# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_sf141029_zry_0m
_database_code_depnum_ccdc_archive 'CCDC 1059990'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2014-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H27 N3 O9 S'
_chemical_formula_sum            'C27 H27 N3 O9 S'
_chemical_formula_weight         569.57
_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 0.0033 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'

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

_cell_length_a                   8.3006(6)
_cell_length_b                   9.3862(7)
_cell_length_c                   17.7170(15)
_cell_angle_alpha                86.352(4)
_cell_angle_beta                 87.532(4)
_cell_angle_gamma                77.772(4)
_cell_volume                     1345.68(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20031
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.929
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
scan:
	Number of images: 340
	           Slice: -110.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.3038
	          2theta: -20.1830
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_number_total             2330
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0416
_diffrn_orient_matrix_UB_12      -0.0191
_diffrn_orient_matrix_UB_13      0.0361
_diffrn_orient_matrix_UB_21      0.0301
_diffrn_orient_matrix_UB_22      -0.0492
_diffrn_orient_matrix_UB_23      0.0086
_diffrn_orient_matrix_UB_31      0.0196
_diffrn_orient_matrix_UB_32      0.0176
_diffrn_orient_matrix_UB_33      0.0318
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3607
_reflns_number_total             5190
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+0.7076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2277
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) C25(0.5)
 H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C21'(0.5)
 C22'(0.5) H22'(0.5) C23'(0.5) H23'(0.5) C24'(0.5) C25'(0.5) H25'(0.5)
 C26'(0.5) H26'(0.5) C27'(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
3.a Riding coordinates:
 N2(H2), N3(H3)
3.b Ternary CH refined with riding coordinates:
 C7(H7)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C22(H22),
 C23(H23), C25(H25), C26(H26), C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26')
3.e Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C21'(C22',C23',C24',C25',C26')
3.f Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C27'(H27D,H27E,
 H27F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.22871(13) 0.81949(9) 0.85808(6) 0.0864(4) Uani 1 1 d . . . . .
O1 O 0.4860(5) -0.1103(3) 0.3194(2) 0.1174(10) Uani 1 1 d . . . . .
O2 O 0.6428(5) 0.0400(4) 0.3128(3) 0.1409(14) Uani 1 1 d . . . . .
O3 O 0.1635(3) 0.4636(2) 0.56480(14) 0.0727(6) Uani 1 1 d . . . . .
O4 O -0.3233(4) 0.9546(3) 0.88334(19) 0.1108(10) Uani 1 1 d . . . . .
O5 O -0.2946(4) 0.6910(3) 0.86642(17) 0.1029(9) Uani 1 1 d . . . . .
O6 O -0.3250(4) 0.3611(3) 0.58778(16) 0.0982(9) Uani 1 1 d . . . . .
O7 O -0.3544(3) 0.4140(2) 0.70964(16) 0.0814(7) Uani 1 1 d . . . . .
O8 O -0.0893(4) 0.1435(2) 0.73909(18) 0.1043(9) Uani 1 1 d . . . . .
O9 O 0.0659(5) 0.2874(3) 0.77242(19) 0.1294(13) Uani 1 1 d . . . . .
N1 N 0.5244(4) -0.0032(4) 0.3390(2) 0.0892(9) Uani 1 1 d . . . . .
N2 N -0.0006(4) 0.2880(3) 0.59276(18) 0.0827(9) Uani 1 1 d . . . . .
H2 H -0.0061 0.1976 0.5921 0.099 Uiso 1 1 d R . . . .
N3 N -0.1881(4) 0.8513(3) 0.76825(16) 0.0797(8) Uani 1 1 d . . . . .
H3 H -0.1521 0.9309 0.7625 0.096 Uiso 1 1 d R . . . .
C1 C 0.4260(4) 0.0785(3) 0.3994(2) 0.0725(9) Uani 1 1 d . . . . .
C2 C 0.4592(5) 0.2100(4) 0.4155(2) 0.0850(11) Uani 1 1 d . . . . .
H2A H 0.5408 0.2472 0.3882 0.102 Uiso 1 1 calc R . . . .
C3 C 0.3702(4) 0.2859(4) 0.4725(2) 0.0798(10) Uani 1 1 d . . . . .
H3A H 0.3922 0.3750 0.4840 0.096 Uiso 1 1 calc R . . . .
C4 C 0.2483(4) 0.2317(3) 0.51317(19) 0.0680(8) Uani 1 1 d . . . . .
C5 C 0.2191(4) 0.0971(3) 0.4957(2) 0.0768(9) Uani 1 1 d . . . . .
H5 H 0.1386 0.0585 0.5230 0.092 Uiso 1 1 calc R . . . .
C6 C 0.3080(4) 0.0203(4) 0.4383(2) 0.0757(9) Uani 1 1 d . . . . .
H6 H 0.2878 -0.0693 0.4264 0.091 Uiso 1 1 calc R . . . .
C7 C 0.1567(4) 0.3121(3) 0.5791(2) 0.0779(10) Uani 1 1 d . . . . .
H7 H 0.2197 0.2766 0.6245 0.093 Uiso 1 1 calc R . . . .
C8 C 0.0744(4) 0.5520(3) 0.61684(19) 0.0642(8) Uani 1 1 d . . . . .
C9 C 0.1049(4) 0.6918(3) 0.6177(2) 0.0726(9) Uani 1 1 d . . . . .
H9 H 0.1815 0.7206 0.5835 0.087 Uiso 1 1 calc R . . . .
C10 C 0.0226(4) 0.7874(3) 0.6687(2) 0.0761(10) Uani 1 1 d . . . . .
H10 H 0.0451 0.8802 0.6692 0.091 Uiso 1 1 calc R . . . .
C11 C -0.0939(4) 0.7469(3) 0.71952(19) 0.0680(9) Uani 1 1 d . . . . .
C12 C -0.1255(4) 0.6067(3) 0.71815(19) 0.0678(8) Uani 1 1 d . . . . .
H12 H -0.2031 0.5784 0.7521 0.081 Uiso 1 1 calc R . . . .
C13 C -0.0426(4) 0.5092(3) 0.66690(18) 0.0622(8) Uani 1 1 d . . . . .
C14 C -0.0833(4) 0.3585(3) 0.66003(19) 0.0679(8) Uani 1 1 d . . . . .
C15 C -0.2682(5) 0.3757(3) 0.6471(2) 0.0748(9) Uani 1 1 d . . . . .
C16 C -0.5354(5) 0.4486(4) 0.7060(3) 0.0973(13) Uani 1 1 d . . . . .
H16A H -0.5779 0.3598 0.7126 0.117 Uiso 1 1 calc R . . . .
H16B H -0.5688 0.4960 0.6573 0.117 Uiso 1 1 calc R . . . .
C17 C -0.6004(5) 0.5469(6) 0.7673(3) 0.1080(14) Uani 1 1 d . . . . .
H17A H -0.5668 0.6382 0.7575 0.162 Uiso 1 1 calc GR . . . .
H17B H -0.5581 0.5027 0.8147 0.162 Uiso 1 1 calc GR . . . .
H17C H -0.7187 0.5636 0.7695 0.162 Uiso 1 1 calc GR . . . .
C18 C -0.0406(4) 0.2524(3) 0.7291(2) 0.0679(8) Uani 1 1 d . . . . .
C19 C 0.1224(10) 0.1854(8) 0.8366(4) 0.188(4) Uani 1 1 d . . . . .
H19A H 0.0348 0.1926 0.8752 0.226 Uiso 1 1 calc R . . . .
H19B H 0.1460 0.0865 0.8199 0.226 Uiso 1 1 calc R . . . .
C20 C 0.2574(10) 0.2120(8) 0.8668(4) 0.176(3) Uani 1 1 d . . . . .
H20A H 0.3434 0.2081 0.8285 0.263 Uiso 1 1 calc GR . . . .
H20B H 0.2934 0.1397 0.9068 0.263 Uiso 1 1 calc GR . . . .
H20C H 0.2324 0.3071 0.8868 0.263 Uiso 1 1 calc GR . . . .
C21 C -0.0562(6) 0.7976(6) 0.9107(3) 0.064(2) Uani 0.5 1 d . . P A 1
C22 C -0.0118(6) 0.9121(4) 0.9450(3) 0.0716(16) Uani 0.5 1 d G . P A 1
H22 H -0.0813 1.0040 0.9432 0.086 Uiso 0.5 1 calc R . P A 1
C23 C 0.1366(6) 0.8893(6) 0.9820(3) 0.0825(19) Uani 0.5 1 d G . P A 1
H23 H 0.1664 0.9659 1.0050 0.099 Uiso 0.5 1 calc R . P A 1
C24 C 0.2405(6) 0.7519(7) 0.9847(4) 0.104(4) Uani 0.5 1 d G . P A 1
C25 C 0.1960(9) 0.6374(6) 0.9503(4) 0.155(6) Uani 0.5 1 d G . P A 1
H25 H 0.2655 0.5456 0.9521 0.185 Uiso 0.5 1 calc R . P A 1
C26 C 0.0476(9) 0.6603(5) 0.9133(4) 0.130(5) Uani 0.5 1 d G . P A 1
H26 H 0.0179 0.5837 0.8903 0.156 Uiso 0.5 1 calc R . P A 1
C27 C 0.388(3) 0.695(3) 1.0394(14) 0.142(10) Uani 0.5 1 d . . P A 1
H27A H 0.4905 0.6991 1.0128 0.213 Uiso 0.5 1 calc GR . P A 1
H27B H 0.3886 0.5956 1.0566 0.213 Uiso 0.5 1 calc GR . P A 1
H27C H 0.3756 0.7546 1.0821 0.213 Uiso 0.5 1 calc GR . P A 1
C21' C -0.0224(7) 0.7625(7) 0.8966(3) 0.071(3) Uani 0.5 1 d . . P A 2
C22' C 0.1087(7) 0.8270(6) 0.8733(3) 0.095(2) Uani 0.5 1 d G . P A 2
H22' H 0.1015 0.8880 0.8296 0.114 Uiso 0.5 1 calc R . P A 2
C23' C 0.2507(7) 0.8004(7) 0.9153(4) 0.111(3) Uani 0.5 1 d G . P A 2
H23' H 0.3384 0.8436 0.8997 0.134 Uiso 0.5 1 calc R . P A 2
C24' C 0.2614(9) 0.7093(9) 0.9807(4) 0.109(5) Uani 0.5 1 d G . P A 2
C25' C 0.1302(11) 0.6447(9) 1.0041(3) 0.140(5) Uani 0.5 1 d G . P A 2
H25' H 0.1374 0.5838 1.0478 0.168 Uiso 0.5 1 calc R . P A 2
C26' C -0.0117(9) 0.6714(8) 0.9620(4) 0.121(4) Uani 0.5 1 d G . P A 2
H26' H -0.0995 0.6282 0.9777 0.145 Uiso 0.5 1 calc R . P A 2
C27' C 0.428(3) 0.713(4) 1.0169(14) 0.154(11) Uani 0.5 1 d . . P A 2
H27D H 0.5178 0.6690 0.9843 0.232 Uiso 0.5 1 calc GR . P A 2
H27E H 0.4350 0.6597 1.0652 0.232 Uiso 0.5 1 calc GR . P A 2
H27F H 0.4342 0.8124 1.0236 0.232 Uiso 0.5 1 calc GR . P A 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 O4 1.430(3) . ?
S1 O5 1.423(3) . ?
S1 N3 1.635(3) . ?
S1 C21 1.710(4) . ?
S1 C21' 1.831(5) . ?
O1 N1 1.193(4) . ?
O2 N1 1.204(4) . ?
O3 C7 1.441(3) . ?
O3 C8 1.365(4) . ?
O6 C15 1.197(4) . ?
O7 C15 1.321(5) . ?
O7 C16 1.471(4) . ?
O8 C18 1.177(3) . ?
O9 C18 1.301(4) . ?
O9 C19 1.466(5) . ?
N1 C1 1.470(5) . ?
N2 H2 0.8600 . ?
N2 C7 1.380(4) . ?
N2 C14 1.472(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.429(4) . ?
C1 C2 1.370(5) . ?
C1 C6 1.362(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.370(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.382(5) . ?
C4 C5 1.392(4) . ?
C4 C7 1.518(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C8 C9 1.389(4) . ?
C8 C13 1.392(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C11 C12 1.397(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 C14 1.536(3) . ?
C14 C15 1.535(5) . ?
C14 C18 1.532(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.479(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.339(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C27 1.58(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' H22' 0.9300 . ?
C22' C23' 1.3900 . ?
C23' H23' 0.9300 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C24' C27' 1.56(3) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.3900 . ?
C26' H26' 0.9300 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 N3 105.29(18) . . ?
O4 S1 C21 101.4(2) . . ?
O4 S1 C21' 115.3(2) . . ?
O5 S1 O4 120.0(2) . . ?
O5 S1 N3 108.46(15) . . ?
O5 S1 C21 109.8(3) . . ?
O5 S1 C21' 103.9(2) . . ?
N3 S1 C21 111.6(3) . . ?
N3 S1 C21' 102.3(2) . . ?
C8 O3 C7 113.1(3) . . ?
C15 O7 C16 117.9(3) . . ?
C18 O9 C19 116.9(3) . . ?
O1 N1 O2 123.1(4) . . ?
O1 N1 C1 118.9(4) . . ?
O2 N1 C1 118.0(4) . . ?
C7 N2 H2 113.5 . . ?
C7 N2 C14 113.3(3) . . ?
C14 N2 H2 113.0 . . ?
S1 N3 H3 109.0 . . ?
C11 N3 S1 125.0(2) . . ?
C11 N3 H3 109.0 . . ?
C2 C1 N1 118.4(3) . . ?
C6 C1 N1 119.4(3) . . ?
C6 C1 C2 122.2(4) . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C7 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
O3 C7 C4 106.4(3) . . ?
O3 C7 H7 107.3 . . ?
N2 C7 O3 114.1(3) . . ?
N2 C7 C4 114.0(3) . . ?
N2 C7 H7 107.3 . . ?
C4 C7 H7 107.3 . . ?
O3 C8 C9 116.4(3) . . ?
O3 C8 C13 123.6(2) . . ?
C9 C8 C13 120.0(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 N3 120.0(3) . . ?
C10 C11 C12 118.9(3) . . ?
C12 C11 N3 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C14 118.6(3) . . ?
C12 C13 C8 119.2(2) . . ?
C12 C13 C14 122.1(3) . . ?
N2 C14 C13 111.2(3) . . ?
N2 C14 C15 104.8(3) . . ?
N2 C14 C18 108.3(3) . . ?
C15 C14 C13 109.8(2) . . ?
C18 C14 C13 114.7(2) . . ?
C18 C14 C15 107.5(3) . . ?
O6 C15 O7 125.4(3) . . ?
O6 C15 C14 124.3(4) . . ?
O7 C15 C14 110.2(3) . . ?
O7 C16 H16A 110.2 . . ?
O7 C16 H16B 110.2 . . ?
O7 C16 C17 107.6(3) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 O9 122.8(3) . . ?
O8 C18 C14 123.3(3) . . ?
O9 C18 C14 113.6(2) . . ?
O9 C19 H19A 109.1 . . ?
O9 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 O9 112.3(5) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S1 122.9(3) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 S1 116.9(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 127.0(12) . . ?
C25 C24 C27 111.3(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22' C21' S1 123.3(4) . . ?
C22' C21' C26' 120.0 . . ?
C26' C21' S1 115.4(4) . . ?
C21' C22' H22' 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C27' 106.8(14) . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' C27' 133.0(13) . . ?
C24' C25' H25' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C21' C26' H26' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 C11 C10 -136.9(3) . . . . ?
S1 N3 C11 C12 47.8(4) . . . . ?
S1 C21 C22 C23 -175.0(5) . . . . ?
S1 C21 C26 C25 175.3(5) . . . . ?
S1 C21' C22' C23' 166.4(5) . . . . ?
S1 C21' C26' C25' -167.4(5) . . . . ?
O1 N1 C1 C2 -172.6(3) . . . . ?
O1 N1 C1 C6 8.8(5) . . . . ?
O2 N1 C1 C2 8.9(5) . . . . ?
O2 N1 C1 C6 -169.7(4) . . . . ?
O3 C8 C9 C10 -179.2(2) . . . . ?
O3 C8 C13 C12 179.4(2) . . . . ?
O3 C8 C13 C14 -4.4(4) . . . . ?
O4 S1 N3 C11 179.3(3) . . . . ?
O4 S1 C21 C22 -19.1(5) . . . . ?
O4 S1 C21 C26 165.8(3) . . . . ?
O4 S1 C21' C22' -74.4(5) . . . . ?
O4 S1 C21' C26' 92.6(4) . . . . ?
O5 S1 N3 C11 -51.0(3) . . . . ?
O5 S1 C21 C22 -147.1(4) . . . . ?
O5 S1 C21 C26 37.8(4) . . . . ?
O5 S1 C21' C22' 152.2(4) . . . . ?
O5 S1 C21' C26' -40.8(4) . . . . ?
N1 C1 C2 C3 -178.8(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
N2 C14 C15 O6 -13.5(4) . . . . ?
N2 C14 C15 O7 168.9(2) . . . . ?
N2 C14 C18 O8 -69.1(4) . . . . ?
N2 C14 C18 O9 105.4(3) . . . . ?
N3 S1 C21 C22 92.6(4) . . . . ?
N3 S1 C21 C26 -82.5(3) . . . . ?
N3 S1 C21' C22' 39.3(4) . . . . ?
N3 S1 C21' C26' -153.7(3) . . . . ?
N3 C11 C12 C13 175.1(2) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C7 176.6(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C4 C7 O3 26.2(4) . . . . ?
C3 C4 C7 N2 152.9(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C5 C4 C7 O3 -158.2(3) . . . . ?
C5 C4 C7 N2 -31.5(4) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C7 O3 C8 C9 165.5(3) . . . . ?
C7 O3 C8 C13 -15.0(4) . . . . ?
C7 N2 C14 C13 38.2(4) . . . . ?
C7 N2 C14 C15 156.8(3) . . . . ?
C7 N2 C14 C18 -88.7(3) . . . . ?
C7 C4 C5 C6 -176.7(3) . . . . ?
C8 O3 C7 N2 48.5(4) . . . . ?
C8 O3 C7 C4 175.2(2) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C8 C13 C14 N2 -6.6(4) . . . . ?
C8 C13 C14 C15 -122.2(3) . . . . ?
C8 C13 C14 C18 116.7(3) . . . . ?
C9 C8 C13 C12 -1.1(4) . . . . ?
C9 C8 C13 C14 175.0(2) . . . . ?
C9 C10 C11 N3 -175.0(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C11 C12 C13 C14 -175.4(2) . . . . ?
C12 C13 C14 N2 169.4(3) . . . . ?
C12 C13 C14 C15 53.9(4) . . . . ?
C12 C13 C14 C18 -67.3(4) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C13 C14 C15 O6 106.0(4) . . . . ?
C13 C14 C15 O7 -71.6(3) . . . . ?
C13 C14 C18 O8 166.1(3) . . . . ?
C13 C14 C18 O9 -19.5(5) . . . . ?
C14 N2 C7 O3 -61.4(4) . . . . ?
C14 N2 C7 C4 176.0(2) . . . . ?
C15 O7 C16 C17 -155.3(3) . . . . ?
C15 C14 C18 O8 43.7(5) . . . . ?
C15 C14 C18 O9 -141.9(3) . . . . ?
C16 O7 C15 O6 -3.0(5) . . . . ?
C16 O7 C15 C14 174.5(2) . . . . ?
C18 O9 C19 C20 165.3(7) . . . . ?
C18 C14 C15 O6 -128.6(3) . . . . ?
C18 C14 C15 O7 53.8(3) . . . . ?
C19 O9 C18 O8 -1.2(7) . . . . ?
C19 O9 C18 C14 -175.6(5) . . . . ?
C21 S1 N3 C11 70.1(3) . . . . ?
C21 S1 C21' C22' -92.0(14) . . . . ?
C21 S1 C21' C26' 74.9(14) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C27 -163.7(16) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 C24 C25 C26 166.0(13) . . . . ?
C21' S1 N3 C11 58.4(3) . . . . ?
C21' S1 C21 C22 144.7(16) . . . . ?
C21' S1 C21 C26 -30.5(13) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C21' C26' C25' 0.0 . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C22' C23' C24' C27' -175.6(13) . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C21' 0.0 . . . . ?
C26' C21' C22' C23' 0.0 . . . . ?
C27' C24' C25' C26' 174.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sf20150601_zry_0m
_database_code_depnum_ccdc_archive 'CCDC 1404679'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_audit_creation_date             2015-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H21 Cl2 N3 O7 S'
_chemical_formula_sum            'C28 H21 Cl2 N3 O7 S'
_chemical_formula_weight         614.44
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   8.4575(2)
_cell_length_b                   12.5061(3)
_cell_length_c                   13.4396(3)
_cell_angle_alpha                80.3987(13)
_cell_angle_beta                 85.8752(13)
_cell_angle_gamma                78.3825(13)
_cell_volume                     1371.80(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7129
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      25.023
_cell_measurement_theta_min      2.7845
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0616 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8360.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
scan:
	Number of images: 340
	           Slice: -110.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.3038
	          2theta: -20.1830
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2330
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0416
_diffrn_orient_matrix_UB_12      -0.0191
_diffrn_orient_matrix_UB_13      0.0361
_diffrn_orient_matrix_UB_21      0.0301
_diffrn_orient_matrix_UB_22      -0.0492
_diffrn_orient_matrix_UB_23      0.0086
_diffrn_orient_matrix_UB_31      0.0196
_diffrn_orient_matrix_UB_32      0.0176
_diffrn_orient_matrix_UB_33      0.0318
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4170
_reflns_number_total             6251
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+0.4324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C8(H8)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cl1 Cl -0.32118(9) -0.60471(7) 1.01276(7) 0.0833(3) Uani 1 1 d . . . . .
Cl2 Cl -0.41633(11) -0.21170(8) 1.02801(7) 0.0884(3) Uani 1 1 d . . . . .
S1 S 0.11748(8) 0.02014(5) 0.79534(6) 0.0557(2) Uani 1 1 d . . . . .
O1 O 0.45623(19) -0.48581(13) 0.71926(15) 0.0543(4) Uani 1 1 d . . . . .
O2 O 0.0756(2) -0.39547(16) 0.49535(13) 0.0593(5) Uani 1 1 d . . . . .
O3 O -0.1203(2) -0.32230(14) 0.59811(13) 0.0557(5) Uani 1 1 d . . . . .
O4 O 0.2589(2) -0.00480(17) 0.85265(17) 0.0719(6) Uani 1 1 d . . . . .
O5 O 0.0478(2) 0.13193(14) 0.75669(17) 0.0731(6) Uani 1 1 d . . . . .
O6 O 0.8544(3) -0.9633(2) 0.5543(2) 0.0968(8) Uani 1 1 d . . . . .
O7 O 0.6593(5) -1.0399(3) 0.6055(4) 0.194(2) Uani 1 1 d . . . . .
N1 N 0.2306(2) -0.52772(15) 0.64775(16) 0.0463(5) Uani 1 1 d . . . . .
H1 H 0.1853 -0.5798 0.6360 0.056 Uiso 1 1 d R . . . .
N2 N 0.1597(2) -0.04211(16) 0.69624(17) 0.0517(5) Uani 1 1 d . . . . .
H2 H 0.1386 -0.0054 0.6371 0.062 Uiso 1 1 calc R . . . .
N3 N 0.7190(3) -0.9602(2) 0.5901(2) 0.0832(8) Uani 1 1 d . . . . .
C1 C 0.1146(2) -0.43174(17) 0.67463(17) 0.0394(5) Uani 1 1 d . . . . .
C2 C 0.2091(2) -0.34605(18) 0.69694(17) 0.0392(5) Uani 1 1 d . . . . .
C3 C 0.1406(3) -0.23386(18) 0.69283(17) 0.0418(5) Uani 1 1 d . . . . .
H3 H 0.0314 -0.2098 0.6804 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2321(3) -0.15814(19) 0.70683(18) 0.0456(5) Uani 1 1 d . . . . .
C5 C 0.3942(3) -0.1932(2) 0.7274(2) 0.0552(7) Uani 1 1 d . . . . .
H5 H 0.4557 -0.1424 0.7374 0.066 Uiso 1 1 calc R . . . .
C6 C 0.4643(3) -0.3033(2) 0.7329(2) 0.0546(6) Uani 1 1 d . . . . .
H6 H 0.5727 -0.3270 0.7476 0.066 Uiso 1 1 calc R . . . .
C7 C 0.3730(3) -0.37909(18) 0.71642(18) 0.0439(5) Uani 1 1 d . . . . .
C8 C 0.3564(3) -0.56523(19) 0.7161(2) 0.0490(6) Uani 1 1 d . . . . .
H8 H 0.3086 -0.5836 0.7839 0.059 Uiso 1 1 calc R . . . .
C9 C 0.0221(3) -0.38262(18) 0.57828(18) 0.0428(5) Uani 1 1 d . . . . .
C10 C -0.2130(4) -0.2662(3) 0.5109(2) 0.0733(9) Uani 1 1 d . . . . .
H10A H -0.2049 -0.3152 0.4621 0.110 Uiso 1 1 calc GR . . . .
H10B H -0.1711 -0.2018 0.4813 0.110 Uiso 1 1 calc GR . . . .
H10C H -0.3242 -0.2446 0.5319 0.110 Uiso 1 1 calc GR . . . .
C11 C 0.0007(2) -0.47051(18) 0.76085(17) 0.0397(5) Uani 1 1 d . . . . .
C12 C -0.0487(3) -0.4150(2) 0.8410(2) 0.0543(6) Uani 1 1 d . . . . .
H12 H -0.0134 -0.3498 0.8440 0.065 Uiso 1 1 calc R . . . .
C13 C -0.1506(3) -0.4551(2) 0.9176(2) 0.0620(7) Uani 1 1 d . . . . .
H13 H -0.1835 -0.4170 0.9717 0.074 Uiso 1 1 calc R . . . .
C14 C -0.2024(3) -0.5508(2) 0.9130(2) 0.0537(6) Uani 1 1 d . . . . .
C15 C -0.1564(3) -0.6070(2) 0.8334(2) 0.0605(7) Uani 1 1 d . . . . .
H15 H -0.1927 -0.6718 0.8306 0.073 Uiso 1 1 calc R . . . .
C16 C -0.0559(3) -0.5667(2) 0.7571(2) 0.0540(6) Uani 1 1 d . . . . .
H16 H -0.0255 -0.6044 0.7026 0.065 Uiso 1 1 calc R . . . .
C17 C 0.4622(3) -0.66933(19) 0.68636(19) 0.0450(5) Uani 1 1 d . . . . .
C18 C 0.3989(3) -0.76448(19) 0.7043(2) 0.0499(6) Uani 1 1 d . . . . .
H18 H 0.2996 -0.7641 0.7389 0.060 Uiso 1 1 calc R . . . .
C19 C 0.4808(3) -0.8599(2) 0.6717(2) 0.0547(6) Uani 1 1 d . . . . .
H19 H 0.4376 -0.9238 0.6831 0.066 Uiso 1 1 calc R . . . .
C20 C 0.6286(3) -0.8582(2) 0.6218(2) 0.0524(6) Uani 1 1 d . . . . .
C21 C 0.6960(3) -0.7662(2) 0.6046(2) 0.0615(7) Uani 1 1 d . . . . .
H21 H 0.7968 -0.7677 0.5717 0.074 Uiso 1 1 calc R . . . .
C22 C 0.6115(3) -0.6704(2) 0.6373(2) 0.0571(7) Uani 1 1 d . . . . .
H22 H 0.6555 -0.6068 0.6261 0.069 Uiso 1 1 calc R . . . .
C23 C -0.0328(3) -0.04068(19) 0.86748(19) 0.0491(6) Uani 1 1 d . . . . .
C24 C -0.1942(3) 0.0033(2) 0.8510(2) 0.0599(7) Uani 1 1 d . . . . .
H24 H -0.2228 0.0685 0.8060 0.072 Uiso 1 1 calc R . . . .
C25 C -0.3127(3) -0.0487(2) 0.9006(2) 0.0631(7) Uani 1 1 d . . . . .
H25 H -0.4212 -0.0198 0.8890 0.076 Uiso 1 1 calc R . . . .
C26 C -0.2679(3) -0.1438(2) 0.9673(2) 0.0579(7) Uani 1 1 d . . . . .
C27 C -0.1079(4) -0.1869(2) 0.9871(2) 0.0619(7) Uani 1 1 d . . . . .
H27 H -0.0802 -0.2503 1.0343 0.074 Uiso 1 1 calc R . . . .
C28 C 0.0105(3) -0.1354(2) 0.9366(2) 0.0569(7) Uani 1 1 d . . . . .
H28 H 0.1188 -0.1642 0.9489 0.068 Uiso 1 1 calc R . . . .


_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
Cl1 C14 1.743(3) . ?
Cl2 C26 1.736(3) . ?
S1 O4 1.422(2) . ?
S1 O5 1.429(2) . ?
S1 N2 1.635(2) . ?
S1 C23 1.760(3) . ?
O1 C7 1.374(3) . ?
O1 C8 1.435(3) . ?
O2 C9 1.196(3) . ?
O3 C9 1.321(3) . ?
O3 C10 1.455(3) . ?
O6 N3 1.206(3) . ?
O7 N3 1.187(4) . ?
N1 H1 0.8598 . ?
N1 C1 1.468(3) . ?
N1 C8 1.411(3) . ?
N2 H2 0.8600 . ?
N2 C4 1.444(3) . ?
N3 C20 1.461(3) . ?
C1 C2 1.537(3) . ?
C1 C9 1.534(3) . ?
C1 C11 1.532(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C8 H8 0.9800 . ?
C8 C17 1.520(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.373(3) . ?
C11 C16 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(4) . ?
C14 C15 1.368(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(3) . ?
C17 C22 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(3) . ?
C20 C21 1.364(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 C28 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(4) . ?
C26 C27 1.379(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9300 . ?

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
O4 S1 O5 120.72(13) . . ?
O4 S1 N2 107.29(11) . . ?
O4 S1 C23 108.02(13) . . ?
O5 S1 N2 105.24(12) . . ?
O5 S1 C23 108.22(12) . . ?
N2 S1 C23 106.53(11) . . ?
C7 O1 C8 114.42(17) . . ?
C9 O3 C10 116.0(2) . . ?
C1 N1 H1 113.1 . . ?
C8 N1 H1 113.1 . . ?
C8 N1 C1 112.92(18) . . ?
S1 N2 H2 119.6 . . ?
C4 N2 S1 120.74(17) . . ?
C4 N2 H2 119.6 . . ?
O6 N3 C20 119.7(3) . . ?
O7 N3 O6 121.7(3) . . ?
O7 N3 C20 118.5(3) . . ?
N1 C1 C2 108.49(16) . . ?
N1 C1 C9 104.82(17) . . ?
N1 C1 C11 109.26(18) . . ?
C9 C1 C2 107.70(18) . . ?
C11 C1 C2 115.11(18) . . ?
C11 C1 C9 110.94(17) . . ?
C3 C2 C1 122.93(19) . . ?
C7 C2 C1 119.23(18) . . ?
C7 C2 C3 117.7(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 N2 119.8(2) . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 N2 120.3(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
O1 C7 C2 123.6(2) . . ?
O1 C7 C6 115.3(2) . . ?
C6 C7 C2 121.0(2) . . ?
O1 C8 H8 108.6 . . ?
O1 C8 C17 108.54(18) . . ?
N1 C8 O1 113.6(2) . . ?
N1 C8 H8 108.6 . . ?
N1 C8 C17 108.8(2) . . ?
C17 C8 H8 108.6 . . ?
O2 C9 O3 124.6(2) . . ?
O2 C9 C1 123.5(2) . . ?
O3 C9 C1 111.84(19) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C1 123.4(2) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 C1 118.0(2) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 Cl1 119.3(2) . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 Cl1 119.8(2) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C8 117.1(2) . . ?
C18 C17 C22 119.7(2) . . ?
C22 C17 C8 123.0(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(2) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 N3 118.6(2) . . ?
C21 C20 N3 119.0(2) . . ?
C21 C20 C19 122.4(2) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C21 120.1(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 S1 119.8(2) . . ?
C28 C23 S1 120.0(2) . . ?
C28 C23 C24 120.1(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 Cl2 119.1(2) . . ?
C25 C26 C27 121.5(3) . . ?
C27 C26 Cl2 119.4(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.5(2) . . ?
C27 C28 H28 120.3 . . ?

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
Cl1 C14 C15 C16 -176.8(2) . . . . ?
Cl2 C26 C27 C28 177.8(2) . . . . ?
S1 N2 C4 C3 107.1(2) . . . . ?
S1 N2 C4 C5 -75.2(3) . . . . ?
S1 C23 C24 C25 174.4(2) . . . . ?
S1 C23 C28 C27 -175.2(2) . . . . ?
O1 C8 C17 C18 163.6(2) . . . . ?
O1 C8 C17 C22 -20.6(3) . . . . ?
O4 S1 N2 C4 50.6(2) . . . . ?
O4 S1 C23 C24 154.5(2) . . . . ?
O4 S1 C23 C28 -28.9(2) . . . . ?
O5 S1 N2 C4 -179.69(18) . . . . ?
O5 S1 C23 C24 22.3(2) . . . . ?
O5 S1 C23 C28 -161.1(2) . . . . ?
O6 N3 C20 C19 -173.6(3) . . . . ?
O6 N3 C20 C21 3.8(5) . . . . ?
O7 N3 C20 C19 2.6(5) . . . . ?
O7 N3 C20 C21 179.9(4) . . . . ?
N1 C1 C2 C3 158.7(2) . . . . ?
N1 C1 C2 C7 -17.4(3) . . . . ?
N1 C1 C9 O2 -24.4(3) . . . . ?
N1 C1 C9 O3 157.54(18) . . . . ?
N1 C1 C11 C12 139.0(2) . . . . ?
N1 C1 C11 C16 -41.3(3) . . . . ?
N1 C8 C17 C18 -72.3(3) . . . . ?
N1 C8 C17 C22 103.5(3) . . . . ?
N2 S1 C23 C24 -90.5(2) . . . . ?
N2 S1 C23 C28 86.1(2) . . . . ?
N2 C4 C5 C6 -177.1(2) . . . . ?
N3 C20 C21 C22 -178.3(3) . . . . ?
C1 N1 C8 O1 -63.2(3) . . . . ?
C1 N1 C8 C17 175.79(19) . . . . ?
C1 C2 C3 C4 -175.7(2) . . . . ?
C1 C2 C7 O1 -1.6(3) . . . . ?
C1 C2 C7 C6 177.4(2) . . . . ?
C1 C11 C12 C13 -179.2(2) . . . . ?
C1 C11 C16 C15 178.8(2) . . . . ?
C2 C1 C9 O2 91.0(2) . . . . ?
C2 C1 C9 O3 -87.1(2) . . . . ?
C2 C1 C11 C12 16.7(3) . . . . ?
C2 C1 C11 C16 -163.6(2) . . . . ?
C2 C3 C4 N2 176.4(2) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C2 C7 O1 -177.8(2) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C6 C7 O1 177.2(2) . . . . ?
C5 C6 C7 C2 -1.8(4) . . . . ?
C7 O1 C8 N1 41.0(3) . . . . ?
C7 O1 C8 C17 162.2(2) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
C8 O1 C7 C2 -9.3(3) . . . . ?
C8 O1 C7 C6 171.8(2) . . . . ?
C8 N1 C1 C2 48.3(3) . . . . ?
C8 N1 C1 C9 163.12(18) . . . . ?
C8 N1 C1 C11 -77.9(2) . . . . ?
C8 C17 C18 C19 174.3(2) . . . . ?
C8 C17 C22 C21 -174.5(3) . . . . ?
C9 C1 C2 C3 45.8(3) . . . . ?
C9 C1 C2 C7 -130.3(2) . . . . ?
C9 C1 C11 C12 -105.9(2) . . . . ?
C9 C1 C11 C16 73.8(2) . . . . ?
C10 O3 C9 O2 -1.9(4) . . . . ?
C10 O3 C9 C1 176.2(2) . . . . ?
C11 C1 C2 C3 -78.5(3) . . . . ?
C11 C1 C2 C7 105.4(2) . . . . ?
C11 C1 C9 O2 -142.2(2) . . . . ?
C11 C1 C9 O3 39.7(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C12 C13 C14 Cl1 176.5(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C16 C11 C12 C13 1.1(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C18 C19 C20 N3 177.8(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 -1.7(4) . . . . ?
C23 S1 N2 C4 -64.9(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C23 C28 C27 1.4(4) . . . . ?
C24 C25 C26 Cl2 -178.6(2) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C25 C26 C27 C28 -2.1(4) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C28 C23 C24 C25 -2.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
