# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sai-ab-07
#TrackingRef 'sai-ab-07.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20.25 H20.25 N2.25 O4.50 S0'
_chemical_formula_weight         367.14

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   9.259(5)
_cell_length_b                   13.478(5)
_cell_length_c                   15.399(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1921.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6420
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         29.12
_reflns_number_total             3992
_reflns_number_gt                3146
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1438P)²+8.0098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.99(14)
_refine_ls_number_reflns         3992
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   0.586
_refine_ls_restrained_S_all      0.586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S101 S 1.09544(14) 0.21496(9) 0.02674(7) 0.0527(3) Uani 1 1 d . . .
S105 S 0.99380(16) 0.57389(9) 0.20481(9) 0.0609(4) Uani 1 1 d . . .
O003 O 1.1082(3) 0.3698(2) 0.2032(2) 0.0473(7) Uani 1 1 d . . .
C200 C 0.7652(4) 0.4892(2) 0.1334(2) 0.0335(8) Uani 1 1 d . . .
H200 H 0.7009 0.4434 0.1100 0.040 Uiso 1 1 calc R . .
N005 N 0.8454(4) 0.1382(2) 0.0949(2) 0.0357(7) Uani 1 1 d . . .
C006 C 0.7679(4) 0.2494(3) 0.1913(2) 0.0325(7) Uani 1 1 d . . .
C007 C 0.8522(4) 0.0504(3) 0.0423(2) 0.0357(8) Uani 1 1 d . . .
C008 C 0.9095(5) 0.4697(3) 0.1690(2) 0.0369(8) Uani 1 1 d . . .
C009 C 0.5309(5) 0.3053(3) 0.2518(3) 0.0474(10) Uani 1 1 d . . .
H009 H 0.4855 0.2793 0.2030 0.057 Uiso 1 1 calc R . .
C010 C 0.9021(4) 0.2827(3) 0.1564(2) 0.0339(7) Uani 1 1 d . . .
C011 C 0.9833(4) 0.3739(3) 0.1779(2) 0.0342(8) Uani 1 1 d . . .
C012 C 0.6638(7) 0.3856(4) 0.3961(3) 0.0585(13) Uani 1 1 d . . .
H012 H 0.7083 0.4129 0.4447 0.070 Uiso 1 1 calc R . .
C013 C 0.9478(4) 0.2123(3) 0.0969(2) 0.0355(8) Uani 1 1 d . . .
C014 C 0.8310(6) 0.0583(3) -0.0459(3) 0.0528(12) Uani 1 1 d . . .
H014 H 0.8110 0.1196 -0.0708 0.063 Uiso 1 1 calc R . .
C015 C 0.7463(5) 0.3405(3) 0.3323(3) 0.0423(9) Uani 1 1 d . . .
H015 H 0.8463 0.3383 0.3380 0.051 Uiso 1 1 calc R . .
C016 C 0.7384(4) 0.1604(3) 0.1526(2) 0.0348(8) Uani 1 1 d . . .
H016 H 0.6581 0.1211 0.1639 0.042 Uiso 1 1 calc R . .
C017 C 0.6809(4) 0.2985(3) 0.2599(2) 0.0353(8) Uani 1 1 d . . .
C018 C 0.7446(6) 0.5953(4) 0.1426(3) 0.0574(12) Uani 1 1 d . . .
H018 H 0.6610 0.6270 0.1238 0.069 Uiso 1 1 calc R . .
C019 C 0.8690(5) -0.1156(4) -0.0595(3) 0.0566(13) Uani 1 1 d . . .
H019 H 0.8762 -0.1721 -0.0939 0.068 Uiso 1 1 calc R . .
C020 C 0.8397(6) -0.0255(4) -0.0969(3) 0.0617(14) Uani 1 1 d . . .
H020 H 0.8257 -0.0209 -0.1566 0.074 Uiso 1 1 calc R . .
C021 C 0.8799(6) -0.0387(3) 0.0806(3) 0.0526(11) Uani 1 1 d . . .
H021 H 0.8931 -0.0431 0.1404 0.063 Uiso 1 1 calc R . .
C022 C 0.4501(6) 0.3503(4) 0.3155(4) 0.0681(15) Uani 1 1 d . . .
H022 H 0.3503 0.3538 0.3098 0.082 Uiso 1 1 calc R . .
C023 C 1.2310(6) 0.1543(5) 0.0890(5) 0.086(2) Uani 1 1 d . . .
H02A H 1.3190 0.1514 0.0561 0.129 Uiso 1 1 calc R . .
H02B H 1.1999 0.0882 0.1027 0.129 Uiso 1 1 calc R . .
H02C H 1.2474 0.1905 0.1417 0.129 Uiso 1 1 calc R . .
C024 C 0.8531(6) 0.6444(3) 0.1796(3) 0.0586(13) Uani 1 1 d . . .
H024 H 0.8502 0.7122 0.1905 0.070 Uiso 1 1 calc R . .
C025 C 0.5157(7) 0.3900(4) 0.3875(4) 0.0688(15) Uani 1 1 d . . .
H025 H 0.4602 0.4200 0.4305 0.083 Uiso 1 1 calc R . .
C026 C 0.8879(7) -0.1225(3) 0.0290(4) 0.0645(14) Uani 1 1 d . . .
H026 H 0.9061 -0.1840 0.0543 0.077 Uiso 1 1 calc R . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
S101 C013 1.743(4) . ?
S101 C023 1.778(7) . ?
S105 C024 1.659(5) . ?
S105 C008 1.698(4) . ?
O003 C011 1.222(5) . ?
C200 C018 1.450(6) . ?
C200 C008 1.469(6) . ?
N005 C016 1.364(5) . ?
N005 C013 1.377(5) . ?
N005 C007 1.435(5) . ?
C006 C016 1.367(5) . ?
C006 C010 1.426(5) . ?
C006 C017 1.484(5) . ?
C007 C021 1.363(6) . ?
C007 C014 1.376(6) . ?
C008 C011 1.467(5) . ?
C009 C022 1.374(7) . ?
C009 C017 1.397(6) . ?
C010 C013 1.385(5) . ?
C010 C011 1.479(5) . ?
C012 C015 1.385(6) . ?
C012 C025 1.379(8) . ?
C014 C020 1.378(6) . ?
C015 C017 1.390(5) . ?
C018 C024 1.331(7) . ?
C019 C020 1.371(7) . ?
C019 C026 1.378(7) . ?
C021 C026 1.384(6) . ?
C022 C025 1.374(8) . ?

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
C013 S101 C023 102.1(2) . . ?
C024 S105 C008 92.1(2) . . ?
C018 C200 C008 105.1(4) . . ?
C016 N005 C013 109.0(3) . . ?
C016 N005 C007 125.4(3) . . ?
C013 N005 C007 125.5(3) . . ?
C016 C006 C010 106.6(3) . . ?
C016 C006 C017 126.4(3) . . ?
C010 C006 C017 126.9(3) . . ?
C021 C007 C014 121.4(4) . . ?
C021 C007 N005 119.4(3) . . ?
C014 C007 N005 119.1(4) . . ?
C011 C008 C200 128.0(3) . . ?
C011 C008 S105 118.9(3) . . ?
C200 C008 S105 113.0(3) . . ?
C022 C009 C017 120.4(5) . . ?
C013 C010 C006 107.4(3) . . ?
C013 C010 C011 124.2(3) . . ?
C006 C010 C011 128.3(3) . . ?
O003 C011 C008 120.7(3) . . ?
O003 C011 C010 121.0(3) . . ?
C008 C011 C010 118.3(3) . . ?
C015 C012 C025 120.0(5) . . ?
C010 C013 N005 107.5(3) . . ?
C010 C013 S101 129.5(3) . . ?
N005 C013 S101 122.7(3) . . ?
C007 C014 C020 119.5(4) . . ?
C012 C015 C017 120.5(4) . . ?
C006 C016 N005 109.3(3) . . ?
C015 C017 C009 118.6(4) . . ?
C015 C017 C006 121.1(4) . . ?
C009 C017 C006 120.4(4) . . ?
C024 C018 C200 115.6(5) . . ?
C020 C019 C026 120.1(4) . . ?
C019 C020 C014 119.8(4) . . ?
C007 C021 C026 118.8(4) . . ?
C009 C022 C025 120.5(5) . . ?
C018 C024 S105 114.1(4) . . ?
C022 C025 C012 120.0(5) . . ?
C019 C026 C021 120.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.865
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 906650'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sai-ab-18a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H25 N O S'
_chemical_formula_sum            'C31 H25 N O S'
_chemical_formula_weight         459.58

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   30.216(2)
_cell_length_b                   5.9581(4)
_cell_length_c                   26.7531(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.479(5)
_cell_angle_gamma                90.00
_cell_volume                     4811.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2329
_cell_measurement_theta_min      3.2738
_cell_measurement_theta_max      28.9309

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10825
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         28.99
_reflns_number_total             5456
_reflns_number_gt                3715
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+3.2973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5456
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.015009(18) 0.66063(11) 0.44230(2) 0.05558(18) Uani 1 1 d . . .
C7 C 0.24254(6) 0.9765(3) 0.43068(7) 0.0368(4) Uani 1 1 d . . .
N1 N 0.02891(5) 0.5556(3) 0.34407(6) 0.0403(4) Uani 1 1 d . . .
C0AA C 0.08937(6) 0.7477(3) 0.32412(7) 0.0364(4) Uani 1 1 d . . .
C17 C 0.12487(6) 0.8324(3) 0.29278(7) 0.0366(4) Uani 1 1 d . . .
C10 C 0.15003(6) 0.9638(3) 0.41581(7) 0.0359(4) Uani 1 1 d . . .
C13 C 0.10062(6) 0.9636(3) 0.40974(8) 0.0433(5) Uani 1 1 d . . .
C1 C 0.29160(6) 0.9851(3) 0.43864(7) 0.0394(5) Uani 1 1 d . . .
C8 C 0.21652(6) 1.1605(3) 0.44212(7) 0.0406(5) Uani 1 1 d . . .
H5A H 0.2301 1.2905 0.4545 0.049 Uiso 1 1 calc R . .
C14 C 0.07830(6) 0.8060(3) 0.37395(7) 0.0384(4) Uani 1 1 d . . .
C12 C 0.22114(6) 0.7856(3) 0.41220(7) 0.0402(5) Uani 1 1 d . . .
H7A H 0.2378 0.6592 0.4050 0.048 Uiso 1 1 calc R . .
C15 C 0.04058(6) 0.6862(3) 0.38523(7) 0.0405(5) Uani 1 1 d . . .
C11 C 0.17560(6) 0.7796(3) 0.40426(7) 0.0390(4) Uani 1 1 d . . .
H9A H 0.1621 0.6510 0.3911 0.047 Uiso 1 1 calc R . .
O1 O 0.07913(5) 1.0904(3) 0.43482(7) 0.0749(6) Uani 1 1 d . . .
C1BA C -0.00703(6) 0.4005(3) 0.33717(7) 0.0393(5) Uani 1 1 d . . .
C9 C 0.17088(6) 1.1538(3) 0.43546(7) 0.0399(4) Uani 1 1 d . . .
H2B H 0.1541 1.2773 0.4442 0.048 Uiso 1 1 calc R . .
C3BA C 0.14149(6) 0.6967(3) 0.25598(8) 0.0426(5) Uani 1 1 d . . .
H3B H 0.1307 0.5512 0.2521 0.051 Uiso 1 1 calc R . .
C6 C 0.31498(7) 0.8057(4) 0.45940(8) 0.0493(5) Uani 1 1 d . . .
H4B H 0.3000 0.6753 0.4676 0.059 Uiso 1 1 calc R . .
C18 C 0.14225(6) 1.0481(3) 0.29752(8) 0.0439(5) Uani 1 1 d . . .
H5B H 0.1317 1.1450 0.3215 0.053 Uiso 1 1 calc R . .
C16 C 0.05836(6) 0.5957(3) 0.30749(7) 0.0407(5) Uani 1 1 d . . .
H6B H 0.0573 0.5292 0.2760 0.049 Uiso 1 1 calc R . .
C20 C 0.19107(6) 0.9843(4) 0.22966(8) 0.0482(5) Uani 1 1 d . . .
C8BA C -0.04967(6) 0.4596(4) 0.34869(8) 0.0465(5) Uani 1 1 d . . .
H8B H -0.0553 0.5993 0.3626 0.056 Uiso 1 1 calc R . .
C9BA C -0.08389(7) 0.3093(4) 0.33940(8) 0.0532(6) Uani 1 1 d . . .
H9B H -0.1126 0.3471 0.3475 0.064 Uiso 1 1 calc R . .
C5 C 0.36058(7) 0.8185(4) 0.46809(9) 0.0587(6) Uani 1 1 d . . .
H0C H 0.3758 0.6967 0.4821 0.070 Uiso 1 1 calc R . .
C1CA C 0.00136(7) 0.1935(4) 0.31642(8) 0.0479(5) Uani 1 1 d . . .
H1C H 0.0301 0.1530 0.3092 0.058 Uiso 1 1 calc R . .
C19 C 0.17520(7) 1.1194(4) 0.26675(8) 0.0486(5) Uani 1 1 d . . .
H2C H 0.1870 1.2626 0.2712 0.058 Uiso 1 1 calc R . .
C2 C 0.31505(7) 1.1755(4) 0.42622(9) 0.0524(6) Uani 1 1 d . . .
H3C H 0.3001 1.2976 0.4119 0.063 Uiso 1 1 calc R . .
C3 C 0.36059(7) 1.1856(4) 0.43497(10) 0.0634(7) Uani 1 1 d . . .
H4C H 0.3759 1.3142 0.4262 0.076 Uiso 1 1 calc R . .
C5CA C 0.17363(6) 0.7716(4) 0.22483(8) 0.0487(5) Uani 1 1 d . . .
H5C H 0.1837 0.6766 0.2002 0.058 Uiso 1 1 calc R . .
C4 C 0.38324(7) 1.0089(5) 0.45626(9) 0.0621(7) Uani 1 1 d . . .
H6C H 0.4137 1.0179 0.4626 0.075 Uiso 1 1 calc R . .
C7CA C -0.07572(7) 0.1043(4) 0.31819(9) 0.0558(6) Uani 1 1 d . . .
H7C H -0.0989 0.0043 0.3117 0.067 Uiso 1 1 calc R . .
C8CA C -0.03339(8) 0.0471(4) 0.30650(9) 0.0566(6) Uani 1 1 d . . .
H8C H -0.0281 -0.0912 0.2918 0.068 Uiso 1 1 calc R . .
C9CA C -0.02015(7) 0.9056(4) 0.44227(9) 0.0647(7) Uani 1 1 d . . .
H9CA H -0.0409 0.8994 0.4141 0.097 Uiso 1 1 calc R . .
H9CB H -0.0023 1.0382 0.4401 0.097 Uiso 1 1 calc R . .
H9CC H -0.0360 0.9094 0.4726 0.097 Uiso 1 1 calc R . .
C0DA C 0.22518(8) 1.0695(5) 0.19446(10) 0.0744(8) Uani 1 1 d . . .
H0DB H 0.2400 0.9445 0.1800 0.112 Uiso 1 1 calc R . .
H0DC H 0.2464 1.1614 0.2127 0.112 Uiso 1 1 calc R . .
H0DA H 0.2107 1.1568 0.1684 0.112 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C15 1.747(2) . ?
S1 C9CA 1.805(3) . ?
C7 C12 1.389(3) . ?
C7 C8 1.391(3) . ?
C7 C1 1.489(2) . ?
N1 C16 1.372(2) . ?
N1 C15 1.382(2) . ?
N1 C1BA 1.432(2) . ?
C0AA C16 1.363(3) . ?
C0AA C14 1.431(3) . ?
C0AA C17 1.479(2) . ?
C17 C3BA 1.385(3) . ?
C17 C18 1.392(3) . ?
C10 C11 1.385(3) . ?
C10 C9 1.387(3) . ?
C10 C13 1.495(3) . ?
C13 O1 1.217(2) . ?
C13 C14 1.483(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.386(3) . ?
C8 C9 1.384(2) . ?
C14 C15 1.389(3) . ?
C12 C11 1.384(2) . ?
C1BA C1CA 1.381(3) . ?
C1BA C8BA 1.383(3) . ?
C3BA C5CA 1.381(3) . ?
C6 C5 1.389(3) . ?
C18 C19 1.386(3) . ?
C20 C5CA 1.376(3) . ?
C20 C19 1.380(3) . ?
C20 C0DA 1.513(3) . ?
C8BA C9BA 1.382(3) . ?
C9BA C7CA 1.373(3) . ?
C5 C4 1.369(3) . ?
C1CA C8CA 1.382(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.366(3) . ?
C7CA C8CA 1.373(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
C15 S1 C9CA 102.21(11) . . ?
C12 C7 C8 117.70(17) . . ?
C12 C7 C1 121.62(17) . . ?
C8 C7 C1 120.68(17) . . ?
C16 N1 C15 108.62(15) . . ?
C16 N1 C1BA 122.15(16) . . ?
C15 N1 C1BA 129.22(16) . . ?
C16 C0AA C14 106.27(16) . . ?
C16 C0AA C17 123.14(17) . . ?
C14 C0AA C17 130.53(17) . . ?
C3BA C17 C18 117.17(18) . . ?
C3BA C17 C0AA 119.88(17) . . ?
C18 C17 C0AA 122.94(18) . . ?
C11 C10 C9 118.86(17) . . ?
C11 C10 C13 122.62(17) . . ?
C9 C10 C13 118.48(17) . . ?
O1 C13 C14 120.73(17) . . ?
O1 C13 C10 119.59(18) . . ?
C14 C13 C10 119.68(17) . . ?
C6 C1 C2 118.09(18) . . ?
C6 C1 C7 121.24(18) . . ?
C2 C1 C7 120.66(18) . . ?
C9 C8 C7 121.25(18) . . ?
C15 C14 C0AA 107.75(16) . . ?
C15 C14 C13 122.66(17) . . ?
C0AA C14 C13 129.59(17) . . ?
C11 C12 C7 121.39(18) . . ?
N1 C15 C14 107.43(16) . . ?
N1 C15 S1 122.69(14) . . ?
C14 C15 S1 129.25(15) . . ?
C12 C11 C10 120.36(17) . . ?
C1CA C1BA C8BA 120.39(18) . . ?
C1CA C1BA N1 118.50(17) . . ?
C8BA C1BA N1 121.04(18) . . ?
C8 C9 C10 120.40(18) . . ?
C5CA C3BA C17 121.78(19) . . ?
C1 C6 C5 120.7(2) . . ?
C19 C18 C17 120.5(2) . . ?
C0AA C16 N1 109.92(17) . . ?
C5CA C20 C19 117.47(19) . . ?
C5CA C20 C0DA 121.3(2) . . ?
C19 C20 C0DA 121.2(2) . . ?
C9BA C8BA C1BA 119.5(2) . . ?
C7CA C9BA C8BA 120.2(2) . . ?
C4 C5 C6 120.6(2) . . ?
C1BA C1CA C8CA 119.3(2) . . ?
C20 C19 C18 121.9(2) . . ?
C1 C2 C3 120.6(2) . . ?
C4 C3 C2 120.8(2) . . ?
C20 C5CA C3BA 121.1(2) . . ?
C3 C4 C5 119.2(2) . . ?
C8CA C7CA C9BA 120.1(2) . . ?
C7CA C8CA C1CA 120.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 946357'
