# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177

_audit_creation_method           SHELXL-97
_publ_contact_author             'Nanyan Fu'
_publ_contact_author_address     
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
_publ_contact_author_email       'nanyan fu@fzu.edu.cn'
_publ_contact_author_fax         +86-591-13459108842
_publ_contact_author_phone       +86-591-13459108842
_publ_contact_letter             
;
This file is a new data for deposit, which expected to be
published in Organic & Biomolecular Chemistry
;
loop_
_publ_author_name
_publ_author_address
'Cheng Chen'
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
'Haijun Dong'
; College of Chemistry and Chemical Engineering
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
'Yaqing Chen'
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
'Liangqia Guo'
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
'Zhenyu Wang'
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
;
Jian-Jun Sun
;
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
'Nanyan Fu'
;
Key Laboratory of Analysis and Detection for Food Safety,
Ministry of Education & Fujian Provincial Key Laboratory
of Analysis and Detection Technology for Food Safety
Fuzhou University
Fuzhou,FuJian,350108
P.R.China
;
_publ_contact_author_name        'Nanyan Fu'

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 826187'
#TrackingRef 'CCDC-826187.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H54 N4 O2 S4'
_chemical_formula_weight         727.09

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.207(2)
_cell_length_b                   12.542(3)
_cell_length_c                   15.394(3)
_cell_angle_alpha                70.90(3)
_cell_angle_beta                 85.07(3)
_cell_angle_gamma                89.15(3)
_cell_volume                     2036.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5410
_cell_measurement_theta_min      3.0515
_cell_measurement_theta_max      27.4894

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7780
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            17264
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.51
_reflns_number_total             8989
_reflns_number_gt                5357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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^)+(0.1137P)^2^+2.0841P] 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    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8989
_refine_ls_number_parameters     445
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1262
_refine_ls_wR_factor_ref         0.3362
_refine_ls_wR_factor_gt          0.2922
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.165
_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 0.12224(16) 0.07677(14) 1.16589(13) 0.0893(6) Uani 1 1 d . . .
S2 S -0.10005(16) -0.04605(15) 1.15229(13) 0.0854(6) Uani 1 1 d . . .
S3 S -0.3815(2) 0.1735(2) 0.94803(19) 0.0547(6) Uiso 0.50 1 d P A 1
S3' S -0.3397(3) 0.1434(3) 0.9154(2) 0.0730(8) Uiso 0.50 1 d P A 2
S4 S -0.36205(19) 0.37310(14) 0.77071(13) 0.0961(7) Uani 1 1 d . A .
O1 O 0.3083(3) 0.7825(3) 0.7969(3) 0.0722(11) Uani 1 1 d . . .
O2 O 0.0141(4) 0.8161(4) 0.6056(3) 0.0852(13) Uani 1 1 d . . .
N1 N 0.4267(4) 1.2543(4) 0.3970(3) 0.0710(13) Uani 1 1 d . . .
N4 N -0.5246(5) 0.2078(4) 0.8187(3) 0.0739(13) Uani 1 1 d . A .
N2 N -0.0547(5) 0.2979(5) 0.9645(4) 0.097(2) Uani 1 1 d . . .
N3 N 0.0275(5) -0.0975(4) 1.2965(4) 0.0807(15) Uani 1 1 d . . .
C1 C 0.7309(9) 1.4725(8) 0.4976(6) 0.127(3) Uani 1 1 d . . .
H1A H 0.8158 1.4841 0.4949 0.191 Uiso 1 1 calc R . .
H1B H 0.6992 1.4422 0.5609 0.191 Uiso 1 1 calc R . .
H1C H 0.6936 1.5431 0.4687 0.191 Uiso 1 1 calc R . .
C2 C 0.7059(6) 1.3905(6) 0.4478(5) 0.089(2) Uani 1 1 d . . .
H2A H 0.7458 1.3200 0.4763 0.107 Uiso 1 1 calc R . .
H2B H 0.7396 1.4209 0.3842 0.107 Uiso 1 1 calc R . .
C3 C 0.5729(6) 1.3667(6) 0.4489(4) 0.0813(18) Uani 1 1 d . . .
H3A H 0.5383 1.3376 0.5123 0.098 Uiso 1 1 calc R . .
H3B H 0.5329 1.4364 0.4186 0.098 Uiso 1 1 calc R . .
C4 C 0.5522(6) 1.2817(5) 0.4005(4) 0.0769(17) Uani 1 1 d . . .
H4A H 0.5892 1.3109 0.3378 0.092 Uiso 1 1 calc R . .
H4B H 0.5928 1.2125 0.4314 0.092 Uiso 1 1 calc R . .
C5 C 0.4032(13) 1.3284(18) 0.0695(9) 0.316(14) Uani 1 1 d D . .
H5A H 0.4847 1.3545 0.0620 0.473 Uiso 1 1 calc R . .
H5B H 0.3619 1.3731 0.0179 0.473 Uiso 1 1 calc R . .
H5C H 0.4016 1.2508 0.0726 0.473 Uiso 1 1 calc R . .
C6 C 0.3491(9) 1.3383(10) 0.1475(6) 0.145(4) Uani 1 1 d D . .
H6A H 0.2639 1.3260 0.1474 0.174 Uiso 1 1 calc R . .
H6B H 0.3600 1.4156 0.1458 0.174 Uiso 1 1 calc R . .
C7 C 0.3885(6) 1.2616(6) 0.2379(5) 0.090(2) Uani 1 1 d . . .
H7A H 0.4721 1.2428 0.2296 0.108 Uiso 1 1 calc R . .
H7B H 0.3417 1.1921 0.2577 0.108 Uiso 1 1 calc R . .
C8 C 0.3727(6) 1.3183(5) 0.3114(5) 0.084(2) Uani 1 1 d . . .
H8A H 0.4089 1.3931 0.2871 0.101 Uiso 1 1 calc R . .
H8B H 0.2878 1.3268 0.3257 0.101 Uiso 1 1 calc R . .
C9 C 0.3697(5) 1.1666(4) 0.4630(4) 0.0608(13) Uani 1 1 d . . .
C10 C 0.4234(5) 1.1038(5) 0.5435(4) 0.0668(15) Uani 1 1 d . . .
H10 H 0.4992 1.1252 0.5526 0.080 Uiso 1 1 calc R . .
C11 C 0.3678(5) 1.0127(5) 0.6081(4) 0.0660(15) Uani 1 1 d . . .
H11 H 0.4055 0.9739 0.6607 0.079 Uiso 1 1 calc R . .
C12 C 0.2534(5) 0.9765(4) 0.5962(3) 0.0558(12) Uani 1 1 d . . .
C13 C 0.1977(5) 1.0407(5) 0.5179(4) 0.0644(14) Uani 1 1 d . . .
H13 H 0.1217 1.0193 0.5093 0.077 Uiso 1 1 calc R . .
C14 C 0.2521(5) 1.1342(5) 0.4537(4) 0.0639(14) Uani 1 1 d . . .
H14 H 0.2116 1.1766 0.4038 0.077 Uiso 1 1 calc R . .
C15 C 0.1996(5) 0.8766(4) 0.6579(4) 0.0575(13) Uani 1 1 d . . .
C16 C 0.2294(5) 0.7911(4) 0.7440(4) 0.0566(12) Uani 1 1 d . . .
C17 C 0.1301(5) 0.7195(4) 0.7404(3) 0.0558(12) Uani 1 1 d . . .
C18 C 0.0952(5) 0.8069(5) 0.6573(4) 0.0621(14) Uani 1 1 d . . .
C19 C 0.0885(4) 0.6107(4) 0.7932(3) 0.0557(12) Uani 1 1 d . . .
C20 C 0.1437(5) 0.5466(5) 0.8722(4) 0.0641(14) Uani 1 1 d . . .
H20 H 0.2123 0.5750 0.8874 0.077 Uiso 1 1 calc R . .
C21 C 0.0988(5) 0.4437(4) 0.9270(4) 0.0650(15) Uani 1 1 d . . .
H21 H 0.1379 0.4030 0.9783 0.078 Uiso 1 1 calc R . .
C22 C -0.0057(5) 0.3981(5) 0.9074(4) 0.0700(15) Uani 1 1 d . . .
C23 C -0.0606(5) 0.4614(5) 0.8275(4) 0.0713(16) Uani 1 1 d . . .
H23 H -0.1287 0.4326 0.8121 0.086 Uiso 1 1 calc R . .
C24 C -0.0152(5) 0.5641(5) 0.7724(4) 0.0640(14) Uani 1 1 d . . .
H24 H -0.0533 0.6042 0.7204 0.077 Uiso 1 1 calc R . .
C25 C -0.0117(6) 0.2378(5) 1.0563(4) 0.0733(16) Uani 1 1 d . . .
H25A H -0.0791 0.2014 1.0990 0.088 Uiso 1 1 calc R . .
H25B H 0.0235 0.2920 1.0797 0.088 Uiso 1 1 calc R . .
C26 C 0.0787(6) 0.1517(5) 1.0509(5) 0.0821(18) Uani 1 1 d . . .
H26A H 0.1484 0.1881 1.0109 0.099 Uiso 1 1 calc R . .
H26B H 0.0452 0.0989 1.0251 0.099 Uiso 1 1 calc R . .
C27 C 0.0119(6) -0.0312(5) 1.2116(4) 0.0680(15) Uani 1 1 d . . .
C28 C 0.1208(7) -0.0760(6) 1.3521(5) 0.096(2) Uani 1 1 d . . .
H28A H 0.1295 0.0049 1.3382 0.115 Uiso 1 1 calc R . .
H28B H 0.0937 -0.1083 1.4170 0.115 Uiso 1 1 calc R . .
C29 C 0.2394(8) -0.1225(9) 1.3358(7) 0.135(3) Uani 1 1 d . . .
H29A H 0.2946 -0.1053 1.3739 0.202 Uiso 1 1 calc R . .
H29B H 0.2681 -0.0896 1.2721 0.202 Uiso 1 1 calc R . .
H29C H 0.2324 -0.2029 1.3510 0.202 Uiso 1 1 calc R . .
C30 C -0.0546(8) -0.1945(6) 1.3462(6) 0.109(3) Uani 1 1 d . . .
H30A H -0.0610 -0.2038 1.4115 0.131 Uiso 1 1 calc R . .
H30B H -0.1337 -0.1774 1.3246 0.131 Uiso 1 1 calc R . .
C31 C -0.0166(11) -0.2976(8) 1.3342(9) 0.181(5) Uani 1 1 d . . .
H31A H -0.0733 -0.3564 1.3673 0.271 Uiso 1 1 calc R . .
H31B H 0.0605 -0.3165 1.3574 0.271 Uiso 1 1 calc R . .
H31C H -0.0111 -0.2895 1.2697 0.271 Uiso 1 1 calc R . .
C32 C -0.1516(10) 0.2232(8) 0.9222(7) 0.135(4) Uani 1 1 d D A .
H32A H -0.158(8) 0.247(8) 0.852(7) 0.162 Uiso 1 1 d . . .
H32B H -0.137(8) 0.140(8) 0.950(7) 0.162 Uiso 1 1 d . . .
C33 C -0.2460(13) 0.2627(7) 0.9654(6) 0.142(5) Uani 1 1 d D . .
H33A H -0.258(9) 0.334(9) 0.937(7) 0.170 Uiso 1 1 d . . .
H33B H -0.243(9) 0.237(9) 1.028(7) 0.170 Uiso 1 1 d . . .
C34 C -0.4251(6) 0.2501(5) 0.8351(4) 0.0704(16) Uani 1 1 d . . .
C35 C -0.5750(6) 0.0968(5) 0.8738(5) 0.087(2) Uani 1 1 d . . .
H35A H -0.6616 0.0991 0.8739 0.104 Uiso 1 1 calc R A .
H35B H -0.5552 0.0794 0.9370 0.104 Uiso 1 1 calc R . .
C36 C -0.5291(10) 0.0059(7) 0.8375(6) 0.141(4) Uani 1 1 d . A .
H36A H -0.5644 -0.0652 0.8754 0.211 Uiso 1 1 calc R . .
H36B H -0.4436 0.0022 0.8386 0.211 Uiso 1 1 calc R . .
H36C H -0.5497 0.0221 0.7753 0.211 Uiso 1 1 calc R . .
C37 C -0.5931(8) 0.2750(7) 0.7411(6) 0.114(3) Uani 1 1 d . . .
H37A H -0.6317 0.2244 0.7158 0.137 Uiso 1 1 calc R A .
H37B H -0.5381 0.3236 0.6927 0.137 Uiso 1 1 calc R . .
C38 C -0.6856(10) 0.3455(9) 0.7707(8) 0.170(5) Uani 1 1 d . A .
H38A H -0.7276 0.3876 0.7187 0.255 Uiso 1 1 calc R . .
H38B H -0.6476 0.3967 0.7947 0.255 Uiso 1 1 calc R . .
H38C H -0.7412 0.2976 0.8177 0.255 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 0.0838(11) 0.0709(10) 0.0966(12) 0.0032(9) -0.0372(10) -0.0173(8)
S2 0.0787(11) 0.0864(11) 0.0921(12) -0.0257(9) -0.0240(9) -0.0156(9)
S4 0.1188(15) 0.0615(9) 0.0882(12) 0.0100(9) -0.0344(11) -0.0283(9)
O1 0.069(2) 0.080(3) 0.061(2) -0.011(2) -0.0195(19) -0.008(2)
O2 0.073(3) 0.082(3) 0.087(3) -0.002(2) -0.028(2) -0.008(2)
N1 0.068(3) 0.055(3) 0.080(3) -0.008(2) -0.006(3) -0.002(2)
N4 0.078(3) 0.065(3) 0.075(3) -0.014(2) -0.019(3) -0.009(2)
N2 0.104(4) 0.074(3) 0.089(4) 0.017(3) -0.046(3) -0.035(3)
N3 0.092(4) 0.072(3) 0.074(3) -0.016(3) -0.014(3) -0.014(3)
C1 0.137(8) 0.141(8) 0.102(6) -0.037(6) -0.007(5) -0.044(6)
C2 0.089(5) 0.080(4) 0.086(5) -0.012(4) -0.003(4) -0.014(4)
C3 0.084(4) 0.077(4) 0.075(4) -0.017(3) 0.005(3) -0.011(3)
C4 0.070(4) 0.070(4) 0.080(4) -0.011(3) -0.002(3) -0.009(3)
C5 0.183(14) 0.55(4) 0.111(9) 0.022(14) 0.000(9) 0.156(18)
C6 0.120(7) 0.207(11) 0.087(6) -0.017(6) -0.028(5) 0.053(7)
C7 0.083(5) 0.103(5) 0.075(4) -0.014(4) -0.013(4) 0.010(4)
C8 0.078(4) 0.060(3) 0.089(5) 0.009(3) -0.002(4) -0.001(3)
C9 0.067(3) 0.052(3) 0.058(3) -0.012(2) -0.006(3) 0.004(3)
C10 0.064(3) 0.065(3) 0.066(3) -0.012(3) -0.014(3) -0.010(3)
C11 0.075(4) 0.057(3) 0.066(3) -0.016(3) -0.022(3) -0.006(3)
C12 0.058(3) 0.052(3) 0.055(3) -0.014(2) -0.012(2) -0.001(2)
C13 0.056(3) 0.076(4) 0.061(3) -0.022(3) -0.009(3) -0.005(3)
C14 0.058(3) 0.061(3) 0.066(3) -0.009(3) -0.014(3) 0.005(3)
C15 0.058(3) 0.055(3) 0.056(3) -0.014(2) -0.006(2) -0.001(2)
C16 0.050(3) 0.061(3) 0.056(3) -0.016(2) -0.003(2) 0.002(2)
C17 0.053(3) 0.055(3) 0.054(3) -0.012(2) -0.006(2) -0.001(2)
C18 0.058(3) 0.064(3) 0.060(3) -0.012(3) -0.008(3) -0.002(3)
C19 0.052(3) 0.055(3) 0.056(3) -0.013(2) -0.004(2) 0.002(2)
C20 0.061(3) 0.060(3) 0.068(3) -0.013(3) -0.019(3) -0.002(3)
C21 0.066(3) 0.056(3) 0.069(3) -0.010(3) -0.026(3) -0.001(3)
C22 0.075(4) 0.058(3) 0.070(4) -0.007(3) -0.022(3) -0.006(3)
C23 0.069(4) 0.069(4) 0.066(3) -0.004(3) -0.026(3) -0.010(3)
C24 0.058(3) 0.067(3) 0.062(3) -0.011(3) -0.014(3) -0.002(3)
C25 0.084(4) 0.058(3) 0.072(4) -0.012(3) -0.012(3) -0.005(3)
C26 0.084(4) 0.077(4) 0.087(4) -0.030(4) 0.003(4) -0.010(3)
C27 0.080(4) 0.050(3) 0.072(4) -0.017(3) -0.012(3) 0.003(3)
C28 0.119(6) 0.090(5) 0.070(4) -0.010(4) -0.024(4) -0.008(4)
C29 0.101(6) 0.145(8) 0.136(8) -0.011(6) -0.036(6) 0.014(6)
C30 0.124(7) 0.076(5) 0.118(6) -0.019(4) -0.006(5) -0.007(5)
C31 0.172(11) 0.093(7) 0.250(14) -0.038(8) 0.062(10) -0.019(7)
C32 0.165(9) 0.088(6) 0.105(6) 0.017(5) 0.039(7) 0.051(6)
C33 0.274(15) 0.078(5) 0.062(5) -0.009(4) -0.009(7) 0.036(7)
C34 0.085(4) 0.059(3) 0.062(3) -0.009(3) -0.024(3) -0.005(3)
C35 0.084(4) 0.069(4) 0.093(5) 0.000(3) -0.027(4) -0.027(3)
C36 0.230(12) 0.079(5) 0.117(7) -0.036(5) -0.008(7) -0.054(6)
C37 0.115(6) 0.105(6) 0.101(6) 0.004(5) -0.039(5) -0.022(5)
C38 0.127(8) 0.133(9) 0.198(12) 0.019(8) -0.030(8) 0.028(7)

_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 C27 1.771(6) . ?
S1 C26 1.817(7) . ?
S2 C27 1.661(6) . ?
S3 C34 1.795(6) . ?
S3 C33 1.986(14) . ?
S3' C34 1.821(6) . ?
S3' C33 2.208(12) . ?
S4 C34 1.665(6) . ?
O1 C16 1.234(6) . ?
O2 C18 1.239(6) . ?
N1 C9 1.352(7) . ?
N1 C4 1.463(7) . ?
N1 C8 1.476(8) . ?
N4 C34 1.320(7) . ?
N4 C35 1.464(7) . ?
N4 C37 1.485(8) . ?
N2 C22 1.366(7) . ?
N2 C25 1.485(7) . ?
N2 C32 1.742(15) . ?
N3 C27 1.324(7) . ?
N3 C30 1.488(9) . ?
N3 C28 1.488(8) . ?
C1 C2 1.512(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.523(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.340(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.507(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.517(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.412(7) . ?
C9 C14 1.418(7) . ?
C10 C11 1.362(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.413(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(7) . ?
C12 C15 1.407(7) . ?
C13 C14 1.372(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.467(7) . ?
C15 C18 1.474(7) . ?
C16 C17 1.457(7) . ?
C17 C19 1.402(7) . ?
C17 C18 1.465(7) . ?
C19 C20 1.409(7) . ?
C19 C24 1.414(7) . ?
C20 C21 1.366(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.408(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(7) . ?
C23 C24 1.367(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.488(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.478(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.419(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.374(11) . ?
C32 H32A 1.04(10) . ?
C32 H32B 1.00(10) . ?
C33 H33A 0.87(10) . ?
C33 H33B 0.91(10) . ?
C35 C36 1.493(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.490(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C27 S1 C26 103.7(3) . . ?
C34 S3 C33 104.8(3) . . ?
C34 S3' C33 95.6(3) . . ?
C9 N1 C4 121.5(5) . . ?
C9 N1 C8 122.6(5) . . ?
C4 N1 C8 115.5(5) . . ?
C34 N4 C35 124.0(5) . . ?
C34 N4 C37 119.7(5) . . ?
C35 N4 C37 116.3(5) . . ?
C22 N2 C25 122.6(5) . . ?
C22 N2 C32 119.6(5) . . ?
C25 N2 C32 116.7(5) . . ?
C27 N3 C30 121.8(6) . . ?
C27 N3 C28 123.1(5) . . ?
C30 N3 C28 114.9(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.1(7) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 111.2(6) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C3 115.3(5) . . ?
N1 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 C6 C7 117.9(10) . . ?
C5 C6 H6A 107.8 . . ?
C7 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
C7 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 C8 110.7(7) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C7 112.9(5) . . ?
N1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 122.2(5) . . ?
N1 C9 C14 120.6(5) . . ?
C10 C9 C14 117.2(5) . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C15 121.0(5) . . ?
C13 C12 C11 117.6(5) . . ?
C15 C12 C11 121.3(5) . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C12 C15 C16 136.1(5) . . ?
C12 C15 C18 134.7(5) . . ?
C16 C15 C18 88.9(4) . . ?
O1 C16 C17 134.6(5) . . ?
O1 C16 C15 134.5(5) . . ?
C17 C16 C15 90.9(4) . . ?
C19 C17 C16 134.7(5) . . ?
C19 C17 C18 135.6(5) . . ?
C16 C17 C18 89.7(4) . . ?
O2 C18 C17 134.7(5) . . ?
O2 C18 C15 134.9(5) . . ?
C17 C18 C15 90.3(4) . . ?
C17 C19 C20 121.4(5) . . ?
C17 C19 C24 121.1(5) . . ?
C20 C19 C24 117.4(5) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N2 C22 C21 121.6(5) . . ?
N2 C22 C23 120.9(5) . . ?
C21 C22 C23 117.6(5) . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
N2 C25 C26 111.4(6) . . ?
N2 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 S1 109.2(5) . . ?
C25 C26 H26A 109.8 . . ?
S1 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
S1 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N3 C27 S2 123.9(5) . . ?
N3 C27 S1 113.8(5) . . ?
S2 C27 S1 122.3(3) . . ?
C29 C28 N3 114.3(7) . . ?
C29 C28 H28A 108.7 . . ?
N3 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
N3 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 113.5(8) . . ?
C31 C30 H30A 108.9 . . ?
N3 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
N3 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N2 88.7(9) . . ?
C33 C32 H32A 111(5) . . ?
N2 C32 H32A 119(6) . . ?
C33 C32 H32B 115(5) . . ?
N2 C32 H32B 109(6) . . ?
H32A C32 H32B 112(8) . . ?
C32 C33 S3 101.2(8) . . ?
C32 C33 S3' 79.2(7) . . ?
S3 C33 S3' 22.10(16) . . ?
C32 C33 H33A 111(7) . . ?
S3 C33 H33A 109(7) . . ?
S3' C33 H33A 116(7) . . ?
C32 C33 H33B 111(7) . . ?
S3 C33 H33B 102(7) . . ?
S3' C33 H33B 112(7) . . ?
H33A C33 H33B 120(9) . . ?
N4 C34 S4 125.0(4) . . ?
N4 C34 S3 111.3(4) . . ?
S4 C34 S3 122.5(4) . . ?
N4 C34 S3' 111.9(4) . . ?
S4 C34 S3' 120.8(4) . . ?
S3 C34 S3' 26.62(14) . . ?
N4 C35 C36 112.1(6) . . ?
N4 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
N4 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
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 . . ?
N4 C37 C38 112.1(8) . . ?
N4 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N4 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.056