# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     ?
_publ_contact_author_email       tangbenz@ust.hk
_publ_contact_author_phone       ?
_publ_contact_author_name        'Ben Zhong Tang'
loop_
_publ_author_name
'Sijie Chen'
'Jianzhao Liu'
'Yang Liu'
'Huimin Su'
'Yuning Hong'
C.K.W.Jim
R.T.K.Kwok
'Na Zhao'
'Wei Qin'
J.W.P.Lam
'Kam Sing Wong'
'Ben Tang'

data_jie1cult
_database_code_depnum_ccdc_archive 'CCDC 852961'
#TrackingRef 'web_deposit_cif_file_0_SijieChen_1320676591.jie1cult.cif'

_audit_creation_date             2011-10-19
_audit_creation_method           
;
Olex2 1.1-beta
(compiled Sep 28 2011 20:31:00, GUI svn.r3868)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C48 H43 N O3 S, (CCH2)0.1, (C2H5OH)0.9'
_chemical_formula_sum            'C49.90 H48.60 Cl0.20 N O3.90 S'
_chemical_formula_weight         763.85
_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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

_space_group_IT_number           14

_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1837(12)
_cell_length_b                   9.1091(5)
_cell_length_c                   23.0754(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.794(7)
_cell_angle_gamma                90.00
_cell_volume                     3966.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1051
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5198
_cell_measurement_theta_min      5.0099
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.1412
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12802
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.01
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega 38.00 63.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 25

#__ type_ start__ end____ width___ exp.time_
2 omega -17.00 47.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -108.0000 26.0000 64

#__ type_ start__ end____ width___ exp.time_
3 omega -99.00 -18.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 30.0000 81

#__ type_ start__ end____ width___ exp.time_
4 omega 79.00 127.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 108.0000 153.0000 48

#__ type_ start__ end____ width___ exp.time_
5 omega 26.00 125.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
6 omega 41.00 143.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 120.0000 102

#__ type_ start__ end____ width___ exp.time_
7 omega 35.00 134.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 178.0000 30.0000 99

#__ type_ start__ end____ width___ exp.time_
8 omega 38.00 72.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 120.0000 34

#__ type_ start__ end____ width___ exp.time_
9 omega 40.00 71.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 0.0000 31

#__ type_ start__ end____ width___ exp.time_
10 omega 38.00 71.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -30.0000 33

#__ type_ start__ end____ width___ exp.time_
11 omega 37.00 62.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -60.0000 25

#__ type_ start__ end____ width___ exp.time_
12 omega 37.00 69.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -90.0000 32

#__ type_ start__ end____ width___ exp.time_
13 omega 54.00 148.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -30.0000 94
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0150798000
_diffrn_orient_matrix_UB_12      0.1625702000
_diffrn_orient_matrix_UB_13      -0.0182586000
_diffrn_orient_matrix_UB_21      0.0066455000
_diffrn_orient_matrix_UB_22      0.0373033000
_diffrn_orient_matrix_UB_23      0.0669534000
_diffrn_orient_matrix_UB_31      0.0799728000
_diffrn_orient_matrix_UB_32      0.0277406000
_diffrn_orient_matrix_UB_33      0.0169599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_current           0.04
_diffrn_source_voltage           50000
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3363
_reflns_number_total             6913
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
calc
[0.00000+1.00000exp(0.95(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0180P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1651
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37462(6) 0.44856(15) 0.62665(6) 0.0603(3) Uani 1 1 d . . .
O1 O 0.3202(2) 0.3439(4) 0.6224(2) 0.0904(13) Uani 1 1 d . . .
O2 O 0.3512(2) 0.5969(4) 0.6330(2) 0.0890(13) Uani 1 1 d . . .
O3 O 0.4053(2) 0.4370(5) 0.57931(16) 0.0954(15) Uani 1 1 d . . .
N1 N 0.60990(18) 0.2348(4) 0.63068(16) 0.0529(9) Uani 1 1 d . . .
C1 C 0.5981(2) 0.2286(5) 0.5703(2) 0.0497(11) Uani 1 1 d . . .
C2 C 0.6620(2) 0.1610(5) 0.5600(2) 0.0456(10) Uani 1 1 d . . .
C3 C 0.7109(2) 0.1346(5) 0.6259(2) 0.0487(10) Uani 1 1 d . . .
C4 C 0.7798(2) 0.0855(5) 0.6489(2) 0.0596(12) Uani 1 1 d . . .
H4 H 0.8052 0.0651 0.6221 0.072 Uiso 1 1 calc R . .
C5 C 0.8113(3) 0.0667(5) 0.7128(2) 0.0680(15) Uani 1 1 d . . .
H5 H 0.8587 0.0323 0.7299 0.082 Uiso 1 1 calc R . .
C6 C 0.7749(3) 0.0969(5) 0.7512(2) 0.0631(13) Uani 1 1 d . . .
H6 H 0.7975 0.0796 0.7944 0.076 Uiso 1 1 calc R . .
C7 C 0.7066(2) 0.1517(5) 0.7301(2) 0.0592(12) Uani 1 1 d . . .
H7 H 0.6817 0.1743 0.7571 0.071 Uiso 1 1 calc R . .
C8 C 0.6769(2) 0.1712(5) 0.6656(2) 0.0502(11) Uani 1 1 d . . .
C9 C 0.6938(2) 0.2631(5) 0.5240(2) 0.0521(11) Uani 1 1 d . . .
H9A H 0.7040 0.3589 0.5446 0.078 Uiso 1 1 calc R . .
H9B H 0.6600 0.2754 0.4816 0.078 Uiso 1 1 calc R . .
H9C H 0.7378 0.2202 0.5227 0.078 Uiso 1 1 calc R . .
C10 C 0.6418(2) 0.0112(5) 0.5275(2) 0.0609(13) Uani 1 1 d . . .
H10A H 0.6112 0.0264 0.4842 0.091 Uiso 1 1 calc R . .
H10B H 0.6165 -0.0472 0.5487 0.091 Uiso 1 1 calc R . .
H10C H 0.6849 -0.0409 0.5290 0.091 Uiso 1 1 calc R . .
C11 C 0.5631(2) 0.3056(5) 0.6603(2) 0.0558(12) Uani 1 1 d . . .
H11A H 0.5400 0.3932 0.6361 0.067 Uiso 1 1 calc R . .
H11B H 0.5917 0.3377 0.7028 0.067 Uiso 1 1 calc R . .
C12 C 0.5078(2) 0.1983(5) 0.6626(2) 0.0557(11) Uani 1 1 d . . .
H12A H 0.5299 0.1018 0.6772 0.067 Uiso 1 1 calc R . .
H12B H 0.4718 0.1854 0.6206 0.067 Uiso 1 1 calc R . .
C13 C 0.4718(3) 0.2567(6) 0.7072(2) 0.0625(13) Uani 1 1 d . . .
H13A H 0.4316 0.1908 0.7039 0.075 Uiso 1 1 calc R . .
H13B H 0.5063 0.2477 0.7501 0.075 Uiso 1 1 calc R . .
C14 C 0.4445(3) 0.4110(5) 0.6986(2) 0.0591(12) Uani 1 1 d . . .
H14A H 0.4845 0.4778 0.7024 0.071 Uiso 1 1 calc R . .
H14B H 0.4274 0.4346 0.7328 0.071 Uiso 1 1 calc R . .
C21 C 0.5321(2) 0.2769(5) 0.52564(19) 0.0480(11) Uani 1 1 d . . .
H21 H 0.4985 0.3210 0.5403 0.058 Uiso 1 1 calc R . .
C22 C 0.5155(2) 0.2632(5) 0.4646(2) 0.0494(11) Uani 1 1 d . . .
H22 H 0.5513 0.2275 0.4505 0.059 Uiso 1 1 calc R . .
C23 C 0.4465(2) 0.2985(5) 0.41717(19) 0.0444(10) Uani 1 1 d . . .
C24 C 0.4342(2) 0.2546(5) 0.35624(19) 0.0477(10) Uani 1 1 d . . .
H24 H 0.4706 0.2069 0.3462 0.057 Uiso 1 1 calc R . .
C25 C 0.3692(2) 0.2805(5) 0.31078(19) 0.0497(11) Uani 1 1 d . . .
H25 H 0.3611 0.2475 0.2698 0.060 Uiso 1 1 calc R . .
C26 C 0.31554(19) 0.3530(4) 0.32308(18) 0.0404(9) Uani 1 1 d . . .
C27 C 0.32834(19) 0.3951(4) 0.38474(19) 0.0416(9) Uani 1 1 d . . .
H27 H 0.2920 0.4431 0.3948 0.050 Uiso 1 1 calc R . .
C28 C 0.3928(2) 0.3680(5) 0.43098(19) 0.0442(10) Uani 1 1 d . . .
H28 H 0.4004 0.3970 0.4724 0.053 Uiso 1 1 calc R . .
C30 C 0.0412(2) 0.4746(5) 0.13715(19) 0.0427(9) Uani 1 1 d . . .
C31 C 0.11553(19) 0.4504(4) 0.18094(18) 0.0385(9) Uani 1 1 d . . .
C32 C 0.1510(2) 0.3204(5) 0.17959(18) 0.0432(9) Uani 1 1 d . . .
H32 H 0.1302 0.2513 0.1474 0.052 Uiso 1 1 calc R . .
C33 C 0.2157(2) 0.2906(5) 0.22423(18) 0.0427(9) Uani 1 1 d . . .
H33 H 0.2397 0.2026 0.2216 0.051 Uiso 1 1 calc R . .
C34 C 0.24729(19) 0.3882(4) 0.27397(18) 0.0385(9) Uani 1 1 d . . .
C35 C 0.2113(2) 0.5176(4) 0.27416(18) 0.0413(9) Uani 1 1 d . . .
H35 H 0.2309 0.5858 0.3069 0.050 Uiso 1 1 calc R . .
C36 C 0.1472(2) 0.5500(5) 0.22763(18) 0.0415(9) Uani 1 1 d . . .
H36 H 0.126(2) 0.644(4) 0.2306(19) 0.050 Uiso 1 1 d . . .
C40 C 0.0185(2) 0.5989(5) 0.10271(19) 0.0433(9) Uani 1 1 d . . .
C41 C 0.0678(2) 0.7130(5) 0.09509(18) 0.0432(9) Uani 1 1 d . . .
C42 C 0.0467(2) 0.8586(5) 0.0870(2) 0.0519(11) Uani 1 1 d . . .
H42 H 0.0014 0.8846 0.0877 0.062 Uiso 1 1 calc R . .
C43 C 0.0899(3) 0.9667(5) 0.0780(2) 0.0609(13) Uani 1 1 d . . .
H43 H 0.0741 1.0658 0.0726 0.073 Uiso 1 1 calc R . .
C44 C 0.1561(3) 0.9319(6) 0.0768(2) 0.0595(13) Uani 1 1 d . . .
H44 H 0.1863 1.0066 0.0715 0.071 Uiso 1 1 calc R . .
C45 C 0.1778(2) 0.7867(6) 0.0835(2) 0.0577(12) Uani 1 1 d . . .
H45 H 0.2231 0.7610 0.0826 0.069 Uiso 1 1 calc R . .
C46 C 0.1335(2) 0.6793(5) 0.09142(18) 0.0443(10) Uani 1 1 d . . .
H46 H 0.1483 0.5797 0.0945 0.053 Uiso 1 1 calc R . .
C51 C -0.0074(2) 0.3502(4) 0.13825(18) 0.0395(9) Uani 1 1 d . . .
C52 C 0.0022(2) 0.2792(5) 0.19397(19) 0.0474(10) Uani 1 1 d . . .
H52 H 0.0362 0.3159 0.2312 0.057 Uiso 1 1 calc R . .
C53 C -0.0369(2) 0.1565(5) 0.1962(2) 0.0556(11) Uani 1 1 d . . .
H53 H -0.0297 0.1102 0.2348 0.067 Uiso 1 1 calc R . .
C54 C -0.0863(2) 0.1005(5) 0.1425(2) 0.0567(12) Uani 1 1 d . . .
H54 H -0.1132 0.0159 0.1440 0.068 Uiso 1 1 calc R . .
C55 C -0.0961(2) 0.1695(5) 0.0866(2) 0.0539(11) Uani 1 1 d . . .
H55 H -0.1299 0.1318 0.0495 0.065 Uiso 1 1 calc R . .
C56 C -0.0570(2) 0.2933(5) 0.08430(19) 0.0475(10) Uani 1 1 d . . .
H56 H -0.0642 0.3394 0.0456 0.057 Uiso 1 1 calc R . .
C61 C -0.0583(2) 0.6356(5) 0.07473(19) 0.0428(9) Uani 1 1 d . . .
C62 C -0.0979(2) 0.6655(5) 0.1117(2) 0.0537(11) Uani 1 1 d . . .
H62 H -0.0770 0.6508 0.1552 0.064 Uiso 1 1 calc R . .
C63 C -0.1667(2) 0.7161(5) 0.0871(2) 0.0588(12) Uani 1 1 d . . .
H63 H -0.1920 0.7393 0.1136 0.071 Uiso 1 1 calc R . .
C64 C -0.1988(2) 0.7331(5) 0.0231(3) 0.0613(13) Uani 1 1 d . . .
H64 H -0.2463 0.7670 0.0055 0.074 Uiso 1 1 calc R . .
C65 C -0.1610(2) 0.7004(5) -0.0143(2) 0.0593(12) Uani 1 1 d . . .
H65 H -0.1830 0.7100 -0.0580 0.071 Uiso 1 1 calc R . .
C66 C -0.0910(2) 0.6536(5) 0.0105(2) 0.0502(10) Uani 1 1 d . . .
H66 H -0.0653 0.6337 -0.0160 0.060 Uiso 1 1 calc R . .
Cl1S Cl 0.2972(15) 1.036(3) 0.6584(13) 0.139(11) Uiso 0.10 1 d PD A 3
Cl2S Cl 0.4115(9) 0.8533(19) 0.6550(8) 0.074(4) Uiso 0.10 1 d PD A 3
O2S O 0.4057(3) 0.8795(7) 0.6274(3) 0.0572(15) Uiso 0.65 1 d P A 1
O3S O 0.2988(7) 1.0515(16) 0.6314(7) 0.057(3) Uiso 0.25 1 d P A 2
C1S C 0.3432(4) 0.9746(9) 0.6162(4) 0.116(3) Uiso 1 1 d D . .
C2S C 0.3185(5) 0.9727(10) 0.6696(4) 0.066(2) Uiso 0.65 1 d PD A 1
C3S C 0.3924(16) 0.833(3) 0.6309(19) 0.091(11) Uiso 0.25 1 d PD A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0552(6) 0.0662(8) 0.0585(7) 0.0063(7) 0.0191(5) 0.0128(6)
O1 0.065(2) 0.085(3) 0.104(3) 0.002(3) 0.010(2) -0.011(2)
O2 0.095(3) 0.073(3) 0.104(3) 0.017(2) 0.043(3) 0.035(2)
O3 0.091(3) 0.147(4) 0.052(2) 0.026(2) 0.031(2) 0.054(3)
N1 0.0409(19) 0.069(3) 0.045(2) 0.005(2) 0.0107(15) 0.0069(18)
C1 0.042(2) 0.059(3) 0.046(2) 0.004(2) 0.0123(18) 0.000(2)
C2 0.038(2) 0.043(2) 0.052(2) 0.005(2) 0.0113(18) 0.0008(18)
C3 0.043(2) 0.048(3) 0.052(3) 0.005(2) 0.0125(19) 0.003(2)
C4 0.045(2) 0.062(3) 0.065(3) -0.002(3) 0.010(2) 0.006(2)
C5 0.050(3) 0.056(3) 0.078(4) 0.011(3) -0.001(2) 0.014(2)
C6 0.062(3) 0.053(3) 0.058(3) 0.007(3) 0.001(2) 0.000(2)
C7 0.052(3) 0.063(3) 0.054(3) 0.004(3) 0.008(2) -0.005(2)
C8 0.043(2) 0.049(3) 0.052(2) 0.007(2) 0.0084(19) 0.004(2)
C9 0.048(2) 0.055(3) 0.056(3) 0.004(2) 0.021(2) 0.006(2)
C10 0.054(3) 0.045(3) 0.074(3) -0.008(2) 0.011(2) -0.002(2)
C11 0.044(2) 0.068(3) 0.048(2) 0.004(2) 0.0080(19) 0.001(2)
C12 0.059(3) 0.055(3) 0.051(3) 0.001(2) 0.015(2) -0.001(2)
C13 0.067(3) 0.073(3) 0.049(3) 0.005(3) 0.023(2) 0.009(3)
C14 0.069(3) 0.066(3) 0.045(3) -0.001(2) 0.024(2) 0.013(3)
C21 0.038(2) 0.065(3) 0.041(2) 0.008(2) 0.0127(17) 0.009(2)
C22 0.038(2) 0.058(3) 0.051(2) 0.006(2) 0.0142(18) 0.008(2)
C23 0.038(2) 0.051(2) 0.045(2) 0.002(2) 0.0150(17) 0.0038(19)
C24 0.042(2) 0.059(3) 0.044(2) -0.003(2) 0.0173(18) 0.009(2)
C25 0.043(2) 0.065(3) 0.039(2) 0.001(2) 0.0113(17) 0.007(2)
C26 0.036(2) 0.041(2) 0.044(2) 0.0036(19) 0.0140(17) -0.0007(17)
C27 0.0353(19) 0.045(2) 0.045(2) -0.0007(19) 0.0150(16) 0.0017(17)
C28 0.043(2) 0.049(2) 0.041(2) 0.001(2) 0.0155(17) -0.0027(19)
C30 0.0380(19) 0.050(2) 0.040(2) 0.000(2) 0.0139(16) -0.0012(18)
C31 0.0340(18) 0.044(2) 0.037(2) 0.0039(18) 0.0121(15) -0.0006(17)
C32 0.040(2) 0.046(2) 0.038(2) -0.0052(19) 0.0077(16) -0.0064(18)
C33 0.041(2) 0.041(2) 0.045(2) -0.0077(19) 0.0130(17) 0.0010(18)
C34 0.0337(18) 0.042(2) 0.039(2) -0.0020(18) 0.0109(16) 0.0014(17)
C35 0.041(2) 0.039(2) 0.041(2) -0.0029(19) 0.0113(17) -0.0032(17)
C36 0.042(2) 0.042(2) 0.041(2) 0.0005(19) 0.0150(17) 0.0042(18)
C40 0.043(2) 0.044(2) 0.043(2) 0.000(2) 0.0142(17) -0.0025(18)
C41 0.038(2) 0.046(2) 0.040(2) 0.0038(19) 0.0067(16) -0.0088(18)
C42 0.047(2) 0.053(3) 0.050(3) 0.001(2) 0.0095(19) -0.004(2)
C43 0.071(3) 0.046(3) 0.053(3) 0.003(2) 0.006(2) -0.007(2)
C44 0.064(3) 0.065(3) 0.042(2) 0.009(2) 0.010(2) -0.023(3)
C45 0.055(3) 0.076(3) 0.042(2) 0.003(2) 0.017(2) -0.015(3)
C46 0.045(2) 0.046(2) 0.039(2) 0.0049(19) 0.0123(17) -0.0078(19)
C51 0.0377(19) 0.036(2) 0.043(2) 0.0003(19) 0.0127(16) -0.0019(17)
C52 0.047(2) 0.056(3) 0.038(2) 0.003(2) 0.0143(18) -0.006(2)
C53 0.056(3) 0.062(3) 0.053(3) 0.010(2) 0.023(2) -0.006(2)
C54 0.052(3) 0.051(3) 0.073(3) -0.007(2) 0.029(2) -0.017(2)
C55 0.046(2) 0.059(3) 0.055(3) -0.012(2) 0.015(2) -0.014(2)
C56 0.045(2) 0.058(3) 0.039(2) 0.000(2) 0.0143(17) -0.003(2)
C61 0.038(2) 0.044(2) 0.045(2) 0.004(2) 0.0128(17) -0.0024(18)
C62 0.043(2) 0.056(3) 0.062(3) 0.010(2) 0.019(2) 0.000(2)
C63 0.049(2) 0.058(3) 0.075(3) 0.004(3) 0.028(2) 0.004(2)
C64 0.037(2) 0.053(3) 0.091(4) 0.015(3) 0.020(2) 0.001(2)
C65 0.050(3) 0.059(3) 0.059(3) 0.009(3) 0.008(2) -0.007(2)
C66 0.045(2) 0.051(3) 0.054(3) 0.006(2) 0.0161(19) -0.005(2)

_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 1.432(4) . ?
S1 O2 1.456(4) . ?
S1 O3 1.438(4) . ?
S1 C14 1.789(5) . ?
N1 C1 1.329(5) . ?
N1 C8 1.428(5) . ?
N1 C11 1.495(5) . ?
C1 C2 1.523(5) . ?
C1 C21 1.432(5) . ?
C2 C3 1.509(6) . ?
C2 C9 1.532(5) . ?
C2 C10 1.540(6) . ?
C3 C4 1.377(6) . ?
C3 C8 1.367(6) . ?
C4 C5 1.395(7) . ?
C5 C6 1.365(7) . ?
C6 C7 1.381(6) . ?
C7 C8 1.404(6) . ?
C11 C12 1.499(6) . ?
C12 C13 1.550(6) . ?
C13 C14 1.497(6) . ?
C21 C22 1.334(6) . ?
C22 C23 1.469(5) . ?
C23 C24 1.397(5) . ?
C23 C28 1.385(5) . ?
C24 C25 1.379(6) . ?
C25 C26 1.382(5) . ?
C26 C27 1.406(5) . ?
C26 C34 1.475(5) . ?
C27 C28 1.381(5) . ?
C30 C31 1.498(5) . ?
C30 C40 1.366(5) . ?
C30 C51 1.504(5) . ?
C31 C32 1.389(5) . ?
C31 C36 1.380(5) . ?
C32 C33 1.373(5) . ?
C33 C34 1.412(5) . ?
C34 C35 1.386(5) . ?
C35 C36 1.388(5) . ?
C40 C41 1.491(5) . ?
C40 C61 1.490(5) . ?
C41 C42 1.384(6) . ?
C41 C46 1.394(5) . ?
C42 C43 1.379(6) . ?
C43 C44 1.383(7) . ?
C44 C45 1.385(7) . ?
C45 C46 1.380(6) . ?
C51 C52 1.390(5) . ?
C51 C56 1.392(5) . ?
C52 C53 1.378(6) . ?
C53 C54 1.383(6) . ?
C54 C55 1.384(6) . ?
C55 C56 1.388(6) . ?
C61 C62 1.386(6) . ?
C61 C66 1.401(6) . ?
C62 C63 1.380(6) . ?
C63 C64 1.396(7) . ?
C64 C65 1.372(6) . ?
C65 C66 1.389(6) . ?
Cl1S C1S 1.660(17) . ?
Cl2S C1S 1.746(14) . ?
Cl2S C3S 0.58(4) . ?
O2S C1S 1.477(9) . ?
O2S C3S 0.53(4) . ?
O3S C1S 1.279(15) . ?
C1S C2S 1.483(10) . ?
C1S C3S 1.592(18) . ?

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 O2 110.9(3) . . ?
O1 S1 O3 115.2(3) . . ?
O1 S1 C14 105.6(2) . . ?
O2 S1 C14 105.2(2) . . ?
O3 S1 O2 112.8(3) . . ?
O3 S1 C14 106.3(2) . . ?
C1 N1 C8 110.9(4) . . ?
C1 N1 C11 126.1(4) . . ?
C8 N1 C11 122.8(4) . . ?
N1 C1 C2 109.5(4) . . ?
N1 C1 C21 121.1(4) . . ?
C21 C1 C2 129.4(4) . . ?
C1 C2 C9 112.3(4) . . ?
C1 C2 C10 110.0(4) . . ?
C3 C2 C1 101.2(3) . . ?
C3 C2 C9 113.2(4) . . ?
C3 C2 C10 108.4(4) . . ?
C9 C2 C10 111.3(4) . . ?
C4 C3 C2 130.5(4) . . ?
C8 C3 C2 109.5(4) . . ?
C8 C3 C4 120.0(4) . . ?
C3 C4 C5 117.7(5) . . ?
C6 C5 C4 121.0(5) . . ?
C5 C6 C7 122.9(5) . . ?
C6 C7 C8 114.6(5) . . ?
C3 C8 N1 108.7(4) . . ?
C3 C8 C7 123.6(4) . . ?
C7 C8 N1 127.8(4) . . ?
N1 C11 C12 109.5(4) . . ?
C11 C12 C13 109.3(4) . . ?
C14 C13 C12 118.1(4) . . ?
C13 C14 S1 115.8(4) . . ?
C22 C21 C1 123.5(4) . . ?
C21 C22 C23 125.7(4) . . ?
C24 C23 C22 117.9(4) . . ?
C28 C23 C22 122.7(4) . . ?
C28 C23 C24 119.3(4) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 122.0(4) . . ?
C25 C26 C27 117.5(4) . . ?
C25 C26 C34 122.2(4) . . ?
C27 C26 C34 120.3(3) . . ?
C28 C27 C26 121.1(4) . . ?
C27 C28 C23 120.2(4) . . ?
C31 C30 C51 112.3(3) . . ?
C40 C30 C31 124.3(4) . . ?
C40 C30 C51 123.3(4) . . ?
C32 C31 C30 120.7(4) . . ?
C36 C31 C30 120.4(4) . . ?
C36 C31 C32 118.6(4) . . ?
C33 C32 C31 120.8(4) . . ?
C32 C33 C34 121.3(4) . . ?
C33 C34 C26 121.1(4) . . ?
C35 C34 C26 122.0(4) . . ?
C35 C34 C33 116.9(4) . . ?
C34 C35 C36 121.6(4) . . ?
C31 C36 C35 120.7(4) . . ?
C30 C40 C41 123.1(4) . . ?
C30 C40 C61 121.3(4) . . ?
C61 C40 C41 115.3(4) . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 C46 117.1(4) . . ?
C46 C41 C40 122.9(4) . . ?
C43 C42 C41 121.6(4) . . ?
C42 C43 C44 120.4(5) . . ?
C43 C44 C45 119.2(4) . . ?
C46 C45 C44 119.8(5) . . ?
C45 C46 C41 121.9(4) . . ?
C52 C51 C30 119.3(4) . . ?
C52 C51 C56 118.2(4) . . ?
C56 C51 C30 122.2(4) . . ?
C53 C52 C51 121.2(4) . . ?
C52 C53 C54 120.4(4) . . ?
C53 C54 C55 119.1(4) . . ?
C54 C55 C56 120.6(4) . . ?
C55 C56 C51 120.4(4) . . ?
C62 C61 C40 121.0(4) . . ?
C62 C61 C66 118.0(4) . . ?
C66 C61 C40 120.8(4) . . ?
C63 C62 C61 121.9(5) . . ?
C62 C63 C64 119.6(4) . . ?
C65 C64 C63 119.3(4) . . ?
C64 C65 C66 121.2(5) . . ?
C65 C66 C61 120.1(4) . . ?
C3S Cl2S C1S 65(2) . . ?
C3S O2S C1S 93(3) . . ?
Cl1S C1S Cl2S 114.6(14) . . ?
O2S C1S Cl1S 135.7(13) . . ?
O2S C1S Cl2S 21.3(6) . . ?
O2S C1S C2S 111.5(7) . . ?
O2S C1S C3S 19.2(13) . . ?
O3S C1S Cl1S 20.9(13) . . ?
O3S C1S Cl2S 135.1(11) . . ?
O3S C1S O2S 155.7(10) . . ?
O3S C1S C2S 46.0(8) . . ?
O3S C1S C3S 146.2(18) . . ?
C2S C1S Cl1S 25.3(11) . . ?
C2S C1S Cl2S 90.2(8) . . ?
C2S C1S C3S 100.5(17) . . ?
C3S C1S Cl1S 126(2) . . ?
C3S C1S Cl2S 19.5(14) . . ?
Cl2S C3S C1S 95(3) . . ?
O2S C3S Cl2S 72(5) . . ?
O2S C3S C1S 68(2) . . ?