# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ea_2
_database_code_depnum_ccdc_archive 'CCDC 2104435'
loop_
_audit_author_name
_audit_author_address
'Wei-Peng Chen'
;FIST
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N O5 S'
_chemical_formula_sum            'C30 H29 N O5 S'
_chemical_formula_weight         515.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.2628(8)
_cell_length_b                   14.1029(13)
_cell_length_c                   21.1489(16)
_cell_angle_alpha                99.246(7)
_cell_angle_beta                 100.027(7)
_cell_angle_gamma                102.719(8)
_cell_volume                     2596.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.2010
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17164
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.511
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  34.00   1.00    2.00    --  -39.98  38.00 -30.00   27
  2  ω    -34.00  59.00   1.00    2.00    --   39.98 -38.00 150.00   93
  3  ω     42.00  88.00   1.00    2.00    --   39.98-125.00 150.00   46
  4  ω     63.00 121.00   1.00    4.00    --  108.83 -45.00  60.00   58
  5  ω     83.00 109.00   1.00    4.00    --  108.83 -94.00   0.00   26
  6  ω     57.00 108.00   1.00    4.00    --  108.83 -94.00 -60.00   51
  7  ω     68.00 117.00   1.00    4.00    --  108.83-125.00-120.00   49
  8  ω     56.00  95.00   1.00    2.00    --   39.98-125.00 -90.00   39
  9  ω     41.00 127.00   1.00    4.00    --  108.83 -30.00   0.00   86
 10  ω     90.00 173.00   1.00    4.00    --  108.83  45.00  30.00   83
 11  ω    109.00 160.00   1.00    4.00    --  108.83 125.00 -90.00   51
 12  ω     38.00 122.00   1.00    4.00    --  108.83 -61.00 -60.00   84
 13  ω     47.00 109.00   1.00    4.00    --  108.83 -94.00  90.00   62
 14  ω     36.00  66.00   1.00    4.00    --  108.83-125.00-120.00   30
 15  ω     39.00 136.00   1.00    4.00    --  108.83 -61.00-180.00   97
 16  ω     27.00 159.00   1.00    4.00    --  108.83 -15.00-150.00  132
 17  ω    -67.00  33.00   1.00    2.00    --  -39.98  57.00  90.00  100
 18  ω    -63.00 -36.00   1.00    2.00    --  -39.98  38.00 -30.00   27
 19  ω   -107.00 -16.00   1.00    2.00    --  -39.98 -57.00 -60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1153792000
_diffrn_orient_matrix_UB_12      0.1009347000
_diffrn_orient_matrix_UB_13      0.0093849000
_diffrn_orient_matrix_UB_21      -0.0153750000
_diffrn_orient_matrix_UB_22      -0.0147097000
_diffrn_orient_matrix_UB_23      -0.0748685000
_diffrn_orient_matrix_UB_31      -0.1302539000
_diffrn_orient_matrix_UB_32      0.0519513000
_diffrn_orient_matrix_UB_33      -0.0049136000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6764
_reflns_number_total             10161
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.079
_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)+(0.0464P)²+4.5190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim C30: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Rigid body (RIGU) restrains
 O7, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C46(H46A,H46B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59),
  C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C60(H60A,H60B,H60C), C27(H27A,H27B,H27C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22587(10) 0.75757(7) -0.05768(4) 0.0307(2) Uani 1 1 d . . . . .
O1 O 0.3124(3) 0.6910(2) -0.07949(13) 0.0366(6) Uani 1 1 d . . . . .
O2 O 0.2925(3) 0.8620(2) -0.03673(14) 0.0375(6) Uani 1 1 d . . . . .
O3 O -0.0037(3) 0.8349(2) 0.16621(13) 0.0348(6) Uani 1 1 d . . . . .
O4 O 0.2056(3) 0.9617(2) 0.19384(14) 0.0405(7) Uani 1 1 d . . . . .
O5 O 0.1458(3) 0.5925(2) 0.15806(15) 0.0444(7) Uani 1 1 d . . . . .
N1 N 0.1704(3) 0.7200(2) 0.00596(14) 0.0291(6) Uani 1 1 d . . . . .
C31 C 0.4915(4) 0.5742(3) 0.12489(18) 0.0330(8) Uani 1 1 d . . . . .
C32 C 0.5128(5) 0.5383(3) 0.1828(2) 0.0412(9) Uani 1 1 d . . . . .
H32 H 0.431493 0.521369 0.202722 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6535(5) 0.5277(3) 0.2109(2) 0.0465(11) Uani 1 1 d . . . . .
H33 H 0.666369 0.504380 0.249652 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7748(5) 0.5515(3) 0.1815(2) 0.0482(11) Uani 1 1 d . . . . .
H34 H 0.869370 0.544774 0.200465 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7548(5) 0.5854(4) 0.1238(2) 0.0467(11) Uani 1 1 d . . . . .
H35 H 0.836209 0.601020 0.103763 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6137(5) 0.5963(3) 0.0953(2) 0.0392(9) Uani 1 1 d . . . . .
H36 H 0.601273 0.618636 0.056154 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3419(4) 0.5919(3) 0.09838(19) 0.0327(8) Uani 1 1 d . . . . .
C38 C 0.2854(4) 0.5835(3) 0.03429(19) 0.0334(8) Uani 1 1 d . . . . .
H38 H 0.336677 0.557949 0.004289 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1425(4) 0.6134(3) 0.00800(19) 0.0318(8) Uani 1 1 d . . . . .
H39A H 0.097264 0.574460 -0.035965 0.038 Uiso 1 1 calc R U . . .
H39B H 0.070422 0.597933 0.035397 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2653(4) 0.6360(3) 0.14889(18) 0.0334(8) Uani 1 1 d . . . . .
C41 C 0.3469(4) 0.7404(3) 0.18499(18) 0.0351(9) Uani 1 1 d . . . . .
H41A H 0.449810 0.742290 0.205634 0.042 Uiso 1 1 calc R U . . .
H41B H 0.295948 0.761010 0.219172 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3501(4) 0.8129(3) 0.13719(18) 0.0332(8) Uani 1 1 d . . . . .
H42A H 0.414313 0.877688 0.159938 0.040 Uiso 1 1 calc R U . . .
H42B H 0.393261 0.788938 0.101047 0.040 Uiso 1 1 calc R U . . .
C43 C 0.1930(4) 0.8225(3) 0.11054(18) 0.0285(7) Uani 1 1 d . . . . .
C44 C 0.1113(4) 0.7836(3) 0.04910(18) 0.0288(7) Uani 1 1 d . . . . .
C45 C 0.1335(4) 0.8815(3) 0.16061(18) 0.0300(8) Uani 1 1 d . . . . .
C46 C -0.0723(5) 0.8919(3) 0.2105(2) 0.0414(10) Uani 1 1 d . . . . .
H46A H -0.064846 0.957751 0.201185 0.050 Uiso 1 1 calc R U . . .
H46B H -0.021102 0.898636 0.255659 0.050 Uiso 1 1 calc R U . . .
C47 C -0.2354(5) 0.8361(3) 0.1994(2) 0.0455(10) Uani 1 1 d . . . . .
H47A H -0.285903 0.833078 0.155144 0.068 Uiso 1 1 calc R U . . .
H47B H -0.283491 0.869679 0.229435 0.068 Uiso 1 1 calc R U . . .
H47C H -0.241081 0.769982 0.206449 0.068 Uiso 1 1 calc R U . . .
C48 C -0.0387(4) 0.8015(3) 0.02311(17) 0.0286(7) Uani 1 1 d . . . . .
C49 C -0.1577(4) 0.7217(3) -0.01432(18) 0.0321(8) Uani 1 1 d . . . . .
H49 H -0.141885 0.658734 -0.024670 0.039 Uiso 1 1 calc R U . . .
C50 C -0.2997(4) 0.7377(3) -0.03588(19) 0.0382(9) Uani 1 1 d . . . . .
H50 H -0.378864 0.684833 -0.060371 0.046 Uiso 1 1 calc R U . . .
C51 C -0.3244(4) 0.8307(3) -0.0214(2) 0.0398(9) Uani 1 1 d . . . . .
H51 H -0.420395 0.840093 -0.034912 0.048 Uiso 1 1 calc R U . . .
C52 C -0.2052(4) 0.9107(3) 0.0135(2) 0.0391(9) Uani 1 1 d . . . . .
H52 H -0.220176 0.974116 0.022352 0.047 Uiso 1 1 calc R U . . .
C53 C -0.0632(4) 0.8949(3) 0.03525(19) 0.0340(8) Uani 1 1 d . . . . .
H53 H 0.016558 0.948408 0.058370 0.041 Uiso 1 1 calc R U . . .
C54 C 0.0639(4) 0.7403(3) -0.12030(18) 0.0308(8) Uani 1 1 d . . . . .
C55 C -0.0032(4) 0.6454(3) -0.15749(19) 0.0368(9) Uani 1 1 d . . . . .
H55 H 0.038933 0.592809 -0.150661 0.044 Uiso 1 1 calc R U . . .
C56 C -0.1339(5) 0.6303(3) -0.2049(2) 0.0415(10) Uani 1 1 d . . . . .
H56 H -0.179909 0.566848 -0.230063 0.050 Uiso 1 1 calc R U . . .
C57 C -0.1980(4) 0.7084(3) -0.21578(18) 0.0364(9) Uani 1 1 d . . . . .
C58 C -0.1276(4) 0.8023(3) -0.1791(2) 0.0405(9) Uani 1 1 d . . . . .
H58 H -0.167738 0.855429 -0.186482 0.049 Uiso 1 1 calc R U . . .
C59 C 0.0030(4) 0.8179(3) -0.1310(2) 0.0396(9) Uani 1 1 d . . . . .
H59 H 0.049301 0.881364 -0.105982 0.047 Uiso 1 1 calc R U . . .
C60 C -0.3425(5) 0.6896(4) -0.2675(2) 0.0527(12) Uani 1 1 d . . . . .
H60A H -0.342423 0.639342 -0.303978 0.079 Uiso 1 1 calc R U . . .
H60B H -0.348073 0.749858 -0.282214 0.079 Uiso 1 1 calc R U . . .
H60C H -0.428493 0.667549 -0.249038 0.079 Uiso 1 1 calc R U . . .
S2 S 0.90161(10) 0.73795(7) 0.60207(5) 0.0331(2) Uani 1 1 d . . . . .
O6 O 0.9240(4) 0.5397(2) 0.34081(15) 0.0606(10) Uani 1 1 d . . . . .
O7 O 1.1375(4) 0.6613(3) 0.37982(15) 0.0629(10) Uani 1 1 d . . . . .
O8 O 0.9456(3) 0.8984(2) 0.37331(14) 0.0452(7) Uani 1 1 d . . . . .
O9 O 0.8480(3) 0.6323(2) 0.58772(14) 0.0420(7) Uani 1 1 d . . . . .
O10 O 0.8048(3) 0.8002(2) 0.61822(14) 0.0391(6) Uani 1 1 d . . . . .
N2 N 0.9525(3) 0.7683(2) 0.53579(15) 0.0318(7) Uani 1 1 d . . . . .
C1 C 0.6122(4) 0.9089(3) 0.41495(18) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.5926(5) 0.9509(3) 0.3600(2) 0.0387(9) Uani 1 1 d . . . . .
H2 H 0.672652 0.966238 0.339154 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4549(5) 0.9703(3) 0.3357(2) 0.0470(11) Uani 1 1 d . . . . .
H3 H 0.444086 0.999804 0.299476 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3347(5) 0.9458(4) 0.3654(2) 0.0493(11) Uani 1 1 d . . . . .
H4 H 0.242130 0.957900 0.348983 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3522(5) 0.9034(4) 0.4196(2) 0.0512(12) Uani 1 1 d . . . . .
H5 H 0.271207 0.886713 0.439672 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4908(5) 0.8852(3) 0.4444(2) 0.0451(10) Uani 1 1 d . . . . .
H6 H 0.501738 0.856881 0.481118 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8224(4) 0.8978(3) 0.50316(19) 0.0352(8) Uani 1 1 d . . . . .
H7 H 0.770470 0.920378 0.533875 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7618(4) 0.8895(3) 0.43970(19) 0.0324(8) Uani 1 1 d . . . . .
C9 C 0.8367(4) 0.8486(3) 0.38758(18) 0.0341(8) Uani 1 1 d . . . . .
C10 C 0.7669(5) 0.7410(3) 0.35511(19) 0.0374(9) Uani 1 1 d . . . . .
H10A H 0.820293 0.721719 0.321594 0.045 Uiso 1 1 calc R U . . .
H10B H 0.662004 0.732803 0.333842 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7734(4) 0.6729(3) 0.40477(19) 0.0355(9) Uani 1 1 d . . . . .
H11A H 0.731716 0.697637 0.441199 0.043 Uiso 1 1 calc R U . . .
H11B H 0.710706 0.606781 0.383894 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9701(4) 0.8730(3) 0.52837(18) 0.0336(8) Uani 1 1 d . . . . .
H12A H 1.036645 0.886423 0.498393 0.040 Uiso 1 1 calc R U . . .
H12B H 1.018819 0.916578 0.570621 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9333(4) 0.6663(3) 0.43096(19) 0.0328(8) Uani 1 1 d . . . . .
C14 C 1.0118(4) 0.7030(3) 0.49321(18) 0.0302(8) Uani 1 1 d . . . . .
C15 C 1.1599(4) 0.6841(3) 0.52022(17) 0.0305(8) Uani 1 1 d . . . . .
C16 C 1.1844(4) 0.5904(3) 0.50617(18) 0.0332(8) Uani 1 1 d . . . . .
H16 H 1.105236 0.537682 0.481469 0.040 Uiso 1 1 calc R U . . .
C17 C 1.3251(4) 0.5734(3) 0.5283(2) 0.0397(9) Uani 1 1 d . . . . .
H17 H 1.339476 0.509908 0.518671 0.048 Uiso 1 1 calc R U . . .
C18 C 1.4441(4) 0.6522(3) 0.56485(19) 0.0398(9) Uani 1 1 d . . . . .
H18 H 1.539182 0.642025 0.579138 0.048 Uiso 1 1 calc R U . . .
C19 C 1.4197(4) 0.7458(3) 0.57982(19) 0.0385(9) Uani 1 1 d . . . . .
H19 H 1.499128 0.798335 0.604519 0.046 Uiso 1 1 calc R U . . .
C20 C 1.2793(4) 0.7626(3) 0.55867(18) 0.0341(8) Uani 1 1 d . . . . .
H20 H 1.264111 0.825644 0.569906 0.041 Uiso 1 1 calc R U . . .
C21 C 1.0626(4) 0.7713(3) 0.66721(18) 0.0311(8) Uani 1 1 d . . . . .
C22 C 1.1337(4) 0.7004(3) 0.6847(2) 0.0391(9) Uani 1 1 d . . . . .
H22 H 1.097085 0.634561 0.662350 0.047 Uiso 1 1 calc R U . . .
C23 C 1.2610(4) 0.7283(3) 0.7360(2) 0.0416(10) Uani 1 1 d . . . . .
H23 H 1.307737 0.680134 0.748474 0.050 Uiso 1 1 calc R U . . .
C24 C 1.3191(4) 0.8258(3) 0.76889(19) 0.0372(9) Uani 1 1 d . . . . .
C25 C 1.2431(5) 0.8949(3) 0.75056(19) 0.0410(9) Uani 1 1 d . . . . .
H25 H 1.279869 0.960697 0.772882 0.049 Uiso 1 1 calc R U . . .
C26 C 1.1150(4) 0.8699(3) 0.70048(19) 0.0357(9) Uani 1 1 d . . . . .
H26 H 1.065533 0.917547 0.689403 0.043 Uiso 1 1 calc R U . . .
C27 C 1.4584(5) 0.8565(4) 0.8236(2) 0.0476(11) Uani 1 1 d . . . . .
H27A H 1.542138 0.892709 0.808894 0.071 Uiso 1 1 calc R U . . .
H27B H 1.481900 0.798367 0.836474 0.071 Uiso 1 1 calc R U . . .
H27C H 1.439929 0.897847 0.860505 0.071 Uiso 1 1 calc R U . . .
C28 C 0.9970(5) 0.6143(3) 0.3801(2) 0.0407(10) Uani 1 1 d . . . . .
C29 C 1.2042(7) 0.6102(8) 0.3334(3) 0.128(3) Uani 1 1 d D U . . .
H29A H 1.149321 0.540631 0.321888 0.153 Uiso 1 1 calc R U . . .
H29B H 1.191518 0.636784 0.293838 0.153 Uiso 1 1 calc R U . . .
C30 C 1.3568(7) 0.6168(7) 0.3551(3) 0.128(3) Uani 1 1 d D U . . .
H30A H 1.389285 0.573490 0.323755 0.193 Uiso 1 1 calc R U . . .
H30B H 1.372427 0.597345 0.396698 0.193 Uiso 1 1 calc R U . . .
H30C H 1.414433 0.683948 0.359737 0.193 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.434(3) . ?
S1 O2 1.428(3) . ?
S1 N1 1.645(3) . ?
S1 C54 1.763(4) . ?
O3 C45 1.331(4) . ?
O3 C46 1.454(4) . ?
O4 C45 1.211(5) . ?
O5 C40 1.206(5) . ?
N1 C39 1.476(5) . ?
N1 C44 1.437(5) . ?
C31 C32 1.397(5) . ?
C31 C36 1.387(5) . ?
C31 C37 1.491(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.341(5) . ?
C37 C40 1.509(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.518(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.506(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.548(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.510(5) . ?
C43 C44 1.345(5) . ?
C43 C45 1.497(5) . ?
C44 C48 1.494(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.500(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.404(5) . ?
C48 C53 1.376(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.395(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.392(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(5) . ?
C54 C59 1.369(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.392(6) . ?
C57 C58 1.376(6) . ?
C57 C60 1.516(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.389(6) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
S2 O9 1.427(3) . ?
S2 O10 1.431(3) . ?
S2 N2 1.644(3) . ?
S2 C21 1.764(4) . ?
O6 C28 1.210(5) . ?
O7 C28 1.326(6) . ?
O7 C29 1.429(6) . ?
O8 C9 1.209(5) . ?
N2 C12 1.487(5) . ?
N2 C14 1.445(5) . ?
C1 C2 1.389(5) . ?
C1 C6 1.381(6) . ?
C1 C8 1.494(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.337(5) . ?
C7 C12 1.515(5) . ?
C8 C9 1.506(5) . ?
C9 C10 1.507(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.536(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.517(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.346(5) . ?
C13 C28 1.483(5) . ?
C14 C15 1.488(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.403(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C21 C26 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(6) . ?
C24 C25 1.386(6) . ?
C24 C27 1.505(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.386(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 105.05(16) . . ?
O1 S1 C54 108.05(17) . . ?
O2 S1 O1 121.16(16) . . ?
O2 S1 N1 106.03(16) . . ?
O2 S1 C54 107.65(17) . . ?
N1 S1 C54 108.33(16) . . ?
C45 O3 C46 115.2(3) . . ?
C39 N1 S1 119.1(2) . . ?
C44 N1 S1 119.5(2) . . ?
C44 N1 C39 119.3(3) . . ?
C32 C31 C37 119.7(4) . . ?
C36 C31 C32 118.4(4) . . ?
C36 C31 C37 121.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.5(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C31 C37 C40 115.6(3) . . ?
C38 C37 C31 123.8(4) . . ?
C38 C37 C40 120.0(3) . . ?
C37 C38 H38 118.2 . . ?
C37 C38 C39 123.7(4) . . ?
C39 C38 H38 118.2 . . ?
N1 C39 C38 113.2(3) . . ?
N1 C39 H39A 108.9 . . ?
N1 C39 H39B 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
O5 C40 C37 122.7(4) . . ?
O5 C40 C41 122.7(4) . . ?
C41 C40 C37 114.6(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.5(3) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.4(3) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C44 C43 C42 125.6(3) . . ?
C44 C43 C45 121.8(3) . . ?
C45 C43 C42 112.6(3) . . ?
N1 C44 C48 117.8(3) . . ?
C43 C44 N1 118.3(3) . . ?
C43 C44 C48 123.9(3) . . ?
O3 C45 C43 112.8(3) . . ?
O4 C45 O3 124.0(3) . . ?
O4 C45 C43 123.1(3) . . ?
O3 C46 H46A 110.3 . . ?
O3 C46 H46B 110.3 . . ?
O3 C46 C47 106.9(3) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 119.6(3) . . ?
C53 C48 C44 121.3(3) . . ?
C53 C48 C49 119.1(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(4) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(4) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 121.2(4) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 S1 118.3(3) . . ?
C59 C54 S1 121.1(3) . . ?
C59 C54 C55 120.5(4) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.8(4) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.2(4) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C60 120.1(4) . . ?
C58 C57 C56 118.9(4) . . ?
C58 C57 C60 121.0(4) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 C58 120.3(4) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O9 S2 O10 121.21(18) . . ?
O9 S2 N2 106.23(17) . . ?
O9 S2 C21 107.78(18) . . ?
O10 S2 N2 104.89(17) . . ?
O10 S2 C21 107.11(18) . . ?
N2 S2 C21 109.21(17) . . ?
C28 O7 C29 114.2(5) . . ?
C12 N2 S2 118.2(2) . . ?
C14 N2 S2 121.3(3) . . ?
C14 N2 C12 119.0(3) . . ?
C2 C1 C8 119.4(4) . . ?
C6 C1 C2 118.4(4) . . ?
C6 C1 C8 122.2(4) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 H7 117.8 . . ?
C8 C7 C12 124.4(4) . . ?
C12 C7 H7 117.8 . . ?
C1 C8 C9 115.4(3) . . ?
C7 C8 C1 124.1(4) . . ?
C7 C8 C9 120.2(3) . . ?
O8 C9 C8 122.4(4) . . ?
O8 C9 C10 122.6(4) . . ?
C8 C9 C10 115.0(3) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.7(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C11 C10 112.7(3) . . ?
C13 C11 H11A 109.1 . . ?
C13 C11 H11B 109.1 . . ?
N2 C12 C7 114.2(3) . . ?
N2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C7 C12 H12A 108.7 . . ?
C7 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C11 124.9(4) . . ?
C14 C13 C28 122.4(3) . . ?
C28 C13 C11 112.7(3) . . ?
N2 C14 C15 117.7(3) . . ?
C13 C14 N2 118.2(3) . . ?
C13 C14 C15 124.0(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 C20 118.8(3) . . ?
C20 C15 C14 120.1(4) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C22 C21 S2 120.2(3) . . ?
C22 C21 C26 121.1(4) . . ?
C26 C21 S2 118.8(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C27 121.5(4) . . ?
C25 C24 C27 120.9(4) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.7(4) . . ?
C26 C25 H25 118.6 . . ?
C21 C26 H26 121.1 . . ?
C25 C26 C21 117.8(4) . . ?
C25 C26 H26 121.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O7 124.0(4) . . ?
O6 C28 C13 122.8(4) . . ?
O7 C28 C13 113.1(4) . . ?
O7 C29 H29A 108.6 . . ?
O7 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 O7 114.7(5) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C39 C38 84.2(3) . . . . ?
S1 N1 C44 C43 -112.0(3) . . . . ?
S1 N1 C44 C48 68.8(4) . . . . ?
S1 C54 C55 C56 177.4(3) . . . . ?
S1 C54 C59 C58 -177.8(3) . . . . ?
O1 S1 N1 C39 -31.0(3) . . . . ?
O1 S1 N1 C44 165.5(3) . . . . ?
O1 S1 C54 C55 35.0(3) . . . . ?
O1 S1 C54 C59 -146.8(3) . . . . ?
O2 S1 N1 C39 -160.5(3) . . . . ?
O2 S1 N1 C44 36.1(3) . . . . ?
O2 S1 C54 C55 167.4(3) . . . . ?
O2 S1 C54 C59 -14.3(4) . . . . ?
O5 C40 C41 C42 -113.1(4) . . . . ?
N1 S1 C54 C55 -78.3(3) . . . . ?
N1 S1 C54 C59 99.9(3) . . . . ?
N1 C44 C48 C49 43.1(5) . . . . ?
N1 C44 C48 C53 -137.1(4) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C31 C37 C38 C39 -172.4(4) . . . . ?
C31 C37 C40 O5 -116.2(4) . . . . ?
C31 C37 C40 C41 66.2(4) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
C32 C31 C37 C38 -149.7(4) . . . . ?
C32 C31 C37 C40 39.5(5) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 C31 0.6(7) . . . . ?
C36 C31 C32 C33 1.7(6) . . . . ?
C36 C31 C37 C38 33.1(6) . . . . ?
C36 C31 C37 C40 -137.7(4) . . . . ?
C37 C31 C32 C33 -175.5(4) . . . . ?
C37 C31 C36 C35 175.5(4) . . . . ?
C37 C38 C39 N1 85.3(5) . . . . ?
C37 C40 C41 C42 64.5(4) . . . . ?
C38 C37 C40 O5 72.7(5) . . . . ?
C38 C37 C40 C41 -105.0(4) . . . . ?
C39 N1 C44 C43 84.7(4) . . . . ?
C39 N1 C44 C48 -94.6(4) . . . . ?
C40 C37 C38 C39 -2.0(6) . . . . ?
C40 C41 C42 C43 66.6(4) . . . . ?
C41 C42 C43 C44 -107.0(4) . . . . ?
C41 C42 C43 C45 73.0(4) . . . . ?
C42 C43 C44 N1 5.9(6) . . . . ?
C42 C43 C44 C48 -175.0(3) . . . . ?
C42 C43 C45 O3 -128.5(3) . . . . ?
C42 C43 C45 O4 49.1(5) . . . . ?
C43 C44 C48 C49 -136.1(4) . . . . ?
C43 C44 C48 C53 43.7(5) . . . . ?
C44 N1 C39 C38 -112.3(4) . . . . ?
C44 C43 C45 O3 51.5(5) . . . . ?
C44 C43 C45 O4 -130.9(4) . . . . ?
C44 C48 C49 C50 176.9(3) . . . . ?
C44 C48 C53 C52 -177.0(4) . . . . ?
C45 O3 C46 C47 168.5(3) . . . . ?
C45 C43 C44 N1 -174.1(3) . . . . ?
C45 C43 C44 C48 5.1(6) . . . . ?
C46 O3 C45 O4 7.0(5) . . . . ?
C46 O3 C45 C43 -175.4(3) . . . . ?
C48 C49 C50 C51 0.5(6) . . . . ?
C49 C48 C53 C52 2.8(6) . . . . ?
C49 C50 C51 C52 1.9(6) . . . . ?
C50 C51 C52 C53 -2.0(6) . . . . ?
C51 C52 C53 C48 -0.4(6) . . . . ?
C53 C48 C49 C50 -2.9(5) . . . . ?
C54 S1 N1 C39 84.2(3) . . . . ?
C54 S1 N1 C44 -79.2(3) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C55 C54 C59 C58 0.4(6) . . . . ?
C55 C56 C57 C58 1.1(6) . . . . ?
C55 C56 C57 C60 -179.2(4) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
C57 C58 C59 C54 0.8(6) . . . . ?
C59 C54 C55 C56 -0.9(6) . . . . ?
C60 C57 C58 C59 178.7(4) . . . . ?
S2 N2 C12 C7 -81.0(4) . . . . ?
S2 N2 C14 C13 117.3(4) . . . . ?
S2 N2 C14 C15 -65.4(4) . . . . ?
S2 C21 C22 C23 179.8(3) . . . . ?
S2 C21 C26 C25 -178.8(3) . . . . ?
O8 C9 C10 C11 118.9(4) . . . . ?
O9 S2 N2 C12 162.3(3) . . . . ?
O9 S2 N2 C14 -31.6(3) . . . . ?
O9 S2 C21 C22 14.4(4) . . . . ?
O9 S2 C21 C26 -165.2(3) . . . . ?
O10 S2 N2 C12 32.8(3) . . . . ?
O10 S2 N2 C14 -161.1(3) . . . . ?
O10 S2 C21 C22 146.3(3) . . . . ?
O10 S2 C21 C26 -33.3(3) . . . . ?
N2 S2 C21 C22 -100.6(3) . . . . ?
N2 S2 C21 C26 79.8(3) . . . . ?
N2 C14 C15 C16 140.1(4) . . . . ?
N2 C14 C15 C20 -42.2(5) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C8 C9 O8 106.4(4) . . . . ?
C1 C8 C9 C10 -74.2(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C2 C1 C8 C7 145.1(4) . . . . ?
C2 C1 C8 C9 -41.0(5) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C1 C8 C7 -35.8(6) . . . . ?
C6 C1 C8 C9 138.1(4) . . . . ?
C7 C8 C9 O8 -79.5(5) . . . . ?
C7 C8 C9 C10 99.9(4) . . . . ?
C8 C1 C2 C3 -179.8(4) . . . . ?
C8 C1 C6 C5 -179.3(4) . . . . ?
C8 C7 C12 N2 -90.4(5) . . . . ?
C8 C9 C10 C11 -60.5(4) . . . . ?
C9 C10 C11 C13 -69.7(4) . . . . ?
C10 C11 C13 C14 112.1(4) . . . . ?
C10 C11 C13 C28 -67.9(4) . . . . ?
C11 C13 C14 N2 -11.4(6) . . . . ?
C11 C13 C14 C15 171.4(4) . . . . ?
C11 C13 C28 O6 -41.9(6) . . . . ?
C11 C13 C28 O7 134.0(4) . . . . ?
C12 N2 C14 C13 -76.7(4) . . . . ?
C12 N2 C14 C15 100.7(4) . . . . ?
C12 C7 C8 C1 176.6(4) . . . . ?
C12 C7 C8 C9 3.0(6) . . . . ?
C13 C14 C15 C16 -42.8(6) . . . . ?
C13 C14 C15 C20 134.9(4) . . . . ?
C14 N2 C12 C7 112.5(4) . . . . ?
C14 C13 C28 O6 138.1(4) . . . . ?
C14 C13 C28 O7 -46.0(6) . . . . ?
C14 C15 C16 C17 176.4(4) . . . . ?
C14 C15 C20 C19 -175.6(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C15 C20 C19 2.2(6) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 -1.4(6) . . . . ?
C20 C15 C16 C17 -1.3(6) . . . . ?
C21 S2 N2 C12 -81.7(3) . . . . ?
C21 S2 N2 C14 84.4(3) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C21 C26 C25 1.6(6) . . . . ?
C22 C23 C24 C25 2.3(6) . . . . ?
C22 C23 C24 C27 -178.9(4) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C26 C21 C22 C23 -0.6(6) . . . . ?
C27 C24 C25 C26 179.9(4) . . . . ?
C28 O7 C29 C30 -142.0(8) . . . . ?
C28 C13 C14 N2 168.6(4) . . . . ?
C28 C13 C14 C15 -8.6(6) . . . . ?
C29 O7 C28 O6 -7.0(7) . . . . ?
C29 O7 C28 C13 177.1(5) . . . . ?

_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.695
