# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_210629ky_auto
_database_code_depnum_ccdc_archive 'CCDC 2208224'
loop_
_audit_author_name
_audit_author_address
'Yousuke Yamaoka'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT196_210629ky_auto       
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: I do not understand this alert. The temperature at which data were collected is reported to be 93K as _diffrn_ambient_temperature.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_chemical_formula_moiety         'C20 H21 N O5 S'
_chemical_formula_sum            'C20 H21 N O5 S'
_chemical_formula_weight         387.44
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ad
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: isopropanol/hexane'
_chemical_melting_point          376
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      93
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.21970(10)
_cell_length_b                   9.6414(2)
_cell_length_c                   21.4651(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.6270(10)
_cell_angle_gamma                90
_cell_volume                     1875.32(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17357
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.9420
_cell_measurement_theta_min      4.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24711
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.235
_diffrn_reflns_theta_min         4.191
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -133.00  46.00   0.50    0.50    --  -43.80  31.00  46.00  358
  2  ω   -192.00 -13.00   0.50    0.50    -- -102.60  31.00  46.00  358
  3  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00 150.00  116
  4  ω    -84.00  94.00   0.50    0.50    --    5.00  31.00  46.00  356
  5  ω   -133.00  46.00   0.50    0.50    --  -43.80  43.00 175.00  358
  6  ω   -133.00 -37.00   0.50    0.50    --  -43.80  60.00 150.00  192
  7  ω   -133.00  46.00   0.50    0.50    --  -43.80  42.00  -8.55  358
  8  ω   -133.00  46.00   0.50    0.50    --  -43.80   0.00   0.00  358
  9  ω   -133.00 -37.00   0.50    0.50    --  -43.80  60.00   0.00  192
 10  ω   -192.00 -13.00   0.50    0.50    -- -102.60  20.00   0.00  358
 11  ω   -192.00 -32.00   0.50    0.50    -- -102.60  55.00  -7.53  320
 12  ω   -108.00 -53.00   0.50    0.50    -- -102.60  60.00 131.96  110
 13  ω    -70.00 -37.00   0.50    0.50    -- -102.60  60.00  -8.85   66
 14  ω   -173.00 -70.00   0.50    0.50    -- -102.60  50.00  60.00  206
 15  ω    -64.00 -27.00   0.50    0.50    -- -102.60  50.00  60.00   74
 16  ω    -38.00 -13.00   0.50    0.50    -- -102.60  43.00   1.44   50
 17  ω   -175.00-132.00   0.50    0.50    -- -102.60  20.00 150.00   86
 18  ω   -114.00 -88.00   0.50    0.50    -- -102.60  43.00   1.44   52
 19  ω    -51.00 -15.00   0.50    0.50    -- -102.60  10.00   0.00   72
 20  ω   -192.00 -75.00   0.50    0.50    -- -102.60  10.00   0.00  234
 21  ω   -122.00 -14.00   0.50    0.50    -- -102.60  20.00 150.00  216
 22  ω   -192.00 -69.00   0.50    0.50    -- -102.60  59.00 179.60  246
 23  ω   -192.00-166.00   0.50    0.50    -- -102.60  60.00  -8.85   52
 24  ω    -51.00 -25.00   0.50    0.50    -- -102.60  50.00   0.00   52
 25  ω    -53.00 -27.00   0.50    0.50    -- -102.60  50.00  30.00   52
 26  ω    -74.00 -35.00   0.50    0.50    -- -102.60  58.00   2.09   78
 27  ω   -172.00 -65.00   0.50    0.50    -- -102.60   0.00   0.00  214
 28  ω   -139.00-113.00   0.50    0.50    -- -102.60  60.00 131.96   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0958976000
_diffrn_orient_matrix_UB_12      -0.0635106000
_diffrn_orient_matrix_UB_13      0.0443624000
_diffrn_orient_matrix_UB_21      0.1095674000
_diffrn_orient_matrix_UB_22      0.0538629000
_diffrn_orient_matrix_UB_23      0.0579493000
_diffrn_orient_matrix_UB_31      -0.0878428000
_diffrn_orient_matrix_UB_32      0.1363596000
_diffrn_orient_matrix_UB_33      -0.0022858000
_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         0.690
_reflns_Friedel_fraction_full    0.801
_reflns_Friedel_fraction_max     0.771
_reflns_number_gt                6470
_reflns_number_total             6656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 2554 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+0.3035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_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
S01 S 0.85405(7) 0.47572(8) 0.38179(3) 0.01852(17) Uani 1 1 d . . . . .
S02 S 0.44794(7) 0.54329(8) 0.10729(3) 0.01937(17) Uani 1 1 d . . . . .
O003 O -0.0931(2) 0.3320(3) -0.01604(10) 0.0239(5) Uani 1 1 d . . . . .
O004 O -0.0709(2) 0.6145(3) -0.07576(10) 0.0253(5) Uani 1 1 d . . . . .
O005 O -0.0598(2) 0.5611(3) -0.17621(10) 0.0282(5) Uani 1 1 d . . . . .
O006 O 0.8205(2) 0.5388(3) 0.32053(10) 0.0241(5) Uani 1 1 d . . . . .
O007 O 0.5372(2) 0.5079(3) 0.06157(10) 0.0263(5) Uani 1 1 d . . . . .
O008 O 0.4609(2) 0.4644(3) 0.16418(10) 0.0256(5) Uani 1 1 d . . . . .
O009 O 0.9831(2) 0.5200(3) 0.42530(10) 0.0244(5) Uani 1 1 d . . . . .
O00A O 0.4112(2) 0.6833(3) 0.50844(11) 0.0273(5) Uani 1 1 d . . . . .
O00B O 0.7098(3) 0.4933(3) 0.67476(10) 0.0345(6) Uani 1 1 d . . . . .
O00C O 0.5504(3) 0.4244(3) 0.58851(11) 0.0339(6) Uani 1 1 d . . . . .
N00D N 0.2757(2) 0.5358(3) 0.06987(11) 0.0190(5) Uani 1 1 d . . . . .
N00E N 0.7157(2) 0.5007(3) 0.41895(11) 0.0187(5) Uani 1 1 d . . . . .
C00F C 0.6411(3) 0.5053(4) 0.61409(13) 0.0234(7) Uani 1 1 d . . . . .
C00G C 0.6670(3) 0.6306(4) 0.51160(13) 0.0181(6) Uani 1 1 d . . . . .
C00H C 0.1471(3) 0.4131(3) -0.02523(13) 0.0184(6) Uani 1 1 d . . . . .
C00I C -0.0210(3) 0.5450(4) -0.11308(13) 0.0205(6) Uani 1 1 d . . . . .
C00J C 0.1585(3) 0.5904(4) 0.16183(14) 0.0225(7) Uani 1 1 d . . . . .
H00J H 0.243138 0.635601 0.182292 0.027 Uiso 1 1 calc R U . . .
C00K C 0.1549(3) 0.5307(4) 0.10228(13) 0.0186(6) Uani 1 1 d . . . . .
C00L C 0.0152(3) 0.3985(3) 0.00833(14) 0.0188(6) Uani 1 1 d . . . . .
C00M C 0.5022(3) 0.6249(4) 0.48328(13) 0.0190(6) Uani 1 1 d . . . . .
C00N C 0.7412(3) 0.5031(3) 0.48908(12) 0.0180(6) Uani 1 1 d . . . . .
H00A H 0.846329 0.505700 0.505816 0.022 Uiso 1 1 calc R U . . .
H00B H 0.701077 0.419652 0.504604 0.022 Uiso 1 1 calc R U . . .
C00O C 0.2380(3) 0.5401(4) -0.00027(12) 0.0177(6) Uani 1 1 d . . . . .
H00E H 0.327819 0.542432 -0.017716 0.021 Uiso 1 1 calc R U . . .
H00F H 0.182170 0.623649 -0.013614 0.021 Uiso 1 1 calc R U . . .
C00P C 0.2401(3) 0.2813(4) -0.01273(15) 0.0225(6) Uani 1 1 d . . . . .
H00G H 0.279823 0.274060 0.031757 0.034 Uiso 1 1 calc R U . . .
H00H H 0.319498 0.285088 -0.036015 0.034 Uiso 1 1 calc R U . . .
H00I H 0.179449 0.201903 -0.026073 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.9143(3) 0.0119(4) 0.35755(15) 0.0244(7) Uani 1 1 d . . . . .
C00R C 0.8793(3) 0.0648(4) 0.41342(15) 0.0254(7) Uani 1 1 d . . . . .
H00R H 0.870544 0.004460 0.446338 0.030 Uiso 1 1 calc R U . . .
C00S C 0.0349(4) 0.5821(4) 0.19046(14) 0.0256(7) Uani 1 1 d . . . . .
H00S H 0.037729 0.621964 0.230118 0.031 Uiso 1 1 calc R U . . .
C00T C 0.6912(3) 0.6340(4) 0.58422(14) 0.0220(7) Uani 1 1 d . . . . .
H00C H 0.795498 0.647715 0.600561 0.026 Uiso 1 1 calc R U . . .
H00D H 0.638853 0.713190 0.597073 0.026 Uiso 1 1 calc R U . . .
C00U C 0.5818(3) 0.7499(4) 0.18471(14) 0.0243(7) Uani 1 1 d . . . . .
H00U H 0.623253 0.679352 0.211810 0.029 Uiso 1 1 calc R U . . .
C00V C 0.0884(3) 0.4288(4) -0.09689(13) 0.0216(6) Uani 1 1 d . . . . .
H00K H 0.171036 0.444996 -0.118129 0.026 Uiso 1 1 calc R U . . .
H00L H 0.041894 0.342532 -0.113017 0.026 Uiso 1 1 calc R U . . .
C00W C 0.5651(3) 0.4956(3) 0.38865(12) 0.0181(6) Uani 1 1 d . . . . .
C00X C 0.4202(3) 0.8237(4) 0.08882(16) 0.0258(7) Uani 1 1 d . . . . .
H00X H 0.354414 0.802233 0.051776 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.9219(4) 0.1034(4) 0.30810(15) 0.0260(7) Uani 1 1 d . . . . .
H00Y H 0.942466 0.069365 0.270142 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.8680(3) 0.2947(3) 0.37096(14) 0.0185(6) Uani 1 1 d . . . . .
C010 C -0.0928(3) 0.5150(4) 0.16063(14) 0.0246(7) Uani 1 1 d . . . . .
H010 H -0.174583 0.509568 0.180227 0.029 Uiso 1 1 calc R U . . .
C011 C -0.0968(3) 0.4566(4) 0.10155(14) 0.0221(7) Uani 1 1 d . . . . .
H011 H -0.182002 0.411968 0.081364 0.026 Uiso 1 1 calc R U . . .
C012 C 0.4826(3) 0.7191(4) 0.12908(14) 0.0195(6) Uani 1 1 d . . . . .
C013 C 0.3100(3) 0.5432(4) 0.39447(14) 0.0230(6) Uani 1 1 d . . . . .
H013 H 0.240147 0.578383 0.416479 0.028 Uiso 1 1 calc R U . . .
C014 C 0.0259(3) 0.4638(3) 0.07167(13) 0.0182(6) Uani 1 1 d . . . . .
C015 C 0.4604(3) 0.5521(4) 0.42147(13) 0.0200(6) Uani 1 1 d . . . . .
C016 C 0.8992(3) 0.2447(4) 0.31446(14) 0.0221(6) Uani 1 1 d . . . . .
H016 H 0.904953 0.304933 0.281164 0.027 Uiso 1 1 calc R U . . .
C017 C 0.2642(3) 0.4833(4) 0.33587(14) 0.0272(7) Uani 1 1 d . . . . .
H017 H 0.164132 0.476292 0.318782 0.033 Uiso 1 1 calc R U . . .
C018 C 0.8574(3) 0.2051(4) 0.42070(14) 0.0215(6) Uani 1 1 d . . . . .
H018 H 0.835828 0.239262 0.458459 0.026 Uiso 1 1 calc R U . . .
C019 C 0.5561(3) 0.9947(4) 0.15907(17) 0.0299(8) Uani 1 1 d . . . . .
C01A C 0.3685(4) 0.4335(4) 0.30271(14) 0.0270(7) Uani 1 1 d . . . . .
H01A H 0.337864 0.396414 0.262436 0.032 Uiso 1 1 calc R U . . .
C01B C 0.7285(3) 0.7649(4) 0.48802(14) 0.0221(6) Uani 1 1 d . . . . .
H01B H 0.710816 0.765153 0.442524 0.033 Uiso 1 1 calc R U . . .
H01C H 0.832705 0.770206 0.503957 0.033 Uiso 1 1 calc R U . . .
H01D H 0.680378 0.843323 0.502850 0.033 Uiso 1 1 calc R U . . .
C01C C 0.5189(3) 0.4379(4) 0.32859(14) 0.0233(7) Uani 1 1 d . . . . .
H01E H 0.587708 0.402691 0.306053 0.028 Uiso 1 1 calc R U . . .
C01D C 0.6172(3) 0.8864(4) 0.19878(16) 0.0287(7) Uani 1 1 d . . . . .
H01L H 0.683621 0.907197 0.235720 0.034 Uiso 1 1 calc R U . . .
C01E C -0.1645(4) 0.6718(4) -0.19560(15) 0.0302(8) Uani 1 1 d . . . . .
H01M H -0.184280 0.678582 -0.240998 0.045 Uiso 1 1 calc R U . . .
H01N H -0.124072 0.757918 -0.177765 0.045 Uiso 1 1 calc R U . . .
H01O H -0.254625 0.652446 -0.180887 0.045 Uiso 1 1 calc R U . . .
C01F C 0.9419(5) -0.1403(4) 0.35092(19) 0.0368(9) Uani 1 1 d . . . . .
H01F H 1.004483 -0.173644 0.388718 0.055 Uiso 1 1 calc R U . . .
H01G H 0.989199 -0.155362 0.315224 0.055 Uiso 1 1 calc R U . . .
H01H H 0.849705 -0.189291 0.344595 0.055 Uiso 1 1 calc R U . . .
C01G C 0.4561(3) 0.9604(4) 0.10394(17) 0.0298(8) Uani 1 1 d . . . . .
H01P H 0.413090 1.030582 0.077030 0.036 Uiso 1 1 calc R U . . .
C01H C 0.5983(5) 1.1425(5) 0.1745(2) 0.0473(11) Uani 1 1 d . . . . .
H01Q H 0.587836 1.162402 0.217271 0.071 Uiso 1 1 calc R U . . .
H01R H 0.535160 1.202901 0.145953 0.071 Uiso 1 1 calc R U . . .
H01S H 0.698980 1.156997 0.170159 0.071 Uiso 1 1 calc R U . . .
C01I C 0.6667(6) 0.3748(5) 0.70817(18) 0.0482(11) Uani 1 1 d . . . . .
H01I H 0.690189 0.291233 0.687860 0.072 Uiso 1 1 calc R U . . .
H01J H 0.562434 0.378329 0.707653 0.072 Uiso 1 1 calc R U . . .
H01K H 0.718858 0.376149 0.751226 0.072 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
S01 O006 1.430(2) . ?
S01 O009 1.435(2) . ?
S01 N00E 1.642(2) . ?
S01 C00Z 1.768(3) . ?
S02 O007 1.434(2) . ?
S02 O008 1.425(2) . ?
S02 N00D 1.644(2) . ?
S02 C012 1.772(3) . ?
O003 C00L 1.220(4) . ?
O004 C00I 1.199(4) . ?
O005 C00I 1.345(3) . ?
O005 C01E 1.448(4) . ?
O00A C00M 1.216(4) . ?
O00B C00F 1.344(4) . ?
O00B C01I 1.443(5) . ?
O00C C00F 1.200(4) . ?
N00D C00K 1.419(3) . ?
N00D C00O 1.482(3) . ?
N00E C00N 1.480(3) . ?
N00E C00W 1.422(3) . ?
C00F C00T 1.508(5) . ?
C00G C00M 1.530(4) . ?
C00G C00N 1.528(4) . ?
C00G C00T 1.534(4) . ?
C00G C01B 1.536(5) . ?
C00H C00L 1.530(4) . ?
C00H C00O 1.524(4) . ?
C00H C00P 1.529(5) . ?
C00H C00V 1.541(4) . ?
C00I C00V 1.504(5) . ?
C00J C00K 1.397(4) . ?
C00J C00S 1.394(4) . ?
C00K C014 1.405(4) . ?
C00L C014 1.485(4) . ?
C00M C015 1.488(4) . ?
C00Q C00R 1.394(4) . ?
C00Q C00Y 1.392(5) . ?
C00Q C01F 1.501(5) . ?
C00R C018 1.381(5) . ?
C00S C010 1.391(5) . ?
C00U C012 1.396(4) . ?
C00U C01D 1.376(5) . ?
C00W C015 1.405(4) . ?
C00W C01C 1.397(4) . ?
C00X C012 1.382(5) . ?
C00X C01G 1.383(5) . ?
C00Y C016 1.388(5) . ?
C00Z C016 1.384(4) . ?
C00Z C018 1.391(4) . ?
C010 C011 1.382(4) . ?
C011 C014 1.401(4) . ?
C013 C015 1.404(4) . ?
C013 C017 1.378(5) . ?
C017 C01A 1.384(5) . ?
C019 C01D 1.400(5) . ?
C019 C01G 1.399(5) . ?
C019 C01H 1.498(6) . ?
C01A C01C 1.396(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
O006 S01 O009 119.00(14) . . ?
O006 S01 N00E 109.19(13) . . ?
O006 S01 C00Z 107.91(14) . . ?
O009 S01 N00E 105.37(12) . . ?
O009 S01 C00Z 107.88(14) . . ?
N00E S01 C00Z 106.89(14) . . ?
O007 S02 N00D 106.26(12) . . ?
O007 S02 C012 108.07(14) . . ?
O008 S02 O007 119.44(14) . . ?
O008 S02 N00D 108.42(13) . . ?
O008 S02 C012 107.58(14) . . ?
N00D S02 C012 106.39(14) . . ?
C00I O005 C01E 114.5(3) . . ?
C00F O00B C01I 115.2(3) . . ?
C00K N00D S02 122.48(18) . . ?
C00K N00D C00O 116.2(2) . . ?
C00O N00D S02 121.31(17) . . ?
C00N N00E S01 120.31(18) . . ?
C00W N00E S01 123.61(19) . . ?
C00W N00E C00N 115.1(2) . . ?
O00B C00F C00T 110.9(3) . . ?
O00C C00F O00B 123.5(3) . . ?
O00C C00F C00T 125.6(3) . . ?
C00M C00G C00T 110.6(2) . . ?
C00M C00G C01B 107.4(3) . . ?
C00N C00G C00M 108.4(2) . . ?
C00N C00G C00T 110.4(3) . . ?
C00N C00G C01B 111.1(2) . . ?
C00T C00G C01B 108.9(3) . . ?
C00L C00H C00V 108.4(2) . . ?
C00O C00H C00L 110.0(2) . . ?
C00O C00H C00P 110.6(2) . . ?
C00O C00H C00V 110.0(3) . . ?
C00P C00H C00L 108.0(2) . . ?
C00P C00H C00V 109.8(2) . . ?
O004 C00I O005 123.0(3) . . ?
O004 C00I C00V 125.8(3) . . ?
O005 C00I C00V 111.2(3) . . ?
C00S C00J C00K 119.8(3) . . ?
C00J C00K N00D 123.1(3) . . ?
C00J C00K C014 119.5(3) . . ?
C014 C00K N00D 117.4(2) . . ?
O003 C00L C00H 120.4(3) . . ?
O003 C00L C014 121.7(3) . . ?
C014 C00L C00H 117.9(2) . . ?
O00A C00M C00G 121.5(3) . . ?
O00A C00M C015 121.9(3) . . ?
C015 C00M C00G 116.5(2) . . ?
N00E C00N C00G 109.8(2) . . ?
N00D C00O C00H 110.2(2) . . ?
C00R C00Q C01F 120.6(3) . . ?
C00Y C00Q C00R 118.5(3) . . ?
C00Y C00Q C01F 121.0(3) . . ?
C018 C00R C00Q 121.1(3) . . ?
C010 C00S C00J 121.0(3) . . ?
C00F C00T C00G 114.6(3) . . ?
C01D C00U C012 118.9(3) . . ?
C00I C00V C00H 113.6(3) . . ?
C015 C00W N00E 117.4(2) . . ?
C01C C00W N00E 122.8(3) . . ?
C01C C00W C015 119.8(2) . . ?
C012 C00X C01G 119.6(3) . . ?
C016 C00Y C00Q 121.1(3) . . ?
C016 C00Z S01 119.4(2) . . ?
C016 C00Z C018 120.7(3) . . ?
C018 C00Z S01 119.7(2) . . ?
C011 C010 C00S 119.3(3) . . ?
C010 C011 C014 120.9(3) . . ?
C00U C012 S02 119.2(3) . . ?
C00X C012 S02 119.9(2) . . ?
C00X C012 C00U 120.8(3) . . ?
C017 C013 C015 121.0(3) . . ?
C00K C014 C00L 122.0(2) . . ?
C011 C014 C00K 119.6(3) . . ?
C011 C014 C00L 118.4(3) . . ?
C00W C015 C00M 122.8(2) . . ?
C013 C015 C00M 118.1(3) . . ?
C013 C015 C00W 119.1(3) . . ?
C00Z C016 C00Y 119.2(3) . . ?
C013 C017 C01A 119.3(3) . . ?
C00R C018 C00Z 119.3(3) . . ?
C01D C019 C01H 121.1(3) . . ?
C01G C019 C01D 117.8(3) . . ?
C01G C019 C01H 121.1(4) . . ?
C017 C01A C01C 121.2(3) . . ?
C01A C01C C00W 119.4(3) . . ?
C00U C01D C019 121.9(3) . . ?
C00X C01G C019 121.1(3) . . ?







####################################################################### 
# 
# 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_211210D
_database_code_depnum_ccdc_archive 'CCDC 2208225'
loop_
_audit_author_name
_audit_author_address
'Yousuke Yamaoka'
;Kyoto University
Japan
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C30 H33 N O8 S'
_chemical_formula_sum            'C30 H33 N O8 S'
_chemical_formula_weight         567.63
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration rmad
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
_chemical_melting_point          468
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      93
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4269(3)
_cell_length_b                   11.0986(2)
_cell_length_c                   20.8157(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.341(2)
_cell_angle_gamma                90
_cell_volume                     2740.44(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14578
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7750
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20845
_diffrn_reflns_point_group_measured_fraction_full 0.784
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.056
_diffrn_reflns_theta_min         2.224
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  93.00   0.50    0.50    --    5.00  56.00  53.00  116
  2  ω   -187.00 -34.00   0.50    0.50    --  -97.40  56.00  53.00  306
  3  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00  90.00  116
  4  ω    -84.00  94.00   0.50    0.50    --    5.00  10.00   0.00  356
  5  ω   -135.00 -34.00   0.50    0.50    --  -46.70  56.00  53.00  202
  6  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00 132.16  300
  7  ω    -64.00 -39.00   0.50    0.50    --  -97.40  60.00 179.95   50
  8  ω   -183.00 -52.00   0.50    0.50    --  -97.40  39.00  10.33  262
  9  ω    -77.00 -38.00   0.50    0.50    --  -97.40  60.00  27.16   78
 10  ω   -186.00-121.00   0.50    0.50    --  -97.40  60.00  27.16  130
 11  ω   -187.00 -39.00   0.50    0.50    --  -97.40  40.00 120.00  296
 12  ω   -185.00 -38.00   0.50    0.50    --  -97.40  60.00 155.66  294
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0568433000
_diffrn_orient_matrix_UB_12      -0.0474239000
_diffrn_orient_matrix_UB_13      -0.0514060000
_diffrn_orient_matrix_UB_21      0.1097151000
_diffrn_orient_matrix_UB_22      0.0656659000
_diffrn_orient_matrix_UB_23      0.0380764000
_diffrn_orient_matrix_UB_31      0.0399298000
_diffrn_orient_matrix_UB_32      -0.1127436000
_diffrn_orient_matrix_UB_33      0.0438140000
_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         0.490
_reflns_Friedel_fraction_full    0.557
_reflns_Friedel_fraction_max     0.529
_reflns_number_gt                7678
_reflns_number_total             8222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         8222
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.3372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_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
S01 S 0.39098(5) 0.51347(6) 0.43543(3) 0.01761(14) Uani 1 1 d . . . . .
S02 S 0.46868(5) 0.48921(6) 0.07482(3) 0.01924(15) Uani 1 1 d . . . . .
O003 O 0.34164(16) 0.85018(17) 0.39465(10) 0.0210(4) Uani 1 1 d . . . . .
O004 O 0.43241(16) 0.14998(18) 0.09717(10) 0.0227(4) Uani 1 1 d . . . . .
O005 O 0.07662(15) 0.32999(19) -0.02164(10) 0.0214(4) Uani 1 1 d . . . . .
O006 O 0.29573(16) 0.43126(19) -0.16136(11) 0.0254(5) Uani 1 1 d . . . . .
O007 O 0.34086(16) 0.5074(2) 0.48916(10) 0.0260(4) Uani 1 1 d . . . . .
O008 O 0.48594(16) 0.54885(18) 0.13803(11) 0.0245(4) Uani 1 1 d . . . . .
O009 O 0.10414(15) 0.66442(19) 0.51809(10) 0.0212(4) Uani 1 1 d . . . . .
O00A O 0.26805(16) 0.7472(2) 0.51288(10) 0.0241(5) Uani 1 1 d . . . . .
O00B O 0.33677(17) 0.44742(18) 0.37569(10) 0.0269(5) Uani 1 1 d . . . . .
O00C O 0.20917(18) 0.2549(2) -0.19370(12) 0.0321(5) Uani 1 1 d . . . . .
O00D O 0.25079(16) 0.2647(2) -0.01837(10) 0.0278(5) Uani 1 1 d . . . . .
O00E O 0.03915(17) 0.47224(19) 0.64727(11) 0.0269(5) Uani 1 1 d . . . . .
O00F O -0.11997(16) 0.5073(2) -0.16704(11) 0.0304(5) Uani 1 1 d . . . . .
O00G O 0.36142(15) 0.5064(2) 0.02468(10) 0.0281(5) Uani 1 1 d . . . . .
O00H O 0.45993(18) 0.5514(2) 0.67338(13) 0.0348(6) Uani 1 1 d . . . . .
O00I O 0.39898(18) 0.7223(2) 0.70759(13) 0.0391(6) Uani 1 1 d . . . . .
N00J N 0.40719(18) 0.6597(2) 0.41501(11) 0.0164(5) Uani 1 1 d . . . . .
N00K N 0.49429(18) 0.3390(2) 0.08787(12) 0.0169(5) Uani 1 1 d . . . . .
C00L C 0.4181(2) 0.2576(3) 0.09994(13) 0.0179(6) Uani 1 1 d . . . . .
C00M C 0.3213(2) 0.7441(2) 0.39667(13) 0.0168(6) Uani 1 1 d . . . . .
C00N C 0.1770(2) 0.7023(3) 0.48557(14) 0.0190(6) Uani 1 1 d . . . . .
C00O C -0.1250(2) 0.1938(3) -0.11195(14) 0.0209(6) Uani 1 1 d . . . . .
H00O H -0.075375 0.132304 -0.088662 0.025 Uiso 1 1 calc R U . . .
C00P C 0.1855(2) 0.3005(3) 0.01031(15) 0.0203(6) Uani 1 1 d . . . . .
C00Q C 0.3258(2) 0.3089(2) 0.12489(14) 0.0175(6) Uani 1 1 d . . . . .
C00R C 0.5257(2) 0.7006(3) 0.44011(14) 0.0173(5) Uani 1 1 d . . . . .
H00R H 0.538690 0.741395 0.484621 0.021 Uiso 1 1 calc R U . . .
C00S C 0.1593(2) 0.6792(3) 0.30163(14) 0.0199(6) Uani 1 1 d . . . . .
H00S H 0.206885 0.688691 0.273770 0.024 Uiso 1 1 calc R U . . .
C00T C 0.5851(2) 0.2947(3) 0.06159(14) 0.0176(6) Uani 1 1 d . . . . .
H00T H 0.551221 0.257607 0.016266 0.021 Uiso 1 1 calc R U . . .
C00U C 0.2039(2) 0.3611(3) -0.18320(14) 0.0207(6) Uani 1 1 d . . . . .
C00V C 0.1466(2) 0.6640(3) 0.59176(13) 0.0182(6) Uani 1 1 d . . . . .
H00V H 0.202962 0.730049 0.607713 0.022 Uiso 1 1 calc R U . . .
C00W C 0.1313(2) 0.6817(3) 0.41165(14) 0.0177(6) Uani 1 1 d . . . . .
C00X C -0.0806(2) 0.3056(3) -0.12039(14) 0.0174(5) Uani 1 1 d . . . . .
C00Y C 0.2137(2) 0.3205(3) 0.08420(14) 0.0185(6) Uani 1 1 d . . . . .
C00Z C -0.1550(2) 0.3947(3) -0.15503(15) 0.0214(6) Uani 1 1 d . . . . .
C010 C 0.0465(2) 0.6838(3) 0.61802(13) 0.0189(6) Uani 1 1 d . . . . .
C011 C 0.1602(2) 0.3828(3) 0.18156(15) 0.0241(6) Uani 1 1 d . . . . .
H011 H 0.103527 0.405047 0.201452 0.029 Uiso 1 1 calc R U . . .
C012 C 0.3543(2) 0.3388(3) 0.19258(14) 0.0203(6) Uani 1 1 d . . . . .
H012 H 0.430601 0.333573 0.219721 0.024 Uiso 1 1 calc R U . . .
C013 C 0.1309(2) 0.3570(3) 0.11377(15) 0.0210(6) Uani 1 1 d . . . . .
H013 H 0.054584 0.363911 0.086912 0.025 Uiso 1 1 calc R U . . .
C014 C 0.3843(2) 0.6182(3) 0.69165(15) 0.0244(7) Uani 1 1 d . . . . .
C015 C 0.0193(2) 0.6464(3) 0.38235(15) 0.0200(6) Uani 1 1 d . . . . .
H015 H -0.028380 0.633543 0.409883 0.024 Uiso 1 1 calc R U . . .
C016 C 0.2720(2) 0.3764(3) 0.22100(15) 0.0233(6) Uani 1 1 d . . . . .
H016 H 0.292134 0.397637 0.267272 0.028 Uiso 1 1 calc R U . . .
C017 C -0.0224(2) 0.6302(3) 0.31337(15) 0.0221(6) Uani 1 1 d . . . . .
H017 H -0.098896 0.607601 0.293579 0.026 Uiso 1 1 calc R U . . .
C018 C 0.6571(2) 0.4048(3) 0.05497(15) 0.0196(6) Uani 1 1 d . . . . .
C019 C 0.2021(2) 0.6978(2) 0.37076(14) 0.0173(5) Uani 1 1 d . . . . .
C01A C -0.0004(2) 0.5883(3) 0.64383(14) 0.0212(6) Uani 1 1 d . . . . .
C01B C -0.3112(2) 0.2594(3) -0.17143(15) 0.0244(6) Uani 1 1 d . . . . .
H01P H -0.389724 0.243652 -0.188739 0.029 Uiso 1 1 calc R U . . .
C01C C 0.0979(2) 0.4325(3) -0.18942(15) 0.0224(6) Uani 1 1 d . . . . .
H01Q H 0.032642 0.390529 -0.220445 0.027 Uiso 1 1 calc R U . . .
H01R H 0.104439 0.512822 -0.208619 0.027 Uiso 1 1 calc R U . . .
C01D C 0.0474(2) 0.6469(3) 0.27338(14) 0.0221(6) Uani 1 1 d . . . . .
H01D H 0.018425 0.636049 0.226072 0.027 Uiso 1 1 calc R U . . .
C01E C -0.2702(2) 0.3704(3) -0.18120(16) 0.0253(7) Uani 1 1 d . . . . .
H01S H -0.319952 0.430745 -0.205693 0.030 Uiso 1 1 calc R U . . .
C01F C 0.5682(2) 0.7825(3) 0.39254(15) 0.0205(6) Uani 1 1 d . . . . .
H01A H 0.512283 0.787883 0.347406 0.025 Uiso 1 1 calc R U . . .
H01B H 0.585996 0.864546 0.411345 0.025 Uiso 1 1 calc R U . . .
C01G C 0.7579(2) 0.4017(3) 0.12172(16) 0.0230(6) Uani 1 1 d . . . . .
C01H C 0.6012(2) 0.5865(3) 0.44880(14) 0.0177(6) Uani 1 1 d . . . . .
C01I C -0.1328(2) 0.7224(3) 0.66998(16) 0.0284(7) Uani 1 1 d . . . . .
H01I H -0.194139 0.735654 0.687585 0.034 Uiso 1 1 calc R U . . .
C01J C 0.6755(2) 0.7152(3) 0.38995(15) 0.0200(6) Uani 1 1 d . . . . .
H01J H 0.707316 0.743689 0.353787 0.024 Uiso 1 1 calc R U . . .
C01K C 0.0017(2) 0.7983(3) 0.61882(15) 0.0246(6) Uani 1 1 d . . . . .
H01K H 0.033413 0.864148 0.601582 0.030 Uiso 1 1 calc R U . . .
C01L C 0.0783(2) 0.4477(3) -0.12030(15) 0.0218(6) Uani 1 1 d . . . . .
H01U H 0.150453 0.475345 -0.087513 0.026 Uiso 1 1 calc R U . . .
C01M C 0.0451(2) 0.3276(3) -0.09511(13) 0.0188(6) Uani 1 1 d . . . . .
H01W H 0.085539 0.260217 -0.109935 0.023 Uiso 1 1 calc R U . . .
C01N C 0.6711(2) 0.2061(3) 0.10691(15) 0.0211(6) Uani 1 1 d . . . . .
H01X H 0.659903 0.198329 0.151875 0.025 Uiso 1 1 calc R U . . .
H01Y H 0.666323 0.125476 0.085953 0.025 Uiso 1 1 calc R U . . .
C01O C 0.5407(2) 0.5549(3) 0.31777(15) 0.0244(6) Uani 1 1 d . . . . .
H01C H 0.517923 0.470399 0.318011 0.037 Uiso 1 1 calc R U . . .
H01E H 0.567359 0.569624 0.278661 0.037 Uiso 1 1 calc R U . . .
H01F H 0.475971 0.607152 0.315297 0.037 Uiso 1 1 calc R U . . .
C01P C 0.7124(2) 0.6239(3) 0.50131(15) 0.0232(6) Uani 1 1 d . . . . .
H01G H 0.764114 0.554484 0.515257 0.028 Uiso 1 1 calc R U . . .
H01H H 0.698565 0.660170 0.541581 0.028 Uiso 1 1 calc R U . . .
C01Q C -0.2390(2) 0.1691(3) -0.13632(15) 0.0242(6) Uani 1 1 d . . . . .
H01Z H -0.267568 0.092434 -0.129361 0.029 Uiso 1 1 calc R U . . .
C01R C -0.0123(2) 0.5407(3) -0.12149(18) 0.0298(7) Uani 1 1 d . . . . .
H01 H -0.019327 0.549622 -0.075584 0.036 Uiso 1 1 calc R U . . .
H H 0.010686 0.619674 -0.135267 0.036 Uiso 1 1 calc R U . . .
C01S C 0.6359(2) 0.5824(3) 0.38257(14) 0.0191(6) Uani 1 1 d . . . . .
C01T C -0.0897(2) 0.6076(3) 0.67052(15) 0.0257(7) Uani 1 1 d . . . . .
H01T H -0.120490 0.542402 0.688843 0.031 Uiso 1 1 calc R U . . .
C01U C 0.2798(2) 0.5461(3) 0.68690(15) 0.0260(7) Uani 1 1 d . . . . .
H01L H 0.238915 0.582785 0.716165 0.031 Uiso 1 1 calc R U . . .
H01M H 0.301313 0.463071 0.703055 0.031 Uiso 1 1 calc R U . . .
C01V C 0.2019(2) 0.5418(3) 0.61381(14) 0.0205(6) Uani 1 1 d . . . . .
H01V H 0.248408 0.520388 0.583701 0.025 Uiso 1 1 calc R U . . .
C01W C 0.7298(2) 0.4254(3) 0.18752(15) 0.0283(7) Uani 1 1 d . . . . .
H1 H 0.714483 0.511435 0.190959 0.043 Uiso 1 1 calc R U . . .
HA H 0.793898 0.401519 0.225778 0.043 Uiso 1 1 calc R U . . .
HB H 0.663209 0.378547 0.187889 0.043 Uiso 1 1 calc R U . . .
C01X C 0.1091(2) 0.4475(3) 0.60466(17) 0.0257(7) Uani 1 1 d . . . . .
H01N H 0.061876 0.446705 0.557049 0.031 Uiso 1 1 calc R U . . .
H01O H 0.143700 0.366825 0.615573 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.7838(2) 0.2687(3) 0.11114(15) 0.0231(6) Uani 1 1 d . . . . .
H2 H 0.849910 0.235510 0.146872 0.028 Uiso 1 1 calc R U . . .
C01Z C 0.7140(2) 0.3670(3) 0.00168(16) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.754384 0.435312 -0.011207 0.031 Uiso 1 1 calc R U . . .
HC H 0.658428 0.334132 -0.039087 0.031 Uiso 1 1 calc R U . . .
C020 C 0.7297(2) 0.4913(3) 0.38475(16) 0.0279(7) Uani 1 1 d . . . . .
H02A H 0.796007 0.509929 0.422789 0.042 Uiso 1 1 calc R U . . .
H02B H 0.749784 0.495830 0.342729 0.042 Uiso 1 1 calc R U . . .
H02C H 0.703146 0.409811 0.390115 0.042 Uiso 1 1 calc R U . . .
C021 C 0.5823(2) 0.5158(3) 0.04042(16) 0.0246(6) Uani 1 1 d . . . . .
H02K H 0.552874 0.529501 -0.008712 0.030 Uiso 1 1 calc R U . . .
H02L H 0.625667 0.587759 0.061481 0.030 Uiso 1 1 calc R U . . .
C022 C 0.5384(2) 0.4808(3) 0.46612(15) 0.0227(6) Uani 1 1 d . . . . .
H02D H 0.561273 0.468639 0.515469 0.027 Uiso 1 1 calc R U . . .
H02E H 0.555683 0.406414 0.444859 0.027 Uiso 1 1 calc R U . . .
C023 C 0.7978(2) 0.2673(3) 0.04004(16) 0.0264(7) Uani 1 1 d . . . . .
H02M H 0.777594 0.187634 0.018442 0.032 Uiso 1 1 calc R U . . .
H02N H 0.876222 0.287040 0.041550 0.032 Uiso 1 1 calc R U . . .
C024 C 0.7601(2) 0.7184(3) 0.46179(15) 0.0234(6) Uani 1 1 d . . . . .
H02F H 0.762785 0.799518 0.482003 0.028 Uiso 1 1 calc R U . . .
H02G H 0.836804 0.695882 0.461065 0.028 Uiso 1 1 calc R U . . .
C025 C 0.4029(3) 0.3708(3) -0.14770(19) 0.0350(8) Uani 1 1 d . . . . .
H02O H 0.404043 0.322330 -0.186855 0.052 Uiso 1 1 calc R U . . .
H02P H 0.413871 0.318126 -0.108462 0.052 Uiso 1 1 calc R U . . .
H02Q H 0.463478 0.430667 -0.138506 0.052 Uiso 1 1 calc R U . . .
C026 C -0.0878(3) 0.8190(3) 0.64404(17) 0.0306(7) Uani 1 1 d . . . . .
H026 H -0.117949 0.897726 0.643633 0.037 Uiso 1 1 calc R U . . .
C027 C 0.8527(2) 0.4894(3) 0.11984(19) 0.0357(8) Uani 1 1 d . . . . .
H02R H 0.873775 0.476102 0.078622 0.054 Uiso 1 1 calc R U . . .
H02S H 0.918399 0.475565 0.159116 0.054 Uiso 1 1 calc R U . . .
H02T H 0.826413 0.572514 0.120590 0.054 Uiso 1 1 calc R U . . .
C028 C 0.5603(3) 0.6120(3) 0.6690(2) 0.0436(10) Uani 1 1 d . . . . .
H02H H 0.538969 0.682193 0.639377 0.065 Uiso 1 1 calc R U . . .
H02I H 0.605172 0.556557 0.650810 0.065 Uiso 1 1 calc R U . . .
H02J H 0.604897 0.638521 0.714013 0.065 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
S01 O007 1.435(2) . ?
S01 O00B 1.428(2) . ?
S01 N00J 1.704(2) . ?
S01 C022 1.789(3) . ?
S02 O008 1.431(2) . ?
S02 O00G 1.4398(19) . ?
S02 N00K 1.704(2) . ?
S02 C021 1.788(3) . ?
O003 C00M 1.208(3) . ?
O004 C00L 1.212(4) . ?
O005 C00P 1.358(3) . ?
O005 C01M 1.462(3) . ?
O006 C00U 1.344(3) . ?
O006 C025 1.442(4) . ?
O009 C00N 1.349(3) . ?
O009 C00V 1.465(3) . ?
O00A C00N 1.212(3) . ?
O00C C00U 1.204(4) . ?
O00D C00P 1.209(3) . ?
O00E C01A 1.373(4) . ?
O00E C01X 1.441(3) . ?
O00F C00Z 1.371(4) . ?
O00F C01R 1.439(3) . ?
O00H C014 1.338(4) . ?
O00H C028 1.444(4) . ?
O00I C014 1.201(4) . ?
N00J C00M 1.386(3) . ?
N00J C00R 1.479(3) . ?
N00K C00L 1.384(3) . ?
N00K C00T 1.477(3) . ?
C00L C00Q 1.505(4) . ?
C00M C019 1.507(4) . ?
C00N C00W 1.491(4) . ?
C00O C00X 1.390(4) . ?
C00O C01Q 1.382(4) . ?
C00P C00Y 1.489(4) . ?
C00Q C00Y 1.404(4) . ?
C00Q C012 1.387(4) . ?
C00R C01F 1.548(4) . ?
C00R C01H 1.555(4) . ?
C00S C019 1.393(4) . ?
C00S C01D 1.385(4) . ?
C00T C018 1.544(4) . ?
C00T C01N 1.548(4) . ?
C00U C01C 1.509(4) . ?
C00V C010 1.516(4) . ?
C00V C01V 1.528(4) . ?
C00W C015 1.398(4) . ?
C00W C019 1.406(4) . ?
C00X C00Z 1.398(4) . ?
C00X C01M 1.512(3) . ?
C00Y C013 1.406(4) . ?
C00Z C01E 1.398(4) . ?
C010 C01A 1.392(4) . ?
C010 C01K 1.390(4) . ?
C011 C013 1.378(4) . ?
C011 C016 1.389(4) . ?
C012 C016 1.389(4) . ?
C014 C01U 1.503(4) . ?
C015 C017 1.385(4) . ?
C017 C01D 1.382(4) . ?
C018 C01G 1.570(4) . ?
C018 C01Z 1.541(4) . ?
C018 C021 1.518(4) . ?
C01A C01T 1.398(4) . ?
C01B C01E 1.372(4) . ?
C01B C01Q 1.397(4) . ?
C01C C01L 1.539(4) . ?
C01F C01J 1.544(4) . ?
C01G C01W 1.533(4) . ?
C01G C01Y 1.540(4) . ?
C01G C027 1.538(4) . ?
C01H C01P 1.542(4) . ?
C01H C01S 1.563(4) . ?
C01H C022 1.510(4) . ?
C01I C01T 1.381(5) . ?
C01I C026 1.390(5) . ?
C01J C01S 1.547(4) . ?
C01J C024 1.551(4) . ?
C01K C026 1.383(4) . ?
C01L C01M 1.533(4) . ?
C01L C01R 1.522(4) . ?
C01N C01Y 1.543(4) . ?
C01O C01S 1.537(4) . ?
C01P C024 1.555(4) . ?
C01S C020 1.534(4) . ?
C01U C01V 1.542(4) . ?
C01V C01X 1.526(4) . ?
C01Y C023 1.541(4) . ?
C01Z C023 1.565(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
O007 S01 N00J 110.51(12) . . ?
O007 S01 C022 110.39(13) . . ?
O00B S01 O007 116.94(13) . . ?
O00B S01 N00J 109.38(12) . . ?
O00B S01 C022 111.98(14) . . ?
N00J S01 C022 95.59(12) . . ?
O008 S02 O00G 117.24(13) . . ?
O008 S02 N00K 109.65(12) . . ?
O008 S02 C021 111.85(14) . . ?
O00G S02 N00K 109.52(12) . . ?
O00G S02 C021 111.03(13) . . ?
N00K S02 C021 95.34(13) . . ?
C00P O005 C01M 115.2(2) . . ?
C00U O006 C025 116.0(2) . . ?
C00N O009 C00V 116.1(2) . . ?
C01A O00E C01X 114.7(2) . . ?
C00Z O00F C01R 113.5(2) . . ?
C014 O00H C028 116.9(3) . . ?
C00M N00J S01 125.00(18) . . ?
C00M N00J C00R 119.6(2) . . ?
C00R N00J S01 112.57(17) . . ?
C00L N00K S02 124.18(18) . . ?
C00L N00K C00T 119.3(2) . . ?
C00T N00K S02 113.16(18) . . ?
O004 C00L N00K 121.1(3) . . ?
O004 C00L C00Q 121.8(3) . . ?
N00K C00L C00Q 116.7(2) . . ?
O003 C00M N00J 121.1(2) . . ?
O003 C00M C019 120.9(2) . . ?
N00J C00M C019 117.5(2) . . ?
O009 C00N C00W 111.4(2) . . ?
O00A C00N O009 124.4(3) . . ?
O00A C00N C00W 124.2(3) . . ?
C01Q C00O C00X 122.1(3) . . ?
O005 C00P C00Y 111.3(2) . . ?
O00D C00P O005 123.7(3) . . ?
O00D C00P C00Y 125.0(2) . . ?
C00Y C00Q C00L 123.2(3) . . ?
C012 C00Q C00L 116.8(2) . . ?
C012 C00Q C00Y 119.8(3) . . ?
N00J C00R C01F 116.6(2) . . ?
N00J C00R C01H 107.0(2) . . ?
C01F C00R C01H 104.1(2) . . ?
C01D C00S C019 120.2(3) . . ?
N00K C00T C018 107.3(2) . . ?
N00K C00T C01N 116.8(2) . . ?
C018 C00T C01N 104.1(2) . . ?
O006 C00U C01C 110.8(3) . . ?
O00C C00U O006 122.8(3) . . ?
O00C C00U C01C 126.3(3) . . ?
O009 C00V C010 107.4(2) . . ?
O009 C00V C01V 107.9(2) . . ?
C010 C00V C01V 111.3(2) . . ?
C015 C00W C00N 121.1(3) . . ?
C015 C00W C019 119.5(3) . . ?
C019 C00W C00N 119.4(2) . . ?
C00O C00X C00Z 118.1(2) . . ?
C00O C00X C01M 120.5(2) . . ?
C00Z C00X C01M 121.3(3) . . ?
C00Q C00Y C00P 119.7(3) . . ?
C00Q C00Y C013 119.1(3) . . ?
C013 C00Y C00P 121.1(2) . . ?
O00F C00Z C00X 122.9(3) . . ?
O00F C00Z C01E 116.6(3) . . ?
C00X C00Z C01E 120.5(3) . . ?
C01A C010 C00V 120.8(3) . . ?
C01K C010 C00V 120.8(3) . . ?
C01K C010 C01A 118.4(3) . . ?
C013 C011 C016 120.4(3) . . ?
C00Q C012 C016 120.5(2) . . ?
C011 C013 C00Y 120.2(3) . . ?
O00H C014 C01U 110.7(3) . . ?
O00I C014 O00H 123.4(3) . . ?
O00I C014 C01U 125.9(3) . . ?
C017 C015 C00W 120.3(3) . . ?
C011 C016 C012 119.8(3) . . ?
C01D C017 C015 119.9(3) . . ?
C00T C018 C01G 103.6(2) . . ?
C01Z C018 C00T 104.6(2) . . ?
C01Z C018 C01G 102.4(2) . . ?
C021 C018 C00T 108.8(2) . . ?
C021 C018 C01G 118.3(2) . . ?
C021 C018 C01Z 117.5(2) . . ?
C00S C019 C00M 116.9(2) . . ?
C00S C019 C00W 119.4(2) . . ?
C00W C019 C00M 123.5(2) . . ?
O00E C01A C010 123.4(3) . . ?
O00E C01A C01T 115.9(3) . . ?
C010 C01A C01T 120.7(3) . . ?
C01E C01B C01Q 120.8(3) . . ?
C00U C01C C01L 110.8(2) . . ?
C017 C01D C00S 120.6(3) . . ?
C01B C01E C00Z 119.9(3) . . ?
C01J C01F C00R 101.6(2) . . ?
C01W C01G C018 116.9(2) . . ?
C01W C01G C01Y 113.9(3) . . ?
C01W C01G C027 107.1(2) . . ?
C01Y C01G C018 92.3(2) . . ?
C027 C01G C018 112.3(3) . . ?
C027 C01G C01Y 114.1(2) . . ?
C00R C01H C01S 103.7(2) . . ?
C01P C01H C00R 104.2(2) . . ?
C01P C01H C01S 102.0(2) . . ?
C022 C01H C00R 108.9(2) . . ?
C022 C01H C01P 117.2(2) . . ?
C022 C01H C01S 119.1(2) . . ?
C01T C01I C026 120.9(3) . . ?
C01F C01J C01S 102.2(2) . . ?
C01F C01J C024 107.4(2) . . ?
C01S C01J C024 102.8(2) . . ?
C026 C01K C010 121.8(3) . . ?
C01M C01L C01C 111.0(2) . . ?
C01R C01L C01C 112.5(3) . . ?
C01R C01L C01M 108.8(2) . . ?
O005 C01M C00X 107.1(2) . . ?
O005 C01M C01L 109.1(2) . . ?
C00X C01M C01L 112.1(2) . . ?
C01Y C01N C00T 101.5(2) . . ?
C01H C01P C024 102.1(2) . . ?
C00O C01Q C01B 118.6(3) . . ?
O00F C01R C01L 111.9(2) . . ?
C01J C01S C01H 92.8(2) . . ?
C01O C01S C01H 115.9(2) . . ?
C01O C01S C01J 114.6(2) . . ?
C020 C01S C01H 113.6(2) . . ?
C020 C01S C01J 114.1(2) . . ?
C020 C01S C01O 105.9(2) . . ?
C01I C01T C01A 119.4(3) . . ?
C014 C01U C01V 111.0(2) . . ?
C00V C01V C01U 111.3(2) . . ?
C01X C01V C00V 108.4(2) . . ?
C01X C01V C01U 111.9(2) . . ?
O00E C01X C01V 111.4(2) . . ?
C01G C01Y C01N 102.4(2) . . ?
C01G C01Y C023 103.6(3) . . ?
C023 C01Y C01N 107.5(2) . . ?
C018 C01Z C023 101.7(2) . . ?
C018 C021 S02 107.2(2) . . ?
C01H C022 S01 107.70(19) . . ?
C01Y C023 C01Z 103.5(2) . . ?
C01J C024 C01P 103.8(2) . . ?
C01K C026 C01I 118.8(3) . . ?




