# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_at23m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 I N2 O4 S'
_chemical_formula_sum            'C20 H21 I N2 O4 S'
_chemical_formula_weight         512.35

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.0734(5)
_cell_length_b                   17.0233(10)
_cell_length_c                   15.3571(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.854(1)
_cell_angle_gamma                90.00
_cell_volume                     2095.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7435
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.88

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(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  'CCD Area Detector'
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19693
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3691
_reflns_number_gt                3452
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+3.3865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3691
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7797(4) 0.74693(17) 0.2653(2) 0.0385(6) Uani 1 1 d . . .
C2 C 0.7466(4) 0.75307(18) 0.1786(2) 0.0435(7) Uani 1 1 d . . .
C3 C 0.5834(5) 0.7932(2) 0.1507(2) 0.0536(9) Uani 1 1 d . . .
H3A H 0.5005 0.7563 0.1245 0.064 Uiso 1 1 calc R . .
H3B H 0.5963 0.8352 0.1094 0.064 Uiso 1 1 calc R . .
C4 C 0.5369(4) 0.8250(3) 0.2367(2) 0.0581(9) Uani 1 1 d . . .
H4A H 0.5574 0.8811 0.2409 0.070 Uiso 1 1 calc R . .
H4B H 0.4200 0.8153 0.2416 0.070 Uiso 1 1 calc R . .
C5 C 0.8305(4) 0.90250(19) 0.3935(2) 0.0447(7) Uani 1 1 d . . .
C6 C 0.9973(4) 0.8876(2) 0.4212(2) 0.0519(8) Uani 1 1 d . . .
H6 H 1.0297 0.8398 0.4473 0.062 Uiso 1 1 calc R . .
C7 C 1.1143(5) 0.9442(3) 0.4096(3) 0.0629(10) Uani 1 1 d . . .
H7 H 1.2262 0.9340 0.4278 0.075 Uiso 1 1 calc R . .
C8 C 1.0700(5) 1.0157(2) 0.3717(3) 0.0624(10) Uani 1 1 d . . .
C9 C 0.9033(6) 1.0305(2) 0.3474(3) 0.0652(10) Uani 1 1 d . . .
H9 H 0.8716 1.0790 0.3232 0.078 Uiso 1 1 calc R . .
C10 C 0.7811(5) 0.9751(2) 0.3581(3) 0.0570(9) Uani 1 1 d . . .
H10 H 0.6689 0.9864 0.3419 0.068 Uiso 1 1 calc R . .
C11 C 1.2002(7) 1.0765(3) 0.3573(4) 0.0958(17) Uani 1 1 d . . .
H11A H 1.1836 1.1224 0.3915 0.144 Uiso 1 1 calc R . .
H11B H 1.1905 1.0903 0.2963 0.144 Uiso 1 1 calc R . .
H11C H 1.3093 1.0554 0.3750 0.144 Uiso 1 1 calc R . .
C12 C 0.9230(4) 0.70735(18) 0.3160(2) 0.0403(7) Uani 1 1 d . . .
C13 C 1.0830(4) 0.7361(2) 0.3107(2) 0.0506(8) Uani 1 1 d . . .
H13 H 1.0968 0.7802 0.2765 0.061 Uiso 1 1 calc R . .
C14 C 1.2208(5) 0.7006(3) 0.3553(3) 0.0631(10) Uani 1 1 d . . .
H14 H 1.3269 0.7203 0.3510 0.076 Uiso 1 1 calc R . .
C15 C 1.2008(5) 0.6360(3) 0.4059(3) 0.0678(11) Uani 1 1 d . . .
H15 H 1.2939 0.6121 0.4364 0.081 Uiso 1 1 calc R . .
C16 C 1.0444(5) 0.6057(2) 0.4124(3) 0.0606(9) Uani 1 1 d . . .
H16 H 1.0324 0.5621 0.4477 0.073 Uiso 1 1 calc R . .
C17 C 0.9046(4) 0.64024(19) 0.3663(2) 0.0445(7) Uani 1 1 d . . .
C19 C 0.7101(5) 0.5307(2) 0.3720(2) 0.0546(9) Uani 1 1 d . . .
C20 C 0.4961(7) 0.4371(3) 0.3675(4) 0.0900(15) Uani 1 1 d . . .
H20A H 0.5138 0.4151 0.3111 0.108 Uiso 1 1 calc R . .
H20B H 0.5649 0.4081 0.4127 0.108 Uiso 1 1 calc R . .
C21 C 0.3270(7) 0.4290(3) 0.3801(5) 0.124(2) Uani 1 1 d . . .
H21A H 0.3069 0.4559 0.4328 0.185 Uiso 1 1 calc R . .
H21B H 0.3008 0.3743 0.3852 0.185 Uiso 1 1 calc R . .
H21C H 0.2582 0.4512 0.3310 0.185 Uiso 1 1 calc R . .
H2N H 0.671(4) 0.637(2) 0.366(2) 0.043(10) Uiso 1 1 d . . .
I1 I 0.88753(3) 0.706413(16) 0.087384(15) 0.06173(11) Uani 1 1 d . . .
N1 N 0.6456(3) 0.78193(15) 0.30699(18) 0.0425(6) Uani 1 1 d . . .
N2 N 0.7438(4) 0.60873(17) 0.3700(2) 0.0506(7) Uani 1 1 d . . .
O1 O 0.7521(3) 0.77185(15) 0.46540(15) 0.0571(6) Uani 1 1 d . . .
O2 O 0.5261(3) 0.86435(17) 0.41428(19) 0.0649(7) Uani 1 1 d . . .
O3 O 0.5458(3) 0.51945(15) 0.3708(2) 0.0667(7) Uani 1 1 d . . .
O4 O 0.8106(4) 0.47911(16) 0.3739(2) 0.0828(9) Uani 1 1 d . . .
S2 S 0.68176(11) 0.82845(5) 0.40294(5) 0.0465(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.331(4) . ?
C1 N1 1.449(4) . ?
C1 C12 1.477(4) . ?
C2 C3 1.500(5) . ?
C2 I1 2.066(3) . ?
C3 C4 1.515(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.499(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.386(5) . ?
C5 C10 1.390(5) . ?
C5 S2 1.759(3) . ?
C6 C7 1.376(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(6) . ?
C8 C11 1.511(6) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.393(5) . ?
C12 C17 1.396(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 N2 1.412(4) . ?
C19 O4 1.193(4) . ?
C19 O3 1.338(5) . ?
C19 N2 1.357(5) . ?
C20 C21 1.408(7) . ?
C20 O3 1.457(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 S2 1.668(3) . ?
N2 H2N 0.75(4) . ?
O1 S2 1.429(3) . ?
O2 S2 1.427(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 109.8(3) . . ?
C2 C1 C12 127.9(3) . . ?
N1 C1 C12 122.3(3) . . ?
C1 C2 C3 112.7(3) . . ?
C1 C2 I1 126.0(2) . . ?
C3 C2 I1 121.2(2) . . ?
C2 C3 C4 102.4(3) . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N1 C4 C3 105.5(3) . . ?
N1 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
N1 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 C10 120.4(3) . . ?
C6 C5 S2 119.4(3) . . ?
C10 C5 S2 120.2(3) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 C11 121.2(4) . . ?
C9 C8 C11 120.7(4) . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 118.3(4) . . ?
C9 C10 H10 120.8 . . ?
C5 C10 H10 120.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.7(3) . . ?
C13 C12 C1 118.8(3) . . ?
C17 C12 C1 122.4(3) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 N2 120.9(3) . . ?
C12 C17 N2 119.5(3) . . ?
O4 C19 O3 124.4(3) . . ?
O4 C19 N2 125.7(4) . . ?
O3 C19 N2 109.9(3) . . ?
C21 C20 O3 110.9(4) . . ?
C21 C20 H20A 109.5 . . ?
O3 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C4 106.7(2) . . ?
C1 N1 S2 121.6(2) . . ?
C4 N1 S2 115.5(2) . . ?
C19 N2 C17 124.1(3) . . ?
C19 N2 H2N 117(3) . . ?
C17 N2 H2N 118(3) . . ?
C19 O3 C20 113.9(3) . . ?
O2 S2 O1 119.48(17) . . ?
O2 S2 N1 104.33(16) . . ?
O1 S2 N1 106.65(14) . . ?
O2 S2 C5 108.86(16) . . ?
O1 S2 C5 108.57(16) . . ?
N1 S2 C5 108.44(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.3(4) . . . . ?
C12 C1 C2 C3 176.3(3) . . . . ?
N1 C1 C2 I1 -175.6(2) . . . . ?
C12 C1 C2 I1 1.0(5) . . . . ?
C1 C2 C3 C4 10.6(4) . . . . ?
I1 C2 C3 C4 -173.9(2) . . . . ?
C2 C3 C4 N1 -16.0(4) . . . . ?
C10 C5 C6 C7 -2.9(5) . . . . ?
S2 C5 C6 C7 176.7(3) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C9 1.7(6) . . . . ?
C6 C7 C8 C11 -178.4(4) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C11 C8 C9 C10 178.6(4) . . . . ?
C8 C9 C10 C5 -0.8(6) . . . . ?
C6 C5 C10 C9 3.0(5) . . . . ?
S2 C5 C10 C9 -176.6(3) . . . . ?
C2 C1 C12 C13 63.8(5) . . . . ?
N1 C1 C12 C13 -120.0(3) . . . . ?
C2 C1 C12 C17 -113.5(4) . . . . ?
N1 C1 C12 C17 62.6(4) . . . . ?
C17 C12 C13 C14 -1.3(5) . . . . ?
C1 C12 C13 C14 -178.8(3) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C12 -2.4(6) . . . . ?
C15 C16 C17 N2 178.2(4) . . . . ?
C13 C12 C17 C16 2.6(5) . . . . ?
C1 C12 C17 C16 180.0(3) . . . . ?
C13 C12 C17 N2 -178.0(3) . . . . ?
C1 C12 C17 N2 -0.6(5) . . . . ?
C2 C1 N1 C4 -10.5(4) . . . . ?
C12 C1 N1 C4 172.7(3) . . . . ?
C2 C1 N1 S2 -145.8(2) . . . . ?
C12 C1 N1 S2 37.4(4) . . . . ?
C3 C4 N1 C1 16.6(4) . . . . ?
C3 C4 N1 S2 155.1(2) . . . . ?
O4 C19 N2 C17 2.8(6) . . . . ?
O3 C19 N2 C17 -176.7(3) . . . . ?
C16 C17 N2 C19 -38.0(5) . . . . ?
C12 C17 N2 C19 142.5(4) . . . . ?
O4 C19 O3 C20 -2.9(6) . . . . ?
N2 C19 O3 C20 176.6(4) . . . . ?
C21 C20 O3 C19 170.8(5) . . . . ?
C1 N1 S2 O2 171.1(2) . . . . ?
C4 N1 S2 O2 39.3(3) . . . . ?
C1 N1 S2 O1 -61.5(3) . . . . ?
C4 N1 S2 O1 166.7(2) . . . . ?
C1 N1 S2 C5 55.2(3) . . . . ?
C4 N1 S2 C5 -76.6(3) . . . . ?
C6 C5 S2 O2 150.8(3) . . . . ?
C10 C5 S2 O2 -29.5(3) . . . . ?
C6 C5 S2 O1 19.3(3) . . . . ?
C10 C5 S2 O1 -161.1(3) . . . . ?
C6 C5 S2 N1 -96.2(3) . . . . ?
C10 C5 S2 N1 83.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N1 0.75(4) 2.63(4) 3.174(4) 130(3) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 970675'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ar37

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 N2 O6 S, C H Cl3'
_chemical_formula_sum            'C25 H27 Cl3 N2 O6 S'
_chemical_formula_weight         589.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   17.5098(18)
_cell_length_b                   8.4729(9)
_cell_length_c                   18.956(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.435(2)
_cell_angle_gamma                90.00
_cell_volume                     2803.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6143
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(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  'CCD Area Detector'
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25991
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4925
_reflns_number_gt                4315
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+1.8944P] where P=(Fo²+2Fc²)/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         4925
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.58156(11) 0.6520(2) 0.81093(10) 0.0349(4) Uani 1 1 d . . .
C2 C 0.53094(11) 0.5137(2) 0.80746(10) 0.0355(4) Uani 1 1 d . . .
C3 C 0.55329(13) 0.3612(3) 0.78922(12) 0.0447(5) Uani 1 1 d . . .
H3 H 0.6009 0.3450 0.7719 0.054 Uiso 1 1 calc R . .
C4 C 0.50462(14) 0.2345(3) 0.79688(13) 0.0513(6) Uani 1 1 d . . .
H4 H 0.5188 0.1343 0.7828 0.062 Uiso 1 1 calc R . .
C5 C 0.43483(13) 0.2563(3) 0.82549(14) 0.0518(6) Uani 1 1 d . . .
H5 H 0.4036 0.1700 0.8326 0.062 Uiso 1 1 calc R . .
C6 C 0.41155(12) 0.4065(3) 0.84345(12) 0.0449(5) Uani 1 1 d . . .
H6 H 0.3648 0.4206 0.8628 0.054 Uiso 1 1 calc R . .
C7 C 0.45801(11) 0.5358(2) 0.83259(10) 0.0356(4) Uani 1 1 d . . .
C8 C 0.49558(11) 0.7945(2) 0.88719(10) 0.0354(4) Uani 1 1 d . . .
H9 H 0.4785 0.9046 0.8842 0.042 Uiso 1 1 calc R . .
C9 C 0.56801(11) 0.7790(2) 0.84978(10) 0.0354(4) Uani 1 1 d . . .
C10 C 0.63533(11) 0.8907(3) 0.85499(12) 0.0431(5) Uani 1 1 d . . .
H10A H 0.6486 0.9228 0.9035 0.052 Uiso 1 1 calc R . .
H10B H 0.6253 0.9837 0.8259 0.052 Uiso 1 1 calc R . .
C11 C 0.69802(12) 0.7879(3) 0.82673(12) 0.0455(5) Uani 1 1 d . . .
H11A H 0.7291 0.8496 0.7967 0.055 Uiso 1 1 calc R . .
H11B H 0.7310 0.7448 0.8655 0.055 Uiso 1 1 calc R . .
C12 C 0.61340(13) 0.8301(3) 0.66311(12) 0.0446(5) Uani 1 1 d . . .
C13 C 0.64955(14) 0.9752(3) 0.65930(15) 0.0574(6) Uani 1 1 d . . .
H13 H 0.7008 0.9857 0.6753 0.069 Uiso 1 1 calc R . .
C14 C 0.60934(15) 1.1040(3) 0.63170(16) 0.0647(7) Uani 1 1 d . . .
H14 H 0.6339 1.2010 0.6298 0.078 Uiso 1 1 calc R . .
C15 C 0.53283(15) 1.0916(3) 0.60674(15) 0.0611(7) Uani 1 1 d . . .
C16 C 0.49759(16) 0.9468(4) 0.61200(18) 0.0738(8) Uani 1 1 d . . .
H16 H 0.4462 0.9368 0.5963 0.089 Uiso 1 1 calc R . .
C17 C 0.53665(15) 0.8157(3) 0.63998(16) 0.0636(7) Uani 1 1 d . . .
H17 H 0.5116 0.7194 0.6432 0.076 Uiso 1 1 calc R . .
C18 C 0.4905(2) 1.2351(4) 0.5764(2) 0.0907(11) Uani 1 1 d . . .
H18A H 0.4868 1.3125 0.6130 0.136 Uiso 1 1 calc R . .
H18B H 0.4401 1.2048 0.5580 0.136 Uiso 1 1 calc R . .
H18C H 0.5179 1.2789 0.5391 0.136 Uiso 1 1 calc R . .
C19 C 0.50818(12) 0.7478(3) 0.96598(11) 0.0421(5) Uani 1 1 d . . .
H19A H 0.5245 0.6385 0.9698 0.051 Uiso 1 1 calc R . .
H19B H 0.5481 0.8130 0.9892 0.051 Uiso 1 1 calc R . .
C20 C 0.43488(14) 0.7692(3) 1.00171(11) 0.0455(5) Uani 1 1 d . . .
C21 C 0.32939(15) 0.6434(4) 1.04805(17) 0.0693(8) Uani 1 1 d . . .
H21A H 0.2899 0.6774 1.0134 0.104 Uiso 1 1 calc R . .
H21B H 0.3340 0.7180 1.0863 0.104 Uiso 1 1 calc R . .
H21C H 0.3164 0.5417 1.0659 0.104 Uiso 1 1 calc R . .
C22 C 0.36539(12) 0.7576(3) 0.83244(12) 0.0435(5) Uani 1 1 d . . .
C23 C 0.24039(13) 0.7026(4) 0.77784(16) 0.0647(7) Uani 1 1 d . . .
H23A H 0.2225 0.6664 0.7309 0.078 Uiso 1 1 calc R . .
H23B H 0.2354 0.8166 0.7790 0.078 Uiso 1 1 calc R . .
C24 C 0.19352(18) 0.6315(6) 0.8306(2) 0.1004(12) Uani 1 1 d . . .
H24A H 0.2100 0.6708 0.8768 0.151 Uiso 1 1 calc R . .
H24B H 0.1993 0.5188 0.8299 0.151 Uiso 1 1 calc R . .
H24C H 0.1407 0.6584 0.8196 0.151 Uiso 1 1 calc R . .
N1 N 0.65767(9) 0.6574(2) 0.78500(9) 0.0386(4) Uani 1 1 d . . .
N2 N 0.43601(9) 0.6939(2) 0.84991(9) 0.0363(4) Uani 1 1 d . . .
O1 O 0.62590(11) 0.52526(19) 0.66916(9) 0.0575(4) Uani 1 1 d . . .
O2 O 0.74403(9) 0.6855(2) 0.68863(9) 0.0586(5) Uani 1 1 d . . .
O3 O 0.40663(14) 0.8940(2) 1.01380(14) 0.0919(8) Uani 1 1 d . . .
O4 O 0.40154(9) 0.63311(19) 1.01568(10) 0.0565(4) Uani 1 1 d . . .
O5 O 0.34609(9) 0.8890(2) 0.84994(11) 0.0658(5) Uani 1 1 d . . .
O6 O 0.32052(9) 0.6586(2) 0.79301(10) 0.0586(5) Uani 1 1 d . . .
S1 S 0.66430(3) 0.66317(6) 0.69760(3) 0.04359(16) Uani 1 1 d . . .
C25 C 0.27769(16) 0.5728(4) 0.55769(14) 0.0640(7) Uani 1 1 d . . .
H25 H 0.2370 0.5003 0.5697 0.077 Uiso 1 1 calc R . .
Cl1 Cl 0.23610(8) 0.75854(14) 0.53941(6) 0.1222(4) Uani 1 1 d . . .
Cl2 Cl 0.34590(6) 0.58063(15) 0.62951(5) 0.1068(4) Uani 1 1 d . . .
Cl3 Cl 0.31659(5) 0.50109(12) 0.48224(4) 0.0887(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.335(3) . ?
C1 N1 1.456(2) . ?
C1 C2 1.468(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.410(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9300 . ?
C7 N2 1.439(3) . ?
C8 N2 1.483(3) . ?
C8 C9 1.506(3) . ?
C8 C19 1.544(3) . ?
C8 H9 0.9800 . ?
C9 C10 1.509(3) . ?
C10 C11 1.530(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.504(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.386(3) . ?
C12 C13 1.387(3) . ?
C12 S1 1.770(2) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(4) . ?
C15 C18 1.513(4) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.508(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O3 1.197(3) . ?
C20 O4 1.328(3) . ?
C21 O4 1.449(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O5 1.217(3) . ?
C22 O6 1.337(3) . ?
C22 N2 1.366(3) . ?
C23 O6 1.459(3) . ?
C23 C24 1.471(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 S1 1.6705(18) . ?
O1 S1 1.4325(18) . ?
O2 S1 1.4319(17) . ?
C25 Cl3 1.740(3) . ?
C25 Cl2 1.742(3) . ?
C25 Cl1 1.758(3) . ?
C25 H25 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C1 N1 111.54(17) . . ?
C9 C1 C2 122.39(17) . . ?
N1 C1 C2 125.10(17) . . ?
C3 C2 C7 118.93(18) . . ?
C3 C2 C1 124.63(18) . . ?
C7 C2 C1 115.98(17) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.08(19) . . ?
C6 C7 N2 122.01(18) . . ?
C2 C7 N2 117.81(17) . . ?
N2 C8 C9 108.20(15) . . ?
N2 C8 C19 110.85(16) . . ?
C9 C8 C19 111.75(16) . . ?
N2 C8 H9 108.7 . . ?
C9 C8 H9 108.7 . . ?
C19 C8 H9 108.7 . . ?
C1 C9 C8 121.47(18) . . ?
C1 C9 C10 111.72(17) . . ?
C8 C9 C10 126.63(17) . . ?
C9 C10 C11 101.44(17) . . ?
C9 C10 H10A 111.5 . . ?
C11 C10 H10A 111.5 . . ?
C9 C10 H10B 111.5 . . ?
C11 C10 H10B 111.5 . . ?
H10A C10 H10B 109.3 . . ?
N1 C11 C10 106.37(16) . . ?
N1 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
N1 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.6 . . ?
C17 C12 C13 119.8(2) . . ?
C17 C12 S1 119.65(19) . . ?
C13 C12 S1 120.58(18) . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 C18 122.2(3) . . ?
C14 C15 C18 119.9(3) . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 119.2(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C8 109.92(18) . . ?
C20 C19 H19A 109.7 . . ?
C8 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C8 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O3 C20 O4 122.3(2) . . ?
O3 C20 C19 124.8(2) . . ?
O4 C20 C19 112.80(18) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 124.2(2) . . ?
O5 C22 N2 124.1(2) . . ?
O6 C22 N2 111.66(18) . . ?
O6 C23 C24 109.9(2) . . ?
O6 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O6 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 N1 C11 104.52(15) . . ?
C1 N1 S1 118.12(13) . . ?
C11 N1 S1 115.75(14) . . ?
C22 N2 C7 124.47(17) . . ?
C22 N2 C8 118.56(17) . . ?
C7 N2 C8 116.93(15) . . ?
C20 O4 C21 116.30(19) . . ?
C22 O6 C23 117.69(19) . . ?
O2 S1 O1 119.77(11) . . ?
O2 S1 N1 105.35(10) . . ?
O1 S1 N1 106.43(9) . . ?
O2 S1 C12 108.57(11) . . ?
O1 S1 C12 107.73(11) . . ?
N1 S1 C12 108.53(9) . . ?
Cl3 C25 Cl2 111.55(16) . . ?
Cl3 C25 Cl1 109.45(16) . . ?
Cl2 C25 Cl1 111.62(17) . . ?
Cl3 C25 H25 108.0 . . ?
Cl2 C25 H25 108.0 . . ?
Cl1 C25 H25 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 -157.0(2) . . . . ?
N1 C1 C2 C3 10.7(3) . . . . ?
C9 C1 C2 C7 15.2(3) . . . . ?
N1 C1 C2 C7 -177.08(18) . . . . ?
C7 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 171.0(2) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C2 -4.0(3) . . . . ?
C5 C6 C7 N2 179.5(2) . . . . ?
C3 C2 C7 C6 4.3(3) . . . . ?
C1 C2 C7 C6 -168.35(19) . . . . ?
C3 C2 C7 N2 -179.06(18) . . . . ?
C1 C2 C7 N2 8.3(3) . . . . ?
N1 C1 C9 C8 -175.14(17) . . . . ?
C2 C1 C9 C8 -5.9(3) . . . . ?
N1 C1 C9 C10 0.3(2) . . . . ?
C2 C1 C9 C10 169.52(18) . . . . ?
N2 C8 C9 C1 -24.0(3) . . . . ?
C19 C8 C9 C1 98.4(2) . . . . ?
N2 C8 C9 C10 161.35(19) . . . . ?
C19 C8 C9 C10 -76.3(3) . . . . ?
C1 C9 C10 C11 -12.8(2) . . . . ?
C8 C9 C10 C11 162.3(2) . . . . ?
C9 C10 C11 N1 19.9(2) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
S1 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C13 C14 C15 C18 -179.7(3) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C18 C15 C16 C17 -179.9(3) . . . . ?
C13 C12 C17 C16 1.3(4) . . . . ?
S1 C12 C17 C16 -179.0(2) . . . . ?
C15 C16 C17 C12 -0.3(5) . . . . ?
N2 C8 C19 C20 -60.7(2) . . . . ?
C9 C8 C19 C20 178.50(17) . . . . ?
C8 C19 C20 O3 -69.8(3) . . . . ?
C8 C19 C20 O4 106.8(2) . . . . ?
C9 C1 N1 C11 12.8(2) . . . . ?
C2 C1 N1 C11 -156.11(19) . . . . ?
C9 C1 N1 S1 -117.55(17) . . . . ?
C2 C1 N1 S1 73.6(2) . . . . ?
C10 C11 N1 C1 -20.3(2) . . . . ?
C10 C11 N1 S1 111.38(17) . . . . ?
O5 C22 N2 C7 176.6(2) . . . . ?
O6 C22 N2 C7 -4.2(3) . . . . ?
O5 C22 N2 C8 -5.5(3) . . . . ?
O6 C22 N2 C8 173.68(17) . . . . ?
C6 C7 N2 C22 -46.4(3) . . . . ?
C2 C7 N2 C22 137.0(2) . . . . ?
C6 C7 N2 C8 135.7(2) . . . . ?
C2 C7 N2 C8 -40.9(2) . . . . ?
C9 C8 N2 C22 -131.26(19) . . . . ?
C19 C8 N2 C22 105.9(2) . . . . ?
C9 C8 N2 C7 46.7(2) . . . . ?
C19 C8 N2 C7 -76.1(2) . . . . ?
O3 C20 O4 C21 -1.3(4) . . . . ?
C19 C20 O4 C21 -178.1(2) . . . . ?
O5 C22 O6 C23 -8.3(4) . . . . ?
N2 C22 O6 C23 172.5(2) . . . . ?
C24 C23 O6 C22 -93.7(3) . . . . ?
C1 N1 S1 O2 173.75(15) . . . . ?
C11 N1 S1 O2 48.77(16) . . . . ?
C1 N1 S1 O1 -58.09(17) . . . . ?
C11 N1 S1 O1 176.93(15) . . . . ?
C1 N1 S1 C12 57.62(17) . . . . ?
C11 N1 S1 C12 -67.36(16) . . . . ?
C17 C12 S1 O2 155.0(2) . . . . ?
C13 C12 S1 O2 -25.2(2) . . . . ?
C17 C12 S1 O1 23.9(2) . . . . ?
C13 C12 S1 O1 -156.4(2) . . . . ?
C17 C12 S1 N1 -91.0(2) . . . . ?
C13 C12 S1 N1 88.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 970676'
