# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb7310_0m
_database_code_depnum_ccdc_archive 'CCDC 1029970'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        L1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H37 N3 O2 S'
_chemical_formula_weight         563.74

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   P2(1)/c

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

_cell_length_a                   8.7284(15)
_cell_length_b                   17.138(3)
_cell_length_c                   20.293(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.986(4)
_cell_angle_gamma                90.00
_cell_volume                     3035.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    845
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      17.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9498
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14870
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5365
_reflns_number_gt                2487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0856P)²+0.5705P] 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         5365
_refine_ls_number_parameters     397
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2260
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.25398(19) 0.92559(10) 0.03174(9) 0.0999(7) Uani 1 1 d D . .
N1 N 0.7900(5) 0.4606(3) 0.1388(2) 0.0762(13) Uani 1 1 d . B .
N2 N 0.7701(7) 0.9926(3) 0.2415(2) 0.1022(18) Uani 1 1 d . B .
N3 N 1.0714(4) 0.7779(2) 0.01697(16) 0.0470(9) Uani 1 1 d . B .
O1 O 0.8548(3) 0.73127(17) 0.18110(13) 0.0556(8) Uani 1 1 d . B .
O2 O 1.1954(4) 0.7973(2) -0.08120(15) 0.0690(10) Uani 1 1 d . . .
C1 C 0.6000(8) 0.4009(4) 0.0620(3) 0.130(3) Uani 1 1 d . . .
H1A H 0.5253 0.3944 0.0958 0.195 Uiso 1 1 calc R . .
H1B H 0.5892 0.3596 0.0303 0.195 Uiso 1 1 calc R . .
H1C H 0.5843 0.4502 0.0405 0.195 Uiso 1 1 calc R . .
C2 C 0.7577(8) 0.3985(3) 0.0924(3) 0.093(2) Uani 1 1 d . . .
H2A H 0.7712 0.3489 0.1148 0.112 Uiso 1 1 calc R . .
H2B H 0.8320 0.4009 0.0574 0.112 Uiso 1 1 calc R . .
C3 C 0.7681(10) 0.4476(3) 0.2088(3) 0.118(2) Uani 1 1 d D . .
H3A H 0.6694 0.4690 0.2207 0.142 Uiso 1 1 calc R A 1
H3B H 0.8462 0.4764 0.2332 0.142 Uiso 1 1 calc R A 1
C4 C 0.7743(13) 0.3658(6) 0.2297(5) 0.147(5) Uani 0.817(13) 1 d PD B 1
H4A H 0.8654 0.3419 0.2133 0.221 Uiso 0.817(13) 1 calc PR B 1
H4B H 0.6859 0.3387 0.2127 0.221 Uiso 0.817(13) 1 calc PR B 1
H4C H 0.7755 0.3632 0.2770 0.221 Uiso 0.817(13) 1 calc PR B 1
C4' C 0.863(4) 0.439(2) 0.2665(15) 0.122(19) Uani 0.183(13) 1 d PD B 2
H4'1 H 0.9320 0.3962 0.2608 0.183 Uiso 0.183(13) 1 calc PR B 2
H4'2 H 0.8007 0.4301 0.3040 0.183 Uiso 0.183(13) 1 calc PR B 2
H4'3 H 0.9217 0.4863 0.2732 0.183 Uiso 0.183(13) 1 calc PR B 2
C5 C 0.8178(5) 0.5351(3) 0.1158(2) 0.0576(13) Uani 1 1 d . . .
C6 C 0.8429(5) 0.5493(3) 0.0489(2) 0.0628(14) Uani 1 1 d . B .
H6 H 0.8398 0.5081 0.0192 0.075 Uiso 1 1 calc R . .
C7 C 0.8721(5) 0.6237(3) 0.0266(2) 0.0589(13) Uani 1 1 d . . .
H7 H 0.8877 0.6311 -0.0182 0.071 Uiso 1 1 calc R B .
C8 C 0.8791(5) 0.6881(3) 0.0679(2) 0.0464(11) Uani 1 1 d . B .
C9 C 0.8551(5) 0.6726(3) 0.1339(2) 0.0483(11) Uani 1 1 d . . .
C10 C 0.8241(5) 0.5990(3) 0.1583(2) 0.0537(12) Uani 1 1 d . B .
H10 H 0.8073 0.5921 0.2031 0.064 Uiso 1 1 calc R . .
C11 C 0.8494(5) 0.8078(3) 0.1595(2) 0.0486(11) Uani 1 1 d . . .
C12 C 0.8147(5) 0.8606(3) 0.2079(2) 0.0567(13) Uani 1 1 d . B .
H12 H 0.7979 0.8434 0.2506 0.068 Uiso 1 1 calc R . .
C13 C 0.8046(6) 0.9397(3) 0.1933(2) 0.0661(14) Uani 1 1 d . . .
C14 C 0.8321(6) 0.9633(3) 0.1280(2) 0.0684(14) Uani 1 1 d . B .
H14 H 0.8276 1.0158 0.1165 0.082 Uiso 1 1 calc R . .
C15 C 0.8657(5) 0.9079(3) 0.0815(2) 0.0590(13) Uani 1 1 d . . .
H15 H 0.8821 0.9246 0.0386 0.071 Uiso 1 1 calc R B .
C16 C 0.8766(5) 0.8281(3) 0.09460(19) 0.0461(11) Uani 1 1 d . B .
C17 C 0.6894(7) 0.9668(4) 0.3033(3) 0.0904(18) Uani 1 1 d . . .
H17A H 0.6117 1.0047 0.3147 0.109 Uiso 1 1 calc R B .
H17B H 0.6395 0.9170 0.2958 0.109 Uiso 1 1 calc R . .
C18 C 0.8002(8) 0.9600(5) 0.3563(3) 0.123(3) Uani 1 1 d . B .
H18A H 0.8781 0.9234 0.3443 0.184 Uiso 1 1 calc R . .
H18B H 0.7503 0.9420 0.3953 0.184 Uiso 1 1 calc R . .
H18C H 0.8460 1.0100 0.3648 0.184 Uiso 1 1 calc R . .
C19 C 0.7919(7) 1.0803(4) 0.2314(3) 0.092(2) Uani 1 1 d . . .
H19A H 0.8191 1.1057 0.2727 0.111 Uiso 1 1 calc R B .
H19B H 0.8718 1.0903 0.1999 0.111 Uiso 1 1 calc R . .
C20 C 0.6462(8) 1.1077(4) 0.2069(3) 0.111(2) Uani 1 1 d . B .
H20A H 0.6246 1.0846 0.1646 0.167 Uiso 1 1 calc R . .
H20B H 0.6490 1.1635 0.2025 0.167 Uiso 1 1 calc R . .
H20C H 0.5675 1.0934 0.2371 0.167 Uiso 1 1 calc R . .
C21 C 0.9106(5) 0.7696(3) 0.0419(2) 0.0456(11) Uani 1 1 d . . .
C22 C 0.8206(5) 0.7827(3) -0.0218(2) 0.0459(11) Uani 1 1 d . B .
C23 C 0.6644(5) 0.7805(3) -0.0319(2) 0.0573(13) Uani 1 1 d . . .
H23 H 0.5985 0.7740 0.0032 0.069 Uiso 1 1 calc R B .
C24 C 0.6083(6) 0.7882(3) -0.0958(2) 0.0673(14) Uani 1 1 d . B .
H24 H 0.5029 0.7879 -0.1034 0.081 Uiso 1 1 calc R . .
C25 C 0.7054(6) 0.7964(3) -0.1486(2) 0.0661(14) Uani 1 1 d . . .
H25 H 0.6647 0.8011 -0.1911 0.079 Uiso 1 1 calc R B .
C26 C 0.8620(6) 0.7977(3) -0.1386(2) 0.0616(13) Uani 1 1 d . B .
H26 H 0.9279 0.8027 -0.1739 0.074 Uiso 1 1 calc R . .
C27 C 0.9188(5) 0.7913(3) -0.0746(2) 0.0484(11) Uani 1 1 d . . .
C28 C 1.0781(5) 0.7901(3) -0.0492(2) 0.0523(12) Uani 1 1 d . B .
C29 C 1.2055(5) 0.7720(3) 0.0590(2) 0.0554(12) Uani 1 1 d . . .
C30 C 1.2461(5) 0.6979(3) 0.0857(2) 0.0637(14) Uani 1 1 d . B .
H30 H 1.1879 0.6539 0.0755 0.076 Uiso 1 1 calc R . .
C31 C 1.3697(7) 0.6923(4) 0.1258(3) 0.0870(18) Uani 1 1 d . . .
H31 H 1.3959 0.6444 0.1443 0.104 Uiso 1 1 calc R B .
C32 C 1.4576(6) 0.7571(4) 0.1396(3) 0.0824(18) Uani 1 1 d . B .
H32 H 1.5413 0.7524 0.1683 0.099 Uiso 1 1 calc R . .
C33 C 1.4256(6) 0.8279(4) 0.1124(3) 0.0742(16) Uani 1 1 d . . .
H33 H 1.4890 0.8704 0.1213 0.089 Uiso 1 1 calc R B .
C35 C 1.317(4) 0.9959(8) 0.0877(10) 0.146(10) Uani 0.67(4) 1 d PD C 1
H35A H 1.4102 0.9787 0.1087 0.219 Uiso 0.67(4) 1 calc PR C 1
H35B H 1.2400 1.0036 0.1205 0.219 Uiso 0.67(4) 1 calc PR C 1
H35C H 1.3343 1.0441 0.0650 0.219 Uiso 0.67(4) 1 calc PR C 1
C35' C 1.414(5) 0.985(2) 0.059(3) 0.21(2) Uani 0.33(4) 1 d PD C 2
H35D H 1.4469 0.9686 0.1025 0.315 Uiso 0.33(4) 1 calc PR C 2
H35E H 1.3823 1.0389 0.0612 0.315 Uiso 0.33(4) 1 calc PR C 2
H35F H 1.4966 0.9800 0.0293 0.315 Uiso 0.33(4) 1 calc PR C 2
C34 C 1.2964(6) 0.8367(3) 0.0708(2) 0.0608(13) Uani 1 1 d . B .


_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 C35 1.738(10) . ?
S1 C34 1.755(5) . ?
S1 C35' 1.811(17) . ?
N1 C5 1.381(6) . ?
N1 C2 1.447(7) . ?
N1 C3 1.454(7) . ?
N2 C13 1.370(6) . ?
N2 C17 1.514(7) . ?
N2 C19 1.529(7) . ?
N3 C28 1.362(5) . ?
N3 C29 1.440(5) . ?
N3 C21 1.508(5) . ?
O1 C11 1.383(5) . ?
O1 C9 1.388(5) . ?
O2 C28 1.228(5) . ?
C1 C2 1.499(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4' 1.431(18) . ?
C3 C4 1.466(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C5 C10 1.396(6) . ?
C5 C6 1.399(6) . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(6) . ?
C8 C21 1.519(6) . ?
C9 C10 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(6) . ?
C11 C16 1.387(5) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(6) . ?
C14 C15 1.373(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(6) . ?
C15 H15 0.9300 . ?
C16 C21 1.499(6) . ?
C17 C18 1.438(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.438(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.518(6) . ?
C22 C23 1.376(6) . ?
C22 C27 1.392(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.474(6) . ?
C29 C34 1.382(6) . ?
C29 C30 1.423(6) . ?
C30 C31 1.343(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.405(6) . ?
C33 H33 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 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
C35 S1 C34 104.2(6) . . ?
C35 S1 C35' 34.3(16) . . ?
C34 S1 C35' 101.2(12) . . ?
C5 N1 C2 119.5(4) . . ?
C5 N1 C3 119.9(4) . . ?
C2 N1 C3 119.7(5) . . ?
C13 N2 C17 120.6(4) . . ?
C13 N2 C19 121.6(4) . . ?
C17 N2 C19 117.3(4) . . ?
C28 N3 C29 123.2(3) . . ?
C28 N3 C21 113.7(3) . . ?
C29 N3 C21 123.1(3) . . ?
C11 O1 C9 117.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 114.5(5) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4' C3 N1 136.8(19) . . ?
C4' C3 C4 69.6(16) . . ?
N1 C3 C4 115.1(6) . . ?
C4' C3 H3A 109.9 . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C4' C3 H3B 40.5 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4' H4'1 109.5 . . ?
C3 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C3 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
N1 C5 C10 121.4(4) . . ?
N1 C5 C6 121.4(5) . . ?
C10 C5 C6 117.2(4) . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 122.9(4) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 115.2(4) . . ?
C9 C8 C21 122.9(4) . . ?
C7 C8 C21 121.8(4) . . ?
C10 C9 C8 123.7(4) . . ?
C10 C9 O1 114.2(4) . . ?
C8 C9 O1 122.0(4) . . ?
C9 C10 C5 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C12 C11 O1 113.9(4) . . ?
C12 C11 C16 123.8(4) . . ?
O1 C11 C16 122.3(4) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N2 C13 C12 120.4(4) . . ?
N2 C13 C14 121.7(5) . . ?
C12 C13 C14 117.9(4) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 124.1(4) . . ?
C14 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C11 C16 C15 114.5(4) . . ?
C11 C16 C21 123.2(4) . . ?
C15 C16 C21 122.3(4) . . ?
C18 C17 N2 109.1(6) . . ?
C18 C17 H17A 109.9 . . ?
N2 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
N2 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 104.9(5) . . ?
C20 C19 H19A 110.8 . . ?
N2 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
N2 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 N3 111.9(3) . . ?
C16 C21 C22 113.7(4) . . ?
N3 C21 C22 99.8(3) . . ?
C16 C21 C8 109.2(3) . . ?
N3 C21 C8 112.2(3) . . ?
C22 C21 C8 109.7(3) . . ?
C23 C22 C27 120.6(4) . . ?
C23 C22 C21 128.3(4) . . ?
C27 C22 C21 110.8(4) . . ?
C22 C23 C24 118.1(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 C28 130.4(4) . . ?
C22 C27 C28 108.6(4) . . ?
O2 C28 N3 125.9(4) . . ?
O2 C28 C27 127.2(4) . . ?
N3 C28 C27 106.9(4) . . ?
C34 C29 C30 120.8(5) . . ?
C34 C29 N3 120.3(4) . . ?
C30 C29 N3 118.9(4) . . ?
C31 C30 C29 119.1(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 121.8(5) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
S1 C35' H35D 109.5 . . ?
S1 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
S1 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C29 C34 C33 118.1(5) . . ?
C29 C34 S1 120.2(4) . . ?
C33 C34 S1 121.7(4) . . ?

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
C5 N1 C2 C1 -75.1(7) . . . . ?
C3 N1 C2 C1 94.7(7) . . . . ?
C5 N1 C3 C4' -80(3) . . . . ?
C2 N1 C3 C4' 110(3) . . . . ?
C5 N1 C3 C4 -166.7(7) . . . . ?
C2 N1 C3 C4 23.5(10) . . . . ?
C2 N1 C5 C10 169.2(5) . . . . ?
C3 N1 C5 C10 -0.6(8) . . . . ?
C2 N1 C5 C6 -11.7(7) . . . . ?
C3 N1 C5 C6 178.5(5) . . . . ?
N1 C5 C6 C7 -179.3(5) . . . . ?
C10 C5 C6 C7 -0.1(7) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C6 C7 C8 C21 -179.6(4) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C21 C8 C9 C10 179.0(4) . . . . ?
C7 C8 C9 O1 -178.4(4) . . . . ?
C21 C8 C9 O1 1.4(6) . . . . ?
C11 O1 C9 C10 -165.4(4) . . . . ?
C11 O1 C9 C8 12.4(6) . . . . ?
C8 C9 C10 C5 1.0(7) . . . . ?
O1 C9 C10 C5 178.7(4) . . . . ?
N1 C5 C10 C9 178.7(4) . . . . ?
C6 C5 C10 C9 -0.4(7) . . . . ?
C9 O1 C11 C12 166.0(4) . . . . ?
C9 O1 C11 C16 -13.9(6) . . . . ?
O1 C11 C12 C13 -179.7(4) . . . . ?
C16 C11 C12 C13 0.2(7) . . . . ?
C17 N2 C13 C12 -21.6(9) . . . . ?
C19 N2 C13 C12 166.5(5) . . . . ?
C17 N2 C13 C14 158.9(5) . . . . ?
C19 N2 C13 C14 -13.0(9) . . . . ?
C11 C12 C13 N2 -180.0(5) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
N2 C13 C14 C15 -179.7(5) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C12 C11 C16 C15 -0.2(6) . . . . ?
O1 C11 C16 C15 179.8(4) . . . . ?
C12 C11 C16 C21 -178.5(4) . . . . ?
O1 C11 C16 C21 1.4(6) . . . . ?
C14 C15 C16 C11 0.5(7) . . . . ?
C14 C15 C16 C21 178.8(4) . . . . ?
C13 N2 C17 C18 101.4(7) . . . . ?
C19 N2 C17 C18 -86.4(7) . . . . ?
C13 N2 C19 C20 92.6(7) . . . . ?
C17 N2 C19 C20 -79.5(6) . . . . ?
C11 C16 C21 N3 -113.9(4) . . . . ?
C15 C16 C21 N3 67.9(5) . . . . ?
C11 C16 C21 C22 133.9(4) . . . . ?
C15 C16 C21 C22 -44.3(6) . . . . ?
C11 C16 C21 C8 11.0(6) . . . . ?
C15 C16 C21 C8 -167.2(4) . . . . ?
C28 N3 C21 C16 -123.0(4) . . . . ?
C29 N3 C21 C16 58.2(5) . . . . ?
C28 N3 C21 C22 -2.3(4) . . . . ?
C29 N3 C21 C22 178.8(4) . . . . ?
C28 N3 C21 C8 113.9(4) . . . . ?
C29 N3 C21 C8 -65.0(5) . . . . ?
C9 C8 C21 C16 -12.4(5) . . . . ?
C7 C8 C21 C16 167.4(4) . . . . ?
C9 C8 C21 N3 112.3(4) . . . . ?
C7 C8 C21 N3 -67.9(5) . . . . ?
C9 C8 C21 C22 -137.7(4) . . . . ?
C7 C8 C21 C22 42.1(5) . . . . ?
C16 C21 C22 C23 -62.4(6) . . . . ?
N3 C21 C22 C23 178.3(4) . . . . ?
C8 C21 C22 C23 60.2(6) . . . . ?
C16 C21 C22 C27 123.1(4) . . . . ?
N3 C21 C22 C27 3.7(5) . . . . ?
C8 C21 C22 C27 -114.3(4) . . . . ?
C27 C22 C23 C24 -0.9(7) . . . . ?
C21 C22 C23 C24 -175.0(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C25 C26 C27 C22 1.0(7) . . . . ?
C25 C26 C27 C28 179.4(5) . . . . ?
C23 C22 C27 C26 -0.2(7) . . . . ?
C21 C22 C27 C26 174.8(4) . . . . ?
C23 C22 C27 C28 -178.9(4) . . . . ?
C21 C22 C27 C28 -3.9(5) . . . . ?
C29 N3 C28 O2 0.3(7) . . . . ?
C21 N3 C28 O2 -178.6(4) . . . . ?
C29 N3 C28 C27 179.1(4) . . . . ?
C21 N3 C28 C27 0.2(5) . . . . ?
C26 C27 C28 O2 2.5(8) . . . . ?
C22 C27 C28 O2 -178.9(5) . . . . ?
C26 C27 C28 N3 -176.2(5) . . . . ?
C22 C27 C28 N3 2.3(5) . . . . ?
C28 N3 C29 C34 68.7(6) . . . . ?
C21 N3 C29 C34 -112.5(5) . . . . ?
C28 N3 C29 C30 -108.6(5) . . . . ?
C21 N3 C29 C30 70.2(6) . . . . ?
C34 C29 C30 C31 3.8(7) . . . . ?
N3 C29 C30 C31 -179.0(4) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C31 C32 C33 -1.6(9) . . . . ?
C31 C32 C33 C34 2.4(8) . . . . ?
C30 C29 C34 C33 -3.0(7) . . . . ?
N3 C29 C34 C33 179.8(4) . . . . ?
C30 C29 C34 S1 174.4(4) . . . . ?
N3 C29 C34 S1 -2.8(6) . . . . ?
C32 C33 C34 C29 0.0(7) . . . . ?
C32 C33 C34 S1 -177.3(4) . . . . ?
C35 S1 C34 C29 149.2(13) . . . . ?
C35' S1 C34 C29 -176(3) . . . . ?
C35 S1 C34 C33 -33.6(13) . . . . ?
C35' S1 C34 C33 1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_xb7313_0m
_database_code_depnum_ccdc_archive 'CCDC 1029971'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H39 N3 O2 S'
_chemical_formula_weight         589.77

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.0224(8)
_cell_length_b                   11.6701(10)
_cell_length_c                   30.389(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3199.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2930
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9521
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16148
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5709
_reflns_number_gt                4740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.6006P] 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   0.04(11)
_refine_ls_number_reflns         5709
_refine_ls_number_parameters     414
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.12736(11) 0.78337(7) 0.21769(3) 0.0490(2) Uani 1 1 d . . .
N1 N -0.2317(4) 0.1381(3) 0.07696(11) 0.0676(10) Uani 1 1 d . A .
N2 N 0.2055(4) 0.8610(3) 0.02398(10) 0.0678(10) Uani 1 1 d . A .
N3 N 0.0979(3) 0.5328(2) 0.18749(8) 0.0338(6) Uani 1 1 d . A .
O1 O -0.0051(3) 0.50126(18) 0.06122(7) 0.0513(6) Uani 1 1 d . A .
O2 O 0.1680(3) 0.5475(2) 0.26023(7) 0.0538(7) Uani 1 1 d . . .
C1 C -0.3536(8) 0.0115(6) 0.1288(2) 0.107(3) Uani 0.811(9) 1 d PD A 1
H1A H -0.3659 -0.0684 0.1353 0.160 Uiso 0.811(9) 1 calc PR A 1
H1B H -0.4452 0.0420 0.1177 0.160 Uiso 0.811(9) 1 calc PR A 1
H1C H -0.3258 0.0519 0.1550 0.160 Uiso 0.811(9) 1 calc PR A 1
C1' C -0.171(4) -0.0773(17) 0.0856(9) 0.111(13) Uani 0.189(9) 1 d PD A 2
H1'1 H -0.2279 -0.1410 0.0965 0.166 Uiso 0.189(9) 1 calc PR A 2
H1'2 H -0.0741 -0.0787 0.0984 0.166 Uiso 0.189(9) 1 calc PR A 2
H1'3 H -0.1632 -0.0827 0.0542 0.166 Uiso 0.189(9) 1 calc PR A 2
C2 C -0.2422(7) 0.0248(4) 0.09680(18) 0.0934(17) Uani 1 1 d D . .
H2A H -0.2592 -0.0307 0.0736 0.112 Uiso 1 1 calc R A 1
H2B H -0.1475 0.0067 0.1102 0.112 Uiso 1 1 calc R A 1
C3 C -0.3128(5) 0.1581(4) 0.03564(16) 0.0809(14) Uani 1 1 d . . .
H3A H -0.3463 0.2371 0.0350 0.097 Uiso 1 1 calc R A .
H3B H -0.3999 0.1094 0.0351 0.097 Uiso 1 1 calc R . .
C4 C -0.2223(7) 0.1350(5) -0.00456(16) 0.112(2) Uani 1 1 d . A .
H4A H -0.1341 0.1811 -0.0038 0.168 Uiso 1 1 calc R . .
H4B H -0.2791 0.1537 -0.0303 0.168 Uiso 1 1 calc R . .
H4C H -0.1955 0.0555 -0.0054 0.168 Uiso 1 1 calc R . .
C5 C -0.1368(4) 0.2208(3) 0.09326(11) 0.0464(8) Uani 1 1 d . . .
C6 C -0.1120(4) 0.3219(3) 0.07070(11) 0.0465(9) Uani 1 1 d . A .
H6 H -0.1597 0.3346 0.0440 0.056 Uiso 1 1 calc R . .
C7 C -0.0168(4) 0.4051(2) 0.08741(10) 0.0362(7) Uani 1 1 d . . .
C8 C 0.0569(4) 0.3922(2) 0.12625(10) 0.0340(7) Uani 1 1 d . A .
C9 C 0.0303(4) 0.2908(3) 0.14907(11) 0.0449(8) Uani 1 1 d . . .
H9 H 0.0791 0.2789 0.1757 0.054 Uiso 1 1 calc R A .
C10 C -0.0644(4) 0.2078(3) 0.13412(11) 0.0461(9) Uani 1 1 d . A .
H10 H -0.0812 0.1425 0.1510 0.055 Uiso 1 1 calc R . .
C11 C 0.0940(4) 0.5863(3) 0.07341(10) 0.0379(8) Uani 1 1 d . . .
C12 C 0.1030(4) 0.6766(3) 0.04431(11) 0.0478(9) Uani 1 1 d . A .
H12 H 0.0451 0.6760 0.0190 0.057 Uiso 1 1 calc R . .
C13 C 0.1969(4) 0.7683(3) 0.05219(11) 0.0458(8) Uani 1 1 d . . .
C14 C 0.2839(4) 0.7624(3) 0.09077(11) 0.0478(9) Uani 1 1 d . A .
H14 H 0.3498 0.8214 0.0972 0.057 Uiso 1 1 calc R . .
C15 C 0.2727(4) 0.6716(3) 0.11875(10) 0.0432(8) Uani 1 1 d . . .
H15 H 0.3317 0.6708 0.1439 0.052 Uiso 1 1 calc R A .
C16 C 0.1770(4) 0.5800(2) 0.11146(10) 0.0352(7) Uani 1 1 d . A .
C17 C 0.1051(7) 0.8693(4) -0.01424(15) 0.0916(17) Uani 1 1 d D . .
H17A H 0.0877 0.9493 -0.0212 0.110 Uiso 1 1 calc R A 1
H17B H 0.0106 0.8344 -0.0070 0.110 Uiso 1 1 calc R A 1
C18 C 0.1701(9) 0.8109(8) -0.0528(2) 0.110(4) Uani 0.767(13) 1 d PD A 1
H18A H 0.1080 0.8231 -0.0780 0.165 Uiso 0.767(13) 1 calc PR A 1
H18B H 0.1775 0.7303 -0.0469 0.165 Uiso 0.767(13) 1 calc PR A 1
H18C H 0.2671 0.8414 -0.0584 0.165 Uiso 0.767(13) 1 calc PR A 1
C18' C 0.118(5) 0.933(3) -0.0537(8) 0.187(19) Uani 0.233(13) 1 d PD A 2
H18D H 0.2148 0.9212 -0.0661 0.280 Uiso 0.233(13) 1 calc PR A 2
H18E H 0.1043 1.0129 -0.0475 0.280 Uiso 0.233(13) 1 calc PR A 2
H18F H 0.0441 0.9079 -0.0742 0.280 Uiso 0.233(13) 1 calc PR A 2
C19 C 0.2957(5) 0.9606(3) 0.03351(12) 0.0565(10) Uani 1 1 d . . .
H19A H 0.3233 0.9969 0.0060 0.068 Uiso 1 1 calc R A .
H19B H 0.3861 0.9357 0.0479 0.068 Uiso 1 1 calc R . .
C20 C 0.2197(7) 1.0476(4) 0.06230(15) 0.0947(16) Uani 1 1 d . A .
H20A H 0.1305 1.0732 0.0482 0.142 Uiso 1 1 calc R . .
H20B H 0.2846 1.1117 0.0669 0.142 Uiso 1 1 calc R . .
H20C H 0.1957 1.0133 0.0901 0.142 Uiso 1 1 calc R . .
C21 C 0.1575(3) 0.4843(2) 0.14472(9) 0.0341(7) Uani 1 1 d . . .
C22 C 0.3027(4) 0.4340(2) 0.16063(11) 0.0380(8) Uani 1 1 d . A .
C23 C 0.4053(4) 0.3728(3) 0.13694(13) 0.0503(9) Uani 1 1 d . . .
H23 H 0.3942 0.3618 0.1068 0.060 Uiso 1 1 calc R A .
C24 C 0.5273(4) 0.3275(3) 0.15953(16) 0.0603(11) Uani 1 1 d . A .
H24 H 0.5984 0.2858 0.1442 0.072 Uiso 1 1 calc R . .
C25 C 0.5432(5) 0.3442(3) 0.20450(15) 0.0637(12) Uani 1 1 d . . .
H25 H 0.6241 0.3126 0.2191 0.076 Uiso 1 1 calc R A .
C26 C 0.4407(4) 0.4068(3) 0.22763(13) 0.0563(10) Uani 1 1 d . A .
H26 H 0.4522 0.4196 0.2576 0.068 Uiso 1 1 calc R . .
C27 C 0.3200(4) 0.4504(3) 0.20522(11) 0.0423(8) Uani 1 1 d . . .
C28 C 0.1914(4) 0.5159(3) 0.22244(11) 0.0394(8) Uani 1 1 d . A .
C29 C -0.0363(4) 0.5966(3) 0.18874(9) 0.0357(7) Uani 1 1 d . . .
C30 C -0.1683(4) 0.5448(3) 0.17694(10) 0.0432(8) Uani 1 1 d . A .
H30 H -0.1685 0.4673 0.1698 0.052 Uiso 1 1 calc R . .
C31 C -0.2990(4) 0.6047(3) 0.17551(11) 0.0490(9) Uani 1 1 d . . .
H31 H -0.3865 0.5683 0.1673 0.059 Uiso 1 1 calc R A .
C32 C -0.2994(4) 0.7188(3) 0.18630(12) 0.0555(9) Uani 1 1 d . A .
H32 H -0.3869 0.7607 0.1847 0.067 Uiso 1 1 calc R . .
C33 C -0.1708(4) 0.7712(3) 0.19940(12) 0.0530(9) Uani 1 1 d . . .
H33 H -0.1735 0.8478 0.2078 0.064 Uiso 1 1 calc R A .
C34 C -0.0363(4) 0.7130(3) 0.20057(9) 0.0401(8) Uani 1 1 d . A .
C35 C 0.1147(5) 0.9149(3) 0.18609(12) 0.0549(9) Uani 1 1 d . . .
H35A H 0.0882 0.8975 0.1559 0.066 Uiso 1 1 calc R . .
H35B H 0.0386 0.9640 0.1984 0.066 Uiso 1 1 calc R . .
C36 C 0.2600(6) 0.9743(4) 0.18734(14) 0.0725(12) Uani 1 1 d D . .
H36 H 0.3387 0.9362 0.1741 0.087 Uiso 1 1 calc R . .
C37 C 0.2897(7) 1.0705(4) 0.20429(15) 0.0890(16) Uani 1 1 d D . .
H37A H 0.2154 1.1126 0.2180 0.107 Uiso 1 1 calc R . .
H37B H 0.3857 1.0992 0.2030 0.107 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
S1 C34 1.768(3) . ?
S1 C35 1.814(3) . ?
N1 C5 1.382(4) . ?
N1 C2 1.456(5) . ?
N1 C3 1.472(5) . ?
N2 C13 1.383(4) . ?
N2 C19 1.448(4) . ?
N2 C17 1.476(6) . ?
N3 C28 1.370(4) . ?
N3 C29 1.422(4) . ?
N3 C21 1.516(4) . ?
O1 C7 1.380(3) . ?
O1 C11 1.385(4) . ?
O2 C28 1.224(4) . ?
C1 C2 1.406(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1' C2 1.395(16) . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.494(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.383(4) . ?
C5 C10 1.411(5) . ?
C6 C7 1.392(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(4) . ?
C8 C9 1.393(4) . ?
C8 C21 1.515(4) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 C16 1.380(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(5) . ?
C14 C15 1.363(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 C21 1.516(4) . ?
C17 C18' 1.414(18) . ?
C17 C18 1.476(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.516(4) . ?
C22 C23 1.372(5) . ?
C22 C27 1.377(4) . ?
C23 C24 1.401(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.484(5) . ?
C29 C30 1.383(4) . ?
C29 C34 1.405(4) . ?
C30 C31 1.372(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(5) . ?
C33 H33 0.9300 . ?
C35 C36 1.483(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.264(5) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9300 . ?
C37 H37B 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
C34 S1 C35 100.65(17) . . ?
C5 N1 C2 121.7(3) . . ?
C5 N1 C3 120.2(3) . . ?
C2 N1 C3 117.7(3) . . ?
C13 N2 C19 122.4(3) . . ?
C13 N2 C17 120.3(3) . . ?
C19 N2 C17 116.8(3) . . ?
C28 N3 C29 125.3(3) . . ?
C28 N3 C21 113.1(2) . . ?
C29 N3 C21 121.3(2) . . ?
C7 O1 C11 118.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1' H1'1 109.5 . . ?
C2 C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C2 C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C1' C2 C1 113.7(12) . . ?
C1' C2 N1 130.2(12) . . ?
C1 C2 N1 115.6(5) . . ?
C1' C2 H2A 47.5 . . ?
C1 C2 H2A 108.4 . . ?
N1 C2 H2A 108.4 . . ?
C1' C2 H2B 60.8 . . ?
C1 C2 H2B 108.4 . . ?
N1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C4 113.4(4) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 121.2(3) . . ?
N1 C5 C10 121.8(3) . . ?
C6 C5 C10 116.9(3) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 O1 123.5(3) . . ?
C8 C7 C6 122.7(3) . . ?
O1 C7 C6 113.8(3) . . ?
C7 C8 C9 116.2(3) . . ?
C7 C8 C21 122.3(3) . . ?
C9 C8 C21 121.5(3) . . ?
C10 C9 C8 122.9(3) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C12 C11 C16 123.1(3) . . ?
C12 C11 O1 114.5(3) . . ?
C16 C11 O1 122.4(3) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C13 C12 122.1(3) . . ?
N2 C13 C14 121.4(3) . . ?
C12 C13 C14 116.5(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 123.0(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C11 C16 C15 115.4(3) . . ?
C11 C16 C21 122.3(3) . . ?
C15 C16 C21 122.1(3) . . ?
C18' C17 N2 130.5(16) . . ?
C18' C17 C18 62.4(16) . . ?
N2 C17 C18 110.5(6) . . ?
C18' C17 H17A 47.4 . . ?
N2 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18' C17 H17B 119.0 . . ?
N2 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N2 C19 C20 113.7(4) . . ?
N2 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N2 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 C22 111.1(2) . . ?
C8 C21 N3 111.7(2) . . ?
C22 C21 N3 100.2(2) . . ?
C8 C21 C16 110.2(2) . . ?
C22 C21 C16 113.4(3) . . ?
N3 C21 C16 109.8(2) . . ?
C23 C22 C27 120.8(3) . . ?
C23 C22 C21 128.1(3) . . ?
C27 C22 C21 110.9(3) . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C22 C27 C26 121.5(4) . . ?
C22 C27 C28 109.3(3) . . ?
C26 C27 C28 129.2(3) . . ?
O2 C28 N3 125.3(3) . . ?
O2 C28 C27 128.3(3) . . ?
N3 C28 C27 106.3(3) . . ?
C30 C29 C34 119.2(3) . . ?
C30 C29 N3 119.8(3) . . ?
C34 C29 N3 120.9(3) . . ?
C31 C30 C29 121.7(3) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 119.3(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 117.8(3) . . ?
C33 C34 S1 120.6(3) . . ?
C29 C34 S1 121.6(3) . . ?
C36 C35 S1 109.1(3) . . ?
C36 C35 H35A 109.9 . . ?
S1 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
S1 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 127.8(5) . . ?
C37 C36 H36 116.1 . . ?
C35 C36 H36 116.1 . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C1' -95.4(19) . . . . ?
C3 N1 C2 C1' 78(2) . . . . ?
C5 N1 C2 C1 93.4(6) . . . . ?
C3 N1 C2 C1 -93.6(6) . . . . ?
C5 N1 C3 C4 81.3(5) . . . . ?
C2 N1 C3 C4 -91.8(5) . . . . ?
C2 N1 C5 C6 170.8(4) . . . . ?
C3 N1 C5 C6 -2.1(6) . . . . ?
C2 N1 C5 C10 -11.2(6) . . . . ?
C3 N1 C5 C10 175.9(4) . . . . ?
N1 C5 C6 C7 179.7(3) . . . . ?
C10 C5 C6 C7 1.6(5) . . . . ?
C11 O1 C7 C8 4.3(5) . . . . ?
C11 O1 C7 C6 -176.0(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 O1 -179.5(3) . . . . ?
O1 C7 C8 C9 178.7(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
O1 C7 C8 C21 1.1(5) . . . . ?
C6 C7 C8 C21 -178.5(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C21 C8 C9 C10 177.4(3) . . . . ?
C8 C9 C10 C5 2.1(5) . . . . ?
N1 C5 C10 C9 179.2(4) . . . . ?
C6 C5 C10 C9 -2.7(5) . . . . ?
C7 O1 C11 C12 177.3(3) . . . . ?
C7 O1 C11 C16 -2.3(5) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
O1 C11 C12 C13 179.8(3) . . . . ?
C19 N2 C13 C12 175.7(3) . . . . ?
C17 N2 C13 C12 4.6(6) . . . . ?
C19 N2 C13 C14 -4.2(6) . . . . ?
C17 N2 C13 C14 -175.2(4) . . . . ?
C11 C12 C13 N2 -178.6(4) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
N2 C13 C14 C15 178.8(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
O1 C11 C16 C15 179.2(3) . . . . ?
C12 C11 C16 C21 175.4(3) . . . . ?
O1 C11 C16 C21 -5.0(5) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C14 C15 C16 C21 -175.1(3) . . . . ?
C13 N2 C17 C18' -159(2) . . . . ?
C19 N2 C17 C18' 29(2) . . . . ?
C13 N2 C17 C18 -88.3(6) . . . . ?
C19 N2 C17 C18 100.2(5) . . . . ?
C13 N2 C19 C20 -84.6(5) . . . . ?
C17 N2 C19 C20 86.7(5) . . . . ?
C7 C8 C21 C22 -134.1(3) . . . . ?
C9 C8 C21 C22 48.4(4) . . . . ?
C7 C8 C21 N3 114.9(3) . . . . ?
C9 C8 C21 N3 -62.6(4) . . . . ?
C7 C8 C21 C16 -7.5(4) . . . . ?
C9 C8 C21 C16 175.1(3) . . . . ?
C28 N3 C21 C8 118.6(3) . . . . ?
C29 N3 C21 C8 -66.1(3) . . . . ?
C28 N3 C21 C22 0.8(3) . . . . ?
C29 N3 C21 C22 176.0(2) . . . . ?
C28 N3 C21 C16 -118.9(3) . . . . ?
C29 N3 C21 C16 56.4(3) . . . . ?
C11 C16 C21 C8 9.3(4) . . . . ?
C15 C16 C21 C8 -175.3(3) . . . . ?
C11 C16 C21 C22 134.7(3) . . . . ?
C15 C16 C21 C22 -49.9(4) . . . . ?
C11 C16 C21 N3 -114.1(3) . . . . ?
C15 C16 C21 N3 61.3(4) . . . . ?
C8 C21 C22 C23 58.6(4) . . . . ?
N3 C21 C22 C23 176.8(3) . . . . ?
C16 C21 C22 C23 -66.2(4) . . . . ?
C8 C21 C22 C27 -117.5(3) . . . . ?
N3 C21 C22 C27 0.7(3) . . . . ?
C16 C21 C22 C27 117.7(3) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
C21 C22 C23 C24 -175.5(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
C23 C22 C27 C26 0.3(5) . . . . ?
C21 C22 C27 C26 176.8(3) . . . . ?
C23 C22 C27 C28 -178.3(3) . . . . ?
C21 C22 C27 C28 -1.8(3) . . . . ?
C25 C26 C27 C22 -1.2(5) . . . . ?
C25 C26 C27 C28 177.1(3) . . . . ?
C29 N3 C28 O2 4.7(5) . . . . ?
C21 N3 C28 O2 179.8(3) . . . . ?
C29 N3 C28 C27 -176.9(3) . . . . ?
C21 N3 C28 C27 -1.8(3) . . . . ?
C22 C27 C28 O2 -179.4(3) . . . . ?
C26 C27 C28 O2 2.2(5) . . . . ?
C22 C27 C28 N3 2.3(3) . . . . ?
C26 C27 C28 N3 -176.2(3) . . . . ?
C28 N3 C29 C30 -122.5(3) . . . . ?
C21 N3 C29 C30 62.8(4) . . . . ?
C28 N3 C29 C34 59.4(4) . . . . ?
C21 N3 C29 C34 -115.3(3) . . . . ?
C34 C29 C30 C31 1.5(5) . . . . ?
N3 C29 C30 C31 -176.6(3) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C33 -1.6(5) . . . . ?
C31 C32 C33 C34 2.6(6) . . . . ?
C32 C33 C34 C29 -1.4(5) . . . . ?
C32 C33 C34 S1 -180.0(3) . . . . ?
C30 C29 C34 C33 -0.6(5) . . . . ?
N3 C29 C34 C33 177.5(3) . . . . ?
C30 C29 C34 S1 177.9(2) . . . . ?
N3 C29 C34 S1 -4.0(4) . . . . ?
C35 S1 C34 C33 -47.1(3) . . . . ?
C35 S1 C34 C29 134.4(3) . . . . ?
C34 S1 C35 C36 -166.3(3) . . . . ?
S1 C35 C36 C37 -115.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.036
