# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_230803lt
_database_code_depnum_ccdc_archive 'CCDC 2374929'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2024-07-31 deposited with the CCDC.	2025-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C34 H32 N2 O5 S)'
_chemical_formula_sum            'C272 H256 N16 O40 S8'
_chemical_formula_weight         4645.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   5.68660(10)
_cell_length_b                   20.2872(3)
_cell_length_c                   48.7011(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.3130(10)
_cell_angle_gamma                90
_cell_volume                     5609.02(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20746
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4890
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
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    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            33611
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.012
_diffrn_reflns_theta_min         1.817
_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-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  55.00   0.50    6.80    --   56.05 -95.00  90.00   62
  2  ω     25.00  51.00   0.50    6.80    --   56.05 -95.00 150.00   52
  3  ω     15.00  54.00   0.50    6.80    --   56.05 -95.00   0.00   78
  4  ω     25.00  51.00   0.50    6.80    --   56.05 -95.00-120.00   52
  5  ω     60.00  86.00   0.50    6.80    --   56.05  15.00  60.00   52
  6  ω     18.00  50.00   0.50    6.80    --   56.05 -95.00 -60.00   64
  7  ω     25.00  51.00   0.50    6.80    --   56.05-125.00-120.00   52
  8  ω    -83.00 -33.00   0.50    6.80    --  -59.24 -15.00-120.00  100
  9  ω    -59.00 -26.00   0.50    6.80    --  -59.24 125.00  30.00   66
 10  ω    -69.00 -26.00   0.50    6.80    --  -71.82 125.00-180.00   86
 11  ω    -92.00 -31.00   0.50    6.80    --  -75.32 111.00   0.00  122
 12  ω   -125.00 -50.00   0.50    6.80    --  -75.32 -15.00  90.00  150
 13  ω   -125.00 -40.00   0.50    6.80    --  -75.32 -15.00   0.00  170
 14  ω     43.00  69.00   0.50    6.80    --   75.94-111.00-120.00   52
 15  ω     40.00 117.00   0.50    6.80    --   75.94  15.00 -60.00  154
 16  ω     36.00  65.00   0.50    6.80    --   75.94 -95.00 -60.00   58
 17  ω     39.00  84.00   0.50    6.80    --   75.94 -95.00 -30.00   90
 18  ω     32.00  92.00   0.50    6.80    --   75.94-111.00-150.00  120
 19  ω     40.00 119.00   0.50    6.80    --   75.94  15.00  30.00  158
 20  ω     39.00  84.00   0.50    6.80    --   75.94 -95.00 -90.00   90
 21  ω    -97.00 -32.00   0.50    6.80    --  -78.00 114.00  74.19  130
 22  ω     41.00  91.00   0.50    6.80    --   83.87 -95.00-180.00  100
 23  ω     63.00 132.00   0.50    6.80    --   83.87  15.00-150.00  138
 24  ω     49.00  93.00   0.50    6.80    --   83.87  15.00-180.00   88
 25  ω     65.00  92.00   0.50    6.80    --   83.87 -95.00 -60.00   54
 26  ω     54.00  92.00   0.50    6.80    --   83.87 -95.00-120.00   76
 27  ω     53.00 102.00   0.50    6.80    --   83.87  15.00 -30.00   98
 28  ω     46.00  92.00   0.50    6.80    --   83.87 -95.00   0.00   92
 29  ω     65.00  90.00   0.50    6.80    --   83.87 -95.00-150.00   50
 30  ω     39.00  68.00   0.50    6.80    --   83.87-111.00  90.00   58
 31  ω     44.00  69.00   0.50    6.80    --   83.87-111.00   0.00   50
 32  ω     66.00  92.00   0.50    6.80    --   83.87 -95.00 120.00   52
 33  ω     65.00  92.00   0.50    6.80    --   83.87 -95.00  60.00   54
 34  ω     41.00  90.00   0.50    6.80    --   83.87 -95.00 150.00   98
 35  ω     55.00 128.00   0.50    6.80    --   83.87  15.00  90.00  146
 36  ω     41.00  66.00   0.50    6.80    --   83.87 -95.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012351500
_diffrn_orient_matrix_UB_12      0.0747459500
_diffrn_orient_matrix_UB_13      -0.0055607000
_diffrn_orient_matrix_UB_21      0.0048889000
_diffrn_orient_matrix_UB_22      0.0133782000
_diffrn_orient_matrix_UB_23      0.0311725000
_diffrn_orient_matrix_UB_31      0.2712833000
_diffrn_orient_matrix_UB_32      -0.0005956000
_diffrn_orient_matrix_UB_33      0.0013140000
_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         0.525
_reflns_Friedel_fraction_full    0.570
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                7935
_reflns_number_total             8552
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.042
_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)+(0.0462P)²+9.2593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C22(H22), C44(H44), C46(H46), C56(H56)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C16(H16), C17(H17), C19(H19), C20(H20),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C50(H50),
 C51(H51), C53(H53), C54(H54), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C55(H55A,H55B,H55C)
;
_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
C1 C 0.4388(8) 0.5099(2) 0.45647(8) 0.0329(10) Uani 1 1 d . . . . .
C2 C 0.2287(8) 0.5266(2) 0.46798(9) 0.0353(10) Uani 1 1 d . . . . .
H2 H 0.139062 0.494117 0.476743 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1525(9) 0.5910(2) 0.46650(9) 0.0360(10) Uani 1 1 d . . . . .
H3 H 0.008770 0.602509 0.474292 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2805(9) 0.6394(2) 0.45389(9) 0.0368(10) Uani 1 1 d . . . . .
C5 C 0.4887(9) 0.6214(2) 0.44227(9) 0.0389(11) Uani 1 1 d . . . . .
H5 H 0.577555 0.653747 0.433307 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5681(8) 0.5572(3) 0.44355(9) 0.0375(10) Uani 1 1 d . . . . .
H6 H 0.710998 0.545533 0.435591 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1914(11) 0.7093(3) 0.45240(11) 0.0489(13) Uani 1 1 d . . . . .
H7A H 0.046701 0.711147 0.440484 0.073 Uiso 1 1 calc R U . . .
H7B H 0.311155 0.737749 0.444851 0.073 Uiso 1 1 calc R U . . .
H7C H 0.158491 0.724491 0.470887 0.073 Uiso 1 1 calc R U . . .
C8 C 0.2044(10) 0.3424(3) 0.47068(9) 0.0432(12) Uani 1 1 d . . . . .
H8A H 0.034302 0.345955 0.466449 0.065 Uiso 1 1 calc R U . . .
H8B H 0.243945 0.361251 0.488887 0.065 Uiso 1 1 calc R U . . .
H8C H 0.250901 0.295873 0.470565 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2588(8) 0.3642(2) 0.42192(8) 0.0305(9) Uani 1 1 d . . . . .
C10 C 0.3796(7) 0.3971(2) 0.39841(7) 0.0256(8) Uani 1 1 d . . . . .
H10 H 0.464946 0.438017 0.404638 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5509(8) 0.3450(2) 0.38701(8) 0.0277(9) Uani 1 1 d . . . . .
H11A H 0.692467 0.366402 0.380111 0.033 Uiso 1 1 calc R U . . .
H11B H 0.600535 0.312398 0.401306 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4033(7) 0.31295(19) 0.36378(7) 0.0245(8) Uani 1 1 d . . . . .
H12 H 0.331986 0.270528 0.369635 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2206(7) 0.36263(19) 0.35535(7) 0.0242(8) Uani 1 1 d . . . . .
C14 C 0.2031(7) 0.41085(19) 0.37402(7) 0.0245(8) Uani 1 1 d . . . . .
C15 C 0.0515(7) 0.46983(19) 0.37386(8) 0.0250(8) Uani 1 1 d . . . . .
C16 C -0.1534(8) 0.47603(19) 0.35672(8) 0.0270(8) Uani 1 1 d . . . . .
H16 H -0.197997 0.440942 0.344592 0.032 Uiso 1 1 calc R U . . .
C17 C -0.2931(8) 0.5321(2) 0.35697(8) 0.0292(9) Uani 1 1 d . . . . .
H17 H -0.431512 0.534948 0.345139 0.035 Uiso 1 1 calc R U . . .
C18 C -0.2304(8) 0.5841(2) 0.37455(8) 0.0287(9) Uani 1 1 d . . . . .
C19 C -0.0288(9) 0.5786(2) 0.39162(8) 0.0331(10) Uani 1 1 d . . . . .
H19 H 0.016011 0.613898 0.403634 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1078(8) 0.5227(2) 0.39143(8) 0.0319(9) Uani 1 1 d . . . . .
H20 H 0.244306 0.519897 0.403579 0.038 Uiso 1 1 calc R U . . .
C21 C -0.5485(9) 0.6528(2) 0.35825(9) 0.0360(10) Uani 1 1 d . . . . .
H21A H -0.498228 0.650161 0.339369 0.054 Uiso 1 1 calc R U . . .
H21B H -0.613382 0.696630 0.361503 0.054 Uiso 1 1 calc R U . . .
H21C H -0.669379 0.619319 0.360945 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1366(7) 0.34452(18) 0.32638(7) 0.0232(8) Uani 1 1 d . . . . .
H22 H -0.003949 0.315156 0.327363 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0811(7) 0.39624(18) 0.30439(7) 0.0227(8) Uani 1 1 d . . . . .
C24 C -0.1276(7) 0.39271(19) 0.28830(8) 0.0247(8) Uani 1 1 d . . . . .
H24 H -0.245533 0.361999 0.292781 0.030 Uiso 1 1 calc R U . . .
C25 C -0.1654(8) 0.43385(19) 0.26564(8) 0.0275(8) Uani 1 1 d . . . . .
H25 H -0.308688 0.431196 0.254661 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0061(8) 0.4786(2) 0.25913(8) 0.0297(9) Uani 1 1 d . . . . .
H26 H -0.017879 0.506209 0.243455 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2119(8) 0.48315(19) 0.27545(8) 0.0275(8) Uani 1 1 d . . . . .
H27 H 0.327590 0.514719 0.271150 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2525(8) 0.44205(19) 0.29816(8) 0.0259(8) Uani 1 1 d . . . . .
H28 H 0.395146 0.445223 0.309238 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2902(7) 0.23795(18) 0.30867(8) 0.0233(8) Uani 1 1 d . . . . .
C30 C 0.4562(8) 0.1882(2) 0.31338(8) 0.0280(9) Uani 1 1 d . . . . .
H30 H 0.599577 0.197281 0.323648 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4125(8) 0.1251(2) 0.30308(9) 0.0340(10) Uani 1 1 d . . . . .
H31 H 0.525248 0.091156 0.306596 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2064(8) 0.1116(2) 0.28779(9) 0.0327(10) Uani 1 1 d . . . . .
H32 H 0.177196 0.068545 0.280716 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0416(8) 0.1615(2) 0.28280(8) 0.0299(9) Uani 1 1 d . . . . .
H33 H -0.100704 0.152348 0.272321 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0832(8) 0.22435(19) 0.29298(8) 0.0268(8) Uani 1 1 d . . . . .
H34 H -0.029370 0.258259 0.289275 0.032 Uiso 1 1 calc R U . . .
N1 N 0.3313(7) 0.37870(18) 0.44976(7) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.3397(6) 0.30334(16) 0.31723(6) 0.0239(7) Uani 1 1 d . . . . .
O1 O 0.5931(7) 0.41688(19) 0.48870(7) 0.0505(10) Uani 1 1 d . . . . .
O2 O 0.7417(6) 0.42160(18) 0.44213(7) 0.0437(8) Uani 1 1 d . . . . .
O3 O 0.1094(6) 0.32197(16) 0.41777(6) 0.0358(7) Uani 1 1 d . . . . .
O4 O 0.5272(5) 0.30538(14) 0.33870(5) 0.0267(6) Uani 1 1 d . . . . .
O5 O -0.3524(6) 0.64140(15) 0.37697(6) 0.0380(7) Uani 1 1 d . . . . .
S1 S 0.5509(2) 0.42911(6) 0.45997(2) 0.0374(3) Uani 1 1 d . . . . .
C35 C 1.2325(8) 0.2601(2) 0.54377(8) 0.0318(9) Uani 1 1 d . . . . .
C36 C 1.3757(9) 0.3069(2) 0.55665(9) 0.0369(10) Uani 1 1 d . . . . .
H36 H 1.526139 0.295033 0.564643 0.044 Uiso 1 1 calc R U . . .
C37 C 1.2976(9) 0.3712(3) 0.55779(9) 0.0404(11) Uani 1 1 d . . . . .
H37 H 1.396243 0.403613 0.566585 0.048 Uiso 1 1 calc R U . . .
C38 C 1.0772(9) 0.3897(2) 0.54631(9) 0.0372(10) Uani 1 1 d . . . . .
C39 C 0.9352(8) 0.3410(2) 0.53363(9) 0.0336(10) Uani 1 1 d . . . . .
H39 H 0.783268 0.352392 0.525961 0.040 Uiso 1 1 calc R U . . .
C40 C 1.0116(8) 0.2765(2) 0.53203(9) 0.0350(10) Uani 1 1 d . . . . .
H40 H 0.914848 0.243889 0.523062 0.042 Uiso 1 1 calc R U . . .
C41 C 0.9898(11) 0.4597(3) 0.54756(11) 0.0481(13) Uani 1 1 d . . . . .
H41A H 0.850349 0.461366 0.558453 0.072 Uiso 1 1 calc R U . . .
H41B H 0.948620 0.475541 0.528889 0.072 Uiso 1 1 calc R U . . .
H41C H 1.113734 0.487716 0.556149 0.072 Uiso 1 1 calc R U . . .
C42 C 0.9848(10) 0.0925(2) 0.52930(9) 0.0428(12) Uani 1 1 d . . . . .
H42A H 1.012323 0.110491 0.511085 0.064 Uiso 1 1 calc R U . . .
H42B H 0.818154 0.097625 0.532987 0.064 Uiso 1 1 calc R U . . .
H42C H 1.026559 0.045652 0.529824 0.064 Uiso 1 1 calc R U . . .
C43 C 1.0865(8) 0.1142(2) 0.57804(8) 0.0297(9) Uani 1 1 d . . . . .
C44 C 1.2311(7) 0.14657(19) 0.60169(7) 0.0258(8) Uani 1 1 d . . . . .
H44 H 1.310327 0.187494 0.595473 0.031 Uiso 1 1 calc R U . . .
C45 C 1.4144(8) 0.0950(2) 0.61306(8) 0.0282(9) Uani 1 1 d . . . . .
H45A H 1.450745 0.062473 0.598771 0.034 Uiso 1 1 calc R U . . .
H45B H 1.562239 0.116694 0.619967 0.034 Uiso 1 1 calc R U . . .
C46 C 1.2901(7) 0.06272(19) 0.63631(8) 0.0262(8) Uani 1 1 d . . . . .
H46 H 1.213358 0.020242 0.630462 0.031 Uiso 1 1 calc R U . . .
C47 C 1.1153(7) 0.11242(19) 0.64480(7) 0.0241(8) Uani 1 1 d . . . . .
C48 C 1.0797(7) 0.16082(19) 0.62618(7) 0.0239(8) Uani 1 1 d . . . . .
C49 C 0.9282(7) 0.21965(19) 0.62629(8) 0.0249(8) Uani 1 1 d . . . . .
C50 C 0.7400(8) 0.2259(2) 0.64337(8) 0.0280(9) Uani 1 1 d . . . . .
H50 H 0.707085 0.190840 0.655482 0.034 Uiso 1 1 calc R U . . .
C51 C 0.5999(8) 0.2820(2) 0.64310(8) 0.0304(9) Uani 1 1 d . . . . .
H51 H 0.473135 0.284923 0.654922 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6450(8) 0.3340(2) 0.62554(8) 0.0286(9) Uani 1 1 d . . . . .
C53 C 0.8304(9) 0.3286(2) 0.60847(9) 0.0332(10) Uani 1 1 d . . . . .
H53 H 0.863607 0.363917 0.596506 0.040 Uiso 1 1 calc R U . . .
C54 C 0.9671(8) 0.2726(2) 0.60863(8) 0.0314(9) Uani 1 1 d . . . . .
H54 H 1.091208 0.269757 0.596439 0.038 Uiso 1 1 calc R U . . .
C55 C 0.3441(9) 0.4028(2) 0.64186(9) 0.0361(10) Uani 1 1 d . . . . .
H55A H 0.274313 0.446407 0.638475 0.054 Uiso 1 1 calc R U . . .
H55B H 0.414018 0.400799 0.660716 0.054 Uiso 1 1 calc R U . . .
H55C H 0.221671 0.368970 0.639386 0.054 Uiso 1 1 calc R U . . .
C56 C 1.0600(7) 0.09417(18) 0.67374(7) 0.0236(8) Uani 1 1 d . . . . .
H56 H 0.918776 0.064706 0.672796 0.028 Uiso 1 1 calc R U . . .
C57 C 1.0272(7) 0.14582(18) 0.69567(7) 0.0226(8) Uani 1 1 d . . . . .
C58 C 0.8340(7) 0.14279(19) 0.71173(8) 0.0258(8) Uani 1 1 d . . . . .
H58 H 0.710598 0.112436 0.707193 0.031 Uiso 1 1 calc R U . . .
C59 C 0.8194(8) 0.18391(19) 0.73448(8) 0.0283(9) Uani 1 1 d . . . . .
H59 H 0.687219 0.181132 0.745495 0.034 Uiso 1 1 calc R U . . .
C60 C 0.9966(8) 0.22871(19) 0.74104(8) 0.0287(9) Uani 1 1 d . . . . .
H60 H 0.987965 0.256359 0.756687 0.034 Uiso 1 1 calc R U . . .
C61 C 1.1865(8) 0.23305(19) 0.72470(8) 0.0281(9) Uani 1 1 d . . . . .
H61 H 1.306901 0.264470 0.729013 0.034 Uiso 1 1 calc R U . . .
C62 C 1.2041(7) 0.19209(19) 0.70201(8) 0.0256(8) Uani 1 1 d . . . . .
H62 H 1.335462 0.195550 0.690898 0.031 Uiso 1 1 calc R U . . .
C63 C 1.2311(7) -0.01222(19) 0.69139(8) 0.0242(8) Uani 1 1 d . . . . .
C64 C 1.3929(8) -0.0619(2) 0.68671(8) 0.0276(9) Uani 1 1 d . . . . .
H64 H 1.526196 -0.052742 0.676440 0.033 Uiso 1 1 calc R U . . .
C65 C 1.3597(8) -0.1249(2) 0.69703(9) 0.0338(10) Uani 1 1 d . . . . .
H65 H 1.468958 -0.158871 0.693543 0.041 Uiso 1 1 calc R U . . .
C66 C 1.1683(8) -0.1382(2) 0.71237(9) 0.0341(10) Uani 1 1 d . . . . .
H66 H 1.146594 -0.181170 0.719511 0.041 Uiso 1 1 calc R U . . .
C67 C 1.0077(8) -0.0887(2) 0.71732(8) 0.0305(9) Uani 1 1 d . . . . .
H67 H 0.875426 -0.098011 0.727721 0.037 Uiso 1 1 calc R U . . .
C68 C 1.0394(8) -0.02544(19) 0.70715(8) 0.0265(8) Uani 1 1 d . . . . .
H68 H 0.931102 0.008586 0.710908 0.032 Uiso 1 1 calc R U . . .
N3 N 1.1315(7) 0.12839(19) 0.55042(7) 0.0337(8) Uani 1 1 d . . . . .
N4 N 1.2728(6) 0.05345(16) 0.68283(6) 0.0240(7) Uani 1 1 d . . . . .
O6 O 1.3540(7) 0.16704(19) 0.51136(7) 0.0510(10) Uani 1 1 d . . . . .
O7 O 1.5493(6) 0.17164(18) 0.55802(7) 0.0437(8) Uani 1 1 d . . . . .
O8 O 0.9421(6) 0.07206(15) 0.58235(6) 0.0351(7) Uani 1 1 d . . . . .
O9 O 1.4388(5) 0.05539(13) 0.66134(5) 0.0263(6) Uani 1 1 d . . . . .
O10 O 0.5207(6) 0.39151(15) 0.62312(6) 0.0373(7) Uani 1 1 d . . . . .
S2 S 1.3412(2) 0.17911(6) 0.54011(2) 0.0372(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(6) . ?
C1 C6 1.383(7) . ?
C1 S1 1.763(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 C5 1.391(7) . ?
C4 C7 1.505(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N1 1.478(6) . ?
C9 C10 1.523(6) . ?
C9 N1 1.425(5) . ?
C9 O3 1.215(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.560(6) . ?
C10 C14 1.536(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.488(5) . ?
C12 O4 1.453(4) . ?
C13 C14 1.343(5) . ?
C13 C22 1.508(5) . ?
C14 C15 1.474(5) . ?
C15 C16 1.399(6) . ?
C15 C20 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 C19 1.381(6) . ?
C18 O5 1.362(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(6) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O5 1.418(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.519(5) . ?
C22 N2 1.514(5) . ?
C23 C24 1.385(6) . ?
C23 C28 1.393(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C34 1.393(6) . ?
C29 N2 1.414(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(6) . ?
C34 H34 0.9500 . ?
N1 S1 1.668(4) . ?
N2 O4 1.450(4) . ?
O1 S1 1.427(3) . ?
O2 S1 1.437(3) . ?
C35 C36 1.378(7) . ?
C35 C40 1.390(6) . ?
C35 S2 1.767(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(7) . ?
C38 C39 1.397(7) . ?
C38 C41 1.508(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 N3 1.478(6) . ?
C43 C44 1.524(6) . ?
C43 N3 1.413(5) . ?
C43 O8 1.213(5) . ?
C44 H44 1.0000 . ?
C44 C45 1.556(6) . ?
C44 C48 1.538(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.518(5) . ?
C46 H46 1.0000 . ?
C46 C47 1.491(5) . ?
C46 O9 1.451(5) . ?
C47 C48 1.344(5) . ?
C47 C56 1.508(5) . ?
C48 C49 1.472(5) . ?
C49 C50 1.399(6) . ?
C49 C54 1.401(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(6) . ?
C52 C53 1.384(6) . ?
C52 O10 1.366(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(6) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 O10 1.414(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.515(5) . ?
C56 N4 1.510(5) . ?
C57 C58 1.387(5) . ?
C57 C62 1.397(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(5) . ?
C63 C68 1.395(6) . ?
C63 N4 1.420(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(6) . ?
C68 H68 0.9500 . ?
N3 S2 1.674(4) . ?
N4 O9 1.450(4) . ?
O6 S2 1.427(3) . ?
O7 S2 1.437(4) . ?

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
C2 C1 S1 120.2(4) . . ?
C6 C1 C2 120.4(4) . . ?
C6 C1 S1 119.4(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C7 120.3(5) . . ?
C5 C4 C7 121.4(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
N1 C9 C10 120.4(4) . . ?
O3 C9 C10 121.7(4) . . ?
O3 C9 N1 117.7(4) . . ?
C9 C10 H10 111.6 . . ?
C9 C10 C11 106.8(3) . . ?
C9 C10 C14 111.0(3) . . ?
C11 C10 H10 111.6 . . ?
C14 C10 H10 111.6 . . ?
C14 C10 C11 104.0(3) . . ?
C10 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 C10 103.1(3) . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C11 C12 H12 111.9 . . ?
C13 C12 C11 105.2(3) . . ?
C13 C12 H12 111.9 . . ?
O4 C12 C11 113.5(3) . . ?
O4 C12 H12 111.9 . . ?
O4 C12 C13 101.8(3) . . ?
C12 C13 C22 105.8(3) . . ?
C14 C13 C12 112.6(3) . . ?
C14 C13 C22 141.1(4) . . ?
C13 C14 C10 108.7(3) . . ?
C13 C14 C15 130.8(4) . . ?
C15 C14 C10 120.5(3) . . ?
C16 C15 C14 122.8(4) . . ?
C20 C15 C14 120.4(4) . . ?
C20 C15 C16 116.7(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.9(4) . . ?
O5 C18 C17 125.9(4) . . ?
O5 C18 C19 115.2(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
C13 C22 H22 108.1 . . ?
C13 C22 C23 122.2(3) . . ?
C13 C22 N2 101.8(3) . . ?
C23 C22 H22 108.1 . . ?
N2 C22 H22 108.1 . . ?
N2 C22 C23 107.7(3) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 C28 119.9(4) . . ?
C28 C23 C22 119.7(4) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 119.1(4) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C34 119.3(4) . . ?
C30 C29 N2 120.7(4) . . ?
C34 C29 N2 119.7(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C8 N1 S1 119.1(3) . . ?
C9 N1 C8 115.3(4) . . ?
C9 N1 S1 125.5(3) . . ?
C29 N2 C22 117.5(3) . . ?
C29 N2 O4 111.4(3) . . ?
O4 N2 C22 108.3(3) . . ?
N2 O4 C12 103.7(3) . . ?
C18 O5 C21 117.9(3) . . ?
N1 S1 C1 106.3(2) . . ?
O1 S1 C1 107.2(2) . . ?
O1 S1 N1 105.4(2) . . ?
O1 S1 O2 119.0(2) . . ?
O2 S1 C1 108.8(2) . . ?
O2 S1 N1 109.5(2) . . ?
C36 C35 C40 121.2(4) . . ?
C36 C35 S2 119.0(4) . . ?
C40 C35 S2 119.6(4) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(5) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(5) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.1(4) . . ?
C37 C38 C41 121.9(5) . . ?
C39 C38 C41 120.1(5) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C35 C40 H40 120.6 . . ?
C39 C40 C35 118.9(4) . . ?
C39 C40 H40 120.6 . . ?
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 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
N3 C43 C44 120.8(4) . . ?
O8 C43 C44 120.9(4) . . ?
O8 C43 N3 118.0(4) . . ?
C43 C44 H44 111.2 . . ?
C43 C44 C45 107.5(3) . . ?
C43 C44 C48 111.4(3) . . ?
C45 C44 H44 111.2 . . ?
C48 C44 H44 111.2 . . ?
C48 C44 C45 104.1(3) . . ?
C44 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
C46 C45 C44 103.0(3) . . ?
C46 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C45 C46 H46 112.0 . . ?
C47 C46 C45 105.2(3) . . ?
C47 C46 H46 112.0 . . ?
O9 C46 C45 113.4(3) . . ?
O9 C46 H46 112.0 . . ?
O9 C46 C47 101.6(3) . . ?
C46 C47 C56 105.8(3) . . ?
C48 C47 C46 112.6(3) . . ?
C48 C47 C56 141.1(4) . . ?
C47 C48 C44 108.4(3) . . ?
C47 C48 C49 131.0(3) . . ?
C49 C48 C44 120.6(3) . . ?
C50 C49 C48 122.9(4) . . ?
C50 C49 C54 116.6(4) . . ?
C54 C49 C48 120.4(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(4) . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 118.9(4) . . ?
O10 C52 C51 126.0(4) . . ?
O10 C52 C53 115.1(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.8(4) . . ?
C53 C54 H54 119.1 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C55 H55A 109.5 . . ?
O10 C55 H55B 109.5 . . ?
O10 C55 H55C 109.5 . . ?
C47 C56 H56 108.3 . . ?
C47 C56 C57 122.0(3) . . ?
C47 C56 N4 101.6(3) . . ?
C57 C56 H56 108.3 . . ?
N4 C56 H56 108.3 . . ?
N4 C56 C57 107.5(3) . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 C62 119.3(4) . . ?
C62 C57 C56 120.3(4) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.5(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(4) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(4) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.5(4) . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C68 119.7(4) . . ?
C64 C63 N4 120.5(4) . . ?
C68 C63 N4 119.4(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(4) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(4) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(4) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 120.2 . . ?
C67 C68 C63 119.7(4) . . ?
C67 C68 H68 120.2 . . ?
C42 N3 S2 118.5(3) . . ?
C43 N3 C42 115.9(4) . . ?
C43 N3 S2 125.6(3) . . ?
C63 N4 C56 117.0(3) . . ?
C63 N4 O9 111.3(3) . . ?
O9 N4 C56 108.5(3) . . ?
N4 O9 C46 103.7(3) . . ?
C52 O10 C55 117.8(3) . . ?
N3 S2 C35 106.4(2) . . ?
O6 S2 C35 107.2(2) . . ?
O6 S2 N3 105.5(2) . . ?
O6 S2 O7 119.3(2) . . ?
O7 S2 C35 108.5(2) . . ?
O7 S2 N3 109.2(2) . . ?

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
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C1 S1 N1 51.5(4) . . . . ?
C2 C1 S1 O1 -60.9(4) . . . . ?
C2 C1 S1 O2 169.2(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C2 C3 C4 C7 179.5(4) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C6 C1 S1 N1 -132.1(3) . . . . ?
C6 C1 S1 O1 115.5(4) . . . . ?
C6 C1 S1 O2 -14.4(4) . . . . ?
C7 C4 C5 C6 -179.5(4) . . . . ?
C8 N1 S1 C1 -104.2(4) . . . . ?
C8 N1 S1 O1 9.4(4) . . . . ?
C8 N1 S1 O2 138.5(3) . . . . ?
C9 C10 C11 C12 93.3(4) . . . . ?
C9 C10 C14 C13 -98.4(4) . . . . ?
C9 C10 C14 C15 82.1(4) . . . . ?
C9 N1 S1 C1 79.2(4) . . . . ?
C9 N1 S1 O1 -167.2(3) . . . . ?
C9 N1 S1 O2 -38.1(4) . . . . ?
C10 C9 N1 C8 -178.6(4) . . . . ?
C10 C9 N1 S1 -1.8(6) . . . . ?
C10 C11 C12 C13 23.8(4) . . . . ?
C10 C11 C12 O4 134.2(3) . . . . ?
C10 C14 C15 C16 -161.6(4) . . . . ?
C10 C14 C15 C20 17.8(6) . . . . ?
C11 C10 C14 C13 16.1(4) . . . . ?
C11 C10 C14 C15 -163.5(3) . . . . ?
C11 C12 C13 C14 -15.3(5) . . . . ?
C11 C12 C13 C22 158.3(3) . . . . ?
C11 C12 O4 N2 -155.1(3) . . . . ?
C12 C13 C14 C10 -0.9(5) . . . . ?
C12 C13 C14 C15 178.6(4) . . . . ?
C12 C13 C22 C23 -140.8(4) . . . . ?
C12 C13 C22 N2 -20.8(4) . . . . ?
C13 C12 O4 N2 -42.5(3) . . . . ?
C13 C14 C15 C16 19.0(7) . . . . ?
C13 C14 C15 C20 -161.5(4) . . . . ?
C13 C22 C23 C24 -131.9(4) . . . . ?
C13 C22 C23 C28 56.1(5) . . . . ?
C13 C22 N2 C29 121.8(3) . . . . ?
C13 C22 N2 O4 -5.5(4) . . . . ?
C14 C10 C11 C12 -24.1(4) . . . . ?
C14 C13 C22 C23 29.8(8) . . . . ?
C14 C13 C22 N2 149.7(5) . . . . ?
C14 C15 C16 C17 180.0(4) . . . . ?
C14 C15 C20 C19 179.5(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C16 C17 C18 O5 -179.5(4) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 O5 C21 -6.5(6) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C19 C18 O5 C21 174.2(4) . . . . ?
C20 C15 C16 C17 0.5(6) . . . . ?
C22 C13 C14 C10 -171.0(5) . . . . ?
C22 C13 C14 C15 8.5(9) . . . . ?
C22 C23 C24 C25 -170.8(3) . . . . ?
C22 C23 C28 C27 171.1(3) . . . . ?
C22 N2 O4 C12 30.4(3) . . . . ?
C23 C22 N2 C29 -108.6(4) . . . . ?
C23 C22 N2 O4 124.1(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C23 C28 C27 -0.9(6) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C23 -0.4(6) . . . . ?
C28 C23 C24 C25 1.2(6) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C29 N2 O4 C12 -100.3(3) . . . . ?
C30 C29 C34 C33 1.5(6) . . . . ?
C30 C29 N2 C22 -146.7(3) . . . . ?
C30 C29 N2 O4 -21.0(5) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C33 C34 C29 -0.8(6) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
C34 C29 N2 C22 39.7(5) . . . . ?
C34 C29 N2 O4 165.4(3) . . . . ?
N1 C9 C10 C11 102.6(4) . . . . ?
N1 C9 C10 C14 -144.7(4) . . . . ?
N2 C22 C23 C24 111.0(4) . . . . ?
N2 C22 C23 C28 -60.9(4) . . . . ?
N2 C29 C30 C31 -175.2(4) . . . . ?
N2 C29 C34 C33 175.2(4) . . . . ?
O3 C9 C10 C11 -72.6(5) . . . . ?
O3 C9 C10 C14 40.0(5) . . . . ?
O3 C9 N1 C8 -3.1(6) . . . . ?
O3 C9 N1 S1 173.6(3) . . . . ?
O4 C12 C13 C14 -133.9(3) . . . . ?
O4 C12 C13 C22 39.7(4) . . . . ?
O5 C18 C19 C20 179.0(4) . . . . ?
S1 C1 C2 C3 175.9(3) . . . . ?
S1 C1 C6 C5 -175.9(3) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C35 C40 C39 -0.5(6) . . . . ?
C36 C35 S2 N3 132.1(3) . . . . ?
C36 C35 S2 O6 -115.4(4) . . . . ?
C36 C35 S2 O7 14.7(4) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C36 C37 C38 C41 179.7(4) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C35 1.2(6) . . . . ?
C40 C35 C36 C37 -0.2(6) . . . . ?
C40 C35 S2 N3 -52.2(4) . . . . ?
C40 C35 S2 O6 60.2(4) . . . . ?
C40 C35 S2 O7 -169.6(3) . . . . ?
C41 C38 C39 C40 179.6(4) . . . . ?
C42 N3 S2 C35 104.2(3) . . . . ?
C42 N3 S2 O6 -9.5(4) . . . . ?
C42 N3 S2 O7 -138.9(3) . . . . ?
C43 C44 C45 C46 -93.5(4) . . . . ?
C43 C44 C48 C47 98.7(4) . . . . ?
C43 C44 C48 C49 -81.1(4) . . . . ?
C43 N3 S2 C35 -78.6(4) . . . . ?
C43 N3 S2 O6 167.7(4) . . . . ?
C43 N3 S2 O7 38.3(4) . . . . ?
C44 C43 N3 C42 178.2(4) . . . . ?
C44 C43 N3 S2 0.9(6) . . . . ?
C44 C45 C46 C47 -24.1(4) . . . . ?
C44 C45 C46 O9 -134.3(3) . . . . ?
C44 C48 C49 C50 161.1(4) . . . . ?
C44 C48 C49 C54 -18.4(6) . . . . ?
C45 C44 C48 C47 -16.9(4) . . . . ?
C45 C44 C48 C49 163.3(4) . . . . ?
C45 C46 C47 C48 15.1(5) . . . . ?
C45 C46 C47 C56 -158.4(3) . . . . ?
C45 C46 O9 N4 154.8(3) . . . . ?
C46 C47 C48 C44 1.4(5) . . . . ?
C46 C47 C48 C49 -178.8(4) . . . . ?
C46 C47 C56 C57 140.5(4) . . . . ?
C46 C47 C56 N4 21.2(4) . . . . ?
C47 C46 O9 N4 42.4(3) . . . . ?
C47 C48 C49 C50 -18.7(7) . . . . ?
C47 C48 C49 C54 161.9(4) . . . . ?
C47 C56 C57 C58 131.7(4) . . . . ?
C47 C56 C57 C62 -55.8(5) . . . . ?
C47 C56 N4 C63 -121.9(3) . . . . ?
C47 C56 N4 O9 5.1(4) . . . . ?
C48 C44 C45 C46 24.8(4) . . . . ?
C48 C47 C56 C57 -29.8(8) . . . . ?
C48 C47 C56 N4 -149.1(6) . . . . ?
C48 C49 C50 C51 179.9(4) . . . . ?
C48 C49 C54 C53 -179.2(4) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C50 C49 C54 C53 1.3(6) . . . . ?
C50 C51 C52 C53 0.1(7) . . . . ?
C50 C51 C52 O10 179.6(4) . . . . ?
C51 C52 C53 C54 0.5(7) . . . . ?
C51 C52 O10 C55 6.6(6) . . . . ?
C52 C53 C54 C49 -1.3(7) . . . . ?
C53 C52 O10 C55 -173.9(4) . . . . ?
C54 C49 C50 C51 -0.7(6) . . . . ?
C56 C47 C48 C44 171.4(5) . . . . ?
C56 C47 C48 C49 -8.9(9) . . . . ?
C56 C57 C58 C59 170.6(4) . . . . ?
C56 C57 C62 C61 -170.9(4) . . . . ?
C56 N4 O9 C46 -30.2(4) . . . . ?
C57 C56 N4 C63 109.0(4) . . . . ?
C57 C56 N4 O9 -124.0(3) . . . . ?
C57 C58 C59 C60 0.8(6) . . . . ?
C58 C57 C62 C61 1.7(6) . . . . ?
C58 C59 C60 C61 0.9(6) . . . . ?
C59 C60 C61 C62 -1.2(6) . . . . ?
C60 C61 C62 C57 -0.1(6) . . . . ?
C62 C57 C58 C59 -2.0(6) . . . . ?
C63 C64 C65 C66 -1.1(7) . . . . ?
C63 N4 O9 C46 100.0(3) . . . . ?
C64 C63 C68 C67 -2.0(6) . . . . ?
C64 C63 N4 C56 146.9(4) . . . . ?
C64 C63 N4 O9 21.3(5) . . . . ?
C64 C65 C66 C67 0.4(7) . . . . ?
C65 C66 C67 C68 -0.6(7) . . . . ?
C66 C67 C68 C63 1.4(6) . . . . ?
C68 C63 C64 C65 1.9(6) . . . . ?
C68 C63 N4 C56 -39.9(5) . . . . ?
C68 C63 N4 O9 -165.5(3) . . . . ?
N3 C43 C44 C45 -101.8(4) . . . . ?
N3 C43 C44 C48 144.7(4) . . . . ?
N4 C56 C57 C58 -111.9(4) . . . . ?
N4 C56 C57 C62 60.7(4) . . . . ?
N4 C63 C64 C65 175.0(4) . . . . ?
N4 C63 C68 C67 -175.2(4) . . . . ?
O8 C43 C44 C45 72.7(5) . . . . ?
O8 C43 C44 C48 -40.8(5) . . . . ?
O8 C43 N3 C42 3.6(6) . . . . ?
O8 C43 N3 S2 -173.7(3) . . . . ?
O9 C46 C47 C48 133.5(4) . . . . ?
O9 C46 C47 C56 -40.0(4) . . . . ?
O10 C52 C53 C54 -179.0(4) . . . . ?
S2 C35 C36 C37 175.4(3) . . . . ?
S2 C35 C40 C39 -176.1(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 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# 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_240218lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2380417'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2025-05-11 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 N2 O5 S'
_chemical_formula_sum            'C38 H38 N2 O5 S'
_chemical_formula_weight         634.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1231(2)
_cell_length_b                   10.6595(3)
_cell_length_c                   19.4826(7)
_cell_angle_alpha                76.205(2)
_cell_angle_beta                 81.449(2)
_cell_angle_gamma                76.849(2)
_cell_volume                     1782.78(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12507
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2170
_cell_measurement_theta_min      4.3280
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
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    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21575
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.648
_diffrn_reflns_theta_min         4.359
_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-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  92.00   0.50    0.05    --   83.87 -99.00  -8.13   98
  2  ω     44.00  92.00   0.50    0.05    --   80.61-111.00 -30.00   96
  3  ω     40.00  93.00   0.50    0.05    --   83.87-100.00-111.89  106
  4  ω     13.00  38.00   0.50    0.05    --   56.15 -95.00-180.00   50
  5  ω     36.00  71.00   0.50    0.05    --   56.15-125.00-120.00   70
  6  ω     43.00  88.00   0.50    0.05    --   80.61 -95.00 -90.00   90
  7  ω     48.00  88.00   0.50    0.05    --   80.61 -95.00 -30.00   80
  8  ω     39.00  88.00   0.50    0.05    --   80.61 -95.00-150.00   98
  9  ω     14.00  55.00   0.50    0.05    --   56.15 -95.00 -30.00   82
 10  ω     23.00  61.00   0.50    0.05    --   56.15 -95.00 -90.00   76
 11  ω     38.00  63.00   0.50    0.05    --   80.61 -95.00  30.00   50
 12  ω     39.00  87.00   0.50    0.05    --   80.61 -95.00 120.00   96
 13  ω     24.00  63.00   0.50    0.05    --   56.15 -95.00 120.00   78
 14  ω    105.00 131.00   0.50    0.05    --   80.61  15.00  60.00   52
 15  ω     45.00 106.00   0.50    0.05    --   80.61  15.00 150.00  122
 16  ω     52.00  85.00   0.50    0.05    --   80.61  15.00  60.00   66
 17  ω     44.00 128.00   0.50    0.05    --   80.61  15.00 -90.00  168
 18  ω     77.00 113.00   0.50    0.05    --   80.61  15.00   0.00   72
 19  ω     45.00  74.00   0.50    0.05    --   80.61  15.00   0.00   58
 20  ω    -67.00 -26.00   0.50    0.05    --  -59.17 125.00   0.00   82
 21  ω    -63.00 -32.00   0.50    0.05    --  -76.67 111.00 -30.00   62
 22  ω    -97.00 -39.00   0.50    0.05    --  -81.00 114.00  41.84  116
 23  ω    -97.00 -44.00   0.50    0.05    --  -81.00 115.00 124.31  106
 24  ω    -92.00 -63.00   0.50    0.05    --  -81.00 100.00 174.59   58
 25  ω    -75.00 -32.00   0.50    0.05    --  -76.67 111.00 120.00   86
 26  ω    -92.00 -40.00   0.50    0.05    --  -76.67 111.00  90.00  104
 27  ω    -91.00 -41.00   0.50    0.05    --  -81.00  99.00  26.03  100
 28  ω    -92.00 -67.00   0.50    0.05    --  -81.00 100.00 -70.50   50
 29  ω   -120.00 -44.00   0.50    0.05    --  -76.67 -15.00  60.00  152
 30  ω   -120.00 -37.00   0.50    0.05    --  -71.74 -15.00 120.00  166
 31  ω   -127.00 -52.00   0.50    0.05    --  -76.67 -15.00 -30.00  150
 32  ω   -126.00 -46.00   0.50    0.05    --  -76.67 -15.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1700701000
_diffrn_orient_matrix_UB_12      -0.0014720000
_diffrn_orient_matrix_UB_13      -0.0202844000
_diffrn_orient_matrix_UB_21      0.0105918000
_diffrn_orient_matrix_UB_22      0.0346008000
_diffrn_orient_matrix_UB_23      0.0712634000
_diffrn_orient_matrix_UB_31      0.0365838000
_diffrn_orient_matrix_UB_32      -0.1478854000
_diffrn_orient_matrix_UB_33      0.0347341000
_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                6047
_reflns_number_total             6878
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.051
_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)+(0.0649P)²+0.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C40(H40A,H40B,H40C)
;
_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
S22 S -0.04439(4) 0.84749(4) 0.84152(2) 0.03140(11) Uani 1 1 d . . . . .
O16 O 0.33421(14) 0.43522(11) 0.58321(6) 0.0415(3) Uani 1 1 d . . . . .
O18 O 0.57727(16) 0.33612(14) 0.56216(7) 0.0550(3) Uani 1 1 d . . . . .
O23 O -0.16924(12) 0.78893(11) 0.83877(6) 0.0385(3) Uani 1 1 d . . . . .
O24 O -0.01599(13) 0.86432(11) 0.90865(6) 0.0388(3) Uani 1 1 d . . . . .
O25 O 0.01829(12) 0.76564(11) 0.71005(6) 0.0381(3) Uani 1 1 d . . . . .
N9 N 0.11774(14) 0.75321(12) 0.81205(7) 0.0304(3) Uani 1 1 d . . . . .
N26 N 0.58334(14) 0.58037(13) 0.74887(7) 0.0342(3) Uani 1 1 d . . . . .
C1 C 0.38637(17) 0.74286(15) 0.68915(8) 0.0329(3) Uani 1 1 d . . . . .
C2 C 0.33840(19) 0.86582(17) 0.64614(9) 0.0397(4) Uani 1 1 d . . . . .
H2 H 0.235364 0.892914 0.636787 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4381(2) 0.94968(18) 0.61661(10) 0.0444(4) Uani 1 1 d . . . . .
H3 H 0.403201 1.033469 0.587564 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5887(2) 0.91079(18) 0.62964(9) 0.0420(4) Uani 1 1 d . . . . .
H4 H 0.657696 0.967155 0.608709 0.050 Uiso 1 1 calc R U . . .
C5 C 0.63854(19) 0.79019(17) 0.67302(9) 0.0376(4) Uani 1 1 d . . . . .
H5 H 0.742002 0.764168 0.681704 0.045 Uiso 1 1 calc R U . . .
C6 C 0.53833(17) 0.70531(15) 0.70453(8) 0.0329(3) Uani 1 1 d . . . . .
C7 C 0.27543(17) 0.64925(15) 0.71718(8) 0.0318(3) Uani 1 1 d . . . . .
H7 H 0.318415 0.577862 0.756689 0.038 Uiso 1 1 calc R U . . .
C8 C 0.12556(17) 0.72604(15) 0.74544(8) 0.0317(3) Uani 1 1 d . . . . .
C10 C 0.23740(17) 0.69704(15) 0.86076(8) 0.0314(3) Uani 1 1 d . . . . .
H10A H 0.234862 0.758893 0.891799 0.038 Uiso 1 1 calc R U . . .
H10B H 0.337326 0.687683 0.832475 0.038 Uiso 1 1 calc R U . . .
C11 C 0.21957(18) 0.56353(15) 0.90677(9) 0.0344(3) Uani 1 1 d . . . . .
H11A H 0.225809 0.500414 0.875997 0.041 Uiso 1 1 calc R U . . .
H11B H 0.118675 0.571890 0.934213 0.041 Uiso 1 1 calc R U . . .
C12 C 0.34147(18) 0.51057(16) 0.95781(9) 0.0367(4) Uani 1 1 d . . . . .
H12A H 0.441996 0.500555 0.930065 0.044 Uiso 1 1 calc R U . . .
H12B H 0.336922 0.575401 0.987350 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3247(2) 0.37884(17) 1.00608(10) 0.0491(5) Uani 1 1 d . . . . .
H13A H 0.352359 0.309795 0.978399 0.074 Uiso 1 1 calc R U . . .
H13B H 0.219594 0.383496 1.026987 0.074 Uiso 1 1 calc R U . . .
H13C H 0.391474 0.358183 1.044007 0.074 Uiso 1 1 calc R U . . .
C14 C 0.24515(18) 0.58650(16) 0.65849(9) 0.0372(4) Uani 1 1 d . . . . .
H14A H 0.149364 0.554014 0.672627 0.045 Uiso 1 1 calc R U . . .
H14B H 0.232950 0.654580 0.614080 0.045 Uiso 1 1 calc R U . . .
C15 C 0.37243(18) 0.47274(16) 0.64461(8) 0.0355(3) Uani 1 1 d . . . . .
H15 H 0.471052 0.502857 0.633118 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4484(2) 0.36302(16) 0.54802(9) 0.0438(4) Uani 1 1 d . . . . .
C19 C 0.3912(3) 0.32441(19) 0.48978(10) 0.0536(5) Uani 1 1 d . . . . .
H19A H 0.317205 0.268399 0.510164 0.080 Uiso 1 1 calc R U . . .
H19B H 0.475864 0.275719 0.463232 0.080 Uiso 1 1 calc R U . . .
H19C H 0.342908 0.403757 0.457694 0.080 Uiso 1 1 calc R U . . .
C20 C 0.38249(18) 0.35911(16) 0.70432(9) 0.0360(4) Uani 1 1 d . . . . .
C21 C 0.38321(18) 0.26574(16) 0.75284(9) 0.0356(3) Uani 1 1 d . . . . .
C27 C 0.69079(17) 0.56397(16) 0.78765(9) 0.0349(3) Uani 1 1 d . . . . .
H27 H 0.736559 0.636500 0.785789 0.042 Uiso 1 1 calc R U . . .
C28 C 0.74563(17) 0.43811(16) 0.83459(9) 0.0346(3) Uani 1 1 d . . . . .
C29 C 0.86656(18) 0.42722(17) 0.87378(9) 0.0373(4) Uani 1 1 d . . . . .
H29 H 0.913561 0.500453 0.868101 0.045 Uiso 1 1 calc R U . . .
C30 C 0.91806(19) 0.31148(17) 0.92046(9) 0.0404(4) Uani 1 1 d . . . . .
H30 H 0.999267 0.305616 0.947203 0.049 Uiso 1 1 calc R U . . .
C31 C 0.85141(19) 0.20358(17) 0.92841(10) 0.0412(4) Uani 1 1 d . . . . .
H31 H 0.887403 0.123535 0.960310 0.049 Uiso 1 1 calc R U . . .
C32 C 0.73123(19) 0.21273(16) 0.88943(9) 0.0399(4) Uani 1 1 d . . . . .
H32 H 0.685547 0.138790 0.894910 0.048 Uiso 1 1 calc R U . . .
C33 C 0.67902(18) 0.32803(16) 0.84333(9) 0.0381(4) Uani 1 1 d . . . . .
H33 H 0.597141 0.333539 0.817067 0.046 Uiso 1 1 calc R U . . .
C34 C -0.05673(16) 0.99872(15) 0.78045(8) 0.0316(3) Uani 1 1 d . . . . .
C35 C 0.03736(18) 1.08244(16) 0.78401(10) 0.0393(4) Uani 1 1 d . . . . .
H35 H 0.110878 1.055829 0.817172 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0224(2) 1.20453(17) 0.73876(11) 0.0468(4) Uani 1 1 d . . . . .
H36 H 0.087009 1.261839 0.740590 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0857(2) 1.24528(17) 0.69045(10) 0.0445(4) Uani 1 1 d . . . . .
C38 C -0.1786(2) 1.15939(17) 0.68767(10) 0.0435(4) Uani 1 1 d . . . . .
H38 H -0.252930 1.186236 0.654920 0.052 Uiso 1 1 calc R U . . .
C39 C -0.16368(18) 1.03559(16) 0.73205(9) 0.0370(4) Uani 1 1 d . . . . .
H39 H -0.225842 0.976857 0.729353 0.044 Uiso 1 1 calc R U . . .
C40 C -0.1036(3) 1.38095(19) 0.64264(13) 0.0618(6) Uani 1 1 d . . . . .
H40A H -0.168654 1.386578 0.605826 0.093 Uiso 1 1 calc R U . . .
H40B H -0.004095 1.396951 0.620260 0.093 Uiso 1 1 calc R U . . .
H40C H -0.149641 1.447357 0.670823 0.093 Uiso 1 1 calc R U . . .
C41 C 0.38681(17) 0.15480(15) 0.81182(9) 0.0336(3) Uani 1 1 d . . . . .
C42 C 0.31571(19) 0.17086(16) 0.87823(9) 0.0384(4) Uani 1 1 d . . . . .
H42 H 0.261828 0.255457 0.884485 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3228(2) 0.06461(17) 0.93527(9) 0.0418(4) Uani 1 1 d . . . . .
H43 H 0.273074 0.076050 0.980434 0.050 Uiso 1 1 calc R U . . .
C44 C 0.40259(19) -0.05852(17) 0.92652(10) 0.0414(4) Uani 1 1 d . . . . .
H44 H 0.409974 -0.131232 0.965925 0.050 Uiso 1 1 calc R U . . .
C45 C 0.47136(18) -0.07529(17) 0.86035(10) 0.0424(4) Uani 1 1 d . . . . .
H45 H 0.525103 -0.160100 0.854391 0.051 Uiso 1 1 calc R U . . .
C46 C 0.46301(18) 0.02920(16) 0.80301(10) 0.0399(4) Uani 1 1 d . . . . .
H46 H 0.508864 0.016171 0.757498 0.048 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
S22 O23 1.4309(11) . ?
S22 O24 1.4296(12) . ?
S22 N9 1.6952(13) . ?
S22 C34 1.7520(16) . ?
O16 C15 1.4588(19) . ?
O16 C17 1.350(2) . ?
O18 C17 1.202(2) . ?
O25 C8 1.2186(18) . ?
N9 C8 1.384(2) . ?
N9 C10 1.4799(18) . ?
N26 C6 1.413(2) . ?
N26 C27 1.281(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.409(2) . ?
C1 C7 1.534(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.525(2) . ?
C7 C14 1.541(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(2) . ?
C15 H15 1.0000 . ?
C15 C20 1.462(2) . ?
C17 C19 1.492(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.198(2) . ?
C21 C41 1.437(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.460(2) . ?
C28 C29 1.401(2) . ?
C28 C33 1.405(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(2) . ?
C34 C39 1.385(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.397(3) . ?
C37 C40 1.510(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(2) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.389(2) . ?
C41 C46 1.398(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(2) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O23 S22 N9 109.07(6) . . ?
O23 S22 C34 109.99(7) . . ?
O24 S22 O23 118.65(7) . . ?
O24 S22 N9 104.80(6) . . ?
O24 S22 C34 109.15(7) . . ?
N9 S22 C34 104.09(7) . . ?
C17 O16 C15 116.08(14) . . ?
C8 N9 S22 117.60(10) . . ?
C8 N9 C10 123.90(12) . . ?
C10 N9 S22 118.34(10) . . ?
C27 N26 C6 118.75(14) . . ?
C2 C1 C6 118.91(15) . . ?
C2 C1 C7 119.91(14) . . ?
C6 C1 C7 121.16(14) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.31(16) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.77(16) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.02(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.91(16) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 N26 117.60(14) . . ?
C5 C6 N26 123.33(14) . . ?
C5 C6 C1 119.01(15) . . ?
C1 C7 H7 109.1 . . ?
C1 C7 C14 111.70(13) . . ?
C8 C7 C1 109.26(12) . . ?
C8 C7 H7 109.1 . . ?
C8 C7 C14 108.46(12) . . ?
C14 C7 H7 109.1 . . ?
O25 C8 N9 121.15(14) . . ?
O25 C8 C7 121.53(14) . . ?
N9 C8 C7 117.29(13) . . ?
N9 C10 H10A 109.1 . . ?
N9 C10 H10B 109.1 . . ?
N9 C10 C11 112.66(12) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.30(13) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.79(14) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.2 . . ?
C7 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C7 112.23(13) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
O16 C15 C14 104.98(12) . . ?
O16 C15 H15 110.1 . . ?
O16 C15 C20 108.97(13) . . ?
C14 C15 H15 110.1 . . ?
C20 C15 C14 112.58(14) . . ?
C20 C15 H15 110.1 . . ?
O16 C17 C19 110.24(17) . . ?
O18 C17 O16 123.78(17) . . ?
O18 C17 C19 125.97(18) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 176.61(17) . . ?
C20 C21 C41 178.56(17) . . ?
N26 C27 H27 118.7 . . ?
N26 C27 C28 122.55(15) . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 119.04(15) . . ?
C29 C28 C33 118.59(15) . . ?
C33 C28 C27 122.35(15) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.73(16) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.02(16) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.90(16) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.23(16) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.52(16) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 S22 118.75(12) . . ?
C39 C34 S22 119.96(12) . . ?
C39 C34 C35 121.22(15) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.02(16) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.11(16) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.85(16) . . ?
C36 C37 C40 120.45(18) . . ?
C38 C37 C40 120.69(18) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.82(16) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 120.5 . . ?
C38 C39 C34 118.96(16) . . ?
C38 C39 H39 120.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C21 120.61(14) . . ?
C42 C41 C46 119.18(15) . . ?
C46 C41 C21 120.21(15) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.44(15) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.93(16) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.78(16) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.79(16) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.82(16) . . ?
C45 C46 H46 120.1 . . ?

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
S22 N9 C8 O25 -1.9(2) . . . . ?
S22 N9 C8 C7 175.89(10) . . . . ?
S22 N9 C10 C11 88.72(14) . . . . ?
S22 C34 C35 C36 -176.42(13) . . . . ?
S22 C34 C39 C38 175.48(13) . . . . ?
O23 S22 N9 C8 55.07(13) . . . . ?
O23 S22 N9 C10 -120.53(11) . . . . ?
O23 S22 C34 C35 168.19(12) . . . . ?
O23 S22 C34 C39 -8.78(15) . . . . ?
O24 S22 N9 C8 -176.90(11) . . . . ?
O24 S22 N9 C10 7.51(12) . . . . ?
O24 S22 C34 C35 36.39(15) . . . . ?
O24 S22 C34 C39 -140.58(13) . . . . ?
N9 S22 C34 C35 -75.08(14) . . . . ?
N9 S22 C34 C39 107.96(13) . . . . ?
N9 C10 C11 C12 -178.22(13) . . . . ?
N26 C27 C28 C29 178.20(15) . . . . ?
N26 C27 C28 C33 -3.4(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C7 C8 O25 99.13(17) . . . . ?
C1 C7 C8 N9 -78.61(16) . . . . ?
C1 C7 C14 C15 79.02(17) . . . . ?
C2 C1 C6 N26 179.44(14) . . . . ?
C2 C1 C6 C5 -3.3(2) . . . . ?
C2 C1 C7 C8 -45.69(19) . . . . ?
C2 C1 C7 C14 74.31(18) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 N26 179.45(15) . . . . ?
C4 C5 C6 C1 2.3(2) . . . . ?
C6 N26 C27 C28 -179.46(14) . . . . ?
C6 C1 C2 C3 2.0(2) . . . . ?
C6 C1 C7 C8 136.09(15) . . . . ?
C6 C1 C7 C14 -103.91(17) . . . . ?
C7 C1 C2 C3 -176.26(15) . . . . ?
C7 C1 C6 N26 -2.3(2) . . . . ?
C7 C1 C6 C5 174.96(14) . . . . ?
C7 C14 C15 O16 -173.85(13) . . . . ?
C7 C14 C15 C20 67.75(18) . . . . ?
C8 N9 C10 C11 -86.58(17) . . . . ?
C8 C7 C14 C15 -160.51(13) . . . . ?
C10 N9 C8 O25 173.47(14) . . . . ?
C10 N9 C8 C7 -8.8(2) . . . . ?
C10 C11 C12 C13 178.46(14) . . . . ?
C14 C7 C8 O25 -22.8(2) . . . . ?
C14 C7 C8 N9 159.42(13) . . . . ?
C15 O16 C17 O18 -4.4(2) . . . . ?
C15 O16 C17 C19 176.26(13) . . . . ?
C17 O16 C15 C14 161.74(13) . . . . ?
C17 O16 C15 C20 -77.44(16) . . . . ?
C21 C41 C42 C43 -178.26(15) . . . . ?
C21 C41 C46 C45 177.24(15) . . . . ?
C27 N26 C6 C1 -150.71(15) . . . . ?
C27 N26 C6 C5 32.1(2) . . . . ?
C27 C28 C29 C30 177.75(15) . . . . ?
C27 C28 C33 C32 -178.16(15) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C29 C28 C33 C32 0.2(2) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C28 0.1(3) . . . . ?
C33 C28 C29 C30 -0.7(2) . . . . ?
C34 S22 N9 C8 -62.30(12) . . . . ?
C34 S22 N9 C10 122.10(11) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C34 C39 C38 -1.4(2) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C35 C36 C37 C40 178.26(18) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 1.2(3) . . . . ?
C39 C34 C35 C36 0.5(3) . . . . ?
C40 C37 C38 C39 -179.18(17) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C42 C41 C46 C45 -2.4(2) . . . . ?
C42 C43 C44 C45 -1.7(3) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C41 1.4(3) . . . . ?
C46 C41 C42 C43 1.4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.813 0.500 198.4 43.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_240644lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2389031'
loop_
_audit_author_name
_audit_author_address
'Pei-Lin Chen'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2025-05-11 downloaded from the CCDC.
;
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Cl N2 O4 S'
_chemical_formula_sum            'C33 H29 Cl N2 O4 S'
_chemical_formula_weight         585.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.71300(10)
_cell_length_b                   14.02180(10)
_cell_length_c                   18.2490(2)
_cell_angle_alpha                110.3010(10)
_cell_angle_beta                 109.5870(10)
_cell_angle_gamma                94.9160(10)
_cell_volume                     3018.42(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30536
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6270
_cell_measurement_theta_min      3.4430
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43959
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.233
_diffrn_reflns_theta_min         3.452
_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 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 139.00   0.50    0.06    --  111.34  15.00-150.00   80
  2  ω    113.00 168.00   0.50    0.06    --  111.34  64.00 -94.00  110
  3  ω    104.00 130.00   0.50    0.06    --  111.34  15.00  30.00   52
  4  ω     99.00 132.00   0.50    0.06    --  111.34  15.00  60.00   66
  5  ω    101.00 138.00   0.50    0.06    --  111.34  15.00  90.00   74
  6  ω    100.00 133.00   0.50    0.06    --  111.34  15.00 120.00   66
  7  ω     42.00  68.00   0.50    0.06    --  111.34 -77.00 120.00   52
  8  ω     43.00  74.00   0.50    0.06    --  111.34 -77.00 150.00   62
  9  ω     38.00  76.00   0.50    0.06    --  111.34 -77.00-150.00   76
 10  ω     38.00  63.00   0.50    0.06    --  111.34 -77.00-120.00   50
 11  ω    -20.00   6.00   0.50    0.05    --   42.67 -64.00 129.00   52
 12  ω    -33.00  20.00   0.50    0.05    --   42.67 -38.00 150.00  106
 13  ω     26.00  55.00   0.50    0.05    --   42.67 -64.00 129.00   58
 14  ω     42.00  89.00   0.50    0.06    --  111.34 -95.00 -60.00   94
 15  ω      3.00  67.00   0.50    0.05    --   42.67 -99.00  30.00  128
 16  ω    -15.00  17.00   0.50    0.05    --  -42.67  38.00-180.00   64
 17  ω    -51.00  28.00   0.50    0.05    --  -42.67  64.00 -94.00  158
 18  ω    -15.00  21.00   0.50    0.05    --  -42.67  38.00 -30.00   72
 19  ω    -70.00 -37.00   0.50    0.06    -- -103.00  77.00  30.00   66
 20  ω    -71.00 -43.00   0.50    0.06    -- -103.00  77.00  60.00   56
 21  ω    -70.00 -29.00   0.50    0.06    -- -103.00  77.00 120.00   82
 22  ω    -70.00 -30.00   0.50    0.06    -- -103.00  77.00  90.00   80
 23  ω    -72.00 -47.00   0.50    0.06    -- -103.00  77.00-120.00   50
 24  ω    -70.00 -32.00   0.50    0.06    -- -103.00  77.00-150.00   76
 25  ω   -131.00-103.00   0.50    0.06    -- -103.00 -15.00-150.00   56
 26  ω   -145.00-102.00   0.50    0.06    -- -103.00 -77.00-120.00   86
 27  ω   -174.00-106.00   0.50    0.06    -- -103.00 -95.00-150.00  136
 28  ω   -174.00-137.00   0.50    0.06    -- -103.00 -64.00 129.00   74
 29  ω   -139.00-102.00   0.50    0.06    -- -103.00 -64.00 129.00   74
 30  ω      5.00  37.00   0.50    0.05    --   42.67 -99.00 -90.00   64
 31  ω    -34.00  20.00   0.50    0.05    --   42.67 -38.00 120.00  108
 32  ω    -15.00  31.00   0.50    0.05    --   42.67 -57.00 -60.00   92
 33  ω    -30.00  41.00   0.50    0.05    --   42.67 -57.00  30.00  142
 34  ω    -30.00  12.00   0.50    0.05    --   42.67 -38.00-120.00   84
 35  ω     51.00  76.00   0.50    0.05    --   42.67 -99.00 -90.00   50
 36  ω    -24.00  21.00   0.50    0.05    --   42.67 -38.00  90.00   90
 37  ω    -93.00 -68.00   0.50    0.06    -- -103.00 102.00 -34.71   50
 38  ω   -129.00-103.00   0.50    0.06    -- -103.00 -15.00 -60.00   52
 39  ω    -69.00 -34.00   0.50    0.06    -- -103.00 125.00 -90.00   70
 40  ω    -66.00 -32.00   0.50    0.06    -- -103.00  77.00 -60.00   68
 41  ω    -96.00 -70.00   0.50    0.06    -- -103.00 125.00  30.00   52
 42  ω    -97.00 -72.00   0.50    0.06    -- -103.00 115.00-164.16   50
 43  ω    -92.00 -67.00   0.50    0.06    -- -103.00  98.00 168.73   50
 44  ω   -132.00 -95.00   0.50    0.06    -- -103.00 -15.00-120.00   74
 45  ω    -60.00 -32.00   0.50    0.06    -- -103.00 114.00 154.58   56
 46  ω    -93.00 -50.00   0.50    0.06    -- -103.00 102.00 128.62   86
 47  ω    -96.00 -70.00   0.50    0.06    -- -103.00 114.00 -76.88   52
 48  ω   -162.00-115.00   0.50    0.06    -- -103.00 -30.00-120.00   94
 49  ω    -61.00 -32.00   0.50    0.06    -- -103.00 116.00 102.52   58
 50  ω   -153.00-122.00   0.50    0.06    -- -103.00 -30.00 -30.00   62
 51  ω   -118.00 -93.00   0.50    0.06    -- -103.00 -30.00 -30.00   50
 52  ω    -61.00 -35.00   0.50    0.06    -- -103.00 102.00  23.09   52
 53  ω    -93.00 -66.00   0.50    0.06    -- -103.00 102.00  23.09   54
 54  ω    -97.00 -69.00   0.50    0.06    -- -103.00 114.00 154.58   56
 55  ω    -64.00 -32.00   0.50    0.06    -- -103.00 125.00  30.00   64
 56  ω     66.00  92.00   0.50    0.06    --  111.34 -95.00  90.00   52
 57  ω     54.00  91.00   0.50    0.06    --  111.34 -95.00-120.00   74
 58  ω     41.00  92.00   0.50    0.06    --  111.34 -95.00   0.00  102
 59  ω     42.00  92.00   0.50    0.06    --  111.34 -95.00-150.00  100
 60  ω     60.00  90.00   0.50    0.06    --  111.34 -95.00 -30.00   60
 61  ω     41.00  92.00   0.50    0.06    --  111.34 -95.00 120.00  102
 62  ω     55.00  81.00   0.50    0.06    --  111.34 -95.00  30.00   52
 63  ω     67.00  92.00   0.50    0.06    --  111.34 -95.00  60.00   50
 64  ω     51.00  92.00   0.50    0.06    --  111.34 -95.00 -90.00   82
 65  ω     66.00  91.00   0.50    0.06    --  111.34 -95.00 -60.00   50
 66  ω     66.00  93.00   0.50    0.06    --  111.34 -98.00  56.33   54
 67  ω    153.00 178.00   0.50    0.06    --  111.34 125.00   0.00   50
 68  ω    101.00 139.00   0.50    0.06    --  111.34  15.00-180.00   76
;
_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      -0.0353232000
_diffrn_orient_matrix_UB_12      0.0656322000
_diffrn_orient_matrix_UB_13      0.0696188000
_diffrn_orient_matrix_UB_21      -0.0186303000
_diffrn_orient_matrix_UB_22      -0.0950134000
_diffrn_orient_matrix_UB_23      0.0217212000
_diffrn_orient_matrix_UB_31      0.1157943000
_diffrn_orient_matrix_UB_32      0.0338350000
_diffrn_orient_matrix_UB_33      0.0651286000
_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                11379
_reflns_number_total             12106
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.033
_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)+(0.0304P)²+2.3675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C43(H43), C46(H46), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C36(H36),
  C37(H37), C39(H39), C40(H40), C52(H52), C53(H53), C54(H54), C55(H55),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C77(H77), C78(H78), C80(H80), C81(H81)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C74(H74A,H74B,H74C), C82(H82A,H82B,
 H82C)
;
_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
Cl15 Cl 0.95581(3) 0.18745(3) 0.65458(3) 0.03015(9) Uani 1 1 d . . . . .
S30 S 0.58454(3) 0.75584(3) 0.79972(2) 0.01702(8) Uani 1 1 d . . . . .
O8 O 0.68482(8) 0.33578(7) 0.61125(6) 0.0154(2) Uani 1 1 d . . . . .
O31 O 0.57941(9) 0.86017(9) 0.80730(7) 0.0248(2) Uani 1 1 d . . . . .
O32 O 0.52049(8) 0.66978(8) 0.72190(6) 0.0199(2) Uani 1 1 d . . . . .
O34 O 0.84888(8) 0.67373(8) 0.84675(7) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.77343(9) 0.28868(9) 0.64144(7) 0.0150(2) Uani 1 1 d . . . . .
N29 N 0.71258(10) 0.75205(9) 0.82203(8) 0.0182(2) Uani 1 1 d . . . . .
C2 C 0.79196(11) 0.31519(11) 0.73466(9) 0.0150(3) Uani 1 1 d . . . . .
H2 H 0.869012 0.324591 0.768837 0.018 Uiso 1 1 calc R U . . .
C3 C 0.76146(11) 0.41887(11) 0.75589(9) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.73645(11) 0.48307(11) 0.81719(9) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.67759(11) 0.55730(11) 0.78462(9) 0.0147(3) Uani 1 1 d . . . . .
H5 H 0.614528 0.564475 0.800270 0.018 Uiso 1 1 calc R U . . .
C6 C 0.64168(11) 0.50256(11) 0.68622(9) 0.0157(3) Uani 1 1 d . . . . .
H6A H 0.569612 0.456519 0.659404 0.019 Uiso 1 1 calc R U . . .
H6B H 0.642287 0.554427 0.660785 0.019 Uiso 1 1 calc R U . . .
C7 C 0.72509(11) 0.43964(11) 0.67697(9) 0.0147(3) Uani 1 1 d . . . . .
H7 H 0.785174 0.479349 0.672177 0.018 Uiso 1 1 calc R U . . .
C9 C 0.74404(12) 0.18016(11) 0.58770(9) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.82377(12) 0.12415(12) 0.58873(10) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.80011(14) 0.01821(13) 0.53796(11) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.855034 -0.019007 0.540533 0.031 Uiso 1 1 calc R U . . .
C12 C 0.69595(14) -0.03280(12) 0.48359(10) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.679142 -0.105062 0.448270 0.031 Uiso 1 1 calc R U . . .
C13 C 0.61635(13) 0.02211(12) 0.48098(10) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.545042 -0.012612 0.443142 0.027 Uiso 1 1 calc R U . . .
C14 C 0.63987(12) 0.12716(12) 0.53305(9) 0.0183(3) Uani 1 1 d . . . . .
H14 H 0.584271 0.163418 0.531441 0.022 Uiso 1 1 calc R U . . .
C16 C 0.72510(11) 0.23404(11) 0.74604(8) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.77119(12) 0.15858(11) 0.76925(9) 0.0174(3) Uani 1 1 d . . . . .
H17 H 0.844729 0.161780 0.781641 0.021 Uiso 1 1 calc R U . . .
C18 C 0.71001(13) 0.07883(12) 0.77431(9) 0.0205(3) Uani 1 1 d . . . . .
H18 H 0.742312 0.028667 0.791492 0.025 Uiso 1 1 calc R U . . .
C19 C 0.60204(13) 0.07184(12) 0.75447(9) 0.0204(3) Uani 1 1 d . . . . .
H19 H 0.560215 0.016530 0.757191 0.024 Uiso 1 1 calc R U . . .
C20 C 0.55553(12) 0.14621(12) 0.73061(9) 0.0193(3) Uani 1 1 d . . . . .
H20 H 0.481570 0.141622 0.716789 0.023 Uiso 1 1 calc R U . . .
C21 C 0.61653(12) 0.22714(11) 0.72687(9) 0.0179(3) Uani 1 1 d . . . . .
H21 H 0.584288 0.278222 0.711161 0.021 Uiso 1 1 calc R U . . .
C22 C 0.75880(12) 0.48798(11) 0.90332(9) 0.0168(3) Uani 1 1 d . . . . .
C23 C 0.83908(13) 0.44420(13) 0.94083(10) 0.0241(3) Uani 1 1 d . . . . .
H23 H 0.878129 0.409434 0.909749 0.029 Uiso 1 1 calc R U . . .
C24 C 0.86239(14) 0.45090(13) 1.02284(10) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.916793 0.420292 1.047138 0.034 Uiso 1 1 calc R U . . .
C25 C 0.80680(14) 0.50202(13) 1.06966(10) 0.0276(3) Uani 1 1 d . . . . .
H25 H 0.823117 0.506809 1.125870 0.033 Uiso 1 1 calc R U . . .
C26 C 0.72745(14) 0.54583(13) 1.03348(10) 0.0263(3) Uani 1 1 d . . . . .
H26 H 0.689129 0.581027 1.065089 0.032 Uiso 1 1 calc R U . . .
C27 C 0.70332(12) 0.53873(12) 0.95109(10) 0.0205(3) Uani 1 1 d . . . . .
H27 H 0.648285 0.568843 0.926962 0.025 Uiso 1 1 calc R U . . .
C28 C 0.75318(11) 0.66344(11) 0.82054(9) 0.0155(3) Uani 1 1 d . . . . .
C33 C 0.79203(13) 0.85005(12) 0.85459(11) 0.0250(3) Uani 1 1 d . . . . .
H33A H 0.755668 0.905674 0.848312 0.037 Uiso 1 1 calc R U . . .
H33B H 0.837650 0.840255 0.822401 0.037 Uiso 1 1 calc R U . . .
H33C H 0.835605 0.869394 0.914703 0.037 Uiso 1 1 calc R U . . .
C35 C 0.55700(12) 0.73667(11) 0.88200(9) 0.0180(3) Uani 1 1 d . . . . .
C36 C 0.46003(12) 0.67303(12) 0.86146(10) 0.0214(3) Uani 1 1 d . . . . .
H36 H 0.411175 0.638155 0.804089 0.026 Uiso 1 1 calc R U . . .
C37 C 0.43605(14) 0.66149(13) 0.92662(11) 0.0259(3) Uani 1 1 d . . . . .
H37 H 0.369994 0.618250 0.913236 0.031 Uiso 1 1 calc R U . . .
C38 C 0.50678(14) 0.71195(13) 1.01103(10) 0.0255(3) Uani 1 1 d . . . . .
C39 C 0.60365(14) 0.77542(12) 1.02967(10) 0.0250(3) Uani 1 1 d . . . . .
H39 H 0.652795 0.810041 1.086970 0.030 Uiso 1 1 calc R U . . .
C40 C 0.62905(13) 0.78859(12) 0.96597(10) 0.0227(3) Uani 1 1 d . . . . .
H40 H 0.694725 0.832440 0.979324 0.027 Uiso 1 1 calc R U . . .
C41 C 0.48088(17) 0.69815(16) 1.08127(12) 0.0360(4) Uani 1 1 d . . . . .
H41A H 0.506500 0.638617 1.090785 0.054 Uiso 1 1 calc R U . . .
H41B H 0.403728 0.685283 1.065214 0.054 Uiso 1 1 calc R U . . .
H41C H 0.515561 0.761572 1.133466 0.054 Uiso 1 1 calc R U . . .
Cl56 Cl 0.90679(3) 0.77035(3) 0.66534(2) 0.02616(9) Uani 1 1 d . . . . .
S71 S 0.72509(3) 0.02173(3) 0.27860(2) 0.01873(8) Uani 1 1 d . . . . .
O49 O 0.68406(8) 0.46580(7) 0.50270(6) 0.0156(2) Uani 1 1 d . . . . .
O72 O 0.74030(10) -0.08152(8) 0.26600(7) 0.0283(3) Uani 1 1 d . . . . .
O73 O 0.63712(8) 0.05224(8) 0.29798(7) 0.0230(2) Uani 1 1 d . . . . .
O75 O 0.92948(9) 0.25901(9) 0.46067(7) 0.0248(2) Uani 1 1 d . . . . .
N42 N 0.76229(9) 0.56606(9) 0.54360(7) 0.0152(2) Uani 1 1 d . . . . .
N70 N 0.83727(10) 0.10281(9) 0.35669(8) 0.0183(2) Uani 1 1 d . . . . .
C43 C 0.81799(11) 0.56198(11) 0.48288(9) 0.0142(3) Uani 1 1 d . . . . .
H43 H 0.894439 0.599196 0.516268 0.017 Uiso 1 1 calc R U . . .
C44 C 0.80955(10) 0.44635(11) 0.44516(9) 0.0140(3) Uani 1 1 d . . . . .
C45 C 0.82084(11) 0.37700(11) 0.37852(9) 0.0140(3) Uani 1 1 d . . . . .
C46 C 0.76706(11) 0.26691(11) 0.36244(9) 0.0141(3) Uani 1 1 d . . . . .
H46 H 0.723513 0.225487 0.300649 0.017 Uiso 1 1 calc R U . . .
C47 C 0.69504(11) 0.28820(11) 0.41431(9) 0.0150(3) Uani 1 1 d . . . . .
H47A H 0.622355 0.287788 0.378518 0.018 Uiso 1 1 calc R U . . .
H47B H 0.690776 0.235670 0.438645 0.018 Uiso 1 1 calc R U . . .
C48 C 0.75193(11) 0.39624(11) 0.48368(9) 0.0143(3) Uani 1 1 d . . . . .
H48 H 0.802232 0.392090 0.536196 0.017 Uiso 1 1 calc R U . . .
C50 C 0.70863(11) 0.64795(11) 0.56081(9) 0.0157(3) Uani 1 1 d . . . . .
C51 C 0.76874(12) 0.74878(12) 0.61609(9) 0.0194(3) Uani 1 1 d . . . . .
C52 C 0.72131(13) 0.83242(12) 0.63451(10) 0.0238(3) Uani 1 1 d . . . . .
H52 H 0.763853 0.900915 0.670303 0.029 Uiso 1 1 calc R U . . .
C53 C 0.61133(13) 0.81579(12) 0.60044(10) 0.0241(3) Uani 1 1 d . . . . .
H53 H 0.578123 0.872659 0.613361 0.029 Uiso 1 1 calc R U . . .
C54 C 0.55019(12) 0.71556(12) 0.54739(10) 0.0214(3) Uani 1 1 d . . . . .
H54 H 0.474844 0.703688 0.524842 0.026 Uiso 1 1 calc R U . . .
C55 C 0.59832(12) 0.63264(12) 0.52706(9) 0.0180(3) Uani 1 1 d . . . . .
H55 H 0.555625 0.564624 0.489717 0.022 Uiso 1 1 calc R U . . .
C57 C 0.76732(11) 0.60643(11) 0.41790(9) 0.0146(3) Uani 1 1 d . . . . .
C58 C 0.82204(12) 0.69743(11) 0.42159(10) 0.0188(3) Uani 1 1 d . . . . .
H58 H 0.890872 0.731335 0.464784 0.023 Uiso 1 1 calc R U . . .
C59 C 0.77696(13) 0.73926(12) 0.36264(10) 0.0226(3) Uani 1 1 d . . . . .
H59 H 0.815540 0.800813 0.365312 0.027 Uiso 1 1 calc R U . . .
C60 C 0.67627(13) 0.69155(13) 0.30024(10) 0.0229(3) Uani 1 1 d . . . . .
H60 H 0.645359 0.720312 0.260191 0.027 Uiso 1 1 calc R U . . .
C61 C 0.62045(12) 0.60109(12) 0.29645(10) 0.0219(3) Uani 1 1 d . . . . .
H61 H 0.551043 0.568309 0.253845 0.026 Uiso 1 1 calc R U . . .
C62 C 0.66564(12) 0.55836(12) 0.35464(9) 0.0182(3) Uani 1 1 d . . . . .
H62 H 0.627223 0.496297 0.351355 0.022 Uiso 1 1 calc R U . . .
C63 C 0.87545(11) 0.39680(11) 0.32646(9) 0.0149(3) Uani 1 1 d . . . . .
C64 C 0.85914(12) 0.32181(12) 0.24671(9) 0.0198(3) Uani 1 1 d . . . . .
H64 H 0.810409 0.256670 0.224599 0.024 Uiso 1 1 calc R U . . .
C65 C 0.91321(13) 0.34119(13) 0.19935(10) 0.0228(3) Uani 1 1 d . . . . .
H65 H 0.902084 0.288921 0.145673 0.027 Uiso 1 1 calc R U . . .
C66 C 0.98335(12) 0.43648(12) 0.23002(10) 0.0204(3) Uani 1 1 d . . . . .
H66 H 1.020444 0.449547 0.197631 0.024 Uiso 1 1 calc R U . . .
C67 C 0.99898(11) 0.51276(12) 0.30854(10) 0.0188(3) Uani 1 1 d . . . . .
H67 H 1.045277 0.578924 0.329086 0.023 Uiso 1 1 calc R U . . .
C68 C 0.94719(11) 0.49256(11) 0.35699(9) 0.0171(3) Uani 1 1 d . . . . .
H68 H 0.960483 0.544200 0.411476 0.021 Uiso 1 1 calc R U . . .
C69 C 0.85037(11) 0.21129(11) 0.39736(9) 0.0155(3) Uani 1 1 d . . . . .
C74 C 0.92671(13) 0.05878(13) 0.39294(11) 0.0252(3) Uani 1 1 d . . . . .
H74A H 0.934638 0.067702 0.450487 0.038 Uiso 1 1 calc R U . . .
H74B H 0.992432 0.095238 0.394968 0.038 Uiso 1 1 calc R U . . .
H74C H 0.912270 -0.015751 0.357350 0.038 Uiso 1 1 calc R U . . .
C76 C 0.71970(12) 0.04407(11) 0.18801(9) 0.0181(3) Uani 1 1 d . . . . .
C77 C 0.62870(12) 0.06878(11) 0.14302(10) 0.0199(3) Uani 1 1 d . . . . .
H77 H 0.570481 0.072320 0.160230 0.024 Uiso 1 1 calc R U . . .
C78 C 0.62449(13) 0.08813(12) 0.07268(10) 0.0221(3) Uani 1 1 d . . . . .
H78 H 0.562476 0.104641 0.041404 0.026 Uiso 1 1 calc R U . . .
C79 C 0.70926(13) 0.08384(12) 0.04696(10) 0.0230(3) Uani 1 1 d . . . . .
C80 C 0.79872(13) 0.05622(12) 0.09220(10) 0.0242(3) Uani 1 1 d . . . . .
H80 H 0.856443 0.051217 0.074430 0.029 Uiso 1 1 calc R U . . .
C81 C 0.80435(12) 0.03612(12) 0.16238(10) 0.0222(3) Uani 1 1 d . . . . .
H81 H 0.865212 0.017158 0.192593 0.027 Uiso 1 1 calc R U . . .
C82 C 0.70457(16) 0.11061(15) -0.02700(11) 0.0340(4) Uani 1 1 d . . . . .
H82A H 0.711940 0.186086 -0.010348 0.051 Uiso 1 1 calc R U . . .
H82B H 0.636205 0.073579 -0.074577 0.051 Uiso 1 1 calc R U . . .
H82C H 0.762514 0.089615 -0.044234 0.051 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
Cl15 C10 1.7424(16) . ?
S30 O31 1.4311(11) . ?
S30 O32 1.4273(11) . ?
S30 N29 1.6742(13) . ?
S30 C35 1.7641(15) . ?
O8 N1 1.4687(15) . ?
O8 C7 1.4389(16) . ?
O34 C28 1.2126(18) . ?
N1 C2 1.5337(17) . ?
N1 C9 1.4262(18) . ?
N29 C28 1.4000(18) . ?
N29 C33 1.4734(19) . ?
C2 H2 1.0000 . ?
C2 C3 1.5035(19) . ?
C2 C16 1.5137(19) . ?
C3 C4 1.338(2) . ?
C3 C7 1.4974(19) . ?
C4 C5 1.5295(19) . ?
C4 C22 1.4722(19) . ?
C5 H5 1.0000 . ?
C5 C6 1.5628(19) . ?
C5 C28 1.5239(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5213(19) . ?
C7 H7 1.0000 . ?
C9 C10 1.399(2) . ?
C9 C14 1.391(2) . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.394(2) . ?
C16 C21 1.397(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(2) . ?
C22 C27 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C27 H27 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.391(2) . ?
C35 C40 1.394(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(2) . ?
C38 C39 1.399(2) . ?
C38 C41 1.507(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl56 C51 1.7480(15) . ?
S71 O72 1.4301(11) . ?
S71 O73 1.4258(12) . ?
S71 N70 1.6720(13) . ?
S71 C76 1.7658(15) . ?
O49 N42 1.4700(15) . ?
O49 C48 1.4406(16) . ?
O75 C69 1.2076(18) . ?
N42 C43 1.5315(17) . ?
N42 C50 1.4171(18) . ?
N70 C69 1.4061(18) . ?
N70 C74 1.4807(18) . ?
C43 H43 1.0000 . ?
C43 C44 1.5020(19) . ?
C43 C57 1.5205(19) . ?
C44 C45 1.334(2) . ?
C44 C48 1.4940(19) . ?
C45 C46 1.5358(18) . ?
C45 C63 1.4713(19) . ?
C46 H46 1.0000 . ?
C46 C47 1.5626(18) . ?
C46 C69 1.5261(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5201(19) . ?
C48 H48 1.0000 . ?
C50 C51 1.396(2) . ?
C50 C55 1.393(2) . ?
C51 C52 1.384(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(2) . ?
C55 H55 0.9500 . ?
C57 C58 1.392(2) . ?
C57 C62 1.397(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(2) . ?
C63 C68 1.403(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(2) . ?
C68 H68 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 C77 1.391(2) . ?
C76 C81 1.389(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(2) . ?
C79 C80 1.400(2) . ?
C79 C82 1.505(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(2) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
O31 S30 N29 105.53(6) . . ?
O31 S30 C35 108.70(7) . . ?
O32 S30 O31 119.66(7) . . ?
O32 S30 N29 109.02(6) . . ?
O32 S30 C35 107.98(7) . . ?
N29 S30 C35 105.03(7) . . ?
C7 O8 N1 99.38(9) . . ?
O8 N1 C2 104.26(10) . . ?
C9 N1 O8 108.09(10) . . ?
C9 N1 C2 115.81(11) . . ?
C28 N29 S30 124.78(10) . . ?
C28 N29 C33 115.81(12) . . ?
C33 N29 S30 119.07(10) . . ?
N1 C2 H2 110.1 . . ?
C3 C2 N1 99.29(10) . . ?
C3 C2 H2 110.1 . . ?
C3 C2 C16 113.86(12) . . ?
C16 C2 N1 112.85(11) . . ?
C16 C2 H2 110.1 . . ?
C4 C3 C2 137.22(13) . . ?
C4 C3 C7 112.68(12) . . ?
C7 C3 C2 108.03(11) . . ?
C3 C4 C5 108.75(12) . . ?
C3 C4 C22 129.06(13) . . ?
C22 C4 C5 122.19(12) . . ?
C4 C5 H5 110.7 . . ?
C4 C5 C6 103.62(11) . . ?
C6 C5 H5 110.7 . . ?
C28 C5 C4 109.74(11) . . ?
C28 C5 H5 110.7 . . ?
C28 C5 C6 111.29(11) . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 C5 102.66(11) . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
O8 C7 C3 102.23(11) . . ?
O8 C7 C6 115.23(11) . . ?
O8 C7 H7 111.6 . . ?
C3 C7 C6 103.98(11) . . ?
C3 C7 H7 111.6 . . ?
C6 C7 H7 111.6 . . ?
C10 C9 N1 118.64(13) . . ?
C14 C9 N1 123.28(13) . . ?
C14 C9 C10 118.07(13) . . ?
C9 C10 Cl15 119.87(12) . . ?
C11 C10 Cl15 118.80(12) . . ?
C11 C10 C9 121.33(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.59(15) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.67(15) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.58(15) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.72(14) . . ?
C13 C14 H14 119.6 . . ?
C17 C16 C2 118.92(13) . . ?
C17 C16 C21 119.03(13) . . ?
C21 C16 C2 121.81(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.24(14) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.47(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.55(14) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.29(14) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.41(14) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C4 120.59(14) . . ?
C27 C22 C4 121.48(13) . . ?
C27 C22 C23 117.90(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.88(15) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.53(15) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.22(15) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.47(15) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.00(14) . . ?
C26 C27 H27 119.5 . . ?
O34 C28 N29 118.17(13) . . ?
O34 C28 C5 121.81(13) . . ?
N29 C28 C5 120.00(12) . . ?
N29 C33 H33A 109.5 . . ?
N29 C33 H33B 109.5 . . ?
N29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C35 S30 118.52(11) . . ?
C36 C35 C40 121.15(14) . . ?
C40 C35 S30 120.26(12) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.67(14) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.41(15) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.58(15) . . ?
C37 C38 C41 121.16(16) . . ?
C39 C38 C41 120.25(16) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.07(15) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.11(15) . . ?
C39 C40 H40 120.4 . . ?
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 . . ?
O72 S71 N70 105.95(7) . . ?
O72 S71 C76 108.45(7) . . ?
O73 S71 O72 119.87(7) . . ?
O73 S71 N70 108.62(6) . . ?
O73 S71 C76 108.03(7) . . ?
N70 S71 C76 104.97(7) . . ?
C48 O49 N42 99.25(9) . . ?
O49 N42 C43 105.14(10) . . ?
C50 N42 O49 108.56(10) . . ?
C50 N42 C43 116.27(11) . . ?
C69 N70 S71 124.51(10) . . ?
C69 N70 C74 116.01(12) . . ?
C74 N70 S71 119.17(10) . . ?
N42 C43 H43 109.6 . . ?
C44 C43 N42 99.23(10) . . ?
C44 C43 H43 109.6 . . ?
C44 C43 C57 114.00(11) . . ?
C57 C43 N42 114.48(11) . . ?
C57 C43 H43 109.6 . . ?
C45 C44 C43 137.60(13) . . ?
C45 C44 C48 112.67(12) . . ?
C48 C44 C43 108.25(11) . . ?
C44 C45 C46 109.00(12) . . ?
C44 C45 C63 128.10(13) . . ?
C63 C45 C46 122.90(12) . . ?
C45 C46 H46 111.0 . . ?
C45 C46 C47 103.30(11) . . ?
C47 C46 H46 111.0 . . ?
C69 C46 C45 110.17(11) . . ?
C69 C46 H46 111.0 . . ?
C69 C46 C47 109.97(11) . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 C46 102.92(11) . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
O49 C48 C44 102.40(10) . . ?
O49 C48 C47 115.41(11) . . ?
O49 C48 H48 111.5 . . ?
C44 C48 C47 104.04(11) . . ?
C44 C48 H48 111.5 . . ?
C47 C48 H48 111.5 . . ?
C51 C50 N42 118.63(13) . . ?
C55 C50 N42 123.31(13) . . ?
C55 C50 C51 118.03(13) . . ?
C50 C51 Cl56 119.69(11) . . ?
C52 C51 Cl56 118.82(12) . . ?
C52 C51 C50 121.48(14) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.70(15) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.56(14) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.44(14) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.72(14) . . ?
C54 C55 H55 119.6 . . ?
C58 C57 C43 119.87(13) . . ?
C58 C57 C62 118.89(13) . . ?
C62 C57 C43 121.23(13) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.69(14) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.23(14) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.56(14) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.42(14) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.20(14) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C45 121.80(13) . . ?
C64 C63 C68 118.16(13) . . ?
C68 C63 C45 120.03(13) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.91(14) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.33(14) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.52(14) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.24(14) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.79(13) . . ?
C67 C68 H68 119.6 . . ?
O75 C69 N70 118.00(13) . . ?
O75 C69 C46 121.07(13) . . ?
N70 C69 C46 120.93(12) . . ?
N70 C74 H74A 109.5 . . ?
N70 C74 H74B 109.5 . . ?
N70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C76 S71 118.44(12) . . ?
C81 C76 S71 120.35(12) . . ?
C81 C76 C77 121.21(14) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 118.82(14) . . ?
C78 C77 H77 120.6 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.28(14) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C80 118.61(15) . . ?
C78 C79 C82 120.03(15) . . ?
C80 C79 C82 121.35(16) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.02(15) . . ?
C81 C80 H80 119.5 . . ?
C76 C81 H81 120.5 . . ?
C80 C81 C76 119.01(14) . . ?
C80 C81 H81 120.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
Cl15 C10 C11 C12 -178.33(13) . . . . ?
S30 N29 C28 O34 -172.21(11) . . . . ?
S30 N29 C28 C5 9.28(19) . . . . ?
S30 C35 C36 C37 -177.16(12) . . . . ?
S30 C35 C40 C39 177.46(12) . . . . ?
O8 N1 C2 C3 -32.20(12) . . . . ?
O8 N1 C2 C16 88.71(12) . . . . ?
O8 N1 C9 C10 163.16(12) . . . . ?
O8 N1 C9 C14 -15.81(18) . . . . ?
O31 S30 N29 C28 -178.74(12) . . . . ?
O31 S30 N29 C33 8.22(13) . . . . ?
O31 S30 C35 C36 107.99(13) . . . . ?
O31 S30 C35 C40 -68.89(14) . . . . ?
O32 S30 N29 C28 -49.01(13) . . . . ?
O32 S30 N29 C33 137.94(12) . . . . ?
O32 S30 C35 C36 -23.24(14) . . . . ?
O32 S30 C35 C40 159.87(12) . . . . ?
N1 O8 C7 C3 -47.49(12) . . . . ?
N1 O8 C7 C6 -159.54(11) . . . . ?
N1 C2 C3 C4 164.15(16) . . . . ?
N1 C2 C3 C7 2.59(13) . . . . ?
N1 C2 C16 C17 98.76(14) . . . . ?
N1 C2 C16 C21 -75.59(16) . . . . ?
N1 C9 C10 Cl15 -0.21(19) . . . . ?
N1 C9 C10 C11 179.85(14) . . . . ?
N1 C9 C14 C13 178.62(13) . . . . ?
N29 S30 C35 C36 -139.46(12) . . . . ?
N29 S30 C35 C40 43.65(14) . . . . ?
C2 N1 C9 C10 -80.36(16) . . . . ?
C2 N1 C9 C14 100.67(16) . . . . ?
C2 C3 C4 C5 -160.84(15) . . . . ?
C2 C3 C4 C22 19.5(3) . . . . ?
C2 C3 C7 O8 28.20(14) . . . . ?
C2 C3 C7 C6 148.42(11) . . . . ?
C2 C16 C17 C18 -175.44(13) . . . . ?
C2 C16 C21 C20 174.13(13) . . . . ?
C3 C2 C16 C17 -149.04(13) . . . . ?
C3 C2 C16 C21 36.61(18) . . . . ?
C3 C4 C5 C6 17.38(15) . . . . ?
C3 C4 C5 C28 -101.55(13) . . . . ?
C3 C4 C22 C23 19.8(2) . . . . ?
C3 C4 C22 C27 -162.09(15) . . . . ?
C4 C3 C7 O8 -138.34(12) . . . . ?
C4 C3 C7 C6 -18.12(15) . . . . ?
C4 C5 C6 C7 -27.16(13) . . . . ?
C4 C5 C28 O34 21.25(18) . . . . ?
C4 C5 C28 N29 -160.30(12) . . . . ?
C4 C22 C23 C24 178.33(15) . . . . ?
C4 C22 C27 C26 -177.89(14) . . . . ?
C5 C4 C22 C23 -159.78(14) . . . . ?
C5 C4 C22 C27 18.3(2) . . . . ?
C5 C6 C7 O8 138.15(11) . . . . ?
C5 C6 C7 C3 27.13(13) . . . . ?
C6 C5 C28 O34 -92.85(16) . . . . ?
C6 C5 C28 N29 85.60(15) . . . . ?
C7 O8 N1 C2 50.94(11) . . . . ?
C7 O8 N1 C9 174.69(10) . . . . ?
C7 C3 C4 C5 0.14(16) . . . . ?
C7 C3 C4 C22 -179.51(13) . . . . ?
C9 N1 C2 C3 -150.81(12) . . . . ?
C9 N1 C2 C16 -29.90(16) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C9 1.3(2) . . . . ?
C14 C9 C10 Cl15 178.81(11) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C16 C2 C3 C4 44.0(2) . . . . ?
C16 C2 C3 C7 -117.59(13) . . . . ?
C16 C17 C18 C19 1.5(2) . . . . ?
C17 C16 C21 C20 -0.2(2) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C16 0.8(2) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
C22 C4 C5 C6 -162.94(12) . . . . ?
C22 C4 C5 C28 78.12(16) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C22 C27 C26 0.2(2) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 C22 C23 C24 0.2(2) . . . . ?
C28 C5 C6 C7 90.71(13) . . . . ?
C33 N29 C28 O34 1.0(2) . . . . ?
C33 N29 C28 C5 -177.47(13) . . . . ?
C35 S30 N29 C28 66.49(13) . . . . ?
C35 S30 N29 C33 -106.55(12) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C36 C35 C40 C39 0.7(2) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C36 C37 C38 C41 -179.28(16) . . . . ?
C37 C38 C39 C40 0.3(2) . . . . ?
C38 C39 C40 C35 -0.7(2) . . . . ?
C40 C35 C36 C37 -0.3(2) . . . . ?
C41 C38 C39 C40 179.66(16) . . . . ?
Cl56 C51 C52 C53 -175.78(12) . . . . ?
S71 N70 C69 O75 169.47(11) . . . . ?
S71 N70 C69 C46 -10.54(19) . . . . ?
S71 C76 C77 C78 178.95(11) . . . . ?
S71 C76 C81 C80 -178.65(12) . . . . ?
O49 N42 C43 C44 -30.39(12) . . . . ?
O49 N42 C43 C57 91.39(12) . . . . ?
O49 N42 C50 C51 165.78(12) . . . . ?
O49 N42 C50 C55 -12.46(18) . . . . ?
O72 S71 N70 C69 -170.42(12) . . . . ?
O72 S71 N70 C74 2.95(14) . . . . ?
O72 S71 C76 C77 121.12(12) . . . . ?
O72 S71 C76 C81 -58.36(14) . . . . ?
O73 S71 N70 C69 -40.42(14) . . . . ?
O73 S71 N70 C74 132.95(12) . . . . ?
O73 S71 C76 C77 -10.24(13) . . . . ?
O73 S71 C76 C81 170.29(12) . . . . ?
N42 O49 C48 C44 -47.04(11) . . . . ?
N42 O49 C48 C47 -159.34(11) . . . . ?
N42 C43 C44 C45 165.21(16) . . . . ?
N42 C43 C44 C48 0.82(13) . . . . ?
N42 C43 C57 C58 113.07(14) . . . . ?
N42 C43 C57 C62 -66.11(17) . . . . ?
N42 C50 C51 Cl56 -2.45(19) . . . . ?
N42 C50 C51 C52 178.99(14) . . . . ?
N42 C50 C55 C54 178.86(13) . . . . ?
N70 S71 C76 C77 -125.99(12) . . . . ?
N70 S71 C76 C81 54.53(13) . . . . ?
C43 N42 C50 C51 -75.99(16) . . . . ?
C43 N42 C50 C55 105.76(15) . . . . ?
C43 C44 C45 C46 -162.51(15) . . . . ?
C43 C44 C45 C63 18.0(3) . . . . ?
C43 C44 C48 O49 29.27(13) . . . . ?
C43 C44 C48 C47 149.80(11) . . . . ?
C43 C57 C58 C59 179.97(13) . . . . ?
C43 C57 C62 C61 179.31(13) . . . . ?
C44 C43 C57 C58 -133.63(14) . . . . ?
C44 C43 C57 C62 47.18(18) . . . . ?
C44 C45 C46 C47 16.08(14) . . . . ?
C44 C45 C46 C69 -101.36(13) . . . . ?
C44 C45 C63 C64 -163.63(14) . . . . ?
C44 C45 C63 C68 17.2(2) . . . . ?
C45 C44 C48 O49 -139.39(12) . . . . ?
C45 C44 C48 C47 -18.87(15) . . . . ?
C45 C46 C47 C48 -26.32(13) . . . . ?
C45 C46 C69 O75 33.95(18) . . . . ?
C45 C46 C69 N70 -146.05(13) . . . . ?
C45 C63 C64 C65 -178.60(14) . . . . ?
C45 C63 C68 C67 -179.67(13) . . . . ?
C46 C45 C63 C64 16.9(2) . . . . ?
C46 C45 C63 C68 -162.24(13) . . . . ?
C46 C47 C48 O49 138.46(11) . . . . ?
C46 C47 C48 C44 27.12(13) . . . . ?
C47 C46 C69 O75 -79.27(16) . . . . ?
C47 C46 C69 N70 100.73(15) . . . . ?
C48 O49 N42 C43 49.50(11) . . . . ?
C48 O49 N42 C50 174.57(10) . . . . ?
C48 C44 C45 C46 1.41(16) . . . . ?
C48 C44 C45 C63 -178.10(13) . . . . ?
C50 N42 C43 C44 -150.48(11) . . . . ?
C50 N42 C43 C57 -28.70(16) . . . . ?
C50 C51 C52 C53 2.8(2) . . . . ?
C51 C50 C55 C54 0.6(2) . . . . ?
C51 C52 C53 C54 -0.8(2) . . . . ?
C52 C53 C54 C55 -1.2(2) . . . . ?
C53 C54 C55 C50 1.3(2) . . . . ?
C55 C50 C51 Cl56 175.89(11) . . . . ?
C55 C50 C51 C52 -2.7(2) . . . . ?
C57 C43 C44 C45 43.1(2) . . . . ?
C57 C43 C44 C48 -121.31(12) . . . . ?
C57 C58 C59 C60 0.9(2) . . . . ?
C58 C57 C62 C61 0.1(2) . . . . ?
C58 C59 C60 C61 -0.3(2) . . . . ?
C59 C60 C61 C62 -0.4(2) . . . . ?
C60 C61 C62 C57 0.5(2) . . . . ?
C62 C57 C58 C59 -0.8(2) . . . . ?
C63 C45 C46 C47 -164.38(12) . . . . ?
C63 C45 C46 C69 78.18(16) . . . . ?
C63 C64 C65 C66 -1.1(2) . . . . ?
C64 C63 C68 C67 1.1(2) . . . . ?
C64 C65 C66 C67 -0.2(2) . . . . ?
C65 C66 C67 C68 1.9(2) . . . . ?
C66 C67 C68 C63 -2.4(2) . . . . ?
C68 C63 C64 C65 0.6(2) . . . . ?
C69 C46 C47 C48 91.25(13) . . . . ?
C74 N70 C69 O75 -4.1(2) . . . . ?
C74 N70 C69 C46 175.90(13) . . . . ?
C76 S71 N70 C69 74.93(13) . . . . ?
C76 S71 N70 C74 -111.70(12) . . . . ?
C76 C77 C78 C79 -0.4(2) . . . . ?
C77 C76 C81 C80 1.9(2) . . . . ?
C77 C78 C79 C80 1.9(2) . . . . ?
C77 C78 C79 C82 -176.87(15) . . . . ?
C78 C79 C80 C81 -1.6(2) . . . . ?
C79 C80 C81 C76 -0.3(2) . . . . ?
C81 C76 C77 C78 -1.6(2) . . . . ?
C82 C79 C80 C81 177.17(15) . . . . ?

_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 0.000 296.1 86.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.861
