# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_C29H40N8O9S2compound2a
#TrackingRef '18853_web_deposit_cif_file_0_Dr.VedavatiG.Puranik_1364291460.sangrammeoh_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Foldamer
_chemical_melting_point          '143-145 degree centigrade'
_chemical_formula_moiety         'C29 H40 N8 O9 S2'
_chemical_formula_sum            'C29 H40 N8 O9 S2'
_chemical_formula_weight         708.81

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                   11.0060(1)
_cell_length_b                   12.6495(2)
_cell_length_c                   13.3854(2)
_cell_angle_alpha                100.6040(6)
_cell_angle_beta                 104.6830(6)
_cell_angle_gamma                92.1230(7)
_cell_volume                     1765.00(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.19

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_process_details   'Bruker SADABS'

_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24792
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6201
_reflns_number_gt                5047
_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,PyMOL and PLATON'
_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^)+(0.0707P)^2^+0.6396P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6201
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.48143(5) 0.84853(5) 0.68982(4) 0.05641(17) Uani 1 1 d . . .
S2 S 0.98134(5) 0.77444(4) 0.81110(4) 0.04615(15) Uani 1 1 d . . .
O1 O 0.5165(2) 0.7300(3) 0.3223(2) 0.1391(12) Uani 1 1 d . . .
O2 O 0.55181(15) 0.94610(14) 0.69007(12) 0.0668(4) Uani 1 1 d . . .
O3 O 0.42338(16) 0.84510(17) 0.77363(13) 0.0759(5) Uani 1 1 d . . .
O4 O 0.72691(13) 0.59168(12) 0.85228(13) 0.0573(4) Uani 1 1 d . . .
O5 O 0.84963(16) 0.76012(15) 1.14544(12) 0.0687(5) Uani 1 1 d . . .
O6 O 1.06529(15) 0.79314(14) 0.74999(13) 0.0655(4) Uani 1 1 d . . .
O7 O 0.85414(13) 0.80408(12) 0.78106(11) 0.0522(4) Uani 1 1 d . . .
O8 O 1.28561(17) 0.6322(2) 0.89719(17) 0.0930(6) Uani 1 1 d . . .
O9 O 1.15496(15) 0.62230(14) 0.99711(14) 0.0688(4) Uani 1 1 d . . .
N1 N 0.9500(3) 0.9681(3) 0.6109(2) 0.0971(8) Uani 1 1 d . . .
N2 N 0.8574(2) 0.9195(2) 0.57305(17) 0.0773(6) Uani 1 1 d . . .
N3 N 0.7555(2) 0.8661(3) 0.54118(18) 0.1148(12) Uani 1 1 d . . .
N4 N 0.51379(16) 0.84385(16) 0.47255(14) 0.0575(5) Uani 1 1 d . . .
H4 H 0.5579 0.8953 0.5209 0.069 Uiso 1 1 calc R . .
N5 N 0.57823(15) 0.75650(16) 0.68482(14) 0.0554(5) Uani 1 1 d . . .
H5 H 0.6430 0.7738 0.6644 0.066 Uiso 1 1 calc R . .
N6 N 0.61427(16) 0.72950(15) 0.89598(13) 0.0507(4) Uani 1 1 d . . .
H6 H 0.5658 0.7756 0.8713 0.061 Uiso 1 1 calc R . .
N7 N 0.85749(15) 0.81369(13) 0.99389(13) 0.0476(4) Uani 1 1 d . . .
H7 H 0.8127 0.8171 0.9320 0.057 Uiso 1 1 calc R . .
N8 N 0.96734(15) 0.64797(13) 0.81159(13) 0.0471(4) Uani 1 1 d . . .
H8 H 0.8940 0.6213 0.8107 0.057 Uiso 1 1 calc R . .
C1 C 0.7125(2) 0.8190(2) 0.4284(2) 0.0695(7) Uani 1 1 d . . .
C2 C 0.7695(4) 0.7132(4) 0.4046(5) 0.163(2) Uani 1 1 d . . .
H2A H 0.8483 0.7266 0.3888 0.244 Uiso 1 1 calc R . .
H2B H 0.7128 0.6663 0.3451 0.244 Uiso 1 1 calc R . .
H2C H 0.7834 0.6795 0.4648 0.244 Uiso 1 1 calc R . .
C3 C 0.7438(4) 0.8946(4) 0.3629(3) 0.1205(14) Uani 1 1 d . . .
H3A H 0.7132 0.9633 0.3827 0.181 Uiso 1 1 calc R . .
H3B H 0.7048 0.8653 0.2898 0.181 Uiso 1 1 calc R . .
H3C H 0.8336 0.9037 0.3743 0.181 Uiso 1 1 calc R . .
C4 C 0.5711(2) 0.7926(2) 0.4021(2) 0.0728(7) Uani 1 1 d . . .
C5 C 0.3886(2) 0.82102(19) 0.47442(17) 0.0552(5) Uani 1 1 d . . .
C6 C 0.36085(19) 0.81848(19) 0.57018(17) 0.0542(5) Uani 1 1 d . . .
C7 C 0.2383(2) 0.7969(2) 0.5745(2) 0.0740(7) Uani 1 1 d . . .
H7A H 0.2202 0.7966 0.6386 0.089 Uiso 1 1 calc R . .
C8 C 0.1432(2) 0.7758(3) 0.4813(3) 0.0899(9) Uani 1 1 d . . .
H8A H 0.0606 0.7595 0.4826 0.108 Uiso 1 1 calc R . .
C9 C 0.1698(3) 0.7788(3) 0.3871(3) 0.0882(9) Uani 1 1 d . . .
H9 H 0.1048 0.7653 0.3253 0.106 Uiso 1 1 calc R . .
C10 C 0.2906(2) 0.8015(2) 0.3828(2) 0.0737(7) Uani 1 1 d . . .
H10 H 0.3071 0.8038 0.3184 0.088 Uiso 1 1 calc R . .
C11 C 0.57454(19) 0.64731(19) 0.70933(18) 0.0567(6) Uani 1 1 d . . .
C12 C 0.4398(2) 0.5970(2) 0.6910(2) 0.0758(7) Uani 1 1 d . . .
H12A H 0.3988 0.6404 0.7372 0.114 Uiso 1 1 calc R . .
H12B H 0.4426 0.5254 0.7053 0.114 Uiso 1 1 calc R . .
H12C H 0.3938 0.5939 0.6191 0.114 Uiso 1 1 calc R . .
C13 C 0.6407(2) 0.5771(2) 0.6380(2) 0.0785(8) Uani 1 1 d . . .
H13A H 0.5944 0.5712 0.5658 0.118 Uiso 1 1 calc R . .
H13B H 0.6449 0.5065 0.6548 0.118 Uiso 1 1 calc R . .
H13C H 0.7245 0.6092 0.6485 0.118 Uiso 1 1 calc R . .
C14 C 0.64643(18) 0.65305(17) 0.82634(17) 0.0493(5) Uani 1 1 d . . .
C15 C 0.6549(2) 0.74128(19) 1.01142(16) 0.0536(5) Uani 1 1 d . . .
C16 C 0.6173(3) 0.6382(3) 1.0446(2) 0.0803(8) Uani 1 1 d . . .
H16A H 0.5293 0.6171 1.0125 0.121 Uiso 1 1 calc R . .
H16B H 0.6328 0.6511 1.1199 0.121 Uiso 1 1 calc R . .
H16C H 0.6661 0.5815 1.0223 0.121 Uiso 1 1 calc R . .
C17 C 0.5877(3) 0.8357(3) 1.0554(2) 0.0782(8) Uani 1 1 d . . .
H17A H 0.6169 0.9008 1.0384 0.117 Uiso 1 1 calc R . .
H17B H 0.6056 0.8438 1.1306 0.117 Uiso 1 1 calc R . .
H17C H 0.4984 0.8215 1.0248 0.117 Uiso 1 1 calc R . .
C18 C 0.7978(2) 0.77106(17) 1.05657(16) 0.0492(5) Uani 1 1 d . . .
C19 C 0.98520(18) 0.85272(15) 1.02015(16) 0.0470(5) Uani 1 1 d . . .
C20 C 1.05098(18) 0.84441(15) 0.94239(17) 0.0474(5) Uani 1 1 d . . .
C21 C 1.1754(2) 0.88671(17) 0.9672(2) 0.0578(6) Uani 1 1 d . . .
H21 H 1.2181 0.8817 0.9150 0.069 Uiso 1 1 calc R . .
C22 C 1.2360(2) 0.93663(18) 1.0703(2) 0.0661(7) Uani 1 1 d . . .
H22 H 1.3195 0.9651 1.0874 0.079 Uiso 1 1 calc R . .
C23 C 1.1724(2) 0.94377(18) 1.1465(2) 0.0658(7) Uani 1 1 d . . .
H23 H 1.2139 0.9762 1.2156 0.079 Uiso 1 1 calc R . .
C24 C 1.0483(2) 0.90388(17) 1.12290(18) 0.0588(6) Uani 1 1 d . . .
H24 H 1.0063 0.9110 1.1756 0.071 Uiso 1 1 calc R . .
C25 C 1.0663(2) 0.57198(17) 0.81335(19) 0.0554(5) Uani 1 1 d . . .
C26 C 1.0069(3) 0.46721(19) 0.8285(3) 0.0805(8) Uani 1 1 d . . .
H26A H 0.9841 0.4798 0.8940 0.121 Uiso 1 1 calc R . .
H26B H 1.0663 0.4135 0.8294 0.121 Uiso 1 1 calc R . .
H26C H 0.9329 0.4424 0.7715 0.121 Uiso 1 1 calc R . .
C27 C 1.1038(3) 0.5548(3) 0.7092(2) 0.0878(9) Uani 1 1 d . . .
H27A H 1.0299 0.5322 0.6516 0.132 Uiso 1 1 calc R . .
H27B H 1.1621 0.5002 0.7087 0.132 Uiso 1 1 calc R . .
H27C H 1.1429 0.6211 0.7022 0.132 Uiso 1 1 calc R . .
C28 C 1.1825(2) 0.61254(18) 0.9056(2) 0.0564(5) Uani 1 1 d . . .
C29 C 1.2586(3) 0.6570(2) 1.0919(2) 0.0781(8) Uani 1 1 d . . .
H29A H 1.3152 0.6012 1.0988 0.117 Uiso 1 1 calc R . .
H29B H 1.2256 0.6709 1.1525 0.117 Uiso 1 1 calc R . .
H29C H 1.3031 0.7217 1.0869 0.117 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 0.0436(3) 0.0802(4) 0.0411(3) 0.0079(3) 0.0062(2) 0.0079(3)
S2 0.0437(3) 0.0468(3) 0.0471(3) 0.0109(2) 0.0094(2) 0.0033(2)
O1 0.0766(14) 0.190(3) 0.1040(18) -0.0722(19) 0.0123(13) 0.0052(15)
O2 0.0585(9) 0.0736(11) 0.0539(9) -0.0002(8) -0.0001(7) -0.0048(8)
O3 0.0644(10) 0.1176(15) 0.0547(10) 0.0234(10) 0.0238(8) 0.0322(10)
O4 0.0494(8) 0.0504(8) 0.0729(10) 0.0142(7) 0.0157(7) 0.0075(7)
O5 0.0703(10) 0.0863(12) 0.0463(9) 0.0247(8) 0.0010(8) 0.0101(9)
O6 0.0638(10) 0.0737(10) 0.0666(10) 0.0207(8) 0.0270(8) -0.0012(8)
O7 0.0480(8) 0.0550(8) 0.0487(8) 0.0111(7) 0.0028(6) 0.0100(6)
O8 0.0513(11) 0.1373(19) 0.0924(14) 0.0277(13) 0.0197(10) 0.0045(11)
O9 0.0622(10) 0.0720(11) 0.0685(11) 0.0118(9) 0.0137(8) -0.0027(8)
N1 0.0808(17) 0.117(2) 0.0818(18) 0.0116(15) 0.0092(14) -0.0100(15)
N2 0.0552(13) 0.1176(19) 0.0570(13) 0.0124(13) 0.0145(10) 0.0115(13)
N3 0.0493(13) 0.233(4) 0.0529(14) 0.0163(17) 0.0102(11) -0.0160(17)
N4 0.0499(10) 0.0740(12) 0.0431(10) 0.0048(9) 0.0083(8) -0.0012(9)
N5 0.0373(9) 0.0830(13) 0.0453(10) 0.0145(9) 0.0089(7) 0.0056(8)
N6 0.0463(9) 0.0616(11) 0.0441(9) 0.0130(8) 0.0090(7) 0.0147(8)
N7 0.0455(9) 0.0514(9) 0.0404(9) 0.0082(7) 0.0020(7) 0.0050(7)
N8 0.0383(8) 0.0437(9) 0.0567(10) 0.0045(8) 0.0120(7) 0.0030(7)
C1 0.0619(14) 0.0887(18) 0.0590(15) 0.0080(13) 0.0230(12) 0.0068(13)
C2 0.069(2) 0.113(3) 0.298(7) 0.018(4) 0.048(3) 0.023(2)
C3 0.136(3) 0.154(4) 0.064(2) 0.023(2) 0.019(2) -0.034(3)
C4 0.0610(15) 0.0918(19) 0.0560(15) -0.0017(14) 0.0091(12) 0.0110(13)
C5 0.0463(11) 0.0623(13) 0.0484(12) 0.0052(10) 0.0015(9) 0.0037(10)
C6 0.0389(11) 0.0666(14) 0.0513(13) 0.0109(10) 0.0024(9) 0.0035(9)
C7 0.0421(12) 0.0956(19) 0.0849(19) 0.0238(15) 0.0139(12) 0.0041(12)
C8 0.0366(13) 0.104(2) 0.115(3) 0.0171(19) -0.0024(14) -0.0019(13)
C9 0.0548(16) 0.098(2) 0.082(2) -0.0042(17) -0.0193(14) 0.0080(14)
C10 0.0594(15) 0.0917(19) 0.0539(14) 0.0047(13) -0.0076(11) 0.0127(13)
C11 0.0413(11) 0.0680(14) 0.0512(13) -0.0016(11) 0.0057(9) -0.0008(10)
C12 0.0484(13) 0.0911(19) 0.0740(17) 0.0007(14) 0.0056(12) -0.0139(12)
C13 0.0645(15) 0.0915(19) 0.0629(16) -0.0180(14) 0.0115(12) 0.0019(13)
C14 0.0383(10) 0.0520(12) 0.0546(12) 0.0070(10) 0.0105(9) -0.0017(9)
C15 0.0502(12) 0.0694(14) 0.0437(12) 0.0167(10) 0.0117(9) 0.0141(10)
C16 0.0681(16) 0.101(2) 0.0777(18) 0.0427(16) 0.0133(13) -0.0042(15)
C17 0.0773(17) 0.111(2) 0.0523(14) 0.0153(14) 0.0235(13) 0.0397(16)
C18 0.0539(12) 0.0500(11) 0.0424(11) 0.0085(9) 0.0100(9) 0.0131(9)
C19 0.0464(11) 0.0359(10) 0.0512(12) 0.0060(9) 0.0012(9) 0.0069(8)
C20 0.0456(11) 0.0364(10) 0.0533(12) 0.0084(9) 0.0013(9) 0.0034(8)
C21 0.0477(12) 0.0444(11) 0.0758(16) 0.0128(11) 0.0062(11) 0.0003(9)
C22 0.0504(13) 0.0454(12) 0.0861(19) 0.0073(12) -0.0064(13) -0.0037(10)
C23 0.0633(15) 0.0456(12) 0.0670(16) -0.0025(11) -0.0118(12) 0.0049(10)
C24 0.0619(14) 0.0481(12) 0.0533(13) -0.0007(10) -0.0009(10) 0.0076(10)
C25 0.0497(12) 0.0488(11) 0.0658(14) 0.0029(10) 0.0170(10) 0.0103(9)
C26 0.0702(16) 0.0436(12) 0.115(2) 0.0076(14) 0.0081(15) 0.0046(11)
C27 0.0830(19) 0.099(2) 0.0756(18) -0.0125(16) 0.0301(15) 0.0256(16)
C28 0.0481(12) 0.0505(12) 0.0725(16) 0.0159(11) 0.0154(11) 0.0114(9)
C29 0.0842(18) 0.0683(16) 0.0707(17) 0.0159(13) 0.0009(14) -0.0045(14)

_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 O3 1.4310(17) . ?
S1 O2 1.4317(18) . ?
S1 N5 1.611(2) . ?
S1 C6 1.770(2) . ?
S2 O6 1.4202(16) . ?
S2 O7 1.4391(14) . ?
S2 N8 1.6029(17) . ?
S2 C20 1.776(2) . ?
O1 C4 1.208(3) . ?
O4 C14 1.225(2) . ?
O5 C18 1.217(2) . ?
O8 C28 1.190(3) . ?
O9 C28 1.320(3) . ?
O9 C29 1.459(3) . ?
N1 N2 1.118(3) . ?
N2 N3 1.221(3) . ?
N3 C1 1.464(3) . ?
N4 C4 1.347(3) . ?
N4 C5 1.405(3) . ?
N4 H4 0.8600 . ?
N5 C11 1.479(3) . ?
N5 H5 0.8600 . ?
N6 C14 1.338(3) . ?
N6 C15 1.473(3) . ?
N6 H6 0.8600 . ?
N7 C18 1.359(3) . ?
N7 C19 1.406(3) . ?
N7 H7 0.8600 . ?
N8 C25 1.478(3) . ?
N8 H8 0.8600 . ?
C1 C3 1.496(4) . ?
C1 C4 1.516(4) . ?
C1 C2 1.514(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 C10 1.388(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.371(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.367(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C13 1.523(3) . ?
C11 C12 1.533(3) . ?
C11 C14 1.552(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.529(3) . ?
C15 C17 1.532(3) . ?
C15 C18 1.539(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C24 1.396(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.526(3) . ?
C25 C27 1.532(4) . ?
C25 C28 1.529(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O3 S1 O2 118.86(12) . . ?
O3 S1 N5 110.45(10) . . ?
O2 S1 N5 105.05(10) . . ?
O3 S1 C6 107.45(11) . . ?
O2 S1 C6 107.25(11) . . ?
N5 S1 C6 107.23(10) . . ?
O6 S2 O7 119.25(10) . . ?
O6 S2 N8 109.09(10) . . ?
O7 S2 N8 105.07(9) . . ?
O6 S2 C20 107.37(10) . . ?
O7 S2 C20 107.46(9) . . ?
N8 S2 C20 108.18(9) . . ?
C28 O9 C29 117.2(2) . . ?
N1 N2 N3 173.9(3) . . ?
N2 N3 C1 117.5(2) . . ?
C4 N4 C5 126.0(2) . . ?
C4 N4 H4 117.0 . . ?
C5 N4 H4 117.0 . . ?
C11 N5 S1 130.90(15) . . ?
C11 N5 H5 114.6 . . ?
S1 N5 H5 114.6 . . ?
C14 N6 C15 125.49(18) . . ?
C14 N6 H6 117.3 . . ?
C15 N6 H6 117.3 . . ?
C18 N7 C19 126.51(17) . . ?
C18 N7 H7 116.7 . . ?
C19 N7 H7 116.7 . . ?
C25 N8 S2 127.32(14) . . ?
C25 N8 H8 116.3 . . ?
S2 N8 H8 116.3 . . ?
N3 C1 C3 111.7(3) . . ?
N3 C1 C4 107.2(2) . . ?
C3 C1 C4 110.5(3) . . ?
N3 C1 C2 110.3(3) . . ?
C3 C1 C2 110.2(3) . . ?
C4 C1 C2 106.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 N4 123.9(2) . . ?
O1 C4 C1 120.6(2) . . ?
N4 C4 C1 115.5(2) . . ?
C10 C5 C6 118.8(2) . . ?
C10 C5 N4 121.4(2) . . ?
C6 C5 N4 119.79(18) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 S1 118.40(19) . . ?
C5 C6 S1 120.50(16) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C5 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
N5 C11 C13 107.1(2) . . ?
N5 C11 C12 112.8(2) . . ?
C13 C11 C12 109.5(2) . . ?
N5 C11 C14 109.50(17) . . ?
C13 C11 C14 109.47(19) . . ?
C12 C11 C14 108.52(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 N6 122.8(2) . . ?
O4 C14 C11 121.93(19) . . ?
N6 C14 C11 115.22(19) . . ?
N6 C15 C16 110.8(2) . . ?
N6 C15 C17 105.65(17) . . ?
C16 C15 C17 110.4(2) . . ?
N6 C15 C18 112.58(17) . . ?
C16 C15 C18 109.67(18) . . ?
C17 C15 C18 107.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 N7 123.9(2) . . ?
O5 C18 C15 120.0(2) . . ?
N7 C18 C15 116.11(17) . . ?
C24 C19 C20 118.37(19) . . ?
C24 C19 N7 121.1(2) . . ?
C20 C19 N7 120.47(17) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 S2 117.73(18) . . ?
C19 C20 S2 121.60(15) . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
N8 C25 C26 105.04(18) . . ?
N8 C25 C27 110.3(2) . . ?
C26 C25 C27 110.9(2) . . ?
N8 C25 C28 111.29(17) . . ?
C26 C25 C28 109.3(2) . . ?
C27 C25 C28 110.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C28 O9 123.5(2) . . ?
O8 C28 C25 124.9(2) . . ?
O9 C28 C25 111.60(19) . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
N1 N2 N3 C1 -169(3) . . . . ?
O3 S1 N5 C11 32.9(2) . . . . ?
O2 S1 N5 C11 162.26(18) . . . . ?
C6 S1 N5 C11 -83.9(2) . . . . ?
O6 S2 N8 C25 36.1(2) . . . . ?
O7 S2 N8 C25 165.06(17) . . . . ?
C20 S2 N8 C25 -80.39(19) . . . . ?
N2 N3 C1 C3 -39.1(4) . . . . ?
N2 N3 C1 C4 -160.3(3) . . . . ?
N2 N3 C1 C2 83.8(4) . . . . ?
C5 N4 C4 O1 10.8(5) . . . . ?
C5 N4 C4 C1 -169.6(2) . . . . ?
N3 C1 C4 O1 -161.7(3) . . . . ?
C3 C1 C4 O1 76.4(4) . . . . ?
C2 C1 C4 O1 -43.5(5) . . . . ?
N3 C1 C4 N4 18.7(4) . . . . ?
C3 C1 C4 N4 -103.3(3) . . . . ?
C2 C1 C4 N4 136.9(3) . . . . ?
C4 N4 C5 C10 -43.3(4) . . . . ?
C4 N4 C5 C6 137.2(3) . . . . ?
C10 C5 C6 C7 0.0(4) . . . . ?
N4 C5 C6 C7 179.6(2) . . . . ?
C10 C5 C6 S1 -177.29(19) . . . . ?
N4 C5 C6 S1 2.3(3) . . . . ?
O3 S1 C6 C7 -0.5(2) . . . . ?
O2 S1 C6 C7 -129.4(2) . . . . ?
N5 S1 C6 C7 118.2(2) . . . . ?
O3 S1 C6 C5 176.88(19) . . . . ?
O2 S1 C6 C5 48.0(2) . . . . ?
N5 S1 C6 C5 -64.4(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
S1 C6 C7 C8 178.5(2) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C5 0.5(5) . . . . ?
C6 C5 C10 C9 -0.8(4) . . . . ?
N4 C5 C10 C9 179.6(3) . . . . ?
S1 N5 C11 C13 149.31(17) . . . . ?
S1 N5 C11 C12 28.8(3) . . . . ?
S1 N5 C11 C14 -92.1(2) . . . . ?
C15 N6 C14 O4 -9.4(3) . . . . ?
C15 N6 C14 C11 170.76(19) . . . . ?
N5 C11 C14 O4 -130.4(2) . . . . ?
C13 C11 C14 O4 -13.3(3) . . . . ?
C12 C11 C14 O4 106.1(2) . . . . ?
N5 C11 C14 N6 49.5(2) . . . . ?
C13 C11 C14 N6 166.6(2) . . . . ?
C12 C11 C14 N6 -74.0(2) . . . . ?
C14 N6 C15 C16 -57.2(3) . . . . ?
C14 N6 C15 C17 -176.8(2) . . . . ?
C14 N6 C15 C18 66.0(3) . . . . ?
C19 N7 C18 O5 -0.8(3) . . . . ?
C19 N7 C18 C15 176.01(18) . . . . ?
N6 C15 C18 O5 -163.6(2) . . . . ?
C16 C15 C18 O5 -39.7(3) . . . . ?
C17 C15 C18 O5 80.4(3) . . . . ?
N6 C15 C18 N7 19.4(3) . . . . ?
C16 C15 C18 N7 143.3(2) . . . . ?
C17 C15 C18 N7 -96.6(2) . . . . ?
C18 N7 C19 C24 -34.2(3) . . . . ?
C18 N7 C19 C20 148.1(2) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
N7 C19 C20 C21 177.37(18) . . . . ?
C24 C19 C20 S2 176.58(15) . . . . ?
N7 C19 C20 S2 -5.6(3) . . . . ?
O6 S2 C20 C21 -10.48(19) . . . . ?
O7 S2 C20 C21 -139.90(16) . . . . ?
N8 S2 C20 C21 107.13(17) . . . . ?
O6 S2 C20 C19 172.45(16) . . . . ?
O7 S2 C20 C19 43.02(18) . . . . ?
N8 S2 C20 C19 -69.94(18) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
S2 C20 C21 C22 -176.31(16) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C19 1.5(3) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
N7 C19 C24 C23 -178.47(19) . . . . ?
S2 N8 C25 C26 172.37(18) . . . . ?
S2 N8 C25 C27 -68.1(2) . . . . ?
S2 N8 C25 C28 54.2(3) . . . . ?
C29 O9 C28 O8 -1.3(3) . . . . ?
C29 O9 C28 C25 178.02(19) . . . . ?
N8 C25 C28 O8 -119.6(3) . . . . ?
C26 C25 C28 O8 124.9(3) . . . . ?
C27 C25 C28 O8 3.0(3) . . . . ?
N8 C25 C28 O9 61.1(2) . . . . ?
C26 C25 C28 O9 -54.4(2) . . . . ?
C27 C25 C28 O9 -176.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 931177'
#######################################################################
#
#                 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_C30H38N8O9S2compound5b
#TrackingRef '18854_web_deposit_cif_file_1_Dr.VedavatiG.Puranik_1364291460.sangram12_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Foldamer
_chemical_melting_point          '117-120 degree centigrade'
_chemical_formula_moiety         'C30 H38 N8 O9 S2'
_chemical_formula_sum            'C30 H38 N8 O9 S2'
_chemical_formula_weight         718.80

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   P21

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

_cell_length_a                   12.9152(3)
_cell_length_b                   7.5313(2)
_cell_length_c                   17.4463(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5120(10)
_cell_angle_gamma                90.00
_cell_volume                     1691.71(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2602
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.78

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9163
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_process_details   'Bruker SADABS'


_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13097
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5613
_reflns_number_gt                4509
_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,PyMOL and PLATON'
_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^)+(0.0334P)^2^+0.9431P] 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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_number_reflns         5613
_refine_ls_number_parameters     448
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.053
_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 0.62066(6) 0.67266(14) 0.72672(6) 0.0250(3) Uani 1 1 d . . .
S2 S 0.91773(7) 0.31285(17) 1.22759(5) 0.0325(3) Uani 1 1 d . . .
O1 O 0.6463(3) 0.6876(8) 0.42128(18) 0.0921(16) Uani 1 1 d . . .
O2 O 0.72186(18) 0.7233(4) 0.70471(15) 0.0302(7) Uani 1 1 d . . .
O3 O 0.5818(2) 0.7518(4) 0.79318(16) 0.0336(8) Uani 1 1 d . . .
O4 O 0.47485(16) 0.3538(4) 0.90246(13) 0.0224(6) Uani 1 1 d . . .
O5 O 0.84717(17) 0.3816(4) 0.91940(13) 0.0278(7) Uani 1 1 d . . .
O6 O 0.81127(17) 0.3493(5) 1.20060(13) 0.0358(8) Uani 1 1 d . . .
O7 O 0.9629(2) 0.4032(5) 1.29425(14) 0.0435(9) Uani 1 1 d . . .
O8 O 0.71876(19) -0.0259(4) 1.24681(15) 0.0379(8) Uani 1 1 d . B .
O9 O 0.72580(16) -0.1207(4) 1.12498(13) 0.0280(7) Uani 1 1 d . B .
H9 H 0.6637 -0.1397 1.1278 0.042 Uiso 1 1 calc R . .
N1 N 0.8619(6) 1.0760(14) 0.5896(5) 0.112(4) Uani 1 1 d U . .
N2 N 0.8598(4) 0.9327(15) 0.5730(4) 0.095(4) Uani 1 1 d U . .
N3 N 0.8636(4) 0.7702(11) 0.5618(3) 0.081(2) Uani 1 1 d U . .
N4 N 0.6591(2) 0.6998(7) 0.5523(2) 0.0573(14) Uani 1 1 d . . .
H4 H 0.7046 0.6978 0.5910 0.069 Uiso 1 1 calc R . .
N5 N 0.6257(2) 0.4596(4) 0.74270(17) 0.0177(7) Uani 1 1 d . . .
N6 N 0.64954(19) 0.3772(4) 0.89510(15) 0.0204(7) Uani 1 1 d . . .
H6 H 0.6974 0.3843 0.8636 0.024 Uiso 1 1 calc R . .
N7 N 0.8523(2) 0.3637(5) 1.05050(16) 0.0262(8) Uani 1 1 d . . .
H7' H 0.8126 0.3546 1.0876 0.031 Uiso 1 1 calc R . .
N8 N 0.9249(2) 0.1032(5) 1.24598(17) 0.0334(10) Uani 1 1 d . B .
C1 C 0.8170(4) 0.7082(12) 0.4831(3) 0.082(2) Uani 1 1 d U . .
C2 C 0.8489(4) 0.8284(14) 0.4199(3) 0.137(4) Uani 1 1 d U . .
H2A H 0.9232 0.8279 0.4195 0.205 Uiso 1 1 calc R . .
H2B H 0.8254 0.9471 0.4288 0.205 Uiso 1 1 calc R . .
H2C H 0.8184 0.7868 0.3712 0.205 Uiso 1 1 calc R . .
C3 C 0.8591(4) 0.5202(14) 0.4773(4) 0.116(4) Uani 1 1 d U . .
H3A H 0.8266 0.4634 0.4324 0.174 Uiso 1 1 calc R . .
H3B H 0.8443 0.4541 0.5222 0.174 Uiso 1 1 calc R . .
H3C H 0.9328 0.5246 0.4737 0.174 Uiso 1 1 calc R . .
C4 C 0.6978(3) 0.6995(10) 0.4821(3) 0.073(2) Uani 1 1 d U . .
C5 C 0.5538(3) 0.7031(8) 0.5703(3) 0.0533(16) Uani 1 1 d . . .
C6 C 0.5289(3) 0.7053(6) 0.6473(3) 0.0364(12) Uani 1 1 d . . .
C7 C 0.4268(3) 0.7181(7) 0.6653(3) 0.0463(14) Uani 1 1 d . . .
H7 H 0.4115 0.7245 0.7165 0.056 Uiso 1 1 calc R . .
C8 C 0.3473(3) 0.7216(9) 0.6073(3) 0.076(2) Uani 1 1 d . . .
H8 H 0.2786 0.7324 0.6191 0.091 Uiso 1 1 calc R . .
C9 C 0.3709(4) 0.7088(12) 0.5320(3) 0.108(3) Uani 1 1 d . . .
H9A H 0.3173 0.7049 0.4932 0.130 Uiso 1 1 calc R . .
C10 C 0.4732(3) 0.7016(11) 0.5127(3) 0.092(3) Uani 1 1 d . . .
H10 H 0.4876 0.6959 0.4613 0.110 Uiso 1 1 calc R . .
C11 C 0.5356(2) 0.3777(5) 0.77747(19) 0.0197(8) Uani 1 1 d . . .
H11 H 0.4722 0.4444 0.7620 0.024 Uiso 1 1 calc R . .
C12 C 0.5286(3) 0.1900(6) 0.7420(2) 0.0275(9) Uani 1 1 d . . .
H12A H 0.5163 0.1017 0.7807 0.033 Uiso 1 1 calc R . .
H12B H 0.4732 0.1836 0.7012 0.033 Uiso 1 1 calc R . .
C13 C 0.6350(3) 0.1614(6) 0.7101(2) 0.0318(10) Uani 1 1 d . . .
H13A H 0.6860 0.1208 0.7500 0.038 Uiso 1 1 calc R . .
H13B H 0.6304 0.0757 0.6684 0.038 Uiso 1 1 calc R . .
C14 C 0.6620(3) 0.3436(6) 0.6817(2) 0.0263(10) Uani 1 1 d . . .
H14A H 0.7361 0.3558 0.6777 0.032 Uiso 1 1 calc R . .
H14B H 0.6256 0.3691 0.6322 0.032 Uiso 1 1 calc R . .
C15 C 0.5514(2) 0.3703(5) 0.86456(19) 0.0169(8) Uani 1 1 d . . .
C16 C 0.6832(2) 0.3737(6) 0.97776(19) 0.0203(9) Uani 1 1 d . . .
C17 C 0.6472(3) 0.5420(6) 1.0164(2) 0.0312(11) Uani 1 1 d . . .
H17A H 0.6727 0.6442 0.9909 0.047 Uiso 1 1 calc R . .
H17B H 0.6734 0.5427 1.0694 0.047 Uiso 1 1 calc R . .
H17C H 0.5726 0.5451 1.0131 0.047 Uiso 1 1 calc R . .
C18 C 0.6439(3) 0.2088(6) 1.0160(2) 0.0280(10) Uani 1 1 d . . .
H18A H 0.5694 0.2123 1.0142 0.042 Uiso 1 1 calc R . .
H18B H 0.6719 0.2045 1.0686 0.042 Uiso 1 1 calc R . .
H18C H 0.6653 0.1052 0.9893 0.042 Uiso 1 1 calc R . .
C19 C 0.8032(2) 0.3730(6) 0.9789(2) 0.0202(8) Uani 1 1 d . . .
C20 C 0.9597(2) 0.3671(6) 1.0720(2) 0.0219(9) Uani 1 1 d . . .
C21 C 0.9964(2) 0.3563(6) 1.15048(19) 0.0225(9) Uani 1 1 d . . .
C22 C 1.1032(2) 0.3660(6) 1.1714(2) 0.0272(10) Uani 1 1 d . . .
H22 H 1.1271 0.3601 1.2230 0.033 Uiso 1 1 calc R . .
C23 C 1.1733(2) 0.3843(6) 1.1162(2) 0.0263(9) Uani 1 1 d . . .
H23 H 1.2441 0.3921 1.1304 0.032 Uiso 1 1 calc R . .
C24 C 1.1375(3) 0.3909(6) 1.0401(2) 0.0267(10) Uani 1 1 d . . .
H24 H 1.1847 0.3995 1.0027 0.032 Uiso 1 1 calc R . .
C25 C 1.0327(2) 0.3851(6) 1.0181(2) 0.0214(9) Uani 1 1 d . . .
H25 H 1.0105 0.3933 0.9662 0.026 Uiso 1 1 calc R . .
C26 C 0.8808(3) -0.0207(6) 1.1859(2) 0.0309(11) Uani 1 1 d . B .
H26 H 0.8932 0.0252 1.1349 0.037 Uiso 1 1 calc R . .
C27 C 0.9427(3) -0.1917(7) 1.2016(2) 0.0410(12) Uani 1 1 d D . .
H27A H 0.9533 -0.2555 1.1545 0.049 Uiso 1 1 calc R A 1
H27B H 0.9099 -0.2694 1.2368 0.049 Uiso 1 1 calc R A 1
C28 C 1.0488(4) -0.1077(10) 1.2399(4) 0.0079(13) Uiso 0.50 1 d PD B 1
H28C H 1.0886 -0.1966 1.2698 0.010 Uiso 0.50 1 calc PR B 1
H28D H 1.0909 -0.0625 1.2005 0.010 Uiso 0.50 1 calc PR B 1
C28' C 1.0179(10) -0.1881(17) 1.2644(7) 0.078(4) Uiso 0.50 1 d PD B 2
H28A H 1.0849 -0.2287 1.2499 0.14(6) Uiso 0.50 1 calc PR B 2
H28B H 0.9970 -0.2597 1.3068 0.172 Uiso 0.50 1 calc PR B 2
C30 C 0.7659(3) -0.0528(6) 1.1908(2) 0.0282(11) Uani 1 1 d . . .
C29 C 1.0202(3) 0.0276(7) 1.2865(3) 0.0528(16) Uani 1 1 d D . .
H29A H 1.0745 0.1166 1.2928 0.063 Uiso 1 1 calc R B 1
H29B H 1.0060 -0.0172 1.3367 0.063 Uiso 1 1 calc R B 1

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 0.0172(4) 0.0247(6) 0.0321(6) 0.0090(5) -0.0056(4) -0.0039(4)
S2 0.0164(4) 0.0680(10) 0.0128(5) -0.0048(5) -0.0012(4) -0.0048(5)
O1 0.046(2) 0.192(5) 0.035(2) 0.042(3) -0.0193(16) -0.035(3)
O2 0.0216(13) 0.0323(19) 0.0353(17) 0.0123(14) -0.0063(11) -0.0089(12)
O3 0.0294(15) 0.0257(19) 0.0455(19) -0.0023(15) 0.0024(13) -0.0008(13)
O4 0.0161(12) 0.0321(18) 0.0190(13) 0.0037(13) 0.0004(10) -0.0016(11)
O5 0.0171(12) 0.050(2) 0.0158(14) 0.0009(14) 0.0010(10) -0.0038(13)
O6 0.0177(12) 0.072(3) 0.0177(14) -0.0063(16) 0.0018(10) 0.0022(15)
O7 0.0281(14) 0.086(3) 0.0162(15) -0.0117(17) -0.0027(11) -0.0091(16)
O8 0.0208(14) 0.076(3) 0.0172(16) -0.0081(15) 0.0036(12) -0.0113(14)
O9 0.0146(12) 0.050(2) 0.0194(14) -0.0039(15) -0.0006(10) -0.0006(13)
N1 0.047(4) 0.196(10) 0.090(5) 0.045(7) -0.019(3) -0.020(6)
N2 0.023(2) 0.209(11) 0.049(5) 0.074(7) -0.019(3) -0.038(6)
N3 0.040(3) 0.167(7) 0.035(3) 0.043(4) -0.008(2) -0.040(4)
N4 0.0202(17) 0.118(4) 0.032(2) 0.038(3) -0.0111(15) -0.019(2)
N5 0.0186(15) 0.017(2) 0.0169(18) 0.0044(14) -0.0012(12) 0.0004(12)
N6 0.0149(14) 0.034(2) 0.0118(15) -0.0005(16) -0.0001(11) -0.0004(14)
N7 0.0129(14) 0.051(3) 0.0147(16) -0.0025(18) 0.0008(11) 0.0012(16)
N8 0.0173(17) 0.063(3) 0.0184(19) 0.0071(18) -0.0061(13) -0.0102(16)
C1 0.035(3) 0.178(7) 0.028(3) 0.045(4) -0.015(2) -0.035(4)
C2 0.049(3) 0.318(12) 0.041(3) 0.080(6) -0.013(3) -0.071(5)
C3 0.034(3) 0.244(12) 0.069(5) 0.009(6) -0.006(3) -0.014(5)
C4 0.035(2) 0.143(6) 0.038(3) 0.042(4) -0.014(2) -0.027(3)
C5 0.026(2) 0.084(4) 0.048(3) 0.045(3) -0.010(2) -0.016(3)
C6 0.0207(19) 0.040(3) 0.046(3) 0.027(2) -0.0113(18) -0.0075(19)
C7 0.022(2) 0.048(4) 0.067(3) 0.040(3) -0.008(2) -0.003(2)
C8 0.019(2) 0.131(6) 0.076(4) 0.075(4) -0.006(2) -0.006(3)
C9 0.026(3) 0.222(9) 0.073(4) 0.100(5) -0.023(3) -0.030(4)
C10 0.030(3) 0.184(8) 0.057(4) 0.078(5) -0.021(2) -0.028(4)
C11 0.0158(16) 0.024(2) 0.0188(19) 0.0049(19) -0.0038(13) -0.0014(16)
C12 0.031(2) 0.030(3) 0.021(2) 0.000(2) -0.0034(16) -0.011(2)
C13 0.046(2) 0.026(3) 0.024(2) -0.002(2) 0.0005(18) 0.003(2)
C14 0.0258(19) 0.033(3) 0.019(2) -0.006(2) 0.0002(15) 0.0009(18)
C15 0.0190(17) 0.009(2) 0.021(2) -0.0002(18) -0.0055(14) 0.0025(15)
C16 0.0142(16) 0.032(3) 0.0137(18) -0.0015(19) -0.0036(13) -0.0007(17)
C17 0.023(2) 0.040(3) 0.028(2) -0.009(2) -0.0073(17) 0.0051(19)
C18 0.0185(18) 0.045(3) 0.019(2) 0.008(2) -0.0040(15) -0.0027(18)
C19 0.0147(16) 0.027(2) 0.019(2) -0.0036(19) -0.0023(14) -0.0009(17)
C20 0.0147(16) 0.030(3) 0.020(2) -0.0061(19) -0.0016(14) -0.0015(17)
C21 0.0167(17) 0.036(3) 0.0144(18) -0.0008(19) 0.0003(13) -0.0066(17)
C22 0.0202(18) 0.039(3) 0.021(2) -0.001(2) -0.0076(15) -0.0002(19)
C23 0.0123(16) 0.036(3) 0.030(2) 0.004(2) -0.0038(15) -0.0002(17)
C24 0.0184(18) 0.035(3) 0.027(2) 0.008(2) 0.0008(15) 0.0002(18)
C25 0.0179(17) 0.028(2) 0.0173(19) 0.0013(19) -0.0013(14) -0.0002(17)
C26 0.020(2) 0.056(3) 0.016(2) 0.008(2) 0.0010(16) -0.0073(19)
C27 0.021(2) 0.065(4) 0.036(3) 0.015(3) -0.0019(17) 0.006(2)
C30 0.0158(18) 0.049(3) 0.019(2) 0.007(2) -0.0055(16) -0.0062(18)
C29 0.025(2) 0.075(4) 0.054(3) 0.047(3) -0.022(2) -0.024(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 O3 1.429(3) . ?
S1 O2 1.442(3) . ?
S1 N5 1.629(3) . ?
S1 C6 1.768(4) . ?
S2 O7 1.431(3) . ?
S2 O6 1.444(2) . ?
S2 N8 1.613(4) . ?
S2 C21 1.779(3) . ?
O1 C4 1.211(5) . ?
O4 C15 1.238(4) . ?
O5 C19 1.224(4) . ?
O8 C30 1.208(5) . ?
O9 C30 1.325(4) . ?
O9 H9 0.8200 . ?
N1 N2 1.117(12) . ?
N2 N3 1.241(10) . ?
N3 C1 1.529(8) . ?
N4 C4 1.357(6) . ?
N4 C5 1.421(5) . ?
N4 H4 0.8600 . ?
N5 C14 1.481(5) . ?
N5 C11 1.488(4) . ?
N6 C15 1.337(4) . ?
N6 C16 1.473(4) . ?
N6 H6 0.8600 . ?
N7 C19 1.357(4) . ?
N7 C20 1.409(4) . ?
N7 H7' 0.8600 . ?
N8 C26 1.483(5) . ?
N8 C29 1.483(5) . ?
C1 C2 1.508(8) . ?
C1 C3 1.523(11) . ?
C1 C4 1.540(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 C10 1.390(6) . ?
C5 C6 1.406(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(7) . ?
C9 H9A 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.518(5) . ?
C11 C12 1.543(6) . ?
C11 H11 0.9800 . ?
C12 C13 1.537(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.509(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C18 1.517(6) . ?
C16 C17 1.525(6) . ?
C16 C19 1.547(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C25 1.390(5) . ?
C20 C21 1.416(5) . ?
C21 C22 1.401(4) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C30 1.513(5) . ?
C26 C27 1.529(6) . ?
C26 H26 0.9800 . ?
C27 C28' 1.407(11) . ?
C27 C28 1.607(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.372(8) . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28' C29 1.669(12) . ?
C28' H28A 0.9700 . ?
C28' H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
O3 S1 O2 119.30(18) . . ?
O3 S1 N5 106.48(16) . . ?
O2 S1 N5 106.33(16) . . ?
O3 S1 C6 108.7(2) . . ?
O2 S1 C6 108.67(18) . . ?
N5 S1 C6 106.63(19) . . ?
O7 S2 O6 119.45(18) . . ?
O7 S2 N8 106.89(19) . . ?
O6 S2 N8 106.79(18) . . ?
O7 S2 C21 107.84(17) . . ?
O6 S2 C21 107.71(15) . . ?
N8 S2 C21 107.7(2) . . ?
C30 O9 H9 109.5 . . ?
N1 N2 N3 173.2(9) . . ?
N2 N3 C1 115.1(6) . . ?
C4 N4 C5 128.8(3) . . ?
C4 N4 H4 115.6 . . ?
C5 N4 H4 115.6 . . ?
C14 N5 C11 110.5(3) . . ?
C14 N5 S1 118.0(2) . . ?
C11 N5 S1 117.1(2) . . ?
C15 N6 C16 126.0(3) . . ?
C15 N6 H6 117.0 . . ?
C16 N6 H6 117.0 . . ?
C19 N7 C20 128.6(3) . . ?
C19 N7 H7' 115.7 . . ?
C20 N7 H7' 115.7 . . ?
C26 N8 C29 110.7(4) . . ?
C26 N8 S2 117.6(3) . . ?
C29 N8 S2 120.2(3) . . ?
C2 C1 C3 113.0(7) . . ?
C2 C1 N3 111.2(6) . . ?
C3 C1 N3 103.0(5) . . ?
C2 C1 C4 110.4(5) . . ?
C3 C1 C4 108.7(6) . . ?
N3 C1 C4 110.2(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 N4 125.1(4) . . ?
O1 C4 C1 119.5(5) . . ?
N4 C4 C1 115.4(4) . . ?
C10 C5 C6 118.5(4) . . ?
C10 C5 N4 121.0(4) . . ?
C6 C5 N4 120.5(3) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 S1 115.1(3) . . ?
C5 C6 S1 123.9(3) . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C5 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
N5 C11 C15 112.0(3) . . ?
N5 C11 C12 103.8(3) . . ?
C15 C11 C12 111.6(3) . . ?
N5 C11 H11 109.8 . . ?
C15 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C13 C12 C11 104.4(3) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C12 103.2(3) . . ?
C14 C13 H13A 111.1 . . ?
C12 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
N5 C14 C13 101.9(3) . . ?
N5 C14 H14A 111.4 . . ?
C13 C14 H14A 111.4 . . ?
N5 C14 H14B 111.4 . . ?
C13 C14 H14B 111.4 . . ?
H14A C14 H14B 109.3 . . ?
O4 C15 N6 124.3(3) . . ?
O4 C15 C11 119.2(3) . . ?
N6 C15 C11 116.5(3) . . ?
N6 C16 C18 111.2(3) . . ?
N6 C16 C17 109.9(3) . . ?
C18 C16 C17 111.2(3) . . ?
N6 C16 C19 103.4(3) . . ?
C18 C16 C19 111.2(3) . . ?
C17 C16 C19 109.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 N7 124.7(3) . . ?
O5 C19 C16 121.3(3) . . ?
N7 C19 C16 114.0(3) . . ?
C25 C20 N7 121.9(3) . . ?
C25 C20 C21 117.8(3) . . ?
N7 C20 C21 120.3(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 S2 114.9(3) . . ?
C20 C21 S2 125.1(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
N8 C26 C30 112.6(3) . . ?
N8 C26 C27 103.8(3) . . ?
C30 C26 C27 110.9(4) . . ?
N8 C26 H26 109.8 . . ?
C30 C26 H26 109.8 . . ?
C27 C26 H26 109.8 . . ?
C28' C27 C26 116.2(6) . . ?
C28' C27 C28 32.2(6) . . ?
C26 C27 C28 99.2(4) . . ?
C28' C27 H27A 122.2 . . ?
C26 C27 H27A 111.9 . . ?
C28 C27 H27A 111.9 . . ?
C28' C27 H27B 80.0 . . ?
C26 C27 H27B 111.9 . . ?
C28 C27 H27B 111.9 . . ?
H27A C27 H27B 109.6 . . ?
C29 C28 C27 106.1(4) . . ?
C29 C28 H28C 110.5 . . ?
C27 C28 H28C 110.5 . . ?
C29 C28 H28D 110.5 . . ?
C27 C28 H28D 110.5 . . ?
H28C C28 H28D 108.7 . . ?
C27 C28' C29 101.4(8) . . ?
C27 C28' H28A 111.5 . . ?
C29 C28' H28A 111.5 . . ?
C27 C28' H28B 111.5 . . ?
C29 C28' H28B 111.5 . . ?
H28A C28' H28B 109.3 . . ?
O8 C30 O9 125.4(3) . . ?
O8 C30 C26 125.3(3) . . ?
O9 C30 C26 109.3(3) . . ?
C28 C29 N8 104.8(4) . . ?
C28 C29 C28' 30.8(5) . . ?
N8 C29 C28' 105.3(5) . . ?
C28 C29 H29A 110.8 . . ?
N8 C29 H29A 110.8 . . ?
C28' C29 H29A 134.3 . . ?
C28 C29 H29B 110.8 . . ?
N8 C29 H29B 110.8 . . ?
C28' C29 H29B 82.4 . . ?
H29A C29 H29B 108.9 . . ?

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
N1 N2 N3 C1 -173(8) . . . . ?
O3 S1 N5 C14 178.9(2) . . . . ?
O2 S1 N5 C14 -52.9(3) . . . . ?
C6 S1 N5 C14 62.9(3) . . . . ?
O3 S1 N5 C11 43.1(3) . . . . ?
O2 S1 N5 C11 171.3(2) . . . . ?
C6 S1 N5 C11 -72.9(3) . . . . ?
O7 S2 N8 C26 178.7(3) . . . . ?
O6 S2 N8 C26 49.8(3) . . . . ?
C21 S2 N8 C26 -65.6(3) . . . . ?
O7 S2 N8 C29 -41.4(4) . . . . ?
O6 S2 N8 C29 -170.3(3) . . . . ?
C21 S2 N8 C29 74.2(3) . . . . ?
N2 N3 C1 C2 43.3(9) . . . . ?
N2 N3 C1 C3 164.7(6) . . . . ?
N2 N3 C1 C4 -79.4(7) . . . . ?
C5 N4 C4 O1 -6.2(12) . . . . ?
C5 N4 C4 C1 176.1(6) . . . . ?
C2 C1 C4 O1 42.2(11) . . . . ?
C3 C1 C4 O1 -82.3(8) . . . . ?
N3 C1 C4 O1 165.4(7) . . . . ?
C2 C1 C4 N4 -140.0(7) . . . . ?
C3 C1 C4 N4 95.5(7) . . . . ?
N3 C1 C4 N4 -16.8(9) . . . . ?
C4 N4 C5 C10 1.8(10) . . . . ?
C4 N4 C5 C6 -179.2(6) . . . . ?
C10 C5 C6 C7 -4.4(8) . . . . ?
N4 C5 C6 C7 176.5(5) . . . . ?
C10 C5 C6 S1 169.8(5) . . . . ?
N4 C5 C6 S1 -9.3(7) . . . . ?
O3 S1 C6 C7 -28.7(4) . . . . ?
O2 S1 C6 C7 -160.0(3) . . . . ?
N5 S1 C6 C7 85.7(4) . . . . ?
O3 S1 C6 C5 156.8(4) . . . . ?
O2 S1 C6 C5 25.5(5) . . . . ?
N5 S1 C6 C5 -88.8(4) . . . . ?
C5 C6 C7 C8 2.7(8) . . . . ?
S1 C6 C7 C8 -172.0(4) . . . . ?
C6 C7 C8 C9 1.2(9) . . . . ?
C7 C8 C9 C10 -3.3(11) . . . . ?
C8 C9 C10 C5 1.5(12) . . . . ?
C6 C5 C10 C9 2.3(10) . . . . ?
N4 C5 C10 C9 -178.6(6) . . . . ?
C14 N5 C11 C15 128.6(3) . . . . ?
S1 N5 C11 C15 -92.5(3) . . . . ?
C14 N5 C11 C12 8.0(3) . . . . ?
S1 N5 C11 C12 146.9(2) . . . . ?
N5 C11 C12 C13 17.2(3) . . . . ?
C15 C11 C12 C13 -103.6(3) . . . . ?
C11 C12 C13 C14 -35.8(4) . . . . ?
C11 N5 C14 C13 -30.3(3) . . . . ?
S1 N5 C14 C13 -168.8(2) . . . . ?
C12 C13 C14 N5 39.9(3) . . . . ?
C16 N6 C15 O4 -2.6(6) . . . . ?
C16 N6 C15 C11 179.4(3) . . . . ?
N5 C11 C15 O4 159.8(3) . . . . ?
C12 C11 C15 O4 -84.3(4) . . . . ?
N5 C11 C15 N6 -22.1(5) . . . . ?
C12 C11 C15 N6 93.8(4) . . . . ?
C15 N6 C16 C18 57.2(5) . . . . ?
C15 N6 C16 C17 -66.4(5) . . . . ?
C15 N6 C16 C19 176.5(4) . . . . ?
C20 N7 C19 O5 2.0(7) . . . . ?
C20 N7 C19 C16 -177.4(4) . . . . ?
N6 C16 C19 O5 2.7(5) . . . . ?
C18 C16 C19 O5 122.0(4) . . . . ?
C17 C16 C19 O5 -114.5(4) . . . . ?
N6 C16 C19 N7 -177.9(3) . . . . ?
C18 C16 C19 N7 -58.5(5) . . . . ?
C17 C16 C19 N7 64.9(5) . . . . ?
C19 N7 C20 C25 1.3(7) . . . . ?
C19 N7 C20 C21 179.9(4) . . . . ?
C25 C20 C21 C22 0.8(6) . . . . ?
N7 C20 C21 C22 -177.8(4) . . . . ?
C25 C20 C21 S2 -173.9(3) . . . . ?
N7 C20 C21 S2 7.5(6) . . . . ?
O7 S2 C21 C22 36.2(4) . . . . ?
O6 S2 C21 C22 166.4(3) . . . . ?
N8 S2 C21 C22 -78.8(4) . . . . ?
O7 S2 C21 C20 -148.8(4) . . . . ?
O6 S2 C21 C20 -18.6(4) . . . . ?
N8 S2 C21 C20 96.2(4) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
S2 C21 C22 C23 174.6(4) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C23 C24 C25 C20 -1.9(7) . . . . ?
N7 C20 C25 C24 179.0(4) . . . . ?
C21 C20 C25 C24 0.4(6) . . . . ?
C29 N8 C26 C30 130.2(4) . . . . ?
S2 N8 C26 C30 -86.4(4) . . . . ?
C29 N8 C26 C27 10.2(4) . . . . ?
S2 N8 C26 C27 153.6(3) . . . . ?
N8 C26 C27 C28' 0.9(8) . . . . ?
C30 C26 C27 C28' -120.2(7) . . . . ?
N8 C26 C27 C28 -27.9(4) . . . . ?
C30 C26 C27 C28 -149.1(4) . . . . ?
C28' C27 C28 C29 -85.6(11) . . . . ?
C26 C27 C28 C29 40.0(6) . . . . ?
C26 C27 C28' C29 -9.9(10) . . . . ?
C28 C27 C28' C29 53.4(8) . . . . ?
N8 C26 C30 O8 -19.7(6) . . . . ?
C27 C26 C30 O8 96.1(5) . . . . ?
N8 C26 C30 O9 162.4(3) . . . . ?
C27 C26 C30 O9 -81.8(4) . . . . ?
C27 C28 C29 N8 -34.3(6) . . . . ?
C27 C28 C29 C28' 60.9(9) . . . . ?
C26 N8 C29 C28 16.0(5) . . . . ?
S2 N8 C29 C28 -126.3(4) . . . . ?
C26 N8 C29 C28' -15.9(7) . . . . ?
S2 N8 C29 C28' -158.3(6) . . . . ?
C27 C28' C29 C28 -78.0(10) . . . . ?
C27 C28' C29 N8 15.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.057


_database_code_depnum_ccdc_archive 'CCDC 931178'