# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_coden_Cambridge         177
_journal_volume                  8
_journal_page_first              0
_journal_year                    2010

_publ_contact_author_name        'P. Balaram'
_publ_contact_author_email       PB@MBU.IISC.ERNET.IN

_publ_section_title              
;
eptide hairpin nucleation
with the obligatory Type I' beta-turn Aib-DPro segment.
;
loop_
_publ_author_name
'Upadhyayula Surya Raghavender'
'Subrayashastry Aravinda'
'Rajkishor Rai'
'Narayanaswamy Shamala'
'Padmanabhan Balaram'

# Attachment 'udpv8.cif'

data_udpv8
_database_code_depnum_ccdc_archive 'CCDC 758802'
#TrackingRef 'udpv8.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl-
D-prolyl-leucyl-valyl-valyl-methyl ester
dimethylformamide solvate
;
_chemical_name_common            
;
t-Butyloxycarbonyl-leucyl-valyl-valyl-alpha-aminoisobutyryl-D-
prolyl-leucyl-valyl-valyl-methyl ester dimethylformamide solvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H98 N10 O13'
_chemical_formula_weight         1083.41

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.062(5)
_cell_length_b                   18.764(9)
_cell_length_c                   16.643(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.369(8)
_cell_angle_gamma                90.00
_cell_volume                     3374(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            'color less'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5609
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2037
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         24.71
_reflns_number_total             5609
_reflns_number_gt                1432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The backbone atoms C3' and C6' turned non-positive definite during the
anisotropic refinement. Attempts to impose restraints and constraints on
the atoms did not succeed in making the anisotropic displacement
parameters turn positive. Hence, the atoms C3' and C6' were left isotropic
in the final model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding over the heavy atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         5609
_refine_ls_number_parameters     675
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2900
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.2909
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          1.145
_refine_ls_shift/su_mean         0.167

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
C1 C 0.248(3) -0.0125(15) -0.085(2) 0.160(10) Uani 1 1 d . . .
C2 C 0.106(2) 0.0057(13) -0.1286(15) 0.185(10) Uani 1 1 d . . .
H2A H 0.1039 0.0342 -0.1767 0.278 Uiso 1 1 calc R . .
H2B H 0.0680 0.0315 -0.0906 0.278 Uiso 1 1 calc R . .
H2C H 0.0613 -0.0378 -0.1439 0.278 Uiso 1 1 calc R . .
C3 C 0.302(2) -0.0374(18) -0.1530(18) 0.228(15) Uani 1 1 d . . .
H3A H 0.2889 -0.0022 -0.1958 0.342 Uiso 1 1 calc R . .
H3B H 0.2626 -0.0812 -0.1742 0.342 Uiso 1 1 calc R . .
H3C H 0.3888 -0.0453 -0.1336 0.342 Uiso 1 1 calc R . .
C4 C 0.241(3) -0.0629(17) -0.0193(18) 0.206(13) Uani 1 1 d . . .
H4A H 0.3228 -0.0776 0.0074 0.308 Uiso 1 1 calc R . .
H4B H 0.1936 -0.1038 -0.0420 0.308 Uiso 1 1 calc R . .
H4C H 0.2013 -0.0403 0.0201 0.308 Uiso 1 1 calc R . .
O O 0.2855(13) 0.0598(11) -0.0580(8) 0.141(6) Uani 1 1 d . . .
C0' C 0.398(3) 0.0639(11) -0.0245(15) 0.132(9) Uani 1 1 d . . .
O0 O 0.4807(13) 0.0182(8) -0.0025(9) 0.139(5) Uani 1 1 d . . .
N1 N 0.4341(13) 0.1379(9) -0.0058(7) 0.110(5) Uani 1 1 d . . .
H1 H 0.3786 0.1706 -0.0179 0.132 Uiso 1 1 calc R . .
C1A C 0.5603(15) 0.1590(10) 0.0325(8) 0.099(6) Uani 1 1 d . . .
H1A H 0.6160 0.1197 0.0266 0.119 Uiso 1 1 calc R . .
C1' C 0.5690(19) 0.1723(8) 0.1252(12) 0.113(7) Uani 1 1 d . . .
O1 O 0.6805(10) 0.1755(6) 0.1688(6) 0.110(4) Uani 1 1 d . . .
C1B C 0.6010(18) 0.2239(10) -0.0070(11) 0.124(6) Uani 1 1 d . . .
H1B1 H 0.6825 0.2379 0.0232 0.149 Uiso 1 1 calc R . .
H1B2 H 0.5444 0.2627 -0.0034 0.149 Uiso 1 1 calc R . .
C1G C 0.605(2) 0.2116(13) -0.0994(11) 0.145(9) Uani 1 1 d . . .
H1G H 0.5214 0.1980 -0.1273 0.174 Uiso 1 1 calc R . .
C1D C 0.628(3) 0.2835(14) -0.1320(14) 0.192(11) Uani 1 1 d . . .
H1D1 H 0.5674 0.3165 -0.1201 0.288 Uiso 1 1 calc R . .
H1D2 H 0.6203 0.2806 -0.1904 0.288 Uiso 1 1 calc R . .
H1D3 H 0.7091 0.2995 -0.1064 0.288 Uiso 1 1 calc R . .
C1E C 0.686(3) 0.1537(19) -0.1152(19) 0.265(19) Uani 1 1 d . . .
H1E1 H 0.6631 0.1102 -0.0921 0.397 Uiso 1 1 calc R . .
H1E2 H 0.7706 0.1650 -0.0904 0.397 Uiso 1 1 calc R . .
H1E3 H 0.6779 0.1480 -0.1734 0.397 Uiso 1 1 calc R . .
N2 N 0.4682(11) 0.1817(8) 0.1563(9) 0.107(5) Uani 1 1 d . . .
H2 H 0.3968 0.1790 0.1235 0.129 Uiso 1 1 calc R . .
C2A C 0.4735(15) 0.1963(10) 0.2430(10) 0.099(6) Uani 1 1 d . . .
H2A1 H 0.5543 0.1837 0.2772 0.119 Uiso 1 1 calc R . .
C2' C 0.3739(17) 0.1485(9) 0.2588(8) 0.098(6) Uani 1 1 d . . .
O2 O 0.2654(10) 0.1503(7) 0.2222(7) 0.122(4) Uani 1 1 d . . .
C2B C 0.442(2) 0.2718(10) 0.2533(9) 0.128(8) Uani 1 1 d . . .
H2B1 H 0.3573 0.2815 0.2238 0.154 Uiso 1 1 calc R . .
C2G C 0.455(2) 0.2856(13) 0.3441(15) 0.169(9) Uani 1 1 d . . .
H2G1 H 0.3985 0.2553 0.3649 0.254 Uiso 1 1 calc R . .
H2G2 H 0.4354 0.3346 0.3524 0.254 Uiso 1 1 calc R . .
H2G3 H 0.5380 0.2757 0.3726 0.254 Uiso 1 1 calc R . .
C2D C 0.527(2) 0.3229(9) 0.2286(12) 0.148(8) Uani 1 1 d . . .
H2D1 H 0.5200 0.3201 0.1702 0.223 Uiso 1 1 calc R . .
H2D2 H 0.6101 0.3120 0.2563 0.223 Uiso 1 1 calc R . .
H2D3 H 0.5060 0.3701 0.2431 0.223 Uiso 1 1 calc R . .
N3 N 0.4079(8) 0.1019(7) 0.3238(7) 0.079(3) Uani 1 1 d . . .
H3 H 0.4835 0.1030 0.3505 0.095 Uiso 1 1 calc R . .
C3A C 0.3229(13) 0.0496(7) 0.3513(9) 0.082(4) Uani 1 1 d . . .
H3A1 H 0.2366 0.0640 0.3313 0.098 Uiso 1 1 calc R . .
C3' C 0.3543(14) 0.0478(7) 0.4449(8) 0.068(4) Uiso 1 1 d . . .
O3 O 0.4648(7) 0.0423(5) 0.4827(5) 0.077(3) Uani 1 1 d . . .
C3B C 0.3456(15) -0.0256(10) 0.3169(10) 0.105(5) Uani 1 1 d . . .
H3B1 H 0.4316 -0.0400 0.3382 0.126 Uiso 1 1 calc R . .
C3G C 0.318(2) -0.0264(11) 0.2248(13) 0.168(9) Uani 1 1 d . . .
H3G1 H 0.3350 -0.0729 0.2059 0.252 Uiso 1 1 calc R . .
H3G2 H 0.3683 0.0083 0.2053 0.252 Uiso 1 1 calc R . .
H3G3 H 0.2320 -0.0152 0.2043 0.252 Uiso 1 1 calc R . .
C3D C 0.2545(18) -0.0792(10) 0.3500(14) 0.147(8) Uani 1 1 d . . .
H3D1 H 0.2738 -0.0792 0.4090 0.221 Uiso 1 1 calc R . .
H3D2 H 0.2646 -0.1264 0.3302 0.221 Uiso 1 1 calc R . .
H3D3 H 0.1704 -0.0640 0.3305 0.221 Uiso 1 1 calc R . .
N4 N 0.2610(9) 0.0500(6) 0.4826(8) 0.084(4) Uani 1 1 d . . .
H4 H 0.1865 0.0538 0.4542 0.101 Uiso 1 1 calc R . .
C4A C 0.2832(12) 0.0462(10) 0.5709(12) 0.100(5) Uani 1 1 d U . .
C4' C 0.3720(13) 0.1049(11) 0.6165(10) 0.086(5) Uani 1 1 d U . .
O4 O 0.4419(9) 0.0894(6) 0.6816(7) 0.102(3) Uani 1 1 d . . .
C4B1 C 0.3308(16) -0.0298(9) 0.6060(11) 0.112(6) Uani 1 1 d . . .
H4B1 H 0.4102 -0.0391 0.5937 0.168 Uiso 1 1 calc R . .
H4B2 H 0.2730 -0.0657 0.5809 0.168 Uiso 1 1 calc R . .
H4B3 H 0.3378 -0.0304 0.6645 0.168 Uiso 1 1 calc R . .
C4B2 C 0.1576(14) 0.0554(9) 0.5949(9) 0.105(5) Uani 1 1 d . . .
H4B4 H 0.1227 0.1007 0.5756 0.158 Uiso 1 1 calc R . .
H4B5 H 0.1688 0.0533 0.6537 0.158 Uiso 1 1 calc R . .
H4B6 H 0.1027 0.0180 0.5705 0.158 Uiso 1 1 calc R . .
N5 N 0.3829(12) 0.1691(8) 0.5832(7) 0.090(4) Uani 1 1 d . . .
C5A C 0.4704(13) 0.2198(10) 0.6294(11) 0.108(7) Uani 1 1 d . . .
H5A H 0.4666 0.2215 0.6876 0.130 Uiso 1 1 calc R . .
C5' C 0.6019(16) 0.2058(8) 0.6173(8) 0.079(5) Uani 1 1 d U . .
O5 O 0.6821(10) 0.2373(6) 0.6645(6) 0.099(3) Uani 1 1 d . . .
C5B C 0.4257(16) 0.2942(8) 0.5820(14) 0.130(7) Uani 1 1 d . . .
H5B1 H 0.4303 0.3332 0.6209 0.156 Uiso 1 1 calc R . .
H5B2 H 0.4766 0.3058 0.5430 0.156 Uiso 1 1 calc R . .
C5G C 0.2940(17) 0.2806(10) 0.5385(13) 0.126(6) Uani 1 1 d . . .
H5G1 H 0.2726 0.3093 0.4890 0.151 Uiso 1 1 calc R . .
H5G2 H 0.2377 0.2922 0.5740 0.151 Uiso 1 1 calc R . .
C5D C 0.2860(17) 0.2007(9) 0.5167(10) 0.101(5) Uani 1 1 d . . .
H5D1 H 0.2048 0.1816 0.5175 0.122 Uiso 1 1 calc R . .
H5D2 H 0.3042 0.1923 0.4630 0.122 Uiso 1 1 calc R . .
N6 N 0.6212(8) 0.1596(6) 0.5636(6) 0.068(3) Uani 1 1 d U . .
H6 H 0.5577 0.1391 0.5336 0.082 Uiso 1 1 calc R . .
C6A C 0.7473(10) 0.1392(10) 0.5502(8) 0.080(5) Uani 1 1 d . . .
H6A H 0.8123 0.1669 0.5862 0.096 Uiso 1 1 calc R . .
C6' C 0.7471(15) 0.1527(9) 0.4640(11) 0.089(4) Uiso 1 1 d . . .
O6 O 0.6744(9) 0.1358(6) 0.4011(6) 0.111(4) Uani 1 1 d . . .
C6B C 0.7654(11) 0.0591(9) 0.5670(9) 0.079(4) Uani 1 1 d . . .
H6B1 H 0.7028 0.0337 0.5276 0.095 Uiso 1 1 calc R . .
H6B2 H 0.8453 0.0456 0.5566 0.095 Uiso 1 1 calc R . .
C6G C 0.7594(18) 0.0344(13) 0.6502(13) 0.127(7) Uani 1 1 d . . .
H6G H 0.6758 0.0449 0.6578 0.153 Uiso 1 1 calc R . .
C6D C 0.776(2) -0.0478(13) 0.6567(16) 0.182(10) Uani 1 1 d . . .
H6D1 H 0.7777 -0.0627 0.7121 0.274 Uiso 1 1 calc R . .
H6D2 H 0.8520 -0.0609 0.6418 0.274 Uiso 1 1 calc R . .
H6D3 H 0.7079 -0.0706 0.6201 0.274 Uiso 1 1 calc R . .
C6E C 0.8499(19) 0.0709(14) 0.7207(12) 0.165(10) Uani 1 1 d . . .
H6E1 H 0.8412 0.0507 0.7722 0.248 Uiso 1 1 calc R . .
H6E2 H 0.8322 0.1210 0.7203 0.248 Uiso 1 1 calc R . .
H6E3 H 0.9331 0.0639 0.7139 0.248 Uiso 1 1 calc R . .
N7 N 0.8551(9) 0.1871(6) 0.4491(7) 0.076(3) Uani 1 1 d . . .
H7 H 0.9073 0.2037 0.4908 0.091 Uiso 1 1 calc R . .
C7A C 0.8831(13) 0.1961(9) 0.3674(9) 0.078(4) Uani 1 1 d . . .
H7A H 0.8067 0.2066 0.3270 0.094 Uiso 1 1 calc R . .
C7' C 0.9326(17) 0.1252(9) 0.3486(12) 0.081(5) Uani 1 1 d . . .
O7 O 1.0242(11) 0.0953(6) 0.3934(7) 0.107(3) Uani 1 1 d . . .
C7B C 0.9753(17) 0.2568(9) 0.3684(10) 0.100(5) Uani 1 1 d . . .
H7B H 1.0499 0.2460 0.4102 0.120 Uiso 1 1 calc R . .
C7G C 0.9194(18) 0.3274(9) 0.3928(12) 0.129(7) Uani 1 1 d . . .
H7G1 H 0.9025 0.3226 0.4468 0.193 Uiso 1 1 calc R . .
H7G2 H 0.8438 0.3376 0.3540 0.193 Uiso 1 1 calc R . .
H7G3 H 0.9771 0.3655 0.3927 0.193 Uiso 1 1 calc R . .
C7D C 1.0113(17) 0.2616(10) 0.2853(12) 0.128(7) Uani 1 1 d . . .
H7D1 H 1.0474 0.2173 0.2737 0.192 Uiso 1 1 calc R . .
H7D2 H 1.0702 0.2993 0.2865 0.192 Uiso 1 1 calc R . .
H7D3 H 0.9390 0.2712 0.2433 0.192 Uiso 1 1 calc R . .
N8 N 0.8733(10) 0.0969(8) 0.2771(8) 0.086(4) Uani 1 1 d . . .
H8 H 0.8129 0.1199 0.2471 0.103 Uiso 1 1 calc R . .
C8A C 0.909(2) 0.0272(14) 0.2488(11) 0.122(7) Uani 1 1 d . . .
H8A H 0.9838 0.0129 0.2886 0.146 Uiso 1 1 calc R . .
C8' C 0.947(2) 0.0348(18) 0.167(2) 0.160(11) Uani 1 1 d . . .
O8 O 0.9604(18) -0.0136(11) 0.1237(11) 0.186(8) Uani 1 1 d . . .
C8B C 0.814(3) -0.0345(11) 0.2475(17) 0.158(9) Uani 1 1 d . . .
H8B H 0.8453 -0.0771 0.2245 0.190 Uiso 1 1 calc R . .
C8G C 0.6876(19) -0.0133(14) 0.1923(18) 0.196(12) Uani 1 1 d . . .
H8G1 H 0.6300 -0.0517 0.1908 0.294 Uiso 1 1 calc R . .
H8G2 H 0.6980 -0.0035 0.1376 0.294 Uiso 1 1 calc R . .
H8G3 H 0.6566 0.0285 0.2144 0.294 Uiso 1 1 calc R . .
C8D C 0.809(3) -0.0493(13) 0.3378(16) 0.193(11) Uani 1 1 d . . .
H8D1 H 0.8904 -0.0595 0.3690 0.290 Uiso 1 1 calc R . .
H8D2 H 0.7558 -0.0894 0.3401 0.290 Uiso 1 1 calc R . .
H8D3 H 0.7765 -0.0082 0.3604 0.290 Uiso 1 1 calc R . .
O1ME O 0.9682(13) 0.0998(12) 0.1451(9) 0.147(5) Uani 1 1 d . . .
C1ME C 1.013(3) 0.1162(15) 0.0679(15) 0.208(12) Uani 1 1 d . . .
H1M1 H 1.0238 0.1668 0.0638 0.312 Uiso 1 1 calc R . .
H1M2 H 0.9529 0.0999 0.0210 0.312 Uiso 1 1 calc R . .
H1M3 H 1.0903 0.0926 0.0697 0.312 Uiso 1 1 calc R . .
N1S N 1.0658(16) 0.2554(10) 0.7499(12) 0.130(6) Uani 1 1 d . . .
C1S1 C 1.004(2) 0.2757(16) 0.8161(15) 0.208(14) Uani 1 1 d . . .
H1S1 H 1.0625 0.2735 0.8679 0.312 Uiso 1 1 calc R . .
H1S2 H 0.9371 0.2435 0.8169 0.312 Uiso 1 1 calc R . .
H1S3 H 0.9728 0.3234 0.8069 0.312 Uiso 1 1 calc R . .
C1S2 C 1.1897(16) 0.2280(14) 0.7636(13) 0.164(9) Uani 1 1 d . . .
H1S4 H 1.2277 0.2315 0.8210 0.246 Uiso 1 1 calc R . .
H1S5 H 1.2366 0.2552 0.7321 0.246 Uiso 1 1 calc R . .
H1S6 H 1.1875 0.1790 0.7469 0.246 Uiso 1 1 calc R . .
C1S3 C 1.0010(17) 0.2561(10) 0.671(2) 0.126(8) Uani 1 1 d . . .
H1S7 H 0.9226 0.2764 0.6618 0.152 Uiso 1 1 calc R . .
O1S O 1.0323(10) 0.2336(7) 0.6096(8) 0.115(4) Uani 1 1 d . . .
N2S N 0.230(3) 0.3704(17) 0.0423(14) 0.180(11) Uani 1 1 d . . .
C2S1 C 0.139(5) 0.330(3) 0.062(2) 0.32(3) Uani 1 1 d . . .
H2S1 H 0.0933 0.3583 0.0939 0.486 Uiso 1 1 calc R . .
H2S2 H 0.1741 0.2897 0.0937 0.486 Uiso 1 1 calc R . .
H2S3 H 0.0835 0.3143 0.0127 0.486 Uiso 1 1 calc R . .
C2S2 C 0.250(4) 0.4453(19) 0.068(3) 0.36(3) Uani 1 1 d . . .
H2S4 H 0.1902 0.4589 0.0995 0.544 Uiso 1 1 calc R . .
H2S5 H 0.2412 0.4753 0.0205 0.544 Uiso 1 1 calc R . .
H2S6 H 0.3319 0.4507 0.1015 0.544 Uiso 1 1 calc R . .
C2S3 C 0.304(3) 0.342(2) 0.001(2) 0.207(14) Uani 1 1 d . . .
H2S7 H 0.3664 0.3661 -0.0171 0.248 Uiso 1 1 calc R . .
O2S O 0.277(2) 0.2630(16) -0.0129(13) 0.258(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.17(3) 0.11(2) 0.18(3) -0.03(2) 0.00(2) 0.014(18)
C2 0.18(2) 0.18(2) 0.18(2) 0.015(18) 0.001(19) -0.03(2)
C3 0.18(2) 0.29(4) 0.22(3) -0.13(3) 0.04(2) -0.03(2)
C4 0.20(3) 0.20(3) 0.21(3) 0.06(3) 0.04(2) 0.01(2)
O 0.081(8) 0.21(2) 0.129(11) -0.002(11) 0.019(8) 0.020(11)
C0' 0.20(3) 0.063(16) 0.15(2) 0.058(14) 0.090(19) 0.077(18)
O0 0.127(10) 0.115(11) 0.167(12) -0.022(9) 0.009(9) -0.009(9)
N1 0.124(12) 0.127(15) 0.075(9) 0.016(9) 0.011(8) 0.031(11)
C1A 0.099(11) 0.132(15) 0.046(9) -0.004(10) -0.028(8) 0.034(11)
C1' 0.113(14) 0.060(10) 0.127(17) 0.036(10) -0.064(14) -0.004(10)
O1 0.093(8) 0.154(11) 0.082(7) 0.000(7) 0.018(6) 0.011(8)
C1B 0.158(18) 0.114(16) 0.109(15) 0.036(12) 0.051(12) -0.017(13)
C1G 0.22(2) 0.143(19) 0.067(12) 0.021(12) 0.019(13) -0.066(18)
C1D 0.30(4) 0.18(2) 0.114(18) -0.030(17) 0.07(2) -0.02(2)
C1E 0.30(4) 0.30(4) 0.24(3) -0.01(3) 0.16(3) 0.17(3)
N2 0.045(7) 0.180(15) 0.097(12) 0.012(9) 0.015(7) 0.007(8)
C2A 0.103(12) 0.111(16) 0.086(13) 0.055(11) 0.028(9) -0.057(11)
C2' 0.136(15) 0.132(14) 0.019(8) 0.022(9) 0.001(9) 0.078(13)
O2 0.091(7) 0.176(12) 0.088(8) 0.040(8) -0.005(6) 0.003(8)
C2B 0.26(3) 0.055(13) 0.059(11) 0.032(9) 0.020(12) -0.055(14)
C2G 0.19(2) 0.16(2) 0.17(3) -0.002(18) 0.063(18) -0.016(17)
C2D 0.25(2) 0.064(13) 0.139(18) -0.016(12) 0.054(17) -0.004(14)
N3 0.032(5) 0.125(10) 0.077(8) -0.028(8) -0.001(5) -0.008(7)
C3A 0.072(9) 0.068(10) 0.118(13) -0.019(9) 0.046(9) 0.017(9)
O3 0.070(6) 0.085(6) 0.082(6) 0.014(5) 0.028(5) 0.002(5)
C3B 0.089(11) 0.150(17) 0.080(12) -0.023(11) 0.028(9) -0.021(12)
C3G 0.23(3) 0.120(17) 0.14(2) -0.062(15) 0.029(17) 0.026(17)
C3D 0.124(15) 0.104(15) 0.22(2) -0.012(15) 0.040(15) -0.009(12)
N4 0.049(6) 0.119(10) 0.093(9) 0.023(8) 0.035(6) 0.007(7)
C4A 0.047(9) 0.132(16) 0.128(16) 0.026(11) 0.033(9) -0.019(9)
C4' 0.065(9) 0.159(17) 0.045(10) 0.002(10) 0.036(8) 0.005(9)
O4 0.095(7) 0.140(10) 0.067(7) 0.010(7) 0.011(6) -0.012(7)
C4B1 0.111(13) 0.097(13) 0.144(15) 0.033(12) 0.059(12) -0.003(11)
C4B2 0.123(13) 0.099(13) 0.095(12) 0.023(10) 0.027(10) -0.022(11)
N5 0.117(11) 0.108(11) 0.059(8) 0.037(8) 0.050(8) 0.044(10)
C5A 0.066(10) 0.125(16) 0.142(15) -0.099(14) 0.042(10) -0.054(10)
C5' 0.141(14) 0.079(10) 0.012(7) -0.025(7) 0.009(7) -0.023(9)
O5 0.117(8) 0.121(9) 0.060(6) -0.040(6) 0.019(6) 0.007(7)
C5B 0.088(12) 0.036(10) 0.26(2) -0.022(13) 0.027(14) 0.000(9)
C5G 0.098(14) 0.110(16) 0.177(19) 0.007(13) 0.046(13) -0.010(12)
C5D 0.137(15) 0.085(13) 0.091(12) -0.002(10) 0.043(11) -0.018(11)
N6 0.057(6) 0.097(9) 0.047(6) -0.023(6) 0.002(5) -0.013(6)
C6A 0.033(7) 0.136(16) 0.069(9) -0.040(9) 0.010(6) -0.007(8)
O6 0.080(6) 0.168(11) 0.088(7) -0.013(7) 0.028(6) -0.035(7)
C6B 0.036(7) 0.117(14) 0.099(13) -0.021(10) 0.045(7) 0.012(8)
C6G 0.106(14) 0.19(2) 0.092(15) 0.025(15) 0.031(12) 0.027(15)
C6D 0.18(2) 0.13(2) 0.25(3) 0.047(19) 0.07(2) 0.026(18)
C6E 0.160(19) 0.26(3) 0.098(15) 0.064(17) 0.067(15) 0.09(2)
N7 0.068(7) 0.078(8) 0.077(9) -0.010(6) 0.002(6) -0.002(6)
C7A 0.070(9) 0.095(13) 0.068(10) -0.012(9) 0.012(7) -0.014(9)
C7' 0.084(11) 0.080(13) 0.091(14) 0.030(11) 0.044(10) -0.004(10)
O7 0.109(8) 0.115(9) 0.097(8) -0.013(7) 0.020(7) 0.016(8)
C7B 0.133(14) 0.079(12) 0.091(12) 0.012(9) 0.034(11) -0.003(11)
C7G 0.154(17) 0.091(14) 0.165(19) -0.014(12) 0.088(15) -0.018(12)
C7D 0.148(16) 0.122(15) 0.134(17) 0.014(12) 0.075(13) -0.025(12)
N8 0.065(7) 0.112(11) 0.081(10) -0.011(9) 0.017(7) 0.000(8)
C8A 0.138(17) 0.17(2) 0.065(12) 0.022(13) 0.035(11) 0.032(17)
C8' 0.132(19) 0.13(3) 0.22(4) -0.03(3) 0.03(2) 0.030(19)
O8 0.230(19) 0.149(16) 0.191(17) -0.040(13) 0.070(13) 0.011(14)
C8B 0.24(3) 0.091(16) 0.17(3) 0.003(15) 0.11(2) 0.001(19)
C8G 0.090(14) 0.17(2) 0.32(4) 0.03(2) 0.020(19) -0.042(16)
C8D 0.28(3) 0.13(2) 0.17(2) -0.009(18) 0.07(2) 0.00(2)
O1ME 0.138(11) 0.180(17) 0.123(12) -0.016(12) 0.025(8) 0.000(12)
C1ME 0.29(3) 0.22(3) 0.14(2) 0.01(2) 0.11(2) -0.03(2)
N1S 0.101(13) 0.163(16) 0.122(14) -0.015(12) 0.018(11) -0.033(12)
C1S1 0.18(2) 0.30(4) 0.15(2) -0.14(2) 0.065(19) -0.04(2)
C1S2 0.070(12) 0.24(3) 0.17(2) 0.015(19) -0.003(12) 0.022(15)
C1S3 0.074(13) 0.112(15) 0.21(3) -0.057(17) 0.073(17) -0.007(11)
O1S 0.078(7) 0.143(11) 0.127(10) -0.038(9) 0.026(7) -0.002(7)
N2S 0.20(2) 0.23(3) 0.122(17) 0.027(19) 0.063(16) 0.04(2)
C2S1 0.42(7) 0.34(6) 0.23(5) 0.05(4) 0.12(5) -0.08(5)
C2S2 0.41(6) 0.14(3) 0.49(7) -0.14(4) 0.00(5) 0.04(3)
C2S3 0.17(3) 0.27(4) 0.15(3) -0.08(3) -0.04(2) 0.00(3)
O2S 0.202(19) 0.32(3) 0.217(19) -0.12(2) -0.035(14) 0.09(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
C1 C4 1.47(3) . ?
C1 O 1.46(3) . ?
C1 C2 1.62(3) . ?
C1 C3 1.46(3) . ?
O C0' 1.25(3) . ?
C0' O0 1.25(2) . ?
C0' N1 1.46(2) . ?
N1 C1A 1.460(18) . ?
C1A C1' 1.54(2) . ?
C1A C1B 1.50(2) . ?
C1' N2 1.34(2) . ?
C1' O1 1.292(17) . ?
C1B C1G 1.57(2) . ?
C1G C1E 1.47(3) . ?
C1G C1D 1.49(3) . ?
N2 C2A 1.457(19) . ?
C2A C2B 1.48(2) . ?
C2A C2' 1.49(2) . ?
C2' O2 1.224(16) . ?
C2' N3 1.379(17) . ?
C2B C2G 1.51(2) . ?
C2B C2D 1.46(2) . ?
N3 C3A 1.497(16) . ?
C3A C3' 1.522(18) . ?
C3A C3B 1.56(2) . ?
C3' O3 1.254(14) . ?
C3' N4 1.318(16) . ?
C3B C3G 1.50(2) . ?
C3B C3D 1.60(2) . ?
N4 C4A 1.440(18) . ?
C4A C4B1 1.59(2) . ?
C4A C4B2 1.54(2) . ?
C4A C4' 1.56(2) . ?
C4' O4 1.224(16) . ?
C4' N5 1.341(19) . ?
N5 C5A 1.455(17) . ?
N5 C5D 1.490(19) . ?
C5A C5' 1.53(2) . ?
C5A C5B 1.63(2) . ?
C5' N6 1.296(15) . ?
C5' O5 1.205(15) . ?
C5B C5G 1.50(2) . ?
C5G C5D 1.54(2) . ?
N6 C6A 1.509(15) . ?
C6A C6' 1.46(2) . ?
C6A C6B 1.54(2) . ?
C6' O6 1.217(17) . ?
C6' N7 1.426(17) . ?
C6B C6G 1.48(2) . ?
C6G C6D 1.55(3) . ?
C6G C6E 1.53(3) . ?
N7 C7A 1.468(16) . ?
C7A C7' 1.50(2) . ?
C7A C7B 1.525(19) . ?
C7' O7 1.254(17) . ?
C7' N8 1.339(18) . ?
C7B C7G 1.55(2) . ?
C7B C7D 1.52(2) . ?
N8 C8A 1.47(2) . ?
C8A C8' 1.51(4) . ?
C8A C8B 1.56(3) . ?
C8' O8 1.19(3) . ?
C8' O1ME 1.31(3) . ?
C8B C8G 1.56(3) . ?
C8B C8D 1.54(3) . ?
O1ME C1ME 1.50(2) . ?
N1S C1S3 1.36(3) . ?
N1S C1S2 1.44(2) . ?
N1S C1S1 1.46(2) . ?
C1S3 O1S 1.21(2) . ?
N2S C2S3 1.29(4) . ?
N2S C2S1 1.36(4) . ?
N2S C2S2 1.47(4) . ?
C2S3 O2S 1.51(4) . ?

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
C4 C1 O 115(3) . . ?
C4 C1 C2 105(3) . . ?
O C1 C2 97.2(19) . . ?
C4 C1 C3 118(3) . . ?
O C1 C3 114(3) . . ?
C2 C1 C3 104(2) . . ?
C0' O C1 113(2) . . ?
O C0' O0 133(3) . . ?
O C0' N1 110.9(18) . . ?
O0 C0' N1 116(3) . . ?
C1A N1 C0' 123.1(18) . . ?
N1 C1A C1' 109.2(15) . . ?
N1 C1A C1B 112.2(13) . . ?
C1' C1A C1B 110.3(15) . . ?
N2 C1' O1 123.4(18) . . ?
N2 C1' C1A 121.9(14) . . ?
O1 C1' C1A 115(2) . . ?
C1A C1B C1G 112.7(16) . . ?
C1E C1G C1D 117(2) . . ?
C1E C1G C1B 116(2) . . ?
C1D C1G C1B 105.4(17) . . ?
C1' N2 C2A 123.2(13) . . ?
N2 C2A C2B 109.6(13) . . ?
N2 C2A C2' 100.8(14) . . ?
C2B C2A C2' 110.9(16) . . ?
O2 C2' N3 118.7(17) . . ?
O2 C2' C2A 125.5(14) . . ?
N3 C2' C2A 115.7(14) . . ?
C2G C2B C2D 104.1(17) . . ?
C2G C2B C2A 107.9(15) . . ?
C2D C2B C2A 114.6(18) . . ?
C2' N3 C3A 124.9(12) . . ?
N3 C3A C3' 107.9(12) . . ?
N3 C3A C3B 108.7(11) . . ?
C3' C3A C3B 109.6(12) . . ?
O3 C3' N4 122.9(13) . . ?
O3 C3' C3A 119.9(13) . . ?
N4 C3' C3A 117.1(13) . . ?
C3G C3B C3A 111.7(15) . . ?
C3G C3B C3D 109.8(16) . . ?
C3A C3B C3D 106.2(13) . . ?
C3' N4 C4A 120.3(12) . . ?
N4 C4A C4B1 113.0(15) . . ?
N4 C4A C4B2 107.1(12) . . ?
C4B1 C4A C4B2 104.7(12) . . ?
N4 C4A C4' 114.4(13) . . ?
C4B1 C4A C4' 109.3(14) . . ?
C4B2 C4A C4' 107.8(14) . . ?
O4 C4' N5 118.9(16) . . ?
O4 C4' C4A 118.4(18) . . ?
N5 C4' C4A 122.4(15) . . ?
C4' N5 C5A 118.6(14) . . ?
C4' N5 C5D 123.4(15) . . ?
C5A N5 C5D 115.0(14) . . ?
N5 C5A C5' 111.2(12) . . ?
N5 C5A C5B 101.9(13) . . ?
C5' C5A C5B 106.4(13) . . ?
N6 C5' O5 124.8(15) . . ?
N6 C5' C5A 120.4(13) . . ?
O5 C5' C5A 114.7(12) . . ?
C5G C5B C5A 104.5(13) . . ?
C5B C5G C5D 106.2(15) . . ?
N5 C5D C5G 102.5(14) . . ?
C5' N6 C6A 124.4(11) . . ?
C6' C6A C6B 108.8(13) . . ?
C6' C6A N6 107.2(12) . . ?
C6B C6A N6 108.0(12) . . ?
O6 C6' C6A 131.5(15) . . ?
O6 C6' N7 113.1(15) . . ?
C6A C6' N7 115.2(14) . . ?
C6G C6B C6A 116.6(14) . . ?
C6B C6G C6D 110.4(19) . . ?
C6B C6G C6E 115.2(18) . . ?
C6D C6G C6E 110.1(19) . . ?
C7A N7 C6' 124.4(12) . . ?
N7 C7A C7' 104.5(13) . . ?
N7 C7A C7B 110.4(12) . . ?
C7' C7A C7B 113.1(13) . . ?
O7 C7' N8 122.0(16) . . ?
O7 C7' C7A 124.0(18) . . ?
N8 C7' C7A 114.0(16) . . ?
C7G C7B C7D 112.6(14) . . ?
C7G C7B C7A 109.7(14) . . ?
C7D C7B C7A 109.7(14) . . ?
C7' N8 C8A 121.5(14) . . ?
N8 C8A C8' 110(2) . . ?
N8 C8A C8B 116.0(17) . . ?
C8' C8A C8B 112(2) . . ?
O8 C8' O1ME 119(4) . . ?
O8 C8' C8A 125(3) . . ?
O1ME C8' C8A 116(3) . . ?
C8G C8B C8A 109.7(18) . . ?
C8G C8B C8D 114(2) . . ?
C8A C8B C8D 107(2) . . ?
C8' O1ME C1ME 123(2) . . ?
C1S3 N1S C1S2 116.4(18) . . ?
C1S3 N1S C1S1 119.6(18) . . ?
C1S2 N1S C1S1 123.8(19) . . ?
O1S C1S3 N1S 128.4(19) . . ?
C2S3 N2S C2S1 119(4) . . ?
C2S3 N2S C2S2 119(4) . . ?
C2S1 N2S C2S2 122(4) . . ?
N2S C2S3 O2S 111(4) . . ?

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
C4 C1 O C0' 73(3) . . . . ?
C2 C1 O C0' -176.6(18) . . . . ?
C3 C1 O C0' -68(3) . . . . ?
C1 O C0' O0 -8(4) . . . . ?
C1 O C0' N1 174.1(19) . . . . ?
O C0' N1 C1A -179.1(14) . . . . ?
O0 C0' N1 C1A 3(2) . . . . ?
C0' N1 C1A C1' -100.3(17) . . . . ?
C0' N1 C1A C1B 137.1(16) . . . . ?
N1 C1A C1' N2 -17(2) . . . . ?
C1B C1A C1' N2 106.9(18) . . . . ?
N1 C1A C1' O1 165.2(14) . . . . ?
C1B C1A C1' O1 -71.0(18) . . . . ?
N1 C1A C1B C1G -63(2) . . . . ?
C1' C1A C1B C1G 174.9(16) . . . . ?
C1A C1B C1G C1E -58(3) . . . . ?
C1A C1B C1G C1D 171.3(19) . . . . ?
O1 C1' N2 C2A 0(3) . . . . ?
C1A C1' N2 C2A -178.2(15) . . . . ?
C1' N2 C2A C2B 107(2) . . . . ?
C1' N2 C2A C2' -136.5(16) . . . . ?
N2 C2A C2' O2 -58(2) . . . . ?
C2B C2A C2' O2 58(2) . . . . ?
N2 C2A C2' N3 126.2(13) . . . . ?
C2B C2A C2' N3 -117.9(14) . . . . ?
N2 C2A C2B C2G -177.4(15) . . . . ?
C2' C2A C2B C2G 72(2) . . . . ?
N2 C2A C2B C2D -62(2) . . . . ?
C2' C2A C2B C2D -172.4(15) . . . . ?
O2 C2' N3 C3A 3(2) . . . . ?
C2A C2' N3 C3A 179.4(14) . . . . ?
C2' N3 C3A C3' -140.8(13) . . . . ?
C2' N3 C3A C3B 100.4(15) . . . . ?
N3 C3A C3' O3 -47.8(16) . . . . ?
C3B C3A C3' O3 70.4(17) . . . . ?
N3 C3A C3' N4 134.3(12) . . . . ?
C3B C3A C3' N4 -107.5(14) . . . . ?
N3 C3A C3B C3G -61.5(18) . . . . ?
C3' C3A C3B C3G -179.2(15) . . . . ?
N3 C3A C3B C3D 178.8(12) . . . . ?
C3' C3A C3B C3D 61.1(16) . . . . ?
O3 C3' N4 C4A 0(2) . . . . ?
C3A C3' N4 C4A 178.0(13) . . . . ?
C3' N4 C4A C4B1 -69.2(17) . . . . ?
C3' N4 C4A C4B2 176.1(13) . . . . ?
C3' N4 C4A C4' 56.8(19) . . . . ?
N4 C4A C4' O4 -145.1(13) . . . . ?
C4B1 C4A C4' O4 -17.3(17) . . . . ?
C4B2 C4A C4' O4 95.9(16) . . . . ?
N4 C4A C4' N5 28.4(19) . . . . ?
C4B1 C4A C4' N5 156.2(13) . . . . ?
C4B2 C4A C4' N5 -90.6(16) . . . . ?
O4 C4' N5 C5A -5.0(19) . . . . ?
C4A C4' N5 C5A -178.4(12) . . . . ?
O4 C4' N5 C5D -164.5(13) . . . . ?
C4A C4' N5 C5D 22.0(19) . . . . ?
C4' N5 C5A C5' 82.8(17) . . . . ?
C5D N5 C5A C5' -115.9(15) . . . . ?
C4' N5 C5A C5B -164.1(12) . . . . ?
C5D N5 C5A C5B -2.9(16) . . . . ?
N5 C5A C5' N6 8(2) . . . . ?
C5B C5A C5' N6 -102.2(14) . . . . ?
N5 C5A C5' O5 -167.5(14) . . . . ?
C5B C5A C5' O5 82.2(16) . . . . ?
N5 C5A C5B C5G 21.0(17) . . . . ?
C5' C5A C5B C5G 137.6(14) . . . . ?
C5A C5B C5G C5D -31(2) . . . . ?
C4' N5 C5D C5G 144.5(13) . . . . ?
C5A N5 C5D C5G -15.8(17) . . . . ?
C5B C5G C5D N5 29.0(19) . . . . ?
O5 C5' N6 C6A -2(2) . . . . ?
C5A C5' N6 C6A -176.7(15) . . . . ?
C5' N6 C6A C6' -123.1(14) . . . . ?
C5' N6 C6A C6B 119.8(14) . . . . ?
C6B C6A C6' O6 67(2) . . . . ?
N6 C6A C6' O6 -50(2) . . . . ?
C6B C6A C6' N7 -107.4(14) . . . . ?
N6 C6A C6' N7 136.0(12) . . . . ?
C6' C6A C6B C6G -175.9(13) . . . . ?
N6 C6A C6B C6G -59.8(16) . . . . ?
C6A C6B C6G C6D 178.5(15) . . . . ?
C6A C6B C6G C6E -56(2) . . . . ?
O6 C6' N7 C7A -5(2) . . . . ?
C6A C6' N7 C7A 170.3(14) . . . . ?
C6' N7 C7A C7' -79.2(16) . . . . ?
C6' N7 C7A C7B 158.9(13) . . . . ?
N7 C7A C7' O7 -57.0(16) . . . . ?
C7B C7A C7' O7 63.1(18) . . . . ?
N7 C7A C7' N8 125.6(12) . . . . ?
C7B C7A C7' N8 -114.3(14) . . . . ?
N7 C7A C7B C7G -60.3(17) . . . . ?
C7' C7A C7B C7G -177.0(14) . . . . ?
N7 C7A C7B C7D 175.5(13) . . . . ?
C7' C7A C7B C7D 58.8(19) . . . . ?
O7 C7' N8 C8A 3(2) . . . . ?
C7A C7' N8 C8A -179.8(14) . . . . ?
C7' N8 C8A C8' -119.9(18) . . . . ?
C7' N8 C8A C8B 111.3(19) . . . . ?
N8 C8A C8' O8 -167(2) . . . . ?
C8B C8A C8' O8 -36(4) . . . . ?
N8 C8A C8' O1ME 14(3) . . . . ?
C8B C8A C8' O1ME 145(2) . . . . ?
N8 C8A C8B C8G 57(2) . . . . ?
C8' C8A C8B C8G -71(3) . . . . ?
N8 C8A C8B C8D -66(2) . . . . ?
C8' C8A C8B C8D 166(2) . . . . ?
O8 C8' O1ME C1ME -2(4) . . . . ?
C8A C8' O1ME C1ME 177(2) . . . . ?
C1S2 N1S C1S3 O1S 4(3) . . . . ?
C1S1 N1S C1S3 O1S -171(2) . . . . ?
C2S1 N2S C2S3 O2S -4(4) . . . . ?
C2S2 N2S C2S3 O2S 175(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.039