134(3) 0.0630(15) Uani 1 1 d . . . . .
H31A H 1.068228 0.251663 -0.000057 0.095 Uiso 1 1 calc R U . . .
H31B H 0.964479 0.228373 -0.082430 0.095 Uiso 1 1 calc R U . . .
H31C H 0.937209 0.159319 0.027413 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5822(10) 0.2626(5) -0.0048(4) 0.0730(18) Uani 1 1 d . . . . .
H30A H 0.573164 0.193799 0.037802 0.109 Uiso 1 1 calc R U . . .
H30B H 0.589537 0.260743 -0.073051 0.109 Uiso 1 1 calc R U . . .
H30C H 0.464835 0.308313 0.011399 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.781(3) . ?
S1 C7 1.791(3) . ?
N1 C26 1.366(4) . ?
N1 C12 1.381(4) . ?
N1 C6 1.368(4) . ?
C25 C27 1.413(4) . ?
C25 C24 1.448(4) . ?
C25 C26 1.370(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(5) . ?
C8 C7 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.440(4) . ?
C23 C24 1.362(5) . ?
C22 C28 1.423(5) . ?
C22 C21 1.405(5) . ?
C5 C13 1.459(5) . ?
C5 C4 1.398(5) . ?
C5 C6 1.413(4) . ?
C27 C28 1.400(5) . ?
C27 C15 1.448(5) . ?
C9 C10 1.396(5) . ?
C9 C33 1.538(4) . ?
C24 C11 1.490(4) . ?
C26 C13 1.404(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C13 1.413(4) . ?
C1 C2 1.380(5) . ?
C1 C6 1.383(5) . ?
C7 C12 1.405(4) . ?
C12 C11 1.403(5) . ?
C28 C18 1.433(4) . ?
C15 C16 1.446(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(5) . ?
C19 C20 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(5) . ?
C11 C10 1.395(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.529(5) . ?
C3 C29 1.525(5) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.387(5) . ?
C18 C17 1.441(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.345(5) . ?
C33 C36 1.538(5) . ?
C33 C35 1.534(6) . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 C32 1.539(6) . ?
C29 C31 1.541(7) . ?
C29 C30 1.508(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 S1 C7 104.19(16) . . ?
C26 N1 C12 122.4(3) . . ?
C26 N1 C6 108.1(3) . . ?
C6 N1 C12 129.3(3) . . ?
C27 C25 C24 123.3(3) . . ?
C26 C25 C27 116.5(3) . . ?
C26 C25 C24 120.2(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C24 C23 C22 122.2(3) . . ?
C28 C22 C23 119.8(3) . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 C28 118.1(3) . . ?
C4 C5 C13 137.1(3) . . ?
C4 C5 C6 117.1(3) . . ?
C6 C5 C13 105.8(3) . . ?
C25 C27 C15 118.9(3) . . ?
C28 C27 C25 118.4(3) . . ?
C28 C27 C15 122.7(3) . . ?
C8 C9 C33 121.9(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C33 119.6(3) . . ?
C25 C24 C11 116.4(3) . . ?
C23 C24 C25 116.5(3) . . ?
C23 C24 C11 127.1(3) . . ?
N1 C26 C25 121.9(3) . . ?
N1 C26 C13 110.9(3) . . ?
C25 C26 C13 127.2(3) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C2 C1 S1 124.8(3) . . ?
C2 C1 C6 116.5(3) . . ?
C6 C1 S1 118.8(3) . . ?
C8 C7 S1 117.8(2) . . ?
C8 C7 C12 119.0(3) . . ?
C12 C7 S1 123.2(2) . . ?
N1 C12 C7 118.9(3) . . ?
N1 C12 C11 119.3(3) . . ?
C11 C12 C7 121.8(3) . . ?
C22 C28 C18 120.6(3) . . ?
C27 C28 C22 119.7(3) . . ?
C27 C28 C18 119.7(3) . . ?
C14 C15 C27 121.5(3) . . ?
C14 C15 C16 123.2(3) . . ?
C16 C15 C27 115.3(3) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C26 C13 C5 105.2(3) . . ?
C26 C13 C14 116.1(3) . . ?
C14 C13 C5 138.7(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C12 C11 C24 119.8(3) . . ?
C10 C11 C24 123.2(3) . . ?
C10 C11 C12 117.0(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
N1 C6 C5 110.0(3) . . ?
N1 C6 C1 125.5(3) . . ?
C1 C6 C5 124.5(3) . . ?
C2 C3 C29 118.3(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C29 122.3(3) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 H10 118.7 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C28 C18 C17 117.4(3) . . ?
C19 C18 C28 118.7(3) . . ?
C19 C18 C17 123.8(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 H17 118.8 . . ?
C9 C33 C36 109.2(3) . . ?
C34 C33 C9 112.5(3) . . ?
C34 C33 C36 107.1(3) . . ?
C34 C33 C35 108.7(3) . . ?
C35 C33 C9 109.6(3) . . ?
C35 C33 C36 109.7(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C29 C32 112.3(3) . . ?
C3 C29 C31 109.4(4) . . ?
C32 C29 C31 106.2(4) . . ?
C30 C29 C3 110.2(4) . . ?
C30 C29 C32 108.7(4) . . ?
C30 C29 C31 110.0(5) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -179.7(3) . . . . ?
S1 C1 C6 N1 -0.4(5) . . . . ?
S1 C1 C6 C5 178.8(3) . . . . ?
S1 C7 C12 N1 -1.1(4) . . . . ?
S1 C7 C12 C11 179.8(3) . . . . ?
N1 C26 C13 C5 -0.9(4) . . . . ?
N1 C26 C13 C14 -179.7(3) . . . . ?
N1 C12 C11 C24 -2.0(5) . . . . ?
N1 C12 C11 C10 -178.9(3) . . . . ?
C25 C27 C28 C22 0.7(5) . . . . ?
C25 C27 C28 C18 179.9(3) . . . . ?
C25 C27 C15 C14 -0.8(5) . . . . ?
C25 C27 C15 C16 -179.3(3) . . . . ?
C25 C24 C11 C12 0.7(4) . . . . ?
C25 C24 C11 C10 177.4(3) . . . . ?
C25 C26 C13 C5 178.4(3) . . . . ?
C25 C26 C13 C14 -0.4(5) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C8 C9 C33 C34 6.2(5) . . . . ?
C8 C9 C33 C36 125.0(4) . . . . ?
C8 C9 C33 C35 -114.8(4) . . . . ?
C8 C7 C12 N1 177.9(3) . . . . ?
C8 C7 C12 C11 -1.1(5) . . . . ?
C23 C22 C28 C27 -0.3(5) . . . . ?
C23 C22 C28 C18 -179.5(3) . . . . ?
C23 C22 C21 C20 178.9(3) . . . . ?
C23 C24 C11 C12 -179.3(3) . . . . ?
C23 C24 C11 C10 -2.5(5) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C22 C23 C24 C11 178.4(3) . . . . ?
C22 C28 C18 C19 0.4(5) . . . . ?
C22 C28 C18 C17 179.5(3) . . . . ?
C22 C21 C20 C19 0.7(5) . . . . ?
C5 C4 C3 C2 0.5(6) . . . . ?
C5 C4 C3 C29 -178.9(4) . . . . ?
C27 C25 C24 C23 1.9(5) . . . . ?
C27 C25 C24 C11 -178.1(3) . . . . ?
C27 C25 C26 N1 178.8(3) . . . . ?
C27 C25 C26 C13 -0.4(5) . . . . ?
C27 C28 C18 C19 -178.8(3) . . . . ?
C27 C28 C18 C17 0.4(5) . . . . ?
C27 C15 C16 C17 -1.6(5) . . . . ?
C9 C8 C7 S1 -179.8(3) . . . . ?
C9 C8 C7 C12 1.0(5) . . . . ?
C24 C25 C27 C28 -1.5(5) . . . . ?
C24 C25 C27 C15 179.1(3) . . . . ?
C24 C25 C26 N1 0.6(5) . . . . ?
C24 C25 C26 C13 -178.6(3) . . . . ?
C24 C23 C22 C28 0.8(5) . . . . ?
C24 C23 C22 C21 -178.9(3) . . . . ?
C24 C11 C10 C9 -175.9(3) . . . . ?
C26 N1 C12 C7 -176.4(3) . . . . ?
C26 N1 C12 C11 2.7(5) . . . . ?
C26 N1 C6 C5 -1.4(4) . . . . ?
C26 N1 C6 C1 177.9(3) . . . . ?
C26 C25 C27 C28 -179.6(3) . . . . ?
C26 C25 C27 C15 1.0(4) . . . . ?
C26 C25 C24 C23 180.0(3) . . . . ?
C26 C25 C24 C11 0.0(4) . . . . ?
C14 C15 C16 C17 179.9(3) . . . . ?
C1 S1 C7 C8 -176.8(3) . . . . ?
C1 S1 C7 C12 2.3(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C29 179.3(4) . . . . ?
C7 S1 C1 C2 178.7(3) . . . . ?
C7 S1 C1 C6 -1.5(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C7 C8 C9 C33 -179.6(3) . . . . ?
C7 C12 C11 C24 177.1(3) . . . . ?
C7 C12 C11 C10 0.1(5) . . . . ?
C12 N1 C26 C25 -2.0(5) . . . . ?
C12 N1 C26 C13 177.3(3) . . . . ?
C12 N1 C6 C5 -176.9(3) . . . . ?
C12 N1 C6 C1 2.4(6) . . . . ?
C12 C11 C10 C9 1.0(5) . . . . ?
C28 C22 C21 C20 -0.8(5) . . . . ?
C28 C27 C15 C14 179.9(3) . . . . ?
C28 C27 C15 C16 1.4(5) . . . . ?
C28 C18 C17 C16 -0.6(5) . . . . ?
C15 C27 C28 C22 -180.0(3) . . . . ?
C15 C27 C28 C18 -0.8(5) . . . . ?
C15 C14 C13 C5 -177.7(4) . . . . ?
C15 C14 C13 C26 0.7(5) . . . . ?
C2 C1 C6 N1 179.4(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C2 C3 C29 C32 -178.0(4) . . . . ?
C2 C3 C29 C31 -60.3(5) . . . . ?
C2 C3 C29 C30 60.7(6) . . . . ?
C13 C5 C4 C3 179.1(4) . . . . ?
C13 C5 C6 N1 0.9(4) . . . . ?
C13 C5 C6 C1 -178.4(3) . . . . ?
C13 C14 C15 C27 -0.1(5) . . . . ?
C13 C14 C15 C16 178.3(3) . . . . ?
C19 C18 C17 C16 178.5(3) . . . . ?
C4 C5 C13 C26 179.7(4) . . . . ?
C4 C5 C13 C14 -1.9(7) . . . . ?
C4 C5 C6 N1 -178.9(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C4 C3 C29 C32 1.4(6) . . . . ?
C4 C3 C29 C31 119.1(4) . . . . ?
C4 C3 C29 C30 -119.9(5) . . . . ?
C6 N1 C26 C25 -177.9(3) . . . . ?
C6 N1 C26 C13 1.5(4) . . . . ?
C6 N1 C12 C7 -1.5(5) . . . . ?
C6 N1 C12 C11 177.6(3) . . . . ?
C6 C5 C13 C26 0.0(3) . . . . ?
C6 C5 C13 C14 178.4(4) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C10 C9 C33 C34 -173.4(3) . . . . ?
C10 C9 C33 C36 -54.6(4) . . . . ?
C10 C9 C33 C35 65.6(4) . . . . ?
C21 C22 C28 C27 179.4(3) . . . . ?
C21 C22 C28 C18 0.3(5) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C18 C17 C16 C15 1.3(5) . . . . ?
C33 C9 C10 C11 178.6(3) . . . . ?
C20 C19 C18 C28 -0.5(5) . . . . ?
C20 C19 C18 C17 -179.6(3) . . . . ?

_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.470
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5406(19) 7311 5710 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4594(19) 7280 5710 nmt 1.0005 -0.0004 -0.0002 0.6393 -0.9995 -0.0006 0.6508
0.0010 -1.0003

_twin_special_details            
;
Component 2 rotated by 179.8783° 
around [0.91 0.29 0.30] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
####################################################################### 
# 
# 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_cqy
_database_code_depnum_ccdc_archive 'CCDC 2456732'
loop_
_audit_author_name
_audit_author_address
'Weifan Wang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 N S'
_chemical_formula_sum            'C39 H37 N S'
_chemical_formula_weight         551.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N 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'
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                   12.9992(3)
_cell_length_b                   15.7713(4)
_cell_length_c                   14.4358(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.225(2)
_cell_angle_gamma                90
_cell_volume                     2912.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10975
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9970
_cell_measurement_theta_min      3.3940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21728
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.799
_diffrn_reflns_theta_min         4.188
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     72.00 115.00   0.50    0.50    --   99.00-130.00  29.00   86
  2  ω     48.00  97.00   0.50    0.50    --   99.00-125.00 150.00   98
  3  ω     51.00 112.00   0.50    0.50    --   99.00-125.00 -30.00  122
  4  ω     38.00  97.00   0.50    0.20    --   45.87-138.00-145.00  118
  5  ω     65.00  92.00   0.50    0.50    --   99.00-138.00-145.00   54
  6  ω     67.00 107.00   0.50    0.50    --   99.00 -77.00-150.00   80
  7  ω     34.00  60.00   0.50    0.50    --   99.00 -77.00-150.00   52
  8  ω     27.00  52.00   0.50    0.50    --   99.00 -45.00-150.00   50
  9  ω    -29.00  26.00   0.50    0.20    --   45.87 -19.00-120.00  110
 10  ω     27.00  52.00   0.50    0.50    --   99.00 -45.00 -30.00   50
 11  ω     27.00  52.00   0.50    0.50    --   99.00 -45.00 150.00   50
 12  ω     86.00 158.00   0.50    0.50    --   99.00  30.00  90.00  144
 13  ω     75.00 101.00   0.50    0.50    --   99.00 138.00 -83.00   52
 14  ω     99.00 125.00   0.50    0.50    --   99.00  45.00 -90.00   52
 15  ω    135.00 172.00   0.50    0.50    --   99.00  45.00 -90.00   74
 16  ω     22.00 117.00   0.50    0.20    --   45.87  77.00-180.00  190
 17  ω    -69.00 -43.00   0.50    0.20    --  -45.87 138.00 -83.00   52
 18  ω    -98.00 -73.00   0.50    0.50    --  -99.00 138.00 -83.00   50
 19  ω    -71.00 -45.00   0.50    0.50    --  -99.00  77.00 -60.00   52
 20  ω   -115.00 -35.00   0.50    0.50    --  -99.00 130.00 101.00  160
 21  ω   -108.00 -65.00   0.50    0.50    --  -99.00 109.00  77.38   86
 22  ω   -101.00 -30.00   0.50    0.50    --  -99.00  77.00 120.00  142
 23  ω   -167.00 -82.00   0.50    0.50    --  -99.00 -61.00 -60.00  170
 24  ω   -116.00 -67.00   0.50    0.20    --  -45.87-138.00-145.00   98
 25  ω   -157.00 -66.00   0.50    0.50    --  -99.00-138.00-145.00  182
 26  ω   -107.00 -71.00   0.50    0.20    --  -45.87-130.00  29.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061837000
_diffrn_orient_matrix_UB_12      0.0408301000
_diffrn_orient_matrix_UB_13      0.0977229000
_diffrn_orient_matrix_UB_21      -0.0062155000
_diffrn_orient_matrix_UB_22      0.0887164000
_diffrn_orient_matrix_UB_23      -0.0454377000
_diffrn_orient_matrix_UB_31      -0.1201023000
_diffrn_orient_matrix_UB_32      -0.0025648000
_diffrn_orient_matrix_UB_33      -0.0119097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4288
_reflns_number_total             5625
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²+6.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2404
_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:
 C5(H5), C6(H6), C7(H7), C14(H14), C16(H16), C19(H19), C21(H21), C28(H28),
 C30(H30), C36(H36)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47324(7) 0.33521(6) 0.61986(7) 0.0343(3) Uani 1 1 d . . . . .
N1 N 0.5379(2) 0.4109(2) 0.4423(2) 0.0325(7) Uani 1 1 d . . . . .
C1 C 0.3944(3) 0.3579(2) 0.5090(3) 0.0317(8) Uani 1 1 d . . . . .
C2 C 0.4320(3) 0.3944(2) 0.4328(3) 0.0298(8) Uani 1 1 d . . . . .
C3 C 0.3673(3) 0.4133(2) 0.3469(3) 0.0297(7) Uani 1 1 d . . . . .
C4 C 0.4136(3) 0.4506(2) 0.2691(3) 0.0295(7) Uani 1 1 d . . . . .
C5 C 0.3583(3) 0.4736(2) 0.1816(3) 0.0335(8) Uani 1 1 d . . . . .
H5 H 0.284447 0.467304 0.168205 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4118(3) 0.5064(3) 0.1126(3) 0.0358(8) Uani 1 1 d . . . . .
H6 H 0.372649 0.521640 0.052960 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5187(3) 0.5172(2) 0.1283(3) 0.0328(8) Uani 1 1 d . . . . .
H7 H 0.551528 0.539580 0.079877 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5792(3) 0.4954(2) 0.2154(3) 0.0310(8) Uani 1 1 d . . . . .
C9 C 0.5242(3) 0.4625(2) 0.2844(3) 0.0300(7) Uani 1 1 d . . . . .
C10 C 0.5839(3) 0.4420(2) 0.3710(3) 0.0310(8) Uani 1 1 d . . . . .
C12 C 0.6159(3) 0.3936(2) 0.5176(3) 0.0305(8) Uani 1 1 d . . . . .
C13 C 0.7132(3) 0.4150(2) 0.4939(3) 0.0318(8) Uani 1 1 d . . . . .
C14 C 0.8020(3) 0.4007(2) 0.5641(3) 0.0336(8) Uani 1 1 d . . . . .
H14 H 0.869426 0.414891 0.552098 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7916(3) 0.3660(2) 0.6508(3) 0.0346(8) Uani 1 1 d . . . . .
C16 C 0.6900(3) 0.3456(2) 0.6692(3) 0.0341(8) Uani 1 1 d . . . . .
H16 H 0.683130 0.322452 0.728562 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6014(3) 0.3592(2) 0.6020(3) 0.0309(8) Uani 1 1 d . . . . .
C19 C 0.2885(3) 0.3385(2) 0.4971(3) 0.0321(8) Uani 1 1 d . . . . .
H19 H 0.261267 0.314107 0.547855 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2209(3) 0.3542(2) 0.4116(3) 0.0322(8) Uani 1 1 d . . . . .
C21 C 0.2605(3) 0.3922(2) 0.3381(3) 0.0327(8) Uani 1 1 d . . . . .
H21 H 0.214543 0.404202 0.280720 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1058(3) 0.3278(3) 0.4028(3) 0.0369(9) Uani 1 1 d . . . . .
C23 C 0.0452(3) 0.3359(3) 0.3025(3) 0.0413(9) Uani 1 1 d . . . . .
H23A H 0.044074 0.395375 0.282789 0.062 Uiso 1 1 calc R U . . .
H23B H -0.026542 0.315830 0.300158 0.062 Uiso 1 1 calc R U . . .
H23C H 0.079246 0.301534 0.259997 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0983(3) 0.2350(3) 0.4330(3) 0.0484(11) Uani 1 1 d . . . . .
H24A H 0.132304 0.198417 0.392505 0.073 Uiso 1 1 calc R U . . .
H24B H 0.024627 0.218848 0.427121 0.073 Uiso 1 1 calc R U . . .
H24C H 0.133194 0.228390 0.498556 0.073 Uiso 1 1 calc R U . . .
C25 C 0.0531(3) 0.3852(3) 0.4669(4) 0.0533(12) Uani 1 1 d . . . . .
H25A H 0.089395 0.379428 0.532171 0.080 Uiso 1 1 calc R U . . .
H25B H -0.020182 0.368422 0.462542 0.080 Uiso 1 1 calc R U . . .
H25C H 0.056550 0.444374 0.446872 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6908(3) 0.4472(2) 0.3973(3) 0.0321(8) Uani 1 1 d . . . . .
C27 C 0.6920(3) 0.5039(2) 0.2400(3) 0.0315(8) Uani 1 1 d . . . . .
C28 C 0.7460(3) 0.4804(2) 0.3277(3) 0.0335(8) Uani 1 1 d . . . . .
H28 H 0.819840 0.486314 0.341817 0.040 Uiso 1 1 calc R U . . .
C29 C 0.8507(3) 0.5954(3) 0.0207(3) 0.0351(8) Uani 1 1 d . . . . .
C30 C 0.8452(3) 0.5096(2) 0.0399(3) 0.0323(8) Uani 1 1 d . . . . .
H30 H 0.876351 0.470424 0.003271 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7953(3) 0.4785(2) 0.1117(3) 0.0324(8) Uani 1 1 d . . . . .
C32 C 0.7500(3) 0.5367(2) 0.1661(3) 0.0316(8) Uani 1 1 d . . . . .
C33 C 0.7567(3) 0.6236(3) 0.1492(3) 0.0358(8) Uani 1 1 d . . . . .
C34 C 0.7135(4) 0.6882(3) 0.2093(3) 0.0467(10) Uani 1 1 d . . . . .
H34A H 0.639831 0.675541 0.210134 0.070 Uiso 1 1 calc R U . . .
H34B H 0.719343 0.744973 0.183211 0.070 Uiso 1 1 calc R U . . .
H34C H 0.753215 0.685983 0.273685 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7897(3) 0.3847(3) 0.1267(3) 0.0398(9) Uani 1 1 d . . . . .
H35A H 0.832777 0.369605 0.187212 0.060 Uiso 1 1 calc R U . . .
H35B H 0.815669 0.354880 0.075846 0.060 Uiso 1 1 calc R U . . .
H35C H 0.717027 0.368175 0.126691 0.060 Uiso 1 1 calc R U . . .
C36 C 0.8061(3) 0.6521(3) 0.0767(3) 0.0374(9) Uani 1 1 d . . . . .
H36 H 0.809532 0.711214 0.065137 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9023(3) 0.6274(3) -0.0576(3) 0.0419(9) Uani 1 1 d . . . . .
H37A H 0.961345 0.663968 -0.031585 0.063 Uiso 1 1 calc R U . . .
H37B H 0.851688 0.659866 -0.102279 0.063 Uiso 1 1 calc R U . . .
H37C H 0.927614 0.579222 -0.090118 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8892(3) 0.3467(3) 0.7245(3) 0.0374(9) Uani 1 1 d . . . . .
C39 C 0.8642(3) 0.3282(3) 0.8229(3) 0.0472(10) Uani 1 1 d . . . . .
H39A H 0.825968 0.376210 0.843429 0.071 Uiso 1 1 calc R U . . .
H39B H 0.929559 0.319756 0.867627 0.071 Uiso 1 1 calc R U . . .
H39C H 0.821325 0.276883 0.820393 0.071 Uiso 1 1 calc R U . . .
C40 C 0.9450(4) 0.2691(3) 0.6915(4) 0.0530(11) Uani 1 1 d . . . . .
H40A H 0.898405 0.219832 0.686584 0.080 Uiso 1 1 calc R U . . .
H40B H 1.008676 0.257148 0.737050 0.080 Uiso 1 1 calc R U . . .
H40C H 0.963388 0.280972 0.629803 0.080 Uiso 1 1 calc R U . . .
C41 C 0.9636(4) 0.4224(3) 0.7345(3) 0.0523(12) Uani 1 1 d . . . . .
H41A H 0.983774 0.434554 0.673560 0.078 Uiso 1 1 calc R U . . .
H41B H 1.026166 0.409245 0.780903 0.078 Uiso 1 1 calc R U . . .
H41C H 0.928608 0.472109 0.755385 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.777(4) . ?
S1 C17 1.772(4) . ?
N1 C2 1.383(5) . ?
N1 C10 1.369(5) . ?
N1 C12 1.376(5) . ?
C1 C2 1.404(5) . ?
C1 C19 1.391(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.487(5) . ?
C3 C21 1.411(5) . ?
C4 C5 1.386(5) . ?
C4 C9 1.427(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(5) . ?
C8 C9 1.423(5) . ?
C8 C27 1.452(5) . ?
C9 C10 1.388(5) . ?
C10 C26 1.377(5) . ?
C12 C13 1.408(5) . ?
C12 C17 1.376(5) . ?
C13 C14 1.412(5) . ?
C13 C26 1.465(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 C16 1.429(5) . ?
C15 C38 1.534(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(5) . ?
C20 C21 1.395(5) . ?
C20 C22 1.536(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.526(6) . ?
C22 C24 1.536(6) . ?
C22 C25 1.541(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.433(5) . ?
C27 C28 1.385(5) . ?
C27 C32 1.504(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 C36 1.397(6) . ?
C29 C37 1.501(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(5) . ?
C31 C32 1.403(5) . ?
C31 C35 1.500(5) . ?
C32 C33 1.397(5) . ?
C33 C34 1.510(6) . ?
C33 C36 1.397(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.541(6) . ?
C38 C40 1.541(6) . ?
C38 C41 1.528(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C17 S1 C1 103.44(17) . . ?
C10 N1 C2 123.5(3) . . ?
C10 N1 C12 107.8(3) . . ?
C12 N1 C2 128.4(3) . . ?
C2 C1 S1 124.2(3) . . ?
C19 C1 S1 117.8(3) . . ?
C19 C1 C2 117.9(3) . . ?
N1 C2 C1 118.6(3) . . ?
N1 C2 C3 118.6(3) . . ?
C3 C2 C1 122.8(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 C21 117.1(3) . . ?
C21 C3 C4 123.3(3) . . ?
C5 C4 C3 125.3(3) . . ?
C5 C4 C9 116.9(3) . . ?
C9 C4 C3 117.9(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.5(4) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 116.4(3) . . ?
C7 C8 C27 125.4(3) . . ?
C9 C8 C27 118.2(3) . . ?
C8 C9 C4 123.9(3) . . ?
C10 C9 C4 119.6(3) . . ?
C10 C9 C8 116.5(3) . . ?
N1 C10 C9 120.8(3) . . ?
N1 C10 C26 111.6(3) . . ?
C26 C10 C9 127.6(3) . . ?
N1 C12 C13 109.1(3) . . ?
C17 C12 N1 125.4(3) . . ?
C17 C12 C13 125.4(3) . . ?
C12 C13 C14 116.2(3) . . ?
C12 C13 C26 106.3(3) . . ?
C14 C13 C26 137.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 C38 120.0(3) . . ?
C16 C15 C38 120.3(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 S1 119.6(3) . . ?
C12 C17 C16 117.0(3) . . ?
C16 C17 S1 123.5(3) . . ?
C1 C19 H19 119.3 . . ?
C1 C19 C20 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C22 118.2(3) . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 C22 122.6(3) . . ?
C3 C21 H21 119.2 . . ?
C20 C21 C3 121.5(3) . . ?
C20 C21 H21 119.2 . . ?
C20 C22 C24 110.2(3) . . ?
C20 C22 C25 108.8(3) . . ?
C23 C22 C20 112.8(3) . . ?
C23 C22 C24 107.5(3) . . ?
C23 C22 C25 108.2(3) . . ?
C24 C22 C25 109.4(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C26 C13 105.2(3) . . ?
C10 C26 C28 115.8(3) . . ?
C28 C26 C13 139.0(3) . . ?
C8 C27 C32 118.0(3) . . ?
C28 C27 C8 121.7(3) . . ?
C28 C27 C32 120.3(3) . . ?
C26 C28 H28 119.9 . . ?
C27 C28 C26 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C36 117.9(3) . . ?
C30 C29 C37 121.6(4) . . ?
C36 C29 C37 120.5(4) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C35 119.4(3) . . ?
C32 C31 C30 118.6(3) . . ?
C32 C31 C35 121.9(3) . . ?
C31 C32 C27 119.0(3) . . ?
C33 C32 C27 121.1(3) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 C36 119.9(4) . . ?
C36 C33 C34 118.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C33 121.4(4) . . ?
C29 C36 H36 119.3 . . ?
C33 C36 H36 119.3 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C38 C39 113.2(3) . . ?
C15 C38 C40 108.6(3) . . ?
C40 C38 C39 108.8(4) . . ?
C41 C38 C15 110.0(3) . . ?
C41 C38 C39 107.1(4) . . ?
C41 C38 C40 109.0(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N1 2.8(5) . . . . ?
S1 C1 C2 C3 -178.5(3) . . . . ?
S1 C1 C19 C20 -179.8(3) . . . . ?
N1 C2 C3 C4 -0.3(5) . . . . ?
N1 C2 C3 C21 177.3(3) . . . . ?
N1 C10 C26 C13 1.0(4) . . . . ?
N1 C10 C26 C28 -179.0(3) . . . . ?
N1 C12 C13 C14 -179.9(3) . . . . ?
N1 C12 C13 C26 -0.1(4) . . . . ?
N1 C12 C17 S1 -0.8(5) . . . . ?
N1 C12 C17 C16 179.4(4) . . . . ?
C1 S1 C17 C12 4.5(4) . . . . ?
C1 S1 C17 C16 -175.8(3) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C3 C21 -1.4(5) . . . . ?
C1 C19 C20 C21 -1.8(6) . . . . ?
C1 C19 C20 C22 177.7(3) . . . . ?
C2 N1 C10 C9 3.0(6) . . . . ?
C2 N1 C10 C26 -175.9(3) . . . . ?
C2 N1 C12 C13 175.2(3) . . . . ?
C2 N1 C12 C17 -3.6(6) . . . . ?
C2 C1 C19 C20 0.4(5) . . . . ?
C2 C3 C4 C5 -178.8(4) . . . . ?
C2 C3 C4 C9 2.6(5) . . . . ?
C2 C3 C21 C20 0.0(5) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C3 C4 C9 C8 178.3(3) . . . . ?
C3 C4 C9 C10 -2.2(5) . . . . ?
C4 C3 C21 C20 177.5(3) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C4 C9 C10 N1 -0.4(5) . . . . ?
C4 C9 C10 C26 178.3(4) . . . . ?
C5 C4 C9 C8 -0.5(5) . . . . ?
C5 C4 C9 C10 179.0(3) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C6 C7 C8 C27 180.0(4) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C7 C8 C9 C10 -179.2(3) . . . . ?
C7 C8 C27 C28 -179.7(4) . . . . ?
C7 C8 C27 C32 -1.6(6) . . . . ?
C8 C9 C10 N1 179.1(3) . . . . ?
C8 C9 C10 C26 -2.2(6) . . . . ?
C8 C27 C28 C26 -0.4(6) . . . . ?
C8 C27 C32 C31 -96.0(4) . . . . ?
C8 C27 C32 C33 82.2(5) . . . . ?
C9 C4 C5 C6 0.4(5) . . . . ?
C9 C8 C27 C28 0.4(6) . . . . ?
C9 C8 C27 C32 178.6(3) . . . . ?
C9 C10 C26 C13 -177.8(4) . . . . ?
C9 C10 C26 C28 2.2(6) . . . . ?
C10 N1 C2 C1 176.3(3) . . . . ?
C10 N1 C2 C3 -2.5(5) . . . . ?
C10 N1 C12 C13 0.7(4) . . . . ?
C10 N1 C12 C17 -178.1(4) . . . . ?
C10 C26 C28 C27 -0.8(5) . . . . ?
C12 N1 C2 C1 2.5(6) . . . . ?
C12 N1 C2 C3 -176.3(3) . . . . ?
C12 N1 C10 C9 177.8(3) . . . . ?
C12 N1 C10 C26 -1.1(4) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C12 C13 C26 C10 -0.5(4) . . . . ?
C12 C13 C26 C28 179.5(5) . . . . ?
C13 C12 C17 S1 -179.5(3) . . . . ?
C13 C12 C17 C16 0.8(6) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C15 C38 176.9(3) . . . . ?
C13 C26 C28 C27 179.2(4) . . . . ?
C14 C13 C26 C10 179.2(4) . . . . ?
C14 C13 C26 C28 -0.8(9) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C14 C15 C38 C39 166.9(4) . . . . ?
C14 C15 C38 C40 -72.2(5) . . . . ?
C14 C15 C38 C41 47.1(5) . . . . ?
C15 C16 C17 S1 179.8(3) . . . . ?
C15 C16 C17 C12 -0.5(6) . . . . ?
C16 C15 C38 C39 -15.4(5) . . . . ?
C16 C15 C38 C40 105.6(4) . . . . ?
C16 C15 C38 C41 -135.2(4) . . . . ?
C17 S1 C1 C2 -5.6(4) . . . . ?
C17 S1 C1 C19 174.6(3) . . . . ?
C17 C12 C13 C14 -1.0(6) . . . . ?
C17 C12 C13 C26 178.7(4) . . . . ?
C19 C1 C2 N1 -177.5(3) . . . . ?
C19 C1 C2 C3 1.2(5) . . . . ?
C19 C20 C21 C3 1.6(6) . . . . ?
C19 C20 C22 C23 -171.2(3) . . . . ?
C19 C20 C22 C24 -51.1(5) . . . . ?
C19 C20 C22 C25 68.8(5) . . . . ?
C21 C3 C4 C5 3.8(6) . . . . ?
C21 C3 C4 C9 -174.8(3) . . . . ?
C21 C20 C22 C23 8.3(5) . . . . ?
C21 C20 C22 C24 128.4(4) . . . . ?
C21 C20 C22 C25 -111.7(4) . . . . ?
C22 C20 C21 C3 -177.9(3) . . . . ?
C26 C13 C14 C15 -178.7(4) . . . . ?
C27 C8 C9 C4 -179.7(3) . . . . ?
C27 C8 C9 C10 0.7(5) . . . . ?
C27 C32 C33 C34 4.8(6) . . . . ?
C27 C32 C33 C36 -176.5(3) . . . . ?
C28 C27 C32 C31 82.1(5) . . . . ?
C28 C27 C32 C33 -99.6(4) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C29 C30 C31 C35 178.2(3) . . . . ?
C30 C29 C36 C33 -0.6(6) . . . . ?
C30 C31 C32 C27 177.2(3) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C32 C33 C34 -177.0(4) . . . . ?
C31 C32 C33 C36 1.7(5) . . . . ?
C32 C27 C28 C26 -178.5(3) . . . . ?
C32 C33 C36 C29 -0.9(6) . . . . ?
C34 C33 C36 C29 177.9(4) . . . . ?
C35 C31 C32 C27 -1.4(5) . . . . ?
C35 C31 C32 C33 -179.7(3) . . . . ?
C36 C29 C30 C31 1.2(5) . . . . ?
C37 C29 C30 C31 -178.6(3) . . . . ?
C37 C29 C36 C33 179.3(4) . . . . ?
C38 C15 C16 C17 -177.2(4) . . . . ?

_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 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_exp_10752_nk
_database_code_depnum_ccdc_archive 'CCDC 2456729'
loop_
_audit_author_name
_audit_author_address
'Weifan Wang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5-ac7-012
(compiled 2024.11.06 svn.r97f918c9 for Rigaku Oxford Diffraction, GUI svn.r7082)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H29 N S, 0.5[CH4O]'
_chemical_formula_sum            'C34.50 H31 N O0.50 S'
_chemical_formula_weight         499.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         chns
_chemical_oxdiff_usercomment     'CSD: OCUZUL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_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      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   21.862(10)
_cell_length_b                   38.138(13)
_cell_length_c                   6.9916(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5829(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    351
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      0.6210
_cell_measurement_theta_min      0.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.76a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.000001
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3185
_diffrn_reflns_av_unetI/netI     0.3006
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11302
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.038
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
loop_
_diffrn_frame_id
_diffrn_frame_h
_diffrn_frame_k
_diffrn_frame_l
_diffrn_frame_start_angle
_diffrn_frame_end_angle
_diffrn_frame_scale
1 -1.00000 0.21331 0.10808 -50.000 -49.500 1.124
2 -1.00000 0.21893 0.10729 -49.500 -49.000 1.113
3 -1.00000 0.22455 0.10651 -49.000 -48.500 1.130
4 -1.00000 0.23019 0.10572 -48.500 -48.000 1.152
5 -1.00000 0.23584 0.10493 -48.000 -47.500 1.178
6 -1.00000 0.24150 0.10414 -47.500 -47.000 1.188
7 -1.00000 0.24718 0.10334 -47.000 -46.500 1.194
8 -1.00000 0.25286 0.10255 -46.500 -46.000 1.204
9 -1.00000 0.25856 0.10175 -46.000 -45.500 1.211
10 -1.00000 0.26428 0.10095 -45.500 -45.000 1.198
11 -1.00000 0.27001 0.10015 -45.000 -44.500 1.208
12 -1.00000 0.27576 0.09935 -44.500 -44.000 1.200
13 -1.00000 0.28153 0.09854 -44.000 -43.500 1.200
14 -1.00000 0.28732 0.09773 -43.500 -43.000 1.192
15 -1.00000 0.29313 0.09692 -43.000 -42.500 1.212
16 -1.00000 0.29896 0.09610 -42.500 -42.000 1.240
17 -1.00000 0.30481 0.09528 -42.000 -41.500 1.243
18 -1.00000 0.31068 0.09446 -41.500 -41.000 1.221
19 -1.00000 0.31658 0.09364 -41.000 -40.500 1.226
20 -1.00000 0.32250 0.09281 -40.500 -40.000 1.149
21 -1.00000 0.32845 0.09198 -40.000 -39.500 1.170
22 -1.00000 0.33443 0.09114 -39.500 -39.000 1.199
23 -1.00000 0.34044 0.09030 -39.000 -38.500 1.190
24 -1.00000 0.34647 0.08946 -38.500 -38.000 1.248
25 -1.00000 0.35254 0.08861 -38.000 -37.500 1.252
26 -1.00000 0.35864 0.08776 -37.500 -37.000 1.299
27 -1.00000 0.36477 0.08690 -37.000 -36.500 1.289
28 -1.00000 0.37094 0.08604 -36.500 -36.000 1.317
29 -1.00000 0.37714 0.08517 -36.000 -35.500 1.301
30 -1.00000 0.38338 0.08430 -35.500 -35.000 1.333
31 -1.00000 0.38965 0.08342 -35.000 -34.500 1.326
32 -1.00000 0.39597 0.08254 -34.500 -34.000 1.335
33 -1.00000 0.40233 0.08165 -34.000 -33.500 1.338
34 -1.00000 0.40873 0.08075 -33.500 -33.000 1.355
35 -1.00000 0.41517 0.07985 -33.000 -32.500 1.339
36 -1.00000 0.42166 0.07894 -32.500 -32.000 1.373
37 -1.00000 0.42819 0.07803 -32.000 -31.500 1.363
38 -1.00000 0.43477 0.07711 -31.500 -31.000 1.378
39 -1.00000 0.44141 0.07618 -31.000 -30.500 1.368
40 -1.00000 0.44812 0.07525 -30.500 -30.000 1.402
41 -1.00000 0.45482 0.07429 -30.000 -29.500 1.392
42 -1.00000 0.46157 0.07332 -29.500 -29.000 1.415
43 -1.00000 0.46841 0.07236 -29.000 -28.500 1.418
44 -1.00000 0.47531 0.07140 -28.500 -28.000 1.410
45 -1.00000 0.48223 0.07041 -28.000 -27.500 1.401
46 -1.00000 0.48925 0.06942 -27.500 -27.000 1.409
47 -1.00000 0.49641 0.06844 -27.000 -26.500 1.400
48 -1.00000 0.50361 0.06745 -26.500 -26.000 1.378
49 -1.00000 0.51083 0.06644 -26.000 -25.500 1.383
50 -1.00000 0.51803 0.06539 -25.500 -25.000 1.370
51 -1.00000 0.52536 0.06435 -25.000 -24.500 1.354
52 -1.00000 0.53255 0.06323 -24.500 -24.000 1.349
53 -1.00000 0.54001 0.06218 -24.000 -23.500 1.323
54 -1.00000 0.54760 0.06112 -23.500 -23.000 1.307
55 -1.00000 0.55520 0.06002 -23.000 -22.500 1.304
56 -1.00000 0.56292 0.05891 -22.500 -22.000 1.297
57 -1.00000 0.57057 0.05777 -22.000 -21.500 1.278
58 -1.00000 0.57845 0.05664 -21.500 -21.000 1.280
59 -1.00000 0.58649 0.05552 -21.000 -20.500 1.277
60 -1.00000 0.59451 0.05436 -20.500 -20.000 1.265
61 -1.00000 0.60264 0.05319 -20.000 -19.500 1.244
62 -1.00000 0.61090 0.05202 -19.500 -19.000 1.238
63 -1.00000 0.61926 0.05084 -19.000 -18.500 1.250
64 -1.00000 0.62775 0.04964 -18.500 -18.000 1.211
65 -1.00000 0.63637 0.04843 -18.000 -17.500 1.213
66 -1.00000 0.64502 0.04719 -17.500 -17.000 1.169
67 -1.00000 0.65369 0.04591 -17.000 -16.500 1.175
68 -1.00000 0.66257 0.04464 -16.500 -16.000 1.140
69 -1.00000 0.67165 0.04335 -16.000 -15.500 1.119
70 -1.00000 0.68085 0.04205 -15.500 -15.000 1.114
71 -1.00000 0.69028 0.04075 -15.000 -14.500 1.113
72 -1.00000 0.69976 0.03942 -14.500 -14.000 1.110
73 -1.00000 0.70939 0.03807 -14.000 -13.500 1.093
74 -1.00000 0.71912 0.03669 -13.500 -13.000 1.121
75 -1.00000 0.72904 0.03530 -13.000 -12.500 1.080
76 -1.00000 0.73906 0.03388 -12.500 -12.000 1.090
77 -1.00000 0.74924 0.03243 -12.000 -11.500 1.079
78 -1.00000 0.75959 0.03096 -11.500 -11.000 1.101
79 -1.00000 0.77011 0.02947 -11.000 -10.500 1.065
80 -1.00000 0.78080 0.02795 -10.500 -10.000 1.114
81 -1.00000 0.79167 0.02641 -10.000 -9.500 1.105
82 -1.00000 0.80274 0.02484 -9.500 -9.000 1.097
83 -1.00000 0.81400 0.02324 -9.000 -8.500 1.096
84 -1.00000 0.82546 0.02161 -8.500 -8.000 1.103
85 -1.00000 0.83713 0.01996 -8.000 -7.500 1.071
86 -1.00000 0.84902 0.01827 -7.500 -7.000 1.052
87 -1.00000 0.86113 0.01655 -7.000 -6.500 1.030
88 -1.00000 0.87348 0.01480 -6.500 -6.000 0.981
89 -1.00000 0.88607 0.01301 -6.000 -5.500 0.992
90 -1.00000 0.89891 0.01119 -5.500 -5.000 0.942
91 -1.00000 0.91201 0.00933 -5.000 -4.500 0.931
92 -1.00000 0.92538 0.00743 -4.500 -4.000 0.889
93 -1.00000 0.93904 0.00549 -4.000 -3.500 0.865
94 -1.00000 0.95298 0.00351 -3.500 -3.000 0.857
95 -1.00000 0.96726 0.00149 -3.000 -2.500 0.823
96 -1.00000 0.98194 -0.00057 -2.500 -2.000 0.883
97 -1.00000 0.99683 -0.00267 -2.000 -1.500 0.846
98 -0.98803 1.00000 -0.00479 -1.500 -1.000 0.878
99 -0.97300 1.00000 -0.00686 -1.000 -0.500 0.889
100 -0.95803 1.00000 -0.00892 -0.500 0.000 0.922
101 -0.94328 1.00000 -0.01097 0.000 0.500 0.914
102 -0.92849 1.00000 -0.01301 0.500 1.000 0.944
103 -0.91381 1.00000 -0.01503 1.000 1.500 0.927
104 -0.89927 1.00000 -0.01704 1.500 2.000 0.973
105 -0.88479 1.00000 -0.01905 2.000 2.500 0.966
106 -0.87039 1.00000 -0.02103 2.500 3.000 0.964
107 -0.85607 1.00000 -0.02301 3.000 3.500 0.975
108 -0.84196 1.00000 -0.02496 3.500 4.000 0.975
109 -0.82787 1.00000 -0.02693 4.000 4.500 0.955
110 -0.81396 1.00000 -0.02888 4.500 5.000 0.983
111 -0.79999 1.00000 -0.03082 5.000 5.500 0.976
112 -0.78618 1.00000 -0.03273 5.500 6.000 0.950
113 -0.77236 1.00000 -0.03465 6.000 6.500 0.963
114 -0.75853 1.00000 -0.03655 6.500 7.000 0.972
115 -0.74483 1.00000 -0.03844 7.000 7.500 0.966
116 -0.73121 1.00000 -0.04033 7.500 8.000 0.943
117 -0.71759 1.00000 -0.04222 8.000 8.500 0.939
118 -0.70410 1.00000 -0.04408 8.500 9.000 0.961
119 -0.69054 1.00000 -0.04593 9.000 9.500 0.936
120 -0.67715 1.00000 -0.04781 9.500 10.000 0.932
121 -0.66372 1.00000 -0.04965 10.000 10.500 0.946
122 -0.65033 1.00000 -0.05149 10.500 11.000 0.944
123 -0.63700 1.00000 -0.05332 11.000 11.500 0.929
124 -0.62373 1.00000 -0.05515 11.500 12.000 0.926
125 -0.61054 1.00000 -0.05698 12.000 12.500 0.942
126 -0.59740 1.00000 -0.05880 12.500 13.000 0.928
127 -0.58426 1.00000 -0.06061 13.000 13.500 0.940
128 -0.57106 1.00000 -0.06242 13.500 14.000 1.000
129 -0.55818 1.00000 -0.06424 14.000 14.500 0.995
130 -0.54505 1.00000 -0.06605 14.500 15.000 1.060
131 -0.53203 1.00000 -0.06787 15.000 15.500 1.056
132 -0.51919 1.00000 -0.06972 15.500 16.000 1.125
133 -0.50633 1.00000 -0.07156 16.000 16.500 1.116
134 -0.49358 1.00000 -0.07336 16.500 17.000 1.178
135 -0.48046 1.00000 -0.07519 17.000 17.500 1.186
136 -0.46754 1.00000 -0.07699 17.500 18.000 1.159
137 -0.45447 1.00000 -0.07875 18.000 18.500 1.182
138 -0.44147 1.00000 -0.08052 18.500 19.000 1.145
139 -0.42857 1.00000 -0.08229 19.000 19.500 1.140
140 -0.41575 1.00000 -0.08410 19.500 20.000 1.133
141 -0.40285 1.00000 -0.08588 20.000 20.500 1.137
142 -0.39001 1.00000 -0.08768 20.500 21.000 1.123
143 -0.37726 1.00000 -0.08946 21.000 21.500 1.116
144 -0.36439 1.00000 -0.09125 21.500 22.000 1.101
145 -0.35150 1.00000 -0.09302 22.000 22.500 1.097
146 -0.33880 1.00000 -0.09479 22.500 23.000 1.082
147 -0.32589 1.00000 -0.09657 23.000 23.500 1.082
148 -0.31302 1.00000 -0.09835 23.500 24.000 1.050
149 -0.30000 1.00000 -0.10014 24.000 24.500 1.079
150 -0.28706 1.00000 -0.10192 24.500 25.000 1.033
151 -0.27414 1.00000 -0.10370 25.000 25.500 1.035
152 -0.26116 1.00000 -0.10550 25.500 26.000 1.000
153 -0.24823 1.00000 -0.10731 26.000 26.500 0.999
154 -0.23529 1.00000 -0.10911 26.500 27.000 0.973
155 -0.22235 1.00000 -0.11094 27.000 27.500 0.986
156 -0.20921 1.00000 -0.11273 27.500 28.000 0.945
157 -0.19613 1.00000 -0.11456 28.000 28.500 0.938
158 -0.18304 1.00000 -0.11638 28.500 29.000 0.914
159 -0.16985 1.00000 -0.11816 29.000 29.500 0.910
160 -0.15669 1.00000 -0.11996 29.500 30.000 0.907
161 -0.14354 1.00000 -0.12180 30.000 30.500 0.911
162 -0.13055 1.00000 -0.12361 30.500 31.000 0.893
163 -0.11729 1.00000 -0.12543 31.000 31.500 0.886
164 -0.10398 1.00000 -0.12725 31.500 32.000 0.878
165 -0.09064 1.00000 -0.12908 32.000 32.500 0.875
166 -0.07724 1.00000 -0.13092 32.500 33.000 0.858
167 -0.06380 1.00000 -0.13276 33.000 33.500 0.867
168 -0.05031 1.00000 -0.13461 33.500 34.000 0.838
169 -0.03677 1.00000 -0.13646 34.000 34.500 0.827
170 -0.02318 1.00000 -0.13832 34.500 35.000 0.817
171 -0.00953 1.00000 -0.14019 35.000 35.500 0.829
172 0.00418 1.00000 -0.14207 35.500 36.000 0.822
173 0.01795 1.00000 -0.14396 36.000 36.500 0.812
174 0.03179 1.00000 -0.14585 36.500 37.000 0.799
175 0.04569 1.00000 -0.14776 37.000 37.500 0.782
176 0.05965 1.00000 -0.14967 37.500 38.000 0.786
177 0.07369 1.00000 -0.15159 38.000 38.500 0.778
178 0.08781 1.00000 -0.15353 38.500 39.000 0.767
179 0.10200 1.00000 -0.15547 39.000 39.500 0.753
180 0.11627 1.00000 -0.15743 39.500 40.000 0.743
181 0.13062 1.00000 -0.15939 40.000 40.500 0.735
182 0.14506 1.00000 -0.16137 40.500 41.000 0.722
183 0.15959 1.00000 -0.16336 41.000 41.500 0.707
184 0.17421 1.00000 -0.16536 41.500 42.000 0.696
185 0.18893 1.00000 -0.16738 42.000 42.500 0.687
186 0.20374 1.00000 -0.16941 42.500 43.000 0.669
187 0.21865 1.00000 -0.17145 43.000 43.500 0.660
188 0.23367 1.00000 -0.17351 43.500 44.000 0.637
189 0.24879 1.00000 -0.17558 44.000 44.500 0.621
190 0.26403 1.00000 -0.17767 44.500 45.000 0.612
191 0.27938 1.00000 -0.17977 45.000 45.500 0.596
192 0.29485 1.00000 -0.18189 45.500 46.000 0.584
193 0.31044 1.00000 -0.18403 46.000 46.500 0.568
194 0.32616 1.00000 -0.18618 46.500 47.000 0.554
195 0.34201 1.00000 -0.18835 47.000 47.500 0.536
196 0.35799 1.00000 -0.19054 47.500 48.000 0.513
197 0.37412 1.00000 -0.19275 48.000 48.500 0.506
198 0.39038 1.00000 -0.19498 48.500 49.000 0.501
199 0.40679 1.00000 -0.19722 49.000 49.500 1.000
200 0.42335 1.00000 -0.19949 49.500 50.000 1.000

_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  50.00   0.50    2.00    --    0.00   0.00   0.00  200
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003137000
_diffrn_orient_matrix_UB_12      0.0010061000
_diffrn_orient_matrix_UB_13      -0.0000921000
_diffrn_orient_matrix_UB_21      0.0004427000
_diffrn_orient_matrix_UB_22      0.0003970000
_diffrn_orient_matrix_UB_23      -0.0023571000
_diffrn_orient_matrix_UB_31      -0.0003725000
_diffrn_orient_matrix_UB_32      -0.0003808000
_diffrn_orient_matrix_UB_33      -0.0027121000
_diffrn_oxdiff_digest_creation   
;
CAP 1.171.44.76a, AC 1.5-ac7-012
;
_diffrn_oxdiff_digest_hkl        
;
_FRAME_DIGEST_NOT_VALID_
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'electron diffractometer'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                632
_reflns_number_total             2977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.76a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.79a 64-bit (release 08-11-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.76a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       24(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.3555
_refine_ls_R_factor_gt           0.1763
_refine_ls_restrained_S_all      0.918
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4265
_refine_ls_wR_factor_ref         0.5335
_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. Restrained distances
 C24-C16
 1.4 with sigma of 0.02
 C5-C11
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim C30 \\sim C6 \\sim C22 \\sim C11 \\sim C16 \\sim C3 \\sim N1 \\sim C15
\\sim C23 \\sim C1 \\sim C25 \\sim C29 \\sim C12 \\sim C2 \\sim C17 \\sim C21
\\sim C26 \\sim C27 \\sim C5 \\sim C18 \\sim C14 \\sim C28 \\sim C24 \\sim C13
\\sim C4 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 S1, C30, C6, C22, C11, C16, C3, N1, C15, C23, C1, C25, C29, C12, C2, C17, C21,
  C26, C27, C5, C18, C14, C28, C24, C13, C4, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H33B(0.5) H33A(0.5) H33C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
 C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
6.a Me refined with riding coordinates:
 C33(H33B,H33A,H33C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C21(H21), C26(H26), C18(H18), C14(H14), C28(H28), C13(H13),
 C4(H4), C19(H19), C20(H20)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7257(4) 0.70279(19) 0.500000 0.049(2) Uani 1 2 d S TU P . .
C30 C 0.6333(8) 0.6512(4) 0.500000 0.043(3) Uani 1 2 d S TU P . .
C6 C 0.5962(8) 0.7133(4) 0.500000 0.041(3) Uani 1 2 d S TU P . .
C22 C 0.4851(10) 0.6033(5) 0.500000 0.059(3) Uani 1 2 d S TU P . .
C11 C 0.4822(8) 0.7171(5) 0.500000 0.054(3) Uani 1 2 d DS TU P . .
C16 C 0.4768(8) 0.6814(5) 0.500000 0.052(3) Uani 1 2 d DS TU P . .
C3 C 0.6113(9) 0.7880(4) 0.500000 0.055(3) Uani 1 2 d S TU P A .
N1 N 0.5875(8) 0.6786(4) 0.500000 0.043(2) Uani 1 2 d S TU P . .
C15 C 0.4209(9) 0.6611(5) 0.500000 0.061(3) Uani 1 2 d S TU P . .
C23 C 0.5390(9) 0.6253(5) 0.500000 0.052(3) Uani 1 2 d S TU P . .
C1 C 0.6541(8) 0.7278(4) 0.500000 0.043(3) Uani 1 2 d S TU P . .
C25 C 0.6048(9) 0.6172(4) 0.500000 0.051(3) Uani 1 2 d S TU P . .
C29 C 0.6948(9) 0.6580(4) 0.500000 0.046(3) Uani 1 2 d S TU P . .
C12 C 0.4230(9) 0.7363(5) 0.500000 0.060(3) Uani 1 2 d S TU P . .
H12 H 0.423459 0.760734 0.500000 0.072 Uiso 1 2 calc R U P . .
C2 C 0.6637(9) 0.7638(4) 0.500000 0.051(3) Uani 1 2 d S TU P . .
H2 H 0.703375 0.772561 0.500000 0.061 Uiso 1 2 calc R U P . .
C32 C 0.7952(8) 0.5636(3) 0.682(2) 0.110(7) Uani 1 1 d . . . . .
H32A H 0.815576 0.541522 0.699858 0.165 Uiso 1 1 calc R U . . .
H32B H 0.768881 0.568035 0.789519 0.165 Uiso 1 1 calc R U . . .
H32C H 0.825005 0.581959 0.672442 0.165 Uiso 1 1 calc R U . . .
C17 C 0.4253(10) 0.6226(5) 0.500000 0.066(3) Uani 1 2 d S TU P . .
C21 C 0.4819(10) 0.5669(5) 0.500000 0.071(4) Uani 1 2 d S TU P . .
H21 H 0.518852 0.554845 0.500000 0.085 Uiso 1 2 calc R U P . .
C26 C 0.6491(9) 0.5897(4) 0.500000 0.054(3) Uani 1 2 d S TU P . .
H26 H 0.633167 0.567059 0.500000 0.065 Uiso 1 2 calc R U P . .
C27 C 0.7101(9) 0.5917(4) 0.500000 0.052(3) Uani 1 2 d S TU P . .
C5 C 0.5416(8) 0.7349(4) 0.500000 0.048(3) Uani 1 2 d DS TU P A .
C18 C 0.3689(10) 0.6028(5) 0.500000 0.079(4) Uani 1 2 d S TU P . .
H18 H 0.331262 0.614207 0.500000 0.095 Uiso 1 2 calc R U P . .
C7 C 0.6221(11) 0.8280(5) 0.500000 0.081(6) Uani 1 2 d S TU P . .
C31 C 0.7572(11) 0.5623(4) 0.500000 0.073(6) Uani 1 2 d S T P . .
C14 C 0.3654(10) 0.6815(5) 0.500000 0.069(3) Uani 1 2 d S TU P . .
H14 H 0.327601 0.670348 0.500000 0.082 Uiso 1 2 calc R U P . .
C28 C 0.7344(9) 0.6278(4) 0.500000 0.051(3) Uani 1 2 d S TU P . .
H28 H 0.776532 0.631197 0.500000 0.061 Uiso 1 2 calc R U P . .
C24 C 0.5306(8) 0.6604(4) 0.500000 0.050(3) Uani 1 2 d DS TU P . .
C13 C 0.3689(9) 0.7197(5) 0.500000 0.067(3) Uani 1 2 d S TU P . .
H13 H 0.332976 0.732722 0.500000 0.080 Uiso 1 2 calc R U P . .
C4 C 0.5505(9) 0.7714(4) 0.500000 0.052(3) Uani 1 2 d S TU P . .
H4 H 0.516250 0.785855 0.500000 0.063 Uiso 1 2 calc R U P A .
C33 C 0.7241(10) 0.5248(4) 0.500000 0.098(8) Uani 1 2 d S T P . .
H33B H 0.699349 0.522555 0.387248 0.147 Uiso 0.5 1 calc R U P . .
H33A H 0.754444 0.506585 0.501293 0.147 Uiso 1 2 calc R U P . .
H33C H 0.698710 0.522740 0.611459 0.147 Uiso 0.5 1 calc R U P . .
C19 C 0.3720(11) 0.5663(6) 0.500000 0.087(4) Uani 1 2 d S TU P . .
H19 H 0.335510 0.553755 0.500000 0.105 Uiso 1 2 calc R U P . .
C8 C 0.6861(11) 0.8395(5) 0.521(10) 0.078(8) Uani 0.5 1 d . U P A -1
H8A H 0.707795 0.835341 0.404085 0.117 Uiso 0.5 1 calc R U P A -1
H8B H 0.705150 0.826491 0.622893 0.117 Uiso 0.5 1 calc R U P A -1
H8C H 0.687139 0.864036 0.551065 0.117 Uiso 0.5 1 calc R U P A -1
C20 C 0.4288(11) 0.5469(6) 0.500000 0.082(4) Uani 1 2 d S TU P . .
H20 H 0.429814 0.522507 0.500000 0.098 Uiso 1 2 calc R U P . .
C9 C 0.5973(16) 0.8393(8) 0.265(4) 0.088(8) Uani 0.5 1 d . U P A -1
H9A H 0.555633 0.832000 0.248025 0.133 Uiso 0.5 1 calc R U P A -1
H9B H 0.600271 0.864169 0.247890 0.133 Uiso 0.5 1 calc R U P A -1
H9C H 0.622742 0.827650 0.172679 0.133 Uiso 0.5 1 calc R U P A -1
C10 C 0.5789(17) 0.8492(8) 0.621(5) 0.099(9) Uani 0.5 1 d . U P A -1
H10A H 0.537874 0.840855 0.602242 0.149 Uiso 0.5 1 calc R U P A -1
H10B H 0.589920 0.846896 0.752920 0.149 Uiso 0.5 1 calc R U P A -1
H10C H 0.581240 0.873416 0.583767 0.149 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.834(19) . ?
S1 C29 1.836(16) . ?
C30 N1 1.45(2) . ?
C30 C25 1.44(2) . ?
C30 C29 1.37(2) . ?
C6 N1 1.337(18) . ?
C6 C1 1.38(2) . ?
C6 C5 1.45(2) . ?
C22 C23 1.45(2) . ?
C22 C17 1.50(3) . ?
C22 C21 1.39(2) . ?
C11 C16 1.37(2) . ?
C11 C12 1.49(2) . ?
C11 C5 1.467(15) . ?
C16 C15 1.44(2) . ?
C16 C24 1.422(16) . ?
C3 C2 1.47(2) . ?
C3 C7 1.54(2) . ?
C3 C4 1.47(2) . ?
N1 C24 1.43(2) . ?
C15 C17 1.47(2) . ?
C15 C14 1.44(2) . ?
C23 C25 1.47(2) . ?
C23 C24 1.35(2) . ?
C1 C2 1.386(19) . ?
C25 C26 1.43(2) . ?
C29 C28 1.44(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.34(2) . ?
C2 H2 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.521(17) . ?
C17 C18 1.45(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.39(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.34(2) . ?
C27 C31 1.52(3) . ?
C27 C28 1.48(2) . ?
C5 C4 1.405(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.39(2) . ?
C7 C8 1.47(3) . ?
C7 C9 1.78(3) . ?
C7 C10 1.50(3) . ?
C31 C33 1.60(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.46(2) . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C33 H33B 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.45(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C20 H20 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C29 99.9(9) . . ?
C25 C30 N1 110.6(17) . . ?
C29 C30 N1 122.8(15) . . ?
C29 C30 C25 126.6(16) . . ?
N1 C6 C1 121.8(16) . . ?
N1 C6 C5 116.5(16) . . ?
C1 C6 C5 121.6(14) . . ?
C23 C22 C17 115.0(17) . . ?
C21 C22 C23 128(2) . . ?
C21 C22 C17 116.7(17) . . ?
C16 C11 C12 114.6(16) . . ?
C16 C11 C5 122.6(17) . . ?
C5 C11 C12 122.8(16) . . ?
C11 C16 C15 127.2(19) . . ?
C11 C16 C24 119.3(17) . . ?
C24 C16 C15 113.5(17) . . ?
C2 C3 C7 120.1(17) . . ?
C2 C3 C4 115.6(16) . . ?
C4 C3 C7 124.3(17) . . ?
C6 N1 C30 128.1(16) . . ?
C6 N1 C24 127.2(17) . . ?
C24 N1 C30 104.7(14) . . ?
C16 C15 C17 118.5(19) . . ?
C14 C15 C16 115.1(18) . . ?
C14 C15 C17 126.4(18) . . ?
C22 C23 C25 132.3(18) . . ?
C24 C23 C22 117.7(19) . . ?
C24 C23 C25 110.0(14) . . ?
C6 C1 S1 124.9(12) . . ?
C6 C1 C2 122.4(17) . . ?
C2 C1 S1 112.7(13) . . ?
C30 C25 C23 103.5(15) . . ?
C26 C25 C30 111.7(18) . . ?
C26 C25 C23 144.8(17) . . ?
C30 C29 S1 122.5(13) . . ?
C30 C29 C28 116.0(15) . . ?
C28 C29 S1 121.5(15) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(18) . . ?
C13 C12 H12 118.9 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.2(18) . . ?
C1 C2 H2 119.9 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C15 C17 C22 123.3(16) . . ?
C18 C17 C22 119.0(19) . . ?
C18 C17 C15 118(2) . . ?
C22 C21 H21 116.9 . . ?
C22 C21 C20 126(2) . . ?
C20 C21 H21 116.9 . . ?
C25 C26 H26 115.3 . . ?
C27 C26 C25 129.3(17) . . ?
C27 C26 H26 115.3 . . ?
C26 C27 C31 129.3(17) . . ?
C26 C27 C28 114.4(17) . . ?
C28 C27 C31 116.3(18) . . ?
C6 C5 C11 117.7(15) . . ?
C4 C5 C6 116.6(15) . . ?
C4 C5 C11 125.7(16) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.7 . . ?
C3 C7 C9 101.0(13) . . ?
C8 C7 C3 116.0(17) . . ?
C8 C7 C9 108(3) . . ?
C8 C7 C10 112(3) . . ?
C10 C7 C3 116(2) . . ?
C10 C7 C9 101(2) . . ?
C32 C31 C32 114(2) . 10_556 ?
C32 C31 C27 110.3(10) 10_556 . ?
C32 C31 C27 110.3(10) . . ?
C32 C31 C33 105.9(10) . . ?
C32 C31 C33 105.9(10) 10_556 . ?
C27 C31 C33 110.6(19) . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(19) . . ?
C13 C14 H14 120.2 . . ?
C29 C28 C27 122.0(18) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C16 C24 N1 116.7(16) . . ?
C23 C24 C16 132.1(17) . . ?
C23 C24 N1 111.2(16) . . ?
C12 C13 C14 121(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.5(16) . . ?
C5 C4 H4 118.2 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33B C33 H33A 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
C18 C19 H19 118.2 . . ?
C18 C19 C20 124(2) . . ?
C20 C19 H19 118.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C20 C19 116(2) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 H20 122.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 180.0 . . . . ?
S1 C29 C28 C27 180.0 . . . . ?
C30 N1 C24 C16 180.0 . . . . ?
C30 N1 C24 C23 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C6 N1 C24 C16 0.0 . . . . ?
C6 N1 C24 C23 180.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C22 C23 C25 C30 180.0 . . . . ?
C22 C23 C25 C26 0.0 . . . . ?
C22 C23 C24 C16 0.0 . . . . ?
C22 C23 C24 N1 180.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C11 C16 C15 C17 180.0 . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C11 C16 C24 N1 0.0 . . . . ?
C11 C16 C24 C23 180.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C5 C4 C3 180.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C5 C6 0.0 . . . . ?
C16 C11 C5 C4 180.0 . . . . ?
C16 C15 C17 C22 0.0 . . . . ?
C16 C15 C17 C18 180.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
N1 C30 C25 C23 0.0 . . . . ?
N1 C30 C25 C26 180.0 . . . . ?
N1 C30 C29 S1 0.0 . . . . ?
N1 C30 C29 C28 180.0 . . . . ?
N1 C6 C1 S1 0.0 . . . . ?
N1 C6 C1 C2 180.0 . . . . ?
N1 C6 C5 C11 0.0 . . . . ?
N1 C6 C5 C4 180.0 . . . . ?
C15 C16 C24 N1 180.0 . . . . ?
C15 C16 C24 C23 0.0 . . . . ?
C15 C17 C18 C19 180.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C23 C22 C17 C15 0.0 . . . . ?
C23 C22 C17 C18 180.0 . . . . ?
C23 C22 C21 C20 180.0 . . . . ?
C23 C25 C26 C27 180.0 . . . . ?
C1 S1 C29 C30 0.0 . . . . ?
C1 S1 C29 C28 180.0 . . . . ?
C1 C6 N1 C30 0.0 . . . . ?
C1 C6 N1 C24 180.0 . . . . ?
C1 C6 C5 C11 180.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C25 C30 N1 C6 180.0 . . . . ?
C25 C30 N1 C24 0.0 . . . . ?
C25 C30 C29 S1 180.0 . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C25 C23 C24 C16 180.0 . . . . ?
C25 C23 C24 N1 0.0 . . . . ?
C25 C26 C27 C31 180.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C29 S1 C1 C6 0.0 . . . . ?
C29 S1 C1 C2 180.0 . . . . ?
C29 C30 N1 C6 0.0 . . . . ?
C29 C30 N1 C24 180.0 . . . . ?
C29 C30 C25 C23 180.0 . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C16 C24 180.0 . . . . ?
C12 C11 C5 C6 180.0 . . . . ?
C12 C11 C5 C4 0.0 . . . . ?
C2 C3 C7 C8 -6(3) . . . . ?
C2 C3 C7 C9 110.1(14) . . . . ?
C2 C3 C7 C10 -141.4(18) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C17 C22 C23 C25 180.0 . . . . ?
C17 C22 C23 C24 0.0 . . . . ?
C17 C22 C21 C20 0.0 . . . . ?
C17 C15 C14 C13 180.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C21 C22 C23 C25 0.0 . . . . ?
C21 C22 C23 C24 180.0 . . . . ?
C21 C22 C17 C15 180.0 . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C26 C27 C31 C32 116.8(14) . . . 10_556 ?
C26 C27 C31 C32 -116.8(14) . . . . ?
C26 C27 C31 C33 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C5 C6 N1 C30 180.0 . . . . ?
C5 C6 N1 C24 0.0 . . . . ?
C5 C6 C1 S1 180.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C11 C16 C15 180.0 . . . . ?
C5 C11 C16 C24 0.0 . . . . ?
C5 C11 C12 C13 180.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C7 C3 C2 C1 180.0 . . . . ?
C7 C3 C4 C5 180.0 . . . . ?
C31 C27 C28 C29 180.0 . . . . ?
C14 C15 C17 C22 180.0 . . . . ?
C14 C15 C17 C18 0.0 . . . . ?
C28 C27 C31 C32 63.2(14) . . . . ?
C28 C27 C31 C32 -63.2(14) . . . 10_556 ?
C28 C27 C31 C33 180.0 . . . . ?
C24 C16 C15 C17 0.0 . . . . ?
C24 C16 C15 C14 180.0 . . . . ?
C24 C23 C25 C30 0.0 . . . . ?
C24 C23 C25 C26 180.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C3 C7 C8 174(3) . . . . ?
C4 C3 C7 C9 -69.9(14) . . . . ?
C4 C3 C7 C10 38.6(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.250 7.2 1.5 ?
2 0.000 0.000 0.750 7.2 1.5 ?
3 0.000 0.500 -0.961 401.7 37.1 '2 CH4O'
4 0.500 0.000 -0.633 401.7 37.1 '2 CH4O'
5 0.500 0.500 0.250 7.2 1.5 ?
6 0.500 0.500 0.750 7.2 1.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.223
_oxdiff_exptl_absorpt_empirical_full_min 0.667
_oxdiff_exptl_crystal_thickness  1000.0
# start Validation Reply Form
_vrf_RINTA01_exp_10752_nk        
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This is MicroED dataset, which in general, has higher Rint.
;
_vrf_PLAT020_exp_10752_nk        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.319 Report
RESPONSE: This is MicroED dataset, which in general, has higher Rint.
;
_vrf_PLAT026_exp_10752_nk        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        21% Check 
RESPONSE: This alert is a consequence of the relatively low quality of 
the diffraction data.
;
_vrf_PLAT029_exp_10752_nk        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.918 Why?  
RESPONSE: The diffractometer was single axis, and the crystal was weakly
diffracting.
;
_vrf_PLAT084_exp_10752_nk        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: This is MicroED dataset, which in general, has higher wR2 value,
partially due to only kinematically refined.
;
_vrf_PLAT082_exp_10752_nk        
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: This is MicroED dataset, which in general, has higher R1.
;
_vrf_PLAT340_exp_10752_nk        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.026 Ang.  
RESPONSE: Due to the high Rint and weak overall intensities,
lower bond precision is not surprising.
;
# end Validation Reply Form
