# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Magesh Sampath'
_publ_contact_author_email       MAGE0002@e.ntu.edu.sg
loop_
_publ_author_name
'Teck Peng Loh'
M.Sampath
'Pei-Ying Lee'

data_ltp184s
_database_code_depnum_ccdc_archive 'CCDC 829904'
#TrackingRef 'ltp184s.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H31 I2 N O4 S'
_chemical_formula_sum            'C21 H31 I2 N O4 S'
_chemical_formula_weight         647.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.1152(8)
_cell_length_b                   11.5743(3)
_cell_length_c                   15.8437(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7990(10)
_cell_angle_gamma                90.00
_cell_volume                     4846.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      34.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4106
_exptl_absorpt_correction_T_max  0.6135
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36521
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         34.27
_reflns_number_total             10020
_reflns_number_gt                7989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.

restraints used:
sadi s1 c15 s1 c15a
sadi c18 c19 c18a c19a
sadi c19 c20 c19 c17 c19a c20a c19a c17a
FLAT 0.1 S1 C15A C16A C18A C19A
FLAT 0.1 S1 C15 C16 C18 C19
SIMU 0.02 C15 C15A C18A C21 C16A
ISOR 0.05 C15A C18A
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+11.9264P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10020
_refine_ls_number_parameters     343
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
C15 C 0.3416(3) 0.9970(9) 0.4017(5) 0.0139(15) Uani 0.55(5) 1 d PGDU A 1
C16 C 0.3425(4) 0.8783(9) 0.4160(7) 0.0118(12) Uani 0.55(5) 1 d PGD A 1
H16 H 0.3126 0.8340 0.3857 0.014 Uiso 0.55(5) 1 calc PR A 1
C17 C 0.3873(5) 0.8246(10) 0.4747(9) 0.0202(14) Uani 0.55(5) 1 d PGD A 1
H17 H 0.3879 0.7435 0.4845 0.024 Uiso 0.55(5) 1 calc PR A 1
C18 C 0.4311(3) 0.8895(13) 0.5190(9) 0.0259(17) Uani 0.55(5) 1 d PGD A 1
C20 C 0.4301(3) 1.0081(13) 0.5047(10) 0.0243(16) Uani 0.55(5) 1 d PGD A 1
H20 H 0.4600 1.0525 0.5350 0.029 Uiso 0.55(5) 1 calc PR A 1
C21 C 0.3854(3) 1.0619(10) 0.4461(9) 0.0229(16) Uani 0.55(5) 1 d PGU A 1
H21 H 0.3847 1.1429 0.4363 0.027 Uiso 0.55(5) 1 calc PR A 1
C15A C 0.3436(3) 1.0072(11) 0.4060(6) 0.0145(19) Uani 0.45(5) 1 d PGDU A 2
C16A C 0.3483(5) 0.8884(11) 0.4196(8) 0.021(2) Uani 0.45(5) 1 d PGDU A 2
H16A H 0.3200 0.8395 0.3878 0.026 Uiso 0.45(5) 1 calc PR A 2
C17A C 0.3943(6) 0.8410(12) 0.4798(10) 0.0169(16) Uani 0.45(5) 1 d PGD A 2
H17A H 0.3974 0.7598 0.4891 0.020 Uiso 0.45(5) 1 calc PR A 2
C18A C 0.4356(4) 0.9124(16) 0.5264(10) 0.022(2) Uani 0.45(5) 1 d PGDU A 2
C20A C 0.4310(4) 1.0313(15) 0.5127(11) 0.025(2) Uani 0.45(5) 1 d PGD A 2
H20A H 0.4592 1.0801 0.5445 0.030 Uiso 0.45(5) 1 calc PR A 2
C21A C 0.3850(4) 1.0786(12) 0.4525(10) 0.0167(16) Uani 0.45(5) 1 d PG A 2
H21A H 0.3818 1.1599 0.4432 0.020 Uiso 0.45(5) 1 calc PR A 2
C19 C 0.4803(5) 0.8310(17) 0.5823(12) 0.038(3) Uani 0.55(5) 1 d PD A 1
H19A H 0.5063 0.8898 0.6124 0.057 Uiso 0.55(5) 1 calc PR A 1
H19B H 0.4914 0.7794 0.5455 0.057 Uiso 0.55(5) 1 calc PR A 1
H19C H 0.4750 0.7862 0.6299 0.057 Uiso 0.55(5) 1 calc PR A 1
C19A C 0.4850(5) 0.860(2) 0.5950(14) 0.037(3) Uani 0.45(5) 1 d PD A 2
H19D H 0.5134 0.9072 0.5978 0.056 Uiso 0.45(5) 1 calc PR A 2
H19E H 0.4884 0.7814 0.5746 0.056 Uiso 0.45(5) 1 calc PR A 2
H19F H 0.4849 0.8559 0.6567 0.056 Uiso 0.45(5) 1 calc PR A 2
C12 C 0.17078(19) 0.9997(5) 0.1180(4) 0.0138(8) Uani 0.494(3) 1 d P B 1
H12A H 0.1688 0.9478 0.1661 0.017 Uiso 0.494(3) 1 calc PR B 1
H12B H 0.1807 1.0773 0.1460 0.017 Uiso 0.494(3) 1 calc PR B 1
C13 C 0.11873(13) 1.0069(3) 0.0362(3) 0.0136(6) Uani 0.494(3) 1 d P B 1
H13A H 0.0962 1.0549 0.0543 0.016 Uiso 0.494(3) 1 calc PR B 1
H13B H 0.1221 1.0454 -0.0167 0.016 Uiso 0.494(3) 1 calc PR B 1
C14 C 0.09480(14) 0.8889(3) 0.0054(3) 0.0169(7) Uani 0.494(3) 1 d P B 1
H14A H 0.0949 0.8438 0.0585 0.020 Uiso 0.494(3) 1 calc PR B 1
H14B H 0.1125 0.8444 -0.0255 0.020 Uiso 0.494(3) 1 calc PR B 1
I2 I 0.00825(3) 0.93889(9) -0.10466(3) 0.02991(18) Uani 0.494(3) 1 d P B 1
C12A C 0.17006(19) 0.9669(5) 0.0983(3) 0.0146(8) Uani 0.506(3) 1 d P B 2
H12C H 0.1705 1.0449 0.1244 0.017 Uiso 0.506(3) 1 calc PR B 2
H12D H 0.1690 0.9097 0.1439 0.017 Uiso 0.506(3) 1 calc PR B 2
C13A C 0.12204(14) 0.9544(4) 0.0075(3) 0.0166(7) Uani 0.506(3) 1 d P B 2
H13C H 0.1222 1.0140 -0.0372 0.020 Uiso 0.506(3) 1 calc PR B 2
H13D H 0.1222 0.8777 -0.0201 0.020 Uiso 0.506(3) 1 calc PR B 2
C14A C 0.07481(15) 0.9665(4) 0.0223(3) 0.0245(9) Uani 0.506(3) 1 d P B 2
H14C H 0.0682 1.0479 0.0330 0.029 Uiso 0.506(3) 1 calc PR B 2
H14D H 0.0757 0.9180 0.0745 0.029 Uiso 0.506(3) 1 calc PR B 2
I2A I 0.02142(3) 0.90416(9) -0.10872(3) 0.03140(15) Uani 0.506(3) 1 d P B 2
C1 C 0.32932(8) 1.30933(16) 0.12631(14) 0.0182(3) Uani 1 1 d . . .
H1A H 0.3142 1.3866 0.1058 0.022 Uiso 1 1 calc R . .
H1B H 0.3296 1.2690 0.0714 0.022 Uiso 1 1 calc R . .
C2 C 0.29640(7) 1.24178(15) 0.16213(13) 0.0153(3) Uani 1 1 d . . .
H2A H 0.2619 1.2358 0.1116 0.018 Uiso 1 1 calc R . .
H2B H 0.2939 1.2857 0.2137 0.018 Uiso 1 1 calc R . .
C3 C 0.31558(7) 1.12063(14) 0.19654(12) 0.0108(3) Uani 1 1 d . B .
H3 H 0.3487 1.1259 0.2524 0.013 Uiso 1 1 calc R . .
C4 C 0.32155(7) 1.04315(15) 0.12333(12) 0.0128(3) Uani 1 1 d . . .
H4A H 0.2974 1.0654 0.0598 0.015 Uiso 1 1 calc R . .
H4B H 0.3564 1.0474 0.1275 0.015 Uiso 1 1 calc R . .
C5 C 0.30991(7) 0.92222(14) 0.14813(11) 0.0119(3) Uani 1 1 d . . .
C6 C 0.30508(8) 0.82707(16) 0.07901(13) 0.0171(3) Uani 1 1 d . . .
H6A H 0.2852 0.7611 0.0856 0.020 Uiso 1 1 calc R . .
H6B H 0.2892 0.8559 0.0143 0.020 Uiso 1 1 calc R . .
C7 C 0.38049(8) 0.80072(16) 0.20430(14) 0.0172(3) Uani 1 1 d . . .
C8 C 0.37809(9) 0.68388(18) 0.24585(16) 0.0251(4) Uani 1 1 d . . .
H8A H 0.3428 0.6580 0.2215 0.038 Uiso 1 1 calc R . .
H8B H 0.3918 0.6906 0.3137 0.038 Uiso 1 1 calc R . .
H8C H 0.3981 0.6277 0.2292 0.038 Uiso 1 1 calc R . .
C9 C 0.43390(9) 0.8451(2) 0.23377(19) 0.0291(5) Uani 1 1 d . . .
H9A H 0.4531 0.7906 0.2136 0.044 Uiso 1 1 calc R . .
H9B H 0.4503 0.8527 0.3016 0.044 Uiso 1 1 calc R . .
H9C H 0.4329 0.9206 0.2052 0.044 Uiso 1 1 calc R . .
C10 C 0.26500(6) 0.94351(14) 0.17203(12) 0.0112(3) Uani 1 1 d . B .
H10 H 0.2634 0.8819 0.2150 0.013 Uiso 1 1 calc R . .
C11 C 0.21466(7) 0.95095(17) 0.08630(13) 0.0183(3) Uani 1 1 d . . .
H11A H 0.2050 0.8736 0.0575 0.022 Uiso 1 1 calc R B 1
H11B H 0.2179 1.0038 0.0400 0.022 Uiso 1 1 calc R B 1
I1 I 0.406034(6) 1.330306(12) 0.228065(10) 0.02491(4) Uani 1 1 d . . .
N1 N 0.27826(6) 1.05644(12) 0.22148(10) 0.0112(2) Uani 1 1 d . . .
O1 O 0.35657(6) 0.79571(13) 0.10504(10) 0.0203(3) Uani 1 1 d . . .
O2 O 0.35155(5) 0.88224(11) 0.23055(9) 0.0137(2) Uani 1 1 d . . .
O3 O 0.24478(5) 0.99986(12) 0.33506(10) 0.0185(3) Uani 1 1 d . . .
O4 O 0.28894(6) 1.18735(12) 0.35045(10) 0.0200(3) Uani 1 1 d . . .
S1 S 0.284828(18) 1.06600(4) 0.32853(3) 0.01318(8) Uani 1 1 d D 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
C15 0.013(3) 0.018(3) 0.013(3) -0.006(2) 0.008(2) -0.005(2)
C16 0.014(2) 0.012(2) 0.008(2) 0.0031(16) 0.0040(17) 0.0003(17)
C17 0.020(3) 0.025(3) 0.019(3) 0.005(2) 0.011(2) -0.003(2)
C18 0.024(3) 0.034(4) 0.022(4) 0.006(3) 0.011(3) 0.001(2)
C20 0.015(2) 0.033(4) 0.018(3) -0.007(3) 0.0014(19) -0.011(2)
C21 0.033(4) 0.020(3) 0.017(3) -0.005(2) 0.012(2) -0.006(2)
C15A 0.023(4) 0.014(3) 0.006(3) 0.002(2) 0.006(3) 0.002(3)
C16A 0.023(3) 0.026(4) 0.021(4) -0.008(3) 0.015(3) -0.009(3)
C17A 0.019(3) 0.018(3) 0.015(3) 0.005(2) 0.008(3) 0.003(3)
C18A 0.010(3) 0.043(5) 0.012(3) 0.002(3) 0.003(2) -0.006(3)
C20A 0.028(4) 0.029(4) 0.018(3) -0.007(3) 0.011(3) -0.010(3)
C21A 0.016(3) 0.019(3) 0.016(3) -0.007(2) 0.007(2) -0.006(2)
C19 0.021(3) 0.054(6) 0.033(4) 0.013(4) 0.005(3) 0.000(3)
C19A 0.015(3) 0.058(8) 0.031(5) 0.015(5) 0.002(3) -0.001(4)
C12 0.0098(17) 0.018(2) 0.013(2) -0.0063(15) 0.0048(15) 0.0033(16)
C13 0.0091(15) 0.0118(14) 0.0188(16) -0.0038(13) 0.0047(13) -0.0002(11)
C14 0.0110(15) 0.0212(17) 0.0172(16) -0.0050(13) 0.0047(13) -0.0025(13)
I2 0.0111(2) 0.0491(3) 0.02277(16) -0.01092(15) 0.00053(12) -0.0012(2)
C12A 0.0116(17) 0.022(2) 0.010(2) -0.0047(15) 0.0047(15) 0.0028(17)
C13A 0.0087(15) 0.0236(18) 0.0143(15) 0.0001(14) 0.0015(12) -0.0005(13)
C14A 0.0127(17) 0.043(2) 0.0157(17) -0.0052(16) 0.0038(14) 0.0003(16)
I2A 0.0121(2) 0.0499(3) 0.02841(16) -0.02107(15) 0.00485(13) -0.0038(2)
C1 0.0200(9) 0.0163(8) 0.0203(9) 0.0053(6) 0.0105(7) 0.0018(6)
C2 0.0172(8) 0.0127(7) 0.0182(8) 0.0029(6) 0.0096(7) 0.0026(6)
C3 0.0112(7) 0.0115(7) 0.0117(7) 0.0008(5) 0.0067(6) 0.0005(5)
C4 0.0155(8) 0.0133(7) 0.0118(7) -0.0003(5) 0.0077(6) 0.0007(6)
C5 0.0136(7) 0.0131(7) 0.0081(6) -0.0006(5) 0.0037(6) 0.0020(6)
C6 0.0248(9) 0.0159(7) 0.0117(7) -0.0022(6) 0.0089(7) 0.0023(7)
C7 0.0189(9) 0.0169(7) 0.0198(8) 0.0022(6) 0.0119(7) 0.0065(6)
C8 0.0312(11) 0.0181(9) 0.0284(11) 0.0066(7) 0.0149(9) 0.0089(8)
C9 0.0172(9) 0.0363(12) 0.0386(13) 0.0053(10) 0.0164(9) 0.0056(8)
C10 0.0099(7) 0.0112(6) 0.0115(7) -0.0006(5) 0.0034(6) -0.0006(5)
C11 0.0138(8) 0.0173(8) 0.0161(8) 0.0035(6) -0.0012(6) -0.0023(6)
I1 0.02405(7) 0.02445(6) 0.02639(7) -0.00041(5) 0.01075(6) -0.00714(5)
N1 0.0121(6) 0.0107(6) 0.0131(6) -0.0009(5) 0.0076(5) -0.0007(5)
O1 0.0288(8) 0.0199(6) 0.0186(6) -0.0010(5) 0.0162(6) 0.0061(6)
O2 0.0128(6) 0.0175(6) 0.0104(5) 0.0003(4) 0.0044(5) 0.0060(5)
O3 0.0181(7) 0.0208(6) 0.0240(7) 0.0010(5) 0.0161(6) -0.0008(5)
O4 0.0339(8) 0.0128(6) 0.0196(7) -0.0032(5) 0.0173(6) 0.0000(5)
S1 0.0171(2) 0.01245(16) 0.01444(18) -0.00126(14) 0.01094(16) -0.00003(14)

_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
C15 C16 1.3900 . ?
C15 C21 1.3900 . ?
C15 S1 1.762(6) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C20 1.3900 . ?
C18 C19 1.521(7) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C21A 1.3900 . ?
C15A S1 1.771(7) . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C20A 1.3900 . ?
C18A C19A 1.520(8) . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C12 C13 1.528(6) . ?
C12 C11 1.656(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 I2 2.457(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C12A C11 1.401(5) . ?
C12A C13A 1.536(6) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.496(6) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A I2A 2.131(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C1 C2 1.519(3) . ?
C1 I1 2.151(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.523(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.500(2) . ?
C3 C4 1.533(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.530(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.436(2) . ?
C5 C6 1.518(2) . ?
C5 C10 1.526(2) . ?
C6 O1 1.425(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.429(2) . ?
C7 O2 1.438(2) . ?
C7 C9 1.514(3) . ?
C7 C8 1.518(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.489(2) . ?
C10 C11 1.527(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N1 S1 1.6288(15) . ?
O3 S1 1.4345(14) . ?
O4 S1 1.4398(14) . ?

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
C16 C15 C21 120.0 . . ?
C16 C15 S1 120.3(5) . . ?
C21 C15 S1 119.7(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C20 120.0 . . ?
C17 C18 C19 120.3(5) . . ?
C20 C18 C19 119.7(5) . . ?
C21 C20 C18 120.0 . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C20 C21 C15 120.0 . . ?
C20 C21 H21 120.0 . . ?
C15 C21 H21 120.0 . . ?
C16A C15A C21A 120.0 . . ?
C16A C15A S1 119.4(6) . . ?
C21A C15A S1 120.6(6) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C20A C18A C17A 120.0 . . ?
C20A C18A C19A 120.7(6) . . ?
C17A C18A C19A 119.2(6) . . ?
C21A C20A C18A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C18A C20A H20A 120.0 . . ?
C20A C21A C15A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C15A C21A H21A 120.0 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C13 C12 C11 112.2(3) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 112.4(3) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 I2 102.3(2) . . ?
C13 C14 H14A 111.3 . . ?
I2 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
I2 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C11 C12A C13A 113.0(4) . . ?
C11 C12A H12C 109.0 . . ?
C13A C12A H12C 109.0 . . ?
C11 C12A H12D 109.0 . . ?
C13A C12A H12D 109.0 . . ?
H12C C12A H12D 107.8 . . ?
C14A C13A C12A 112.3(3) . . ?
C14A C13A H13C 109.1 . . ?
C12A C13A H13C 109.1 . . ?
C14A C13A H13D 109.1 . . ?
C12A C13A H13D 109.1 . . ?
H13C C13A H13D 107.9 . . ?
C13A C14A I2A 99.1(3) . . ?
C13A C14A H14C 112.0 . . ?
I2A C14A H14C 112.0 . . ?
C13A C14A H14D 112.0 . . ?
I2A C14A H14D 112.0 . . ?
H14C C14A H14D 109.6 . . ?
C2 C1 I1 113.43(13) . . ?
C2 C1 H1A 108.9 . . ?
I1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
I1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 114.43(15) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C2 110.68(14) . . ?
N1 C3 C4 103.55(13) . . ?
C2 C3 C4 114.12(14) . . ?
N1 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C5 C4 C3 103.49(13) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
O2 C5 C6 102.11(14) . . ?
O2 C5 C10 108.12(13) . . ?
C6 C5 C10 117.80(15) . . ?
O2 C5 C4 109.58(14) . . ?
C6 C5 C4 116.24(14) . . ?
C10 C5 C4 102.78(13) . . ?
O1 C6 C5 102.01(15) . . ?
O1 C6 H6A 111.4 . . ?
C5 C6 H6A 111.4 . . ?
O1 C6 H6B 111.4 . . ?
C5 C6 H6B 111.4 . . ?
H6A C6 H6B 109.2 . . ?
O1 C7 O2 105.70(14) . . ?
O1 C7 C9 108.46(17) . . ?
O2 C7 C9 109.83(17) . . ?
O1 C7 C8 110.56(17) . . ?
O2 C7 C8 108.65(15) . . ?
C9 C7 C8 113.36(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C5 102.25(13) . . ?
N1 C10 C11 111.03(14) . . ?
C5 C10 C11 113.02(14) . . ?
N1 C10 H10 110.1 . . ?
C5 C10 H10 110.1 . . ?
C11 C10 H10 110.1 . . ?
C12A C11 C10 119.0(2) . . ?
C12A C11 C12 15.6(2) . . ?
C10 C11 C12 108.9(2) . . ?
C12A C11 H11A 94.6 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C12A C11 H11B 113.6 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C10 N1 C3 110.66(13) . . ?
C10 N1 S1 119.92(11) . . ?
C3 N1 S1 117.33(11) . . ?
C6 O1 C7 106.03(13) . . ?
C5 O2 C7 108.80(13) . . ?
O3 S1 O4 119.41(9) . . ?
O3 S1 N1 107.14(8) . . ?
O4 S1 N1 106.20(8) . . ?
O3 S1 C15 106.1(3) . . ?
O4 S1 C15 108.9(4) . . ?
N1 S1 C15 108.8(3) . . ?
O3 S1 C15A 108.9(4) . . ?
O4 S1 C15A 104.4(5) . . ?
N1 S1 C15A 110.6(3) . . ?
C15 S1 C15A 4.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        34.27
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.109