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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1012717'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PUBL018_GLOBAL              
;
PROBLEM: The author field is longer than 65 characters.
RESPONSE: It is the exact author list.
;
_vrf_PUBL019_GLOBAL              
;
PROBLEM: The author field is longer than 8 words.
RESPONSE: It is the exact author list.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 N10 O18 S4'
_chemical_formula_weight         1311.38

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                   7.8554(16)
_cell_length_b                   13.428(3)
_cell_length_c                   14.296(3)
_cell_angle_alpha                74.64(3)
_cell_angle_beta                 83.39(3)
_cell_angle_gamma                82.18(3)
_cell_volume                     1435.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4800
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.00

_exptl_crystal_description       neddle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11186
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4800
_reflns_number_gt                3487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0025P)²+0.0002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4800
_refine_ls_number_parameters     466
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.004
_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 -0.1517(2) 0.38472(12) -0.26509(11) 0.0772(9) Uani 1 1 d U . .
S2 S 0.0656(2) -0.14457(13) -0.26589(12) 0.0855(10) Uani 1 1 d U . .
O1 O -0.0847(6) 0.3903(3) -0.1760(3) 0.0833(14) Uani 1 1 d U . .
O1W O 0.0791(8) -0.0818(4) -0.0402(3) 0.1077(19) Uani 1 1 d DU . .
H1WB H 0.086(13) -0.0088(17) -0.050(5) 0.17(4) Uiso 1 1 d D . .
H1WA H 0.067(10) -0.094(5) -0.102(2) 0.12(3) Uiso 1 1 d D . .
O2W O -0.3195(12) 0.1619(7) -0.1008(7) 0.086(2) Uani 0.50 1 d PDU A 1
H2WB H -0.226(12) 0.167(9) -0.151(7) 0.11(5) Uiso 0.50 1 d PD B 1
H2WA H -0.318(16) 0.090(3) -0.065(8) 0.09(4) Uiso 0.50 1 d PD C 1
O2W' O -0.3915(15) 0.1345(8) -0.0212(8) 0.098(3) Uani 0.50 1 d PDU D 2
H2WC H -0.273(8) 0.109(14) -0.011(17) 0.17(9) Uiso 0.50 1 d PD E 2
H2WD H -0.45(2) 0.076(9) -0.01(2) 0.24(13) Uiso 0.50 1 d PD F 2
O2 O -0.3261(5) 0.4372(3) -0.2790(3) 0.0840(14) Uani 1 1 d U . .
O3W O -0.3815(12) -0.0287(7) -0.1253(8) 0.092(3) Uani 0.50 1 d PDU . .
H3WB H -0.325(11) -0.063(6) -0.173(5) 0.05(3) Uiso 0.50 1 d PD . .
H3WA H -0.43(2) -0.080(5) -0.071(6) 0.15(7) Uiso 0.50 1 d PD . .
O3 O -0.1390(6) 0.2802(3) -0.2767(3) 0.0806(14) Uani 1 1 d U . .
O4 O -0.1026(7) -0.1108(4) -0.2200(4) 0.0987(17) Uani 1 1 d U . .
O4W O -0.1716(14) 0.0752(8) -0.1608(7) 0.096(3) Uani 0.50 1 d PDU . .
H4WB H -0.127(15) 0.127(7) -0.215(5) 0.09(4) Uiso 0.50 1 d PD . .
H4WA H -0.21(3) 0.024(10) -0.187(8) 0.18(9) Uiso 0.50 1 d PD . .
O5 O 0.1097(6) -0.2563(3) -0.2371(3) 0.0905(15) Uani 1 1 d U . .
O6 O 0.1990(6) -0.0868(3) -0.2515(3) 0.0875(15) Uani 1 1 d U . .
N1 N -0.4755(7) 0.6887(4) -0.1952(4) 0.0772(15) Uani 1 1 d U . .
N2 N -0.6313(6) 0.5766(4) -0.0987(3) 0.0740(15) Uani 1 1 d U . .
N3 N -0.6822(6) 0.4172(4) -0.1176(3) 0.0749(15) Uani 1 1 d U . .
N4 N -0.7130(7) 0.2601(4) -0.1485(3) 0.0757(15) Uani 1 1 d U . .
N5 N -0.5776(7) 0.1884(4) -0.2591(4) 0.0778(15) Uani 1 1 d U . .
C1 C -0.3439(8) 0.7321(5) -0.2714(4) 0.0820(18) Uani 1 1 d U . .
H1A H -0.2420 0.6821 -0.2685 0.098 Uiso 1 1 calc R . .
H1B H -0.3116 0.7942 -0.2586 0.098 Uiso 1 1 calc R . .
C2 C -0.5288(8) 0.5956(4) -0.1805(5) 0.0768(17) Uani 1 1 d U . .
H2A H -0.4991 0.5509 -0.2211 0.092 Uiso 1 1 calc R . .
C3 C -0.5486(8) 0.7314(5) -0.1200(5) 0.0811(18) Uani 1 1 d U . .
H3A H -0.5333 0.7963 -0.1126 0.097 Uiso 1 1 calc R . .
C4 C -0.6461(9) 0.6623(5) -0.0592(5) 0.0799(17) Uani 1 1 d U . .
H4A H -0.7104 0.6702 -0.0022 0.096 Uiso 1 1 calc R . .
C5 C -0.7078(8) 0.4824(5) -0.0594(4) 0.0731(16) Uani 1 1 d U . .
C6 C -0.8012(7) 0.4617(5) 0.0302(4) 0.0740(16) Uani 1 1 d U . .
H6A H -0.8179 0.5093 0.0682 0.089 Uiso 1 1 calc R . .
C7 C -0.8689(8) 0.3675(5) 0.0613(5) 0.0798(17) Uani 1 1 d U . .
H7A H -0.9322 0.3511 0.1214 0.096 Uiso 1 1 calc R . .
C8 C -0.8437(8) 0.2977(5) 0.0042(4) 0.0769(17) Uani 1 1 d U . .
H8A H -0.8882 0.2340 0.0238 0.092 Uiso 1 1 calc R . .
C9 C -0.7486(8) 0.3279(5) -0.0838(4) 0.0766(17) Uani 1 1 d U . .
C10 C -0.5836(8) 0.2675(5) -0.2185(4) 0.0770(17) Uani 1 1 d U . .
H10A H -0.5100 0.3193 -0.2360 0.092 Uiso 1 1 calc R . .
C11 C -0.7918(9) 0.1723(5) -0.1446(5) 0.0806(18) Uani 1 1 d U . .
H11A H -0.8852 0.1488 -0.1022 0.097 Uiso 1 1 calc R . .
C12 C -0.7088(8) 0.1277(5) -0.2132(5) 0.0809(18) Uani 1 1 d U . .
H12A H -0.7339 0.0678 -0.2273 0.097 Uiso 1 1 calc R . .
C13 C -0.4445(8) 0.1656(5) -0.3340(4) 0.0813(18) Uani 1 1 d U . .
H13A H -0.4032 0.0922 -0.3159 0.098 Uiso 1 1 calc R . .
H13B H -0.3479 0.2042 -0.3357 0.098 Uiso 1 1 calc R . .
C14 C -0.5059(8) 0.1921(4) -0.4339(4) 0.0731(16) Uani 1 1 d U . .
C15 C -0.4533(8) 0.1244(5) -0.4945(5) 0.0789(17) Uani 1 1 d U . .
H15A H -0.3867 0.0619 -0.4707 0.095 Uiso 1 1 calc R . .
C16 C -0.4992(9) 0.1497(5) -0.5882(5) 0.0843(18) Uani 1 1 d U . .
H16A H -0.4634 0.1035 -0.6267 0.101 Uiso 1 1 calc R . .
C17 C -0.5955(8) 0.2405(5) -0.6267(4) 0.0758(17) Uani 1 1 d U . .
C18 C -0.6466(8) 0.3095(5) -0.5688(5) 0.0857(19) Uani 1 1 d U . .
H18A H -0.7107 0.3725 -0.5945 0.103 Uiso 1 1 calc R . .
C19 C -0.6029(9) 0.2858(5) -0.4725(5) 0.0831(18) Uani 1 1 d U . .
H19A H -0.6386 0.3325 -0.4345 0.100 Uiso 1 1 calc R . .
C20 C 0.1230(8) 0.4917(5) -0.3411(5) 0.0782(17) Uani 1 1 d U . .
H20A H 0.1448 0.4809 -0.2764 0.094 Uiso 1 1 calc R . .
C21 C -0.0170(8) 0.4551(4) -0.3633(4) 0.0718(16) Uani 1 1 d U . .
C22 C -0.0578(8) 0.4721(4) -0.4612(4) 0.0730(16) Uani 1 1 d U . .
C23 C -0.2019(8) 0.4354(4) -0.4881(4) 0.0752(16) Uani 1 1 d U . .
H23A H -0.2755 0.3980 -0.4400 0.090 Uiso 1 1 calc R . .
C24 C -0.2341(8) 0.4544(5) -0.5842(4) 0.0794(17) Uani 1 1 d U . .
H24A H -0.3308 0.4312 -0.5999 0.095 Uiso 1 1 calc R . .
C25 C 0.0167(8) -0.1766(5) -0.5336(5) 0.0797(17) Uani 1 1 d U . .
H25A H 0.0184 -0.2322 -0.5611 0.096 Uiso 1 1 calc R . .
C26 C 0.0404(8) -0.1951(5) -0.4344(4) 0.0800(18) Uani 1 1 d U . .
H26A H 0.0575 -0.2631 -0.3969 0.096 Uiso 1 1 calc R . .
C27 C 0.0388(8) -0.1142(5) -0.3915(4) 0.0748(17) Uani 1 1 d U . .
C28 C 0.0109(7) -0.0092(5) -0.4485(4) 0.0735(16) Uani 1 1 d U . .
C29 C 0.0088(8) 0.0775(5) -0.4104(5) 0.0788(17) Uani 1 1 d U . .
H29A H 0.0254 0.0668 -0.3449 0.095 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.446(4) . ?
S1 O1 1.456(4) . ?
S1 O2 1.463(5) . ?
S1 C21 1.792(6) . ?
S2 O6 1.448(4) . ?
S2 O5 1.450(5) . ?
S2 O4 1.476(5) . ?
S2 C27 1.763(6) . ?
O1W H1WB 0.960(10) . ?
O1W H1WA 0.960(10) . ?
O2W H2WB 0.961(10) . ?
O2W H2WA 0.960(10) . ?
O2W H2WC 1.4(2) . ?
O2W' H2WA 1.05(11) . ?
O2W' H2WC 0.960(10) . ?
O2W' H2WD 0.960(10) . ?
O3W H3WB 0.959(10) . ?
O3W H3WA 0.959(10) . ?
O4W H2WB 1.28(11) . ?
O4W H4WB 0.961(10) . ?
O4W H4WA 0.960(10) . ?
N1 C2 1.329(7) . ?
N1 C3 1.382(8) . ?
N1 C1 1.471(8) . ?
N2 C2 1.328(8) . ?
N2 C4 1.397(8) . ?
N2 C5 1.425(7) . ?
N3 C9 1.323(7) . ?
N3 C5 1.341(7) . ?
N4 C10 1.336(8) . ?
N4 C11 1.390(7) . ?
N4 C9 1.441(8) . ?
N5 C10 1.332(8) . ?
N5 C12 1.395(7) . ?
N5 C13 1.472(8) . ?
C1 C17 1.520(8) 2_464 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 C4 1.347(9) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(8) . ?
C6 C7 1.382(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.380(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(8) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.343(9) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.496(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.391(9) . ?
C14 C15 1.407(8) . ?
C15 C16 1.370(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.361(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(9) . ?
C17 C1 1.520(8) 2_464 ?
C18 C19 1.401(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(8) . ?
C20 C24 1.405(8) 2_564 ?
C20 H20A 0.9300 . ?
C21 C22 1.423(8) . ?
C22 C23 1.423(8) . ?
C22 C22 1.460(11) 2_564 ?
C23 C24 1.376(8) . ?
C23 H23A 0.9300 . ?
C24 C20 1.405(8) 2_564 ?
C24 H24A 0.9300 . ?
C25 C29 1.361(8) 2_554 ?
C25 C26 1.403(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.380(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.431(8) . ?
C28 C29 1.408(8) . ?
C28 C28 1.454(12) 2_554 ?
C29 C25 1.361(8) 2_554 ?
C29 H29A 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
O3 S1 O1 113.4(3) . . ?
O3 S1 O2 110.9(3) . . ?
O1 S1 O2 113.9(3) . . ?
O3 S1 C21 106.4(3) . . ?
O1 S1 C21 106.1(3) . . ?
O2 S1 C21 105.4(3) . . ?
O6 S2 O5 113.4(3) . . ?
O6 S2 O4 111.0(3) . . ?
O5 S2 O4 112.6(3) . . ?
O6 S2 C27 108.4(3) . . ?
O5 S2 C27 105.6(3) . . ?
O4 S2 C27 105.3(3) . . ?
H1WB O1W H1WA 107.5(15) . . ?
H2WB O2W H2WA 107.5(16) . . ?
H2WB O2W H2WC 114(10) . . ?
H2WA O2W H2WC 47(10) . . ?
H2WA O2W' H2WC 59(10) . . ?
H2WA O2W' H2WD 77(10) . . ?
H2WC O2W' H2WD 107.7(16) . . ?
H3WB O3W H3WA 107.9(16) . . ?
H2WB O4W H4WB 70(8) . . ?
H2WB O4W H4WA 137(10) . . ?
H4WB O4W H4WA 107.6(16) . . ?
C2 N1 C3 108.3(5) . . ?
C2 N1 C1 125.3(6) . . ?
C3 N1 C1 126.0(5) . . ?
C2 N2 C4 108.6(5) . . ?
C2 N2 C5 124.1(5) . . ?
C4 N2 C5 127.3(5) . . ?
C9 N3 C5 116.3(5) . . ?
C10 N4 C11 108.2(5) . . ?
C10 N4 C9 123.9(5) . . ?
C11 N4 C9 127.6(5) . . ?
C10 N5 C12 108.6(5) . . ?
C10 N5 C13 124.7(5) . . ?
C12 N5 C13 126.4(5) . . ?
N1 C1 C17 113.1(5) . 2_464 ?
N1 C1 H1A 109.0 . . ?
C17 C1 H1A 109.0 2_464 . ?
N1 C1 H1B 109.0 . . ?
C17 C1 H1B 109.0 2_464 . ?
H1A C1 H1B 107.8 . . ?
N2 C2 N1 109.0(5) . . ?
N2 C2 H2A 125.5 . . ?
N1 C2 H2A 125.5 . . ?
C4 C3 N1 107.9(5) . . ?
C4 C3 H3A 126.1 . . ?
N1 C3 H3A 126.1 . . ?
C3 C4 N2 106.3(6) . . ?
C3 C4 H4A 126.9 . . ?
N2 C4 H4A 126.9 . . ?
N3 C5 C6 123.7(5) . . ?
N3 C5 N2 113.9(5) . . ?
C6 C5 N2 122.4(5) . . ?
C5 C6 C7 117.4(6) . . ?
C5 C6 H6A 121.3 . . ?
C7 C6 H6A 121.3 . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 116.1(6) . . ?
C7 C8 H8A 121.9 . . ?
C9 C8 H8A 121.9 . . ?
N3 C9 C8 125.7(6) . . ?
N3 C9 N4 113.7(5) . . ?
C8 C9 N4 120.5(5) . . ?
N5 C10 N4 108.7(5) . . ?
N5 C10 H10A 125.7 . . ?
N4 C10 H10A 125.7 . . ?
C12 C11 N4 107.6(6) . . ?
C12 C11 H11A 126.2 . . ?
N4 C11 H11A 126.2 . . ?
C11 C12 N5 106.8(5) . . ?
C11 C12 H12A 126.6 . . ?
N5 C12 H12A 126.6 . . ?
N5 C13 C14 113.8(5) . . ?
N5 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N5 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 C15 118.0(6) . . ?
C19 C14 C13 122.3(6) . . ?
C15 C14 C13 119.5(5) . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 122.0(6) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 C1 123.0(6) . 2_464 ?
C18 C17 C1 118.5(6) . 2_464 ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C14 C19 C18 119.8(6) . . ?
C14 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C24 120.1(6) . 2_564 ?
C21 C20 H20A 120.0 . . ?
C24 C20 H20A 120.0 2_564 . ?
C20 C21 C22 121.9(5) . . ?
C20 C21 S1 118.1(5) . . ?
C22 C21 S1 120.1(4) . . ?
C21 C22 C23 124.0(5) . . ?
C21 C22 C22 118.1(6) . 2_564 ?
C23 C22 C22 117.9(7) . 2_564 ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C20 120.9(6) . 2_564 ?
C23 C24 H24A 119.6 . . ?
C20 C24 H24A 119.6 2_564 . ?
C29 C25 C26 120.2(6) 2_554 . ?
C29 C25 H25A 119.9 2_554 . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 S2 118.2(5) . . ?
C28 C27 S2 122.0(4) . . ?
C29 C28 C27 123.2(5) . . ?
C29 C28 C28 118.1(7) . 2_554 ?
C27 C28 C28 118.6(7) . 2_554 ?
C25 C29 C28 122.0(6) 2_554 . ?
C25 C29 H29A 119.0 2_554 . ?
C28 C29 H29A 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.002
_refine_diff_density_min         -0.002
_refine_diff_density_rms         0.000
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1012718'
_audit_update_record             
;
2014-10-19 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.910
RESPONSE: The thin crystal with no so good quality and weak diffraction cause the alert.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 N10 O26 S4'
_chemical_formula_weight         1455.51

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                   10.5682(10)
_cell_length_b                   12.4098(10)
_cell_length_c                   13.8043(16)
_cell_angle_alpha                70.117(2)
_cell_angle_beta                 82.636(3)
_cell_angle_gamma                85.850(2)
_cell_volume                     1687.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5423
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9342
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10602
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5423
_reflns_number_gt                4147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+5.5000P] where P=(Fo²+2Fc²)/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         5423
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.31006(12) -0.20798(11) 0.48742(9) 0.0429(3) Uani 1 1 d . . .
S2 S 0.77394(12) 0.41706(12) -0.12102(11) 0.0508(4) Uani 1 1 d . . .
N1 N 0.7528(3) 0.4946(3) 0.2082(3) 0.0347(8) Uani 1 1 d . . .
N2 N 0.6785(3) 0.3379(3) 0.2070(2) 0.0324(8) Uani 1 1 d . . .
N3 N 0.4726(3) 0.2712(3) 0.2538(2) 0.0292(8) Uani 1 1 d . . .
N4 N 0.2635(3) 0.2169(3) 0.3040(2) 0.0299(8) Uani 1 1 d . . .
N5 N 0.1102(3) 0.3017(3) 0.3716(3) 0.0312(8) Uani 1 1 d . . .
C1 C 0.7598(4) 0.6101(4) 0.2136(3) 0.0403(11) Uani 1 1 d . . .
H1A H 0.6732 0.6466 0.2108 0.048 Uiso 1 1 calc R . .
H1B H 0.8147 0.6567 0.1521 0.048 Uiso 1 1 calc R . .
C2 C 0.6481(4) 0.4358(4) 0.2254(3) 0.0318(9) Uani 1 1 d . . .
H2A H 0.5650 0.4594 0.2472 0.038 Uiso 1 1 calc R . .
C3 C 0.8532(4) 0.4312(4) 0.1790(3) 0.0427(11) Uani 1 1 d . . .
H3A H 0.9399 0.4525 0.1627 0.051 Uiso 1 1 calc R . .
C4 C 0.8074(4) 0.3348(4) 0.1779(3) 0.0434(11) Uani 1 1 d . . .
H4A H 0.8550 0.2749 0.1602 0.052 Uiso 1 1 calc R . .
C5 C 0.5913(4) 0.2507(4) 0.2192(3) 0.0310(9) Uani 1 1 d . . .
C6 C 0.6322(4) 0.1534(4) 0.1954(3) 0.0396(11) Uani 1 1 d . . .
H6A H 0.7187 0.1421 0.1710 0.048 Uiso 1 1 calc R . .
C7 C 0.5426(5) 0.0742(4) 0.2085(3) 0.0419(11) Uani 1 1 d . . .
H7A H 0.5666 0.0061 0.1930 0.050 Uiso 1 1 calc R . .
C8 C 0.4181(4) 0.0919(4) 0.2438(3) 0.0355(10) Uani 1 1 d . . .
H8A H 0.3547 0.0377 0.2530 0.043 Uiso 1 1 calc R . .
C9 C 0.3894(4) 0.1916(3) 0.2654(3) 0.0294(9) Uani 1 1 d . . .
C10 C 0.2315(4) 0.3061(4) 0.3365(3) 0.0317(9) Uani 1 1 d . . .
H10A H 0.2877 0.3635 0.3344 0.038 Uiso 1 1 calc R . .
C11 C 0.1558(4) 0.1552(4) 0.3191(4) 0.0482(12) Uani 1 1 d . . .
H11A H 0.1499 0.0873 0.3030 0.058 Uiso 1 1 calc R . .
C12 C 0.0605(4) 0.2084(4) 0.3607(4) 0.0459(12) Uani 1 1 d . . .
H12A H -0.0256 0.1856 0.3791 0.055 Uiso 1 1 calc R . .
C13 C 0.0398(4) 0.3842(4) 0.4152(3) 0.0339(10) Uani 1 1 d . . .
H13A H -0.0514 0.3644 0.4322 0.041 Uiso 1 1 calc R . .
H13B H 0.0452 0.4620 0.3628 0.041 Uiso 1 1 calc R . .
C14 C 0.0926(4) 0.3844(3) 0.5118(3) 0.0295(9) Uani 1 1 d . . .
C15 C 0.0385(4) 0.3188(4) 0.6091(3) 0.0327(9) Uani 1 1 d . . .
H15A H -0.0313 0.2718 0.6153 0.039 Uiso 1 1 calc R . .
C16 C 0.0859(4) 0.3214(4) 0.6975(3) 0.0342(10) Uani 1 1 d . . .
H16A H 0.0477 0.2768 0.7639 0.041 Uiso 1 1 calc R . .
C17 C 0.1882(4) 0.3882(4) 0.6897(3) 0.0314(9) Uani 1 1 d . . .
C18 C 0.2437(4) 0.4523(4) 0.5928(3) 0.0322(9) Uani 1 1 d . . .
H18A H 0.3154 0.4971 0.5868 0.039 Uiso 1 1 calc R . .
C19 C 0.1953(4) 0.4515(4) 0.5047(3) 0.0306(9) Uani 1 1 d . . .
H19A H 0.2327 0.4973 0.4384 0.037 Uiso 1 1 calc R . .
C20 C 0.5649(5) -0.1723(4) 0.4475(3) 0.0461(12) Uani 1 1 d . . .
H20A H 0.5691 -0.2411 0.4313 0.055 Uiso 1 1 calc R . .
C21 C 0.4499(4) -0.1324(4) 0.4806(3) 0.0398(11) Uani 1 1 d . . .
C22 C 0.4442(4) -0.0312(4) 0.5050(3) 0.0347(10) Uani 1 1 d . . .
C23 C 0.3242(5) 0.0151(4) 0.5413(3) 0.0444(12) Uani 1 1 d . . .
H23A H 0.2474 -0.0239 0.5496 0.053 Uiso 1 1 calc R . .
C24 C 0.3216(5) 0.1131(5) 0.5632(4) 0.0499(13) Uani 1 1 d . . .
H24A H 0.2426 0.1429 0.5862 0.060 Uiso 1 1 calc R . .
C25 C 0.6692(4) 0.4974(4) -0.0588(3) 0.0331(10) Uani 1 1 d . . .
C26 C 0.5409(4) 0.4640(3) -0.0215(3) 0.0296(9) Uani 1 1 d . . .
C27 C 0.4910(4) 0.3614(4) -0.0247(3) 0.0327(9) Uani 1 1 d . . .
H27A H 0.5449 0.3117 -0.0523 0.039 Uiso 1 1 calc R . .
C28 C 0.3674(4) 0.3340(4) 0.0109(3) 0.0339(10) Uani 1 1 d . . .
H28A H 0.3359 0.2656 0.0078 0.041 Uiso 1 1 calc R . .
C29 C 0.2867(4) 0.4051(4) 0.0519(3) 0.0358(10) Uani 1 1 d . . .
H29A H 0.2001 0.3856 0.0753 0.043 Uiso 1 1 calc R . .
O1 O 0.2317(4) -0.1290(3) 0.4150(3) 0.0694(12) Uani 1 1 d . . .
O1W O 0.7842(3) -0.0870(3) 0.0826(3) 0.0571(9) Uani 1 1 d . . .
O2 O 0.3548(4) -0.3062(3) 0.4576(3) 0.0771(12) Uani 1 1 d . . .
O2W O 0.7022(3) 0.1050(3) -0.0692(3) 0.0614(10) Uani 1 1 d . . .
O3 O 0.2503(3) -0.2399(3) 0.5916(3) 0.0603(10) Uani 1 1 d . . .
O3W O 0.9259(3) 0.0424(3) 0.1653(3) 0.0657(11) Uani 1 1 d . . .
O4 O 0.8939(4) 0.4729(5) -0.1455(4) 0.0962(17) Uani 1 1 d . . .
O4W O 0.5380(4) -0.1585(3) 0.1431(3) 0.0708(11) Uani 1 1 d . . .
O5 O 0.7172(4) 0.4255(3) -0.2132(3) 0.0679(11) Uani 1 1 d . . .
O5W O 0.4632(4) -0.3598(5) 0.2947(3) 0.0891(15) Uani 1 1 d . . .
O6 O 0.7804(3) 0.3020(3) -0.0500(3) 0.0579(10) Uani 1 1 d . . .
O6W O 0.1438(4) -0.0708(3) 0.2334(3) 0.0662(11) Uani 1 1 d . . .
O7W O 1.0426(4) 0.2184(4) 0.0045(3) 0.0741(12) Uani 1 1 d . . .


_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 1.428(4) . ?
S1 O1 1.440(4) . ?
S1 O2 1.444(4) . ?
S1 C21 1.782(5) . ?
S2 O4 1.435(4) . ?
S2 O6 1.433(4) . ?
S2 O5 1.443(4) . ?
S2 C25 1.770(5) . ?
N1 C2 1.321(5) . ?
N1 C3 1.375(6) . ?
N1 C1 1.468(6) . ?
N2 C2 1.332(5) . ?
N2 C4 1.372(5) . ?
N2 C5 1.425(5) . ?
N3 C5 1.322(5) . ?
N3 C9 1.325(5) . ?
N4 C10 1.336(5) . ?
N4 C11 1.372(6) . ?
N4 C9 1.423(5) . ?
N5 C10 1.310(5) . ?
N5 C12 1.366(6) . ?
N5 C13 1.469(5) . ?
C1 C17 1.513(6) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.328(7) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(6) . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.372(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.372(6) . ?
C8 H8A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.339(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.511(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(6) . ?
C14 C19 1.388(6) . ?
C15 C16 1.389(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(6) . ?
C17 C1 1.513(6) 2_666 ?
C18 C19 1.383(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.362(7) . ?
C20 C24 1.417(7) 2_656 ?
C20 H20A 0.9500 . ?
C21 C22 1.403(6) . ?
C22 C22 1.424(8) 2_656 ?
C22 C23 1.454(6) . ?
C23 C24 1.346(7) . ?
C23 H23A 0.9500 . ?
C24 C20 1.417(7) 2_656 ?
C24 H24A 0.9500 . ?
C25 C29 1.365(6) 2_665 ?
C25 C26 1.426(6) . ?
C26 C26 1.419(8) 2_665 ?
C26 C27 1.429(6) . ?
C27 C28 1.360(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(6) . ?
C28 H28A 0.9500 . ?
C29 C25 1.365(6) 2_665 ?
C29 H29A 0.9500 . ?

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 O1 112.3(3) . . ?
O3 S1 O2 112.4(2) . . ?
O1 S1 O2 112.8(3) . . ?
O3 S1 C21 107.7(2) . . ?
O1 S1 C21 105.6(2) . . ?
O2 S1 C21 105.3(2) . . ?
O4 S2 O6 113.2(3) . . ?
O4 S2 O5 111.8(3) . . ?
O6 S2 O5 113.0(2) . . ?
O4 S2 C25 105.8(2) . . ?
O6 S2 C25 107.3(2) . . ?
O5 S2 C25 105.0(2) . . ?
C2 N1 C3 108.0(4) . . ?
C2 N1 C1 126.0(4) . . ?
C3 N1 C1 125.9(4) . . ?
C2 N2 C4 108.3(4) . . ?
C2 N2 C5 125.1(3) . . ?
C4 N2 C5 126.5(4) . . ?
C5 N3 C9 116.3(4) . . ?
C10 N4 C11 107.6(4) . . ?
C10 N4 C9 124.3(4) . . ?
C11 N4 C9 128.1(4) . . ?
C10 N5 C12 108.8(4) . . ?
C10 N5 C13 125.3(3) . . ?
C12 N5 C13 125.9(4) . . ?
N1 C1 C17 113.8(3) . 2_666 ?
N1 C1 H1A 108.8 . . ?
C17 C1 H1A 108.8 2_666 . ?
N1 C1 H1B 108.8 . . ?
C17 C1 H1B 108.8 2_666 . ?
H1A C1 H1B 107.7 . . ?
N1 C2 N2 108.6(4) . . ?
N1 C2 H2A 125.7 . . ?
N2 C2 H2A 125.7 . . ?
C4 C3 N1 107.9(4) . . ?
C4 C3 H3A 126.0 . . ?
N1 C3 H3A 126.0 . . ?
C3 C4 N2 107.1(4) . . ?
C3 C4 H4A 126.4 . . ?
N2 C4 H4A 126.4 . . ?
N3 C5 C6 124.4(4) . . ?
N3 C5 N2 115.0(4) . . ?
C6 C5 N2 120.5(4) . . ?
C7 C6 C5 116.9(4) . . ?
C7 C6 H6A 121.5 . . ?
C5 C6 H6A 121.5 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C9 C8 C7 116.9(4) . . ?
C9 C8 H8A 121.6 . . ?
C7 C8 H8A 121.6 . . ?
N3 C9 C8 124.8(4) . . ?
N3 C9 N4 114.1(4) . . ?
C8 C9 N4 121.1(4) . . ?
N5 C10 N4 108.9(4) . . ?
N5 C10 H10A 125.5 . . ?
N4 C10 H10A 125.5 . . ?
C12 C11 N4 107.4(4) . . ?
C12 C11 H11A 126.3 . . ?
N4 C11 H11A 126.3 . . ?
C11 C12 N5 107.2(4) . . ?
C11 C12 H12A 126.4 . . ?
N5 C12 H12A 126.4 . . ?
N5 C13 C14 111.4(3) . . ?
N5 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N5 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 C13 120.6(4) . . ?
C19 C14 C13 120.6(4) . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 C1 120.3(4) . 2_666 ?
C16 C17 C1 120.3(4) . 2_666 ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C14 120.8(4) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
C21 C20 C24 121.2(5) . 2_656 ?
C21 C20 H20A 119.4 . . ?
C24 C20 H20A 119.4 2_656 . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 S1 118.9(4) . . ?
C22 C21 S1 121.8(4) . . ?
C21 C22 C22 121.4(5) . 2_656 ?
C21 C22 C23 121.7(4) . . ?
C22 C22 C23 117.0(5) 2_656 . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C20 120.9(5) . 2_656 ?
C23 C24 H24A 119.5 . . ?
C20 C24 H24A 119.5 2_656 . ?
C29 C25 C26 121.1(4) 2_665 . ?
C29 C25 S2 118.0(3) 2_665 . ?
C26 C25 S2 120.9(3) . . ?
C26 C26 C25 118.3(5) 2_665 . ?
C26 C26 C27 118.5(5) 2_665 . ?
C25 C26 C27 123.2(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C25 C29 C28 120.5(4) 2_665 . ?
C25 C29 H29A 119.7 2_665 . ?
C28 C29 H29A 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
C2 N1 C1 C17 104.3(5) . . . 2_666 ?
C3 N1 C1 C17 -79.3(5) . . . 2_666 ?
C3 N1 C2 N2 -0.7(4) . . . . ?
C1 N1 C2 N2 176.2(3) . . . . ?
C4 N2 C2 N1 0.5(4) . . . . ?
C5 N2 C2 N1 178.6(3) . . . . ?
C2 N1 C3 C4 0.7(5) . . . . ?
C1 N1 C3 C4 -176.3(4) . . . . ?
N1 C3 C4 N2 -0.4(5) . . . . ?
C2 N2 C4 C3 0.0(5) . . . . ?
C5 N2 C4 C3 -178.1(4) . . . . ?
C9 N3 C5 C6 -0.1(6) . . . . ?
C9 N3 C5 N2 179.7(3) . . . . ?
C2 N2 C5 N3 -1.5(5) . . . . ?
C4 N2 C5 N3 176.3(4) . . . . ?
C2 N2 C5 C6 178.3(4) . . . . ?
C4 N2 C5 C6 -3.9(6) . . . . ?
N3 C5 C6 C7 0.3(6) . . . . ?
N2 C5 C6 C7 -179.5(4) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C5 N3 C9 C8 -0.2(5) . . . . ?
C5 N3 C9 N4 179.2(3) . . . . ?
C7 C8 C9 N3 0.5(6) . . . . ?
C7 C8 C9 N4 -178.9(4) . . . . ?
C10 N4 C9 N3 -6.5(5) . . . . ?
C11 N4 C9 N3 176.2(4) . . . . ?
C10 N4 C9 C8 172.9(4) . . . . ?
C11 N4 C9 C8 -4.3(6) . . . . ?
C12 N5 C10 N4 -0.9(5) . . . . ?
C13 N5 C10 N4 179.3(3) . . . . ?
C11 N4 C10 N5 0.7(5) . . . . ?
C9 N4 C10 N5 -177.0(3) . . . . ?
C10 N4 C11 C12 -0.1(5) . . . . ?
C9 N4 C11 C12 177.4(4) . . . . ?
N4 C11 C12 N5 -0.4(6) . . . . ?
C10 N5 C12 C11 0.8(5) . . . . ?
C13 N5 C12 C11 -179.4(4) . . . . ?
C10 N5 C13 C14 -62.3(5) . . . . ?
C12 N5 C13 C14 117.9(5) . . . . ?
N5 C13 C14 C15 -95.3(4) . . . . ?
N5 C13 C14 C19 85.5(5) . . . . ?
C19 C14 C15 C16 0.7(6) . . . . ?
C13 C14 C15 C16 -178.6(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C1 -179.5(4) . . . 2_666 ?
C16 C17 C18 C19 1.5(6) . . . . ?
C1 C17 C18 C19 -179.4(4) 2_666 . . . ?
C17 C18 C19 C14 -1.6(6) . . . . ?
C15 C14 C19 C18 0.5(6) . . . . ?
C13 C14 C19 C18 179.8(4) . . . . ?
C24 C20 C21 C22 -0.4(6) 2_656 . . . ?
C24 C20 C21 S1 177.6(3) 2_656 . . . ?
O3 S1 C21 C20 122.6(4) . . . . ?
O1 S1 C21 C20 -117.2(4) . . . . ?
O2 S1 C21 C20 2.5(4) . . . . ?
O3 S1 C21 C22 -59.5(4) . . . . ?
O1 S1 C21 C22 60.7(4) . . . . ?
O2 S1 C21 C22 -179.7(4) . . . . ?
C20 C21 C22 C22 0.6(7) . . . 2_656 ?
S1 C21 C22 C22 -177.2(4) . . . 2_656 ?
C20 C21 C22 C23 -179.6(4) . . . . ?
S1 C21 C22 C23 2.5(6) . . . . ?
C21 C22 C23 C24 -179.3(4) . . . . ?
C22 C22 C23 C24 0.4(7) 2_656 . . . ?
C22 C23 C24 C20 -0.7(7) . . . 2_656 ?
O4 S2 C25 C29 4.3(4) . . . 2_665 ?
O6 S2 C25 C29 125.4(3) . . . 2_665 ?
O5 S2 C25 C29 -114.1(3) . . . 2_665 ?
O4 S2 C25 C26 -178.6(4) . . . . ?
O6 S2 C25 C26 -57.5(4) . . . . ?
O5 S2 C25 C26 63.0(4) . . . . ?
C29 C25 C26 C26 1.2(6) 2_665 . . 2_665 ?
S2 C25 C26 C26 -175.9(4) . . . 2_665 ?
C29 C25 C26 C27 -178.5(4) 2_665 . . . ?
S2 C25 C26 C27 4.4(5) . . . . ?
C26 C26 C27 C28 1.0(6) 2_665 . . . ?
C25 C26 C27 C28 -179.3(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C28 C29 C25 -1.2(6) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c
_database_code_depnum_ccdc_archive 'CCDC 1012719'
_audit_update_record             
;
2014-10-19 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.901
RESPONSE: The thin crystal with no so good quality and weak diffraction cause the alert.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H61 N10 O19.50 S4'
_chemical_formula_weight         1338.41

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'
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'
H H 0.0000 0.0000 '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                   12.2027(15)
_cell_length_b                   13.5862(16)
_cell_length_c                   19.851(2)
_cell_angle_alpha                72.658(3)
_cell_angle_beta                 78.079(3)
_cell_angle_gamma                72.902(3)
_cell_volume                     2977.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9464
_cell_measurement_theta_min      0.91
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1398
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17950
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9464
_reflns_number_gt                5059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+18.0000P] where P=(Fo²+2Fc²)/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         9464
_refine_ls_number_parameters     891
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.011
_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
N1 N 0.2493(5) 0.8810(4) -0.1045(3) 0.0301(14) Uani 1 1 d . . .
N2 N 0.4310(5) 0.8061(4) -0.1044(3) 0.0296(14) Uani 1 1 d . . .
N3 N 0.6154(5) 0.7020(4) -0.1208(3) 0.0282(14) Uani 1 1 d . . .
N4 N 0.7926(4) 0.5878(4) -0.1425(3) 0.0255(13) Uani 1 1 d . . .
N5 N 0.9275(4) 0.4561(4) -0.1656(3) 0.0242(13) Uani 1 1 d . . .
N6 N 0.9362(5) 0.4318(5) 0.3321(3) 0.0364(16) Uani 1 1 d . . .
N7 N 0.8023(5) 0.5672(5) 0.3512(3) 0.0345(15) Uani 1 1 d . . .
N8 N 0.6262(6) 0.6834(5) 0.3678(3) 0.0388(16) Uani 1 1 d . . .
N9 N 0.4409(5) 0.7918(5) 0.3827(3) 0.0385(16) Uani 1 1 d . . .
N10 N 0.2622(5) 0.8721(5) 0.3808(3) 0.0409(17) Uani 1 1 d . . .
S1 S 0.78296(15) 0.49445(16) 0.09635(10) 0.0317(5) Uani 1 1 d . . .
S2 S 0.21837(17) 0.50767(18) 0.40099(11) 0.0427(6) Uani 1 1 d . . .
S3 S 0.18151(19) 0.00510(18) 0.67340(13) 0.0492(6) Uani 1 1 d D . .
S4 S 0.65501(18) 0.11982(18) 0.88218(12) 0.0442(6) Uani 1 1 d D . .
O1 O 0.8889(4) 0.4934(4) 0.0481(3) 0.0443(14) Uani 1 1 d . . .
O1W O 0.4197(6) 0.6026(5) 0.2373(4) 0.086(2) Uani 1 1 d . . .
O2 O 0.7379(4) 0.5900(4) 0.1206(3) 0.0502(15) Uani 1 1 d . . .
O2W O -0.0013(5) 0.7143(4) 0.2986(3) 0.0556(16) Uani 1 1 d . . .
O3 O 0.7925(4) 0.3989(4) 0.1555(3) 0.0475(15) Uani 1 1 d . . .
O3W O 0.5710(7) 0.4048(6) 0.2429(4) 0.101(3) Uani 1 1 d . . .
O4 O 0.2596(5) 0.4090(5) 0.3808(4) 0.0668(19) Uani 1 1 d . . .
O4W O 0.0096(4) 0.2752(4) 0.1965(3) 0.0501(15) Uani 1 1 d . . .
O5 O 0.2129(4) 0.5989(5) 0.3392(3) 0.0517(15) Uani 1 1 d . . .
O5W O 0.9385(6) -0.0585(5) 0.7998(4) 0.083(2) Uani 1 1 d . . .
O6 O 0.1095(4) 0.5177(5) 0.4474(3) 0.067(2) Uani 1 1 d . . .
O6W O 0.3824(7) -0.2431(6) 0.6357(5) 0.110(3) Uani 1 1 d . . .
O7 O 0.0697(5) 0.0712(4) 0.6958(3) 0.0523(15) Uani 1 1 d . A .
O7W O 0.3804(7) 0.0167(6) 0.4831(5) 0.102(3) Uani 1 1 d . . .
O8 O 0.1887(5) -0.1071(4) 0.6997(4) 0.0661(19) Uani 1 1 d . A .
O8W O 0.6060(10) -0.2043(9) 0.6209(7) 0.062(3) Uani 0.50 1 d P . .
O9 O 0.2147(5) 0.0350(5) 0.5963(3) 0.0706(19) Uani 1 1 d . A .
O10 O 0.6576(5) 0.0418(4) 0.9504(3) 0.0605(17) Uani 1 1 d . . .
O11 O 0.7625(5) 0.1016(5) 0.8344(3) 0.0626(18) Uani 1 1 d . . .
O12 O 0.6147(4) 0.2263(4) 0.8888(3) 0.0533(16) Uani 1 1 d . . .
C1 C 0.1316(5) 0.9412(6) -0.0829(4) 0.0359(19) Uani 1 1 d . . .
H1A H 0.0859 0.9632 -0.1219 0.043 Uiso 1 1 calc R . .
H1B H 0.1356 1.0045 -0.0715 0.043 Uiso 1 1 calc R . .
C2 C 0.3434(6) 0.8749(5) -0.0777(4) 0.0315(18) Uani 1 1 d . . .
H2A H 0.3470 0.9119 -0.0460 0.038 Uiso 1 1 calc R . .
C3 C 0.2782(6) 0.8122(6) -0.1476(4) 0.0349(18) Uani 1 1 d . . .
H3A H 0.2284 0.7999 -0.1721 0.042 Uiso 1 1 calc R . .
C4 C 0.3902(6) 0.7668(6) -0.1478(4) 0.0312(17) Uani 1 1 d . . .
H4A H 0.4336 0.7171 -0.1729 0.037 Uiso 1 1 calc R . .
C5 C 0.5475(6) 0.7771(6) -0.0908(4) 0.0313(18) Uani 1 1 d . . .
C6 C 0.5846(6) 0.8255(6) -0.0511(4) 0.0367(19) Uani 1 1 d . . .
H6A H 0.5337 0.8785 -0.0312 0.044 Uiso 1 1 calc R . .
C7 C 0.6993(6) 0.7928(6) -0.0417(4) 0.0349(18) Uani 1 1 d . . .
H7A H 0.7275 0.8232 -0.0147 0.042 Uiso 1 1 calc R . .
C8 C 0.7732(6) 0.7140(6) -0.0728(4) 0.0362(19) Uani 1 1 d . . .
H8A H 0.8515 0.6913 -0.0679 0.043 Uiso 1 1 calc R . .
C9 C 0.7268(6) 0.6711(6) -0.1107(4) 0.0316(17) Uani 1 1 d . . .
C10 C 0.8965(5) 0.5244(5) -0.1266(4) 0.0264(16) Uani 1 1 d . . .
H10A H 0.9385 0.5285 -0.0938 0.032 Uiso 1 1 calc R . .
C11 C 0.7587(6) 0.5575(6) -0.1922(4) 0.0368(19) Uani 1 1 d . . .
H11A H 0.6904 0.5882 -0.2125 0.044 Uiso 1 1 calc R . .
C12 C 0.8422(6) 0.4749(6) -0.2064(4) 0.0325(18) Uani 1 1 d . . .
H12A H 0.8426 0.4369 -0.2384 0.039 Uiso 1 1 calc R . .
C13 C 1.0281(5) 0.3650(5) -0.1594(4) 0.0289(17) Uani 1 1 d . . .
H13A H 1.0932 0.3851 -0.1512 0.035 Uiso 1 1 calc R . .
H13B H 1.0491 0.3425 -0.2034 0.035 Uiso 1 1 calc R . .
C14 C 1.0004(5) 0.2746(5) -0.0984(4) 0.0259(16) Uani 1 1 d . . .
C15 C 1.0299(5) 0.2615(5) -0.0329(4) 0.0287(17) Uani 1 1 d . . .
H15A H 1.0762 0.3017 -0.0279 0.034 Uiso 1 1 calc R . .
C16 C 0.9916(6) 0.1891(6) 0.0259(4) 0.0336(18) Uani 1 1 d . . .
H16A H 1.0110 0.1820 0.0703 0.040 Uiso 1 1 calc R . .
C17 C 0.9249(5) 0.1273(5) 0.0191(4) 0.0295(17) Uani 1 1 d . . .
C18 C 0.8999(6) 0.1382(6) -0.0483(4) 0.0333(18) Uani 1 1 d . . .
H18A H 0.8565 0.0959 -0.0539 0.040 Uiso 1 1 calc R . .
C19 C 0.9374(5) 0.2098(5) -0.1064(4) 0.0305(17) Uani 1 1 d . . .
H19A H 0.9207 0.2150 -0.1512 0.037 Uiso 1 1 calc R . .
C20 C 1.0345(6) 0.3379(6) 0.3430(4) 0.040(2) Uani 1 1 d . . .
H20A H 1.1010 0.3574 0.3499 0.048 Uiso 1 1 calc R . .
H20B H 1.0552 0.3089 0.3016 0.048 Uiso 1 1 calc R . .
C21 C 0.9062(6) 0.5034(6) 0.3678(4) 0.0352(19) Uani 1 1 d . . .
H21A H 0.9488 0.5098 0.3994 0.042 Uiso 1 1 calc R . .
C22 C 0.8523(7) 0.4466(7) 0.2913(4) 0.042(2) Uani 1 1 d . . .
H22A H 0.8527 0.4055 0.2612 0.050 Uiso 1 1 calc R . .
C23 C 0.7690(7) 0.5323(6) 0.3030(4) 0.040(2) Uani 1 1 d . . .
H23A H 0.7013 0.5622 0.2820 0.048 Uiso 1 1 calc R . .
C24 C 0.7369(7) 0.6482(6) 0.3822(4) 0.0371(19) Uani 1 1 d . . .
C25 C 0.7795(7) 0.6877(6) 0.4251(4) 0.045(2) Uani 1 1 d . . .
H25A H 0.8568 0.6640 0.4324 0.054 Uiso 1 1 calc R . .
C26 C 0.7045(7) 0.7626(6) 0.4561(4) 0.043(2) Uani 1 1 d . . .
H26A H 0.7302 0.7902 0.4858 0.052 Uiso 1 1 calc R . .
C27 C 0.5915(7) 0.7978(6) 0.4439(5) 0.047(2) Uani 1 1 d . . .
H27A H 0.5388 0.8475 0.4658 0.056 Uiso 1 1 calc R . .
C28 C 0.5598(6) 0.7571(6) 0.3987(4) 0.0369(19) Uani 1 1 d . . .
C29 C 0.3557(7) 0.8649(6) 0.4076(4) 0.046(2) Uani 1 1 d . . .
H29A H 0.3612 0.9034 0.4379 0.055 Uiso 1 1 calc R . .
C30 C 0.4012(7) 0.7515(7) 0.3388(4) 0.044(2) Uani 1 1 d . . .
H30A H 0.4428 0.7001 0.3148 0.053 Uiso 1 1 calc R . .
C31 C 0.2873(7) 0.8040(7) 0.3388(4) 0.048(2) Uani 1 1 d . . .
H31A H 0.2357 0.7946 0.3141 0.057 Uiso 1 1 calc R . .
C32 C 0.1451(7) 0.9383(6) 0.4033(5) 0.051(2) Uani 1 1 d . . .
H32A H 0.0972 0.9600 0.3655 0.061 Uiso 1 1 calc R . .
H32B H 0.1537 1.0019 0.4122 0.061 Uiso 1 1 calc R . .
C33 C 0.0879(6) 0.8747(6) 0.4700(4) 0.0383(19) Uani 1 1 d . . .
C34 C 0.0211(6) 0.8123(6) 0.4655(4) 0.044(2) Uani 1 1 d . . .
H34A H 0.0042 0.8145 0.4214 0.053 Uiso 1 1 calc R . .
C35 C -0.0214(6) 0.7460(6) 0.5263(4) 0.0380(19) Uani 1 1 d . . .
H35A H -0.0654 0.7028 0.5227 0.046 Uiso 1 1 calc R . .
C36 C 0.0005(6) 0.7429(6) 0.5927(4) 0.0348(18) Uani 1 1 d . . .
C37 C 0.0644(6) 0.8097(6) 0.5969(4) 0.042(2) Uani 1 1 d . . .
H37A H 0.0788 0.8100 0.6410 0.051 Uiso 1 1 calc R . .
C38 C 0.1066(6) 0.8755(6) 0.5361(5) 0.043(2) Uani 1 1 d . . .
H38A H 0.1481 0.9210 0.5395 0.052 Uiso 1 1 calc R . .
C39 C 0.6324(5) 0.4021(5) -0.0274(3) 0.0237(15) Uani 1 1 d . . .
H39A H 0.6545 0.3539 -0.0556 0.028 Uiso 1 1 calc R . .
C40 C 0.7118(5) 0.4134(5) 0.0069(4) 0.0257(16) Uani 1 1 d . . .
H40A H 0.7876 0.3725 0.0028 0.031 Uiso 1 1 calc R . .
C41 C 0.6790(5) 0.4867(5) 0.0482(4) 0.0233(16) Uani 1 1 d . . .
C42 C 0.5687(5) 0.5475(5) 0.0561(3) 0.0226(15) Uani 1 1 d . . .
H42A H 0.5491 0.5954 0.0843 0.027 Uiso 1 1 calc R . .
C43 C 0.4835(5) 0.5372(5) 0.0208(3) 0.0234(15) Uani 1 1 d . . .
C44 C 0.3681(6) 0.5996(6) 0.5266(4) 0.0351(18) Uani 1 1 d . . .
H44A H 0.3456 0.6477 0.5548 0.042 Uiso 1 1 calc R . .
C45 C 0.2899(6) 0.5891(6) 0.4901(4) 0.0337(18) Uani 1 1 d . . .
H45A H 0.2144 0.6309 0.4933 0.040 Uiso 1 1 calc R . .
C46 C 0.3219(6) 0.5171(6) 0.4486(4) 0.0339(18) Uani 1 1 d . . .
C47 C 0.4319(6) 0.4550(6) 0.4425(4) 0.0349(18) Uani 1 1 d . . .
H47A H 0.4520 0.4068 0.4144 0.042 Uiso 1 1 calc R . .
C48 C 0.5162(6) 0.4638(6) 0.4791(4) 0.0313(17) Uani 1 1 d . . .
C49 C 0.2605(10) 0.0476(13) 0.7243(9) 0.041(5) Uani 0.40 1 d PGDU A 1
C50 C 0.2112(8) 0.1218(11) 0.7643(8) 0.038(3) Uani 0.40 1 d PGU A 1
H50A H 0.1325 0.1543 0.7663 0.045 Uiso 0.40 1 calc PR A 1
C51 C 0.2795(10) 0.1473(11) 0.8014(7) 0.057(5) Uani 0.40 1 d PGU A 1
H51A H 0.2465 0.1969 0.8281 0.069 Uiso 0.40 1 calc PR A 1
C52 C 0.3971(10) 0.0986(13) 0.7984(9) 0.046(6) Uani 0.40 1 d PGDU A 1
C57 C 0.4465(8) 0.0244(12) 0.7584(9) 0.038(5) Uani 0.40 1 d PGDU A 1
C58 C 0.3782(11) -0.0011(11) 0.7214(8) 0.049(6) Uani 0.40 1 d PGU A 1
H58A H 0.4112 -0.0508 0.6946 0.059 Uiso 0.40 1 calc PR A 1
C53 C 0.4657(15) 0.1235(17) 0.8374(11) 0.052(6) Uani 0.40 1 d PDU A 1
H53A H 0.4328 0.1724 0.8647 0.062 Uiso 0.40 1 calc PR A 1
C54 C 0.5808(14) 0.0746(19) 0.8341(14) 0.043(6) Uani 0.40 1 d PDU A 1
C55 C 0.6310(12) -0.0011(14) 0.7960(10) 0.040(4) Uani 0.40 1 d PDU A 1
H55A H 0.7093 -0.0346 0.7953 0.048 Uiso 0.40 1 calc PR A 1
C56 C 0.5626(12) -0.0265(13) 0.7588(9) 0.045(5) Uani 0.40 1 d PDU A 1
H56A H 0.5955 -0.0785 0.7338 0.054 Uiso 0.40 1 calc PR A 1
C49A C 0.2958(5) 0.0217(8) 0.7065(5) 0.031(3) Uani 0.60 1 d PGDU A 2
C50A C 0.4081(6) -0.0378(7) 0.6926(5) 0.038(3) Uani 0.60 1 d PGU A 2
H50B H 0.4239 -0.0830 0.6628 0.045 Uiso 0.60 1 calc PR A 2
C51A C 0.4967(5) -0.0296(6) 0.7232(4) 0.025(2) Uani 0.60 1 d PGU A 2
H51B H 0.5718 -0.0694 0.7138 0.031 Uiso 0.60 1 calc PR A 2
C52A C 0.4730(5) 0.0380(7) 0.7677(5) 0.022(3) Uani 0.60 1 d PGDU A 2
C57A C 0.3607(6) 0.0975(7) 0.7817(5) 0.024(3) Uani 0.60 1 d PGDU A 2
C58A C 0.2721(4) 0.0893(6) 0.7510(4) 0.027(3) Uani 0.60 1 d PGU A 2
H58B H 0.1970 0.1291 0.7604 0.032 Uiso 0.60 1 calc PR A 2
C53A C 0.5611(8) 0.0453(9) 0.8000(6) 0.022(3) Uani 0.60 1 d PDU A 2
H53B H 0.6359 0.0039 0.7921 0.026 Uiso 0.60 1 calc PR A 2
C54A C 0.5378(8) 0.1132(11) 0.8432(8) 0.026(3) Uani 0.60 1 d PDU A 2
C55A C 0.4252(9) 0.1756(9) 0.8563(7) 0.031(3) Uani 0.60 1 d PDU A 2
H55B H 0.4099 0.2219 0.8853 0.037 Uiso 0.60 1 calc PR A 2
C56A C 0.3372(8) 0.1677(8) 0.8257(6) 0.034(3) Uani 0.60 1 d PDU A 2
H56B H 0.2625 0.2088 0.8341 0.040 Uiso 0.60 1 calc PR A 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
N1 C2 1.334(8) . ?
N1 C3 1.373(9) . ?
N1 C1 1.476(8) . ?
N2 C2 1.331(9) . ?
N2 C4 1.373(9) . ?
N2 C5 1.419(8) . ?
N3 C5 1.321(9) . ?
N3 C9 1.338(8) . ?
N4 C10 1.345(8) . ?
N4 C11 1.351(9) . ?
N4 C9 1.416(9) . ?
N5 C10 1.306(8) . ?
N5 C12 1.368(8) . ?
N5 C13 1.460(8) . ?
N6 C21 1.295(9) . ?
N6 C22 1.367(9) . ?
N6 C20 1.468(9) . ?
N7 C21 1.351(9) . ?
N7 C23 1.360(9) . ?
N7 C24 1.383(10) . ?
N8 C28 1.312(9) . ?
N8 C24 1.354(9) . ?
N9 C29 1.336(10) . ?
N9 C30 1.381(10) . ?
N9 C28 1.458(9) . ?
N10 C29 1.323(9) . ?
N10 C31 1.355(10) . ?
N10 C32 1.506(10) . ?
S1 O2 1.436(6) . ?
S1 O1 1.440(5) . ?
S1 O3 1.462(5) . ?
S1 C41 1.781(6) . ?
S2 O4 1.432(6) . ?
S2 O6 1.447(6) . ?
S2 O5 1.458(5) . ?
S2 C46 1.779(7) . ?
S3 O8 1.438(6) . ?
S3 O7 1.460(6) . ?
S3 O9 1.463(6) . ?
S3 C49A 1.755(5) . ?
S3 C49 1.833(7) . ?
S4 O12 1.422(5) . ?
S4 O10 1.449(6) . ?
S4 O11 1.455(6) . ?
S4 C54 1.772(8) . ?
S4 C54A 1.796(7) . ?
C1 C17 1.503(9) 2_665 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 C4 1.324(9) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(10) . ?
C6 C7 1.373(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.392(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.363(10) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.333(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.509(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.368(9) . ?
C14 C19 1.388(9) . ?
C15 C16 1.382(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(10) . ?
C17 C1 1.503(9) 2_665 ?
C18 C19 1.363(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C36 1.495(10) 2_666 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9300 . ?
C22 C23 1.346(11) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(11) . ?
C25 C26 1.359(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.367(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.351(11) . ?
C27 H27A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.363(11) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.508(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.369(10) . ?
C33 C38 1.381(11) . ?
C34 C35 1.380(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.383(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.389(10) . ?
C36 C20 1.495(10) 2_666 ?
C37 C38 1.376(11) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.361(9) . ?
C39 C43 1.414(9) 2_665 ?
C39 H39A 0.9300 . ?
C40 C41 1.393(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.362(9) . ?
C42 C43 1.427(9) . ?
C42 H42A 0.9300 . ?
C43 C39 1.414(9) 2_665 ?
C43 C43 1.411(13) 2_665 ?
C44 C45 1.372(10) . ?
C44 C48 1.423(10) 2_666 ?
C44 H44A 0.9300 . ?
C45 C46 1.382(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.363(10) . ?
C47 C48 1.427(9) . ?
C47 H47A 0.9300 . ?
C48 C48 1.392(14) 2_666 ?
C48 C44 1.423(10) 2_666 ?
C49 C50 1.3900 . ?
C49 C58 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C52 C57 1.3900 . ?
C52 C53 1.415(13) . ?
C57 C58 1.3900 . ?
C57 C56 1.382(12) . ?
C58 H58A 0.9300 . ?
C53 C54 1.363(15) . ?
C53 H53A 0.9300 . ?
C54 C55 1.380(14) . ?
C55 C56 1.393(14) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C49A C50A 1.3900 . ?
C49A C58A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A H50B 0.9300 . ?
C51A C52A 1.3900 . ?
C51A H51B 0.9300 . ?
C52A C57A 1.3900 . ?
C52A C53A 1.401(9) . ?
C57A C58A 1.3900 . ?
C57A C56A 1.411(10) . ?
C58A H58B 0.9300 . ?
C53A C54A 1.374(12) . ?
C53A H53B 0.9300 . ?
C54A C55A 1.405(12) . ?
C55A C56A 1.381(12) . ?
C55A H55B 0.9300 . ?
C56A H56B 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
C2 N1 C3 108.8(6) . . ?
C2 N1 C1 124.4(7) . . ?
C3 N1 C1 126.3(6) . . ?
C2 N2 C4 108.6(6) . . ?
C2 N2 C5 126.4(6) . . ?
C4 N2 C5 125.0(6) . . ?
C5 N3 C9 117.1(6) . . ?
C10 N4 C11 109.3(6) . . ?
C10 N4 C9 125.7(6) . . ?
C11 N4 C9 124.9(6) . . ?
C10 N5 C12 108.8(6) . . ?
C10 N5 C13 125.6(6) . . ?
C12 N5 C13 125.0(6) . . ?
C21 N6 C22 109.8(7) . . ?
C21 N6 C20 125.1(6) . . ?
C22 N6 C20 124.3(7) . . ?
C21 N7 C23 108.1(7) . . ?
C21 N7 C24 125.8(7) . . ?
C23 N7 C24 125.9(7) . . ?
C28 N8 C24 115.5(7) . . ?
C29 N9 C30 110.5(7) . . ?
C29 N9 C28 126.0(7) . . ?
C30 N9 C28 123.5(7) . . ?
C29 N10 C31 109.8(7) . . ?
C29 N10 C32 122.1(8) . . ?
C31 N10 C32 127.6(7) . . ?
O2 S1 O1 113.6(3) . . ?
O2 S1 O3 111.9(4) . . ?
O1 S1 O3 112.1(3) . . ?
O2 S1 C41 107.5(3) . . ?
O1 S1 C41 106.5(3) . . ?
O3 S1 C41 104.5(3) . . ?
O4 S2 O6 114.4(4) . . ?
O4 S2 O5 111.8(4) . . ?
O6 S2 O5 110.7(4) . . ?
O4 S2 C46 108.1(4) . . ?
O6 S2 C46 106.5(4) . . ?
O5 S2 C46 104.7(3) . . ?
O8 S3 O7 113.1(4) . . ?
O8 S3 O9 111.7(4) . . ?
O7 S3 O9 112.3(4) . . ?
O8 S3 C49A 103.7(4) . . ?
O7 S3 C49A 112.5(4) . . ?
O9 S3 C49A 102.7(4) . . ?
O8 S3 C49 110.7(6) . . ?
O7 S3 C49 93.7(5) . . ?
O9 S3 C49 114.1(7) . . ?
C49A S3 C49 19.0(5) . . ?
O12 S4 O10 112.8(4) . . ?
O12 S4 O11 113.4(4) . . ?
O10 S4 O11 113.2(4) . . ?
O12 S4 C54 119.2(7) . . ?
O10 S4 C54 103.5(10) . . ?
O11 S4 C54 93.1(8) . . ?
O12 S4 C54A 99.5(5) . . ?
O10 S4 C54A 106.7(6) . . ?
O11 S4 C54A 110.1(5) . . ?
C54 S4 C54A 21.4(5) . . ?
N1 C1 C17 109.9(5) . 2_665 ?
N1 C1 H1A 109.7 . . ?
C17 C1 H1A 109.7 2_665 . ?
N1 C1 H1B 109.7 . . ?
C17 C1 H1B 109.7 2_665 . ?
H1A C1 H1B 108.2 . . ?
N1 C2 N2 107.6(7) . . ?
N1 C2 H2A 126.2 . . ?
N2 C2 H2A 126.2 . . ?
C4 C3 N1 107.3(6) . . ?
C4 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
C3 C4 N2 107.8(7) . . ?
C3 C4 H4A 126.1 . . ?
N2 C4 H4A 126.1 . . ?
N3 C5 C6 124.1(6) . . ?
N3 C5 N2 113.8(6) . . ?
C6 C5 N2 122.1(7) . . ?
C5 C6 C7 117.7(7) . . ?
C5 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C6 C7 C8 119.5(7) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 117.7(7) . . ?
C9 C8 H8A 121.2 . . ?
C7 C8 H8A 121.2 . . ?
N3 C9 C8 123.8(7) . . ?
N3 C9 N4 113.5(6) . . ?
C8 C9 N4 122.7(6) . . ?
N5 C10 N4 107.5(6) . . ?
N5 C10 H10A 126.3 . . ?
N4 C10 H10A 126.3 . . ?
C12 C11 N4 106.5(6) . . ?
C12 C11 H11A 126.7 . . ?
N4 C11 H11A 126.7 . . ?
C11 C12 N5 107.9(6) . . ?
C11 C12 H12A 126.1 . . ?
N5 C12 H12A 126.1 . . ?
N5 C13 C14 109.6(5) . . ?
N5 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N5 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C19 119.4(7) . . ?
C15 C14 C13 119.6(6) . . ?
C19 C14 C13 120.9(6) . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 C1 121.7(7) . 2_665 ?
C18 C17 C1 119.6(6) . 2_665 ?
C19 C18 C17 121.5(7) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C14 119.8(7) . . ?
C18 C19 H19A 120.1 . . ?
C14 C19 H19A 120.1 . . ?
N6 C20 C36 108.0(6) . 2_666 ?
N6 C20 H20A 110.1 . . ?
C36 C20 H20A 110.1 2_666 . ?
N6 C20 H20B 110.1 . . ?
C36 C20 H20B 110.1 2_666 . ?
H20A C20 H20B 108.4 . . ?
N6 C21 N7 108.2(7) . . ?
N6 C21 H21A 125.9 . . ?
N7 C21 H21A 125.9 . . ?
C23 C22 N6 106.7(7) . . ?
C23 C22 H22A 126.6 . . ?
N6 C22 H22A 126.6 . . ?
C22 C23 N7 107.2(7) . . ?
C22 C23 H23A 126.4 . . ?
N7 C23 H23A 126.4 . . ?
N8 C24 C25 123.2(8) . . ?
N8 C24 N7 113.5(6) . . ?
C25 C24 N7 123.3(7) . . ?
C26 C25 C24 117.5(8) . . ?
C26 C25 H25A 121.2 . . ?
C24 C25 H25A 121.2 . . ?
C25 C26 C27 120.5(8) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 117.2(8) . . ?
C28 C27 H27A 121.4 . . ?
C26 C27 H27A 121.4 . . ?
N8 C28 C27 125.9(7) . . ?
N8 C28 N9 113.9(7) . . ?
C27 C28 N9 120.2(7) . . ?
N10 C29 N9 106.9(8) . . ?
N10 C29 H29A 126.6 . . ?
N9 C29 H29A 126.6 . . ?
C31 C30 N9 104.5(8) . . ?
C31 C30 H30A 127.7 . . ?
N9 C30 H30A 127.7 . . ?
N10 C31 C30 108.3(7) . . ?
N10 C31 H31A 125.8 . . ?
C30 C31 H31A 125.8 . . ?
N10 C32 C33 110.0(6) . . ?
N10 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
N10 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C38 119.4(7) . . ?
C34 C33 C32 120.4(8) . . ?
C38 C33 C32 120.1(7) . . ?
C33 C34 C35 120.2(8) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C35 C36 C37 118.4(7) . . ?
C35 C36 C20 120.2(7) . 2_666 ?
C37 C36 C20 121.1(7) . 2_666 ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C37 C38 C33 120.6(7) . . ?
C37 C38 H38A 119.7 . . ?
C33 C38 H38A 119.7 . . ?
C40 C39 C43 120.7(7) . 2_665 ?
C40 C39 H39A 119.6 . . ?
C43 C39 H39A 119.6 2_665 . ?
C39 C40 C41 119.6(6) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C42 C41 C40 122.0(6) . . ?
C42 C41 S1 119.3(5) . . ?
C40 C41 S1 118.5(5) . . ?
C41 C42 C43 119.6(6) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C39 C43 C43 119.6(7) 2_665 2_665 ?
C39 C43 C42 122.0(6) 2_665 . ?
C43 C43 C42 118.4(7) 2_665 . ?
C45 C44 C48 119.4(7) . 2_666 ?
C45 C44 H44A 120.3 . . ?
C48 C44 H44A 120.3 2_666 . ?
C44 C45 C46 120.8(7) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C47 C46 C45 121.1(7) . . ?
C47 C46 S2 119.6(6) . . ?
C45 C46 S2 119.3(6) . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C48 C48 C44 119.8(8) 2_666 2_666 ?
C48 C48 C47 118.9(8) 2_666 . ?
C44 C48 C47 121.3(7) 2_666 . ?
C50 C49 C58 120.0 . . ?
C50 C49 S3 124.9(7) . . ?
C58 C49 S3 115.1(7) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C57 C52 C51 120.0 . . ?
C57 C52 C53 120.3(8) . . ?
C51 C52 C53 119.7(8) . . ?
C52 C57 C58 120.0 . . ?
C52 C57 C56 119.1(8) . . ?
C58 C57 C56 120.9(8) . . ?
C57 C58 C49 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C49 C58 H58A 120.0 . . ?
C54 C53 C52 118.8(9) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
C53 C54 C55 121.8(9) . . ?
C53 C54 S4 113.0(10) . . ?
C55 C54 S4 125.3(10) . . ?
C54 C55 C56 119.1(10) . . ?
C54 C55 H55A 120.4 . . ?
C56 C55 H55A 120.4 . . ?
C57 C56 C55 120.8(10) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C50A C49A C58A 120.0 . . ?
C50A C49A S3 120.4(4) . . ?
C58A C49A S3 119.4(4) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50B 120.0 . . ?
C49A C50A H50B 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51B 120.0 . . ?
C52A C51A H51B 120.0 . . ?
C51A C52A C57A 120.0 . . ?
C51A C52A C53A 120.5(6) . . ?
C57A C52A C53A 119.5(6) . . ?
C58A C57A C52A 120.0 . . ?
C58A C57A C56A 120.0(6) . . ?
C52A C57A C56A 119.9(6) . . ?
C57A C58A C49A 120.0 . . ?
C57A C58A H58B 120.0 . . ?
C49A C58A H58B 120.0 . . ?
C54A C53A C52A 120.4(7) . . ?
C54A C53A H53B 119.8 . . ?
C52A C53A H53B 119.8 . . ?
C53A C54A C55A 120.6(7) . . ?
C53A C54A S4 118.1(7) . . ?
C55A C54A S4 121.3(7) . . ?
C56A C55A C54A 119.5(8) . . ?
C56A C55A H55B 120.2 . . ?
C54A C55A H55B 120.2 . . ?
C55A C56A C57A 120.1(7) . . ?
C55A C56A H56B 120.0 . . ?
C57A C56A H56B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C17 -86.5(8) . . . 2_665 ?
C3 N1 C1 C17 84.6(8) . . . 2_665 ?
C3 N1 C2 N2 1.7(8) . . . . ?
C1 N1 C2 N2 174.1(6) . . . . ?
C4 N2 C2 N1 -1.3(8) . . . . ?
C5 N2 C2 N1 178.9(6) . . . . ?
C2 N1 C3 C4 -1.4(8) . . . . ?
C1 N1 C3 C4 -173.7(6) . . . . ?
N1 C3 C4 N2 0.6(8) . . . . ?
C2 N2 C4 C3 0.4(8) . . . . ?
C5 N2 C4 C3 -179.8(6) . . . . ?
C9 N3 C5 C6 0.8(10) . . . . ?
C9 N3 C5 N2 179.5(6) . . . . ?
C2 N2 C5 N3 175.9(6) . . . . ?
C4 N2 C5 N3 -3.9(10) . . . . ?
C2 N2 C5 C6 -5.3(11) . . . . ?
C4 N2 C5 C6 175.0(7) . . . . ?
N3 C5 C6 C7 -0.5(11) . . . . ?
N2 C5 C6 C7 -179.1(6) . . . . ?
C5 C6 C7 C8 0.6(11) . . . . ?
C6 C7 C8 C9 -1.1(11) . . . . ?
C5 N3 C9 C8 -1.3(10) . . . . ?
C5 N3 C9 N4 177.9(6) . . . . ?
C7 C8 C9 N3 1.5(11) . . . . ?
C7 C8 C9 N4 -177.7(6) . . . . ?
C10 N4 C9 N3 -162.5(6) . . . . ?
C11 N4 C9 N3 15.3(9) . . . . ?
C10 N4 C9 C8 16.8(11) . . . . ?
C11 N4 C9 C8 -165.5(7) . . . . ?
C12 N5 C10 N4 -0.6(7) . . . . ?
C13 N5 C10 N4 -172.5(5) . . . . ?
C11 N4 C10 N5 0.2(7) . . . . ?
C9 N4 C10 N5 178.3(6) . . . . ?
C10 N4 C11 C12 0.2(8) . . . . ?
C9 N4 C11 C12 -177.8(6) . . . . ?
N4 C11 C12 N5 -0.6(8) . . . . ?
C10 N5 C12 C11 0.8(8) . . . . ?
C13 N5 C12 C11 172.7(6) . . . . ?
C10 N5 C13 C14 80.2(8) . . . . ?
C12 N5 C13 C14 -90.4(8) . . . . ?
N5 C13 C14 C15 -95.2(7) . . . . ?
N5 C13 C14 C19 79.6(8) . . . . ?
C19 C14 C15 C16 -4.0(10) . . . . ?
C13 C14 C15 C16 171.0(6) . . . . ?
C14 C15 C16 C17 1.3(11) . . . . ?
C15 C16 C17 C18 1.4(10) . . . . ?
C15 C16 C17 C1 -171.5(6) . . . 2_665 ?
C16 C17 C18 C19 -1.5(10) . . . . ?
C1 C17 C18 C19 171.5(6) 2_665 . . . ?
C17 C18 C19 C14 -1.1(10) . . . . ?
C15 C14 C19 C18 3.8(10) . . . . ?
C13 C14 C19 C18 -171.0(6) . . . . ?
C21 N6 C20 C36 78.0(8) . . . 2_666 ?
C22 N6 C20 C36 -90.6(8) . . . 2_666 ?
C22 N6 C21 N7 -0.2(8) . . . . ?
C20 N6 C21 N7 -170.2(6) . . . . ?
C23 N7 C21 N6 -0.4(8) . . . . ?
C24 N7 C21 N6 174.7(6) . . . . ?
C21 N6 C22 C23 0.7(9) . . . . ?
C20 N6 C22 C23 170.8(6) . . . . ?
N6 C22 C23 N7 -0.9(8) . . . . ?
C21 N7 C23 C22 0.8(8) . . . . ?
C24 N7 C23 C22 -174.3(7) . . . . ?
C28 N8 C24 C25 -1.4(11) . . . . ?
C28 N8 C24 N7 177.3(6) . . . . ?
C21 N7 C24 N8 -165.8(6) . . . . ?
C23 N7 C24 N8 8.5(10) . . . . ?
C21 N7 C24 C25 12.9(11) . . . . ?
C23 N7 C24 C25 -172.9(7) . . . . ?
N8 C24 C25 C26 2.7(12) . . . . ?
N7 C24 C25 C26 -175.9(7) . . . . ?
C24 C25 C26 C27 -1.0(12) . . . . ?
C25 C26 C27 C28 -1.8(12) . . . . ?
C24 N8 C28 C27 -1.7(11) . . . . ?
C24 N8 C28 N9 -179.2(6) . . . . ?
C26 C27 C28 N8 3.3(13) . . . . ?
C26 C27 C28 N9 -179.4(7) . . . . ?
C29 N9 C28 N8 179.4(7) . . . . ?
C30 N9 C28 N8 -0.3(10) . . . . ?
C29 N9 C28 C27 1.8(11) . . . . ?
C30 N9 C28 C27 -177.9(7) . . . . ?
C31 N10 C29 N9 -0.1(9) . . . . ?
C32 N10 C29 N9 173.2(6) . . . . ?
C30 N9 C29 N10 0.2(8) . . . . ?
C28 N9 C29 N10 -179.5(6) . . . . ?
C29 N9 C30 C31 -0.2(8) . . . . ?
C28 N9 C30 C31 179.5(6) . . . . ?
C29 N10 C31 C30 0.0(9) . . . . ?
C32 N10 C31 C30 -172.9(7) . . . . ?
N9 C30 C31 N10 0.1(8) . . . . ?
C29 N10 C32 C33 -84.9(9) . . . . ?
C31 N10 C32 C33 87.2(9) . . . . ?
N10 C32 C33 C34 -88.7(8) . . . . ?
N10 C32 C33 C38 88.6(9) . . . . ?
C38 C33 C34 C35 -3.9(11) . . . . ?
C32 C33 C34 C35 173.4(7) . . . . ?
C33 C34 C35 C36 1.3(11) . . . . ?
C34 C35 C36 C37 1.3(11) . . . . ?
C34 C35 C36 C20 -173.0(7) . . . 2_666 ?
C35 C36 C37 C38 -1.3(11) . . . . ?
C20 C36 C37 C38 172.9(7) 2_666 . . . ?
C36 C37 C38 C33 -1.2(12) . . . . ?
C34 C33 C38 C37 3.8(12) . . . . ?
C32 C33 C38 C37 -173.4(7) . . . . ?
C43 C39 C40 C41 -0.9(10) 2_665 . . . ?
C39 C40 C41 C42 0.6(10) . . . . ?
C39 C40 C41 S1 176.7(5) . . . . ?
O2 S1 C41 C42 -16.9(6) . . . . ?
O1 S1 C41 C42 -139.0(5) . . . . ?
O3 S1 C41 C42 102.2(6) . . . . ?
O2 S1 C41 C40 167.0(5) . . . . ?
O1 S1 C41 C40 44.8(6) . . . . ?
O3 S1 C41 C40 -74.0(6) . . . . ?
C40 C41 C42 C43 -0.5(10) . . . . ?
S1 C41 C42 C43 -176.5(5) . . . . ?
C41 C42 C43 C39 179.7(6) . . . 2_665 ?
C41 C42 C43 C43 0.6(11) . . . 2_665 ?
C48 C44 C45 C46 0.7(10) 2_666 . . . ?
C44 C45 C46 C47 -0.4(11) . . . . ?
C44 C45 C46 S2 -178.9(5) . . . . ?
O4 S2 C46 C47 18.8(7) . . . . ?
O6 S2 C46 C47 142.1(6) . . . . ?
O5 S2 C46 C47 -100.5(6) . . . . ?
O4 S2 C46 C45 -162.6(6) . . . . ?
O6 S2 C46 C45 -39.3(7) . . . . ?
O5 S2 C46 C45 78.0(6) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
S2 C46 C47 C48 178.5(5) . . . . ?
C46 C47 C48 C48 0.2(12) . . . 2_666 ?
C46 C47 C48 C44 -179.7(6) . . . 2_666 ?
O8 S3 C49 C50 -118.4(9) . . . . ?
O7 S3 C49 C50 -2.0(10) . . . . ?
O9 S3 C49 C50 114.5(9) . . . . ?
C49A S3 C49 C50 170(3) . . . . ?
O8 S3 C49 C58 61.1(10) . . . . ?
O7 S3 C49 C58 177.5(8) . . . . ?
O9 S3 C49 C58 -66.0(10) . . . . ?
C49A S3 C49 C58 -10(2) . . . . ?
C58 C49 C50 C51 0.0 . . . . ?
S3 C49 C50 C51 179.5(15) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C57 0.0 . . . . ?
C50 C51 C52 C53 -179(2) . . . . ?
C51 C52 C57 C58 0.0 . . . . ?
C53 C52 C57 C58 179(2) . . . . ?
C51 C52 C57 C56 -177.1(17) . . . . ?
C53 C52 C57 C56 1.7(19) . . . . ?
C52 C57 C58 C49 0.0 . . . . ?
C56 C57 C58 C49 177.1(17) . . . . ?
C50 C49 C58 C57 0.0 . . . . ?
S3 C49 C58 C57 -179.5(14) . . . . ?
C57 C52 C53 C54 1(3) . . . . ?
C51 C52 C53 C54 180(2) . . . . ?
C52 C53 C54 C55 -2(4) . . . . ?
C52 C53 C54 S4 177.0(18) . . . . ?
O12 S4 C54 C53 -30(3) . . . . ?
O10 S4 C54 C53 96(2) . . . . ?
O11 S4 C54 C53 -149(2) . . . . ?
C54A S4 C54 C53 -6(2) . . . . ?
O12 S4 C54 C55 149(2) . . . . ?
O10 S4 C54 C55 -85(3) . . . . ?
O11 S4 C54 C55 30(3) . . . . ?
C54A S4 C54 C55 174(6) . . . . ?
C53 C54 C55 C56 1(4) . . . . ?
S4 C54 C55 C56 -177.9(19) . . . . ?
C52 C57 C56 C55 -3(2) . . . . ?
C58 C57 C56 C55 -179.9(16) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
O8 S3 C49A C50A 55.2(6) . . . . ?
O7 S3 C49A C50A 177.8(4) . . . . ?
O9 S3 C49A C50A -61.3(6) . . . . ?
C49 S3 C49A C50A 169(3) . . . . ?
O8 S3 C49A C58A -120.2(6) . . . . ?
O7 S3 C49A C58A 2.3(8) . . . . ?
O9 S3 C49A C58A 123.3(6) . . . . ?
C49 S3 C49A C58A -6(2) . . . . ?
C58A C49A C50A C51A 0.0 . . . . ?
S3 C49A C50A C51A -175.4(9) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C57A 0.0 . . . . ?
C50A C51A C52A C53A 178.7(11) . . . . ?
C51A C52A C57A C58A 0.0 . . . . ?
C53A C52A C57A C58A -178.8(11) . . . . ?
C51A C52A C57A C56A -178.7(10) . . . . ?
C53A C52A C57A C56A 2.6(11) . . . . ?
C52A C57A C58A C49A 0.0 . . . . ?
C56A C57A C58A C49A 178.7(10) . . . . ?
C50A C49A C58A C57A 0.0 . . . . ?
S3 C49A C58A C57A 175.5(9) . . . . ?
C51A C52A C53A C54A 179.1(11) . . . . ?
C57A C52A C53A C54A -2.1(16) . . . . ?
C52A C53A C54A C55A 1(2) . . . . ?
C52A C53A C54A S4 -179.3(10) . . . . ?
O12 S4 C54A C53A 151.6(12) . . . . ?
O10 S4 C54A C53A -91.0(13) . . . . ?
O11 S4 C54A C53A 32.2(14) . . . . ?
C54 S4 C54A C53A -7(3) . . . . ?
O12 S4 C54A C55A -28.4(15) . . . . ?
O10 S4 C54A C55A 89.1(14) . . . . ?
O11 S4 C54A C55A -147.7(12) . . . . ?
C54 S4 C54A C55A 173(5) . . . . ?
C53A C54A C55A C56A 0(2) . . . . ?
S4 C54A C55A C56A -179.6(11) . . . . ?
C54A C55A C56A C57A 0(2) . . . . ?
C58A C57A C56A C55A 179.8(10) . . . . ?
C52A C57A C56A C55A -1.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.901
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.092


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1012720'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PUBL018_GLOBAL              
;
PROBLEM: The author field is longer than 65 characters.
RESPONSE: It is the exact author list.
;
_vrf_PUBL019_GLOBAL              
;
PROBLEM: The author field is longer than 8 words.
RESPONSE: It is the exact author list.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H68 N11 O18.50 S4'
_chemical_formula_weight         1427.54

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                   14.085(3)
_cell_length_b                   16.457(3)
_cell_length_c                   16.585(3)
_cell_angle_alpha                80.08(3)
_cell_angle_beta                 66.96(3)
_cell_angle_gamma                72.44(3)
_cell_volume                     3366.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11655
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1494
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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       
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22140
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1317
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11655
_reflns_number_gt                5879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/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         11655
_refine_ls_number_parameters     894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.74068(12) -0.09286(10) 0.54555(11) 0.0463(4) Uani 1 1 d . . .
S2 S 1.27596(12) 0.55513(9) 0.66163(10) 0.0430(4) Uani 1 1 d . . .
S3 S 1.61727(12) -0.41889(10) 0.82170(10) 0.0469(4) Uani 1 1 d . . .
S4 S 1.11159(14) 0.21599(10) 0.91785(11) 0.0551(5) Uani 1 1 d . . .
N1 N 1.3097(3) 0.3695(3) 0.4269(3) 0.0383(11) Uani 1 1 d . . .
N2 N 1.4688(3) 0.2832(3) 0.4021(3) 0.0371(11) Uani 1 1 d . . .
N3 N 1.6410(4) 0.2124(3) 0.3967(3) 0.0393(12) Uani 1 1 d . . .
N4 N 1.8121(4) 0.1504(3) 0.3984(3) 0.0413(12) Uani 1 1 d . . .
N5 N 1.9034(4) 0.2008(3) 0.4491(3) 0.0429(12) Uani 1 1 d . . .
N6 N 1.5453(4) 0.3142(3) 0.8763(3) 0.0473(13) Uani 1 1 d . . .
N7 N 1.3865(3) 0.3986(3) 0.8944(3) 0.0380(11) Uani 1 1 d . . .
N8 N 1.2152(3) 0.4657(3) 0.8936(3) 0.0370(11) Uani 1 1 d . . .
N9 N 1.0413(3) 0.5232(3) 0.8933(3) 0.0367(11) Uani 1 1 d . . .
N10 N 0.9474(3) 0.4683(3) 0.8492(3) 0.0400(12) Uani 1 1 d . . .
N11 N 1.7182(6) -0.0562(4) 0.8673(4) 0.0767(19) Uani 1 1 d . . .
O1 O 1.7026(3) -0.1192(3) 0.4854(3) 0.0561(12) Uani 1 1 d . . .
O1W O 1.0265(4) 0.7276(3) 0.7546(3) 0.0702(14) Uani 1 1 d . . .
O2 O 1.8511(3) -0.0858(3) 0.5043(3) 0.0652(13) Uani 1 1 d . . .
O2W O 0.8684(6) 0.1973(5) 0.9026(5) 0.048(2) Uani 0.50 1 d P . .
O3 O 1.7206(4) -0.1465(3) 0.6291(3) 0.0600(12) Uani 1 1 d . . .
O3W O 0.9371(5) 0.1466(3) 1.1619(4) 0.0959(18) Uani 1 1 d . . .
O4 O 1.3038(3) 0.5842(2) 0.5682(3) 0.0584(12) Uani 1 1 d . . .
O4W O 0.9986(4) 0.0389(4) 0.7916(4) 0.0978(18) Uani 1 1 d . . .
O5 O 1.3170(3) 0.5954(3) 0.7088(3) 0.0555(12) Uani 1 1 d . . .
O5W O 1.1697(5) 0.1233(3) 0.7050(3) 0.0896(18) Uani 1 1 d . . .
O6 O 1.1611(3) 0.5597(2) 0.7058(3) 0.0514(11) Uani 1 1 d . . .
O6W O 1.8461(4) -0.2774(3) 0.7083(3) 0.0712(14) Uani 1 1 d . . .
O7 O 1.6068(4) -0.4693(3) 0.9052(3) 0.0691(14) Uani 1 1 d . . .
O8 O 1.7232(3) -0.4020(3) 0.7770(3) 0.0586(12) Uani 1 1 d . . .
O9 O 1.5842(3) -0.4538(3) 0.7645(3) 0.0585(12) Uani 1 1 d . . .
O10 O 1.1553(4) 0.2651(3) 0.9538(3) 0.0772(15) Uani 1 1 d . . .
O11 O 1.1186(4) 0.2470(3) 0.8282(3) 0.0679(14) Uani 1 1 d . . .
O12 O 1.0030(4) 0.2109(3) 0.9767(3) 0.0708(14) Uani 1 1 d . . .
O13 O 1.5979(7) 0.0727(4) 0.8952(5) 0.156(4) Uani 1 1 d . . .
C1 C 1.3711(4) 0.2922(4) 0.3995(4) 0.0402(14) Uani 1 1 d . . .
H1A H 1.3502 0.2519 0.3818 0.048 Uiso 1 1 calc R . .
C2 C 1.3693(4) 0.4112(4) 0.4481(4) 0.0416(14) Uani 1 1 d . . .
H2A H 1.3457 0.4656 0.4688 0.050 Uiso 1 1 calc R . .
C3 C 1.4683(4) 0.3573(4) 0.4326(4) 0.0415(14) Uani 1 1 d . . .
H3A H 1.5251 0.3678 0.4409 0.050 Uiso 1 1 calc R . .
C4 C 1.5567(4) 0.2081(3) 0.3798(3) 0.0366(13) Uani 1 1 d . . .
C5 C 1.5518(5) 0.1390(4) 0.3455(4) 0.0459(15) Uani 1 1 d . . .
H5A H 1.4911 0.1392 0.3356 0.055 Uiso 1 1 calc R . .
C6 C 1.6416(5) 0.0689(4) 0.3264(4) 0.0504(16) Uani 1 1 d . . .
H6A H 1.6411 0.0211 0.3039 0.061 Uiso 1 1 calc R . .
C7 C 1.7317(5) 0.0711(4) 0.3410(4) 0.0452(15) Uani 1 1 d . . .
H7A H 1.7932 0.0262 0.3272 0.054 Uiso 1 1 calc R . .
C8 C 1.7254(4) 0.1436(4) 0.3772(4) 0.0400(14) Uani 1 1 d . . .
C9 C 1.8140(4) 0.2181(4) 0.4323(4) 0.0436(15) Uani 1 1 d . . .
H9A H 1.7610 0.2692 0.4424 0.052 Uiso 1 1 calc R . .
C10 C 1.9065(5) 0.0869(4) 0.3935(4) 0.0536(17) Uani 1 1 d . . .
H10A H 1.9267 0.0332 0.3721 0.064 Uiso 1 1 calc R . .
C11 C 1.9629(5) 0.1178(4) 0.4254(4) 0.0534(17) Uani 1 1 d . . .
H11A H 2.0284 0.0894 0.4305 0.064 Uiso 1 1 calc R . .
C12 C 1.9330(5) 0.2601(4) 0.4897(4) 0.0519(17) Uani 1 1 d . . .
H12A H 1.9227 0.3164 0.4600 0.062 Uiso 1 1 calc R . .
H12B H 2.0078 0.2391 0.4828 0.062 Uiso 1 1 calc R . .
C13 C 1.8648(4) 0.2660(4) 0.5863(4) 0.0430(15) Uani 1 1 d . . .
C14 C 1.8783(5) 0.1983(4) 0.6473(4) 0.0538(17) Uani 1 1 d . . .
H14A H 1.9324 0.1489 0.6288 0.065 Uiso 1 1 calc R . .
C15 C 1.8124(5) 0.2030(4) 0.7355(5) 0.0590(18) Uani 1 1 d . . .
H15A H 1.8219 0.1562 0.7746 0.071 Uiso 1 1 calc R . .
C16 C 1.7316(5) 0.2775(4) 0.7661(4) 0.0470(15) Uani 1 1 d . . .
C17 C 1.7211(4) 0.3462(4) 0.7054(4) 0.0482(16) Uani 1 1 d . . .
H17A H 1.6708 0.3972 0.7246 0.058 Uiso 1 1 calc R . .
C18 C 1.7843(5) 0.3403(4) 0.6167(4) 0.0461(15) Uani 1 1 d . . .
H18A H 1.7729 0.3862 0.5771 0.055 Uiso 1 1 calc R . .
C19 C 1.6615(4) 0.2838(4) 0.8637(4) 0.0553(18) Uani 1 1 d . . .
H19A H 1.6751 0.2282 0.8942 0.066 Uiso 1 1 calc R . .
H19B H 1.6800 0.3231 0.8890 0.066 Uiso 1 1 calc R . .
C20 C 1.4861(4) 0.3940(4) 0.8906(4) 0.0450(15) Uani 1 1 d . . .
H20A H 1.5090 0.4391 0.8969 0.054 Uiso 1 1 calc R . .
C21 C 1.4837(5) 0.2650(4) 0.8708(4) 0.0570(18) Uani 1 1 d . . .
H21A H 1.5060 0.2070 0.8616 0.068 Uiso 1 1 calc R . .
C22 C 1.3840(5) 0.3177(4) 0.8816(4) 0.0516(16) Uani 1 1 d . . .
H22A H 1.3260 0.3025 0.8806 0.062 Uiso 1 1 calc R . .
C23 C 1.2986(4) 0.4742(4) 0.9089(4) 0.0398(14) Uani 1 1 d . . .
C24 C 1.3027(5) 0.5474(4) 0.9392(3) 0.0420(14) Uani 1 1 d . . .
H24A H 1.3616 0.5492 0.9506 0.050 Uiso 1 1 calc R . .
C25 C 1.2135(5) 0.6173(4) 0.9511(4) 0.0494(16) Uani 1 1 d . . .
H25A H 1.2123 0.6678 0.9699 0.059 Uiso 1 1 calc R . .
C26 C 1.1262(5) 0.6108(4) 0.9345(4) 0.0455(15) Uani 1 1 d . . .
H26A H 1.0664 0.6568 0.9414 0.055 Uiso 1 1 calc R . .
C27 C 1.1313(4) 0.5340(4) 0.9074(3) 0.0382(14) Uani 1 1 d . . .
C28 C 1.0424(4) 0.4549(4) 0.8577(3) 0.0393(14) Uani 1 1 d . . .
H28A H 1.0992 0.4067 0.8418 0.047 Uiso 1 1 calc R . .
C29 C 0.9427(4) 0.5818(4) 0.9068(4) 0.0431(15) Uani 1 1 d . . .
H29A H 0.9207 0.6346 0.9304 0.052 Uiso 1 1 calc R . .
C30 C 0.8844(5) 0.5481(4) 0.8793(4) 0.0436(15) Uani 1 1 d . . .
H30A H 0.8154 0.5736 0.8804 0.052 Uiso 1 1 calc R . .
C31 C 0.9182(5) 0.4116(4) 0.8062(4) 0.0441(15) Uani 1 1 d . . .
H31A H 0.8431 0.4324 0.8143 0.053 Uiso 1 1 calc R . .
H31B H 0.9301 0.3542 0.8333 0.053 Uiso 1 1 calc R . .
C32 C 0.9857(4) 0.4100(4) 0.7080(4) 0.0363(13) Uani 1 1 d . . .
C33 C 1.0334(4) 0.3330(4) 0.6672(4) 0.0438(15) Uani 1 1 d . . .
H33A H 1.0209 0.2825 0.6990 0.053 Uiso 1 1 calc R . .
C34 C 1.0995(5) 0.3313(4) 0.5790(4) 0.0449(15) Uani 1 1 d . . .
H34A H 1.1308 0.2793 0.5528 0.054 Uiso 1 1 calc R . .
C35 C 1.1198(4) 0.4061(4) 0.5292(4) 0.0382(14) Uani 1 1 d . . .
C36 C 1.0702(4) 0.4830(4) 0.5698(4) 0.0425(15) Uani 1 1 d . . .
H36A H 1.0815 0.5336 0.5375 0.051 Uiso 1 1 calc R . .
C37 C 1.0040(4) 0.4855(4) 0.6577(4) 0.0423(14) Uani 1 1 d . . .
H37A H 0.9716 0.5377 0.6835 0.051 Uiso 1 1 calc R . .
C38 C 1.1963(4) 0.4027(4) 0.4341(4) 0.0457(15) Uani 1 1 d . . .
H38A H 1.1800 0.3663 0.4038 0.055 Uiso 1 1 calc R . .
H38B H 1.1861 0.4595 0.4056 0.055 Uiso 1 1 calc R . .
C39 C 1.6594(4) 0.0129(3) 0.5761(4) 0.0391(14) Uani 1 1 d . . .
C40 C 1.6949(5) 0.0681(4) 0.6072(4) 0.0495(16) Uani 1 1 d . . .
H40A H 1.7618 0.0505 0.6121 0.059 Uiso 1 1 calc R . .
C41 C 1.6290(5) 0.1498(4) 0.6309(4) 0.0478(16) Uani 1 1 d . . .
H41A H 1.6528 0.1855 0.6522 0.057 Uiso 1 1 calc R . .
C42 C 1.5290(4) 0.1790(4) 0.6233(4) 0.0366(13) Uani 1 1 d . . .
C43 C 1.4936(4) 0.1233(3) 0.5936(4) 0.0411(14) Uani 1 1 d . . .
H43A H 1.4264 0.1411 0.5893 0.049 Uiso 1 1 calc R . .
C44 C 1.5579(5) 0.0407(4) 0.5703(4) 0.0432(15) Uani 1 1 d . . .
H44A H 1.5328 0.0044 0.5510 0.052 Uiso 1 1 calc R . .
C45 C 1.4627(4) 0.2700(4) 0.6415(4) 0.0381(14) Uani 1 1 d . . .
C46 C 1.5124(5) 0.3355(4) 0.6310(4) 0.0450(15) Uani 1 1 d . . .
H46A H 1.5861 0.3216 0.6160 0.054 Uiso 1 1 calc R . .
C47 C 1.4545(4) 0.4211(4) 0.6424(4) 0.0464(16) Uani 1 1 d . . .
H47A H 1.4889 0.4626 0.6381 0.056 Uiso 1 1 calc R . .
C48 C 1.3440(4) 0.4436(3) 0.6604(3) 0.0369(13) Uani 1 1 d . . .
C49 C 1.2930(4) 0.3791(3) 0.6726(4) 0.0397(14) Uani 1 1 d . . .
H49A H 1.2194 0.3933 0.6872 0.048 Uiso 1 1 calc R . .
C50 C 1.3512(4) 0.2936(4) 0.6631(4) 0.0393(14) Uani 1 1 d . . .
H50A H 1.3158 0.2517 0.6711 0.047 Uiso 1 1 calc R . .
C51 C 1.5255(5) -0.3165(4) 0.8486(4) 0.0459(15) Uani 1 1 d . . .
C52 C 1.5498(6) -0.2596(4) 0.8846(5) 0.073(2) Uani 1 1 d . . .
H52A H 1.6117 -0.2758 0.8976 0.088 Uiso 1 1 calc R . .
C53 C 1.4818(6) -0.1773(5) 0.9020(5) 0.082(3) Uani 1 1 d . . .
H53A H 1.5005 -0.1387 0.9241 0.099 Uiso 1 1 calc R . .
C54 C 1.3870(5) -0.1530(4) 0.8864(4) 0.0561(18) Uani 1 1 d . . .
C55 C 1.3601(5) -0.2118(4) 0.8545(4) 0.0568(18) Uani 1 1 d . . .
H55A H 1.2954 -0.1970 0.8460 0.068 Uiso 1 1 calc R . .
C56 C 1.4296(5) -0.2944(4) 0.8346(4) 0.0499(16) Uani 1 1 d . . .
H56A H 1.4112 -0.3333 0.8125 0.060 Uiso 1 1 calc R . .
C57 C 1.3186(6) -0.0620(4) 0.8971(4) 0.0576(18) Uani 1 1 d . . .
C58 C 1.3659(6) 0.0066(4) 0.8664(5) 0.070(2) Uani 1 1 d . . .
H58A H 1.4399 -0.0039 0.8416 0.084 Uiso 1 1 calc R . .
C59 C 1.3025(5) 0.0907(4) 0.8729(5) 0.068(2) Uani 1 1 d . . .
H59A H 1.3346 0.1356 0.8513 0.081 Uiso 1 1 calc R . .
C60 C 1.1915(5) 0.1079(4) 0.9113(4) 0.0530(17) Uani 1 1 d . . .
C61 C 1.1447(6) 0.0403(4) 0.9422(5) 0.071(2) Uani 1 1 d . . .
H61A H 1.0708 0.0512 0.9682 0.085 Uiso 1 1 calc R . .
C62 C 1.2075(6) -0.0446(4) 0.9347(5) 0.081(3) Uani 1 1 d . . .
H62A H 1.1749 -0.0894 0.9550 0.097 Uiso 1 1 calc R . .
C63 C 1.6329(10) -0.0013(8) 0.9166(7) 0.136(4) Uani 1 1 d . . .
H63A H 1.5964 -0.0213 0.9729 0.164 Uiso 1 1 calc R . .
C64 C 1.7820(12) -0.0363(8) 0.7830(7) 0.197(7) Uani 1 1 d . . .
H64A H 1.7541 0.0221 0.7663 0.296 Uiso 1 1 calc R . .
H64B H 1.7827 -0.0729 0.7434 0.296 Uiso 1 1 calc R . .
H64C H 1.8534 -0.0444 0.7807 0.296 Uiso 1 1 calc R . .
C65 C 1.7546(9) -0.1457(6) 0.9001(7) 0.145(5) Uani 1 1 d . . .
H65A H 1.7067 -0.1550 0.9587 0.217 Uiso 1 1 calc R . .
H65B H 1.8253 -0.1554 0.9002 0.217 Uiso 1 1 calc R . .
H65C H 1.7553 -0.1843 0.8625 0.217 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.466(4) . ?
S1 O1 1.475(4) . ?
S1 O3 1.484(4) . ?
S1 C39 1.802(6) . ?
S2 O5 1.466(4) . ?
S2 O4 1.472(4) . ?
S2 O6 1.476(4) . ?
S2 C48 1.796(5) . ?
S3 O9 1.463(4) . ?
S3 O7 1.465(4) . ?
S3 O8 1.472(4) . ?
S3 C51 1.789(6) . ?
S4 O11 1.462(4) . ?
S4 O10 1.463(5) . ?
S4 O12 1.476(5) . ?
S4 C60 1.790(6) . ?
N1 C1 1.341(7) . ?
N1 C2 1.401(7) . ?
N1 C38 1.486(6) . ?
N2 C1 1.356(7) . ?
N2 C3 1.396(7) . ?
N2 C4 1.440(6) . ?
N3 C8 1.346(7) . ?
N3 C4 1.346(7) . ?
N4 C9 1.342(7) . ?
N4 C10 1.405(7) . ?
N4 C8 1.435(7) . ?
N5 C9 1.333(7) . ?
N5 C11 1.400(7) . ?
N5 C12 1.507(7) . ?
N6 C20 1.329(7) . ?
N6 C21 1.389(8) . ?
N6 C19 1.499(7) . ?
N7 C20 1.359(7) . ?
N7 C22 1.396(7) . ?
N7 C23 1.442(7) . ?
N8 C27 1.337(6) . ?
N8 C23 1.345(7) . ?
N9 C28 1.349(7) . ?
N9 C29 1.390(6) . ?
N9 C27 1.442(7) . ?
N10 C28 1.349(7) . ?
N10 C30 1.392(7) . ?
N10 C31 1.496(7) . ?
N11 C63 1.326(11) . ?
N11 C64 1.381(11) . ?
N11 C65 1.488(10) . ?
O13 C63 1.216(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.360(7) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.387(8) . ?
C5 C6 1.401(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.391(8) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.355(8) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.514(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.391(8) . ?
C13 C18 1.402(8) . ?
C14 C15 1.393(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.407(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(8) . ?
C16 C19 1.534(8) . ?
C17 C18 1.393(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.408(8) . ?
C24 C25 1.397(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.398(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.386(8) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.358(8) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.532(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.393(7) . ?
C32 C37 1.405(7) . ?
C33 C34 1.392(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.399(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(7) . ?
C35 C38 1.521(7) . ?
C36 C37 1.389(7) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C44 1.400(7) . ?
C39 C40 1.406(8) . ?
C40 C41 1.402(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.394(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.398(8) . ?
C42 C45 1.516(7) . ?
C43 C44 1.408(7) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.406(8) . ?
C45 C50 1.410(7) . ?
C46 C47 1.400(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.405(7) . ?
C47 H47A 0.9300 . ?
C48 C49 1.399(7) . ?
C49 C50 1.398(7) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.378(9) . ?
C51 C56 1.390(8) . ?
C52 C53 1.403(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.386(9) . ?
C53 H53A 0.9300 . ?
C54 C55 1.384(9) . ?
C54 C57 1.512(8) . ?
C55 C56 1.419(8) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C62 1.395(9) . ?
C57 C58 1.403(9) . ?
C58 C59 1.398(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.394(9) . ?
C59 H59A 0.9300 . ?
C60 C61 1.385(9) . ?
C61 C62 1.407(8) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 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
O2 S1 O1 113.3(3) . . ?
O2 S1 O3 113.4(3) . . ?
O1 S1 O3 111.4(3) . . ?
O2 S1 C39 106.0(3) . . ?
O1 S1 C39 106.9(3) . . ?
O3 S1 C39 105.0(3) . . ?
O5 S2 O4 113.2(3) . . ?
O5 S2 O6 113.4(3) . . ?
O4 S2 O6 112.3(3) . . ?
O5 S2 C48 106.9(3) . . ?
O4 S2 C48 104.2(2) . . ?
O6 S2 C48 106.0(3) . . ?
O9 S3 O7 112.6(3) . . ?
O9 S3 O8 113.0(3) . . ?
O7 S3 O8 112.9(3) . . ?
O9 S3 C51 106.0(3) . . ?
O7 S3 C51 106.2(3) . . ?
O8 S3 C51 105.4(3) . . ?
O11 S4 O10 111.5(3) . . ?
O11 S4 O12 113.1(3) . . ?
O10 S4 O12 112.0(3) . . ?
O11 S4 C60 106.1(3) . . ?
O10 S4 C60 108.4(3) . . ?
O12 S4 C60 105.1(3) . . ?
C1 N1 C2 109.0(5) . . ?
C1 N1 C38 124.2(5) . . ?
C2 N1 C38 126.9(5) . . ?
C1 N2 C3 108.7(5) . . ?
C1 N2 C4 125.2(5) . . ?
C3 N2 C4 126.0(5) . . ?
C8 N3 C4 115.6(5) . . ?
C9 N4 C10 107.3(5) . . ?
C9 N4 C8 125.4(5) . . ?
C10 N4 C8 127.2(5) . . ?
C9 N5 C11 108.6(5) . . ?
C9 N5 C12 125.4(5) . . ?
C11 N5 C12 126.0(5) . . ?
C20 N6 C21 109.2(5) . . ?
C20 N6 C19 125.1(6) . . ?
C21 N6 C19 125.7(5) . . ?
C20 N7 C22 108.3(5) . . ?
C20 N7 C23 125.7(5) . . ?
C22 N7 C23 126.0(5) . . ?
C27 N8 C23 115.7(5) . . ?
C28 N9 C29 108.1(5) . . ?
C28 N9 C27 124.5(5) . . ?
C29 N9 C27 127.2(5) . . ?
C28 N10 C30 108.3(5) . . ?
C28 N10 C31 126.0(5) . . ?
C30 N10 C31 125.4(5) . . ?
C63 N11 C64 124.2(10) . . ?
C63 N11 C65 121.9(9) . . ?
C64 N11 C65 113.9(9) . . ?
N1 C1 N2 108.1(5) . . ?
N1 C1 H1A 126.0 . . ?
N2 C1 H1A 126.0 . . ?
C3 C2 N1 107.1(5) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.1(5) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N3 C4 C5 124.8(5) . . ?
N3 C4 N2 113.2(5) . . ?
C5 C4 N2 122.0(5) . . ?
C4 C5 C6 117.5(6) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 H5A 121.3 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 116.8(5) . . ?
C8 C7 H7A 121.6 . . ?
C6 C7 H7A 121.6 . . ?
N3 C8 C7 125.5(6) . . ?
N3 C8 N4 113.4(5) . . ?
C7 C8 N4 121.1(5) . . ?
N5 C9 N4 109.6(5) . . ?
N5 C9 H9A 125.2 . . ?
N4 C9 H9A 125.2 . . ?
C11 C10 N4 107.8(5) . . ?
C11 C10 H10A 126.1 . . ?
N4 C10 H10A 126.1 . . ?
C10 C11 N5 106.6(5) . . ?
C10 C11 H11A 126.7 . . ?
N5 C11 H11A 126.7 . . ?
N5 C12 C13 110.3(5) . . ?
N5 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N5 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 118.0(6) . . ?
C14 C13 C12 121.7(5) . . ?
C18 C13 C12 120.3(6) . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 117.6(6) . . ?
C17 C16 C19 121.5(5) . . ?
C15 C16 C19 120.8(6) . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 120.7(6) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
N6 C19 C16 111.2(5) . . ?
N6 C19 H19A 109.4 . . ?
C16 C19 H19A 109.4 . . ?
N6 C19 H19B 109.4 . . ?
C16 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N6 C20 N7 108.6(5) . . ?
N6 C20 H20A 125.7 . . ?
N7 C20 H20A 125.7 . . ?
C22 C21 N6 107.3(6) . . ?
C22 C21 H21A 126.4 . . ?
N6 C21 H21A 126.4 . . ?
C21 C22 N7 106.7(6) . . ?
C21 C22 H22A 126.7 . . ?
N7 C22 H22A 126.7 . . ?
N8 C23 C24 125.4(5) . . ?
N8 C23 N7 113.7(5) . . ?
C24 C23 N7 120.8(5) . . ?
C25 C24 C23 116.3(6) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 118.1(5) . . ?
C27 C26 H26A 121.0 . . ?
C25 C26 H26A 121.0 . . ?
N8 C27 C26 124.8(6) . . ?
N8 C27 N9 115.1(5) . . ?
C26 C27 N9 120.0(5) . . ?
N10 C28 N9 108.7(5) . . ?
N10 C28 H28A 125.7 . . ?
N9 C28 H28A 125.7 . . ?
C30 C29 N9 107.7(5) . . ?
C30 C29 H29A 126.1 . . ?
N9 C29 H29A 126.1 . . ?
C29 C30 N10 107.1(5) . . ?
C29 C30 H30A 126.4 . . ?
N10 C30 H30A 126.4 . . ?
N10 C31 C32 110.3(4) . . ?
N10 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N10 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C37 118.5(5) . . ?
C33 C32 C31 120.5(5) . . ?
C37 C32 C31 120.9(5) . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 121.3(6) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 C38 121.2(5) . . ?
C34 C35 C38 120.7(5) . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C36 C37 C32 120.6(5) . . ?
C36 C37 H37A 119.7 . . ?
C32 C37 H37A 119.7 . . ?
N1 C38 C35 112.1(4) . . ?
N1 C38 H38A 109.2 . . ?
C35 C38 H38A 109.2 . . ?
N1 C38 H38B 109.2 . . ?
C35 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C44 C39 C40 119.0(5) . . ?
C44 C39 S1 119.6(4) . . ?
C40 C39 S1 121.4(4) . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C42 C41 C40 121.8(6) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C43 118.0(5) . . ?
C41 C42 C45 121.3(5) . . ?
C43 C42 C45 120.6(5) . . ?
C42 C43 C44 121.1(5) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C39 C44 C43 120.2(5) . . ?
C39 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C46 C45 C50 117.4(5) . . ?
C46 C45 C42 120.4(5) . . ?
C50 C45 C42 122.0(5) . . ?
C47 C46 C45 122.1(5) . . ?
C47 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C46 C47 C48 119.5(5) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C49 C48 C47 119.1(5) . . ?
C49 C48 S2 123.0(4) . . ?
C47 C48 S2 117.9(4) . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C49 C50 C45 120.9(5) . . ?
C49 C50 H50A 119.6 . . ?
C45 C50 H50A 119.6 . . ?
C52 C51 C56 119.8(6) . . ?
C52 C51 S3 119.6(5) . . ?
C56 C51 S3 120.7(5) . . ?
C51 C52 C53 120.6(7) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C54 C53 C52 120.7(7) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C55 C54 C53 118.6(6) . . ?
C55 C54 C57 120.4(6) . . ?
C53 C54 C57 120.7(7) . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55A 119.4 . . ?
C56 C55 H55A 119.4 . . ?
C51 C56 C55 119.1(6) . . ?
C51 C56 H56A 120.5 . . ?
C55 C56 H56A 120.5 . . ?
C62 C57 C58 118.7(6) . . ?
C62 C57 C54 120.8(6) . . ?
C58 C57 C54 120.4(6) . . ?
C59 C58 C57 120.4(7) . . ?
C59 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
C60 C59 C58 120.8(7) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C61 C60 C59 119.0(6) . . ?
C61 C60 S4 120.9(5) . . ?
C59 C60 S4 120.1(5) . . ?
C60 C61 C62 120.8(7) . . ?
C60 C61 H61A 119.6 . . ?
C62 C61 H61A 119.6 . . ?
C57 C62 C61 120.3(7) . . ?
C57 C62 H62A 119.8 . . ?
C61 C62 H62A 119.8 . . ?
O13 C63 N11 126.2(12) . . ?
O13 C63 H63A 116.9 . . ?
N11 C63 H63A 116.9 . . ?
N11 C64 H64A 109.5 . . ?
N11 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N11 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1012721'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PUBL018_GLOBAL              
;
PROBLEM: The author field is longer than 65 characters.
RESPONSE: It is the exact author list.
;
_vrf_PUBL019_GLOBAL              
;
PROBLEM: The author field is longer than 8 words.
RESPONSE: It is the exact author list.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H69 N11 O19 S4'
_chemical_formula_weight         1436.55

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                   13.900(3)
_cell_length_b                   16.237(3)
_cell_length_c                   16.444(3)
_cell_angle_alpha                79.98(3)
_cell_angle_beta                 66.84(3)
_cell_angle_gamma                73.12(3)
_cell_volume                     3257.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10733
_cell_measurement_theta_min      1.31
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25900
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10733
_reflns_number_gt                6902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+20.0000P] where P=(Fo²+2Fc²)/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         10733
_refine_ls_number_parameters     894
_refine_ls_number_restraints     594
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.22485(12) -0.55665(10) 0.33716(10) 0.0258(4) Uani 1 1 d U . .
S2 S 0.75806(12) 0.09155(10) 0.45759(11) 0.0281(4) Uani 1 1 d U . .
S3 S 1.11938(12) -0.41945(10) 0.81948(10) 0.0273(4) Uani 1 1 d U . .
S4 S 0.61235(14) 0.21624(11) 0.91852(11) 0.0320(4) Uani 1 1 d U . .
N1 N 1.5545(4) -0.4677(3) 0.1488(3) 0.0224(11) Uani 1 1 d U . .
N2 N 1.4588(4) -0.5233(3) 0.1065(3) 0.0226(11) Uani 1 1 d U . .
N3 N 1.2838(4) -0.4665(3) 0.1073(3) 0.0240(11) Uani 1 1 d U . .
N4 N 1.1128(4) -0.3991(3) 0.1055(3) 0.0248(11) Uani 1 1 d U . .
N5 N 0.9543(4) -0.3125(3) 0.1225(3) 0.0289(12) Uani 1 1 d U . .
N6 N 0.5930(4) -0.2009(3) 0.5533(3) 0.0258(12) Uani 1 1 d U . .
N7 N 0.6841(4) -0.1508(3) 0.6043(3) 0.0264(12) Uani 1 1 d U . .
N8 N 0.8580(4) -0.2124(3) 0.6039(3) 0.0254(12) Uani 1 1 d U . .
N9 N 1.0318(4) -0.2828(3) 0.5969(3) 0.0250(11) Uani 1 1 d U . .
N10 N 1.1902(4) -0.3683(3) 0.5722(3) 0.0243(11) Uani 1 1 d U . .
N11 N 0.7831(4) 0.0583(4) 0.1322(4) 0.0342(13) Uani 1 1 d U . .
O1 O 1.1947(3) -0.5852(3) 0.4307(3) 0.0314(10) Uani 1 1 d U . .
O1W O 0.6711(4) 0.1211(3) 0.7078(3) 0.0449(13) Uani 1 1 d U . .
O2 O 1.3412(3) -0.5609(3) 0.2935(3) 0.0300(10) Uani 1 1 d U . .
O2W O 0.6294(5) 0.8030(4) 0.0998(4) 0.0711(18) Uani 1 1 d U . .
O3 O 1.1836(3) -0.5975(3) 0.2898(3) 0.0326(11) Uani 1 1 d U . .
O3W O 0.4410(4) 0.1426(3) 0.1628(3) 0.0494(13) Uani 1 1 d U . .
O4 O 0.7973(3) 0.1190(3) 0.5173(3) 0.0318(11) Uani 1 1 d U . .
O4W O 0.5050(4) 0.9588(3) 0.2068(4) 0.0514(14) Uani 1 1 d U . .
O5 O 0.7763(4) 0.1452(3) 0.3745(3) 0.0357(11) Uani 1 1 d U . .
O5W O 0.6519(4) 0.2758(3) 0.2932(3) 0.0408(12) Uani 1 1 d U . .
O6 O 0.6468(3) 0.0843(3) 0.5010(3) 0.0370(11) Uani 1 1 d U . .
O6W O 0.4738(4) 0.2710(3) 0.2424(3) 0.0386(11) Uani 1 1 d U . .
O7 O 1.1091(4) -0.4708(3) 0.9029(3) 0.0358(11) Uani 1 1 d U . .
O8 O 1.2272(3) -0.4024(3) 0.7747(3) 0.0351(11) Uani 1 1 d U . .
O9 O 1.0846(3) -0.4546(3) 0.7623(3) 0.0319(10) Uani 1 1 d U . .
O10 O 0.6185(4) 0.2468(3) 0.8290(3) 0.0360(11) Uani 1 1 d U . .
O11 O 0.6572(4) 0.2664(3) 0.9545(3) 0.0409(12) Uani 1 1 d U . .
O12 O 0.5037(4) 0.2095(3) 0.9786(3) 0.0391(12) Uani 1 1 d U . .
O13 O 0.9115(5) -0.0694(4) 0.0988(4) 0.0601(16) Uani 1 1 d U . .
C1 C 1.4588(5) -0.4540(4) 0.1412(4) 0.0245(13) Uani 1 1 d U . .
H1A H 1.4021 -0.4052 0.1572 0.029 Uiso 1 1 calc R . .
C2 C 1.6167(5) -0.5477(4) 0.1191(4) 0.0258(14) Uani 1 1 d U . .
H2A H 1.6864 -0.5729 0.1181 0.031 Uiso 1 1 calc R . .
C3 C 1.5581(5) -0.5828(4) 0.0917(4) 0.0268(14) Uani 1 1 d U . .
H3A H 1.5799 -0.6360 0.0679 0.032 Uiso 1 1 calc R . .
C4 C 1.3668(5) -0.5352(4) 0.0926(4) 0.0257(14) Uani 1 1 d U . .
C5 C 1.3725(5) -0.6130(4) 0.0657(4) 0.0266(14) Uani 1 1 d U . .
H5A H 1.4324 -0.6593 0.0589 0.032 Uiso 1 1 calc R . .
C6 C 1.2824(5) -0.6182(4) 0.0493(4) 0.0291(15) Uani 1 1 d U . .
H6A H 1.2817 -0.6687 0.0304 0.035 Uiso 1 1 calc R . .
C7 C 1.1958(5) -0.5482(4) 0.0613(4) 0.0262(14) Uani 1 1 d U . .
H7A H 1.1363 -0.5498 0.0494 0.031 Uiso 1 1 calc R . .
C8 C 1.1989(5) -0.4745(4) 0.0918(4) 0.0254(14) Uani 1 1 d U . .
C9 C 1.0109(5) -0.3929(4) 0.1087(4) 0.0288(14) Uani 1 1 d U . .
H9A H 0.9859 -0.4378 0.1022 0.035 Uiso 1 1 calc R . .
C10 C 1.1161(5) -0.3180(4) 0.1189(4) 0.0317(15) Uani 1 1 d U . .
H10A H 1.1756 -0.3036 0.1202 0.038 Uiso 1 1 calc R . .
C11 C 1.0177(5) -0.2631(4) 0.1300(4) 0.0315(15) Uani 1 1 d U . .
H11A H 0.9968 -0.2048 0.1404 0.038 Uiso 1 1 calc R . .
C12 C 0.8380(5) -0.2806(5) 0.1357(4) 0.0354(16) Uani 1 1 d U . .
H12A H 0.8179 -0.3190 0.1095 0.042 Uiso 1 1 calc R . .
H12B H 0.8259 -0.2239 0.1055 0.042 Uiso 1 1 calc R . .
C13 C 0.7668(5) -0.2755(4) 0.2335(4) 0.0275(14) Uani 1 1 d U . .
C14 C 0.6871(5) -0.2005(4) 0.2640(4) 0.0343(16) Uani 1 1 d U . .
H14A H 0.6781 -0.1531 0.2244 0.041 Uiso 1 1 calc R . .
C15 C 0.6210(5) -0.1962(5) 0.3531(5) 0.0344(16) Uani 1 1 d U . .
H15A H 0.5681 -0.1459 0.3724 0.041 Uiso 1 1 calc R . .
C16 C 0.6329(5) -0.2660(4) 0.4142(4) 0.0279(14) Uani 1 1 d U . .
C17 C 0.7130(5) -0.3405(4) 0.3831(4) 0.0308(15) Uani 1 1 d U . .
H17A H 0.7226 -0.3874 0.4230 0.037 Uiso 1 1 calc R . .
C18 C 0.7784(5) -0.3462(4) 0.2947(4) 0.0306(15) Uani 1 1 d U . .
H18A H 0.8302 -0.3969 0.2756 0.037 Uiso 1 1 calc R . .
C19 C 0.5632(5) -0.2607(4) 0.5120(4) 0.0319(15) Uani 1 1 d U . .
H19A H 0.4878 -0.2399 0.5188 0.038 Uiso 1 1 calc R . .
H19B H 0.5731 -0.3177 0.5421 0.038 Uiso 1 1 calc R . .
C20 C 0.6835(5) -0.2198(4) 0.5694(4) 0.0280(14) Uani 1 1 d U . .
H20A H 0.7367 -0.2712 0.5586 0.034 Uiso 1 1 calc R . .
C21 C 0.5323(5) -0.1193(4) 0.5786(4) 0.0304(15) Uani 1 1 d U . .
H21A H 0.4659 -0.0915 0.5738 0.036 Uiso 1 1 calc R . .
C22 C 0.5888(5) -0.0873(4) 0.6118(4) 0.0314(15) Uani 1 1 d U . .
H22A H 0.5681 -0.0338 0.6349 0.038 Uiso 1 1 calc R . .
C23 C 0.7740(5) -0.1442(4) 0.6249(4) 0.0241(13) Uani 1 1 d U . .
C24 C 0.7679(5) -0.0710(4) 0.6611(4) 0.0275(14) Uani 1 1 d U . .
H24A H 0.7061 -0.0260 0.6752 0.033 Uiso 1 1 calc R . .
C25 C 0.8600(5) -0.0686(4) 0.6750(4) 0.0315(15) Uani 1 1 d U . .
H25A H 0.8613 -0.0205 0.6977 0.038 Uiso 1 1 calc R . .
C26 C 0.9491(5) -0.1380(4) 0.6550(4) 0.0282(14) Uani 1 1 d U . .
H26A H 1.0109 -0.1379 0.6643 0.034 Uiso 1 1 calc R . .
C27 C 0.9431(5) -0.2087(4) 0.6200(4) 0.0258(14) Uani 1 1 d U . .
C28 C 1.1299(5) -0.2919(4) 0.5999(4) 0.0258(14) Uani 1 1 d U . .
H28A H 1.1514 -0.2514 0.6183 0.031 Uiso 1 1 calc R . .
C29 C 1.0319(5) -0.3576(4) 0.5658(4) 0.0287(14) Uani 1 1 d U . .
H29A H 0.9743 -0.3685 0.5577 0.034 Uiso 1 1 calc R . .
C30 C 1.1313(5) -0.4114(4) 0.5496(4) 0.0243(13) Uani 1 1 d U . .
H30A H 1.1554 -0.4659 0.5279 0.029 Uiso 1 1 calc R . .
C31 C 1.3046(4) -0.4025(4) 0.5648(4) 0.0282(14) Uani 1 1 d U . .
H31A H 1.3140 -0.4603 0.5932 0.034 Uiso 1 1 calc R . .
H31B H 1.3223 -0.3664 0.5954 0.034 Uiso 1 1 calc R . .
C32 C 1.3802(4) -0.4047(4) 0.4692(4) 0.0223(13) Uani 1 1 d U . .
C33 C 1.4315(5) -0.4829(4) 0.4286(4) 0.0253(14) Uani 1 1 d U . .
H33A H 1.4200 -0.5341 0.4617 0.030 Uiso 1 1 calc R . .
C34 C 1.4985(5) -0.4858(4) 0.3410(4) 0.0255(14) Uani 1 1 d U . .
H34A H 1.5312 -0.5385 0.3155 0.031 Uiso 1 1 calc R . .
C35 C 1.5179(4) -0.4091(4) 0.2899(4) 0.0254(14) Uani 1 1 d U . .
C36 C 1.4683(5) -0.3311(4) 0.3306(4) 0.0258(14) Uani 1 1 d U . .
H36A H 1.4801 -0.2799 0.2977 0.031 Uiso 1 1 calc R . .
C37 C 1.4019(5) -0.3290(4) 0.4189(4) 0.0261(14) Uani 1 1 d U . .
H37A H 1.3712 -0.2766 0.4451 0.031 Uiso 1 1 calc R . .
C38 C 1.5842(5) -0.4100(4) 0.1915(4) 0.0270(14) Uani 1 1 d U . .
H38A H 1.5718 -0.3520 0.1641 0.032 Uiso 1 1 calc R . .
H38B H 1.6603 -0.4300 0.1826 0.032 Uiso 1 1 calc R . .
C39 C 1.1570(5) -0.4454(4) 0.3372(4) 0.0246(13) Uani 1 1 d U . .
C40 C 1.2082(5) -0.3782(4) 0.3262(4) 0.0260(14) Uani 1 1 d U . .
H40A H 1.2823 -0.3917 0.3126 0.031 Uiso 1 1 calc R . .
C41 C 1.1503(4) -0.2936(4) 0.3352(4) 0.0240(13) Uani 1 1 d U . .
H41A H 1.1864 -0.2507 0.3258 0.029 Uiso 1 1 calc R . .
C42 C 1.0364(5) -0.2706(4) 0.3586(4) 0.0245(13) Uani 1 1 d U . .
C43 C 0.9857(5) -0.3381(4) 0.3678(4) 0.0289(14) Uani 1 1 d U . .
H43A H 0.9115 -0.3250 0.3817 0.035 Uiso 1 1 calc R . .
C44 C 1.0447(5) -0.4228(4) 0.3563(4) 0.0297(15) Uani 1 1 d U . .
H44A H 1.0099 -0.4655 0.3613 0.036 Uiso 1 1 calc R . .
C45 C 0.9713(4) -0.1808(4) 0.3774(4) 0.0230(13) Uani 1 1 d U . .
C46 C 1.0057(5) -0.1223(4) 0.4067(4) 0.0254(14) Uani 1 1 d U . .
H46A H 1.0738 -0.1389 0.4105 0.030 Uiso 1 1 calc R . .
C47 C 0.9419(5) -0.0409(4) 0.4299(4) 0.0276(14) Uani 1 1 d U . .
H47A H 0.9685 -0.0035 0.4475 0.033 Uiso 1 1 calc R . .
C48 C 0.8385(5) -0.0140(4) 0.4274(4) 0.0281(14) Uani 1 1 d U . .
C49 C 0.8014(5) -0.0711(4) 0.3981(4) 0.0278(14) Uani 1 1 d U . .
H49A H 0.7324 -0.0544 0.3962 0.033 Uiso 1 1 calc R . .
C50 C 0.8661(5) -0.1513(4) 0.3722(4) 0.0273(14) Uani 1 1 d U . .
H50A H 0.8410 -0.1870 0.3510 0.033 Uiso 1 1 calc R . .
C51 C 1.0286(5) -0.3176(4) 0.8477(4) 0.0312(15) Uani 1 1 d U . .
C52 C 0.9309(5) -0.2934(4) 0.8332(4) 0.0300(15) Uani 1 1 d U . .
H52A H 0.9121 -0.3319 0.8097 0.036 Uiso 1 1 calc R . .
C53 C 0.8626(5) -0.2129(4) 0.8535(4) 0.0314(15) Uani 1 1 d U . .
H53A H 0.7969 -0.1989 0.8456 0.038 Uiso 1 1 calc R . .
C54 C 0.8898(5) -0.1509(4) 0.8861(4) 0.0352(16) Uani 1 1 d U . .
C55 C 0.9872(6) -0.1769(5) 0.9017(5) 0.0413(18) Uani 1 1 d U . .
H55A H 1.0065 -0.1385 0.9247 0.050 Uiso 1 1 calc R . .
C56 C 1.0543(6) -0.2577(4) 0.8836(5) 0.0378(17) Uani 1 1 d U . .
H56A H 1.1178 -0.2731 0.8952 0.045 Uiso 1 1 calc R . .
C57 C 0.8218(5) -0.0618(5) 0.8975(4) 0.0357(16) Uani 1 1 d U . .
C58 C 0.7108(6) -0.0453(5) 0.9371(5) 0.0450(19) Uani 1 1 d U . .
H58A H 0.6782 -0.0911 0.9595 0.054 Uiso 1 1 calc R . .
C59 C 0.6464(6) 0.0395(5) 0.9441(5) 0.0447(19) Uani 1 1 d U . .
H59A H 0.5717 0.0493 0.9702 0.054 Uiso 1 1 calc R . .
C60 C 0.6941(5) 0.1094(4) 0.9121(4) 0.0331(15) Uani 1 1 d U . .
C61 C 0.8066(5) 0.0925(4) 0.8714(4) 0.0357(16) Uani 1 1 d U . .
H61A H 0.8393 0.1382 0.8484 0.043 Uiso 1 1 calc R . .
C62 C 0.8696(6) 0.0092(4) 0.8648(5) 0.0380(17) Uani 1 1 d U . .
H62A H 0.9443 -0.0005 0.8387 0.046 Uiso 1 1 calc R . .
C63 C 0.8700(6) 0.0059(5) 0.0803(5) 0.048(2) Uani 1 1 d U . .
H63A H 0.9035 0.0286 0.0234 0.058 Uiso 1 1 calc R . .
C64 C 0.7236(7) 0.0298(6) 0.2214(5) 0.059(2) Uani 1 1 d U . .
H64A H 0.7584 -0.0286 0.2342 0.089 Uiso 1 1 calc R . .
H64B H 0.6514 0.0326 0.2269 0.089 Uiso 1 1 calc R . .
H64C H 0.7213 0.0664 0.2624 0.089 Uiso 1 1 calc R . .
C65 C 0.7416(6) 0.1450(5) 0.1022(5) 0.0467(19) Uani 1 1 d U . .
H65A H 0.7872 0.1569 0.0424 0.070 Uiso 1 1 calc R . .
H65B H 0.7399 0.1848 0.1399 0.070 Uiso 1 1 calc R . .
H65C H 0.6698 0.1511 0.1043 0.070 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.454(4) . ?
S1 O3 1.459(4) . ?
S1 O2 1.475(4) . ?
S1 C39 1.779(6) . ?
S2 O6 1.457(4) . ?
S2 O5 1.460(5) . ?
S2 O4 1.475(4) . ?
S2 C48 1.784(6) . ?
S3 O7 1.454(5) . ?
S3 O9 1.465(4) . ?
S3 O8 1.472(4) . ?
S3 C51 1.771(7) . ?
S4 O10 1.447(5) . ?
S4 O12 1.467(5) . ?
S4 O11 1.467(5) . ?
S4 C60 1.771(7) . ?
N1 C1 1.335(7) . ?
N1 C2 1.381(7) . ?
N1 C38 1.491(7) . ?
N2 C1 1.348(7) . ?
N2 C3 1.394(7) . ?
N2 C4 1.454(8) . ?
N3 C4 1.327(8) . ?
N3 C8 1.345(8) . ?
N4 C9 1.372(8) . ?
N4 C10 1.389(8) . ?
N4 C8 1.419(8) . ?
N5 C9 1.320(8) . ?
N5 C11 1.402(8) . ?
N5 C12 1.484(8) . ?
N6 C20 1.324(8) . ?
N6 C21 1.381(8) . ?
N6 C19 1.503(7) . ?
N7 C20 1.348(8) . ?
N7 C22 1.399(8) . ?
N7 C23 1.452(8) . ?
N8 C27 1.328(8) . ?
N8 C23 1.332(7) . ?
N9 C28 1.348(7) . ?
N9 C29 1.398(7) . ?
N9 C27 1.429(8) . ?
N10 C28 1.320(7) . ?
N10 C30 1.401(7) . ?
N10 C31 1.486(7) . ?
N11 C63 1.325(9) . ?
N11 C65 1.438(9) . ?
N11 C64 1.443(9) . ?
O13 C63 1.233(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.356(8) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(8) . ?
C5 C6 1.409(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.370(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(8) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.361(9) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.523(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.398(9) . ?
C13 C18 1.404(9) . ?
C14 C15 1.392(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.395(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.396(9) . ?
C16 C19 1.519(8) . ?
C17 C18 1.381(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(8) . ?
C24 C25 1.399(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.382(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.408(8) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.353(8) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.508(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.396(8) . ?
C32 C33 1.401(8) . ?
C33 C34 1.373(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.407(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.397(8) . ?
C35 C38 1.515(8) . ?
C36 C37 1.381(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C44 1.411(8) . ?
C39 C40 1.417(8) . ?
C40 C41 1.376(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.422(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.425(8) . ?
C42 C45 1.487(8) . ?
C43 C44 1.383(9) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.403(8) . ?
C45 C50 1.432(8) . ?
C46 C47 1.381(8) . ?
C46 H46A 0.9300 . ?
C47 C48 1.391(8) . ?
C47 H47A 0.9300 . ?
C48 C49 1.409(8) . ?
C49 C50 1.378(8) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.403(9) . ?
C51 C56 1.410(9) . ?
C52 C53 1.380(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.418(9) . ?
C53 H53A 0.9300 . ?
C54 C55 1.406(10) . ?
C54 C57 1.477(9) . ?
C55 C56 1.373(9) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.381(9) . ?
C57 C62 1.417(10) . ?
C58 C59 1.403(10) . ?
C58 H58A 0.9300 . ?
C59 C60 1.400(9) . ?
C59 H59A 0.9300 . ?
C60 C61 1.400(9) . ?
C61 C62 1.377(9) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 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
O1 S1 O3 112.9(3) . . ?
O1 S1 O2 112.5(3) . . ?
O3 S1 O2 113.7(2) . . ?
O1 S1 C39 103.9(3) . . ?
O3 S1 C39 106.4(3) . . ?
O2 S1 C39 106.4(3) . . ?
O6 S2 O5 113.0(3) . . ?
O6 S2 O4 112.5(3) . . ?
O5 S2 O4 111.7(3) . . ?
O6 S2 C48 106.5(3) . . ?
O5 S2 C48 105.4(3) . . ?
O4 S2 C48 107.1(3) . . ?
O7 S3 O9 112.4(3) . . ?
O7 S3 O8 112.1(3) . . ?
O9 S3 O8 113.6(3) . . ?
O7 S3 C51 105.8(3) . . ?
O9 S3 C51 106.4(3) . . ?
O8 S3 C51 105.7(3) . . ?
O10 S4 O12 113.2(3) . . ?
O10 S4 O11 112.2(3) . . ?
O12 S4 O11 111.9(3) . . ?
O10 S4 C60 106.1(3) . . ?
O12 S4 C60 105.6(3) . . ?
O11 S4 C60 107.2(3) . . ?
C1 N1 C2 109.0(5) . . ?
C1 N1 C38 125.1(5) . . ?
C2 N1 C38 125.6(5) . . ?
C1 N2 C3 108.9(5) . . ?
C1 N2 C4 124.8(5) . . ?
C3 N2 C4 126.2(5) . . ?
C4 N3 C8 115.3(5) . . ?
C9 N4 C10 107.3(5) . . ?
C9 N4 C8 126.5(5) . . ?
C10 N4 C8 126.2(5) . . ?
C9 N5 C11 110.0(5) . . ?
C9 N5 C12 125.0(6) . . ?
C11 N5 C12 124.8(5) . . ?
C20 N6 C21 110.6(5) . . ?
C20 N6 C19 123.8(5) . . ?
C21 N6 C19 125.6(5) . . ?
C20 N7 C22 109.0(5) . . ?
C20 N7 C23 123.9(5) . . ?
C22 N7 C23 127.0(5) . . ?
C27 N8 C23 115.9(5) . . ?
C28 N9 C29 108.5(5) . . ?
C28 N9 C27 126.0(5) . . ?
C29 N9 C27 125.5(5) . . ?
C28 N10 C30 110.1(5) . . ?
C28 N10 C31 124.6(5) . . ?
C30 N10 C31 125.3(5) . . ?
C63 N11 C65 122.2(6) . . ?
C63 N11 C64 121.2(7) . . ?
C65 N11 C64 116.7(6) . . ?
N1 C1 N2 108.0(5) . . ?
N1 C1 H1A 126.0 . . ?
N2 C1 H1A 126.0 . . ?
C3 C2 N1 107.8(5) . . ?
C3 C2 H2A 126.1 . . ?
N1 C2 H2A 126.1 . . ?
C2 C3 N2 106.3(5) . . ?
C2 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
N3 C4 C5 126.6(6) . . ?
N3 C4 N2 114.0(5) . . ?
C5 C4 N2 119.5(5) . . ?
C4 C5 C6 116.2(6) . . ?
C4 C5 H5A 121.9 . . ?
C6 C5 H5A 121.9 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 118.4(6) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
N3 C8 C7 124.0(6) . . ?
N3 C8 N4 114.0(5) . . ?
C7 C8 N4 121.9(5) . . ?
N5 C9 N4 108.4(6) . . ?
N5 C9 H9A 125.8 . . ?
N4 C9 H9A 125.8 . . ?
C11 C10 N4 108.6(6) . . ?
C11 C10 H10A 125.7 . . ?
N4 C10 H10A 125.7 . . ?
C10 C11 N5 105.7(5) . . ?
C10 C11 H11A 127.1 . . ?
N5 C11 H11A 127.1 . . ?
N5 C12 C13 112.0(5) . . ?
N5 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N5 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 118.6(6) . . ?
C14 C13 C12 120.5(6) . . ?
C18 C13 C12 120.9(6) . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 C19 120.7(6) . . ?
C15 C16 C19 121.3(6) . . ?
C18 C17 C16 121.6(6) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C13 120.2(6) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
N6 C19 C16 110.5(5) . . ?
N6 C19 H19A 109.6 . . ?
C16 C19 H19A 109.6 . . ?
N6 C19 H19B 109.6 . . ?
C16 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N6 C20 N7 107.4(5) . . ?
N6 C20 H20A 126.3 . . ?
N7 C20 H20A 126.3 . . ?
C22 C21 N6 106.6(5) . . ?
C22 C21 H21A 126.7 . . ?
N6 C21 H21A 126.7 . . ?
C21 C22 N7 106.4(5) . . ?
C21 C22 H22A 126.8 . . ?
N7 C22 H22A 126.8 . . ?
N8 C23 C24 126.1(6) . . ?
N8 C23 N7 113.6(5) . . ?
C24 C23 N7 120.3(5) . . ?
C23 C24 C25 116.3(6) . . ?
C23 C24 H24A 121.8 . . ?
C25 C24 H24A 121.8 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 117.7(6) . . ?
C25 C26 H26A 121.2 . . ?
C27 C26 H26A 121.2 . . ?
N8 C27 C26 124.2(6) . . ?
N8 C27 N9 114.5(5) . . ?
C26 C27 N9 121.3(5) . . ?
N10 C28 N9 108.0(5) . . ?
N10 C28 H28A 126.0 . . ?
N9 C28 H28A 126.0 . . ?
C30 C29 N9 107.5(5) . . ?
C30 C29 H29A 126.3 . . ?
N9 C29 H29A 126.3 . . ?
C29 C30 N10 105.9(5) . . ?
C29 C30 H30A 127.0 . . ?
N10 C30 H30A 127.0 . . ?
N10 C31 C32 111.4(5) . . ?
N10 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N10 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C37 C32 C33 118.0(5) . . ?
C37 C32 C31 121.1(5) . . ?
C33 C32 C31 120.9(6) . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 118.5(6) . . ?
C36 C35 C38 120.4(6) . . ?
C34 C35 C38 121.0(5) . . ?
C37 C36 C35 120.9(6) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C36 C37 C32 120.8(6) . . ?
C36 C37 H37A 119.6 . . ?
C32 C37 H37A 119.6 . . ?
N1 C38 C35 110.6(5) . . ?
N1 C38 H38A 109.5 . . ?
C35 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C44 C39 C40 118.0(6) . . ?
C44 C39 S1 118.5(5) . . ?
C40 C39 S1 123.3(5) . . ?
C41 C40 C39 121.3(5) . . ?
C41 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C40 C41 C42 121.2(6) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C43 117.2(5) . . ?
C41 C42 C45 121.9(5) . . ?
C43 C42 C45 120.7(5) . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C39 120.9(6) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
C46 C45 C50 116.3(5) . . ?
C46 C45 C42 122.2(5) . . ?
C50 C45 C42 121.4(5) . . ?
C47 C46 C45 122.1(6) . . ?
C47 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C46 C47 C48 121.1(6) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
C47 C48 C49 118.3(6) . . ?
C47 C48 S2 120.1(5) . . ?
C49 C48 S2 121.7(5) . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C49 C50 C45 121.3(5) . . ?
C49 C50 H50A 119.3 . . ?
C45 C50 H50A 119.3 . . ?
C52 C51 C56 118.2(6) . . ?
C52 C51 S3 121.2(5) . . ?
C56 C51 S3 120.5(5) . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C52 C53 C54 121.9(6) . . ?
C52 C53 H53A 119.1 . . ?
C54 C53 H53A 119.1 . . ?
C55 C54 C53 116.9(6) . . ?
C55 C54 C57 122.1(6) . . ?
C53 C54 C57 121.0(6) . . ?
C56 C55 C54 121.5(7) . . ?
C56 C55 H55A 119.2 . . ?
C54 C55 H55A 119.2 . . ?
C55 C56 C51 121.1(6) . . ?
C55 C56 H56A 119.4 . . ?
C51 C56 H56A 119.4 . . ?
C58 C57 C62 118.3(6) . . ?
C58 C57 C54 121.4(7) . . ?
C62 C57 C54 120.2(6) . . ?
C57 C58 C59 121.1(7) . . ?
C57 C58 H58A 119.4 . . ?
C59 C58 H58A 119.4 . . ?
C60 C59 C58 120.3(7) . . ?
C60 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C59 C60 C61 118.5(6) . . ?
C59 C60 S4 120.1(5) . . ?
C61 C60 S4 121.3(5) . . ?
C62 C61 C60 121.1(7) . . ?
C62 C61 H61A 119.5 . . ?
C60 C61 H61A 119.5 . . ?
C61 C62 C57 120.7(7) . . ?
C61 C62 H62A 119.7 . . ?
C57 C62 H62A 119.7 . . ?
O13 C63 N11 127.5(8) . . ?
O13 C63 H63A 116.3 . . ?
N11 C63 H63A 116.3 . . ?
N11 C64 H64A 109.5 . . ?
N11 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N11 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
C2 N1 C1 N2 -0.6(6) . . . . ?
C38 N1 C1 N2 -174.5(5) . . . . ?
C3 N2 C1 N1 0.1(6) . . . . ?
C4 N2 C1 N1 176.4(5) . . . . ?
C1 N1 C2 C3 0.9(7) . . . . ?
C38 N1 C2 C3 174.7(5) . . . . ?
N1 C2 C3 N2 -0.8(7) . . . . ?
C1 N2 C3 C2 0.5(7) . . . . ?
C4 N2 C3 C2 -175.8(5) . . . . ?
C8 N3 C4 C5 -1.8(9) . . . . ?
C8 N3 C4 N2 177.7(5) . . . . ?
C1 N2 C4 N3 7.7(8) . . . . ?
C3 N2 C4 N3 -176.6(5) . . . . ?
C1 N2 C4 C5 -172.8(5) . . . . ?
C3 N2 C4 C5 2.9(9) . . . . ?
N3 C4 C5 C6 2.6(9) . . . . ?
N2 C4 C5 C6 -176.9(5) . . . . ?
C4 C5 C6 C7 -0.7(9) . . . . ?
C5 C6 C7 C8 -1.6(9) . . . . ?
C4 N3 C8 C7 -0.9(9) . . . . ?
C4 N3 C8 N4 -178.1(5) . . . . ?
C6 C7 C8 N3 2.5(9) . . . . ?
C6 C7 C8 N4 179.6(5) . . . . ?
C9 N4 C8 N3 -168.8(5) . . . . ?
C10 N4 C8 N3 10.6(8) . . . . ?
C9 N4 C8 C7 13.9(9) . . . . ?
C10 N4 C8 C7 -166.7(6) . . . . ?
C11 N5 C9 N4 -0.7(7) . . . . ?
C12 N5 C9 N4 -176.0(5) . . . . ?
C10 N4 C9 N5 0.5(7) . . . . ?
C8 N4 C9 N5 180.0(5) . . . . ?
C9 N4 C10 C11 -0.1(7) . . . . ?
C8 N4 C10 C11 -179.6(6) . . . . ?
N4 C10 C11 N5 -0.3(7) . . . . ?
C9 N5 C11 C10 0.7(7) . . . . ?
C12 N5 C11 C10 175.9(6) . . . . ?
C9 N5 C12 C13 97.9(7) . . . . ?
C11 N5 C12 C13 -76.6(8) . . . . ?
N5 C12 C13 C14 130.4(6) . . . . ?
N5 C12 C13 C18 -50.7(8) . . . . ?
C18 C13 C14 C15 0.2(9) . . . . ?
C12 C13 C14 C15 179.1(6) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C14 C15 C16 C17 0.0(9) . . . . ?
C14 C15 C16 C19 178.1(5) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C19 C16 C17 C18 -178.9(5) . . . . ?
C16 C17 C18 C13 1.3(9) . . . . ?
C14 C13 C18 C17 -1.0(9) . . . . ?
C12 C13 C18 C17 -179.9(6) . . . . ?
C20 N6 C19 C16 -72.2(8) . . . . ?
C21 N6 C19 C16 106.8(7) . . . . ?
C17 C16 C19 N6 108.3(6) . . . . ?
C15 C16 C19 N6 -69.8(7) . . . . ?
C21 N6 C20 N7 -0.6(7) . . . . ?
C19 N6 C20 N7 178.5(5) . . . . ?
C22 N7 C20 N6 1.2(7) . . . . ?
C23 N7 C20 N6 -175.3(5) . . . . ?
C20 N6 C21 C22 -0.2(7) . . . . ?
C19 N6 C21 C22 -179.3(6) . . . . ?
N6 C21 C22 N7 0.9(7) . . . . ?
C20 N7 C22 C21 -1.4(7) . . . . ?
C23 N7 C22 C21 175.1(6) . . . . ?
C27 N8 C23 C24 0.3(9) . . . . ?
C27 N8 C23 N7 178.9(5) . . . . ?
C20 N7 C23 N8 1.5(8) . . . . ?
C22 N7 C23 N8 -174.4(6) . . . . ?
C20 N7 C23 C24 -179.8(6) . . . . ?
C22 N7 C23 C24 4.3(9) . . . . ?
N8 C23 C24 C25 1.2(10) . . . . ?
N7 C23 C24 C25 -177.2(5) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C23 N8 C27 C26 -1.5(9) . . . . ?
C23 N8 C27 N9 179.9(5) . . . . ?
C25 C26 C27 N8 1.0(9) . . . . ?
C25 C26 C27 N9 179.5(5) . . . . ?
C28 N9 C27 N8 174.2(5) . . . . ?
C29 N9 C27 N8 -4.6(8) . . . . ?
C28 N9 C27 C26 -4.4(9) . . . . ?
C29 N9 C27 C26 176.8(6) . . . . ?
C30 N10 C28 N9 0.3(7) . . . . ?
C31 N10 C28 N9 179.3(5) . . . . ?
C29 N9 C28 N10 0.1(7) . . . . ?
C27 N9 C28 N10 -178.9(5) . . . . ?
C28 N9 C29 C30 -0.4(7) . . . . ?
C27 N9 C29 C30 178.6(5) . . . . ?
N9 C29 C30 N10 0.6(6) . . . . ?
C28 N10 C30 C29 -0.6(7) . . . . ?
C31 N10 C30 C29 -179.6(5) . . . . ?
C28 N10 C31 C32 -108.3(6) . . . . ?
C30 N10 C31 C32 70.6(7) . . . . ?
N10 C31 C32 C37 74.2(7) . . . . ?
N10 C31 C32 C33 -106.4(6) . . . . ?
C37 C32 C33 C34 -2.1(8) . . . . ?
C31 C32 C33 C34 178.4(5) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C33 C34 C35 C38 -175.0(5) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C38 C35 C36 C37 175.7(5) . . . . ?
C35 C36 C37 C32 -1.8(9) . . . . ?
C33 C32 C37 C36 2.8(8) . . . . ?
C31 C32 C37 C36 -177.7(5) . . . . ?
C1 N1 C38 C35 65.9(7) . . . . ?
C2 N1 C38 C35 -107.0(6) . . . . ?
C36 C35 C38 N1 -132.9(6) . . . . ?
C34 C35 C38 N1 42.5(7) . . . . ?
O1 S1 C39 C44 -75.3(5) . . . . ?
O3 S1 C39 C44 44.1(5) . . . . ?
O2 S1 C39 C44 165.7(5) . . . . ?
O1 S1 C39 C40 99.4(5) . . . . ?
O3 S1 C39 C40 -141.2(5) . . . . ?
O2 S1 C39 C40 -19.6(6) . . . . ?
C44 C39 C40 C41 1.0(9) . . . . ?
S1 C39 C40 C41 -173.6(5) . . . . ?
C39 C40 C41 C42 2.0(9) . . . . ?
C40 C41 C42 C43 -3.1(9) . . . . ?
C40 C41 C42 C45 173.8(5) . . . . ?
C41 C42 C43 C44 1.4(9) . . . . ?
C45 C42 C43 C44 -175.5(6) . . . . ?
C42 C43 C44 C39 1.5(10) . . . . ?
C40 C39 C44 C43 -2.8(9) . . . . ?
S1 C39 C44 C43 172.2(5) . . . . ?
C41 C42 C45 C46 -25.0(9) . . . . ?
C43 C42 C45 C46 151.8(6) . . . . ?
C41 C42 C45 C50 159.2(6) . . . . ?
C43 C42 C45 C50 -24.0(9) . . . . ?
C50 C45 C46 C47 0.5(9) . . . . ?
C42 C45 C46 C47 -175.5(6) . . . . ?
C45 C46 C47 C48 1.7(9) . . . . ?
C46 C47 C48 C49 -1.7(9) . . . . ?
C46 C47 C48 S2 -179.9(5) . . . . ?
O6 S2 C48 C47 -145.4(5) . . . . ?
O5 S2 C48 C47 94.3(5) . . . . ?
O4 S2 C48 C47 -24.8(6) . . . . ?
O6 S2 C48 C49 36.6(6) . . . . ?
O5 S2 C48 C49 -83.7(6) . . . . ?
O4 S2 C48 C49 157.2(5) . . . . ?
C47 C48 C49 C50 -0.3(9) . . . . ?
S2 C48 C49 C50 177.8(5) . . . . ?
C48 C49 C50 C45 2.5(10) . . . . ?
C46 C45 C50 C49 -2.5(9) . . . . ?
C42 C45 C50 C49 173.5(6) . . . . ?
O7 S3 C51 C52 -105.6(5) . . . . ?
O9 S3 C51 C52 14.2(6) . . . . ?
O8 S3 C51 C52 135.2(5) . . . . ?
O7 S3 C51 C56 76.0(6) . . . . ?
O9 S3 C51 C56 -164.2(5) . . . . ?
O8 S3 C51 C56 -43.1(6) . . . . ?
C56 C51 C52 C53 0.1(9) . . . . ?
S3 C51 C52 C53 -178.3(5) . . . . ?
C51 C52 C53 C54 2.6(10) . . . . ?
C52 C53 C54 C55 -3.5(10) . . . . ?
C52 C53 C54 C57 172.7(6) . . . . ?
C53 C54 C55 C56 1.9(11) . . . . ?
C57 C54 C55 C56 -174.3(7) . . . . ?
C54 C55 C56 C51 0.7(11) . . . . ?
C52 C51 C56 C55 -1.7(10) . . . . ?
S3 C51 C56 C55 176.7(6) . . . . ?
C55 C54 C57 C58 -138.2(8) . . . . ?
C53 C54 C57 C58 45.8(10) . . . . ?
C55 C54 C57 C62 43.9(10) . . . . ?
C53 C54 C57 C62 -132.1(7) . . . . ?
C62 C57 C58 C59 0.8(11) . . . . ?
C54 C57 C58 C59 -177.1(7) . . . . ?
C57 C58 C59 C60 -1.1(12) . . . . ?
C58 C59 C60 C61 1.5(11) . . . . ?
C58 C59 C60 S4 178.4(6) . . . . ?
O10 S4 C60 C59 -107.2(6) . . . . ?
O12 S4 C60 C59 13.2(6) . . . . ?
O11 S4 C60 C59 132.7(6) . . . . ?
O10 S4 C60 C61 69.6(6) . . . . ?
O12 S4 C60 C61 -169.9(5) . . . . ?
O11 S4 C60 C61 -50.5(6) . . . . ?
C59 C60 C61 C62 -1.7(10) . . . . ?
S4 C60 C61 C62 -178.6(5) . . . . ?
C60 C61 C62 C57 1.4(10) . . . . ?
C58 C57 C62 C61 -0.9(10) . . . . ?
C54 C57 C62 C61 177.0(6) . . . . ?
C65 N11 C63 O13 -179.1(7) . . . . ?
C64 N11 C63 O13 -0.9(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.116
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1012722'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PUBL018_GLOBAL              
;
PROBLEM: The author field is longer than 65 characters.
RESPONSE: It is the exact author list.
;
_vrf_PUBL019_GLOBAL              
;
PROBLEM: The author field is longer than 8 words.
RESPONSE: It is the exact author list.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H69 N10 O21.50 S4'
_chemical_formula_weight         1426.51

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                   14.166(3)
_cell_length_b                   16.380(3)
_cell_length_c                   18.029(4)
_cell_angle_alpha                103.04(3)
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                98.05(3)
_cell_volume                     3733.8(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9701
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1494
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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       
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25259
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13040
_reflns_number_gt                6242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELEX/PC
_computing_publication_material  SHELEX/PC

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0239P)²+15.0000P] where P=(Fo²+2Fc²)/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         13040
_refine_ls_number_parameters     912
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.1985
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.029
_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 0.63747(14) 0.05604(14) -0.27351(13) 0.0566(6) Uani 1 1 d U . .
S2 S -0.08138(14) -0.21359(14) -0.23570(13) 0.0568(6) Uani 1 1 d U . .
S3 S 0.70962(13) -0.22620(13) 0.04614(11) 0.0507(5) Uani 1 1 d U . .
S4 S 0.07207(14) -0.73091(13) -0.43156(12) 0.0549(5) Uani 1 1 d U . .
N1 N 0.5641(4) -0.2759(4) -0.2992(4) 0.0604(18) Uani 1 1 d U . .
N2 N 0.5020(4) -0.2273(4) -0.2072(4) 0.0505(15) Uani 1 1 d U . .
N3 N 0.3418(4) -0.2859(4) -0.2072(4) 0.0487(15) Uani 1 1 d U . .
N4 N 0.1793(4) -0.3578(4) -0.2210(4) 0.0506(15) Uani 1 1 d U . .
N5 N 0.0298(4) -0.4487(4) -0.2559(4) 0.0580(17) Uani 1 1 d U . .
N6 N -0.0219(4) -0.9066(4) -0.2461(3) 0.0450(14) Uani 1 1 d U . .
N7 N 0.0497(4) -0.9589(3) -0.3306(3) 0.0399(13) Uani 1 1 d U . .
N8 N 0.2096(4) -0.8942(3) -0.3310(3) 0.0391(13) Uani 1 1 d U . .
N9 N 0.3697(4) -0.8212(3) -0.3212(3) 0.0405(13) Uani 1 1 d U . .
N10 N 0.5187(4) -0.7296(4) -0.2880(3) 0.0473(15) Uani 1 1 d U . .
C1 C 0.4806(5) -0.2883(5) -0.2795(5) 0.055(2) Uani 1 1 d U . .
H1A H 0.4199 -0.3305 -0.3096 0.067 Uiso 1 1 calc R . .
C2 C 0.6394(6) -0.2045(5) -0.2378(6) 0.071(2) Uani 1 1 d U . .
H2A H 0.7042 -0.1830 -0.2369 0.085 Uiso 1 1 calc R . .
C3 C 0.6008(6) -0.1726(5) -0.1803(6) 0.067(2) Uani 1 1 d U . .
H3A H 0.6325 -0.1254 -0.1336 0.081 Uiso 1 1 calc R . .
C4 C 0.4307(5) -0.2216(5) -0.1657(4) 0.0496(18) Uani 1 1 d U . .
C5 C 0.4524(6) -0.1576(5) -0.0929(5) 0.063(2) Uani 1 1 d U . .
H5A H 0.5139 -0.1157 -0.0683 0.076 Uiso 1 1 calc R . .
C6 C 0.3778(6) -0.1592(6) -0.0587(5) 0.068(2) Uani 1 1 d U . .
H6A H 0.3881 -0.1178 -0.0102 0.081 Uiso 1 1 calc R . .
C7 C 0.2855(6) -0.2252(5) -0.0993(5) 0.060(2) Uani 1 1 d U . .
H7A H 0.2345 -0.2276 -0.0776 0.072 Uiso 1 1 calc R . .
C8 C 0.2721(5) -0.2869(5) -0.1725(4) 0.0494(18) Uani 1 1 d U . .
C9 C 0.1022(5) -0.3807(5) -0.1954(5) 0.058(2) Uani 1 1 d U . .
H9A H 0.0992 -0.3546 -0.1450 0.070 Uiso 1 1 calc R . .
C10 C 0.1531(5) -0.4131(5) -0.3003(4) 0.0522(19) Uani 1 1 d U . .
H10A H 0.1920 -0.4116 -0.3327 0.063 Uiso 1 1 calc R . .
C11 C 0.0600(5) -0.4699(5) -0.3222(5) 0.060(2) Uani 1 1 d U . .
H11A H 0.0247 -0.5136 -0.3713 0.072 Uiso 1 1 calc R . .
C12 C -0.0685(5) -0.4937(5) -0.2522(5) 0.066(2) Uani 1 1 d U . .
H12A H -0.1248 -0.5039 -0.3045 0.079 Uiso 1 1 calc R . .
H12B H -0.0840 -0.4563 -0.2100 0.079 Uiso 1 1 calc R . .
C13 C -0.0610(5) -0.5845(5) -0.2324(5) 0.0524(19) Uani 1 1 d U . .
C14 C -0.1282(5) -0.6650(5) -0.2864(5) 0.055(2) Uani 1 1 d U . .
H14A H -0.1778 -0.6652 -0.3358 0.067 Uiso 1 1 calc R . .
C15 C -0.1225(5) -0.7478(5) -0.2678(4) 0.0519(19) Uani 1 1 d U . .
H15A H -0.1689 -0.7981 -0.3050 0.062 Uiso 1 1 calc R . .
C16 C -0.0499(5) -0.7521(5) -0.1965(4) 0.0450(17) Uani 1 1 d U . .
C17 C 0.0184(6) -0.6704(5) -0.1417(5) 0.061(2) Uani 1 1 d U . .
H17A H 0.0693 -0.6704 -0.0932 0.073 Uiso 1 1 calc R . .
C18 C 0.0111(6) -0.5875(6) -0.1592(5) 0.066(2) Uani 1 1 d U . .
H18A H 0.0551 -0.5367 -0.1209 0.080 Uiso 1 1 calc R . .
C19 C -0.0408(5) -0.8436(5) -0.1794(4) 0.054(2) Uani 1 1 d U . .
H19A H 0.0153 -0.8339 -0.1271 0.064 Uiso 1 1 calc R . .
H19B H -0.1039 -0.8693 -0.1749 0.064 Uiso 1 1 calc R . .
C20 C 0.0622(5) -0.8905(5) -0.2634(4) 0.0440(17) Uani 1 1 d U . .
H20A H 0.1181 -0.8432 -0.2360 0.053 Uiso 1 1 calc R . .
C21 C -0.0892(5) -0.9862(5) -0.3028(4) 0.0503(19) Uani 1 1 d U . .
H21A H -0.1525 -1.0113 -0.3031 0.060 Uiso 1 1 calc R . .
C22 C -0.0455(5) -1.0194(5) -0.3562(4) 0.0485(18) Uani 1 1 d U . .
H22A H -0.0720 -1.0700 -0.3996 0.058 Uiso 1 1 calc R . .
C23 C 0.1246(5) -0.9628(4) -0.3694(4) 0.0378(16) Uani 1 1 d U . .
C24 C 0.1055(5) -1.0320(4) -0.4397(4) 0.0462(17) Uani 1 1 d U . .
H24A H 0.0453 -1.0754 -0.4629 0.055 Uiso 1 1 calc R . .
C25 C 0.1816(5) -1.0314(4) -0.4723(4) 0.0457(17) Uani 1 1 d U . .
H25A H 0.1740 -1.0753 -0.5183 0.055 Uiso 1 1 calc R . .
C26 C 0.2717(5) -0.9623(4) -0.4341(4) 0.0456(17) Uani 1 1 d U . .
H26A H 0.3244 -0.9610 -0.4540 0.055 Uiso 1 1 calc R . .
C27 C 0.2794(5) -0.8953(4) -0.3645(4) 0.0384(16) Uani 1 1 d U . .
C28 C 0.4490(5) -0.8007(4) -0.3452(4) 0.0451(18) Uani 1 1 d U . .
H28A H 0.4548 -0.8306 -0.3933 0.054 Uiso 1 1 calc R . .
C29 C 0.3930(5) -0.7588(4) -0.2440(4) 0.0420(17) Uani 1 1 d U . .
H29A H 0.3527 -0.7567 -0.2124 0.050 Uiso 1 1 calc R . .
C30 C 0.4859(5) -0.7020(5) -0.2244(4) 0.0519(19) Uani 1 1 d U . .
H30A H 0.5194 -0.6549 -0.1779 0.062 Uiso 1 1 calc R . .
C31 C 0.6148(5) -0.6845(5) -0.2936(5) 0.054(2) Uani 1 1 d U . .
H31A H 0.6310 -0.7228 -0.3348 0.065 Uiso 1 1 calc R . .
H31B H 0.6716 -0.6718 -0.2411 0.065 Uiso 1 1 calc R . .
C32 C 0.6039(5) -0.5960(5) -0.3172(4) 0.0487(19) Uani 1 1 d U . .
C33 C 0.6814(5) -0.5161(5) -0.2712(5) 0.0515(19) Uani 1 1 d U . .
H33A H 0.7390 -0.5168 -0.2274 0.062 Uiso 1 1 calc R . .
C34 C 0.6734(6) -0.4335(5) -0.2902(5) 0.057(2) Uani 1 1 d U . .
H34A H 0.7258 -0.3843 -0.2589 0.068 Uiso 1 1 calc R . .
C35 C 0.5871(6) -0.4286(5) -0.3554(5) 0.055(2) Uani 1 1 d U . .
C36 C 0.5116(6) -0.5098(6) -0.4017(5) 0.062(2) Uani 1 1 d U . .
H36A H 0.4541 -0.5098 -0.4459 0.075 Uiso 1 1 calc R . .
C37 C 0.5204(5) -0.5918(5) -0.3830(4) 0.057(2) Uani 1 1 d U . .
H37A H 0.4694 -0.6415 -0.4155 0.069 Uiso 1 1 calc R . .
C38 C 0.5745(6) -0.3387(5) -0.3717(5) 0.070(2) Uani 1 1 d U . .
H38A H 0.6339 -0.3132 -0.3811 0.083 Uiso 1 1 calc R . .
H38B H 0.5138 -0.3481 -0.4209 0.083 Uiso 1 1 calc R . .
C39 C 0.5190(5) 0.0104(5) -0.2643(4) 0.0451(17) Uani 1 1 d U . .
C40 C 0.4914(5) 0.0568(5) -0.2028(4) 0.0515(19) Uani 1 1 d U . .
H40A H 0.5338 0.1091 -0.1662 0.062 Uiso 1 1 calc R . .
C41 C 0.3972(5) 0.0224(5) -0.1977(4) 0.0498(18) Uani 1 1 d U . .
H41A H 0.3777 0.0528 -0.1573 0.060 Uiso 1 1 calc R . .
C42 C 0.3304(5) -0.0594(4) -0.2539(4) 0.0412(16) Uani 1 1 d U . .
C43 C 0.3615(5) -0.1054(5) -0.3143(4) 0.0506(19) Uani 1 1 d U . .
H43A H 0.3206 -0.1585 -0.3503 0.061 Uiso 1 1 calc R . .
C44 C 0.4547(5) -0.0707(5) -0.3200(4) 0.0505(19) Uani 1 1 d U . .
H44A H 0.4747 -0.1008 -0.3603 0.061 Uiso 1 1 calc R . .
C45 C 0.2278(5) -0.0965(4) -0.2510(4) 0.0386(16) Uani 1 1 d U . .
C46 C 0.2017(5) -0.0567(5) -0.1848(4) 0.0502(19) Uani 1 1 d U . .
H46A H 0.2466 -0.0078 -0.1440 0.060 Uiso 1 1 calc R . .
C47 C 0.1069(5) -0.0915(5) -0.1807(4) 0.0514(19) Uani 1 1 d U . .
H47A H 0.0894 -0.0649 -0.1375 0.062 Uiso 1 1 calc R . .
C48 C 0.0373(5) -0.1679(5) -0.2429(4) 0.0444(17) Uani 1 1 d U . .
C49 C 0.0613(5) -0.2079(5) -0.3094(4) 0.0474(18) Uani 1 1 d U . .
H49A H 0.0161 -0.2566 -0.3502 0.057 Uiso 1 1 calc R . .
C50 C 0.1553(5) -0.1725(4) -0.3127(4) 0.0434(17) Uani 1 1 d U . .
H50A H 0.1719 -0.1990 -0.3566 0.052 Uiso 1 1 calc R . .
C51 C 0.6060(5) -0.3209(4) -0.0238(4) 0.0438(17) Uani 1 1 d U . .
C52 C 0.5144(5) -0.3429(5) -0.0110(4) 0.0488(18) Uani 1 1 d U . .
H52A H 0.5080 -0.3122 0.0365 0.059 Uiso 1 1 calc R . .
C53 C 0.4319(5) -0.4107(4) -0.0693(4) 0.0461(18) Uani 1 1 d U . .
H53A H 0.3722 -0.4231 -0.0589 0.055 Uiso 1 1 calc R . .
C54 C 0.4361(5) -0.4605(4) -0.1422(4) 0.0385(16) Uani 1 1 d U . .
C55 C 0.5292(5) -0.4406(5) -0.1537(4) 0.055(2) Uani 1 1 d U . .
H55A H 0.5360 -0.4728 -0.2005 0.066 Uiso 1 1 calc R . .
C56 C 0.6135(5) -0.3724(5) -0.0954(4) 0.0518(19) Uani 1 1 d U . .
H56A H 0.6743 -0.3614 -0.1045 0.062 Uiso 1 1 calc R . .
C57 C 0.3454(5) -0.5283(4) -0.2107(4) 0.0419(16) Uani 1 1 d U . .
C58 C 0.2654(5) -0.5792(4) -0.1983(4) 0.0474(18) Uani 1 1 d U . .
H58A H 0.2670 -0.5712 -0.1451 0.057 Uiso 1 1 calc R . .
C59 C 0.1821(5) -0.6425(4) -0.2651(4) 0.0492(18) Uani 1 1 d U . .
H59A H 0.1311 -0.6748 -0.2547 0.059 Uiso 1 1 calc R . .
C60 C 0.1778(5) -0.6554(4) -0.3445(4) 0.0437(17) Uani 1 1 d U . .
C61 C 0.2576(5) -0.6053(4) -0.3577(4) 0.0465(18) Uani 1 1 d U . .
H61A H 0.2568 -0.6145 -0.4108 0.056 Uiso 1 1 calc R . .
C62 C 0.3380(5) -0.5420(4) -0.2922(4) 0.0467(18) Uani 1 1 d U . .
H62A H 0.3874 -0.5086 -0.3033 0.056 Uiso 1 1 calc R . .
O1 O 0.6103(4) 0.0489(5) -0.3595(4) 0.101(2) Uani 1 1 d . . .
O1W O 0.0942(17) -0.3592(17) -0.0198(11) 0.072(4) Uani 0.25 1 d P A 1
O1WA O 0.2041(14) -0.1755(17) 0.0572(10) 0.072(4) Uani 0.25 1 d P B 2
O1WB O 0.2218(14) -0.0712(18) 0.0531(10) 0.072(4) Uani 0.25 1 d P C 3
O1WC O 0.1103(17) -0.2927(17) -0.0098(12) 0.072(4) Uani 0.25 1 d P D 4
O2 O 0.6722(4) 0.1512(4) -0.2250(4) 0.0858(19) Uani 1 1 d . . .
O2W O 0.1513(5) -0.5771(4) -0.5564(4) 0.111(2) Uani 1 1 d . . .
O3W O 0.2886(4) -0.4061(4) -0.4375(4) 0.093(2) Uani 1 1 d . . .
O3 O 0.7077(4) 0.0010(4) -0.2459(5) 0.108(3) Uani 1 1 d . . .
O4W O 0.4267(4) -0.8663(4) -0.5331(3) 0.0837(19) Uani 1 1 d . . .
O4 O -0.1518(5) -0.2609(6) -0.3158(4) 0.149(4) Uani 1 1 d . . .
O5W O 0.6467(4) -0.8397(4) -0.4556(3) 0.0817(18) Uani 1 1 d . . .
O5 O -0.1136(5) -0.1364(4) -0.1959(5) 0.104(2) Uani 1 1 d . . .
O6W O 0.7319(4) -0.2207(4) -0.4592(4) 0.0868(19) Uani 1 1 d . . .
O6 O -0.0570(5) -0.2713(4) -0.1829(4) 0.095(2) Uani 1 1 d . . .
O7W O 0.2104(4) -0.2675(4) -0.4992(3) 0.0772(17) Uani 1 1 d . . .
O7 O 0.6687(5) -0.1456(4) 0.0405(4) 0.101(2) Uani 1 1 d . . .
O8 O 0.7940(4) -0.2262(4) 0.0175(3) 0.0797(18) Uani 1 1 d . . .
O8W O 0.737(2) -0.567(2) -0.0668(14) 0.124(6) Uani 0.25 1 d P E 1
O8WA O 0.845(2) -0.505(2) -0.0685(14) 0.124(6) Uani 0.25 1 d P F 2
O8WB O 0.708(2) -0.673(2) -0.0790(14) 0.124(6) Uani 0.25 1 d P G 3
O8WC O 0.726(2) -0.012(2) -0.0270(14) 0.124(6) Uani 0.25 1 d P H 4
O9 O 0.7360(4) -0.2402(4) 0.1252(3) 0.091(2) Uani 1 1 d . . .
O9W O -0.1186(10) -0.0771(8) -0.0305(8) 0.037(3) Uani 0.30 1 d P I 1
O9WA O -0.1009(17) 0.0138(19) -0.0641(13) 0.073(9) Uani 0.20 1 d P J 2
O10 O 0.0274(4) -0.6717(4) -0.4790(4) 0.093(2) Uani 1 1 d . . .
O10W O 0.8833(6) -0.3365(7) -0.0729(4) 0.144(3) Uani 1 1 d . . .
O11 O 0.0022(4) -0.7776(4) -0.4014(3) 0.087(2) Uani 1 1 d . . .
O12 O 0.1159(3) -0.7942(3) -0.4766(3) 0.0573(14) Uani 1 1 d . . .


_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 O1 1.440(6) . ?
S1 O3 1.473(6) . ?
S1 O2 1.523(6) . ?
S1 C39 1.815(6) . ?
S2 O4 1.413(6) . ?
S2 O6 1.482(6) . ?
S2 O5 1.514(6) . ?
S2 C48 1.800(6) . ?
S3 O9 1.428(5) . ?
S3 O8 1.452(5) . ?
S3 O7 1.524(6) . ?
S3 C51 1.842(7) . ?
S4 O11 1.482(5) . ?
S4 O12 1.502(5) . ?
S4 O10 1.503(6) . ?
S4 C60 1.808(7) . ?
N1 C1 1.346(8) . ?
N1 C2 1.417(10) . ?
N1 C38 1.533(9) . ?
N2 C1 1.361(9) . ?
N2 C3 1.412(9) . ?
N2 C4 1.446(8) . ?
N3 C8 1.333(8) . ?
N3 C4 1.377(8) . ?
N4 C9 1.360(8) . ?
N4 C10 1.403(9) . ?
N4 C8 1.479(9) . ?
N5 C9 1.366(9) . ?
N5 C11 1.388(9) . ?
N5 C12 1.512(8) . ?
N6 C20 1.335(7) . ?
N6 C21 1.434(8) . ?
N6 C19 1.522(8) . ?
N7 C20 1.393(8) . ?
N7 C22 1.419(7) . ?
N7 C23 1.455(7) . ?
N8 C27 1.321(7) . ?
N8 C23 1.379(8) . ?
N9 C28 1.360(7) . ?
N9 C29 1.431(8) . ?
N9 C27 1.479(8) . ?
N10 C28 1.360(8) . ?
N10 C30 1.384(8) . ?
N10 C31 1.501(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(11) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(10) . ?
C5 C6 1.389(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.423(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.406(10) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.615(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.389(10) . ?
C13 C14 1.429(10) . ?
C14 C15 1.476(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.376(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.451(10) . ?
C16 C19 1.610(10) . ?
C17 C18 1.470(11) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.365(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.415(9) . ?
C24 C25 1.390(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.428(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.430(9) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.614(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.390(10) . ?
C32 C33 1.451(9) . ?
C33 C34 1.479(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.411(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.454(10) . ?
C35 C38 1.588(11) . ?
C36 C37 1.469(11) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.399(9) . ?
C39 C44 1.432(9) . ?
C40 C41 1.414(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.452(9) . ?
C41 H41A 0.9300 . ?
C42 C43 1.411(9) . ?
C42 C45 1.519(8) . ?
C43 C44 1.408(8) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.413(8) . ?
C45 C50 1.447(9) . ?
C46 C47 1.416(8) . ?
C46 H46A 0.9300 . ?
C47 C48 1.442(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.401(9) . ?
C49 C50 1.403(8) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.404(8) . ?
C51 C56 1.419(9) . ?
C52 C53 1.412(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.407(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.408(8) . ?
C54 C57 1.526(8) . ?
C55 C56 1.427(9) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C62 1.401(8) . ?
C57 C58 1.421(8) . ?
C58 C59 1.435(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.378(9) . ?
C59 H59A 0.9300 . ?
C60 C61 1.421(9) . ?
C61 C62 1.409(9) . ?
C61 H61A 0.9300 . ?
C62 H62A 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
O1 S1 O3 112.2(4) . . ?
O1 S1 O2 108.6(4) . . ?
O3 S1 O2 116.6(4) . . ?
O1 S1 C39 105.5(3) . . ?
O3 S1 C39 104.7(3) . . ?
O2 S1 C39 108.5(3) . . ?
O4 S2 O6 110.6(5) . . ?
O4 S2 O5 114.2(5) . . ?
O6 S2 O5 112.2(4) . . ?
O4 S2 C48 108.2(3) . . ?
O6 S2 C48 106.9(3) . . ?
O5 S2 C48 104.3(3) . . ?
O9 S3 O8 112.1(4) . . ?
O9 S3 O7 114.2(4) . . ?
O8 S3 O7 110.3(4) . . ?
O9 S3 C51 104.6(3) . . ?
O8 S3 C51 106.8(3) . . ?
O7 S3 C51 108.2(3) . . ?
O11 S4 O12 109.3(3) . . ?
O11 S4 O10 115.2(4) . . ?
O12 S4 O10 113.5(3) . . ?
O11 S4 C60 109.1(3) . . ?
O12 S4 C60 108.1(3) . . ?
O10 S4 C60 101.2(3) . . ?
C1 N1 C2 108.8(7) . . ?
C1 N1 C38 122.5(6) . . ?
C2 N1 C38 128.3(6) . . ?
C1 N2 C3 110.9(6) . . ?
C1 N2 C4 122.9(6) . . ?
C3 N2 C4 126.2(7) . . ?
C8 N3 C4 116.0(6) . . ?
C9 N4 C10 107.2(6) . . ?
C9 N4 C8 125.0(6) . . ?
C10 N4 C8 127.8(5) . . ?
C9 N5 C11 109.4(6) . . ?
C9 N5 C12 125.6(6) . . ?
C11 N5 C12 125.0(7) . . ?
C20 N6 C21 109.3(5) . . ?
C20 N6 C19 122.5(5) . . ?
C21 N6 C19 128.1(5) . . ?
C20 N7 C22 111.1(5) . . ?
C20 N7 C23 122.5(5) . . ?
C22 N7 C23 126.3(5) . . ?
C27 N8 C23 115.0(5) . . ?
C28 N9 C29 106.3(5) . . ?
C28 N9 C27 126.9(5) . . ?
C29 N9 C27 126.8(5) . . ?
C28 N10 C30 109.9(5) . . ?
C28 N10 C31 125.8(5) . . ?
C30 N10 C31 124.3(6) . . ?
N1 C1 N2 107.0(6) . . ?
N1 C1 H1A 126.5 . . ?
N2 C1 H1A 126.5 . . ?
C3 C2 N1 108.5(7) . . ?
C3 C2 H2A 125.8 . . ?
N1 C2 H2A 125.8 . . ?
C2 C3 N2 104.8(7) . . ?
C2 C3 H3A 127.6 . . ?
N2 C3 H3A 127.6 . . ?
N3 C4 C5 125.9(6) . . ?
N3 C4 N2 111.7(6) . . ?
C5 C4 N2 122.3(6) . . ?
C6 C5 C4 117.0(7) . . ?
C6 C5 H5A 121.5 . . ?
C4 C5 H5A 121.5 . . ?
C5 C6 C7 118.7(8) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
N3 C8 C7 123.0(7) . . ?
N3 C8 N4 112.5(6) . . ?
C7 C8 N4 124.5(6) . . ?
N4 C9 N5 108.6(7) . . ?
N4 C9 H9A 125.7 . . ?
N5 C9 H9A 125.7 . . ?
C11 C10 N4 108.7(6) . . ?
C11 C10 H10A 125.7 . . ?
N4 C10 H10A 125.7 . . ?
C10 C11 N5 106.1(7) . . ?
C10 C11 H11A 127.0 . . ?
N5 C11 H11A 127.0 . . ?
N5 C12 C13 112.7(6) . . ?
N5 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N5 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 116.2(7) . . ?
C18 C13 C12 120.7(7) . . ?
C14 C13 C12 123.1(7) . . ?
C13 C14 C15 123.2(7) . . ?
C13 C14 H14A 118.4 . . ?
C15 C14 H14A 118.4 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 115.5(7) . . ?
C15 C16 C19 120.6(6) . . ?
C17 C16 C19 123.8(7) . . ?
C16 C17 C18 123.3(7) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C13 C18 C17 120.5(7) . . ?
C13 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
N6 C19 C16 113.4(5) . . ?
N6 C19 H19A 108.9 . . ?
C16 C19 H19A 108.9 . . ?
N6 C19 H19B 108.9 . . ?
C16 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N6 C20 N7 106.3(5) . . ?
N6 C20 H20A 126.9 . . ?
N7 C20 H20A 126.9 . . ?
C22 C21 N6 109.0(5) . . ?
C22 C21 H21A 125.5 . . ?
N6 C21 H21A 125.5 . . ?
C21 C22 N7 104.3(6) . . ?
C21 C22 H22A 127.9 . . ?
N7 C22 H22A 127.9 . . ?
N8 C23 C24 126.9(5) . . ?
N8 C23 N7 113.2(5) . . ?
C24 C23 N7 119.9(5) . . ?
C25 C24 C23 116.3(6) . . ?
C25 C24 H24A 121.9 . . ?
C23 C24 H24A 121.9 . . ?
C24 C25 C26 118.9(6) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C25 C26 C27 118.8(6) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
N8 C27 C26 124.1(6) . . ?
N8 C27 N9 113.4(5) . . ?
C26 C27 N9 122.5(5) . . ?
N9 C28 N10 109.4(5) . . ?
N9 C28 H28A 125.3 . . ?
N10 C28 H28A 125.3 . . ?
C30 C29 N9 108.3(5) . . ?
C30 C29 H29A 125.9 . . ?
N9 C29 H29A 125.9 . . ?
N10 C30 C29 106.2(6) . . ?
N10 C30 H30A 126.9 . . ?
C29 C30 H30A 126.9 . . ?
N10 C31 C32 112.8(5) . . ?
N10 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N10 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 116.1(7) . . ?
C37 C32 C31 122.1(6) . . ?
C33 C32 C31 121.8(7) . . ?
C32 C33 C34 123.4(7) . . ?
C32 C33 H33A 118.3 . . ?
C34 C33 H33A 118.3 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 115.0(7) . . ?
C34 C35 C38 120.6(7) . . ?
C36 C35 C38 124.3(7) . . ?
C35 C36 C37 124.1(7) . . ?
C35 C36 H36A 117.9 . . ?
C37 C36 H36A 117.9 . . ?
C32 C37 C36 120.7(7) . . ?
C32 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
N1 C38 C35 112.0(6) . . ?
N1 C38 H38A 109.2 . . ?
C35 C38 H38A 109.2 . . ?
N1 C38 H38B 109.2 . . ?
C35 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C44 121.1(6) . . ?
C40 C39 S1 118.5(5) . . ?
C44 C39 S1 120.4(5) . . ?
C39 C40 C41 118.3(6) . . ?
C39 C40 H40A 120.8 . . ?
C41 C40 H40A 120.8 . . ?
C40 C41 C42 121.6(6) . . ?
C40 C41 H41A 119.2 . . ?
C42 C41 H41A 119.2 . . ?
C43 C42 C41 118.7(6) . . ?
C43 C42 C45 118.8(6) . . ?
C41 C42 C45 122.5(5) . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C39 120.6(6) . . ?
C43 C44 H44A 119.7 . . ?
C39 C44 H44A 119.7 . . ?
C46 C45 C50 118.1(5) . . ?
C46 C45 C42 119.2(6) . . ?
C50 C45 C42 122.7(5) . . ?
C45 C46 C47 119.7(6) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C46 C47 C48 120.6(6) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C49 C48 C47 120.5(6) . . ?
C49 C48 S2 119.2(5) . . ?
C47 C48 S2 120.3(5) . . ?
C48 C49 C50 118.2(6) . . ?
C48 C49 H49A 120.9 . . ?
C50 C49 H49A 120.9 . . ?
C49 C50 C45 122.8(6) . . ?
C49 C50 H50A 118.6 . . ?
C45 C50 H50A 118.6 . . ?
C52 C51 C56 117.1(6) . . ?
C52 C51 S3 121.7(5) . . ?
C56 C51 S3 121.1(5) . . ?
C51 C52 C53 121.0(6) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C54 C53 C52 122.8(6) . . ?
C54 C53 H53A 118.6 . . ?
C52 C53 H53A 118.6 . . ?
C53 C54 C55 116.3(6) . . ?
C53 C54 C57 124.5(5) . . ?
C55 C54 C57 119.0(5) . . ?
C54 C55 C56 121.6(6) . . ?
C54 C55 H55A 119.2 . . ?
C56 C55 H55A 119.2 . . ?
C51 C56 C55 121.1(6) . . ?
C51 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C62 C57 C58 116.4(6) . . ?
C62 C57 C54 119.0(5) . . ?
C58 C57 C54 124.6(5) . . ?
C57 C58 C59 122.3(6) . . ?
C57 C58 H58A 118.9 . . ?
C59 C58 H58A 118.9 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 118.3(6) . . ?
C59 C60 S4 122.1(5) . . ?
C61 C60 S4 119.6(5) . . ?
C62 C61 C60 121.4(6) . . ?
C62 C61 H61A 119.3 . . ?
C60 C61 H61A 119.3 . . ?
C57 C62 C61 121.6(6) . . ?
C57 C62 H62A 119.2 . . ?
C61 C62 H62A 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.079
