# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_1
_database_code_depnum_ccdc_archive 'CCDC 1426992'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H72 N8 O19 S24'
_chemical_formula_weight         2267.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m  '
_symmetry_space_group_name_Hall  '-P 2yb  '

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

_cell_length_a                   10.8302(4)
_cell_length_b                   33.4895(16)
_cell_length_c                   13.8319(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.191(4)
_cell_angle_gamma                90.00
_cell_volume                     4952.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4308
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      72.4

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light black'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_T_max  0.3467
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20829
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         73.69
_reflns_number_total             9892
_reflns_number_gt                6181
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0100P)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         9892
_refine_ls_number_parameters     638
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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 0.65323(14) 0.29403(5) -0.29241(12) 0.0450(4) Uani 1 1 d . . .
S2 S 0.9108(2) 0.29402(7) -0.13532(16) 0.0730(6) Uani 1 1 d . . .
S3 S 1.1652(2) 0.30105(9) -0.01409(17) 0.0869(8) Uani 1 1 d . . .
S4 S 0.93203(17) 0.29372(6) 0.58842(15) 0.0629(5) Uani 1 1 d . . .
S7 S 0.88390(17) 0.49243(6) 0.14907(13) 0.0582(5) Uani 1 1 d . . .
S8 S 1.04564(17) 0.43456(6) 0.06894(13) 0.0554(4) Uani 1 1 d . . .
S9 S 0.67307(19) 0.48248(7) -0.04198(15) 0.0670(5) Uani 1 1 d . . .
S10 S 0.83332(19) 0.42463(7) -0.12457(15) 0.0694(6) Uani 1 1 d . . .
S11 S 0.4622(2) 0.47332(7) -0.21065(19) 0.0813(7) Uani 1 1 d . . .
S12 S 0.6417(2) 0.41045(8) -0.30439(16) 0.0854(7) Uani 1 1 d . . .
O1 O 0.3447(5) 0.28568(16) -0.4791(4) 0.0766(17) Uani 1 1 d . . .
O2 O 0.4580(5) 0.33531(16) -0.4044(5) 0.0793(17) Uani 1 1 d . . .
O3 O 1.2621(6) 0.2847(2) 0.7477(4) 0.103(2) Uani 1 1 d . . .
O4 O 1.1436(7) 0.3347(2) 0.6749(6) 0.110(3) Uani 1 1 d . . .
O5 O 0.9649(6) 0.52757(19) 0.3299(4) 0.0843(19) Uani 1 1 d . . .
O6 O 1.1479(5) 0.49845(18) 0.3754(4) 0.0790(17) Uani 1 1 d . . .
O7 O 1.2794(5) 0.45095(17) 0.3110(4) 0.0655(14) Uani 1 1 d . . .
O8 O 1.2708(5) 0.41187(17) 0.1809(4) 0.0656(14) Uani 1 1 d . . .
N1 N 0.6491(6) 0.2500 0.0362(5) 0.0365(15) Uani 1 2 d S . .
H1 H 0.7170 0.2500 0.0781 0.044 Uiso 1 2 calc SR . .
N2 N 0.7854(4) 0.31168(14) 0.1622(3) 0.0374(11) Uani 1 1 d . . .
N3 N 0.9339(6) 0.2500 0.2769(5) 0.0362(15) Uani 1 2 d S . .
H3 H 0.8755 0.2500 0.2268 0.043 Uiso 1 2 calc SR . .
N4 N 0.3126(5) 0.39069(16) -0.1206(4) 0.0477(13) Uani 1 1 d . . .
N5 N 1.1795(5) 0.40271(17) 0.4925(4) 0.0510(14) Uani 1 1 d . . .
C1 C 0.5262(5) 0.27032(18) -0.3648(4) 0.0399(13) Uani 1 1 d . . .
C2 C 0.7263(8) 0.2500 -0.2449(6) 0.041(2) Uani 1 2 d S . .
C3 C 0.8347(9) 0.2500 -0.1812(6) 0.050(2) Uani 1 2 d S . .
C4 C 1.0428(6) 0.2702(2) -0.0701(5) 0.062(2) Uani 1 1 d . . .
C5 C 1.0958(11) 0.3180(4) 0.0823(8) 0.126(5) Uani 1 1 d . . .
H5A H 1.0236 0.3337 0.0574 0.189 Uiso 1 1 calc R . .
H5B H 1.1543 0.3341 0.1250 0.189 Uiso 1 1 calc R . .
H5C H 1.0709 0.2956 0.1180 0.189 Uiso 1 1 calc R . .
C6 C 0.4361(7) 0.2997(2) -0.4198(6) 0.0593(19) Uani 1 1 d . . .
C7 C 1.0663(6) 0.2698(2) 0.6484(4) 0.0472(15) Uani 1 1 d . . .
C8 C 0.8597(9) 0.2500 0.5421(7) 0.054(3) Uani 1 2 d S . .
C12 C 1.1654(8) 0.2994(3) 0.6939(7) 0.075(2) Uani 1 1 d . . .
C13 C 1.0268(6) 0.48128(19) 0.2216(5) 0.0465(15) Uani 1 1 d . . .
C14 C 1.1015(6) 0.45457(19) 0.1844(5) 0.0450(15) Uani 1 1 d . . .
C15 C 0.9038(6) 0.4614(2) 0.0508(5) 0.0482(16) Uani 1 1 d . . .
C16 C 0.8183(6) 0.4573(2) -0.0285(5) 0.0521(17) Uani 1 1 d . . .
C17 C 0.6168(7) 0.4630(2) -0.1578(5) 0.0565(18) Uani 1 1 d . . .
C18 C 0.6896(7) 0.4366(2) -0.1971(5) 0.0551(17) Uani 1 1 d . . .
C19 C 0.4555(8) 0.5261(3) -0.2093(8) 0.092(3) Uani 1 1 d . . .
H19A H 0.4653 0.5353 -0.1428 0.139 Uiso 1 1 calc R . .
H19B H 0.3762 0.5348 -0.2440 0.139 Uiso 1 1 calc R . .
H19C H 0.5215 0.5368 -0.2404 0.139 Uiso 1 1 calc R . .
C20 C 0.7836(9) 0.3937(3) -0.3397(7) 0.094(3) Uani 1 1 d . . .
H20A H 0.8332 0.4163 -0.3521 0.141 Uiso 1 1 calc R . .
H20B H 0.7651 0.3778 -0.3980 0.141 Uiso 1 1 calc R . .
H20C H 0.8290 0.3778 -0.2880 0.141 Uiso 1 1 calc R . .
C21 C 1.0475(7) 0.5041(2) 0.3156(5) 0.0575(18) Uani 1 1 d . . .
C22 C 1.2276(6) 0.4377(2) 0.2280(5) 0.0512(16) Uani 1 1 d . . .
C23 C 0.4819(6) 0.27004(19) -0.0693(5) 0.0481(15) Uani 1 1 d . . .
H23 H 0.4230 0.2862 -0.1069 0.058 Uiso 1 1 calc R . .
C24 C 0.5877(5) 0.28373(17) -0.0017(4) 0.0376(13) Uani 1 1 d . . .
C25 C 0.6140(5) 0.32325(17) 0.0262(4) 0.0361(13) Uani 1 1 d . . .
C26 C 0.7080(5) 0.33630(17) 0.1012(4) 0.0375(13) Uani 1 1 d . . .
C27 C 0.7359(6) 0.37763(18) 0.1257(5) 0.0449(15) Uani 1 1 d . . .
H27 H 0.6957 0.3999 0.0951 0.054 Uiso 1 1 calc R . .
C28 C 0.8299(6) 0.37771(18) 0.2003(5) 0.0448(15) Uani 1 1 d . . .
H28 H 0.8690 0.4001 0.2312 0.054 Uiso 1 1 calc R . .
C29 C 0.8602(5) 0.33642(17) 0.2243(4) 0.0384(13) Uani 1 1 d . . .
C30 C 0.9555(5) 0.32337(17) 0.2985(4) 0.0362(13) Uani 1 1 d . . .
C31 C 0.9864(5) 0.28368(17) 0.3219(4) 0.0353(13) Uani 1 1 d . . .
C32 C 1.0797(5) 0.27024(17) 0.4002(4) 0.0399(13) Uani 1 1 d . . .
H32 H 1.1315 0.2865 0.4437 0.048 Uiso 1 1 calc R . .
C33 C 0.5217(5) 0.35247(17) -0.0253(4) 0.0380(13) Uani 1 1 d . . .
C34 C 0.4969(6) 0.35429(19) -0.1261(5) 0.0462(15) Uani 1 1 d . . .
H34 H 0.5528 0.3430 -0.1628 0.055 Uiso 1 1 calc R . .
C35 C 0.3904(7) 0.3726(2) -0.1730(5) 0.0504(16) Uani 1 1 d . . .
H35 H 0.3723 0.3724 -0.2410 0.060 Uiso 1 1 calc R . .
C36 C 0.3400(6) 0.3925(2) -0.0234(5) 0.0503(16) Uani 1 1 d . . .
H36 H 0.2876 0.4066 0.0113 0.060 Uiso 1 1 calc R . .
C37 C 0.4439(6) 0.37401(19) 0.0266(5) 0.0456(15) Uani 1 1 d . . .
H37 H 0.4622 0.3758 0.0945 0.055 Uiso 1 1 calc R . .
C38 C 0.1921(7) 0.4060(2) -0.1731(6) 0.071(2) Uani 1 1 d . . .
H38A H 0.1345 0.4094 -0.1278 0.106 Uiso 1 1 calc R . .
H38B H 0.1583 0.3873 -0.2231 0.106 Uiso 1 1 calc R . .
H38C H 0.2055 0.4313 -0.2027 0.106 Uiso 1 1 calc R . .
C39 C 1.0315(5) 0.35364(18) 0.3621(4) 0.0393(13) Uani 1 1 d . . .
C40 C 0.9790(6) 0.3804(2) 0.4196(5) 0.0508(16) Uani 1 1 d . . .
H40 H 0.8925 0.3820 0.4149 0.061 Uiso 1 1 calc R . .
C41 C 1.0542(7) 0.4047(2) 0.4838(5) 0.0559(18) Uani 1 1 d . . .
H41 H 1.0180 0.4228 0.5219 0.067 Uiso 1 1 calc R . .
C42 C 1.2320(6) 0.3780(2) 0.4358(5) 0.0546(18) Uani 1 1 d . . .
H42 H 1.3187 0.3772 0.4411 0.065 Uiso 1 1 calc R . .
C43 C 1.1609(6) 0.3537(2) 0.3698(5) 0.0497(16) Uani 1 1 d . . .
H43 H 1.1994 0.3371 0.3297 0.060 Uiso 1 1 calc R . .
C44 C 1.2603(8) 0.4279(3) 0.5641(6) 0.082(3) Uani 1 1 d . . .
H44A H 1.2949 0.4492 0.5303 0.122 Uiso 1 1 calc R . .
H44B H 1.3268 0.4120 0.5987 0.122 Uiso 1 1 calc R . .
H44C H 1.2116 0.4390 0.6098 0.122 Uiso 1 1 calc R . .
C9 C 0.7533(10) 0.2617(3) 0.4746(8) 0.038(3) Uiso 0.50 1 d P . .
S6 S 0.4786(6) 0.2389(2) 0.2199(4) 0.055(2) Uiso 0.287(7) 1 d P . 1
S5 S 0.7036(9) 0.3112(3) 0.4388(7) 0.051(3) Uiso 0.287(7) 1 d P . 1
C10 C 0.585(2) 0.2500 0.3234(18) 0.066(6) Uiso 0.574(14) 2 d SP . 1
S20 S 0.6749(8) 0.2248(2) 0.4010(7) 0.049(2) Uiso 0.287(7) 1 d P . 1
S13 S 0.4821(10) 0.3396(4) 0.3022(8) 0.086(3) Uiso 0.287(7) 1 d P . 1
C45 C 0.585(3) 0.2895(11) 0.344(3) 0.064(10) Uiso 0.287(7) 1 d P . 1
C46 C 0.549(2) 0.3810(7) 0.3728(19) 0.041(6) Uiso 0.287(7) 1 d P . 1
C47 C 0.3979(17) 0.2357(5) 0.2984(13) 0.025(4) Uiso 0.287(7) 1 d P . 1
S6A S 0.359(2) 0.2500 0.277(2) 0.262(15) Uiso 0.426(14) 2 d SPD . 2
C10A C 0.554(5) 0.2500 0.358(4) 0.122(17) Uiso 0.426(14) 2 d SP . 2
C45A C 0.576(3) 0.3007(10) 0.357(2) 0.034(8) Uiso 0.213(7) 1 d P . 2
C46A C 0.544(2) 0.3750(7) 0.3380(19) 0.017(5) Uiso 0.213(7) 1 d P . 2
S20A S 0.6571(12) 0.2231(4) 0.4230(10) 0.059(4) Uiso 0.213(7) 1 d P . 2
S5A S 0.6886(10) 0.3091(3) 0.4552(9) 0.040(3) Uiso 0.213(7) 1 d P . 2
S13A S 0.4881(9) 0.3276(3) 0.2790(7) 0.049(3) Uiso 0.213(7) 1 d P . 2
C47A C 0.4868(18) 0.2777(7) 0.2307(15) 0.013(4) Uiso 0.213(7) 1 d PD . 2
O20 O 1.2268(12) 0.5441(4) 0.5643(10) 0.224(5) Uiso 1 1 d . . .
O21 O 1.5000 0.5000 0.5000 0.315(12) Uiso 1 2 d S . .


_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 C2 1.751(5) . ?
S1 C1 1.757(6) . ?
S2 C3 1.757(5) . ?
S2 C4 1.757(7) . ?
S3 C5 1.727(10) . ?
S3 C4 1.760(7) . ?
S4 C8 1.734(5) . ?
S4 C7 1.748(6) . ?
S7 C13 1.745(7) . ?
S7 C15 1.751(7) . ?
S8 C14 1.748(6) . ?
S8 C15 1.763(7) . ?
S9 C17 1.747(7) . ?
S9 C16 1.768(7) . ?
S10 C16 1.749(7) . ?
S10 C18 1.758(7) . ?
S11 C17 1.751(7) . ?
S11 C19 1.768(9) . ?
S12 C18 1.729(7) . ?
S12 C20 1.776(9) . ?
O1 C6 1.270(8) . ?
O2 C6 1.227(9) . ?
O3 C12 1.283(11) . ?
O4 C12 1.225(11) . ?
O5 C21 1.231(9) . ?
O6 C21 1.270(9) . ?
O7 C22 1.274(8) . ?
O8 C22 1.220(8) . ?
N1 C24 1.372(6) 4_565 ?
N1 C24 1.372(6) . ?
N1 H1 0.8600 . ?
N2 C29 1.363(7) . ?
N2 C26 1.366(7) . ?
N3 C31 1.368(6) 4_565 ?
N3 C31 1.368(6) . ?
N3 H3 0.8600 . ?
N4 C36 1.330(8) . ?
N4 C35 1.341(8) . ?
N4 C38 1.480(8) . ?
N5 C42 1.330(9) . ?
N5 C41 1.344(9) . ?
N5 C44 1.477(8) . ?
C1 C1 1.361(12) 4_565 ?
C1 C6 1.505(9) . ?
C2 C3 1.351(12) . ?
C2 S1 1.751(5) 4_565 ?
C3 S2 1.757(5) 4_565 ?
C4 C4 1.350(16) 4_565 ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C7 1.329(13) 4_565 ?
C7 C12 1.520(10) . ?
C8 C9 1.418(13) 4_565 ?
C8 C9 1.418(13) . ?
C8 S4 1.734(5) 4_565 ?
C13 C14 1.361(9) . ?
C13 C21 1.494(9) . ?
C14 C22 1.512(9) . ?
C15 C16 1.325(9) . ?
C17 C18 1.354(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C23 1.342(12) 4_565 ?
C23 C24 1.434(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(8) . ?
C25 C26 1.402(8) . ?
C25 C33 1.496(8) . ?
C26 C27 1.445(8) . ?
C27 C28 1.329(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.447(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(8) . ?
C30 C31 1.396(8) . ?
C30 C39 1.499(8) . ?
C31 C32 1.431(8) . ?
C32 C32 1.356(12) 4_565 ?
C32 H32 0.9300 . ?
C33 C34 1.379(8) . ?
C33 C37 1.393(8) . ?
C34 C35 1.374(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.371(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.381(9) . ?
C39 C43 1.388(9) . ?
C40 C41 1.372(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.364(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C9 C9 0.78(2) 4_565 ?
C9 S20A 1.271(16) 4_565 ?
C9 S20 1.298(13) 4_565 ?
C9 S20 1.735(13) . ?
C9 S20A 1.741(16) . ?
C9 S5A 1.738(15) . ?
C9 S5 1.787(14) . ?
S6 S6 0.746(15) 4_565 ?
S6 C47 1.502(18) . ?
S6 C47 1.723(18) 4_565 ?
S6 C10 1.73(2) . ?
S6 C45 2.12(4) 4_565 ?
S5 S20 1.331(13) 4_565 ?
S5 C45 1.84(4) . ?
C10 C45 1.35(4) 4_565 ?
C10 C45 1.35(4) . ?
C10 S20 1.58(2) . ?
C10 S20 1.58(2) 4_565 ?
C10 S6 1.73(2) 4_565 ?
S20 C45 1.25(4) 4_565 ?
S20 C9 1.298(13) 4_565 ?
S20 S5 1.331(13) 4_565 ?
S20 S20 1.688(16) 4_565 ?
S13 C46 1.78(3) . ?
S13 C45 2.04(4) . ?
C45 S20 1.25(4) 4_565 ?
C45 S6 2.12(4) 4_565 ?
C47 C47 0.96(4) 4_565 ?
C47 S6 1.724(18) 4_565 ?
S6A C47A 1.864(18) . ?
S6A C47A 1.864(18) 4_565 ?
S6A C10A 2.22(5) . ?
C10A S20A 1.60(4) 4_565 ?
C10A S20A 1.60(4) . ?
C10A C45A 1.72(4) 4_565 ?
C10A C45A 1.72(4) . ?
C10A C47A 2.02(5) . ?
C10A C47A 2.02(5) 4_565 ?
C45A S20A 1.41(4) 4_565 ?
C45A S13A 1.60(3) . ?
C45A S5A 1.70(3) . ?
C45A C47A 2.01(4) . ?
C46A S13A 1.84(3) . ?
S20A S5A 1.195(16) 4_565 ?
S20A C9 1.271(16) 4_565 ?
S20A C45A 1.41(4) 4_565 ?
S20A S20A 1.80(3) 4_565 ?
S5A S20A 1.195(16) 4_565 ?
S13A C47A 1.80(3) . ?
C47A C47A 1.86(5) 4_565 ?

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 S1 C1 95.7(3) . . ?
C3 S2 C4 95.7(4) . . ?
C5 S3 C4 98.2(5) . . ?
C8 S4 C7 94.7(4) . . ?
C13 S7 C15 96.4(3) . . ?
C14 S8 C15 95.8(3) . . ?
C17 S9 C16 95.3(3) . . ?
C16 S10 C18 96.3(3) . . ?
C17 S11 C19 103.4(4) . . ?
C18 S12 C20 104.0(4) . . ?
C24 N1 C24 110.8(6) 4_565 . ?
C24 N1 H1 124.6 4_565 . ?
C24 N1 H1 124.6 . . ?
C29 N2 C26 105.4(5) . . ?
C31 N3 C31 111.1(7) 4_565 . ?
C31 N3 H3 124.4 4_565 . ?
C31 N3 H3 124.4 . . ?
C36 N4 C35 120.5(6) . . ?
C36 N4 C38 121.2(6) . . ?
C35 N4 C38 118.1(6) . . ?
C42 N5 C41 119.9(6) . . ?
C42 N5 C44 119.2(6) . . ?
C41 N5 C44 120.8(6) . . ?
C1 C1 C6 130.9(4) 4_565 . ?
C1 C1 S1 116.9(2) 4_565 . ?
C6 C1 S1 112.2(5) . . ?
C3 C2 S1 122.6(2) . . ?
C3 C2 S1 122.6(2) . 4_565 ?
S1 C2 S1 114.7(5) . 4_565 ?
C2 C3 S2 123.0(3) . . ?
C2 C3 S2 123.0(3) . 4_565 ?
S2 C3 S2 114.1(5) . 4_565 ?
C4 C4 S2 117.1(3) 4_565 . ?
C4 C4 S3 126.0(3) 4_565 . ?
S2 C4 S3 116.9(5) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 O1 125.5(7) . . ?
O2 C6 C1 117.1(6) . . ?
O1 C6 C1 117.4(7) . . ?
C7 C7 C12 130.6(5) 4_565 . ?
C7 C7 S4 117.2(2) 4_565 . ?
C12 C7 S4 112.2(6) . . ?
C9 C8 C9 32.1(8) 4_565 . ?
C9 C8 S4 106.3(4) 4_565 4_565 ?
C9 C8 S4 138.5(5) . 4_565 ?
C9 C8 S4 138.5(6) 4_565 . ?
C9 C8 S4 106.3(4) . . ?
S4 C8 S4 115.2(5) 4_565 . ?
O4 C12 O3 127.3(9) . . ?
O4 C12 C7 116.1(9) . . ?
O3 C12 C7 116.6(9) . . ?
C14 C13 C21 130.5(6) . . ?
C14 C13 S7 116.7(5) . . ?
C21 C13 S7 112.8(5) . . ?
C13 C14 C22 130.4(6) . . ?
C13 C14 S8 117.2(5) . . ?
C22 C14 S8 112.3(5) . . ?
C16 C15 S7 123.2(5) . . ?
C16 C15 S8 122.9(5) . . ?
S7 C15 S8 113.9(4) . . ?
C15 C16 S10 123.8(5) . . ?
C15 C16 S9 122.0(5) . . ?
S10 C16 S9 114.0(4) . . ?
C18 C17 S9 118.2(6) . . ?
C18 C17 S11 122.7(6) . . ?
S9 C17 S11 118.6(5) . . ?
C17 C18 S12 124.1(6) . . ?
C17 C18 S10 116.0(6) . . ?
S12 C18 S10 119.4(4) . . ?
S11 C19 H19A 109.5 . . ?
S11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S12 C20 H20A 109.5 . . ?
S12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 124.0(7) . . ?
O5 C21 C13 117.0(7) . . ?
O6 C21 C13 119.0(7) . . ?
O8 C22 O7 125.2(7) . . ?
O8 C22 C14 116.8(6) . . ?
O7 C22 C14 118.0(6) . . ?
C23 C23 C24 108.6(3) 4_565 . ?
C23 C23 H23 125.7 4_565 . ?
C24 C23 H23 125.7 . . ?
N1 C24 C25 127.6(5) . . ?
N1 C24 C23 105.9(5) . . ?
C25 C24 C23 126.2(5) . . ?
C24 C25 C26 126.3(5) . . ?
C24 C25 C33 113.4(5) . . ?
C26 C25 C33 120.0(5) . . ?
N2 C26 C25 124.7(5) . . ?
N2 C26 C27 110.4(5) . . ?
C25 C26 C27 124.8(5) . . ?
C28 C27 C26 106.8(6) . . ?
C28 C27 H27 126.6 . . ?
C26 C27 H27 126.6 . . ?
C27 C28 C29 107.1(5) . . ?
C27 C28 H28 126.5 . . ?
C29 C28 H28 126.5 . . ?
N2 C29 C30 124.4(5) . . ?
N2 C29 C28 110.2(5) . . ?
C30 C29 C28 125.3(5) . . ?
C31 C30 C29 126.0(5) . . ?
C31 C30 C39 114.7(5) . . ?
C29 C30 C39 119.3(5) . . ?
N3 C31 C30 127.7(5) . . ?
N3 C31 C32 106.1(5) . . ?
C30 C31 C32 126.1(5) . . ?
C32 C32 C31 108.3(3) 4_565 . ?
C32 C32 H32 125.8 4_565 . ?
C31 C32 H32 125.8 . . ?
C34 C33 C37 117.5(6) . . ?
C34 C33 C25 121.2(5) . . ?
C37 C33 C25 120.5(5) . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N4 C35 C34 120.0(6) . . ?
N4 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N4 C36 C37 121.5(6) . . ?
N4 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C33 119.3(6) . . ?
C36 C37 H37 120.4 . . ?
C33 C37 H37 120.4 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C43 117.2(6) . . ?
C40 C39 C30 122.6(5) . . ?
C43 C39 C30 120.0(6) . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N5 C41 C40 121.0(7) . . ?
N5 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
N5 C42 C43 121.1(6) . . ?
N5 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C39 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C39 C43 H43 119.7 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 C9 S20A 113.6(7) 4_565 4_565 ?
C9 C9 S20 110.4(6) 4_565 4_565 ?
S20A C9 S20 17.4(7) 4_565 4_565 ?
C9 C9 C8 73.9(4) 4_565 . ?
S20A C9 C8 170.9(11) 4_565 . ?
S20 C9 C8 166.9(10) 4_565 . ?
C9 C9 S20 44.5(4) 4_565 . ?
S20A C9 S20 71.1(7) 4_565 . ?
S20 C9 S20 65.8(8) 4_565 . ?
C8 C9 S20 117.4(7) . . ?
C9 C9 S20A 42.0(5) 4_565 . ?
S20A C9 S20A 71.6(11) 4_565 . ?
S20 C9 S20A 70.4(6) 4_565 . ?
C8 C9 S20A 115.7(8) . . ?
S20 C9 S20A 12.9(5) . . ?
C9 C9 S5A 155.9(5) 4_565 . ?
S20A C9 S5A 43.4(7) 4_565 . ?
S20 C9 S5A 50.5(6) 4_565 . ?
C8 C9 S5A 128.3(8) . . ?
S20 C9 S5A 114.4(7) . . ?
S20A C9 S5A 114.6(8) . . ?
C9 C9 S5 158.0(5) 4_565 . ?
S20A C9 S5 44.8(7) 4_565 . ?
S20 C9 S5 48.0(6) 4_565 . ?
C8 C9 S5 128.0(7) . . ?
S20 C9 S5 113.6(7) . . ?
S20A C9 S5 116.2(8) . . ?
S5A C9 S5 9.9(5) . . ?
S6 S6 C47 94.0(8) 4_565 . ?
S6 S6 C47 60.4(6) 4_565 4_565 ?
C47 S6 C47 33.6(13) . 4_565 ?
S6 S6 C10 77.5(3) 4_565 . ?
C47 S6 C10 78.7(11) . . ?
C47 S6 C10 73.1(10) 4_565 . ?
S6 S6 C45 116.6(10) 4_565 4_565 ?
C47 S6 C45 71.9(12) . 4_565 ?
C47 S6 C45 88.7(11) 4_565 4_565 ?
C10 S6 C45 39.4(10) . 4_565 ?
S20 S5 C9 46.4(6) 4_565 . ?
S20 S5 C45 42.9(12) 4_565 . ?
C9 S5 C45 88.7(13) . . ?
C45 C10 C45 156(4) 4_565 . ?
C45 C10 S20 50.0(17) 4_565 . ?
C45 C10 S20 114(2) . . ?
C45 C10 S20 114(2) 4_565 4_565 ?
C45 C10 S20 50.0(17) . 4_565 ?
S20 C10 S20 64.8(11) . 4_565 ?
C45 C10 S6 86.4(18) 4_565 . ?
C45 C10 S6 111(2) . . ?
S20 C10 S6 135.0(5) . . ?
S20 C10 S6 159.7(8) 4_565 . ?
C45 C10 S6 111(2) 4_565 4_565 ?
C45 C10 S6 86.4(18) . 4_565 ?
S20 C10 S6 159.7(8) . 4_565 ?
S20 C10 S6 135.0(5) 4_565 4_565 ?
S6 C10 S6 25.0(6) . 4_565 ?
C45 S20 C9 167.7(19) 4_565 4_565 ?
C45 S20 S5 90.8(18) 4_565 4_565 ?
C9 S20 S5 85.6(8) 4_565 4_565 ?
C45 S20 C10 55.7(17) 4_565 . ?
C9 S20 C10 127.2(9) 4_565 . ?
S5 S20 C10 146.5(9) 4_565 . ?
C45 S20 S20 112.5(17) 4_565 4_565 ?
C9 S20 S20 69.6(6) 4_565 4_565 ?
S5 S20 S20 154.9(5) 4_565 4_565 ?
C10 S20 S20 57.6(5) . 4_565 ?
C45 S20 C9 154.7(18) 4_565 . ?
C9 S20 C9 25.1(7) 4_565 . ?
S5 S20 C9 110.7(7) 4_565 . ?
C10 S20 C9 102.1(7) . . ?
S20 S20 C9 44.5(4) 4_565 . ?
C46 S13 C45 109.4(14) . . ?
S20 C45 C10 74(2) 4_565 . ?
S20 C45 S5 46.3(13) 4_565 . ?
C10 C45 S5 121(3) . . ?
S20 C45 S13 146(3) 4_565 . ?
C10 C45 S13 140(3) . . ?
S5 C45 S13 99.4(17) . . ?
S20 C45 S6 127(2) 4_565 4_565 ?
C10 C45 S6 54.2(16) . 4_565 ?
S5 C45 S6 168(2) . 4_565 ?
S13 C45 S6 86.7(14) . 4_565 ?
C47 C47 S6 86.0(8) 4_565 . ?
C47 C47 S6 60.4(6) 4_565 4_565 ?
S6 C47 S6 25.6(6) . 4_565 ?
C47A S6A C47A 59.8(17) . 4_565 ?
C47A S6A C10A 58.5(14) . . ?
C47A S6A C10A 58.6(14) 4_565 . ?
S20A C10A S20A 69(2) 4_565 . ?
S20A C10A C45A 118(3) 4_565 4_565 ?
S20A C10A C45A 50.2(13) . 4_565 ?
S20A C10A C45A 50.2(13) 4_565 . ?
S20A C10A C45A 118(3) . . ?
C45A C10A C45A 163(4) 4_565 . ?
S20A C10A C47A 110.5(15) 4_565 . ?
S20A C10A C47A 150(3) . . ?
C45A C10A C47A 118(3) 4_565 . ?
C45A C10A C47A 64.3(17) . . ?
S20A C10A C47A 150(3) 4_565 4_565 ?
S20A C10A C47A 110.5(15) . 4_565 ?
C45A C10A C47A 64.3(17) 4_565 4_565 ?
C45A C10A C47A 118(3) . 4_565 ?
C47A C10A C47A 54.7(19) . 4_565 ?
S20A C10A S6A 143.8(14) 4_565 . ?
S20A C10A S6A 143.8(14) . . ?
C45A C10A S6A 97(2) 4_565 . ?
C45A C10A S6A 97(2) . . ?
C47A C10A S6A 51.8(13) . . ?
C47A C10A S6A 51.8(13) 4_565 . ?
S20A C45A S13A 178(3) 4_565 . ?
S20A C45A S5A 44.0(11) 4_565 . ?
S13A C45A S5A 136(2) . . ?
S20A C45A C10A 60(2) 4_565 . ?
S13A C45A C10A 120(3) . . ?
S5A C45A C10A 104(2) . . ?
S20A C45A C47A 121(2) 4_565 . ?
S13A C45A C47A 58.5(14) . . ?
S5A C45A C47A 161(2) . . ?
C10A C45A C47A 65(2) . . ?
S5A S20A C9 89.6(11) 4_565 4_565 ?
S5A S20A C45A 81.0(17) 4_565 4_565 ?
C9 S20A C45A 163.6(18) 4_565 4_565 ?
S5A S20A C10A 148.3(16) 4_565 . ?
C9 S20A C10A 121.8(15) 4_565 . ?
C45A S20A C10A 69.4(18) 4_565 . ?
S5A S20A C9 113.7(10) 4_565 . ?
C9 S20A C9 24.4(7) 4_565 . ?
C45A S20A C9 162.8(18) 4_565 . ?
C10A S20A C9 97.5(13) . . ?
S5A S20A S20A 154.4(8) 4_565 4_565 ?
C9 S20A S20A 66.4(7) 4_565 4_565 ?
C45A S20A S20A 124.5(15) 4_565 4_565 ?
C10A S20A S20A 55.6(11) . 4_565 ?
C9 S20A S20A 42.0(5) . 4_565 ?
S20A S5A C45A 55.0(14) 4_565 . ?
S20A S5A C9 47.0(8) 4_565 . ?
C45A S5A C9 101.0(14) . . ?
C45A S13A C47A 72.3(15) . . ?
C45A S13A C46A 93.9(15) . . ?
C47A S13A C46A 161.3(11) . . ?
S13A C47A C47A 158.3(7) . 4_565 ?
S13A C47A S6A 107.3(12) . . ?
C47A C47A S6A 60.1(9) 4_565 . ?
S13A C47A C45A 49.2(12) . . ?
C47A C47A C45A 112.6(12) 4_565 . ?
S6A C47A C45A 100.1(15) . . ?
S13A C47A C10A 97.0(12) . . ?
C47A C47A C10A 62.7(9) 4_565 . ?
S6A C47A C10A 69.7(16) . . ?
C45A C47A C10A 50.4(13) . . ?

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 S1 C1 C1 -2.3(3) . . . 4_565 ?
C2 S1 C1 C6 179.5(5) . . . . ?
C1 S1 C2 C3 180.0(8) . . . . ?
C1 S1 C2 S1 3.8(5) . . . 4_565 ?
S1 C2 C3 S2 2.6(12) . . . . ?
S1 C2 C3 S2 178.4(5) 4_565 . . . ?
S1 C2 C3 S2 -178.4(5) . . . 4_565 ?
S1 C2 C3 S2 -2.6(12) 4_565 . . 4_565 ?
C4 S2 C3 C2 -175.4(8) . . . . ?
C4 S2 C3 S2 5.5(6) . . . 4_565 ?
C3 S2 C4 C4 -3.4(4) . . . 4_565 ?
C3 S2 C4 S3 174.6(5) . . . . ?
C5 S3 C4 C4 -107.8(5) . . . 4_565 ?
C5 S3 C4 S2 74.5(6) . . . . ?
C1 C1 C6 O2 178.8(5) 4_565 . . . ?
S1 C1 C6 O2 -3.4(9) . . . . ?
C1 C1 C6 O1 -2.0(9) 4_565 . . . ?
S1 C1 C6 O1 175.8(6) . . . . ?
C8 S4 C7 C7 -5.9(3) . . . 4_565 ?
C8 S4 C7 C12 174.7(6) . . . . ?
C7 S4 C8 C9 -170.5(11) . . . 4_565 ?
C7 S4 C8 C9 -170.4(7) . . . . ?
C7 S4 C8 S4 9.9(6) . . . 4_565 ?
C7 C7 C12 O4 174.1(6) 4_565 . . . ?
S4 C7 C12 O4 -6.6(10) . . . . ?
C7 C7 C12 O3 -6.0(10) 4_565 . . . ?
S4 C7 C12 O3 173.3(6) . . . . ?
C15 S7 C13 C14 -0.5(6) . . . . ?
C15 S7 C13 C21 178.2(5) . . . . ?
C21 C13 C14 C22 3.3(12) . . . . ?
S7 C13 C14 C22 -178.3(5) . . . . ?
C21 C13 C14 S8 -178.6(6) . . . . ?
S7 C13 C14 S8 -0.2(7) . . . . ?
C15 S8 C14 C13 0.7(6) . . . . ?
C15 S8 C14 C22 179.2(5) . . . . ?
C13 S7 C15 C16 178.8(6) . . . . ?
C13 S7 C15 S8 0.9(4) . . . . ?
C14 S8 C15 C16 -178.8(6) . . . . ?
C14 S8 C15 S7 -1.0(4) . . . . ?
S7 C15 C16 S10 -176.8(4) . . . . ?
S8 C15 C16 S10 0.9(10) . . . . ?
S7 C15 C16 S9 -1.2(10) . . . . ?
S8 C15 C16 S9 176.5(4) . . . . ?
C18 S10 C16 C15 -179.7(7) . . . . ?
C18 S10 C16 S9 4.4(5) . . . . ?
C17 S9 C16 C15 -180.0(7) . . . . ?
C17 S9 C16 S10 -4.0(5) . . . . ?
C16 S9 C17 C18 1.9(7) . . . . ?
C16 S9 C17 S11 174.0(4) . . . . ?
C19 S11 C17 C18 -132.9(7) . . . . ?
C19 S11 C17 S9 55.4(6) . . . . ?
S9 C17 C18 S12 172.7(4) . . . . ?
S11 C17 C18 S12 1.0(10) . . . . ?
S9 C17 C18 S10 0.9(8) . . . . ?
S11 C17 C18 S10 -170.9(4) . . . . ?
C20 S12 C18 C17 162.4(7) . . . . ?
C20 S12 C18 S10 -26.0(6) . . . . ?
C16 S10 C18 C17 -3.2(6) . . . . ?
C16 S10 C18 S12 -175.4(4) . . . . ?
C14 C13 C21 O5 177.7(7) . . . . ?
S7 C13 C21 O5 -0.8(9) . . . . ?
C14 C13 C21 O6 -2.0(12) . . . . ?
S7 C13 C21 O6 179.5(6) . . . . ?
C13 C14 C22 O8 175.2(7) . . . . ?
S8 C14 C22 O8 -2.9(8) . . . . ?
C13 C14 C22 O7 -3.8(11) . . . . ?
S8 C14 C22 O7 178.0(5) . . . . ?
C24 N1 C24 C25 173.0(4) 4_565 . . . ?
C24 N1 C24 C23 -1.1(9) 4_565 . . . ?
C23 C23 C24 N1 0.7(5) 4_565 . . . ?
C23 C23 C24 C25 -173.5(5) 4_565 . . . ?
N1 C24 C25 C26 -1.7(11) . . . . ?
C23 C24 C25 C26 171.2(6) . . . . ?
N1 C24 C25 C33 -175.4(6) . . . . ?
C23 C24 C25 C33 -2.5(9) . . . . ?
C29 N2 C26 C25 -179.1(6) . . . . ?
C29 N2 C26 C27 0.3(7) . . . . ?
C24 C25 C26 N2 -3.2(10) . . . . ?
C33 C25 C26 N2 170.1(5) . . . . ?
C24 C25 C26 C27 177.5(6) . . . . ?
C33 C25 C26 C27 -9.2(9) . . . . ?
N2 C26 C27 C28 0.5(7) . . . . ?
C25 C26 C27 C28 179.9(6) . . . . ?
C26 C27 C28 C29 -1.0(7) . . . . ?
C26 N2 C29 C30 -179.0(6) . . . . ?
C26 N2 C29 C28 -1.0(7) . . . . ?
C27 C28 C29 N2 1.3(8) . . . . ?
C27 C28 C29 C30 179.3(6) . . . . ?
N2 C29 C30 C31 -1.7(10) . . . . ?
C28 C29 C30 C31 -179.4(6) . . . . ?
N2 C29 C30 C39 180.0(5) . . . . ?
C28 C29 C30 C39 2.2(9) . . . . ?
C31 N3 C31 C30 -178.4(4) 4_565 . . . ?
C31 N3 C31 C32 0.7(9) 4_565 . . . ?
C29 C30 C31 N3 1.9(11) . . . . ?
C39 C30 C31 N3 -179.7(6) . . . . ?
C29 C30 C31 C32 -177.1(6) . . . . ?
C39 C30 C31 C32 1.3(9) . . . . ?
N3 C31 C32 C32 -0.4(5) . . . 4_565 ?
C30 C31 C32 C32 178.7(5) . . . 4_565 ?
C24 C25 C33 C34 -55.7(8) . . . . ?
C26 C25 C33 C34 130.1(6) . . . . ?
C24 C25 C33 C37 113.7(7) . . . . ?
C26 C25 C33 C37 -60.4(8) . . . . ?
C37 C33 C34 C35 -7.8(10) . . . . ?
C25 C33 C34 C35 161.9(6) . . . . ?
C36 N4 C35 C34 2.7(10) . . . . ?
C38 N4 C35 C34 -173.2(7) . . . . ?
C33 C34 C35 N4 3.4(10) . . . . ?
C35 N4 C36 C37 -4.0(11) . . . . ?
C38 N4 C36 C37 171.7(7) . . . . ?
N4 C36 C37 C33 -0.7(10) . . . . ?
C34 C33 C37 C36 6.5(9) . . . . ?
C25 C33 C37 C36 -163.3(6) . . . . ?
C31 C30 C39 C40 -118.5(7) . . . . ?
C29 C30 C39 C40 60.1(8) . . . . ?
C31 C30 C39 C43 57.1(8) . . . . ?
C29 C30 C39 C43 -124.4(7) . . . . ?
C43 C39 C40 C41 -2.3(10) . . . . ?
C30 C39 C40 C41 173.4(6) . . . . ?
C42 N5 C41 C40 2.6(11) . . . . ?
C44 N5 C41 C40 -177.9(7) . . . . ?
C39 C40 C41 N5 -0.6(11) . . . . ?
C41 N5 C42 C43 -1.5(11) . . . . ?
C44 N5 C42 C43 178.9(7) . . . . ?
N5 C42 C43 C39 -1.5(11) . . . . ?
C40 C39 C43 C42 3.4(10) . . . . ?
C30 C39 C43 C42 -172.5(6) . . . . ?
S4 C8 C9 C9 -0.2(9) 4_565 . . 4_565 ?
S4 C8 C9 C9 -179.9(6) . . . 4_565 ?
C9 C8 C9 S20A 147(7) 4_565 . . 4_565 ?
S4 C8 C9 S20A 147(7) 4_565 . . 4_565 ?
S4 C8 C9 S20A -33(7) . . . 4_565 ?
C9 C8 C9 S20 -111(4) 4_565 . . 4_565 ?
S4 C8 C9 S20 -111(4) 4_565 . . 4_565 ?
S4 C8 C9 S20 69(4) . . . 4_565 ?
C9 C8 C9 S20 -10.3(9) 4_565 . . . ?
S4 C8 C9 S20 -10.5(16) 4_565 . . . ?
S4 C8 C9 S20 169.9(7) . . . . ?
C9 C8 C9 S20A 4.0(9) 4_565 . . . ?
S4 C8 C9 S20A 3.8(16) 4_565 . . . ?
S4 C8 C9 S20A -175.8(8) . . . . ?
C9 C8 C9 S5A 169.4(9) 4_565 . . . ?
S4 C8 C9 S5A 169.2(9) 4_565 . . . ?
S4 C8 C9 S5A -10.5(13) . . . . ?
C9 C8 C9 S5 -178.0(8) 4_565 . . . ?
S4 C8 C9 S5 -178.2(8) 4_565 . . . ?
S4 C8 C9 S5 2.1(12) . . . . ?
C9 C9 S5 S20 -11.3(13) 4_565 . . 4_565 ?
S20A C9 S5 S20 -23.7(10) 4_565 . . 4_565 ?
C8 C9 S5 S20 163.7(13) . . . 4_565 ?
S20 C9 S5 S20 -4.5(5) . . . 4_565 ?
S20A C9 S5 S20 -18.4(9) . . . 4_565 ?
S5A C9 S5 S20 -101(4) . . . 4_565 ?
C9 C9 S5 C45 -3.3(18) 4_565 . . . ?
S20A C9 S5 C45 -15.8(15) 4_565 . . . ?
S20 C9 S5 C45 8.0(13) 4_565 . . . ?
C8 C9 S5 C45 171.7(15) . . . . ?
S20 C9 S5 C45 3.5(14) . . . . ?
S20A C9 S5 C45 -10.4(15) . . . . ?
S5A C9 S5 C45 -93(4) . . . . ?
S6 S6 C10 C45 172(2) 4_565 . . 4_565 ?
C47 S6 C10 C45 75(2) . . . 4_565 ?
C47 S6 C10 C45 109(2) 4_565 . . 4_565 ?
S6 S6 C10 C45 9(2) 4_565 . . . ?
C47 S6 C10 C45 -88(2) . . . . ?
C47 S6 C10 C45 -54(2) 4_565 . . . ?
C45 S6 C10 C45 -163(4) 4_565 . . . ?
S6 S6 C10 S20 -175(2) 4_565 . . . ?
C47 S6 C10 S20 88(2) . . . . ?
C47 S6 C10 S20 122(2) 4_565 . . . ?
C45 S6 C10 S20 13.0(18) 4_565 . . . ?
S6 S6 C10 S20 -10(5) 4_565 . . 4_565 ?
C47 S6 C10 S20 -107(5) . . . 4_565 ?
C47 S6 C10 S20 -73(5) 4_565 . . 4_565 ?
C45 S6 C10 S20 178(6) 4_565 . . 4_565 ?
C47 S6 C10 S6 -96.7(8) . . . 4_565 ?
C47 S6 C10 S6 -62.5(7) 4_565 . . 4_565 ?
C45 S6 C10 S6 -172(2) 4_565 . . 4_565 ?
C45 C10 S20 C45 159(4) . . . 4_565 ?
S20 C10 S20 C45 169(2) 4_565 . . 4_565 ?
S6 C10 S20 C45 -17(2) . . . 4_565 ?
S6 C10 S20 C45 -23(5) 4_565 . . 4_565 ?
C45 C10 S20 C9 -165(2) 4_565 . . 4_565 ?
C45 C10 S20 C9 -6(3) . . . 4_565 ?
S20 C10 S20 C9 3.4(17) 4_565 . . 4_565 ?
S6 C10 S20 C9 177.7(16) . . . 4_565 ?
S6 C10 S20 C9 172(4) 4_565 . . 4_565 ?
C45 C10 S20 S5 1(3) 4_565 . . 4_565 ?
C45 C10 S20 S5 160(2) . . . 4_565 ?
S20 C10 S20 S5 169.7(15) 4_565 . . 4_565 ?
S6 C10 S20 S5 -16(4) . . . 4_565 ?
S6 C10 S20 S5 -22(7) 4_565 . . 4_565 ?
C45 C10 S20 S20 -169(2) 4_565 . . 4_565 ?
C45 C10 S20 S20 -9(2) . . . 4_565 ?
S6 C10 S20 S20 174(3) . . . 4_565 ?
S6 C10 S20 S20 168(6) 4_565 . . 4_565 ?
C45 C10 S20 C9 -167(2) 4_565 . . . ?
C45 C10 S20 C9 -7(3) . . . . ?
S20 C10 S20 C9 2.0(10) 4_565 . . . ?
S6 C10 S20 C9 176(2) . . . . ?
S6 C10 S20 C9 170(5) 4_565 . . . ?
C9 C9 S20 C45 151(5) 4_565 . . 4_565 ?
S20A C9 S20 C45 -11(4) 4_565 . . 4_565 ?
S20 C9 S20 C45 -29(5) 4_565 . . 4_565 ?
C8 C9 S20 C45 165(4) . . . 4_565 ?
S20A C9 S20 C45 79(5) . . . 4_565 ?
S5A C9 S20 C45 -15(5) . . . 4_565 ?
S5 C9 S20 C45 -25(5) . . . 4_565 ?
S20A C9 S20 C9 -162.1(7) 4_565 . . 4_565 ?
S20 C9 S20 C9 179.999(5) 4_565 . . 4_565 ?
C8 C9 S20 C9 14.1(12) . . . 4_565 ?
S20A C9 S20 C9 -72(3) . . . 4_565 ?
S5A C9 S20 C9 -165.6(5) . . . 4_565 ?
S5 C9 S20 C9 -176.4(4) . . . 4_565 ?
C9 C9 S20 S5 4.8(6) 4_565 . . 4_565 ?
S20A C9 S20 S5 -157.4(10) 4_565 . . 4_565 ?
S20 C9 S20 S5 -175.2(6) 4_565 . . 4_565 ?
C8 C9 S20 S5 18.9(12) . . . 4_565 ?
S20A C9 S20 S5 -67(3) . . . 4_565 ?
S5A C9 S20 S5 -160.8(9) . . . 4_565 ?
S5 C9 S20 S5 -171.6(10) . . . 4_565 ?
C9 C9 S20 C10 177.5(13) 4_565 . . . ?
S20A C9 S20 C10 15.4(13) 4_565 . . . ?
S20 C9 S20 C10 -2.5(13) 4_565 . . . ?
C8 C9 S20 C10 -168.3(12) . . . . ?
S20A C9 S20 C10 106(3) . . . . ?
S5A C9 S20 C10 11.9(13) . . . . ?
S5 C9 S20 C10 1.2(13) . . . . ?
C9 C9 S20 S20 180.001(4) 4_565 . . 4_565 ?
S20A C9 S20 S20 17.9(7) 4_565 . . 4_565 ?
C8 C9 S20 S20 -165.9(12) . . . 4_565 ?
S20A C9 S20 S20 108(3) . . . 4_565 ?
S5A C9 S20 S20 14.4(5) . . . 4_565 ?
S5 C9 S20 S20 3.6(4) . . . 4_565 ?
C45 C10 C45 S20 53(10) 4_565 . . 4_565 ?
S20 C10 C45 S20 11(2) . . . 4_565 ?
S6 C10 C45 S20 -171.7(17) . . . 4_565 ?
S6 C10 C45 S20 -168.0(17) 4_565 . . 4_565 ?
C45 C10 C45 S5 54(11) 4_565 . . . ?
S20 C10 C45 S5 12(4) . . . . ?
S20 C10 C45 S5 0.5(15) 4_565 . . . ?
S6 C10 C45 S5 -171.2(17) . . . . ?
S6 C10 C45 S5 -168(2) 4_565 . . . ?
C45 C10 C45 S13 -123(8) 4_565 . . . ?
S20 C10 C45 S13 -166(3) . . . . ?
S20 C10 C45 S13 -177(5) 4_565 . . . ?
S6 C10 C45 S13 11(5) . . . . ?
S6 C10 C45 S13 15(4) 4_565 . . . ?
C45 C10 C45 S6 -138(9) 4_565 . . 4_565 ?
S20 C10 C45 S6 179(2) . . . 4_565 ?
S20 C10 C45 S6 168.0(17) 4_565 . . 4_565 ?
S6 C10 C45 S6 -3.6(9) . . . 4_565 ?
C9 S5 C45 S20 -8.5(14) . . . 4_565 ?
S20 S5 C45 C10 -1(2) 4_565 . . . ?
C9 S5 C45 C10 -9(3) . . . . ?
S20 S5 C45 S13 178(3) 4_565 . . . ?
C9 S5 C45 S13 169.2(14) . . . . ?
S20 S5 C45 S6 -61(10) 4_565 . . 4_565 ?
C9 S5 C45 S6 -69(10) . . . 4_565 ?
C46 S13 C45 S20 3(5) . . . 4_565 ?
C46 S13 C45 C10 178(4) . . . . ?
C46 S13 C45 S5 0.0(19) . . . . ?
C46 S13 C45 S6 -170.1(11) . . . 4_565 ?
S6 S6 C47 C47 0.002(5) 4_565 . . 4_565 ?
C10 S6 C47 C47 76.4(3) . . . 4_565 ?
C45 S6 C47 C47 116.7(10) 4_565 . . 4_565 ?
C47 S6 C47 S6 -0.002(11) 4_565 . . 4_565 ?
C10 S6 C47 S6 76.4(3) . . . 4_565 ?
C45 S6 C47 S6 116.7(10) 4_565 . . 4_565 ?
C47A S6A C10A S20A 71(5) . . . 4_565 ?
C47A S6A C10A S20A 143(5) 4_565 . . 4_565 ?
C47A S6A C10A S20A -143(5) . . . . ?
C47A S6A C10A S20A -71(5) 4_565 . . . ?
C47A S6A C10A C45A -121(3) . . . 4_565 ?
C47A S6A C10A C45A -49(2) 4_565 . . 4_565 ?
C47A S6A C10A C45A 49(2) . . . . ?
C47A S6A C10A C45A 121(3) 4_565 . . . ?
C47A S6A C10A C47A 72(2) 4_565 . . . ?
C47A S6A C10A C47A -72(2) . . . 4_565 ?
S20A C10A C45A S20A -9(3) . . . 4_565 ?
C45A C10A C45A S20A -52(14) 4_565 . . 4_565 ?
C47A C10A C45A S20A -155(2) . . . 4_565 ?
C47A C10A C45A S20A -147(3) 4_565 . . 4_565 ?
S6A C10A C45A S20A 163(3) . . . 4_565 ?
S20A C10A C45A S13A 178(3) 4_565 . . . ?
S20A C10A C45A S13A 169(3) . . . . ?
C45A C10A C45A S13A 126(13) 4_565 . . . ?
C47A C10A C45A S13A 23(2) . . . . ?
C47A C10A C45A S13A 31(4) 4_565 . . . ?
S6A C10A C45A S13A -19(3) . . . . ?
S20A C10A C45A S5A -8.0(17) 4_565 . . . ?
S20A C10A C45A S5A -17(4) . . . . ?
C45A C10A C45A S5A -60(14) 4_565 . . . ?
C47A C10A C45A S5A -163(2) . . . . ?
C47A C10A C45A S5A -155(2) 4_565 . . . ?
S6A C10A C45A S5A 155.2(19) . . . . ?
S20A C10A C45A C47A 155(2) 4_565 . . . ?
S20A C10A C45A C47A 147(4) . . . . ?
C45A C10A C45A C47A 103(14) 4_565 . . . ?
C47A C10A C45A C47A 9(2) 4_565 . . . ?
S6A C10A C45A C47A -41.4(15) . . . . ?
S20A C10A S20A S5A 167(3) 4_565 . . 4_565 ?
C45A C10A S20A S5A -21(4) 4_565 . . 4_565 ?
C45A C10A S20A S5A 174(3) . . . 4_565 ?
C47A C10A S20A S5A -99(5) . . . 4_565 ?
C47A C10A S20A S5A -45(5) 4_565 . . 4_565 ?
S6A C10A S20A S5A 8(8) . . . 4_565 ?
S20A C10A S20A C9 -5(3) 4_565 . . 4_565 ?
C45A C10A S20A C9 167(2) 4_565 . . 4_565 ?
C45A C10A S20A C9 2(5) . . . 4_565 ?
C47A C10A S20A C9 89(4) . . . 4_565 ?
C47A C10A S20A C9 143.0(16) 4_565 . . 4_565 ?
S6A C10A S20A C9 -164(4) . . . 4_565 ?
S20A C10A S20A C45A -172(3) 4_565 . . 4_565 ?
C45A C10A S20A C45A -165(5) . . . 4_565 ?
C47A C10A S20A C45A -77(4) . . . 4_565 ?
C47A C10A S20A C45A -24(2) 4_565 . . 4_565 ?
S6A C10A S20A C45A 29(4) . . . 4_565 ?
S20A C10A S20A C9 -3.3(17) 4_565 . . . ?
C45A C10A S20A C9 168.6(19) 4_565 . . . ?
C45A C10A S20A C9 4(4) . . . . ?
C47A C10A S20A C9 91(4) . . . . ?
C47A C10A S20A C9 145.0(19) 4_565 . . . ?
S6A C10A S20A C9 -162(4) . . . . ?
C45A C10A S20A S20A 172(3) 4_565 . . 4_565 ?
C45A C10A S20A S20A 7(2) . . . 4_565 ?
C47A C10A S20A S20A 94(4) . . . 4_565 ?
C47A C10A S20A S20A 148(3) 4_565 . . 4_565 ?
S6A C10A S20A S20A -159(6) . . . 4_565 ?
C9 C9 S20A S5A 9.8(8) 4_565 . . 4_565 ?
S20A C9 S20A S5A -170.2(8) 4_565 . . 4_565 ?
S20 C9 S20A S5A 171.5(13) 4_565 . . 4_565 ?
C8 C9 S20A S5A 4.0(16) . . . 4_565 ?
S20 C9 S20A S5A 104(3) . . . 4_565 ?
S5A C9 S20A S5A -163.4(13) . . . 4_565 ?
S5 C9 S20A S5A -174.2(11) . . . 4_565 ?
S20A C9 S20A C9 179.998(5) 4_565 . . 4_565 ?
S20 C9 S20A C9 161.6(7) 4_565 . . 4_565 ?
C8 C9 S20A C9 -5.8(14) . . . 4_565 ?
S20 C9 S20A C9 95(3) . . . 4_565 ?
S5A C9 S20A C9 -173.2(6) . . . 4_565 ?
S5 C9 S20A C9 176.0(5) . . . 4_565 ?
C9 C9 S20A C45A -137(6) 4_565 . . 4_565 ?
S20A C9 S20A C45A 43(6) 4_565 . . 4_565 ?
S20 C9 S20A C45A 25(6) 4_565 . . 4_565 ?
C8 C9 S20A C45A -143(6) . . . 4_565 ?
S20 C9 S20A C45A -42(5) . . . 4_565 ?
S5A C9 S20A C45A 50(6) . . . 4_565 ?
S5 C9 S20A C45A 39(6) . . . 4_565 ?
C9 C9 S20A C10A -176(2) 4_565 . . . ?
S20A C9 S20A C10A 4(2) 4_565 . . . ?
S20 C9 S20A C10A -14(2) 4_565 . . . ?
C8 C9 S20A C10A 178(2) . . . . ?
S20 C9 S20A C10A -81(3) . . . . ?
S5A C9 S20A C10A 11(2) . . . . ?
S5 C9 S20A C10A 0(2) . . . . ?
C9 C9 S20A S20A 180.002(3) 4_565 . . 4_565 ?
S20 C9 S20A S20A -18.4(7) 4_565 . . 4_565 ?
C8 C9 S20A S20A 174.2(14) . . . 4_565 ?
S20 C9 S20A S20A -85(3) . . . 4_565 ?
S5A C9 S20A S20A 6.8(6) . . . 4_565 ?
S5 C9 S20A S20A -4.0(5) . . . 4_565 ?
S13A C45A S5A S20A -177(4) . . . 4_565 ?
C10A C45A S5A S20A 10(2) . . . 4_565 ?
C47A C45A S5A S20A -43(6) . . . 4_565 ?
S20A C45A S5A C9 10.0(14) 4_565 . . . ?
S13A C45A S5A C9 -167(3) . . . . ?
C10A C45A S5A C9 20(3) . . . . ?
C47A C45A S5A C9 -33(7) . . . . ?
C9 C9 S5A S20A -20.6(16) 4_565 . . 4_565 ?
S20 C9 S5A S20A 21.9(10) 4_565 . . 4_565 ?
C8 C9 S5A S20A -174.9(16) . . . 4_565 ?
S20 C9 S5A S20A 4.8(11) . . . 4_565 ?
S20A C9 S5A S20A -9.4(8) . . . 4_565 ?
S5 C9 S5A S20A 93(4) . . . 4_565 ?
C9 C9 S5A C45A -32(2) 4_565 . . . ?
S20A C9 S5A C45A -11.2(16) 4_565 . . . ?
S20 C9 S5A C45A 10.7(13) 4_565 . . . ?
C8 C9 S5A C45A 173.9(15) . . . . ?
S20 C9 S5A C45A -6.4(15) . . . . ?
S20A C9 S5A C45A -20.6(16) . . . . ?
S5 C9 S5A C45A 81(4) . . . . ?
S20A C45A S13A C47A 67(89) 4_565 . . . ?
S5A C45A S13A C47A 164(3) . . . . ?
C10A C45A S13A C47A -24(3) . . . . ?
S20A C45A S13A C46A -100(89) 4_565 . . . ?
S5A C45A S13A C46A -3(3) . . . . ?
C10A C45A S13A C46A 169(3) . . . . ?
C47A C45A S13A C46A -167.2(11) . . . . ?
C45A S13A C47A C47A 37(2) . . . 4_565 ?
C46A S13A C47A C47A 81(4) . . . 4_565 ?
C45A S13A C47A S6A 88.5(18) . . . . ?
C46A S13A C47A S6A 132(3) . . . . ?
C46A S13A C47A C45A 44(4) . . . . ?
C45A S13A C47A C10A 18(2) . . . . ?
C46A S13A C47A C10A 61(4) . . . . ?
C47A S6A C47A S13A -160.6(7) 4_565 . . . ?
C10A S6A C47A S13A -91.2(13) . . . . ?
C10A S6A C47A C47A 69.4(12) . . . 4_565 ?
C47A S6A C47A C45A -110.3(14) 4_565 . . . ?
C10A S6A C47A C45A -40.9(15) . . . . ?
C47A S6A C47A C10A -69.4(12) 4_565 . . . ?
S20A C45A C47A S13A -178(3) 4_565 . . . ?
S5A C45A C47A S13A -145(7) . . . . ?
C10A C45A C47A S13A 157(3) . . . . ?
S20A C45A C47A C47A 16(3) 4_565 . . 4_565 ?
S13A C45A C47A C47A -165.9(8) . . . 4_565 ?
S5A C45A C47A C47A 49(7) . . . 4_565 ?
C10A C45A C47A C47A -9(2) . . . 4_565 ?
S20A C45A C47A S6A 78(3) 4_565 . . . ?
S13A C45A C47A S6A -104.2(14) . . . . ?
S5A C45A C47A S6A 111(6) . . . . ?
C10A C45A C47A S6A 53(2) . . . . ?
S20A C45A C47A C10A 25(2) 4_565 . . . ?
S13A C45A C47A C10A -157(3) . . . . ?
S5A C45A C47A C10A 58(6) . . . . ?
S20A C10A C47A S13A -37(3) 4_565 . . . ?
S20A C10A C47A S13A -120(4) . . . . ?
C45A C10A C47A S13A -179(3) 4_565 . . . ?
C45A C10A C47A S13A -17.4(19) . . . . ?
C47A C10A C47A S13A 171.9(8) 4_565 . . . ?
S6A C10A C47A S13A 105.9(11) . . . . ?
S20A C10A C47A C47A 151(3) 4_565 . . 4_565 ?
S20A C10A C47A C47A 68(3) . . . 4_565 ?
C45A C10A C47A C47A 10(2) 4_565 . . 4_565 ?
C45A C10A C47A C47A 171(2) . . . 4_565 ?
S6A C10A C47A C47A -66.0(10) . . . 4_565 ?
S20A C10A C47A S6A -143(3) 4_565 . . . ?
S20A C10A C47A S6A 134(4) . . . . ?
C45A C10A C47A S6A 75(3) 4_565 . . . ?
C45A C10A C47A S6A -123(2) . . . . ?
C47A C10A C47A S6A 66.0(10) 4_565 . . . ?
S20A C10A C47A C45A -20.0(18) 4_565 . . . ?
S20A C10A C47A C45A -103(5) . . . . ?
C45A C10A C47A C45A -161(5) 4_565 . . . ?
C47A C10A C47A C45A -171(2) 4_565 . . . ?
S6A C10A C47A C45A 123(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        73.69
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_2
_database_code_depnum_ccdc_archive 'CCDC 1426993'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H52 N8 O21 S8'
_chemical_formula_weight         1525.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.6681(8)
_cell_length_b                   22.0587(6)
_cell_length_c                   13.2272(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.589(3)
_cell_angle_gamma                90
_cell_volume                     6421.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7546
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      29.9

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.365
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9124
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19610
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5651
_reflns_number_gt                4629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+6.4478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5651
_refine_ls_number_parameters     486
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.015
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62904(3) 0.14262(3) 0.26701(5) 0.02963(16) Uani 1 1 d . . . . .
S2 S 0.62865(3) 0.27628(3) 0.26699(5) 0.03134(17) Uani 1 1 d . . . . .
S3 S 0.53828(3) 0.14139(3) 0.39622(5) 0.03163(16) Uani 1 1 d . . . . .
S4 S 0.54065(3) 0.27444(3) 0.41030(5) 0.03080(16) Uani 1 1 d . . . . .
O1 O 0.68855(8) 0.08041(8) 0.15199(16) 0.0437(5) Uani 1 1 d . . . . .
O2 O 0.72433(8) 0.15589(8) 0.08220(16) 0.0434(5) Uani 1 1 d . . . . .
O3 O 0.71932(9) 0.26592(9) 0.07486(17) 0.0455(5) Uani 1 1 d D . . . .
O4 O 0.67846(8) 0.33840(7) 0.14019(16) 0.0440(5) Uani 1 1 d . . . . .
O5 O 0.47601(8) 0.07365(8) 0.49395(16) 0.0466(5) Uani 1 1 d . . . . .
O6 O 0.43882(10) 0.14349(10) 0.5724(2) 0.0615(6) Uani 1 1 d D . . . .
O7 O 0.44291(10) 0.25256(10) 0.5905(2) 0.0661(6) Uani 1 1 d . . . . .
O8 O 0.48529(9) 0.33023(9) 0.54019(18) 0.0524(5) Uani 1 1 d . . . . .
N1 N 0.19835(8) 0.76164(8) 0.59453(15) 0.0243(4) Uani 1 1 d . . . . .
H1 H 0.2193 0.7567 0.5540 0.029 Uiso 1 1 calc R U . . .
N2 N 0.24690(8) 0.65680(8) 0.51728(15) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.11419(8) 0.53594(8) 0.80872(16) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.40502(9) 0.47886(9) 0.34508(17) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.66584(9) 0.17871(10) 0.19125(18) 0.0265(5) Uani 1 1 d . . . . .
C2 C 0.66460(9) 0.24008(10) 0.18983(19) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.60275(10) 0.20963(10) 0.30717(19) 0.0257(5) Uani 1 1 d . . . . .
C4 C 0.56580(10) 0.20932(10) 0.36371(18) 0.0264(5) Uani 1 1 d . . . . .
C5 C 0.49931(10) 0.17407(11) 0.47107(19) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.50088(10) 0.23520(11) 0.4782(2) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.69485(10) 0.13458(11) 0.1384(2) 0.0316(5) Uani 1 1 d . . . . .
C8 C 0.68905(11) 0.28437(11) 0.1308(2) 0.0337(6) Uani 1 1 d . . . . .
C9 C 0.46920(11) 0.12661(12) 0.5157(2) 0.0374(6) Uani 1 1 d . . . . .
C10 C 0.47413(12) 0.27583(12) 0.5399(2) 0.0418(6) Uani 1 1 d . . . . .
C11 C 0.17874(10) 0.81507(10) 0.62082(19) 0.0267(5) Uani 1 1 d . . . . .
C12 C 0.14595(11) 0.80376(11) 0.6929(2) 0.0331(6) Uani 1 1 d . . . . .
H12 H 0.1287 0.8327 0.7238 0.040 Uiso 1 1 calc R U . . .
C13 C 0.14540(11) 0.74392(10) 0.7060(2) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.1271 0.7232 0.7471 0.039 Uiso 1 1 calc R U . . .
C14 C 0.17837(10) 0.71725(10) 0.64507(19) 0.0266(5) Uani 1 1 d . . . . .
C15 C 0.18758(10) 0.65469(10) 0.63710(18) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.21939(9) 0.62753(10) 0.57799(18) 0.0251(5) Uani 1 1 d . . . . .
C17 C 0.23274(10) 0.56395(10) 0.57755(19) 0.0292(5) Uani 1 1 d . . . . .
H17 H 0.2194 0.5334 0.6119 0.035 Uiso 1 1 calc R U . . .
C18 C 0.26795(10) 0.55652(10) 0.5185(2) 0.0305(5) Uani 1 1 d . . . . .
H18 H 0.2837 0.5200 0.5056 0.037 Uiso 1 1 calc R U . . .
C19 C 0.27693(9) 0.61499(9) 0.47879(18) 0.0256(5) Uani 1 1 d . . . . .
C20 C 0.31131(9) 0.62752(10) 0.41502(18) 0.0251(5) Uani 1 1 d . . . . .
C21 C 0.09710(10) 0.53077(10) 0.7005(2) 0.0306(5) Uani 1 1 d . . . . .
H21 H 0.0693 0.5011 0.6636 0.037 Uiso 1 1 calc R U . . .
C22 C 0.12032(10) 0.56880(10) 0.64450(19) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.1081 0.5650 0.5695 0.036 Uiso 1 1 calc R U . . .
C23 C 0.16219(10) 0.61339(9) 0.69855(19) 0.0256(5) Uani 1 1 d . . . . .
C24 C 0.17944(10) 0.61697(10) 0.81076(19) 0.0296(5) Uani 1 1 d . . . . .
H24 H 0.2077 0.6458 0.8497 0.036 Uiso 1 1 calc R U . . .
C25 C 0.15483(10) 0.57802(10) 0.86400(19) 0.0308(5) Uani 1 1 d . . . . .
H25 H 0.1664 0.5807 0.9391 0.037 Uiso 1 1 calc R U . . .
C26 C 0.43537(11) 0.52884(11) 0.3908(2) 0.0378(6) Uani 1 1 d . . . . .
H26 H 0.4770 0.5310 0.4069 0.045 Uiso 1 1 calc R U . . .
C27 C 0.40566(11) 0.57712(10) 0.4145(2) 0.0335(6) Uani 1 1 d . . . . .
H27 H 0.4275 0.6111 0.4489 0.040 Uiso 1 1 calc R U . . .
C28 C 0.34318(10) 0.57533(9) 0.38727(18) 0.0269(5) Uani 1 1 d . . . . .
C29 C 0.31275(11) 0.52337(10) 0.3354(2) 0.0349(6) Uani 1 1 d . . . . .
H29 H 0.2707 0.5210 0.3129 0.042 Uiso 1 1 calc R U . . .
C30 C 0.34508(12) 0.47574(11) 0.3178(2) 0.0370(6) Uani 1 1 d . . . . .
H30 H 0.3247 0.4405 0.2860 0.044 Uiso 1 1 calc R U . . .
C31 C 0.08817(12) 0.49557(11) 0.8684(2) 0.0396(6) Uani 1 1 d . . . . .
H31A H 0.0553 0.4728 0.8177 0.059 Uiso 1 1 calc R U . . .
H31B H 0.0732 0.5193 0.9142 0.059 Uiso 1 1 calc R U . . .
H31C H 0.1189 0.4682 0.9124 0.059 Uiso 1 1 calc R U . . .
C32 C 0.43791(14) 0.42651(12) 0.3228(3) 0.0561(8) Uani 1 1 d . . . . .
H32A H 0.4798 0.4371 0.3406 0.084 Uiso 1 1 calc R U . . .
H32B H 0.4200 0.4160 0.2472 0.084 Uiso 1 1 calc R U . . .
H32C H 0.4352 0.3926 0.3662 0.084 Uiso 1 1 calc R U . . .
O9 O 0.42492(12) 0.47358(11) 0.6298(2) 0.0691(7) Uani 1 1 d D . . . .
O10 O 0.5000 0.37874(16) 0.7500 0.0747(10) Uani 1 2 d DS T P . .
O11 O 0.31246(10) 0.41324(9) 0.5282(2) 0.0534(5) Uani 1 1 d D . . . .
H6 H 0.4400(15) 0.1829(9) 0.584(3) 0.072(11) Uiso 1 1 d D . . . .
H3 H 0.719(2) 0.2259(9) 0.073(4) 0.115(17) Uiso 1 1 d D . . . .
H11A H 0.3243(17) 0.3859(14) 0.496(3) 0.089(13) Uiso 1 1 d D . . . .
H11B H 0.2923(15) 0.3946(15) 0.559(3) 0.077(12) Uiso 1 1 d D . . . .
H9A H 0.441(2) 0.4366(13) 0.648(4) 0.116(18) Uiso 1 1 d D . . . .
H9B H 0.405(5) 0.441(3) 0.598(9) 0.40(8) Uiso 1 1 d D . . . .
H10A H 0.514(4) 0.359(3) 0.812(4) 0.28(4) Uiso 1 1 d 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 C1 1.743(2) . ?
S1 C3 1.760(2) . ?
S2 C2 1.744(2) . ?
S2 C3 1.749(2) . ?
S3 C5 1.739(2) . ?
S3 C4 1.749(2) . ?
S4 C6 1.750(2) . ?
S4 C4 1.752(2) . ?
O1 C7 1.226(3) . ?
O2 C7 1.281(3) . ?
O3 C8 1.272(3) . ?
O4 C8 1.234(3) . ?
O5 C9 1.228(3) . ?
O6 C9 1.271(3) . ?
O7 C10 1.273(3) . ?
O8 C10 1.228(3) . ?
N1 C11 1.358(3) . ?
N1 C14 1.365(3) . ?
N2 C16 1.368(3) . ?
N2 C19 1.372(3) . ?
N3 C21 1.342(3) . ?
N3 C25 1.343(3) . ?
N3 C31 1.468(3) . ?
N4 C30 1.331(3) . ?
N4 C26 1.333(3) . ?
N4 C32 1.482(3) . ?
C1 C2 1.354(3) . ?
C1 C7 1.504(3) . ?
C2 C8 1.494(3) . ?
C3 C4 1.344(3) . ?
C5 C6 1.351(3) . ?
C5 C9 1.504(3) . ?
C6 C10 1.500(3) . ?
C11 C20 1.402(3) 7_566 ?
C11 C12 1.455(3) . ?
C12 C13 1.332(3) . ?
C13 C14 1.438(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.404(3) . ?
C15 C23 1.487(3) . ?
C16 C17 1.438(3) . ?
C17 C18 1.346(3) . ?
C18 C19 1.437(3) . ?
C19 C20 1.398(3) . ?
C20 C11 1.402(3) 7_566 ?
C20 C28 1.494(3) . ?
C21 C22 1.361(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.369(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.393(3) . ?
C29 C30 1.369(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 95.56(10) . . ?
C2 S2 C3 95.39(10) . . ?
C5 S3 C4 96.22(11) . . ?
C6 S4 C4 95.24(11) . . ?
C11 N1 C14 106.53(18) . . ?
C16 N2 C19 108.92(17) . . ?
C21 N3 C25 120.92(19) . . ?
C21 N3 C31 120.1(2) . . ?
C25 N3 C31 119.0(2) . . ?
C30 N4 C26 120.6(2) . . ?
C30 N4 C32 119.4(2) . . ?
C26 N4 C32 120.0(2) . . ?
C2 C1 C7 130.7(2) . . ?
C2 C1 S1 116.85(17) . . ?
C7 C1 S1 112.46(17) . . ?
C1 C2 C8 130.6(2) . . ?
C1 C2 S2 117.54(17) . . ?
C8 C2 S2 111.87(16) . . ?
C4 C3 S2 123.09(17) . . ?
C4 C3 S1 122.58(17) . . ?
S2 C3 S1 114.32(13) . . ?
C3 C4 S3 121.24(17) . . ?
C3 C4 S4 124.52(17) . . ?
S3 C4 S4 114.24(13) . . ?
C6 C5 C9 132.2(2) . . ?
C6 C5 S3 116.53(17) . . ?
C9 C5 S3 111.23(18) . . ?
C5 C6 C10 128.9(2) . . ?
C5 C6 S4 117.65(18) . . ?
C10 C6 S4 113.45(18) . . ?
O1 C7 O2 124.4(2) . . ?
O1 C7 C1 117.5(2) . . ?
O2 C7 C1 118.1(2) . . ?
O4 C8 O3 123.1(2) . . ?
O4 C8 C2 116.6(2) . . ?
O3 C8 C2 120.3(2) . . ?
O5 C9 O6 124.7(2) . . ?
O5 C9 C5 116.6(2) . . ?
O6 C9 C5 118.7(2) . . ?
O8 C10 O7 123.9(2) . . ?
O8 C10 C6 116.9(2) . . ?
O7 C10 C6 119.2(2) . . ?
N1 C11 C20 125.6(2) . 7_566 ?
N1 C11 C12 109.51(19) . . ?
C20 C11 C12 124.9(2) 7_566 . ?
C13 C12 C11 106.8(2) . . ?
C12 C13 C14 107.4(2) . . ?
N1 C14 C15 125.2(2) . . ?
N1 C14 C13 109.79(19) . . ?
C15 C14 C13 125.0(2) . . ?
C16 C15 C14 126.1(2) . . ?
C16 C15 C23 116.78(19) . . ?
C14 C15 C23 117.1(2) . . ?
N2 C16 C15 126.47(19) . . ?
N2 C16 C17 107.78(19) . . ?
C15 C16 C17 125.6(2) . . ?
C18 C17 C16 107.8(2) . . ?
C17 C18 C19 108.0(2) . . ?
N2 C19 C20 125.95(19) . . ?
N2 C19 C18 107.54(19) . . ?
C20 C19 C18 126.5(2) . . ?
C19 C20 C11 126.1(2) . 7_566 ?
C19 C20 C28 117.02(19) . . ?
C11 C20 C28 116.75(19) 7_566 . ?
N3 C21 C22 120.3(2) . . ?
C21 C22 C23 120.6(2) . . ?
C24 C23 C22 117.5(2) . . ?
C24 C23 C15 122.0(2) . . ?
C22 C23 C15 120.4(2) . . ?
C25 C24 C23 120.0(2) . . ?
N3 C25 C24 120.6(2) . . ?
N4 C26 C27 120.6(2) . . ?
C26 C27 C28 120.3(2) . . ?
C27 C28 C29 117.4(2) . . ?
C27 C28 C20 120.0(2) . . ?
C29 C28 C20 122.6(2) . . ?
C30 C29 C28 119.7(2) . . ?
N4 C30 C29 121.4(2) . . ?

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
C3 S1 C1 C2 1.86(19) . . . . ?
C3 S1 C1 C7 -178.79(16) . . . . ?
C7 C1 C2 C8 3.4(4) . . . . ?
S1 C1 C2 C8 -177.4(2) . . . . ?
C7 C1 C2 S2 -177.22(19) . . . . ?
S1 C1 C2 S2 2.0(2) . . . . ?
C3 S2 C2 C1 -4.74(19) . . . . ?
C3 S2 C2 C8 174.75(17) . . . . ?
C2 S2 C3 C4 -174.1(2) . . . . ?
C2 S2 C3 S1 5.80(15) . . . . ?
C1 S1 C3 C4 174.9(2) . . . . ?
C1 S1 C3 S2 -5.00(15) . . . . ?
S2 C3 C4 S3 176.89(12) . . . . ?
S1 C3 C4 S3 -3.0(3) . . . . ?
S2 C3 C4 S4 -2.8(3) . . . . ?
S1 C3 C4 S4 177.40(12) . . . . ?
C5 S3 C4 C3 177.2(2) . . . . ?
C5 S3 C4 S4 -3.12(15) . . . . ?
C6 S4 C4 C3 -176.9(2) . . . . ?
C6 S4 C4 S3 3.46(15) . . . . ?
C4 S3 C5 C6 1.4(2) . . . . ?
C4 S3 C5 C9 -179.06(17) . . . . ?
C9 C5 C6 C10 3.2(4) . . . . ?
S3 C5 C6 C10 -177.3(2) . . . . ?
C9 C5 C6 S4 -178.6(2) . . . . ?
S3 C5 C6 S4 0.9(3) . . . . ?
C4 S4 C6 C5 -2.7(2) . . . . ?
C4 S4 C6 C10 175.83(18) . . . . ?
C2 C1 C7 O1 -179.3(2) . . . . ?
S1 C1 C7 O1 1.4(3) . . . . ?
C2 C1 C7 O2 0.6(4) . . . . ?
S1 C1 C7 O2 -178.63(18) . . . . ?
C1 C2 C8 O4 176.2(2) . . . . ?
S2 C2 C8 O4 -3.2(3) . . . . ?
C1 C2 C8 O3 -4.1(4) . . . . ?
S2 C2 C8 O3 176.5(2) . . . . ?
C6 C5 C9 O5 179.5(3) . . . . ?
S3 C5 C9 O5 0.0(3) . . . . ?
C6 C5 C9 O6 -0.5(4) . . . . ?
S3 C5 C9 O6 -180.0(2) . . . . ?
C5 C6 C10 O8 174.9(3) . . . . ?
S4 C6 C10 O8 -3.3(3) . . . . ?
C5 C6 C10 O7 -3.4(4) . . . . ?
S4 C6 C10 O7 178.4(2) . . . . ?
C14 N1 C11 C20 -179.2(2) . . . 7_566 ?
C14 N1 C11 C12 1.1(2) . . . . ?
N1 C11 C12 C13 -1.4(3) . . . . ?
C20 C11 C12 C13 178.9(2) 7_566 . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C11 N1 C14 C15 178.4(2) . . . . ?
C11 N1 C14 C13 -0.5(2) . . . . ?
C12 C13 C14 N1 -0.4(3) . . . . ?
C12 C13 C14 C15 -179.3(2) . . . . ?
N1 C14 C15 C16 1.1(4) . . . . ?
C13 C14 C15 C16 179.8(2) . . . . ?
N1 C14 C15 C23 180.0(2) . . . . ?
C13 C14 C15 C23 -1.3(3) . . . . ?
C19 N2 C16 C15 175.6(2) . . . . ?
C19 N2 C16 C17 -0.1(2) . . . . ?
C14 C15 C16 N2 -0.3(4) . . . . ?
C23 C15 C16 N2 -179.1(2) . . . . ?
C14 C15 C16 C17 174.6(2) . . . . ?
C23 C15 C16 C17 -4.2(3) . . . . ?
N2 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 C18 -175.1(2) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C16 N2 C19 C20 -178.9(2) . . . . ?
C16 N2 C19 C18 -0.4(2) . . . . ?
C17 C18 C19 N2 0.8(3) . . . . ?
C17 C18 C19 C20 179.3(2) . . . . ?
N2 C19 C20 C11 0.1(4) . . . 7_566 ?
C18 C19 C20 C11 -178.1(2) . . . 7_566 ?
N2 C19 C20 C28 176.6(2) . . . . ?
C18 C19 C20 C28 -1.5(3) . . . . ?
C25 N3 C21 C22 -0.8(3) . . . . ?
C31 N3 C21 C22 178.9(2) . . . . ?
N3 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C21 C22 C23 C15 179.8(2) . . . . ?
C16 C15 C23 C24 119.6(2) . . . . ?
C14 C15 C23 C24 -59.4(3) . . . . ?
C16 C15 C23 C22 -59.6(3) . . . . ?
C14 C15 C23 C22 121.4(2) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C15 C23 C24 C25 179.9(2) . . . . ?
C21 N3 C25 C24 0.5(3) . . . . ?
C31 N3 C25 C24 -179.1(2) . . . . ?
C23 C24 C25 N3 0.3(3) . . . . ?
C30 N4 C26 C27 2.5(4) . . . . ?
C32 N4 C26 C27 -178.3(2) . . . . ?
N4 C26 C27 C28 -2.4(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C26 C27 C28 C20 178.9(2) . . . . ?
C19 C20 C28 C27 -123.2(2) . . . . ?
C11 C20 C28 C27 53.6(3) 7_566 . . . ?
C19 C20 C28 C29 55.9(3) . . . . ?
C11 C20 C28 C29 -127.2(2) 7_566 . . . ?
C27 C28 C29 C30 2.8(4) . . . . ?
C20 C28 C29 C30 -176.3(2) . . . . ?
C26 N4 C30 C29 0.1(4) . . . . ?
C32 N4 C30 C29 -179.1(2) . . . . ?
C28 C29 C30 N4 -2.8(4) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.055


########End
