# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1437616'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 N O5 S6'
_chemical_formula_weight         536.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3407(4)
_cell_length_b                   10.8805(9)
_cell_length_c                   20.8512(12)
_cell_angle_alpha                93.153(6)
_cell_angle_beta                 94.366(6)
_cell_angle_gamma                99.411(7)
_cell_volume                     1189.07(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2925
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      28.6

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7275
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8192
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4200
_reflns_number_gt                2979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4200
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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_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 0.2988(3) 0.89553(12) 0.21196(7) 0.0412(4) Uani 1 1 d . . . . .
S2 S 0.3905(3) 0.64358(12) 0.24478(7) 0.0403(4) Uani 1 1 d . . . . .
S3 S -0.0894(3) 0.89572(15) 0.32355(7) 0.0512(4) Uani 1 1 d . . . . .
S4 S -0.0014(3) 0.64400(15) 0.35677(8) 0.0549(4) Uani 1 1 d . . . . .
S5 S -0.4256(5) 0.9159(3) 0.43349(11) 0.0992(9) Uani 1 1 d . . . . .
S6 S -0.3365(4) 0.6358(2) 0.46695(9) 0.0816(7) Uani 1 1 d . . . . .
O1 O 0.5599(8) 1.0149(4) 0.1167(2) 0.0581(12) Uani 1 1 d . . . . .
O2 O 0.7884(8) 0.8744(4) 0.08366(19) 0.0526(10) Uani 1 1 d . . . . .
O3 O 0.8711(7) 0.6708(4) 0.11138(18) 0.0472(10) Uani 1 1 d . . . . .
O4 O 0.7330(7) 0.5296(3) 0.17985(19) 0.0454(9) Uani 1 1 d . . . . .
N1 N 0.2195(9) 0.3047(4) 0.1129(2) 0.0425(11) Uani 1 1 d . . . . .
C1 C 0.5185(10) 0.8297(5) 0.1692(2) 0.0352(11) Uani 1 1 d . . . . .
C2 C 0.5632(9) 0.7141(5) 0.1843(2) 0.0338(11) Uani 1 1 d . . . . .
C3 C 0.2309(10) 0.7697(5) 0.2610(2) 0.0360(12) Uani 1 1 d . . . . .
C4 C 0.0693(11) 0.7697(5) 0.3077(3) 0.0422(13) Uani 1 1 d . . . . .
C5 C -0.2323(14) 0.8332(7) 0.3908(3) 0.0639(19) Uani 1 1 d . . . . .
C6 C -0.1919(14) 0.7192(7) 0.4054(3) 0.0634(19) Uani 1 1 d . . . . .
C7 C -0.399(3) 1.0540(10) 0.4002(7) 0.196(8) Uani 1 1 d . . . . .
H7A H -0.2400 1.1049 0.4161 0.294 Uiso 1 1 calc R U . . .
H7B H -0.5370 1.0953 0.4112 0.294 Uiso 1 1 calc R U . . .
H7C H -0.4048 1.0406 0.3541 0.294 Uiso 1 1 calc R U . . .
C8 C -0.076(2) 0.6522(13) 0.5255(5) 0.138(5) Uani 1 1 d . . . . .
H8A H 0.0611 0.6183 0.5078 0.208 Uiso 1 1 calc R U . . .
H8B H -0.1262 0.6082 0.5623 0.208 Uiso 1 1 calc R U . . .
H8C H -0.0202 0.7391 0.5384 0.208 Uiso 1 1 calc R U . . .
C9 C 0.6316(10) 0.9126(5) 0.1192(3) 0.0399(13) Uani 1 1 d . . . . .
C10 C 0.7331(10) 0.6326(5) 0.1569(3) 0.0378(12) Uani 1 1 d . . . . .
C11 C 0.1478(10) 0.4163(5) 0.1056(3) 0.0415(13) Uani 1 1 d . . . . .
H11 H 0.0254 0.4412 0.1305 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2547(10) 0.4938(5) 0.0616(3) 0.0397(12) Uani 1 1 d . . . . .
H12 H 0.2026 0.5705 0.0567 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4409(10) 0.4590(5) 0.0239(2) 0.0353(12) Uani 1 1 d . . . . .
C14 C 0.5087(10) 0.3421(5) 0.0334(3) 0.0422(13) Uani 1 1 d . . . . .
H14 H 0.6319 0.3150 0.0095 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3961(11) 0.2671(5) 0.0773(3) 0.0453(14) Uani 1 1 d . . . . .
H15 H 0.4424 0.1893 0.0826 0.054 Uiso 1 1 calc R U . . .
C16 C 0.0921(13) 0.2193(6) 0.1597(3) 0.0564(16) Uani 1 1 d . . . . .
H16A H 0.1424 0.1380 0.1539 0.068 Uiso 1 1 calc R U . . .
H16B H -0.0911 0.2087 0.1502 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1589(14) 0.2684(6) 0.2290(3) 0.0640(18) Uani 1 1 d . . . . .
H17A H 0.1114 0.3505 0.2342 0.077 Uiso 1 1 calc R U . . .
H17B H 0.0575 0.2141 0.2561 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4329(15) 0.2782(7) 0.2524(3) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.5357 0.3333 0.2259 0.086 Uiso 1 1 calc R U . . .
H18B H 0.4819 0.1964 0.2475 0.086 Uiso 1 1 calc R U . . .
C19 C 0.488(2) 0.3281(9) 0.3230(4) 0.110(3) Uani 1 1 d . . . . .
H19A H 0.4402 0.4092 0.3280 0.165 Uiso 1 1 calc R U . . .
H19B H 0.6664 0.3342 0.3356 0.165 Uiso 1 1 calc R U . . .
H19C H 0.3916 0.2722 0.3497 0.165 Uiso 1 1 calc R U . . .
O5 O 1.1547(9) 0.8649(4) -0.0110(2) 0.0601(12) 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
S1 C1 1.746(5) . ?
S1 C3 1.761(5) . ?
S2 C2 1.756(5) . ?
S2 C3 1.760(5) . ?
S3 C4 1.755(6) . ?
S3 C5 1.764(6) . ?
S4 C6 1.753(7) . ?
S4 C4 1.761(6) . ?
S5 C7 1.679(11) . ?
S5 C5 1.738(7) . ?
S6 C6 1.765(6) . ?
S6 C8 1.760(10) . ?
O1 C9 1.237(6) . ?
O2 C9 1.265(7) . ?
O3 C10 1.291(6) . ?
O4 C10 1.243(6) . ?
N1 C15 1.344(7) . ?
N1 C11 1.345(7) . ?
N1 C16 1.508(7) . ?
C1 C2 1.367(7) . ?
C1 C9 1.511(7) . ?
C2 C10 1.490(7) . ?
C3 C4 1.350(7) . ?
C5 C6 1.341(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.373(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(7) . ?
C13 C13 1.483(10) 2_665 ?
C14 C15 1.368(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.507(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.491(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.532(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
C1 S1 C3 95.2(2) . . ?
C2 S2 C3 95.3(2) . . ?
C4 S3 C5 95.0(3) . . ?
C6 S4 C4 94.9(3) . . ?
C7 S5 C5 104.2(4) . . ?
C6 S6 C8 100.1(4) . . ?
C15 N1 C11 120.7(5) . . ?
C15 N1 C16 120.0(5) . . ?
C11 N1 C16 119.3(5) . . ?
C2 C1 C9 129.4(5) . . ?
C2 C1 S1 117.7(4) . . ?
C9 C1 S1 112.9(4) . . ?
C1 C2 C10 131.1(5) . . ?
C1 C2 S2 116.7(4) . . ?
C10 C2 S2 112.2(4) . . ?
C4 C3 S2 122.3(4) . . ?
C4 C3 S1 122.7(4) . . ?
S2 C3 S1 115.0(3) . . ?
C3 C4 S3 122.1(4) . . ?
C3 C4 S4 123.1(4) . . ?
S3 C4 S4 114.8(3) . . ?
C6 C5 S5 122.5(5) . . ?
C6 C5 S3 117.1(5) . . ?
S5 C5 S3 120.3(4) . . ?
C5 C6 S4 117.9(5) . . ?
C5 C6 S6 124.0(5) . . ?
S4 C6 S6 117.9(4) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 124.9(5) . . ?
O1 C9 C1 115.8(5) . . ?
O2 C9 C1 119.3(5) . . ?
O4 C10 O3 123.4(5) . . ?
O4 C10 C2 117.0(5) . . ?
O3 C10 C2 119.6(5) . . ?
N1 C11 C12 120.3(5) . . ?
N1 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 116.4(5) . . ?
C14 C13 C13 121.6(6) . 2_665 ?
C12 C13 C13 121.9(6) . 2_665 ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C15 C14 120.7(5) . . ?
N1 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N1 C16 C17 112.8(5) . . ?
N1 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 115.1(6) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 112.5(7) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C3 S1 C1 C2 0.7(5) . . . . ?
C3 S1 C1 C9 -179.6(4) . . . . ?
C9 C1 C2 C10 -0.5(10) . . . . ?
S1 C1 C2 C10 179.1(4) . . . . ?
C9 C1 C2 S2 -178.8(4) . . . . ?
S1 C1 C2 S2 0.7(6) . . . . ?
C3 S2 C2 C1 -1.8(5) . . . . ?
C3 S2 C2 C10 179.6(4) . . . . ?
C2 S2 C3 C4 -177.6(5) . . . . ?
C2 S2 C3 S1 2.2(3) . . . . ?
C1 S1 C3 C4 177.9(5) . . . . ?
C1 S1 C3 S2 -1.9(3) . . . . ?
S2 C3 C4 S3 -180.0(3) . . . . ?
S1 C3 C4 S3 0.3(7) . . . . ?
S2 C3 C4 S4 -0.6(7) . . . . ?
S1 C3 C4 S4 179.7(3) . . . . ?
C5 S3 C4 C3 -175.6(5) . . . . ?
C5 S3 C4 S4 4.9(4) . . . . ?
C6 S4 C4 C3 175.7(5) . . . . ?
C6 S4 C4 S3 -4.8(4) . . . . ?
C7 S5 C5 C6 176.5(9) . . . . ?
C7 S5 C5 S3 -6.0(8) . . . . ?
C4 S3 C5 C6 -3.1(7) . . . . ?
C4 S3 C5 S5 179.2(5) . . . . ?
S5 C5 C6 S4 177.9(4) . . . . ?
S3 C5 C6 S4 0.2(9) . . . . ?
S5 C5 C6 S6 2.5(10) . . . . ?
S3 C5 C6 S6 -175.1(4) . . . . ?
C4 S4 C6 C5 2.8(7) . . . . ?
C4 S4 C6 S6 178.4(4) . . . . ?
C8 S6 C6 C5 -105.8(8) . . . . ?
C8 S6 C6 S4 78.8(6) . . . . ?
C2 C1 C9 O1 -178.6(5) . . . . ?
S1 C1 C9 O1 1.8(6) . . . . ?
C2 C1 C9 O2 1.5(9) . . . . ?
S1 C1 C9 O2 -178.1(4) . . . . ?
C1 C2 C10 O4 -179.1(5) . . . . ?
S2 C2 C10 O4 -0.7(6) . . . . ?
C1 C2 C10 O3 1.0(9) . . . . ?
S2 C2 C10 O3 179.4(4) . . . . ?
C15 N1 C11 C12 0.0(8) . . . . ?
C16 N1 C11 C12 -177.7(5) . . . . ?
N1 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C11 C12 C13 C13 -180.0(6) . . . 2_665 ?
C12 C13 C14 C15 0.2(8) . . . . ?
C13 C13 C14 C15 -179.4(6) 2_665 . . . ?
C11 N1 C15 C14 0.6(8) . . . . ?
C16 N1 C15 C14 178.3(5) . . . . ?
C13 C14 C15 N1 -0.7(9) . . . . ?
C15 N1 C16 C17 113.6(6) . . . . ?
C11 N1 C16 C17 -68.7(7) . . . . ?
N1 C16 C17 C18 -64.2(8) . . . . ?
C16 C17 C18 C19 -179.8(6) . . . . ?

_refine_diff_density_max         2.059
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1437617'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H56 N2 O8 S12'
_chemical_formula_weight         1149.64

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7149(6)
_cell_length_b                   13.5293(6)
_cell_length_c                   21.8111(9)
_cell_angle_alpha                78.118(4)
_cell_angle_beta                 83.149(4)
_cell_angle_gamma                86.593(4)
_cell_volume                     2783.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5399
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      26.2

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25623
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9785
_reflns_number_gt                5440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9785
_refine_ls_number_parameters     597
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0976
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_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_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 0.3170(2) 0.18412(12) 0.14114(9) 0.0827(5) Uani 1 1 d . . . . .
S2 S 0.4429(2) 0.33456(13) 0.19551(9) 0.0881(6) Uani 1 1 d . . . . .
S3 S 0.4567(2) 0.00294(14) 0.24360(11) 0.1037(7) Uani 1 1 d . . . . .
S4 S 0.5827(3) 0.15907(17) 0.29236(11) 0.1133(8) Uani 1 1 d . . . . .
S5 S 0.5036(4) -0.1616(2) 0.35498(16) 0.1701(13) Uani 1 1 d . . . . .
S6 S 0.6542(5) 0.0140(3) 0.40961(16) 0.223(2) Uani 1 1 d . . . . .
S7 S 0.1120(2) 1.03076(13) 0.80593(10) 0.1002(7) Uani 1 1 d . . . . .
S8 S 0.1871(2) 0.82192(12) 0.86605(9) 0.0855(6) Uani 1 1 d . . . . .
S9 S -0.0463(3) 0.9459(2) 0.70688(13) 0.1482(11) Uani 1 1 d . . . . .
S10 S 0.0353(3) 0.73834(18) 0.76309(11) 0.1160(8) Uani 1 1 d . . . . .
S11 S -0.1153(10) 0.9135(7) 0.5826(3) 0.384(4) Uani 1 1 d D U . . .
S12 S -0.0172(7) 0.6532(5) 0.6496(3) 0.286(3) Uani 1 1 d D . . . .
O1 O 0.1339(5) 0.2508(4) 0.0506(2) 0.0986(16) Uani 1 1 d . . . . .
O2 O 0.0894(5) 0.4097(4) 0.0604(2) 0.0992(16) Uani 1 1 d . . . . .
O3 O 0.1935(6) 0.5329(3) 0.1051(3) 0.0976(16) Uani 1 1 d . . . . .
O4 O 0.3617(6) 0.5359(3) 0.1641(3) 0.1057(17) Uani 1 1 d . . . . .
O5 O 0.2230(8) 1.1886(4) 0.8414(3) 0.154(3) Uani 1 1 d . . . . .
O6 O 0.3651(8) 1.1128(4) 0.9109(3) 0.129(2) Uani 1 1 d . . . . .
O7 O 0.4326(5) 0.9442(4) 0.9560(3) 0.1142(19) Uani 1 1 d . . . . .
O8 O 0.3619(5) 0.7899(3) 0.9603(2) 0.0977(16) Uani 1 1 d . . . . .
N1 N 0.2540(6) 0.4314(4) 0.9126(3) 0.0851(17) Uani 1 1 d . . . . .
N2 N 0.7735(6) 0.1549(4) 0.9038(3) 0.0785(15) Uani 1 1 d . . . . .
C1 C 0.2566(6) 0.3095(4) 0.1211(3) 0.0668(16) Uani 1 1 d . . . . .
C2 C 0.3125(7) 0.3776(4) 0.1465(3) 0.0684(16) Uani 1 1 d . . . . .
C3 C 0.4188(7) 0.2059(5) 0.1976(3) 0.0753(18) Uani 1 1 d . . . . .
C4 C 0.4761(7) 0.1327(5) 0.2387(3) 0.085(2) Uani 1 1 d . . . . .
C5 C 0.5201(10) -0.0328(7) 0.3173(4) 0.117(3) Uani 1 1 d . . . . .
C6 C 0.5785(10) 0.0359(7) 0.3396(4) 0.119(3) Uani 1 1 d . . . . .
C7 C 0.6694(13) -0.2109(8) 0.3317(6) 0.180(5) Uani 1 1 d . . . . .
C8 C 0.6601(17) 0.1283(13) 0.4304(8) 0.240(7) Uiso 1 1 d . . . . .
C9 C 0.1523(7) 0.3224(5) 0.0741(3) 0.0769(18) Uani 1 1 d . . . . .
C10 C 0.2872(8) 0.4909(5) 0.1388(4) 0.0808(19) Uani 1 1 d . . . . .
C11 C 0.2321(7) 1.0142(4) 0.8606(3) 0.0762(18) Uani 1 1 d . . . . .
C12 C 0.2679(7) 0.9193(4) 0.8880(3) 0.0701(17) Uani 1 1 d . . . . .
C13 C 0.1026(7) 0.9014(5) 0.8066(3) 0.0797(19) Uani 1 1 d . . . . .
C14 C 0.0394(8) 0.8672(6) 0.7650(4) 0.092(2) Uani 1 1 d . . . . .
C15 C -0.073(3) 0.8529(19) 0.6660(8) 0.286(8) Uani 1 1 d . U . . .
C16 C -0.0397(18) 0.7640(13) 0.6937(7) 0.212(7) Uani 1 1 d . . . . .
C17 C -0.2352(10) 0.8631(13) 0.6232(5) 0.198(5) Uani 1 1 d D U . . .
C18 C -0.1349(11) 0.6121(9) 0.6986(4) 0.151(5) Uani 1 1 d D . . . .
C19 C 0.2806(11) 1.1134(5) 0.8724(5) 0.107(3) Uani 1 1 d . . . . .
C20 C 0.3615(7) 0.8813(5) 0.9384(4) 0.0812(19) Uani 1 1 d . . . . .
C21 C 0.2524(8) 0.5261(5) 0.9238(4) 0.094(2) Uani 1 1 d . . . . .
H21 H 0.1841 0.5727 0.9087 0.113 Uiso 1 1 calc R U . . .
C22 C 0.3487(7) 0.5546(5) 0.9566(3) 0.085(2) Uani 1 1 d . . . . .
H22 H 0.3477 0.6210 0.9622 0.102 Uiso 1 1 calc R U . . .
C23 C 0.4476(6) 0.4857(4) 0.9817(3) 0.0648(16) Uani 1 1 d . . . . .
C24 C 0.4452(7) 0.3875(4) 0.9705(3) 0.0732(18) Uani 1 1 d . . . . .
H24 H 0.5098 0.3385 0.9867 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3492(7) 0.3637(4) 0.9363(3) 0.080(2) Uani 1 1 d . . . . .
H25 H 0.3497 0.2983 0.9292 0.096 Uiso 1 1 calc R U . . .
C26 C 0.1503(8) 0.4036(6) 0.8742(5) 0.105(3) Uani 1 1 d . . . . .
C27 C 0.1772(12) 0.4582(7) 0.8081(6) 0.130(4) Uani 1 1 d . . . . .
C28 C 0.3186(12) 0.4371(7) 0.7764(5) 0.123(3) Uani 1 1 d . . . . .
C29 C 0.3360(15) 0.5006(10) 0.7098(7) 0.171(5) Uani 1 1 d . . . . .
C30 C 0.4691(17) 0.4932(11) 0.6785(6) 0.185(6) Uani 1 1 d D . . . .
C31 C 0.481(4) 0.560(3) 0.6124(11) 0.325(12) Uani 1 1 d D U . . .
C32 C 0.565(4) 0.582(3) 0.5818(13) 0.338(12) Uani 1 1 d . U . . .
C33 C 0.603(2) 0.6504(16) 0.5146(8) 0.322(11) Uani 1 1 d . . . . .
C34 C 0.8657(7) 0.1954(4) 0.9313(3) 0.0765(18) Uani 1 1 d . . . . .
H34 H 0.8688 0.2654 0.9247 0.092 Uiso 1 1 calc R U . . .
C35 C 0.9555(7) 0.1377(4) 0.9686(3) 0.0732(18) Uani 1 1 d . . . . .
H35 H 1.0186 0.1684 0.9869 0.088 Uiso 1 1 calc R U . . .
C36 C 0.9526(6) 0.0328(4) 0.9792(3) 0.0646(16) Uani 1 1 d . . . . .
C37 C 0.8571(7) -0.0074(4) 0.9498(3) 0.081(2) Uani 1 1 d . . . . .
H37 H 0.8533 -0.0772 0.9549 0.097 Uiso 1 1 calc R U . . .
C38 C 0.7688(7) 0.0534(5) 0.9137(4) 0.089(2) Uani 1 1 d . . . . .
H38 H 0.7037 0.0244 0.8955 0.106 Uiso 1 1 calc R U . . .
C40 C 0.6742(8) 0.2201(5) 0.8629(5) 0.104(3) Uani 1 1 d . . . . .
C41 C 0.7280(14) 0.2243(7) 0.7924(6) 0.141(4) Uani 1 1 d . . . . .
C42 C 0.8593(14) 0.2772(8) 0.7733(5) 0.145(4) Uani 1 1 d D . . . .
C43 C 0.923(3) 0.287(2) 0.7046(7) 0.296(8) Uani 1 1 d D U . . .
C44 C 0.901(3) 0.284(2) 0.6657(8) 0.307(8) Uani 1 1 d . U . . .
C45 C 0.974(4) 0.334(3) 0.5882(18) 0.404(18) Uiso 1 1 d . . . . .
C46 C 0.972(4) 0.254(3) 0.580(2) 0.49(2) Uiso 1 1 d . . . . .
C47 C 0.864(4) 0.319(3) 0.5280(16) 0.473(18) Uiso 1 1 d . . . . .
H3 H 0.132(8) 0.492(6) 0.085(4) 0.13(3) Uiso 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
S1 C1 1.747(6) . ?
S1 C3 1.749(7) . ?
S2 C2 1.751(6) . ?
S2 C3 1.760(6) . ?
S3 C5 1.754(9) . ?
S3 C4 1.757(7) . ?
S4 C4 1.753(8) . ?
S4 C6 1.770(9) . ?
S5 C7 1.765(11) . ?
S5 C5 1.775(9) . ?
S6 C8 1.704(17) . ?
S6 C6 1.736(9) . ?
S7 C11 1.739(7) . ?
S7 C13 1.755(7) . ?
S8 C12 1.747(6) . ?
S8 C13 1.756(7) . ?
S9 C15 1.73(2) . ?
S9 C14 1.739(7) . ?
S10 C16 1.719(14) . ?
S10 C14 1.754(8) . ?
S11 C17 1.484(11) . ?
S11 C15 1.916(15) . ?
S12 C18 1.515(9) . ?
S12 C16 1.929(16) . ?
O1 C9 1.216(7) . ?
O2 C9 1.293(7) . ?
O3 C10 1.272(8) . ?
O4 C10 1.219(8) . ?
O5 C19 1.243(10) . ?
O6 C19 1.240(11) . ?
O7 C20 1.271(8) . ?
O8 C20 1.230(7) . ?
N1 C25 1.334(8) . ?
N1 C21 1.352(7) . ?
N1 C26 1.494(9) . ?
N2 C34 1.335(8) . ?
N2 C38 1.348(7) . ?
N2 C40 1.511(8) . ?
C1 C2 1.338(8) . ?
C1 C9 1.503(9) . ?
C2 C10 1.516(8) . ?
C3 C4 1.334(8) . ?
C5 C6 1.319(12) . ?
C11 C12 1.345(8) . ?
C11 C19 1.529(10) . ?
C12 C20 1.500(9) . ?
C13 C14 1.326(9) . ?
C15 C16 1.27(2) . ?
C15 C17 1.91(2) . ?
C21 C22 1.361(9) . ?
C22 C23 1.378(8) . ?
C23 C24 1.401(8) . ?
C23 C23 1.481(12) 2_667 ?
C24 C25 1.352(8) . ?
C26 C27 1.480(12) . ?
C27 C28 1.501(13) . ?
C28 C29 1.524(14) . ?
C29 C30 1.396(16) . ?
C30 C31 1.534(17) . ?
C31 C32 1.01(4) . ?
C32 C33 1.58(2) . ?
C34 C35 1.363(8) . ?
C35 C36 1.392(7) . ?
C36 C37 1.383(8) . ?
C36 C36 1.493(11) 2_757 ?
C37 C38 1.358(8) . ?
C40 C41 1.554(14) . ?
C41 C42 1.474(14) . ?
C42 C43 1.534(15) . ?
C43 C44 0.91(2) . ?
C44 C45 1.77(4) . ?
C44 C46 2.03(4) . ?
C45 C46 1.13(5) . ?
C46 C47 1.71(5) . ?

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
C1 S1 C3 95.0(3) . . ?
C2 S2 C3 94.3(3) . . ?
C5 S3 C4 94.2(4) . . ?
C4 S4 C6 94.8(4) . . ?
C7 S5 C5 100.3(5) . . ?
C8 S6 C6 106.7(7) . . ?
C11 S7 C13 94.8(3) . . ?
C12 S8 C13 95.2(3) . . ?
C15 S9 C14 95.9(7) . . ?
C16 S10 C14 92.1(6) . . ?
C17 S11 C15 66.8(9) . . ?
C18 S12 C16 81.9(7) . . ?
C25 N1 C21 118.9(6) . . ?
C25 N1 C26 121.0(6) . . ?
C21 N1 C26 120.1(6) . . ?
C34 N2 C38 118.7(6) . . ?
C34 N2 C40 121.5(5) . . ?
C38 N2 C40 119.8(6) . . ?
C2 C1 C9 130.8(6) . . ?
C2 C1 S1 117.2(5) . . ?
C9 C1 S1 112.0(4) . . ?
C1 C2 C10 131.2(6) . . ?
C1 C2 S2 117.6(5) . . ?
C10 C2 S2 111.1(5) . . ?
C4 C3 S1 124.0(5) . . ?
C4 C3 S2 121.8(6) . . ?
S1 C3 S2 114.2(4) . . ?
C3 C4 S4 121.9(5) . . ?
C3 C4 S3 124.4(6) . . ?
S4 C4 S3 113.7(4) . . ?
C6 C5 S3 118.5(7) . . ?
C6 C5 S5 125.2(8) . . ?
S3 C5 S5 116.3(6) . . ?
C5 C6 S6 125.4(8) . . ?
C5 C6 S4 116.2(7) . . ?
S6 C6 S4 118.4(7) . . ?
O1 C9 O2 124.1(7) . . ?
O1 C9 C1 118.2(6) . . ?
O2 C9 C1 117.8(6) . . ?
O4 C10 O3 124.5(7) . . ?
O4 C10 C2 117.1(7) . . ?
O3 C10 C2 118.3(6) . . ?
C12 C11 C19 128.2(7) . . ?
C12 C11 S7 118.1(5) . . ?
C19 C11 S7 113.6(6) . . ?
C11 C12 C20 130.5(6) . . ?
C11 C12 S8 116.7(5) . . ?
C20 C12 S8 112.7(5) . . ?
C14 C13 S7 122.6(6) . . ?
C14 C13 S8 123.2(5) . . ?
S7 C13 S8 114.2(4) . . ?
C13 C14 S9 123.1(6) . . ?
C13 C14 S10 123.1(6) . . ?
S9 C14 S10 113.8(5) . . ?
C16 C15 S9 114.0(12) . . ?
C16 C15 S11 134.9(18) . . ?
S9 C15 S11 110.0(13) . . ?
C16 C15 C17 115(2) . . ?
S9 C15 C17 119.0(14) . . ?
S11 C15 C17 45.7(5) . . ?
C15 C16 S10 123.4(15) . . ?
C15 C16 S12 121.4(14) . . ?
S10 C16 S12 112.8(10) . . ?
S11 C17 C15 67.5(8) . . ?
O5 C19 O6 127.2(8) . . ?
O5 C19 C11 112.3(10) . . ?
O6 C19 C11 120.5(8) . . ?
O8 C20 O7 124.8(7) . . ?
O8 C20 C12 116.3(6) . . ?
O7 C20 C12 118.9(6) . . ?
N1 C21 C22 121.5(6) . . ?
C21 C22 C23 120.4(6) . . ?
C22 C23 C24 117.0(6) . . ?
C22 C23 C23 121.6(6) . 2_667 ?
C24 C23 C23 121.4(7) . 2_667 ?
C25 C24 C23 120.2(6) . . ?
N1 C25 C24 121.9(6) . . ?
C27 C26 N1 109.8(7) . . ?
C26 C27 C28 114.5(8) . . ?
C27 C28 C29 109.6(10) . . ?
C30 C29 C28 113.9(12) . . ?
C29 C30 C31 111.4(18) . . ?
C32 C31 C30 131(5) . . ?
C31 C32 C33 140(5) . . ?
N2 C34 C35 122.3(6) . . ?
C34 C35 C36 119.9(6) . . ?
C37 C36 C35 116.8(6) . . ?
C37 C36 C36 121.8(6) . 2_757 ?
C35 C36 C36 121.4(7) . 2_757 ?
C38 C37 C36 121.0(6) . . ?
N2 C38 C37 121.3(6) . . ?
N2 C40 C41 109.2(7) . . ?
C42 C41 C40 112.7(8) . . ?
C41 C42 C43 118.0(14) . . ?
C44 C43 C42 141(4) . . ?
C43 C44 C45 134(4) . . ?
C43 C44 C46 146(4) . . ?
C45 C44 C46 33.7(15) . . ?
C46 C45 C44 86(4) . . ?
C45 C46 C47 78(3) . . ?
C45 C46 C44 60(3) . . ?
C47 C46 C44 107(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
C3 S1 C1 C2 6.8(6) . . . . ?
C3 S1 C1 C9 -176.0(5) . . . . ?
C9 C1 C2 C10 2.3(12) . . . . ?
S1 C1 C2 C10 178.8(6) . . . . ?
C9 C1 C2 S2 -175.0(6) . . . . ?
S1 C1 C2 S2 1.5(7) . . . . ?
C3 S2 C2 C1 -9.0(6) . . . . ?
C3 S2 C2 C10 173.2(5) . . . . ?
C1 S1 C3 C4 168.2(6) . . . . ?
C1 S1 C3 S2 -12.7(4) . . . . ?
C2 S2 C3 C4 -167.6(6) . . . . ?
C2 S2 C3 S1 13.3(4) . . . . ?
S1 C3 C4 S4 177.5(4) . . . . ?
S2 C3 C4 S4 -1.5(9) . . . . ?
S1 C3 C4 S3 -0.9(10) . . . . ?
S2 C3 C4 S3 -180.0(4) . . . . ?
C6 S4 C4 C3 166.2(7) . . . . ?
C6 S4 C4 S3 -15.2(5) . . . . ?
C5 S3 C4 C3 -165.8(7) . . . . ?
C5 S3 C4 S4 15.6(5) . . . . ?
C4 S3 C5 C6 -10.3(9) . . . . ?
C4 S3 C5 S5 171.2(5) . . . . ?
C7 S5 C5 C6 -82.3(11) . . . . ?
C7 S5 C5 S3 96.0(7) . . . . ?
S3 C5 C6 S6 -176.9(5) . . . . ?
S5 C5 C6 S6 1.4(15) . . . . ?
S3 C5 C6 S4 1.3(12) . . . . ?
S5 C5 C6 S4 179.6(5) . . . . ?
C8 S6 C6 C5 -159.9(11) . . . . ?
C8 S6 C6 S4 22.0(9) . . . . ?
C4 S4 C6 C5 8.5(9) . . . . ?
C4 S4 C6 S6 -173.2(6) . . . . ?
C2 C1 C9 O1 168.5(7) . . . . ?
S1 C1 C9 O1 -8.1(8) . . . . ?
C2 C1 C9 O2 -10.3(11) . . . . ?
S1 C1 C9 O2 173.0(5) . . . . ?
C1 C2 C10 O4 -174.3(7) . . . . ?
S2 C2 C10 O4 3.1(9) . . . . ?
C1 C2 C10 O3 3.6(12) . . . . ?
S2 C2 C10 O3 -178.9(6) . . . . ?
C13 S7 C11 C12 -5.3(6) . . . . ?
C13 S7 C11 C19 176.3(5) . . . . ?
C19 C11 C12 C20 1.5(12) . . . . ?
S7 C11 C12 C20 -176.6(6) . . . . ?
C19 C11 C12 S8 177.3(6) . . . . ?
S7 C11 C12 S8 -0.8(8) . . . . ?
C13 S8 C12 C11 6.4(6) . . . . ?
C13 S8 C12 C20 -177.0(5) . . . . ?
C11 S7 C13 C14 -169.2(7) . . . . ?
C11 S7 C13 S8 9.5(4) . . . . ?
C12 S8 C13 C14 168.9(7) . . . . ?
C12 S8 C13 S7 -9.8(4) . . . . ?
S7 C13 C14 S9 -2.4(10) . . . . ?
S8 C13 C14 S9 179.1(4) . . . . ?
S7 C13 C14 S10 177.3(4) . . . . ?
S8 C13 C14 S10 -1.3(10) . . . . ?
C15 S9 C14 C13 170.9(11) . . . . ?
C15 S9 C14 S10 -8.8(10) . . . . ?
C16 S10 C14 C13 -172.6(9) . . . . ?
C16 S10 C14 S9 7.1(7) . . . . ?
C14 S9 C15 C16 7(2) . . . . ?
C14 S9 C15 S11 -162.0(11) . . . . ?
C14 S9 C15 C17 148.4(12) . . . . ?
S9 C15 C16 S10 -4(3) . . . . ?
S11 C15 C16 S10 162.3(15) . . . . ?
C17 C15 C16 S10 -146.2(11) . . . . ?
S9 C15 C16 S12 -164.7(9) . . . . ?
S11 C15 C16 S12 1(4) . . . . ?
C17 C15 C16 S12 53(3) . . . . ?
C14 S10 C16 C15 -2(2) . . . . ?
C14 S10 C16 S12 160.3(9) . . . . ?
C12 C11 C19 O5 -176.8(7) . . . . ?
S7 C11 C19 O5 1.3(9) . . . . ?
C12 C11 C19 O6 1.1(13) . . . . ?
S7 C11 C19 O6 179.2(7) . . . . ?
C11 C12 C20 O8 171.2(7) . . . . ?
S8 C12 C20 O8 -4.8(8) . . . . ?
C11 C12 C20 O7 -8.1(11) . . . . ?
S8 C12 C20 O7 176.0(5) . . . . ?
C25 N1 C21 C22 2.5(12) . . . . ?
C26 N1 C21 C22 -177.6(8) . . . . ?
N1 C21 C22 C23 -2.7(12) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C21 C22 C23 C23 -179.2(8) . . . 2_667 ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C23 C24 C25 -179.3(7) 2_667 . . . ?
C21 N1 C25 C24 -0.9(11) . . . . ?
C26 N1 C25 C24 179.1(7) . . . . ?
C23 C24 C25 N1 -0.5(11) . . . . ?
C25 N1 C26 C27 -112.2(8) . . . . ?
C21 N1 C26 C27 67.8(10) . . . . ?
N1 C26 C27 C28 59.3(10) . . . . ?
C26 C27 C28 C29 -177.7(8) . . . . ?
C27 C28 C29 C30 174.3(11) . . . . ?
C28 C29 C30 C31 -178.9(18) . . . . ?
C29 C30 C31 C32 166(7) . . . . ?
C30 C31 C32 C33 -178(3) . . . . ?
C38 N2 C34 C35 0.4(10) . . . . ?
C40 N2 C34 C35 179.7(7) . . . . ?
N2 C34 C35 C36 -0.1(11) . . . . ?
C34 C35 C36 C37 0.7(10) . . . . ?
C34 C35 C36 C36 -178.7(7) . . . 2_757 ?
C35 C36 C37 C38 -1.5(10) . . . . ?
C36 C36 C37 C38 177.9(8) 2_757 . . . ?
C34 N2 C38 C37 -1.2(11) . . . . ?
C40 N2 C38 C37 179.5(7) . . . . ?
C36 C37 C38 N2 1.8(12) . . . . ?
C34 N2 C40 C41 101.6(8) . . . . ?
C38 N2 C40 C41 -79.1(9) . . . . ?
N2 C40 C41 C42 -66.4(9) . . . . ?
C40 C41 C42 C43 -179.6(13) . . . . ?
C41 C42 C43 C44 19(7) . . . . ?
C42 C43 C44 C45 157(3) . . . . ?
C42 C43 C44 C46 -152(4) . . . . ?
C43 C44 C45 C46 128(6) . . . . ?
C44 C45 C46 C47 117(2) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1437618'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H72 N2 O8 S12'
_chemical_formula_weight         1261.94

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6659(6)
_cell_length_b                   13.4126(7)
_cell_length_c                   25.3171(17)
_cell_angle_alpha                76.598(5)
_cell_angle_beta                 79.897(5)
_cell_angle_gamma                86.413(5)
_cell_volume                     3142.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6022
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      26.9

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30599
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11047
_reflns_number_gt                7374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11047
_refine_ls_number_parameters     675
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.003
_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_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 0.57302(18) -0.31893(11) 0.32857(7) 0.0580(4) Uani 1 1 d . . . . .
S2 S 0.69671(17) -0.17373(10) 0.37751(7) 0.0561(4) Uani 1 1 d . . . . .
S3 S 0.4451(2) -0.13465(13) 0.24614(8) 0.0745(5) Uani 1 1 d . . . . .
S4 S 0.5687(2) 0.01733(11) 0.29027(8) 0.0682(5) Uani 1 1 d . . . . .
S5 S 0.3856(4) 0.0229(2) 0.14582(11) 0.1294(11) Uani 1 1 d . . . . .
S6 S 0.5268(3) 0.19117(16) 0.19542(11) 0.1101(9) Uani 1 1 d . . . . .
S7 S 1.20056(18) -0.16773(10) 0.38347(7) 0.0588(4) Uani 1 1 d . . . . .
S8 S 1.1364(2) 0.04760(11) 0.33207(7) 0.0632(5) Uani 1 1 d . . . . .
S9 S 1.0523(2) -0.24212(12) 0.29341(8) 0.0690(5) Uani 1 1 d . . . . .
S10 S 0.9793(2) -0.02683(14) 0.24732(9) 0.0807(6) Uani 1 1 d . . . . .
S11 S 0.9053(5) -0.3249(3) 0.21804(18) 0.1676(15) Uani 1 1 d . . . . .
S12 S 0.8244(5) -0.0822(3) 0.16520(16) 0.1684(15) Uani 1 1 d D . . . .
O1 O 0.6485(5) -0.5240(3) 0.35393(19) 0.0676(12) Uani 1 1 d . . . . .
O2 O 0.8092(4) -0.5284(3) 0.40701(18) 0.0616(11) Uani 1 1 d . . . . .
O3 O 0.9105(4) -0.4096(3) 0.44632(18) 0.0630(12) Uani 1 1 d . . . . .
O4 O 0.8718(5) -0.2489(3) 0.45480(18) 0.0648(12) Uani 1 1 d . . . . .
O5 O 1.3637(5) -0.2083(3) 0.46610(19) 0.0656(12) Uani 1 1 d . . . . .
O6 O 1.4371(5) -0.0537(3) 0.4640(2) 0.0743(13) Uani 1 1 d . . . . .
O7 O 1.3779(6) 0.1200(3) 0.4253(2) 0.0786(14) Uani 1 1 d . . . . .
O8 O 1.2494(6) 0.2030(3) 0.3630(2) 0.0882(16) Uani 1 1 d . . . . .
N1 N 0.7866(5) 0.1612(3) 0.4157(2) 0.0517(12) Uani 1 1 d . . . . .
N2 N 1.7423(5) 0.5612(3) -0.4255(2) 0.0540(13) Uani 1 1 d . . . . .
C1 C 0.6981(6) -0.3679(4) 0.3711(2) 0.0438(13) Uani 1 1 d . . . . .
C2 C 0.7533(6) -0.3017(4) 0.3939(2) 0.0442(13) Uani 1 1 d . . . . .
C3 C 0.5991(6) -0.1903(4) 0.3283(2) 0.0505(14) Uani 1 1 d . . . . .
C4 C 0.5474(6) -0.1130(4) 0.2931(3) 0.0580(16) Uani 1 1 d . . . . .
C5 C 0.4527(8) -0.0076(5) 0.2074(3) 0.075(2) Uani 1 1 d . . . . .
C6 C 0.5080(8) 0.0602(5) 0.2274(3) 0.078(2) Uani 1 1 d . . . . .
C7 C 0.3276(15) -0.0922(9) 0.1409(5) 0.181(6) Uani 1 1 d . . . . .
H7A H 0.4068 -0.1355 0.1316 0.271 Uiso 1 1 calc R U . . .
H7B H 0.2699 -0.0808 0.1127 0.271 Uiso 1 1 calc R U . . .
H7C H 0.2736 -0.1248 0.1755 0.271 Uiso 1 1 calc R U . . .
C8 C 0.3606(11) 0.2370(6) 0.2174(4) 0.126(4) Uani 1 1 d . . . . .
H8A H 0.2915 0.1988 0.2079 0.189 Uiso 1 1 calc R U . . .
H8B H 0.3519 0.3082 0.1998 0.189 Uiso 1 1 calc R U . . .
H8C H 0.3463 0.2296 0.2566 0.189 Uiso 1 1 calc R U . . .
C9 C 0.7194(6) -0.4817(4) 0.3772(2) 0.0486(14) Uani 1 1 d . . . . .
C10 C 0.8523(6) -0.3202(4) 0.4346(2) 0.0510(14) Uani 1 1 d . . . . .
C11 C 1.2789(6) -0.0723(4) 0.4039(2) 0.0467(14) Uani 1 1 d . . . . .
C12 C 1.2490(6) 0.0255(4) 0.3805(2) 0.0488(14) Uani 1 1 d . . . . .
C13 C 1.1232(6) -0.0828(4) 0.3325(2) 0.0515(14) Uani 1 1 d . . . . .
C14 C 1.0599(6) -0.1134(4) 0.2965(3) 0.0543(15) Uani 1 1 d . . . . .
C15 C 0.9664(11) -0.2158(6) 0.2374(4) 0.107(3) Uani 1 1 d . . . . .
C16 C 0.9340(11) -0.1195(7) 0.2165(4) 0.110(3) Uani 1 1 d . . . . .
C17 C 1.0327(8) -0.3145(6) 0.1792(4) 0.098(3) Uani 1 1 d . . . . .
H17A H 1.0111 -0.3008 0.1425 0.146 Uiso 1 1 calc R U . . .
H17B H 1.0878 -0.3769 0.1857 0.146 Uiso 1 1 calc R U . . .
H17C H 1.0850 -0.2589 0.1831 0.146 Uiso 1 1 calc R U . . .
C18 C 0.8473(13) 0.0477(8) 0.1431(5) 0.084(4) Uani 0.640(12) 1 d . . P A 1
H18A H 0.8157 0.0802 0.1733 0.127 Uiso 0.640(12) 1 calc R U P A 1
H18B H 0.7939 0.0744 0.1141 0.127 Uiso 0.640(12) 1 calc R U P A 1
H18C H 0.9451 0.0609 0.1296 0.127 Uiso 0.640(12) 1 calc R U P A 1
C18' C 0.9814(13) -0.0619(12) 0.1301(5) 0.041(5) Uani 0.360(12) 1 d D . P A 2
C19 C 1.3664(6) -0.1155(4) 0.4481(3) 0.0539(15) Uani 1 1 d . . . . .
C20 C 1.2965(7) 0.1240(4) 0.3904(3) 0.0626(18) Uani 1 1 d . . . . .
C21 C 0.8759(6) 0.2008(4) 0.4396(2) 0.0533(15) Uani 1 1 d . . . . .
H21 H 0.8805 0.2716 0.4337 0.064 Uiso 1 1 calc R U . . .
C22 C 0.9607(6) 0.1401(4) 0.4724(2) 0.0503(14) Uani 1 1 d . . . . .
H22 H 1.0217 0.1698 0.4886 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9558(6) 0.0341(4) 0.4816(2) 0.0439(13) Uani 1 1 d . . . . .
C24 C 0.8644(6) -0.0058(4) 0.4559(3) 0.0552(15) Uani 1 1 d . . . . .
H24 H 0.8595 -0.0764 0.4607 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7812(7) 0.0581(4) 0.4237(3) 0.0593(17) Uani 1 1 d . . . . .
H25 H 0.7195 0.0302 0.4070 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6922(7) 0.2285(4) 0.3806(3) 0.0679(19) Uani 1 1 d . . . . .
C27 C 0.7547(10) 0.2411(6) 0.3188(4) 0.090(3) Uani 1 1 d . . . . .
C28 C 0.8897(11) 0.2985(6) 0.3023(3) 0.099(3) Uani 1 1 d D . . . .
C29 C 0.942(3) 0.3104(16) 0.2403(5) 0.261(12) Uani 1 1 d D . . . .
C30 C 0.958(3) 0.3504(19) 0.2065(6) 0.309(15) Uani 1 1 d . . . . .
C31 C 1.024(2) 0.3966(16) 0.1450(7) 0.243(7) Uani 1 1 d D U . . .
C32 C 1.046(2) 0.3113(16) 0.1206(8) 0.265(7) Uani 1 1 d D U . . .
C33 C 1.123(3) 0.3452(19) 0.0589(8) 0.313(8) Uani 1 1 d D U . . .
C34 C 1.160(3) 0.2468(18) 0.0292(10) 0.330(10) Uani 1 1 d D U . . .
C35 C 1.234(3) 0.224(2) -0.0220(11) 0.379(13) Uiso 1 1 d D U . . .
C36 C 1.282(2) 0.113(2) -0.0221(11) 0.336(11) Uiso 1 1 d D U . . .
C37 C 1.162(4) 0.042(2) -0.0004(17) 0.54(2) Uiso 1 1 d D U . . .
C38 C 1.7446(7) 0.4672(4) -0.4357(3) 0.0614(17) Uani 1 1 d . . . . .
H38 H 1.8122 0.4190 -0.4235 0.074 Uiso 1 1 calc R U . . .
C39 C 1.6490(6) 0.4413(4) -0.4638(3) 0.0570(16) Uani 1 1 d . . . . .
H39 H 1.6499 0.3751 -0.4693 0.068 Uiso 1 1 calc R U . . .
C40 C 1.5511(6) 0.5128(4) -0.4841(2) 0.0443(13) Uani 1 1 d . . . . .
C41 C 1.5541(6) 0.6103(4) -0.4736(2) 0.0485(14) Uani 1 1 d . . . . .
H41 H 1.4906 0.6610 -0.4868 0.058 Uiso 1 1 calc R U . . .
C42 C 1.6491(6) 0.6317(4) -0.4442(3) 0.0517(15) Uani 1 1 d . . . . .
H42 H 1.6488 0.6967 -0.4370 0.062 Uiso 1 1 calc R U . . .
C43 C 1.8458(7) 0.5851(5) -0.3928(3) 0.0685(19) Uani 1 1 d . . . . .
C44 C 1.8152(9) 0.5203(5) -0.3340(4) 0.084(2) Uani 1 1 d . . . . .
C45 C 1.6677(9) 0.5389(5) -0.3044(3) 0.079(2) Uani 1 1 d . . . . .
C46 C 1.6388(13) 0.4702(7) -0.2452(4) 0.113(3) Uani 1 1 d . . . . .
C47 C 1.4887(13) 0.4851(8) -0.2170(4) 0.127(4) Uani 1 1 d . . . . .
C48 C 1.452(2) 0.4077(11) -0.1598(6) 0.202(7) Uani 1 1 d D . . . .
C49 C 1.446(4) 0.453(2) -0.1140(7) 0.47(2) Uani 1 1 d D U . . .
C50 C 1.382(3) 0.5534(16) -0.0766(14) 0.340(16) Uani 1 1 d . U . . .
C51 C 1.349(3) 0.668(2) -0.0422(8) 0.299(11) Uani 1 1 d . U . . .
C52 C 1.260(4) 0.662(2) 0.0068(12) 0.336(11) Uani 1 1 d . U . . .
C53 C 1.298(3) 0.7787(18) 0.0047(10) 0.296(10) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.756(5) . ?
S1 C3 1.757(5) . ?
S2 C2 1.747(5) . ?
S2 C3 1.749(6) . ?
S3 C4 1.755(7) . ?
S3 C5 1.757(7) . ?
S4 C6 1.752(8) . ?
S4 C4 1.757(6) . ?
S5 C7 1.714(11) . ?
S5 C5 1.744(7) . ?
S6 C8 1.729(10) . ?
S6 C6 1.761(7) . ?
S7 C11 1.746(5) . ?
S7 C13 1.754(6) . ?
S8 C12 1.743(6) . ?
S8 C13 1.760(6) . ?
S9 C15 1.723(8) . ?
S9 C14 1.753(6) . ?
S10 C16 1.728(8) . ?
S10 C14 1.750(6) . ?
S11 C17 1.427(8) . ?
S11 C15 1.809(8) . ?
S12 C18' 1.624(12) . ?
S12 C18 1.718(11) . ?
S12 C16 1.782(8) . ?
O1 C9 1.219(7) . ?
O2 C9 1.287(7) . ?
O3 C10 1.285(6) . ?
O4 C10 1.223(6) . ?
O5 C19 1.223(6) . ?
O6 C19 1.279(7) . ?
O7 C20 1.273(8) . ?
O8 C20 1.233(8) . ?
N1 C21 1.334(7) . ?
N1 C25 1.354(6) . ?
N1 C26 1.499(7) . ?
N2 C42 1.329(7) . ?
N2 C38 1.343(7) . ?
N2 C43 1.496(8) . ?
C1 C2 1.345(7) . ?
C1 C9 1.504(7) . ?
C2 C10 1.495(8) . ?
C3 C4 1.335(8) . ?
C5 C6 1.320(10) . ?
C11 C12 1.344(7) . ?
C11 C19 1.508(8) . ?
C12 C20 1.513(8) . ?
C13 C14 1.330(8) . ?
C15 C16 1.318(11) . ?
C21 C22 1.366(8) . ?
C22 C23 1.389(7) . ?
C23 C24 1.381(7) . ?
C23 C23 1.492(10) 2_756 ?
C24 C25 1.366(8) . ?
C26 C27 1.550(11) . ?
C27 C28 1.502(12) . ?
C28 C29 1.536(13) . ?
C29 C30 0.893(17) . ?
C30 C31 1.57(2) . ?
C31 C32 1.410(16) . ?
C32 C33 1.583(16) . ?
C33 C34 1.656(17) . ?
C34 C35 1.450(17) . ?
C35 C36 1.541(17) . ?
C36 C37 1.484(18) . ?
C38 C39 1.365(8) . ?
C39 C40 1.381(8) . ?
C40 C41 1.397(7) . ?
C40 C40 1.481(11) 2_864 ?
C41 C42 1.361(8) . ?
C43 C44 1.529(11) . ?
C44 C45 1.525(11) . ?
C45 C46 1.554(11) . ?
C46 C47 1.523(14) . ?
C47 C48 1.573(16) . ?
C48 C49 1.418(18) . ?
C49 C50 1.83(4) . ?
C50 C51 1.92(4) . ?
C51 C52 1.37(3) . ?
C52 C53 1.62(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
C1 S1 C3 94.4(3) . . ?
C2 S2 C3 95.1(3) . . ?
C4 S3 C5 94.6(3) . . ?
C6 S4 C4 94.4(3) . . ?
C7 S5 C5 103.3(4) . . ?
C8 S6 C6 99.9(4) . . ?
C11 S7 C13 95.0(3) . . ?
C12 S8 C13 94.7(3) . . ?
C15 S9 C14 94.6(3) . . ?
C16 S10 C14 94.7(3) . . ?
C17 S11 C15 84.4(5) . . ?
C18' S12 C16 76.9(6) . . ?
C18 S12 C16 103.6(5) . . ?
C21 N1 C25 119.1(5) . . ?
C21 N1 C26 121.4(5) . . ?
C25 N1 C26 119.5(5) . . ?
C42 N2 C38 120.1(5) . . ?
C42 N2 C43 120.7(5) . . ?
C38 N2 C43 119.1(5) . . ?
C2 C1 C9 131.2(5) . . ?
C2 C1 S1 117.4(4) . . ?
C9 C1 S1 111.3(4) . . ?
C1 C2 C10 130.3(5) . . ?
C1 C2 S2 117.0(4) . . ?
C10 C2 S2 112.5(4) . . ?
C4 C3 S2 123.9(4) . . ?
C4 C3 S1 121.7(5) . . ?
S2 C3 S1 114.4(3) . . ?
C3 C4 S3 121.7(5) . . ?
C3 C4 S4 124.4(5) . . ?
S3 C4 S4 113.8(3) . . ?
C6 C5 S5 123.6(6) . . ?
C6 C5 S3 117.2(6) . . ?
S5 C5 S3 119.2(5) . . ?
C5 C6 S4 117.9(5) . . ?
C5 C6 S6 124.9(6) . . ?
S4 C6 S6 117.2(5) . . ?
O1 C9 O2 124.2(5) . . ?
O1 C9 C1 117.3(5) . . ?
O2 C9 C1 118.5(5) . . ?
O4 C10 O3 124.3(6) . . ?
O4 C10 C2 117.5(5) . . ?
O3 C10 C2 118.2(5) . . ?
C12 C11 C19 130.4(5) . . ?
C12 C11 S7 117.1(5) . . ?
C19 C11 S7 112.5(4) . . ?
C11 C12 C20 129.7(6) . . ?
C11 C12 S8 117.9(4) . . ?
C20 C12 S8 112.3(4) . . ?
C14 C13 S7 123.3(4) . . ?
C14 C13 S8 122.1(5) . . ?
S7 C13 S8 114.6(3) . . ?
C13 C14 S10 122.2(4) . . ?
C13 C14 S9 123.4(5) . . ?
S10 C14 S9 114.4(4) . . ?
C16 C15 S9 118.4(6) . . ?
C16 C15 S11 124.5(7) . . ?
S9 C15 S11 116.5(5) . . ?
C15 C16 S10 117.8(6) . . ?
C15 C16 S12 123.3(7) . . ?
S10 C16 S12 118.2(5) . . ?
O5 C19 O6 125.0(6) . . ?
O5 C19 C11 116.5(5) . . ?
O6 C19 C11 118.5(5) . . ?
O8 C20 O7 125.7(6) . . ?
O8 C20 C12 114.8(7) . . ?
O7 C20 C12 119.5(6) . . ?
N1 C21 C22 121.8(5) . . ?
C21 C22 C23 120.0(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C23 121.2(6) . 2_756 ?
C22 C23 C23 121.3(6) . 2_756 ?
C25 C24 C23 120.3(5) . . ?
N1 C25 C24 121.3(5) . . ?
N1 C26 C27 110.4(6) . . ?
C28 C27 C26 113.2(6) . . ?
C27 C28 C29 109.9(13) . . ?
C30 C29 C28 149(3) . . ?
C29 C30 C31 162(4) . . ?
C32 C31 C30 104.4(18) . . ?
C31 C32 C33 110.2(19) . . ?
C32 C33 C34 112(2) . . ?
C35 C34 C33 140(2) . . ?
C34 C35 C36 118.1(18) . . ?
C37 C36 C35 110.7(16) . . ?
N2 C38 C39 120.9(5) . . ?
C38 C39 C40 120.5(5) . . ?
C39 C40 C41 116.8(5) . . ?
C39 C40 C40 121.4(6) . 2_864 ?
C41 C40 C40 121.8(6) . 2_864 ?
C42 C41 C40 120.5(5) . . ?
N2 C42 C41 121.0(5) . . ?
N2 C43 C44 109.3(5) . . ?
C45 C44 C43 113.2(6) . . ?
C44 C45 C46 111.9(7) . . ?
C47 C46 C45 111.6(8) . . ?
C46 C47 C48 112.3(12) . . ?
C49 C48 C47 113.8(13) . . ?
C48 C49 C50 151(3) . . ?
C49 C50 C51 169(2) . . ?
C52 C51 C50 121(3) . . ?
C51 C52 C53 88(2) . . ?

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
C3 S1 C1 C2 8.4(5) . . . . ?
C3 S1 C1 C9 -174.1(4) . . . . ?
C9 C1 C2 C10 -2.0(10) . . . . ?
S1 C1 C2 C10 175.0(5) . . . . ?
C9 C1 C2 S2 -178.2(5) . . . . ?
S1 C1 C2 S2 -1.2(6) . . . . ?
C3 S2 C2 C1 -6.7(5) . . . . ?
C3 S2 C2 C10 176.4(4) . . . . ?
C2 S2 C3 C4 -168.0(6) . . . . ?
C2 S2 C3 S1 12.2(4) . . . . ?
C1 S1 C3 C4 167.5(5) . . . . ?
C1 S1 C3 S2 -12.6(4) . . . . ?
S2 C3 C4 S3 -177.8(3) . . . . ?
S1 C3 C4 S3 2.0(8) . . . . ?
S2 C3 C4 S4 0.1(8) . . . . ?
S1 C3 C4 S4 179.9(3) . . . . ?
C5 S3 C4 C3 -167.8(6) . . . . ?
C5 S3 C4 S4 14.1(4) . . . . ?
C6 S4 C4 C3 168.0(6) . . . . ?
C6 S4 C4 S3 -14.0(4) . . . . ?
C7 S5 C5 C6 -179.5(9) . . . . ?
C7 S5 C5 S3 -0.5(8) . . . . ?
C4 S3 C5 C6 -8.7(7) . . . . ?
C4 S3 C5 S5 172.2(5) . . . . ?
S5 C5 C6 S4 179.2(4) . . . . ?
S3 C5 C6 S4 0.2(9) . . . . ?
S5 C5 C6 S6 -1.3(11) . . . . ?
S3 C5 C6 S6 179.7(4) . . . . ?
C4 S4 C6 C5 8.5(7) . . . . ?
C4 S4 C6 S6 -171.1(5) . . . . ?
C8 S6 C6 C5 83.3(8) . . . . ?
C8 S6 C6 S4 -97.1(6) . . . . ?
C2 C1 C9 O1 175.7(6) . . . . ?
S1 C1 C9 O1 -1.5(7) . . . . ?
C2 C1 C9 O2 -3.4(9) . . . . ?
S1 C1 C9 O2 179.5(4) . . . . ?
C1 C2 C10 O4 -170.0(6) . . . . ?
S2 C2 C10 O4 6.3(7) . . . . ?
C1 C2 C10 O3 9.5(9) . . . . ?
S2 C2 C10 O3 -174.2(4) . . . . ?
C13 S7 C11 C12 5.1(5) . . . . ?
C13 S7 C11 C19 -177.4(4) . . . . ?
C19 C11 C12 C20 1.3(10) . . . . ?
S7 C11 C12 C20 178.3(5) . . . . ?
C19 C11 C12 S8 -177.2(5) . . . . ?
S7 C11 C12 S8 -0.2(6) . . . . ?
C13 S8 C12 C11 -4.8(5) . . . . ?
C13 S8 C12 C20 176.4(4) . . . . ?
C11 S7 C13 C14 171.5(6) . . . . ?
C11 S7 C13 S8 -8.2(4) . . . . ?
C12 S8 C13 C14 -171.6(5) . . . . ?
C12 S8 C13 S7 8.1(4) . . . . ?
S7 C13 C14 S10 178.2(3) . . . . ?
S8 C13 C14 S10 -2.2(8) . . . . ?
S7 C13 C14 S9 -3.0(8) . . . . ?
S8 C13 C14 S9 176.7(3) . . . . ?
C16 S10 C14 C13 177.0(6) . . . . ?
C16 S10 C14 S9 -2.0(5) . . . . ?
C15 S9 C14 C13 -177.2(6) . . . . ?
C15 S9 C14 S10 1.8(5) . . . . ?
C14 S9 C15 C16 -0.8(10) . . . . ?
C14 S9 C15 S11 -172.2(6) . . . . ?
C17 S11 C15 C16 92.4(11) . . . . ?
C17 S11 C15 S9 -96.8(7) . . . . ?
S9 C15 C16 S10 -0.5(14) . . . . ?
S11 C15 C16 S10 170.2(6) . . . . ?
S9 C15 C16 S12 -170.9(6) . . . . ?
S11 C15 C16 S12 -0.3(16) . . . . ?
C14 S10 C16 C15 1.5(10) . . . . ?
C14 S10 C16 S12 172.4(6) . . . . ?
C18' S12 C16 C15 -101.2(12) . . . . ?
C18 S12 C16 C15 -167.8(11) . . . . ?
C18' S12 C16 S10 88.4(8) . . . . ?
C18 S12 C16 S10 21.8(9) . . . . ?
C12 C11 C19 O5 172.4(6) . . . . ?
S7 C11 C19 O5 -4.7(7) . . . . ?
C12 C11 C19 O6 -7.6(10) . . . . ?
S7 C11 C19 O6 175.3(5) . . . . ?
C11 C12 C20 O8 -178.9(6) . . . . ?
S8 C12 C20 O8 -0.3(7) . . . . ?
C11 C12 C20 O7 0.5(10) . . . . ?
S8 C12 C20 O7 179.1(5) . . . . ?
C25 N1 C21 C22 -0.8(9) . . . . ?
C26 N1 C21 C22 178.9(6) . . . . ?
N1 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C21 C22 C23 C23 -178.3(7) . . . 2_756 ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C23 C24 C25 177.9(7) 2_756 . . . ?
C21 N1 C25 C24 0.4(9) . . . . ?
C26 N1 C25 C24 -179.2(6) . . . . ?
C23 C24 C25 N1 0.5(10) . . . . ?
C21 N1 C26 C27 99.4(7) . . . . ?
C25 N1 C26 C27 -80.9(7) . . . . ?
N1 C26 C27 C28 -66.0(7) . . . . ?
C26 C27 C28 C29 -178.4(9) . . . . ?
C27 C28 C29 C30 109(8) . . . . ?
C28 C29 C30 C31 147(8) . . . . ?
C29 C30 C31 C32 48(14) . . . . ?
C30 C31 C32 C33 -176.0(19) . . . . ?
C31 C32 C33 C34 177(2) . . . . ?
C32 C33 C34 C35 -175(3) . . . . ?
C33 C34 C35 C36 159(3) . . . . ?
C34 C35 C36 C37 54(4) . . . . ?
C42 N2 C38 C39 -2.1(10) . . . . ?
C43 N2 C38 C39 177.9(6) . . . . ?
N2 C38 C39 C40 2.5(10) . . . . ?
C38 C39 C40 C41 -1.1(9) . . . . ?
C38 C39 C40 C40 178.4(7) . . . 2_864 ?
C39 C40 C41 C42 -0.6(9) . . . . ?
C40 C40 C41 C42 179.9(6) 2_864 . . . ?
C38 N2 C42 C41 0.4(9) . . . . ?
C43 N2 C42 C41 -179.6(6) . . . . ?
C40 C41 C42 N2 1.0(9) . . . . ?
C42 N2 C43 C44 114.2(6) . . . . ?
C38 N2 C43 C44 -65.8(8) . . . . ?
N2 C43 C44 C45 -59.4(7) . . . . ?
C43 C44 C45 C46 178.8(6) . . . . ?
C44 C45 C46 C47 -177.0(7) . . . . ?
C45 C46 C47 C48 173.7(8) . . . . ?
C46 C47 C48 C49 106(2) . . . . ?
C47 C48 C49 C50 50(7) . . . . ?
C48 C49 C50 C51 -104(13) . . . . ?
C50 C51 C52 C53 179(2) . . . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.085


########End
