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#                                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
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# 
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#  data retrieval see:
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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_xb6440

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09

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)/n

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

_cell_length_a                   16.334(3)
_cell_length_b                   12.039(2)
_cell_length_c                   16.574(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.258(3)
_cell_angle_gamma                90.00
_cell_volume                     3076.9(10)
_cell_formula_units_Z            40
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2436
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      20.91

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15110
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5473
_reflns_number_gt                3640
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0755P)^2^+0.4744P] where P=(Fo^2^+2Fc^2^)/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         5473
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.14536(5) 0.46055(6) 1.03054(4) 0.0531(2) Uani 1 1 d . . .
N1 N 0.26827(15) 0.3252(2) 1.09836(14) 0.0556(6) Uani 1 1 d . . .
N2 N 0.23957(14) 0.29968(19) 1.01286(13) 0.0513(6) Uani 1 1 d . . .
N3 N 0.13746(12) 0.35452(16) 0.88333(13) 0.0409(5) Uani 1 1 d . . .
N4 N 0.11351(16) -0.17325(19) 0.92042(17) 0.0630(7) Uani 1 1 d . . .
N5 N 0.51516(16) 0.3430(2) 0.8416(2) 0.0781(8) Uani 1 1 d . . .
O1 O 0.03478(13) 0.48856(18) 0.86838(14) 0.0706(6) Uani 1 1 d . . .
O2 O 0.30348(11) 0.10546(15) 0.88782(12) 0.0529(5) Uani 1 1 d . . .
C1 C 0.2030(3) 0.5412(3) 1.2198(2) 0.0832(10) Uani 1 1 d . . .
H1 H 0.1600 0.5752 1.1753 0.100 Uiso 1 1 calc R . .
C2 C 0.2242(3) 0.5825(4) 1.3028(3) 0.1057(15) Uani 1 1 d . . .
H2 H 0.1956 0.6449 1.3131 0.127 Uiso 1 1 calc R . .
C3 C 0.2858(3) 0.5331(5) 1.3686(3) 0.1070(17) Uani 1 1 d . . .
H3 H 0.2991 0.5607 1.4238 0.128 Uiso 1 1 calc R . .
C4 C 0.3277(3) 0.4434(5) 1.3531(2) 0.1045(15) Uani 1 1 d . . .
H4 H 0.3698 0.4091 1.3983 0.125 Uiso 1 1 calc R . .
C5 C 0.3094(2) 0.4013(3) 1.2713(2) 0.0822(11) Uani 1 1 d . . .
H5 H 0.3397 0.3401 1.2618 0.099 Uiso 1 1 calc R . .
C6 C 0.24610(19) 0.4501(3) 1.20419(18) 0.0583(8) Uani 1 1 d . . .
C7 C 0.22598(17) 0.4070(2) 1.11664(16) 0.0495(7) Uani 1 1 d . . .
C8 C 0.17665(16) 0.3639(2) 0.97056(16) 0.0422(6) Uani 1 1 d . . .
C9 C 0.06841(17) 0.4187(2) 0.83708(18) 0.0501(7) Uani 1 1 d . . .
C10 C 0.04693(17) 0.3827(2) 0.74863(17) 0.0529(7) Uani 1 1 d . . .
C11 C -0.0191(2) 0.4199(3) 0.6774(2) 0.0798(10) Uani 1 1 d . . .
H11 H -0.0556 0.4774 0.6815 0.096 Uiso 1 1 calc R . .
C12 C -0.0291(2) 0.3694(4) 0.6005(2) 0.0961(13) Uani 1 1 d . . .
H12 H -0.0728 0.3926 0.5514 0.115 Uiso 1 1 calc R . .
C13 C 0.0253(2) 0.2850(4) 0.5959(2) 0.0856(11) Uani 1 1 d . . .
H13 H 0.0173 0.2510 0.5435 0.103 Uiso 1 1 calc R . .
C14 C 0.09152(19) 0.2488(3) 0.66643(17) 0.0625(8) Uani 1 1 d . . .
H14 H 0.1286 0.1922 0.6622 0.075 Uiso 1 1 calc R . .
C15 C 0.10086(16) 0.2992(2) 0.74322(16) 0.0444(6) Uani 1 1 d . . .
C16 C 0.16535(15) 0.2710(2) 0.82987(15) 0.0397(6) Uani 1 1 d . . .
C17 C 0.15305(15) 0.1541(2) 0.85560(15) 0.0399(6) Uani 1 1 d . . .
C18 C 0.07221(17) 0.1157(2) 0.85146(18) 0.0511(7) Uani 1 1 d . . .
H18 H 0.0251 0.1637 0.8331 0.061 Uiso 1 1 calc R . .
C19 C 0.05915(18) 0.0093(2) 0.87351(19) 0.0568(7) Uani 1 1 d . . .
H19 H 0.0038 -0.0129 0.8708 0.068 Uiso 1 1 calc R . .
C20 C 0.12750(18) -0.0665(2) 0.89997(17) 0.0493(7) Uani 1 1 d . . .
C21 C 0.20923(17) -0.0277(2) 0.90476(16) 0.0457(6) Uani 1 1 d . . .
H21 H 0.2568 -0.0749 0.9231 0.055 Uiso 1 1 calc R . .
C22 C 0.22014(15) 0.0800(2) 0.88256(15) 0.0403(6) Uani 1 1 d . . .
C23 C 0.31960(16) 0.2090(2) 0.86155(15) 0.0427(6) Uani 1 1 d . . .
C24 C 0.40481(16) 0.2247(2) 0.86503(16) 0.0488(7) Uani 1 1 d . . .
H24 H 0.4446 0.1670 0.8829 0.059 Uiso 1 1 calc R . .
C25 C 0.43099(17) 0.3258(2) 0.84201(17) 0.0519(7) Uani 1 1 d . . .
C26 C 0.36889(18) 0.4086(2) 0.81564(18) 0.0547(7) Uani 1 1 d . . .
H26 H 0.3845 0.4778 0.8005 0.066 Uiso 1 1 calc R . .
C27 C 0.28488(17) 0.3901(2) 0.81159(16) 0.0479(7) Uani 1 1 d . . .
H27 H 0.2446 0.4469 0.7924 0.058 Uiso 1 1 calc R . .
C28 C 0.25790(15) 0.2900(2) 0.83502(15) 0.0394(6) Uani 1 1 d . . .
C29 C 0.0258(2) -0.2184(3) 0.8973(2) 0.0812(10) Uani 1 1 d . . .
H29A H 0.0272 -0.2965 0.8836 0.097 Uiso 1 1 calc R . .
H29B H -0.0109 -0.1807 0.8466 0.097 Uiso 1 1 calc R . .
C30 C -0.0127(3) -0.2061(4) 0.9666(3) 0.1141(15) Uani 1 1 d . . .
H30A H 0.0209 -0.2478 1.0158 0.171 Uiso 1 1 calc R . .
H30B H -0.0712 -0.2336 0.9471 0.171 Uiso 1 1 calc R . .
H30C H -0.0128 -0.1292 0.9817 0.171 Uiso 1 1 calc R . .
C31 C 0.1826(2) -0.2530(3) 0.9467(2) 0.0717(9) Uani 1 1 d . . .
H31A H 0.1685 -0.3081 0.9827 0.086 Uiso 1 1 calc R . .
H31B H 0.2352 -0.2155 0.9809 0.086 Uiso 1 1 calc R . .
C32 C 0.2000(3) -0.3112(3) 0.8741(3) 0.0911(12) Uani 1 1 d . . .
H32A H 0.1478 -0.3463 0.8386 0.137 Uiso 1 1 calc R . .
H32B H 0.2441 -0.3664 0.8963 0.137 Uiso 1 1 calc R . .
H32C H 0.2192 -0.2582 0.8409 0.137 Uiso 1 1 calc R . .
C33 C 0.5532(2) 0.4514(3) 0.8566(3) 0.0844(12) Uani 1 1 d . . .
H33A H 0.5095 0.5053 0.8269 0.101 Uiso 1 1 calc R . .
H33B H 0.5993 0.4548 0.8318 0.101 Uiso 1 1 calc R . .
C34 C 0.5894(3) 0.4841(5) 0.9486(3) 0.155(2) Uani 1 1 d . . .
H34A H 0.5488 0.4651 0.9771 0.232 Uiso 1 1 calc R . .
H34B H 0.5997 0.5627 0.9527 0.232 Uiso 1 1 calc R . .
H34C H 0.6430 0.4455 0.9751 0.232 Uiso 1 1 calc R . .
C35 C 0.5747(2) 0.2489(4) 0.8597(4) 0.1237(18) Uani 1 1 d . . .
H35A H 0.6013 0.2434 0.9213 0.148 Uiso 1 1 calc R . .
H35B H 0.5407 0.1820 0.8407 0.148 Uiso 1 1 calc R . .
C36 C 0.6409(4) 0.2491(6) 0.8241(4) 0.186(3) Uani 1 1 d . . .
H36A H 0.6171 0.2653 0.7641 0.279 Uiso 1 1 calc R . .
H36B H 0.6684 0.1776 0.8319 0.279 Uiso 1 1 calc R . .
H36C H 0.6829 0.3048 0.8516 0.279 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0654(5) 0.0429(4) 0.0554(4) -0.0049(3) 0.0260(4) 0.0015(4)
N1 0.0587(14) 0.0642(16) 0.0441(13) 0.0032(11) 0.0172(11) -0.0001(13)
N2 0.0555(14) 0.0556(14) 0.0440(13) 0.0028(11) 0.0181(11) 0.0050(12)
N3 0.0424(11) 0.0372(12) 0.0443(12) 0.0008(9) 0.0161(9) 0.0029(10)
N4 0.0666(16) 0.0393(14) 0.0932(19) 0.0084(12) 0.0398(14) -0.0065(12)
N5 0.0466(15) 0.0728(19) 0.123(2) 0.0177(17) 0.0389(15) -0.0036(14)
O1 0.0687(13) 0.0614(13) 0.0792(14) -0.0058(11) 0.0209(11) 0.0250(11)
O2 0.0398(10) 0.0475(11) 0.0725(13) 0.0158(9) 0.0200(9) 0.0016(9)
C1 0.112(3) 0.075(2) 0.072(2) -0.0214(19) 0.042(2) -0.016(2)
C2 0.150(4) 0.104(3) 0.080(3) -0.041(3) 0.061(3) -0.039(3)
C3 0.121(4) 0.149(5) 0.064(3) -0.037(3) 0.048(3) -0.070(3)
C4 0.088(3) 0.167(5) 0.055(2) -0.012(3) 0.019(2) -0.037(3)
C5 0.075(2) 0.117(3) 0.056(2) -0.005(2) 0.0242(18) -0.017(2)
C6 0.0613(18) 0.071(2) 0.0485(17) -0.0088(15) 0.0254(15) -0.0237(17)
C7 0.0555(16) 0.0527(17) 0.0460(16) -0.0030(13) 0.0245(13) -0.0145(14)
C8 0.0455(15) 0.0370(14) 0.0468(15) 0.0033(12) 0.0189(12) -0.0046(12)
C9 0.0463(16) 0.0465(16) 0.0584(17) 0.0043(13) 0.0184(13) 0.0063(13)
C10 0.0455(15) 0.0565(18) 0.0532(17) 0.0058(14) 0.0116(13) 0.0030(14)
C11 0.067(2) 0.087(3) 0.072(2) 0.0074(19) 0.0044(17) 0.0241(19)
C12 0.083(3) 0.127(4) 0.058(2) 0.007(2) -0.0048(19) 0.024(3)
C13 0.076(2) 0.124(3) 0.0471(19) -0.0072(19) 0.0077(17) 0.010(2)
C14 0.0573(18) 0.080(2) 0.0486(18) -0.0055(16) 0.0155(14) -0.0015(16)
C15 0.0375(14) 0.0507(16) 0.0447(15) 0.0030(12) 0.0132(11) -0.0031(12)
C16 0.0394(13) 0.0404(14) 0.0421(14) -0.0009(11) 0.0170(11) 0.0010(11)
C17 0.0432(14) 0.0388(14) 0.0416(14) -0.0013(11) 0.0192(11) -0.0013(12)
C18 0.0463(15) 0.0447(16) 0.0687(18) -0.0026(13) 0.0276(13) -0.0010(13)
C19 0.0522(16) 0.0477(17) 0.080(2) -0.0016(15) 0.0350(15) -0.0075(14)
C20 0.0621(18) 0.0419(16) 0.0503(16) -0.0013(12) 0.0272(13) -0.0050(14)
C21 0.0519(16) 0.0399(15) 0.0503(15) 0.0065(12) 0.0237(12) 0.0030(13)
C22 0.0398(14) 0.0423(15) 0.0410(14) -0.0002(11) 0.0162(11) -0.0026(12)
C23 0.0446(15) 0.0440(15) 0.0407(14) 0.0032(12) 0.0154(11) -0.0044(13)
C24 0.0372(14) 0.0532(17) 0.0567(17) 0.0085(13) 0.0166(12) 0.0050(13)
C25 0.0434(15) 0.0598(18) 0.0561(17) 0.0029(14) 0.0213(13) -0.0061(14)
C26 0.0541(17) 0.0486(17) 0.0670(18) 0.0068(14) 0.0276(14) -0.0068(14)
C27 0.0474(15) 0.0433(15) 0.0565(17) 0.0060(13) 0.0217(13) 0.0007(13)
C28 0.0400(14) 0.0413(14) 0.0389(13) -0.0006(11) 0.0158(11) -0.0002(12)
C29 0.091(2) 0.0479(19) 0.117(3) -0.0007(18) 0.050(2) -0.0150(18)
C30 0.119(3) 0.104(3) 0.151(4) 0.004(3) 0.089(3) -0.023(3)
C31 0.087(2) 0.0493(18) 0.085(2) 0.0205(17) 0.0361(19) -0.0011(18)
C32 0.106(3) 0.066(2) 0.120(3) 0.002(2) 0.062(3) 0.011(2)
C33 0.0475(18) 0.086(3) 0.122(3) 0.031(2) 0.0301(19) -0.0127(18)
C34 0.138(4) 0.203(6) 0.137(5) -0.057(4) 0.063(4) -0.078(4)
C35 0.063(2) 0.107(3) 0.224(5) 0.055(3) 0.079(3) 0.013(2)
C36 0.149(5) 0.280(8) 0.146(5) 0.036(5) 0.073(4) 0.114(5)

_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 C8 1.714(3) . ?
S1 C7 1.717(3) . ?
N1 C7 1.295(3) . ?
N1 N2 1.373(3) . ?
N2 C8 1.292(3) . ?
N3 C9 1.374(3) . ?
N3 C8 1.379(3) . ?
N3 C16 1.506(3) . ?
N4 C20 1.368(3) . ?
N4 C31 1.436(4) . ?
N4 C29 1.460(4) . ?
N5 C25 1.393(3) . ?
N5 C33 1.431(4) . ?
N5 C35 1.459(4) . ?
O1 C9 1.211(3) . ?
O2 C22 1.370(3) . ?
O2 C23 1.374(3) . ?
C1 C6 1.373(5) . ?
C1 C2 1.394(5) . ?
C2 C3 1.353(6) . ?
C3 C4 1.347(6) . ?
C4 C5 1.384(5) . ?
C5 C6 1.376(4) . ?
C6 C7 1.473(4) . ?
C9 C10 1.456(4) . ?
C10 C15 1.359(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.372(5) . ?
C12 C13 1.368(5) . ?
C13 C14 1.375(4) . ?
C14 C15 1.372(4) . ?
C15 C16 1.513(3) . ?
C16 C28 1.503(3) . ?
C16 C17 1.503(3) . ?
C17 C22 1.369(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.368(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.392(3) . ?
C21 C22 1.375(3) . ?
C23 C28 1.367(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.385(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.370(4) . ?
C27 C28 1.382(3) . ?
C29 C30 1.488(5) . ?
C31 C32 1.498(5) . ?
C33 C34 1.496(6) . ?
C35 C36 1.392(6) . ?

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
C8 S1 C7 86.18(13) . . ?
C7 N1 N2 112.7(2) . . ?
C8 N2 N1 111.4(2) . . ?
C9 N3 C8 123.4(2) . . ?
C9 N3 C16 113.5(2) . . ?
C8 N3 C16 123.04(19) . . ?
C20 N4 C31 121.7(2) . . ?
C20 N4 C29 121.0(3) . . ?
C31 N4 C29 115.8(2) . . ?
C25 N5 C33 120.5(3) . . ?
C25 N5 C35 118.4(3) . . ?
C33 N5 C35 116.8(3) . . ?
C22 O2 C23 118.25(19) . . ?
C6 C1 C2 119.7(4) . . ?
C3 C2 C1 121.0(5) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 121.4(4) . . ?
C6 C5 C4 119.8(4) . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 120.4(3) . . ?
C5 C6 C7 120.7(3) . . ?
N1 C7 C6 122.4(3) . . ?
N1 C7 S1 114.4(2) . . ?
C6 C7 S1 123.2(2) . . ?
N2 C8 N3 122.1(2) . . ?
N2 C8 S1 115.30(19) . . ?
N3 C8 S1 122.63(19) . . ?
O1 C9 N3 123.8(3) . . ?
O1 C9 C10 130.2(3) . . ?
N3 C9 C10 105.9(2) . . ?
C15 C10 C11 121.5(3) . . ?
C15 C10 C9 109.9(2) . . ?
C11 C10 C9 128.5(3) . . ?
C12 C11 C10 118.0(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 122.1(3) . . ?
C15 C14 C13 117.6(3) . . ?
C10 C15 C14 120.8(2) . . ?
C10 C15 C16 111.5(2) . . ?
C14 C15 C16 127.7(3) . . ?
C28 C16 C17 110.6(2) . . ?
C28 C16 N3 111.02(19) . . ?
C17 C16 N3 111.30(19) . . ?
C28 C16 C15 113.1(2) . . ?
C17 C16 C15 111.2(2) . . ?
N3 C16 C15 99.10(19) . . ?
C22 C17 C18 116.6(2) . . ?
C22 C17 C16 122.4(2) . . ?
C18 C17 C16 121.0(2) . . ?
C19 C18 C17 122.1(3) . . ?
C18 C19 C20 121.1(3) . . ?
N4 C20 C21 122.5(3) . . ?
N4 C20 C19 120.7(2) . . ?
C21 C20 C19 116.8(2) . . ?
C22 C21 C20 120.5(2) . . ?
C17 C22 O2 123.1(2) . . ?
C17 C22 C21 122.8(2) . . ?
O2 C22 C21 114.1(2) . . ?
C28 C23 O2 123.4(2) . . ?
C28 C23 C24 122.7(2) . . ?
O2 C23 C24 113.9(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C26 117.3(2) . . ?
C24 C25 N5 121.8(3) . . ?
C26 C25 N5 120.8(3) . . ?
C27 C26 C25 121.1(3) . . ?
C26 C27 C28 122.3(3) . . ?
C23 C28 C27 116.3(2) . . ?
C23 C28 C16 122.1(2) . . ?
C27 C28 C16 121.6(2) . . ?
N4 C29 C30 112.9(3) . . ?
N4 C31 C32 114.0(3) . . ?
N5 C33 C34 114.9(3) . . ?
C36 C35 N5 118.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 979338'
#######################################################################
#
#                 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_xb7077

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H37 N5 O3 S'
_chemical_formula_weight         631.78

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   Cc

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                   28.380(6)
_cell_length_b                   17.275(6)
_cell_length_c                   19.574(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.802(10)
_cell_angle_gamma                90.00
_cell_volume                     7373(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    412
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      13.50

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_T_max  0.9697
_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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18377
_diffrn_reflns_av_R_equivalents  0.1492
_diffrn_reflns_av_sigmaI/netI    0.2306
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6565
_reflns_number_gt                2040
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1800P)^2^+0.2570P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0106(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6565
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2844
_refine_ls_R_factor_gt           0.1379
_refine_ls_wR_factor_ref         0.4167
_refine_ls_wR_factor_gt          0.3309
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          1.299
_refine_ls_shift/su_mean         0.016

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 0.28211(12) -0.03433(12) 0.06488(16) 0.0812(9) Uani 1 1 d . . .
N1 N 0.3111(3) -0.1196(4) 0.1928(5) 0.077(2) Uani 1 1 d . . .
N2 N 0.2946(3) -0.0492(4) 0.2062(5) 0.075(2) Uani 1 1 d . . .
N3 N 0.2610(3) 0.0755(3) 0.1434(4) 0.0605(18) Uani 1 1 d . . .
N4 N 0.5043(5) 0.1052(6) 0.5499(7) 0.126(4) Uani 1 1 d . . .
N5 N 0.0895(4) -0.0313(5) 0.2351(6) 0.102(3) Uani 1 1 d . . .
O1 O 0.3657(4) -0.3781(4) 0.0139(6) 0.124(3) Uani 1 1 d . . .
O2 O 0.2409(3) 0.1103(3) 0.0139(4) 0.0894(19) Uani 1 1 d . . .
O3 O 0.2961(3) 0.0242(3) 0.3697(4) 0.0713(17) Uani 1 1 d . . .
C1 C 0.3640(6) -0.3754(7) -0.0580(9) 0.134(5) Uani 1 1 d . . .
H1C H 0.3263 -0.3519 -0.1075 0.201 Uiso 1 1 calc R . .
H1D H 0.3665 -0.4270 -0.0736 0.201 Uiso 1 1 calc R . .
H1E H 0.3980 -0.3455 -0.0429 0.201 Uiso 1 1 calc R . .
C2 C 0.3523(4) -0.3122(6) 0.0400(8) 0.094(3) Uani 1 1 d . . .
C3 C 0.3505(5) -0.3207(5) 0.1063(8) 0.102(3) Uani 1 1 d . . .
H3 H 0.3589 -0.3687 0.1334 0.123 Uiso 1 1 calc R . .
C4 C 0.3361(5) -0.2586(5) 0.1349(7) 0.094(3) Uani 1 1 d . . .
H4 H 0.3354 -0.2650 0.1814 0.113 Uiso 1 1 calc R . .
C5 C 0.3231(4) -0.1887(5) 0.0952(6) 0.072(2) Uani 1 1 d . . .
C6 C 0.3253(4) -0.1802(5) 0.0275(6) 0.086(3) Uani 1 1 d . . .
H6 H 0.3170 -0.1318 0.0011 0.104 Uiso 1 1 calc R . .
C7 C 0.3396(5) -0.2421(6) -0.0037(7) 0.102(3) Uani 1 1 d . . .
H7 H 0.3404 -0.2364 -0.0501 0.122 Uiso 1 1 calc R . .
C8 C 0.3078(4) -0.1210(4) 0.1240(6) 0.065(2) Uani 1 1 d . . .
C9 C 0.2787(4) -0.0013(5) 0.1445(6) 0.065(2) Uani 1 1 d . . .
C10 C 0.2431(4) 0.1263(4) 0.0765(6) 0.069(2) Uani 1 1 d . . .
C11 C 0.2306(4) 0.1992(4) 0.0988(6) 0.069(2) Uani 1 1 d . . .
C12 C 0.2107(4) 0.2687(5) 0.0526(6) 0.079(3) Uani 1 1 d . . .
H12 H 0.2027 0.2730 -0.0013 0.095 Uiso 1 1 calc R . .
C13 C 0.2029(4) 0.3320(5) 0.0888(6) 0.080(3) Uani 1 1 d . . .
H13 H 0.1895 0.3791 0.0589 0.097 Uiso 1 1 calc R . .
C14 C 0.2153(4) 0.3242(5) 0.1693(7) 0.081(3) Uani 1 1 d . . .
H14 H 0.2113 0.3672 0.1939 0.097 Uiso 1 1 calc R . .
C15 C 0.2335(4) 0.2542(5) 0.2143(6) 0.070(2) Uani 1 1 d . . .
H15 H 0.2402 0.2494 0.2672 0.084 Uiso 1 1 calc R . .
C16 C 0.2417(3) 0.1915(4) 0.1785(5) 0.061(2) Uani 1 1 d . . .
C17 C 0.2622(4) 0.1104(4) 0.2152(5) 0.059(2) Uani 1 1 d . . .
C18 C 0.3252(4) 0.1083(4) 0.3040(6) 0.060(2) Uani 1 1 d . . .
C19 C 0.3724(5) 0.1519(5) 0.3192(7) 0.083(3) Uani 1 1 d . . .
H19 H 0.3641 0.1828 0.2736 0.100 Uiso 1 1 calc R . .
C20 C 0.4315(5) 0.1506(6) 0.4005(7) 0.092(3) Uani 1 1 d . . .
H20 H 0.4618 0.1801 0.4076 0.110 Uiso 1 1 calc R . .
C21 C 0.4467(5) 0.1066(5) 0.4715(7) 0.083(3) Uani 1 1 d . . .
C22 C 0.3978(4) 0.0650(5) 0.4577(6) 0.073(2) Uani 1 1 d . . .
H22 H 0.4049 0.0366 0.5039 0.088 Uiso 1 1 calc R . .
C23 C 0.3402(4) 0.0671(4) 0.3759(6) 0.063(2) Uani 1 1 d . . .
C24 C 0.2355(4) 0.0322(4) 0.2952(6) 0.058(2) Uani 1 1 d . . .
C25 C 0.1938(5) -0.0024(5) 0.2997(6) 0.073(2) Uani 1 1 d . . .
H25 H 0.2081 -0.0296 0.3507 0.088 Uiso 1 1 calc R . .
C26 C 0.1320(5) 0.0022(5) 0.2312(7) 0.077(3) Uani 1 1 d . . .
C27 C 0.1127(4) 0.0428(5) 0.1558(7) 0.083(3) Uani 1 1 d . . .
H27 H 0.0710 0.0472 0.1076 0.099 Uiso 1 1 calc R . .
C28 C 0.1554(4) 0.0767(5) 0.1525(6) 0.076(3) Uani 1 1 d . . .
H28 H 0.1416 0.1040 0.1017 0.091 Uiso 1 1 calc R . .
C29 C 0.2176(4) 0.0715(4) 0.2218(6) 0.059(2) Uani 1 1 d . . .
C30 C 0.5542(5) 0.1519(9) 0.5665(9) 0.147(5) Uani 1 1 d . . .
H30A H 0.5526 0.1464 0.5158 0.176 Uiso 1 1 calc R . .
H30B H 0.5930 0.1304 0.6177 0.176 Uiso 1 1 calc R . .
C31 C 0.5538(7) 0.2361(10) 0.5828(11) 0.222(9) Uani 1 1 d . . .
H31A H 0.5235 0.2618 0.5272 0.333 Uiso 1 1 calc R . .
H31B H 0.5935 0.2578 0.6103 0.333 Uiso 1 1 calc R . .
H31C H 0.5441 0.2430 0.6212 0.333 Uiso 1 1 calc R . .
C32 C 0.5273(7) 0.0426(12) 0.6317(15) 0.217(11) Uani 1 1 d . . .
H32A H 0.5029 -0.0043 0.6107 0.260 Uiso 1 1 calc R . .
H32B H 0.5707 0.0304 0.6695 0.260 Uiso 1 1 calc R . .
C33 C 0.5139(7) 0.0918(11) 0.6673(11) 0.195(7) Uani 1 1 d . . .
H33A H 0.5310 0.1414 0.6722 0.292 Uiso 1 1 calc R . .
H33B H 0.5306 0.0740 0.7254 0.292 Uiso 1 1 calc R . .
H33C H 0.4701 0.0962 0.6306 0.292 Uiso 1 1 calc R . .
C34 C 0.0247(7) -0.0219(10) 0.1656(10) 0.165(6) Uani 1 1 d . . .
H34A H 0.0063 -0.0265 0.1935 0.198 Uiso 1 1 calc R . .
H34B H 0.0185 0.0313 0.1455 0.198 Uiso 1 1 calc R . .
C35 C -0.0088(13) -0.066(2) 0.0928(16) 0.41(2) Uani 1 1 d . . .
H35A H 0.0049 -0.0585 0.0593 0.611 Uiso 1 1 calc R . .
H35B H -0.0512 -0.0511 0.0571 0.611 Uiso 1 1 calc R . .
H35C H -0.0043 -0.1191 0.1095 0.611 Uiso 1 1 calc R . .
C36 C 0.1087(5) -0.0811(8) 0.3093(8) 0.120(4) Uani 1 1 d . . .
H36A H 0.1446 -0.0588 0.3643 0.144 Uiso 1 1 calc R . .
H36B H 0.0762 -0.0833 0.3129 0.144 Uiso 1 1 calc R . .
C37 C 0.1229(6) -0.1587(9) 0.2998(11) 0.198(7) Uani 1 1 d . . .
H37A H 0.0902 -0.1776 0.2412 0.297 Uiso 1 1 calc R . .
H37B H 0.1276 -0.1919 0.3432 0.297 Uiso 1 1 calc R . .
H37C H 0.1603 -0.1581 0.3088 0.297 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.131(2) 0.0578(14) 0.0872(19) 0.0030(11) 0.0848(18) 0.0115(13)
N1 0.101(6) 0.054(4) 0.089(6) 0.007(4) 0.067(5) 0.003(4)
N2 0.120(6) 0.048(4) 0.094(6) 0.010(4) 0.086(5) 0.013(4)
N3 0.078(5) 0.050(4) 0.068(5) 0.004(3) 0.053(4) 0.006(3)
N4 0.090(7) 0.143(8) 0.090(8) 0.036(6) 0.033(7) -0.009(6)
N5 0.076(6) 0.133(8) 0.103(7) 0.016(6) 0.060(6) -0.001(5)
O1 0.175(7) 0.079(5) 0.166(8) -0.015(5) 0.131(7) 0.011(4)
O2 0.139(6) 0.071(4) 0.083(5) 0.004(3) 0.083(5) 0.011(4)
O3 0.078(4) 0.066(4) 0.081(5) 0.012(3) 0.056(4) -0.003(3)
C1 0.167(12) 0.122(10) 0.142(12) -0.027(8) 0.112(10) 0.025(8)
C2 0.101(8) 0.075(7) 0.126(10) -0.029(7) 0.082(8) -0.002(6)
C3 0.158(10) 0.058(6) 0.122(9) 0.013(6) 0.104(9) 0.019(6)
C4 0.120(8) 0.060(6) 0.121(9) 0.016(6) 0.086(8) 0.023(5)
C5 0.090(7) 0.058(5) 0.085(7) -0.007(5) 0.064(6) 0.008(5)
C6 0.134(8) 0.060(6) 0.098(8) -0.004(5) 0.089(7) 0.009(5)
C7 0.145(10) 0.066(7) 0.131(10) -0.019(6) 0.105(9) 0.001(6)
C8 0.082(6) 0.067(5) 0.069(6) 0.006(4) 0.059(5) 0.004(4)
C9 0.078(6) 0.050(5) 0.070(6) -0.004(4) 0.049(5) -0.005(4)
C10 0.097(7) 0.054(5) 0.072(6) -0.005(5) 0.061(6) 0.001(4)
C11 0.093(6) 0.053(5) 0.080(7) 0.002(4) 0.064(6) 0.003(4)
C12 0.111(7) 0.063(6) 0.075(6) 0.014(5) 0.065(6) 0.013(5)
C13 0.102(7) 0.058(6) 0.087(7) 0.006(5) 0.064(7) 0.010(5)
C14 0.090(7) 0.057(6) 0.107(8) -0.008(5) 0.069(7) -0.004(5)
C15 0.098(7) 0.063(6) 0.076(6) 0.001(5) 0.068(6) -0.005(5)
C16 0.074(6) 0.056(5) 0.069(6) -0.010(4) 0.053(5) -0.004(4)
C17 0.080(6) 0.046(5) 0.069(6) -0.003(4) 0.055(6) -0.004(4)
C18 0.073(6) 0.051(5) 0.076(6) -0.001(4) 0.056(6) -0.007(4)
C19 0.095(8) 0.086(7) 0.077(7) 0.003(5) 0.059(7) -0.001(6)
C20 0.082(7) 0.105(8) 0.092(8) 0.014(6) 0.057(7) -0.002(6)
C21 0.063(7) 0.092(7) 0.078(8) 0.008(6) 0.038(6) -0.010(5)
C22 0.077(7) 0.076(6) 0.062(6) 0.009(4) 0.042(6) 0.003(5)
C23 0.079(7) 0.045(5) 0.077(7) 0.006(4) 0.056(6) 0.004(4)
C24 0.058(6) 0.054(5) 0.068(6) 0.004(4) 0.044(5) -0.001(4)
C25 0.085(7) 0.063(5) 0.077(7) 0.007(5) 0.055(7) 0.008(5)
C26 0.078(8) 0.082(6) 0.093(8) 0.000(5) 0.065(7) 0.001(5)
C27 0.073(6) 0.097(7) 0.083(7) 0.015(6) 0.052(6) 0.010(5)
C28 0.087(7) 0.073(6) 0.078(7) 0.013(5) 0.057(7) -0.002(5)
C29 0.063(6) 0.055(5) 0.064(6) -0.003(4) 0.042(5) -0.002(4)
C30 0.067(7) 0.177(14) 0.141(12) 0.025(10) 0.041(8) -0.033(8)
C31 0.161(15) 0.140(14) 0.222(19) -0.012(12) 0.056(14) -0.047(11)
C32 0.112(12) 0.23(2) 0.29(3) -0.14(2) 0.124(16) -0.056(13)
C33 0.147(14) 0.198(18) 0.166(17) -0.048(13) 0.066(13) -0.028(12)
C34 0.110(11) 0.28(2) 0.098(11) 0.009(11) 0.065(10) -0.063(11)
C35 0.31(3) 0.57(5) 0.16(2) 0.03(3) 0.06(2) -0.22(3)
C36 0.099(9) 0.128(10) 0.146(12) 0.045(9) 0.085(9) 0.019(7)
C37 0.128(12) 0.151(14) 0.28(2) 0.075(13) 0.116(13) 0.010(10)

_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 C9 1.719(8) . ?
S1 C8 1.741(8) . ?
N1 C8 1.289(9) . ?
N1 N2 1.388(8) . ?
N2 C9 1.284(9) . ?
N3 C10 1.376(10) . ?
N3 C9 1.413(9) . ?
N3 C17 1.509(9) . ?
N4 C21 1.347(12) . ?
N4 C30 1.475(13) . ?
N4 C32 1.68(2) . ?
N5 C26 1.384(11) . ?
N5 C34 1.433(15) . ?
N5 C36 1.460(12) . ?
O1 C1 1.376(11) . ?
O1 C2 1.398(10) . ?
O2 C10 1.217(9) . ?
O3 C24 1.376(9) . ?
O3 C23 1.392(9) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C3 1.339(12) . ?
C2 C7 1.390(13) . ?
C3 C4 1.387(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(11) . ?
C5 C8 1.478(10) . ?
C6 C7 1.413(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C10 C11 1.450(10) . ?
C11 C12 1.386(10) . ?
C11 C16 1.387(10) . ?
C12 C13 1.395(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.510(10) . ?
C17 C18 1.497(11) . ?
C17 C29 1.510(10) . ?
C18 C23 1.378(10) . ?
C18 C19 1.393(11) . ?
C19 C20 1.390(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.426(11) . ?
C22 C23 1.373(11) . ?
C22 H22 0.9300 . ?
C24 C29 1.362(10) . ?
C24 C25 1.377(10) . ?
C25 C26 1.368(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(12) . ?
C27 C28 1.385(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(10) . ?
C28 H28 0.9300 . ?
C30 C31 1.491(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.301(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.33(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9703 . ?
C35 H35B 0.9702 . ?
C35 H35C 0.9700 . ?
C36 C37 1.446(17) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C9 S1 C8 85.7(4) . . ?
C8 N1 N2 114.0(7) . . ?
C9 N2 N1 110.1(7) . . ?
C10 N3 C9 121.7(6) . . ?
C10 N3 C17 113.9(6) . . ?
C9 N3 C17 124.4(6) . . ?
C21 N4 C30 122.4(9) . . ?
C21 N4 C32 123.1(10) . . ?
C30 N4 C32 114.1(10) . . ?
C26 N5 C34 122.3(10) . . ?
C26 N5 C36 121.2(9) . . ?
C34 N5 C36 116.5(9) . . ?
C1 O1 C2 120.5(9) . . ?
C24 O3 C23 118.9(6) . . ?
O1 C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
O1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 C2 C7 122.4(9) . . ?
C3 C2 O1 117.0(10) . . ?
C7 C2 O1 120.6(10) . . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 C8 121.7(8) . . ?
C6 C5 C8 119.3(8) . . ?
C5 C6 C7 122.6(9) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C6 115.3(9) . . ?
C2 C7 H7 122.4 . . ?
C6 C7 H7 122.4 . . ?
N1 C8 C5 124.8(8) . . ?
N1 C8 S1 113.4(6) . . ?
C5 C8 S1 121.8(6) . . ?
N2 C9 N3 121.8(7) . . ?
N2 C9 S1 116.7(6) . . ?
N3 C9 S1 121.5(6) . . ?
O2 C10 N3 124.2(7) . . ?
O2 C10 C11 129.5(8) . . ?
N3 C10 C11 106.2(7) . . ?
C12 C11 C16 121.4(8) . . ?
C12 C11 C10 129.1(8) . . ?
C16 C11 C10 109.4(7) . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.6(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.8(8) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 118.4(8) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C11 120.1(7) . . ?
C15 C16 C17 128.5(7) . . ?
C11 C16 C17 111.4(6) . . ?
C18 C17 N3 111.7(6) . . ?
C18 C17 C16 112.7(6) . . ?
N3 C17 C16 99.0(6) . . ?
C18 C17 C29 109.4(7) . . ?
N3 C17 C29 112.4(6) . . ?
C16 C17 C29 111.3(6) . . ?
C23 C18 C19 115.8(8) . . ?
C23 C18 C17 123.9(7) . . ?
C19 C18 C17 120.2(8) . . ?
C20 C19 C18 121.8(9) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 121.9(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.0 . . ?
N4 C21 C20 121.5(9) . . ?
N4 C21 C22 122.1(9) . . ?
C20 C21 C22 116.5(9) . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 124.3(8) . . ?
C22 C23 O3 114.8(8) . . ?
C18 C23 O3 120.9(8) . . ?
C29 C24 O3 122.5(7) . . ?
C29 C24 C25 121.9(8) . . ?
O3 C24 C25 115.6(8) . . ?
C26 C25 C24 121.8(9) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 N5 122.5(9) . . ?
C25 C26 C27 117.2(9) . . ?
N5 C26 C27 120.3(10) . . ?
C28 C27 C26 120.0(9) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 122.4(8) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C24 C29 C28 116.6(8) . . ?
C24 C29 C17 123.1(8) . . ?
C28 C29 C17 120.2(8) . . ?
N4 C30 C31 116.3(13) . . ?
N4 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
N4 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N4 91.3(16) . . ?
C33 C32 H32A 113.4 . . ?
N4 C32 H32A 113.4 . . ?
C33 C32 H32B 113.4 . . ?
N4 C32 H32B 113.4 . . ?
H32A C32 H32B 110.7 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N5 124(2) . . ?
C35 C34 H34A 106.5 . . ?
N5 C34 H34A 106.4 . . ?
C35 C34 H34B 106.3 . . ?
N5 C34 H34B 106.4 . . ?
H34A C34 H34B 106.5 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.3 . . ?
C34 C35 H35C 110.5 . . ?
H35A C35 H35C 108.3 . . ?
H35B C35 H35C 108.3 . . ?
C37 C36 N5 112.0(12) . . ?
C37 C36 H36A 109.2 . . ?
N5 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
N5 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C8 N1 N2 C9 0.9(10) . . . . ?
C1 O1 C2 C3 175.2(10) . . . . ?
C1 O1 C2 C7 -2.8(15) . . . . ?
C7 C2 C3 C4 -0.6(17) . . . . ?
O1 C2 C3 C4 -178.5(9) . . . . ?
C2 C3 C4 C5 0.7(16) . . . . ?
C3 C4 C5 C6 -1.0(15) . . . . ?
C3 C4 C5 C8 -179.7(9) . . . . ?
C4 C5 C6 C7 1.1(15) . . . . ?
C8 C5 C6 C7 180.0(8) . . . . ?
C3 C2 C7 C6 0.7(16) . . . . ?
O1 C2 C7 C6 178.6(9) . . . . ?
C5 C6 C7 C2 -1.0(15) . . . . ?
N2 N1 C8 C5 179.8(7) . . . . ?
N2 N1 C8 S1 -1.0(9) . . . . ?
C4 C5 C8 N1 7.0(14) . . . . ?
C6 C5 C8 N1 -171.8(9) . . . . ?
C4 C5 C8 S1 -172.1(7) . . . . ?
C6 C5 C8 S1 9.1(12) . . . . ?
C9 S1 C8 N1 0.7(7) . . . . ?
C9 S1 C8 C5 179.9(7) . . . . ?
N1 N2 C9 N3 -178.6(6) . . . . ?
N1 N2 C9 S1 -0.3(9) . . . . ?
C10 N3 C9 N2 -179.0(8) . . . . ?
C17 N3 C9 N2 3.8(11) . . . . ?
C10 N3 C9 S1 2.7(10) . . . . ?
C17 N3 C9 S1 -174.5(6) . . . . ?
C8 S1 C9 N2 -0.2(7) . . . . ?
C8 S1 C9 N3 178.1(7) . . . . ?
C9 N3 C10 O2 0.3(13) . . . . ?
C17 N3 C10 O2 177.7(8) . . . . ?
C9 N3 C10 C11 -178.0(7) . . . . ?
C17 N3 C10 C11 -0.5(9) . . . . ?
O2 C10 C11 C12 2.5(16) . . . . ?
N3 C10 C11 C12 -179.4(9) . . . . ?
O2 C10 C11 C16 -177.4(9) . . . . ?
N3 C10 C11 C16 0.7(9) . . . . ?
C16 C11 C12 C13 1.1(13) . . . . ?
C10 C11 C12 C13 -178.7(9) . . . . ?
C11 C12 C13 C14 0.2(13) . . . . ?
C12 C13 C14 C15 -2.0(13) . . . . ?
C13 C14 C15 C16 2.5(13) . . . . ?
C14 C15 C16 C11 -1.1(12) . . . . ?
C14 C15 C16 C17 178.8(8) . . . . ?
C12 C11 C16 C15 -0.7(13) . . . . ?
C10 C11 C16 C15 179.2(7) . . . . ?
C12 C11 C16 C17 179.4(8) . . . . ?
C10 C11 C16 C17 -0.7(10) . . . . ?
C10 N3 C17 C18 -118.8(7) . . . . ?
C9 N3 C17 C18 58.6(9) . . . . ?
C10 N3 C17 C16 0.1(8) . . . . ?
C9 N3 C17 C16 177.5(7) . . . . ?
C10 N3 C17 C29 117.7(7) . . . . ?
C9 N3 C17 C29 -64.9(9) . . . . ?
C15 C16 C17 C18 -61.3(10) . . . . ?
C11 C16 C17 C18 118.6(8) . . . . ?
C15 C16 C17 N3 -179.5(7) . . . . ?
C11 C16 C17 N3 0.3(8) . . . . ?
C15 C16 C17 C29 62.1(11) . . . . ?
C11 C16 C17 C29 -118.1(7) . . . . ?
N3 C17 C18 C23 -116.6(8) . . . . ?
C16 C17 C18 C23 132.9(7) . . . . ?
C29 C17 C18 C23 8.4(10) . . . . ?
N3 C17 C18 C19 66.1(9) . . . . ?
C16 C17 C18 C19 -44.4(10) . . . . ?
C29 C17 C18 C19 -168.8(7) . . . . ?
C23 C18 C19 C20 3.2(12) . . . . ?
C17 C18 C19 C20 -179.3(8) . . . . ?
C18 C19 C20 C21 -0.9(15) . . . . ?
C30 N4 C21 C20 2.1(18) . . . . ?
C32 N4 C21 C20 -170.0(11) . . . . ?
C30 N4 C21 C22 -176.0(11) . . . . ?
C32 N4 C21 C22 11.9(17) . . . . ?
C19 C20 C21 N4 179.4(10) . . . . ?
C19 C20 C21 C22 -2.3(14) . . . . ?
N4 C21 C22 C23 -178.7(9) . . . . ?
C20 C21 C22 C23 3.1(13) . . . . ?
C21 C22 C23 C18 -0.8(12) . . . . ?
C21 C22 C23 O3 179.7(7) . . . . ?
C19 C18 C23 C22 -2.4(12) . . . . ?
C17 C18 C23 C22 -179.8(7) . . . . ?
C19 C18 C23 O3 177.1(6) . . . . ?
C17 C18 C23 O3 -0.3(11) . . . . ?
C24 O3 C23 C22 170.1(7) . . . . ?
C24 O3 C23 C18 -9.4(10) . . . . ?
C23 O3 C24 C29 9.8(10) . . . . ?
C23 O3 C24 C25 -170.3(6) . . . . ?
C29 C24 C25 C26 -1.4(12) . . . . ?
O3 C24 C25 C26 178.7(7) . . . . ?
C24 C25 C26 N5 -179.2(8) . . . . ?
C24 C25 C26 C27 0.7(13) . . . . ?
C34 N5 C26 C25 175.6(11) . . . . ?
C36 N5 C26 C25 -6.8(15) . . . . ?
C34 N5 C26 C27 -4.2(16) . . . . ?
C36 N5 C26 C27 173.4(9) . . . . ?
C25 C26 C27 C28 -0.2(13) . . . . ?
N5 C26 C27 C28 179.6(8) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
O3 C24 C29 C28 -178.5(7) . . . . ?
C25 C24 C29 C28 1.5(11) . . . . ?
O3 C24 C29 C17 -0.5(11) . . . . ?
C25 C24 C29 C17 179.6(7) . . . . ?
C27 C28 C29 C24 -1.1(12) . . . . ?
C27 C28 C29 C17 -179.2(7) . . . . ?
C18 C17 C29 C24 -8.1(10) . . . . ?
N3 C17 C29 C24 116.6(8) . . . . ?
C16 C17 C29 C24 -133.4(8) . . . . ?
C18 C17 C29 C28 169.9(7) . . . . ?
N3 C17 C29 C28 -65.4(9) . . . . ?
C16 C17 C29 C28 44.7(10) . . . . ?
C21 N4 C30 C31 76.1(17) . . . . ?
C32 N4 C30 C31 -111.1(15) . . . . ?
C21 N4 C32 C33 -92.0(15) . . . . ?
C30 N4 C32 C33 95.4(14) . . . . ?
C26 N5 C34 C35 85(2) . . . . ?
C36 N5 C34 C35 -93.1(19) . . . . ?
C26 N5 C36 C37 -80.0(13) . . . . ?
C34 N5 C36 C37 97.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.175
_database_code_depnum_ccdc_archive 'CCDC 979341'
#######################################################################
#
#                 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_xb6619_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 N6 O4 S'
_chemical_formula_weight         646.75

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.558(2)
_cell_length_b                   12.296(3)
_cell_length_c                   14.954(4)
_cell_angle_alpha                74.955(5)
_cell_angle_beta                 82.177(5)
_cell_angle_gamma                72.016(5)
_cell_volume                     1611.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    850
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.05

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_T_max  0.9627
_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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9063
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.66
_reflns_number_total             6470
_reflns_number_gt                3076
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         6470
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.84616(11) 0.52393(9) 0.10597(8) 0.0505(4) Uani 1 1 d . . .
N1 N 0.5000(5) 0.9203(4) -0.0904(3) 0.0796(13) Uani 1 1 d . . .
N2 N 0.6311(3) 0.4437(3) 0.1798(3) 0.0529(9) Uani 1 1 d . . .
N3 N 0.7526(3) 0.3650(3) 0.2250(2) 0.0525(9) Uani 1 1 d . . .
N4 N 1.0071(3) 0.3347(3) 0.2266(2) 0.0424(8) Uani 1 1 d . . .
N5 N 0.9086(5) -0.1628(4) 0.2298(3) 0.0737(12) Uani 1 1 d . . .
N6 N 0.6901(5) 0.3592(4) 0.6283(3) 0.0812(14) Uani 1 1 d . . .
O1 O 0.4054(5) 0.9928(3) -0.1393(3) 0.1166(16) Uani 1 1 d . . .
O2 O 0.6163(5) 0.9350(3) -0.0821(3) 0.1134(16) Uani 1 1 d . . .
O3 O 1.1412(3) 0.4503(3) 0.1320(2) 0.0627(9) Uani 1 1 d . . .
O4 O 0.8349(3) 0.0999(3) 0.4252(2) 0.0636(9) Uani 1 1 d . . .
C1 C 0.5764(4) 0.7263(4) 0.0121(3) 0.0531(11) Uani 1 1 d . . .
H1 H 0.6667 0.7393 0.0141 0.064 Uiso 1 1 calc R . .
C2 C 0.4677(5) 0.8108(4) -0.0404(3) 0.0569(12) Uani 1 1 d . . .
C3 C 0.3336(5) 0.7951(4) -0.0471(3) 0.0651(13) Uani 1 1 d . . .
H3 H 0.2624 0.8527 -0.0835 0.078 Uiso 1 1 calc R . .
C4 C 0.3089(5) 0.6907(4) 0.0024(4) 0.0670(14) Uani 1 1 d . . .
H4 H 0.2192 0.6778 -0.0012 0.080 Uiso 1 1 calc R . .
C5 C 0.4129(4) 0.6048(4) 0.0573(3) 0.0551(11) Uani 1 1 d . . .
H5 H 0.3920 0.5360 0.0909 0.066 Uiso 1 1 calc R . .
C6 C 0.5490(4) 0.6208(4) 0.0622(3) 0.0484(11) Uani 1 1 d . . .
C7 C 0.6622(4) 0.5297(3) 0.1173(3) 0.0429(10) Uani 1 1 d . . .
C8 C 0.8711(4) 0.3974(3) 0.1921(3) 0.0416(10) Uani 1 1 d . . .
C9 C 1.1364(4) 0.3653(4) 0.1938(3) 0.0442(10) Uani 1 1 d . . .
C10 C 1.2532(4) 0.2788(3) 0.2497(3) 0.0434(10) Uani 1 1 d . . .
C11 C 1.4014(4) 0.2710(4) 0.2422(3) 0.0532(11) Uani 1 1 d . . .
H11 H 1.4404 0.3242 0.1977 0.064 Uiso 1 1 calc R . .
C12 C 1.4897(5) 0.1786(4) 0.3054(4) 0.0681(14) Uani 1 1 d . . .
H12 H 1.5899 0.1707 0.3043 0.082 Uiso 1 1 calc R . .
C13 C 1.4309(5) 0.1008(4) 0.3680(3) 0.0655(13) Uani 1 1 d . . .
H13 H 1.4931 0.0387 0.4073 0.079 Uiso 1 1 calc R . .
C14 C 1.2831(5) 0.1097(4) 0.3759(3) 0.0564(12) Uani 1 1 d . . .
H14 H 1.2450 0.0557 0.4201 0.068 Uiso 1 1 calc R . .
C15 C 1.1936(4) 0.2009(3) 0.3161(3) 0.0420(10) Uani 1 1 d . . .
C16 C 1.0287(4) 0.2284(3) 0.3078(3) 0.0399(9) Uani 1 1 d . . .
C17 C 0.9903(4) 0.1292(3) 0.2854(3) 0.0412(10) Uani 1 1 d . . .
C18 C 1.0498(5) 0.0884(4) 0.2068(3) 0.0560(12) Uani 1 1 d . . .
H18 H 1.1115 0.1263 0.1657 0.067 Uiso 1 1 calc R . .
C19 C 1.0226(5) -0.0048(4) 0.1867(3) 0.0625(13) Uani 1 1 d . . .
H19 H 1.0638 -0.0274 0.1320 0.075 Uiso 1 1 calc R . .
C20 C 0.9338(5) -0.0670(4) 0.2469(3) 0.0549(12) Uani 1 1 d . . .
C21 C 0.8734(5) -0.0277(4) 0.3283(3) 0.0594(13) Uani 1 1 d . . .
H21 H 0.8142 -0.0667 0.3707 0.071 Uiso 1 1 calc R . .
C22 C 0.9018(4) 0.0685(4) 0.3451(3) 0.0510(11) Uani 1 1 d . . .
C23 C 0.8513(4) 0.1975(3) 0.4456(3) 0.0470(10) Uani 1 1 d . . .
C24 C 0.7689(5) 0.2269(4) 0.5257(3) 0.0615(13) Uani 1 1 d . . .
H24 H 0.7123 0.1796 0.5608 0.074 Uiso 1 1 calc R . .
C25 C 0.7712(5) 0.3263(4) 0.5530(3) 0.0575(12) Uani 1 1 d . . .
C26 C 0.8598(5) 0.3944(4) 0.4959(3) 0.0614(13) Uani 1 1 d . . .
H26 H 0.8617 0.4633 0.5098 0.074 Uiso 1 1 calc R . .
C27 C 0.9410(5) 0.3601(4) 0.4217(3) 0.0573(12) Uani 1 1 d . . .
H27 H 1.0009 0.4051 0.3873 0.069 Uiso 1 1 calc R . .
C28 C 0.9397(4) 0.2617(3) 0.3945(3) 0.0437(10) Uani 1 1 d . . .
C29 C 0.9863(6) -0.2167(5) 0.1544(4) 0.0864(18) Uani 1 1 d . . .
H29A H 0.9940 -0.2999 0.1718 0.104 Uiso 1 1 calc R . .
H29B H 1.0854 -0.2087 0.1451 0.104 Uiso 1 1 calc R . .
C30 C 0.9104(7) -0.1623(5) 0.0643(4) 0.101(2) Uani 1 1 d . . .
H30A H 0.8107 -0.1666 0.0737 0.151 Uiso 1 1 calc R . .
H30B H 0.9620 -0.2043 0.0181 0.151 Uiso 1 1 calc R . .
H30C H 0.9105 -0.0816 0.0437 0.151 Uiso 1 1 calc R . .
C31 C 0.7884(7) -0.2108(5) 0.2822(5) 0.099(2) Uani 1 1 d . . .
H31A H 0.7138 -0.1494 0.3058 0.118 Uiso 1 1 calc R . .
H31B H 0.7425 -0.2368 0.2408 0.118 Uiso 1 1 calc R . .
C32 C 0.8434(9) -0.3066(6) 0.3574(6) 0.172(4) Uani 1 1 d . . .
H32A H 0.8874 -0.3766 0.3347 0.259 Uiso 1 1 calc R . .
H32B H 0.7638 -0.3177 0.4020 0.259 Uiso 1 1 calc R . .
H32C H 0.9160 -0.2901 0.3861 0.259 Uiso 1 1 calc R . .
C33 C 0.5669(8) 0.3001(6) 0.6782(5) 0.115(2) Uani 1 1 d . . .
H33A H 0.4870 0.3561 0.7041 0.138 Uiso 1 1 calc R . .
H33B H 0.5275 0.2729 0.6344 0.138 Uiso 1 1 calc R . .
C34 C 0.6310(9) 0.2078(7) 0.7468(5) 0.145(3) Uani 1 1 d . . .
H34A H 0.6749 0.1395 0.7219 0.218 Uiso 1 1 calc R . .
H34B H 0.5576 0.1923 0.7950 0.218 Uiso 1 1 calc R . .
H34C H 0.7056 0.2265 0.7719 0.218 Uiso 1 1 calc R . .
C35 C 0.6721(6) 0.4731(5) 0.6470(4) 0.0818(16) Uani 1 1 d . . .
H35A H 0.7671 0.4888 0.6374 0.098 Uiso 1 1 calc R . .
H35B H 0.6390 0.4703 0.7116 0.098 Uiso 1 1 calc R . .
C36 C 0.5653(8) 0.5714(5) 0.5878(4) 0.112(2) Uani 1 1 d . . .
H36A H 0.6042 0.5823 0.5245 0.168 Uiso 1 1 calc R . .
H36B H 0.5491 0.6422 0.6085 0.168 Uiso 1 1 calc R . .
H36C H 0.4736 0.5530 0.5922 0.168 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0408(6) 0.0514(7) 0.0529(7) 0.0059(5) -0.0073(5) -0.0172(5)
N1 0.070(3) 0.059(3) 0.080(3) 0.010(2) -0.004(3) 0.001(3)
N2 0.0376(19) 0.054(2) 0.065(2) -0.0059(19) -0.0055(17) -0.0157(17)
N3 0.0379(19) 0.051(2) 0.061(2) 0.0004(18) -0.0032(17) -0.0122(16)
N4 0.0317(17) 0.0406(18) 0.051(2) -0.0006(16) -0.0051(14) -0.0124(14)
N5 0.085(3) 0.063(3) 0.087(3) -0.030(2) 0.009(2) -0.038(2)
N6 0.097(3) 0.077(3) 0.071(3) -0.028(2) 0.034(3) -0.034(3)
O1 0.102(3) 0.076(3) 0.132(4) 0.023(3) -0.034(3) 0.004(2)
O2 0.073(3) 0.083(3) 0.156(4) 0.031(3) -0.018(3) -0.025(2)
O3 0.0465(17) 0.065(2) 0.067(2) 0.0125(17) -0.0050(15) -0.0241(15)
O4 0.085(2) 0.0590(19) 0.054(2) -0.0167(16) 0.0271(17) -0.0408(17)
C1 0.042(2) 0.056(3) 0.053(3) -0.008(2) -0.005(2) -0.006(2)
C2 0.053(3) 0.054(3) 0.049(3) -0.004(2) -0.002(2) 0.000(2)
C3 0.049(3) 0.068(3) 0.065(3) -0.016(3) -0.015(2) 0.008(2)
C4 0.043(3) 0.071(3) 0.087(4) -0.027(3) -0.014(2) -0.004(2)
C5 0.044(3) 0.060(3) 0.060(3) -0.018(2) -0.004(2) -0.011(2)
C6 0.039(2) 0.053(3) 0.052(3) -0.015(2) -0.0062(19) -0.007(2)
C7 0.038(2) 0.046(2) 0.044(2) -0.007(2) -0.0023(18) -0.0134(19)
C8 0.036(2) 0.043(2) 0.043(2) -0.0035(19) -0.0005(17) -0.0137(18)
C9 0.041(2) 0.051(3) 0.041(2) -0.007(2) 0.0058(18) -0.020(2)
C10 0.036(2) 0.043(2) 0.052(3) -0.012(2) -0.0053(18) -0.0108(18)
C11 0.042(2) 0.059(3) 0.059(3) -0.012(2) 0.000(2) -0.015(2)
C12 0.043(3) 0.072(3) 0.091(4) -0.021(3) -0.014(3) -0.011(2)
C13 0.052(3) 0.071(3) 0.060(3) 0.002(3) -0.016(2) -0.008(2)
C14 0.054(3) 0.050(3) 0.056(3) -0.002(2) -0.009(2) -0.008(2)
C15 0.043(2) 0.045(2) 0.037(2) -0.0049(19) -0.0011(18) -0.0166(19)
C16 0.039(2) 0.044(2) 0.032(2) 0.0006(18) 0.0009(16) -0.0142(18)
C17 0.044(2) 0.040(2) 0.037(2) -0.0033(19) -0.0006(18) -0.0134(18)
C18 0.051(3) 0.057(3) 0.066(3) -0.018(2) 0.006(2) -0.025(2)
C19 0.057(3) 0.064(3) 0.070(3) -0.025(3) 0.006(2) -0.018(2)
C20 0.056(3) 0.047(3) 0.066(3) -0.012(2) -0.005(2) -0.020(2)
C21 0.050(3) 0.047(3) 0.084(4) -0.010(3) 0.002(2) -0.024(2)
C22 0.045(2) 0.047(3) 0.057(3) -0.006(2) 0.001(2) -0.014(2)
C23 0.049(2) 0.040(2) 0.049(3) -0.006(2) 0.002(2) -0.015(2)
C24 0.066(3) 0.051(3) 0.062(3) -0.007(2) 0.015(2) -0.021(2)
C25 0.061(3) 0.057(3) 0.051(3) -0.013(2) 0.010(2) -0.017(2)
C26 0.076(3) 0.055(3) 0.055(3) -0.016(2) 0.006(2) -0.022(2)
C27 0.061(3) 0.055(3) 0.060(3) -0.013(2) 0.012(2) -0.029(2)
C28 0.045(2) 0.039(2) 0.045(2) -0.0056(19) 0.0016(18) -0.0143(18)
C29 0.077(4) 0.071(4) 0.124(5) -0.047(4) -0.009(4) -0.018(3)
C30 0.101(5) 0.111(5) 0.103(5) -0.041(4) -0.017(4) -0.031(4)
C31 0.100(5) 0.068(4) 0.139(6) -0.016(4) -0.037(4) -0.034(3)
C32 0.183(8) 0.115(6) 0.165(8) 0.065(6) -0.053(6) -0.028(6)
C33 0.123(6) 0.117(6) 0.085(5) -0.034(4) -0.007(4) 0.003(5)
C34 0.160(8) 0.143(7) 0.100(6) -0.005(5) -0.039(5) -0.003(6)
C35 0.105(4) 0.083(4) 0.058(3) -0.027(3) 0.015(3) -0.029(3)
C36 0.150(6) 0.082(4) 0.078(4) -0.022(4) -0.005(4) 0.005(4)

_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 C8 1.718(4) . ?
S1 C7 1.725(4) . ?
N1 O2 1.207(5) . ?
N1 O1 1.221(5) . ?
N1 C2 1.463(6) . ?
N2 C7 1.299(5) . ?
N2 N3 1.386(4) . ?
N3 C8 1.306(5) . ?
N4 C8 1.381(5) . ?
N4 C9 1.391(4) . ?
N4 C16 1.518(4) . ?
N5 C20 1.364(5) . ?
N5 C29 1.455(6) . ?
N5 C31 1.489(7) . ?
N6 C25 1.356(5) . ?
N6 C35 1.453(6) . ?
N6 C33 1.574(8) . ?
O3 C9 1.211(4) . ?
O4 C22 1.367(5) . ?
O4 C23 1.370(5) . ?
C1 C2 1.381(6) . ?
C1 C6 1.402(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.455(5) . ?
C9 C10 1.461(5) . ?
C10 C11 1.381(5) . ?
C10 C15 1.385(5) . ?
C11 C12 1.401(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.522(5) . ?
C16 C17 1.501(5) . ?
C16 C28 1.527(5) . ?
C17 C18 1.380(5) . ?
C17 C22 1.382(5) . ?
C18 C19 1.362(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.411(6) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9300 . ?
C23 C28 1.357(5) . ?
C23 C24 1.407(6) . ?
C24 C25 1.392(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.420(6) . ?
C26 C27 1.347(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C29 C30 1.513(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.420(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.361(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.488(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C8 S1 C7 86.30(18) . . ?
O2 N1 O1 123.4(5) . . ?
O2 N1 C2 119.7(4) . . ?
O1 N1 C2 116.9(5) . . ?
C7 N2 N3 113.6(3) . . ?
C8 N3 N2 110.1(3) . . ?
C8 N4 C9 123.9(3) . . ?
C8 N4 C16 122.9(3) . . ?
C9 N4 C16 113.2(3) . . ?
C20 N5 C29 122.6(4) . . ?
C20 N5 C31 121.1(4) . . ?
C29 N5 C31 116.1(4) . . ?
C25 N6 C35 122.0(4) . . ?
C25 N6 C33 120.7(4) . . ?
C35 N6 C33 113.7(4) . . ?
C22 O4 C23 119.2(3) . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C3 C2 C1 122.7(4) . . ?
C3 C2 N1 120.0(4) . . ?
C1 C2 N1 117.4(4) . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 122.1(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 120.9(4) . . ?
C1 C6 C7 120.4(4) . . ?
N2 C7 C6 121.6(4) . . ?
N2 C7 S1 114.0(3) . . ?
C6 C7 S1 124.4(3) . . ?
N3 C8 N4 121.6(3) . . ?
N3 C8 S1 116.0(3) . . ?
N4 C8 S1 122.3(3) . . ?
O3 C9 N4 123.3(4) . . ?
O3 C9 C10 130.2(4) . . ?
N4 C9 C10 106.5(3) . . ?
C11 C10 C15 122.4(4) . . ?
C11 C10 C9 128.1(4) . . ?
C15 C10 C9 109.4(3) . . ?
C10 C11 C12 116.2(4) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 122.8(4) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 C16 128.3(3) . . ?
C10 C15 C16 111.5(3) . . ?
C17 C16 N4 111.6(3) . . ?
C17 C16 C15 111.9(3) . . ?
N4 C16 C15 99.3(3) . . ?
C17 C16 C28 110.9(3) . . ?
N4 C16 C28 110.7(3) . . ?
C15 C16 C28 111.9(3) . . ?
C18 C17 C22 116.1(4) . . ?
C18 C17 C16 121.7(3) . . ?
C22 C17 C16 122.0(4) . . ?
C19 C18 C17 123.1(4) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
N5 C20 C19 122.3(4) . . ?
N5 C20 C21 121.0(4) . . ?
C19 C20 C21 116.7(4) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O4 C22 C21 115.0(4) . . ?
O4 C22 C17 122.3(4) . . ?
C21 C22 C17 122.7(4) . . ?
C28 C23 O4 124.0(4) . . ?
C28 C23 C24 121.5(4) . . ?
O4 C23 C24 114.4(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N6 C25 C24 122.3(4) . . ?
N6 C25 C26 121.2(4) . . ?
C24 C25 C26 116.5(4) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 123.1(4) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C23 C28 C27 117.5(4) . . ?
C23 C28 C16 120.9(4) . . ?
C27 C28 C16 121.6(4) . . ?
N5 C29 C30 112.8(5) . . ?
N5 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N5 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N5 111.1(6) . . ?
C32 C31 H31A 109.4 . . ?
N5 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
N5 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N6 107.1(6) . . ?
C34 C33 H33A 110.3 . . ?
N6 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
N6 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 113.5(5) . . ?
N6 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N6 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C7 N2 N3 C8 -0.4(5) . . . . ?
C6 C1 C2 C3 -1.2(7) . . . . ?
C6 C1 C2 N1 179.0(4) . . . . ?
O2 N1 C2 C3 177.8(5) . . . . ?
O1 N1 C2 C3 -2.4(7) . . . . ?
O2 N1 C2 C1 -2.4(7) . . . . ?
O1 N1 C2 C1 177.4(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
N1 C2 C3 C4 -179.3(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C7 -178.0(4) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C2 C1 C6 C7 179.3(4) . . . . ?
N3 N2 C7 C6 179.7(3) . . . . ?
N3 N2 C7 S1 0.2(5) . . . . ?
C5 C6 C7 N2 -16.4(6) . . . . ?
C1 C6 C7 N2 164.5(4) . . . . ?
C5 C6 C7 S1 163.0(3) . . . . ?
C1 C6 C7 S1 -16.1(6) . . . . ?
C8 S1 C7 N2 0.0(3) . . . . ?
C8 S1 C7 C6 -179.4(4) . . . . ?
N2 N3 C8 N4 178.9(3) . . . . ?
N2 N3 C8 S1 0.4(4) . . . . ?
C9 N4 C8 N3 179.8(4) . . . . ?
C16 N4 C8 N3 -3.4(6) . . . . ?
C9 N4 C8 S1 -1.8(5) . . . . ?
C16 N4 C8 S1 175.0(3) . . . . ?
C7 S1 C8 N3 -0.3(3) . . . . ?
C7 S1 C8 N4 -178.7(3) . . . . ?
C8 N4 C9 O3 0.2(6) . . . . ?
C16 N4 C9 O3 -176.9(4) . . . . ?
C8 N4 C9 C10 178.7(3) . . . . ?
C16 N4 C9 C10 1.6(4) . . . . ?
O3 C9 C10 C11 -2.9(8) . . . . ?
N4 C9 C10 C11 178.7(4) . . . . ?
O3 C9 C10 C15 176.5(4) . . . . ?
N4 C9 C10 C15 -1.9(5) . . . . ?
C15 C10 C11 C12 0.6(6) . . . . ?
C9 C10 C11 C12 179.9(4) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C11 C12 C13 C14 -2.5(8) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C10 1.2(6) . . . . ?
C13 C14 C15 C16 177.7(4) . . . . ?
C11 C10 C15 C14 -2.0(6) . . . . ?
C9 C10 C15 C14 178.6(4) . . . . ?
C11 C10 C15 C16 -179.1(4) . . . . ?
C9 C10 C15 C16 1.5(5) . . . . ?
C8 N4 C16 C17 64.0(4) . . . . ?
C9 N4 C16 C17 -118.9(3) . . . . ?
C8 N4 C16 C15 -177.9(3) . . . . ?
C9 N4 C16 C15 -0.7(4) . . . . ?
C8 N4 C16 C28 -60.1(5) . . . . ?
C9 N4 C16 C28 117.0(4) . . . . ?
C14 C15 C16 C17 -59.3(5) . . . . ?
C10 C15 C16 C17 117.5(4) . . . . ?
C14 C15 C16 N4 -177.3(4) . . . . ?
C10 C15 C16 N4 -0.5(4) . . . . ?
C14 C15 C16 C28 65.9(5) . . . . ?
C10 C15 C16 C28 -117.4(4) . . . . ?
N4 C16 C17 C18 52.0(5) . . . . ?
C15 C16 C17 C18 -58.3(5) . . . . ?
C28 C16 C17 C18 176.0(4) . . . . ?
N4 C16 C17 C22 -132.5(4) . . . . ?
C15 C16 C17 C22 117.1(4) . . . . ?
C28 C16 C17 C22 -8.6(5) . . . . ?
C22 C17 C18 C19 1.2(6) . . . . ?
C16 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 -1.6(7) . . . . ?
C29 N5 C20 C19 8.0(7) . . . . ?
C31 N5 C20 C19 -165.9(5) . . . . ?
C29 N5 C20 C21 -170.4(4) . . . . ?
C31 N5 C20 C21 15.7(7) . . . . ?
C18 C19 C20 N5 -177.9(4) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
N5 C20 C21 C22 179.1(4) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C23 O4 C22 C21 -177.1(4) . . . . ?
C23 O4 C22 C17 2.5(6) . . . . ?
C20 C21 C22 O4 178.7(4) . . . . ?
C20 C21 C22 C17 -0.8(7) . . . . ?
C18 C17 C22 O4 -179.5(4) . . . . ?
C16 C17 C22 O4 4.8(6) . . . . ?
C18 C17 C22 C21 0.0(6) . . . . ?
C16 C17 C22 C21 -175.7(4) . . . . ?
C22 O4 C23 C28 -5.2(6) . . . . ?
C22 O4 C23 C24 175.3(4) . . . . ?
C28 C23 C24 C25 2.6(7) . . . . ?
O4 C23 C24 C25 -177.9(4) . . . . ?
C35 N6 C25 C24 -168.8(5) . . . . ?
C33 N6 C25 C24 -11.3(7) . . . . ?
C35 N6 C25 C26 9.1(8) . . . . ?
C33 N6 C25 C26 166.5(5) . . . . ?
C23 C24 C25 N6 178.1(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
N6 C25 C26 C27 179.4(5) . . . . ?
C24 C25 C26 C27 -2.7(7) . . . . ?
C25 C26 C27 C28 2.6(7) . . . . ?
O4 C23 C28 C27 177.8(4) . . . . ?
C24 C23 C28 C27 -2.7(6) . . . . ?
O4 C23 C28 C16 0.4(6) . . . . ?
C24 C23 C28 C16 179.9(4) . . . . ?
C26 C27 C28 C23 0.2(7) . . . . ?
C26 C27 C28 C16 177.5(4) . . . . ?
C17 C16 C28 C23 6.1(5) . . . . ?
N4 C16 C28 C23 130.6(4) . . . . ?
C15 C16 C28 C23 -119.6(4) . . . . ?
C17 C16 C28 C27 -171.2(4) . . . . ?
N4 C16 C28 C27 -46.7(5) . . . . ?
C15 C16 C28 C27 63.1(5) . . . . ?
C20 N5 C29 C30 -88.4(6) . . . . ?
C31 N5 C29 C30 85.8(6) . . . . ?
C20 N5 C31 C32 -97.0(7) . . . . ?
C29 N5 C31 C32 88.7(7) . . . . ?
C25 N6 C33 C34 92.0(7) . . . . ?
C35 N6 C33 C34 -108.8(6) . . . . ?
C25 N6 C35 C36 76.7(7) . . . . ?
C33 N6 C35 C36 -82.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        26.66
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 979339'