# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
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data_cd21338
#TrackingRef '17145_web_deposit_cif_file_0_LiDing_1358948228.cd21338.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H34 N2 O S'
_chemical_formula_weight         698.84

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                   7.8822(6)
_cell_length_b                   46.059(3)
_cell_length_c                   9.9726(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.567(2)
_cell_angle_gamma                90.00
_cell_volume                     3609.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3774
_cell_measurement_theta_min      4.463
_cell_measurement_theta_max      43.039

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.19476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21902
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7095
_reflns_number_gt                4975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0601P)^2^+1.5982P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7095
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.40536(10) 0.055978(15) 0.56334(9) 0.0622(2) Uani 1 1 d . . .
N1 N 1.5279(3) 0.07569(5) 1.1538(2) 0.0576(6) Uani 1 1 d . . .
N2 N -0.0687(3) 0.25988(5) 0.3544(3) 0.0588(7) Uani 1 1 d . . .
O1 O 0.7069(3) 0.13615(5) 0.6235(3) 0.0881(8) Uani 1 1 d . . .
C1 C 0.5963(3) 0.06055(6) 0.6604(3) 0.0500(7) Uani 1 1 d . . .
C2 C 0.6672(4) 0.03555(6) 0.7233(3) 0.0612(8) Uani 1 1 d . . .
H2 H 0.6121 0.0178 0.7112 0.073 Uiso 1 1 calc R . .
C3 C 0.8177(4) 0.03724(6) 0.8028(3) 0.0609(8) Uani 1 1 d . . .
H3 H 0.8611 0.0206 0.8458 0.073 Uiso 1 1 calc R . .
C4 C 0.9071(3) 0.06346(6) 0.8207(3) 0.0498(7) Uani 1 1 d . . .
C5 C 0.8372(3) 0.08768(6) 0.7567(3) 0.0507(7) Uani 1 1 d . . .
H5 H 0.8949 0.1052 0.7669 0.061 Uiso 1 1 calc R . .
C6 C 0.6835(3) 0.08694(6) 0.6772(3) 0.0470(6) Uani 1 1 d . . .
C7 C 0.6174(4) 0.11467(6) 0.6183(3) 0.0526(7) Uani 1 1 d . . .
C8 C 0.4418(3) 0.11611(6) 0.5550(3) 0.0467(6) Uani 1 1 d . . .
C9 C 0.3420(3) 0.09148(6) 0.5256(3) 0.0507(7) Uani 1 1 d . . .
C10 C 0.1776(4) 0.09492(6) 0.4622(3) 0.0622(8) Uani 1 1 d . . .
H10 H 0.1119 0.0786 0.4394 0.075 Uiso 1 1 calc R . .
C11 C 0.1135(4) 0.12189(6) 0.4339(3) 0.0606(8) Uani 1 1 d . . .
H11 H 0.0035 0.1236 0.3934 0.073 Uiso 1 1 calc R . .
C12 C 0.2083(3) 0.14720(6) 0.4641(3) 0.0489(6) Uani 1 1 d . . .
C13 C 0.3721(3) 0.14337(6) 0.5240(3) 0.0476(6) Uani 1 1 d . . .
H13 H 0.4383 0.1597 0.5444 0.057 Uiso 1 1 calc R . .
C14 C 1.0702(3) 0.06550(6) 0.9062(3) 0.0498(7) Uani 1 1 d . . .
C15 C 1.2000(4) 0.08336(6) 0.8699(3) 0.0518(7) Uani 1 1 d . . .
H15 H 1.1851 0.0938 0.7900 0.062 Uiso 1 1 calc R . .
C16 C 1.3509(4) 0.08609(6) 0.9486(3) 0.0515(7) Uani 1 1 d . . .
H16 H 1.4368 0.0978 0.9196 0.062 Uiso 1 1 calc R . .
C17 C 1.3762(3) 0.07177(6) 1.0694(3) 0.0515(7) Uani 1 1 d . . .
C18 C 1.2469(4) 0.05356(6) 1.1092(3) 0.0587(8) Uani 1 1 d . . .
H18 H 1.2618 0.0435 1.1901 0.070 Uiso 1 1 calc R . .
C19 C 1.0976(4) 0.05057(6) 1.0283(3) 0.0589(8) Uani 1 1 d . . .
H19 H 1.0130 0.0383 1.0556 0.071 Uiso 1 1 calc R . .
C20 C 1.6117(4) 0.10315(6) 1.1513(3) 0.0508(7) Uani 1 1 d . . .
C21 C 1.5355(4) 0.12783(7) 1.1956(3) 0.0692(9) Uani 1 1 d . . .
H21 H 1.4281 0.1267 1.2277 0.083 Uiso 1 1 calc R . .
C22 C 1.6172(5) 0.15414(7) 1.1927(4) 0.0849(12) Uani 1 1 d . . .
H22 H 1.5658 0.1707 1.2240 0.102 Uiso 1 1 calc R . .
C23 C 1.7724(6) 0.15594(8) 1.1442(4) 0.0855(12) Uani 1 1 d . . .
H23 H 1.8264 0.1738 1.1405 0.103 Uiso 1 1 calc R . .
C24 C 1.8503(5) 0.13157(9) 1.1007(4) 0.0884(11) Uani 1 1 d . . .
H24 H 1.9576 0.1328 1.0683 0.106 Uiso 1 1 calc R . .
C25 C 1.7703(4) 0.10567(7) 1.1050(3) 0.0707(9) Uani 1 1 d . . .
H25 H 1.8242 0.0891 1.0758 0.085 Uiso 1 1 calc R . .
C26 C 1.6243(3) 0.05166(6) 1.2060(3) 0.0541(7) Uani 1 1 d . . .
C27 C 1.7302(4) 0.05530(7) 1.3226(3) 0.0692(9) Uani 1 1 d . . .
H27 H 1.7357 0.0732 1.3662 0.083 Uiso 1 1 calc R . .
C28 C 1.8273(5) 0.03233(9) 1.3738(4) 0.0827(11) Uani 1 1 d . . .
H28 H 1.8978 0.0348 1.4523 0.099 Uiso 1 1 calc R . .
C29 C 1.8207(4) 0.00606(8) 1.3101(4) 0.0842(12) Uani 1 1 d . . .
H29 H 1.8864 -0.0093 1.3452 0.101 Uiso 1 1 calc R . .
C30 C 1.7173(4) 0.00250(7) 1.1946(4) 0.0762(10) Uani 1 1 d . . .
H30 H 1.7128 -0.0154 1.1511 0.091 Uiso 1 1 calc R . .
C31 C 1.6205(4) 0.02510(6) 1.1426(3) 0.0616(8) Uani 1 1 d . . .
H31 H 1.5513 0.0225 1.0636 0.074 Uiso 1 1 calc R . .
C32 C 0.1358(3) 0.17614(6) 0.4350(3) 0.0456(6) Uani 1 1 d . . .
C33 C -0.0363(3) 0.18196(6) 0.4444(3) 0.0519(7) Uani 1 1 d . . .
H33 H -0.1078 0.1670 0.4676 0.062 Uiso 1 1 calc R . .
C34 C -0.1031(3) 0.20925(6) 0.4202(3) 0.0531(7) Uani 1 1 d . . .
H34 H -0.2180 0.2126 0.4294 0.064 Uiso 1 1 calc R . .
C35 C -0.0011(3) 0.23187(6) 0.3823(3) 0.0487(7) Uani 1 1 d . . .
C36 C 0.1705(3) 0.22644(6) 0.3721(3) 0.0513(7) Uani 1 1 d . . .
H36 H 0.2413 0.2413 0.3468 0.062 Uiso 1 1 calc R . .
C37 C 0.2364(4) 0.19927(6) 0.3994(3) 0.0513(7) Uani 1 1 d . . .
H37 H 0.3523 0.1962 0.3938 0.062 Uiso 1 1 calc R . .
C38 C -0.2363(3) 0.26353(6) 0.2937(3) 0.0507(7) Uani 1 1 d . . .
C39 C -0.3004(4) 0.24524(7) 0.1919(3) 0.0609(8) Uani 1 1 d . . .
H39 H -0.2337 0.2303 0.1621 0.073 Uiso 1 1 calc R . .
C40 C -0.4632(4) 0.24934(8) 0.1351(3) 0.0701(9) Uani 1 1 d . . .
H40 H -0.5073 0.2369 0.0677 0.084 Uiso 1 1 calc R . .
C41 C -0.5615(4) 0.27172(8) 0.1769(4) 0.0740(10) Uani 1 1 d . . .
H41 H -0.6719 0.2743 0.1386 0.089 Uiso 1 1 calc R . .
C42 C -0.4969(4) 0.29001(8) 0.2740(4) 0.0732(9) Uani 1 1 d . . .
H42 H -0.5627 0.3054 0.3006 0.088 Uiso 1 1 calc R . .
C43 C -0.3361(4) 0.28618(7) 0.3335(3) 0.0652(8) Uani 1 1 d . . .
H43 H -0.2938 0.2988 0.4009 0.078 Uiso 1 1 calc R . .
C44 C 0.0293(3) 0.28517(6) 0.3877(3) 0.0504(7) Uani 1 1 d . . .
C45 C 0.0324(4) 0.30785(6) 0.2973(3) 0.0614(8) Uani 1 1 d . . .
H45 H -0.0269 0.3061 0.2132 0.074 Uiso 1 1 calc R . .
C46 C 0.1217(4) 0.33300(7) 0.3293(3) 0.0647(8) Uani 1 1 d . . .
H46 H 0.1211 0.3482 0.2680 0.078 Uiso 1 1 calc R . .
C47 C 0.2110(4) 0.33529(7) 0.4517(4) 0.0666(8) Uani 1 1 d . . .
H47 H 0.2735 0.3520 0.4734 0.080 Uiso 1 1 calc R . .
C48 C 0.2089(4) 0.31289(7) 0.5433(3) 0.0663(9) Uani 1 1 d . . .
H48 H 0.2696 0.3146 0.6268 0.080 Uiso 1 1 calc R . .
C49 C 0.1176(4) 0.28804(6) 0.5119(3) 0.0547(7) Uani 1 1 d . . .
H49 H 0.1154 0.2731 0.5746 0.066 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 0.0533(4) 0.0408(4) 0.0896(6) 0.0030(4) -0.0115(4) -0.0017(3)
N1 0.0535(14) 0.0426(13) 0.0738(16) 0.0049(11) -0.0123(12) 0.0040(11)
N2 0.0505(14) 0.0460(13) 0.0751(16) 0.0002(11) -0.0241(12) 0.0044(10)
O1 0.0607(14) 0.0557(13) 0.141(2) 0.0324(14) -0.0333(14) -0.0139(11)
C1 0.0453(15) 0.0458(15) 0.0590(17) 0.0052(13) 0.0043(13) 0.0043(12)
C2 0.0494(17) 0.0459(16) 0.087(2) 0.0083(15) -0.0042(16) 0.0005(13)
C3 0.0556(18) 0.0437(16) 0.082(2) 0.0134(14) -0.0010(16) 0.0105(13)
C4 0.0450(15) 0.0465(15) 0.0577(17) 0.0030(12) 0.0026(13) 0.0073(12)
C5 0.0461(16) 0.0437(15) 0.0611(17) 0.0024(12) -0.0022(13) 0.0014(12)
C6 0.0416(14) 0.0438(15) 0.0556(16) 0.0055(12) 0.0026(12) 0.0039(11)
C7 0.0482(16) 0.0440(16) 0.0640(18) 0.0076(13) -0.0054(14) -0.0011(13)
C8 0.0445(15) 0.0470(15) 0.0481(15) 0.0022(12) 0.0007(12) 0.0005(12)
C9 0.0482(16) 0.0446(15) 0.0583(17) 0.0035(12) -0.0018(13) 0.0025(12)
C10 0.0557(18) 0.0458(17) 0.082(2) -0.0042(15) -0.0164(16) -0.0051(13)
C11 0.0502(17) 0.0571(18) 0.0710(19) -0.0025(15) -0.0174(15) 0.0040(14)
C12 0.0508(16) 0.0462(15) 0.0488(15) -0.0006(12) -0.0028(13) 0.0020(12)
C13 0.0479(15) 0.0434(15) 0.0496(15) 0.0034(12) -0.0072(12) -0.0008(12)
C14 0.0447(15) 0.0406(14) 0.0634(18) 0.0032(12) 0.0004(13) 0.0114(12)
C15 0.0558(17) 0.0460(15) 0.0534(16) 0.0045(12) 0.0023(14) 0.0074(13)
C16 0.0495(16) 0.0446(15) 0.0601(17) 0.0023(13) 0.0027(14) -0.0001(12)
C17 0.0469(16) 0.0408(15) 0.0649(18) 0.0005(13) -0.0069(14) 0.0085(12)
C18 0.0531(17) 0.0569(18) 0.0643(18) 0.0161(14) -0.0064(14) 0.0077(14)
C19 0.0444(16) 0.0556(17) 0.076(2) 0.0167(15) 0.0029(15) 0.0050(13)
C20 0.0526(17) 0.0465(16) 0.0516(16) -0.0005(12) -0.0069(13) 0.0063(12)
C21 0.0603(19) 0.063(2) 0.083(2) -0.0127(17) -0.0044(17) 0.0158(16)
C22 0.082(3) 0.049(2) 0.117(3) -0.0259(19) -0.027(2) 0.0132(18)
C23 0.101(3) 0.060(2) 0.090(3) 0.0131(19) -0.026(2) -0.016(2)
C24 0.086(3) 0.097(3) 0.084(3) 0.007(2) 0.018(2) -0.024(2)
C25 0.076(2) 0.061(2) 0.077(2) -0.0041(16) 0.0210(18) 0.0056(17)
C26 0.0453(15) 0.0520(17) 0.0641(18) 0.0106(14) -0.0013(13) 0.0050(13)
C27 0.069(2) 0.069(2) 0.067(2) 0.0099(16) -0.0103(17) 0.0041(17)
C28 0.069(2) 0.092(3) 0.083(2) 0.030(2) -0.0173(19) -0.002(2)
C29 0.058(2) 0.067(2) 0.126(3) 0.042(2) -0.001(2) 0.0116(17)
C30 0.060(2) 0.0525(19) 0.115(3) 0.0065(19) 0.003(2) 0.0095(15)
C31 0.0549(18) 0.0482(17) 0.080(2) -0.0008(15) -0.0044(16) 0.0021(14)
C32 0.0456(15) 0.0472(15) 0.0421(14) -0.0004(11) -0.0076(12) 0.0035(12)
C33 0.0483(16) 0.0501(16) 0.0559(16) 0.0035(13) -0.0051(13) -0.0015(13)
C34 0.0413(15) 0.0508(16) 0.0656(18) 0.0001(13) -0.0048(13) 0.0047(12)
C35 0.0491(16) 0.0439(15) 0.0505(15) 0.0002(12) -0.0130(13) 0.0048(12)
C36 0.0478(16) 0.0474(16) 0.0571(17) 0.0039(13) -0.0070(13) -0.0001(12)
C37 0.0437(15) 0.0539(17) 0.0545(16) -0.0040(13) -0.0073(13) 0.0057(12)
C38 0.0469(16) 0.0520(16) 0.0508(16) 0.0079(13) -0.0104(13) 0.0043(12)
C39 0.0496(17) 0.0635(19) 0.0676(19) -0.0051(15) -0.0084(15) 0.0039(14)
C40 0.057(2) 0.084(2) 0.065(2) 0.0015(17) -0.0193(16) -0.0117(18)
C41 0.0451(18) 0.100(3) 0.075(2) 0.026(2) -0.0096(17) 0.0010(18)
C42 0.057(2) 0.078(2) 0.083(2) 0.0105(19) 0.0011(18) 0.0214(17)
C43 0.0619(19) 0.0639(19) 0.0675(19) -0.0036(15) -0.0090(16) 0.0133(15)
C44 0.0442(15) 0.0445(15) 0.0605(17) -0.0002(13) -0.0071(13) 0.0035(12)
C45 0.0649(19) 0.0576(18) 0.0593(18) 0.0035(14) -0.0093(15) 0.0038(15)
C46 0.068(2) 0.0532(18) 0.074(2) 0.0089(16) 0.0088(17) 0.0045(15)
C47 0.064(2) 0.0487(17) 0.087(2) -0.0099(17) 0.0054(18) -0.0058(14)
C48 0.068(2) 0.065(2) 0.0630(19) -0.0080(16) -0.0106(16) -0.0054(16)
C49 0.0553(17) 0.0514(16) 0.0554(17) 0.0057(13) -0.0083(14) 0.0005(13)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.737(3) . ?
S1 C9 1.742(3) . ?
N1 C17 1.418(3) . ?
N1 C26 1.418(3) . ?
N1 C20 1.428(3) . ?
N2 C35 1.415(3) . ?
N2 C38 1.419(3) . ?
N2 C44 1.422(3) . ?
O1 C7 1.214(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 C14 1.488(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.483(4) . ?
C7 C8 1.476(4) . ?
C8 C13 1.395(3) . ?
C8 C9 1.398(4) . ?
C9 C10 1.405(4) . ?
C10 C11 1.362(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 C32 1.470(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 C19 1.400(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.372(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.352(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.377(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.368(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.391(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(4) . ?
C36 C37 1.374(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C38 C43 1.384(4) . ?
C39 C40 1.374(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.352(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.378(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.380(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.364(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(4) . ?
C48 H48 0.9300 . ?
C49 H49 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
C1 S1 C9 103.15(13) . . ?
C17 N1 C26 121.4(2) . . ?
C17 N1 C20 118.2(2) . . ?
C26 N1 C20 117.5(2) . . ?
C35 N2 C38 121.0(2) . . ?
C35 N2 C44 120.8(2) . . ?
C38 N2 C44 118.2(2) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 S1 124.6(2) . . ?
C2 C1 S1 116.5(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C14 120.7(2) . . ?
C3 C4 C14 122.0(2) . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 117.8(2) . . ?
C1 C6 C7 123.2(2) . . ?
O1 C7 C8 120.3(2) . . ?
O1 C7 C6 120.0(2) . . ?
C8 C7 C6 119.7(2) . . ?
C13 C8 C9 118.6(2) . . ?
C13 C8 C7 118.3(2) . . ?
C9 C8 C7 123.1(2) . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 S1 124.7(2) . . ?
C10 C9 S1 116.2(2) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 116.6(2) . . ?
C13 C12 C32 122.2(2) . . ?
C11 C12 C32 121.2(2) . . ?
C12 C13 C8 123.1(2) . . ?
C12 C13 H13 118.5 . . ?
C8 C13 H13 118.5 . . ?
C15 C14 C19 117.0(3) . . ?
C15 C14 C4 120.7(2) . . ?
C19 C14 C4 122.3(3) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 N1 121.1(3) . . ?
C18 C17 N1 120.4(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C25 C20 C21 118.1(3) . . ?
C25 C20 N1 121.1(3) . . ?
C21 C20 N1 120.8(3) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 121.7(3) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C31 C26 C27 118.8(3) . . ?
C31 C26 N1 122.2(3) . . ?
C27 C26 N1 118.9(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 116.6(2) . . ?
C37 C32 C12 121.6(2) . . ?
C33 C32 C12 121.8(2) . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 118.3(2) . . ?
C34 C35 N2 121.4(3) . . ?
C36 C35 N2 120.2(3) . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 122.2(3) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
C39 C38 C43 119.1(3) . . ?
C39 C38 N2 120.9(3) . . ?
C43 C38 N2 119.9(2) . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C49 C44 C45 118.7(3) . . ?
C49 C44 N2 121.0(3) . . ?
C45 C44 N2 120.3(2) . . ?
C46 C45 C44 121.3(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?

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
C9 S1 C1 C6 -10.4(3) . . . . ?
C9 S1 C1 C2 171.0(2) . . . . ?
C6 C1 C2 C3 1.7(5) . . . . ?
S1 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C14 -179.9(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C14 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
S1 C1 C6 C5 -179.2(2) . . . . ?
C2 C1 C6 C7 -178.2(3) . . . . ?
S1 C1 C6 C7 3.1(4) . . . . ?
C5 C6 C7 O1 10.6(4) . . . . ?
C1 C6 C7 O1 -171.7(3) . . . . ?
C5 C6 C7 C8 -168.7(3) . . . . ?
C1 C6 C7 C8 9.0(4) . . . . ?
O1 C7 C8 C13 -11.4(4) . . . . ?
C6 C7 C8 C13 167.9(3) . . . . ?
O1 C7 C8 C9 169.0(3) . . . . ?
C6 C7 C8 C9 -11.7(4) . . . . ?
C13 C8 C9 C10 2.0(4) . . . . ?
C7 C8 C9 C10 -178.5(3) . . . . ?
C13 C8 C9 S1 -177.4(2) . . . . ?
C7 C8 C9 S1 2.2(4) . . . . ?
C1 S1 C9 C8 7.8(3) . . . . ?
C1 S1 C9 C10 -171.6(2) . . . . ?
C8 C9 C10 C11 -2.3(5) . . . . ?
S1 C9 C10 C11 177.1(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C32 -178.9(3) . . . . ?
C11 C12 C13 C8 -0.6(4) . . . . ?
C32 C12 C13 C8 178.6(3) . . . . ?
C9 C8 C13 C12 -0.6(4) . . . . ?
C7 C8 C13 C12 179.8(3) . . . . ?
C5 C4 C14 C15 -37.6(4) . . . . ?
C3 C4 C14 C15 143.1(3) . . . . ?
C5 C4 C14 C19 139.9(3) . . . . ?
C3 C4 C14 C19 -39.4(4) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
C4 C14 C15 C16 178.6(2) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C15 C16 C17 N1 -176.8(3) . . . . ?
C26 N1 C17 C16 -129.4(3) . . . . ?
C20 N1 C17 C16 30.8(4) . . . . ?
C26 N1 C17 C18 51.9(4) . . . . ?
C20 N1 C17 C18 -147.9(3) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
N1 C17 C18 C19 178.0(3) . . . . ?
C17 C18 C19 C14 -0.4(5) . . . . ?
C15 C14 C19 C18 0.2(4) . . . . ?
C4 C14 C19 C18 -177.4(3) . . . . ?
C17 N1 C20 C25 -114.7(3) . . . . ?
C26 N1 C20 C25 46.3(4) . . . . ?
C17 N1 C20 C21 65.4(4) . . . . ?
C26 N1 C20 C21 -133.6(3) . . . . ?
C25 C20 C21 C22 0.2(5) . . . . ?
N1 C20 C21 C22 -179.9(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C20 0.4(6) . . . . ?
C21 C20 C25 C24 -0.9(5) . . . . ?
N1 C20 C25 C24 179.2(3) . . . . ?
C17 N1 C26 C31 25.8(4) . . . . ?
C20 N1 C26 C31 -134.5(3) . . . . ?
C17 N1 C26 C27 -156.3(3) . . . . ?
C20 N1 C26 C27 43.4(4) . . . . ?
C31 C26 C27 C28 -0.9(5) . . . . ?
N1 C26 C27 C28 -178.9(3) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C26 -0.5(5) . . . . ?
C27 C26 C31 C30 1.0(5) . . . . ?
N1 C26 C31 C30 178.9(3) . . . . ?
C13 C12 C32 C37 33.4(4) . . . . ?
C11 C12 C32 C37 -147.5(3) . . . . ?
C13 C12 C32 C33 -145.2(3) . . . . ?
C11 C12 C32 C33 33.9(4) . . . . ?
C37 C32 C33 C34 -0.3(4) . . . . ?
C12 C32 C33 C34 178.4(2) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C33 C34 C35 N2 178.7(2) . . . . ?
C38 N2 C35 C34 -34.4(4) . . . . ?
C44 N2 C35 C34 145.0(3) . . . . ?
C38 N2 C35 C36 145.7(3) . . . . ?
C44 N2 C35 C36 -35.0(4) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
N2 C35 C36 C37 179.9(2) . . . . ?
C35 C36 C37 C32 1.4(4) . . . . ?
C33 C32 C37 C36 -1.2(4) . . . . ?
C12 C32 C37 C36 -179.9(2) . . . . ?
C35 N2 C38 C39 -39.7(4) . . . . ?
C44 N2 C38 C39 140.9(3) . . . . ?
C35 N2 C38 C43 142.3(3) . . . . ?
C44 N2 C38 C43 -37.1(4) . . . . ?
C43 C38 C39 C40 -1.9(5) . . . . ?
N2 C38 C39 C40 -180.0(3) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C41 C42 C43 C38 0.7(5) . . . . ?
C39 C38 C43 C42 1.0(5) . . . . ?
N2 C38 C43 C42 179.1(3) . . . . ?
C35 N2 C44 C49 -46.4(4) . . . . ?
C38 N2 C44 C49 133.0(3) . . . . ?
C35 N2 C44 C45 136.0(3) . . . . ?
C38 N2 C44 C45 -44.6(4) . . . . ?
C49 C44 C45 C46 0.1(5) . . . . ?
N2 C44 C45 C46 177.7(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C45 C46 C47 C48 -1.3(5) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C44 0.9(5) . . . . ?
C45 C44 C49 C48 -1.1(4) . . . . ?
N2 C44 C49 C48 -178.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 921469'
#######################################################################
#
#                 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_cd21339
#TrackingRef '17146_web_deposit_cif_file_1_LiDing_1358948228.cd21339.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 N2 O S'
_chemical_formula_weight         546.66

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                   8.8384(14)
_cell_length_b                   18.101(3)
_cell_length_c                   17.418(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.577(4)
_cell_angle_gamma                90.00
_cell_volume                     2783.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1381
_cell_measurement_theta_min      5.073
_cell_measurement_theta_max      50.626

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.23701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15439
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4928
_reflns_number_gt                3545
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0520P)^2^+1.4672P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4928
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_restrained_S_all      1.269
_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 0.10134(16) 0.47839(7) 0.33605(7) 0.0491(4) Uani 1 1 d . . .
N1 N 0.3123(5) 0.78185(19) 0.26733(19) 0.0423(10) Uani 1 1 d . . .
N2 N 0.2262(5) 0.27633(19) 0.0785(2) 0.0423(10) Uani 1 1 d . . .
O1 O 0.3619(4) 0.53938(17) 0.13415(19) 0.0620(11) Uani 1 1 d . . .
C1 C 0.1667(5) 0.5651(2) 0.3103(2) 0.0347(10) Uani 1 1 d . . .
C2 C 0.1325(5) 0.6235(2) 0.3587(2) 0.0427(12) Uani 1 1 d . . .
H2 H 0.0775 0.6143 0.4019 0.051 Uiso 1 1 calc R . .
C3 C 0.1775(5) 0.6933(3) 0.3439(2) 0.0413(11) Uani 1 1 d . . .
H3 H 0.1500 0.7313 0.3764 0.050 Uiso 1 1 calc R . .
C4 C 0.2639(5) 0.7097(2) 0.2813(2) 0.0363(10) Uani 1 1 d . . .
C5 C 0.2990(5) 0.6518(2) 0.2334(2) 0.0351(10) Uani 1 1 d . . .
H5 H 0.3571 0.6612 0.1913 0.042 Uiso 1 1 calc R . .
C6 C 0.2504(5) 0.5799(2) 0.2460(2) 0.0295(9) Uani 1 1 d . . .
C7 C 0.2870(5) 0.5229(2) 0.1893(2) 0.0375(11) Uani 1 1 d . . .
C8 C 0.2299(5) 0.4466(2) 0.1968(2) 0.0327(10) Uani 1 1 d . . .
C9 C 0.1529(5) 0.4223(2) 0.2604(2) 0.0350(10) Uani 1 1 d . . .
C10 C 0.1109(5) 0.3489(2) 0.2649(3) 0.0420(12) Uani 1 1 d . . .
H10 H 0.0638 0.3321 0.3083 0.050 Uiso 1 1 calc R . .
C11 C 0.1370(5) 0.3009(2) 0.2072(3) 0.0417(11) Uani 1 1 d . . .
H11 H 0.1076 0.2518 0.2114 0.050 Uiso 1 1 calc R . .
C12 C 0.2074(5) 0.3246(2) 0.1419(2) 0.0355(10) Uani 1 1 d . . .
C13 C 0.2569(5) 0.3964(2) 0.1386(2) 0.0370(11) Uani 1 1 d . . .
H13 H 0.3097 0.4118 0.0965 0.044 Uiso 1 1 calc R . .
C14 C 0.3158(5) 0.8368(2) 0.3265(3) 0.0412(11) Uani 1 1 d . . .
C15 C 0.3767(6) 0.8227(3) 0.3997(3) 0.0478(12) Uani 1 1 d . . .
H15 H 0.4184 0.7765 0.4108 0.057 Uiso 1 1 calc R . .
C16 C 0.3768(6) 0.8749(3) 0.4553(3) 0.0564(14) Uani 1 1 d . . .
H16 H 0.4166 0.8642 0.5043 0.068 Uiso 1 1 calc R . .
C17 C 0.3186(8) 0.9430(3) 0.4394(4) 0.0757(19) Uani 1 1 d . . .
H17 H 0.3208 0.9793 0.4773 0.091 Uiso 1 1 calc R . .
C18 C 0.2566(8) 0.9584(3) 0.3675(4) 0.081(2) Uani 1 1 d . . .
H18 H 0.2155 1.0048 0.3570 0.097 Uiso 1 1 calc R . .
C19 C 0.2551(6) 0.9057(3) 0.3112(3) 0.0571(14) Uani 1 1 d . . .
H19 H 0.2130 0.9164 0.2626 0.069 Uiso 1 1 calc R . .
C20 C 0.3439(5) 0.8052(2) 0.1918(2) 0.0369(11) Uani 1 1 d . . .
C21 C 0.4725(6) 0.8459(3) 0.1798(3) 0.0466(12) Uani 1 1 d . . .
H21 H 0.5396 0.8566 0.2209 0.056 Uiso 1 1 calc R . .
C22 C 0.5025(6) 0.8707(3) 0.1076(3) 0.0561(14) Uani 1 1 d . . .
H22 H 0.5896 0.8982 0.1004 0.067 Uiso 1 1 calc R . .
C23 C 0.4050(7) 0.8552(3) 0.0458(3) 0.0586(15) Uani 1 1 d . . .
H23 H 0.4256 0.8720 -0.0031 0.070 Uiso 1 1 calc R . .
C24 C 0.2773(7) 0.8146(3) 0.0574(3) 0.0542(14) Uani 1 1 d . . .
H24 H 0.2111 0.8038 0.0159 0.065 Uiso 1 1 calc R . .
C25 C 0.2451(6) 0.7894(2) 0.1298(3) 0.0443(12) Uani 1 1 d . . .
H25 H 0.1578 0.7620 0.1369 0.053 Uiso 1 1 calc R . .
C26 C 0.1852(6) 0.3037(2) 0.0038(3) 0.0416(11) Uani 1 1 d . . .
C27 C 0.0516(6) 0.3418(3) -0.0087(3) 0.0511(13) Uani 1 1 d . . .
H27 H -0.0113 0.3504 0.0317 0.061 Uiso 1 1 calc R . .
C28 C 0.0112(7) 0.3672(3) -0.0813(3) 0.0638(16) Uani 1 1 d . . .
H28 H -0.0792 0.3929 -0.0896 0.077 Uiso 1 1 calc R . .
C29 C 0.1022(8) 0.3551(3) -0.1411(3) 0.0626(16) Uani 1 1 d . . .
H29 H 0.0739 0.3719 -0.1902 0.075 Uiso 1 1 calc R . .
C30 C 0.2361(7) 0.3178(3) -0.1281(3) 0.0605(15) Uani 1 1 d . . .
H30 H 0.2992 0.3098 -0.1686 0.073 Uiso 1 1 calc R . .
C31 C 0.2778(6) 0.2923(3) -0.0564(3) 0.0533(13) Uani 1 1 d . . .
H31 H 0.3689 0.2672 -0.0483 0.064 Uiso 1 1 calc R . .
C32 C 0.2531(5) 0.2003(2) 0.0891(2) 0.0365(10) Uani 1 1 d . . .
C33 C 0.1977(6) 0.1487(3) 0.0361(3) 0.0487(13) Uani 1 1 d . . .
H33 H 0.1432 0.1642 -0.0078 0.058 Uiso 1 1 calc R . .
C34 C 0.2234(7) 0.0739(3) 0.0485(3) 0.0561(14) Uani 1 1 d . . .
H34 H 0.1873 0.0396 0.0123 0.067 Uiso 1 1 calc R . .
C35 C 0.3016(7) 0.0501(3) 0.1135(4) 0.0690(17) Uani 1 1 d . . .
H35 H 0.3155 -0.0001 0.1226 0.083 Uiso 1 1 calc R . .
C36 C 0.3589(6) 0.1011(3) 0.1650(3) 0.0607(15) Uani 1 1 d . . .
H36 H 0.4129 0.0851 0.2090 0.073 Uiso 1 1 calc R . .
C37 C 0.3380(6) 0.1750(3) 0.1530(3) 0.0474(12) Uani 1 1 d . . .
H37 H 0.3809 0.2088 0.1879 0.057 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 0.0715(9) 0.0379(7) 0.0396(7) -0.0026(6) 0.0223(6) -0.0041(6)
N1 0.067(3) 0.029(2) 0.031(2) -0.0042(17) 0.0011(19) -0.0033(18)
N2 0.067(3) 0.0244(19) 0.035(2) -0.0061(17) -0.0049(19) 0.0078(18)
O1 0.101(3) 0.036(2) 0.053(2) -0.0021(17) 0.038(2) -0.0032(18)
C1 0.039(3) 0.038(3) 0.027(2) -0.002(2) 0.0041(19) 0.002(2)
C2 0.057(3) 0.042(3) 0.030(2) -0.003(2) 0.009(2) -0.001(2)
C3 0.048(3) 0.043(3) 0.033(2) -0.008(2) 0.002(2) 0.003(2)
C4 0.045(3) 0.032(2) 0.031(2) -0.007(2) -0.006(2) 0.001(2)
C5 0.035(3) 0.038(3) 0.032(2) -0.002(2) 0.0006(19) -0.0009(19)
C6 0.036(3) 0.029(2) 0.024(2) -0.0027(18) -0.0049(18) 0.0050(18)
C7 0.047(3) 0.036(3) 0.030(2) 0.002(2) 0.006(2) 0.006(2)
C8 0.041(3) 0.031(2) 0.026(2) 0.0003(19) -0.0004(19) 0.0103(19)
C9 0.037(3) 0.032(2) 0.036(2) 0.000(2) 0.003(2) 0.0082(19)
C10 0.048(3) 0.040(3) 0.039(3) 0.004(2) 0.009(2) -0.005(2)
C11 0.051(3) 0.027(2) 0.047(3) 0.003(2) 0.001(2) -0.005(2)
C12 0.038(3) 0.032(2) 0.036(2) -0.002(2) -0.007(2) 0.0060(19)
C13 0.047(3) 0.032(2) 0.032(2) 0.001(2) 0.004(2) 0.005(2)
C14 0.047(3) 0.035(3) 0.042(3) -0.010(2) 0.001(2) -0.003(2)
C15 0.052(3) 0.045(3) 0.046(3) -0.004(2) 0.001(2) 0.000(2)
C16 0.064(4) 0.068(4) 0.038(3) -0.014(3) 0.001(3) -0.012(3)
C17 0.105(5) 0.061(4) 0.062(4) -0.038(3) 0.022(4) -0.025(4)
C18 0.129(6) 0.031(3) 0.085(5) -0.017(3) 0.022(4) 0.012(3)
C19 0.077(4) 0.035(3) 0.059(3) -0.001(3) -0.004(3) 0.005(3)
C20 0.043(3) 0.030(2) 0.038(2) -0.005(2) 0.000(2) 0.004(2)
C21 0.045(3) 0.045(3) 0.050(3) -0.008(2) 0.000(2) -0.001(2)
C22 0.057(4) 0.047(3) 0.066(4) 0.000(3) 0.017(3) -0.005(3)
C23 0.082(4) 0.048(3) 0.048(3) 0.002(3) 0.024(3) 0.010(3)
C24 0.073(4) 0.061(3) 0.027(2) -0.002(2) -0.006(2) 0.008(3)
C25 0.049(3) 0.037(3) 0.047(3) -0.005(2) 0.001(2) -0.001(2)
C26 0.055(3) 0.031(2) 0.039(3) -0.002(2) -0.003(2) 0.000(2)
C27 0.057(3) 0.052(3) 0.043(3) -0.006(2) -0.006(2) 0.003(3)
C28 0.067(4) 0.061(4) 0.060(4) 0.002(3) -0.029(3) 0.003(3)
C29 0.094(5) 0.047(3) 0.044(3) 0.007(3) -0.023(3) -0.008(3)
C30 0.086(4) 0.052(3) 0.043(3) -0.006(3) 0.003(3) -0.009(3)
C31 0.068(4) 0.048(3) 0.044(3) -0.004(3) -0.003(3) 0.007(3)
C32 0.045(3) 0.030(2) 0.035(2) 0.001(2) 0.008(2) 0.002(2)
C33 0.058(3) 0.043(3) 0.045(3) -0.009(2) 0.006(2) -0.004(2)
C34 0.074(4) 0.038(3) 0.057(3) -0.010(3) 0.015(3) -0.010(3)
C35 0.084(5) 0.034(3) 0.091(5) 0.005(3) 0.019(4) 0.011(3)
C36 0.061(4) 0.047(3) 0.073(4) 0.010(3) -0.009(3) 0.011(3)
C37 0.053(3) 0.037(3) 0.051(3) 0.001(2) -0.009(2) 0.000(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.739(4) . ?
S1 C9 1.740(4) . ?
N1 C4 1.400(5) . ?
N1 C20 1.422(5) . ?
N1 C14 1.432(5) . ?
N2 C32 1.407(5) . ?
N2 C26 1.423(5) . ?
N2 C12 1.424(5) . ?
O1 C7 1.227(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.395(6) . ?
C2 C3 1.352(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.474(6) . ?
C7 C8 1.479(6) . ?
C8 C13 1.389(6) . ?
C8 C9 1.397(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.356(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(6) . ?
C13 H13 0.9300 . ?
C14 C19 1.378(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.353(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.378(6) . ?
C20 C25 1.387(6) . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.374(6) . ?
C26 C27 1.376(7) . ?
C27 C28 1.377(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.387(6) . ?
C32 C37 1.392(6) . ?
C33 C34 1.388(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(6) . ?
C36 H36 0.9300 . ?
C37 H37 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
C1 S1 C9 103.3(2) . . ?
C4 N1 C20 120.9(3) . . ?
C4 N1 C14 121.4(4) . . ?
C20 N1 C14 117.4(3) . . ?
C32 N2 C26 119.7(3) . . ?
C32 N2 C12 121.5(3) . . ?
C26 N2 C12 117.4(3) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 S1 116.4(3) . . ?
C6 C1 S1 125.1(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 N1 121.5(4) . . ?
C3 C4 N1 121.2(4) . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C7 118.0(4) . . ?
C1 C6 C7 122.9(4) . . ?
O1 C7 C6 119.8(4) . . ?
O1 C7 C8 119.6(4) . . ?
C6 C7 C8 120.5(4) . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 C7 118.4(4) . . ?
C9 C8 C7 123.0(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 S1 115.9(3) . . ?
C8 C9 S1 124.8(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 N2 120.0(4) . . ?
C11 C12 N2 121.2(4) . . ?
C12 C13 C8 121.5(4) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 118.4(4) . . ?
C19 C14 N1 119.6(4) . . ?
C15 C14 N1 121.9(4) . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 N1 119.8(4) . . ?
C25 C20 N1 121.0(4) . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C31 C26 C27 119.4(4) . . ?
C31 C26 N2 120.6(4) . . ?
C27 C26 N2 120.0(4) . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.1(5) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 118.2(4) . . ?
C33 C32 N2 121.3(4) . . ?
C37 C32 N2 120.6(4) . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?

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
C9 S1 C1 C2 176.0(4) . . . . ?
C9 S1 C1 C6 -4.4(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
S1 C1 C2 C3 -179.8(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C2 C3 C4 N1 -178.8(4) . . . . ?
C20 N1 C4 C5 25.4(7) . . . . ?
C14 N1 C4 C5 -161.5(4) . . . . ?
C20 N1 C4 C3 -154.1(4) . . . . ?
C14 N1 C4 C3 18.9(7) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
N1 C4 C5 C6 -179.3(4) . . . . ?
C4 C5 C6 C1 -1.7(6) . . . . ?
C4 C5 C6 C7 176.8(4) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
S1 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C7 -177.2(4) . . . . ?
S1 C1 C6 C7 3.3(6) . . . . ?
C5 C6 C7 O1 2.0(6) . . . . ?
C1 C6 C7 O1 -179.6(4) . . . . ?
C5 C6 C7 C8 -176.0(4) . . . . ?
C1 C6 C7 C8 2.5(6) . . . . ?
O1 C7 C8 C13 -3.1(7) . . . . ?
C6 C7 C8 C13 174.8(4) . . . . ?
O1 C7 C8 C9 175.5(4) . . . . ?
C6 C7 C8 C9 -6.6(6) . . . . ?
C13 C8 C9 C10 2.2(6) . . . . ?
C7 C8 C9 C10 -176.4(4) . . . . ?
C13 C8 C9 S1 -176.7(3) . . . . ?
C7 C8 C9 S1 4.7(6) . . . . ?
C1 S1 C9 C10 -178.5(4) . . . . ?
C1 S1 C9 C8 0.5(4) . . . . ?
C8 C9 C10 C11 -2.9(7) . . . . ?
S1 C9 C10 C11 176.1(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 3.3(7) . . . . ?
C10 C11 C12 N2 -175.5(4) . . . . ?
C32 N2 C12 C13 146.7(4) . . . . ?
C26 N2 C12 C13 -46.4(6) . . . . ?
C32 N2 C12 C11 -34.5(6) . . . . ?
C26 N2 C12 C11 132.5(5) . . . . ?
C11 C12 C13 C8 -4.0(7) . . . . ?
N2 C12 C13 C8 174.9(4) . . . . ?
C9 C8 C13 C12 1.2(7) . . . . ?
C7 C8 C13 C12 179.9(4) . . . . ?
C4 N1 C14 C19 -132.5(5) . . . . ?
C20 N1 C14 C19 40.8(6) . . . . ?
C4 N1 C14 C15 46.5(7) . . . . ?
C20 N1 C14 C15 -140.2(5) . . . . ?
C19 C14 C15 C16 0.2(8) . . . . ?
N1 C14 C15 C16 -178.9(4) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C17 C18 C19 C14 0.0(10) . . . . ?
C15 C14 C19 C18 0.4(8) . . . . ?
N1 C14 C19 C18 179.4(5) . . . . ?
C4 N1 C20 C21 -135.4(5) . . . . ?
C14 N1 C20 C21 51.3(6) . . . . ?
C4 N1 C20 C25 46.2(6) . . . . ?
C14 N1 C20 C25 -127.1(5) . . . . ?
C25 C20 C21 C22 0.3(7) . . . . ?
N1 C20 C21 C22 -178.1(4) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C20 -0.2(8) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
N1 C20 C25 C24 178.3(4) . . . . ?
C32 N2 C26 C31 -57.5(6) . . . . ?
C12 N2 C26 C31 135.3(5) . . . . ?
C32 N2 C26 C27 122.2(5) . . . . ?
C12 N2 C26 C27 -45.0(6) . . . . ?
C31 C26 C27 C28 0.8(7) . . . . ?
N2 C26 C27 C28 -178.9(4) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C26 0.1(8) . . . . ?
C27 C26 C31 C30 -0.8(7) . . . . ?
N2 C26 C31 C30 178.9(4) . . . . ?
C26 N2 C32 C33 -20.0(6) . . . . ?
C12 N2 C32 C33 146.6(4) . . . . ?
C26 N2 C32 C37 159.2(4) . . . . ?
C12 N2 C32 C37 -34.1(6) . . . . ?
C37 C32 C33 C34 1.9(7) . . . . ?
N2 C32 C33 C34 -178.9(4) . . . . ?
C32 C33 C34 C35 1.0(8) . . . . ?
C33 C34 C35 C36 -2.3(9) . . . . ?
C34 C35 C36 C37 0.7(9) . . . . ?
C35 C36 C37 C32 2.2(8) . . . . ?
C33 C32 C37 C36 -3.5(7) . . . . ?
N2 C32 C37 C36 177.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.056


_database_code_depnum_ccdc_archive 'CCDC 921470'