# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

loop_
_publ_author_name
_publ_author_address
'Dmitri Konarev'
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
'Salavat Khasanov'
;
Institute of Solid State Physics, RAS,
Chernogolovka, 142432, Russia
e-mail: khasanov@issp.ac.ru
;
'Rimma N. Lyubovskaya'
;
Devision of chemistry, Graduate School of Science,
Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan
;
'Akihiro Otsuka'
;
Devision of chemistry, Graduate School of Science,
Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan
;
'Gunzi Saito'
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;

_publ_contact_author_name        'Dmitri Konarev'
_publ_contact_author_address     
;
Institute of Problems of Chemical Physics RAS
Chernogolovka
142432
RUSSIAN FEDERATION
;

_publ_contact_author_email       KONAREV3@YANDEX.RU

_publ_section_title              
;
Dimerization of C60[radical]- in multi-component ionic
complexes with bis(ethylenedithio)tetrathiafulvalene:
(Cation+)2.ET.(C60[radical]-)2
;

_publ_requested_category         FA

data_sk21rt
_database_code_depnum_ccdc_archive 'CCDC 639937'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C60 1-), C10 H8 S8, 2(C7 H15 N2 1+)'
_chemical_formula_sum            'C144 H38 N4 S8'
_chemical_formula_weight         2080.26

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   'P N 21 A'

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

_cell_length_a                   17.5050(7)
_cell_length_b                   19.4320(15)
_cell_length_c                   24.7590(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8422.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8571
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23.4

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4232
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_process_details   
;
no absorbtion correction was applied, for
the long axis of the sample was approximately
perpendicular to X-ray beam
;

_exptl_special_details           
;
Image Plate data collection,
60 films of 3 deg oscillation patterns
;

_diffrn_ambient_temperature      295(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  'MAC-Science Image Plate'
_diffrn_measurement_method       
'Image plate oscillation pattern reflections integration'
_diffrn_detector_area_resol_mean 0.08
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21977
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         23.46
_reflns_number_total             11790
_reflns_number_gt                7305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MAC-DENZO
_computing_cell_refinement       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WINGX

_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.
Each disordered fullerene molecule was approximated with 150 carbon atoms
distributed more or less uniformly on the fullerene sphere. It is essential
to consider anisotropic thermal parameters for the fullerene carbon atoms to
approximate fullerene molecular form factor correctly. These displacements
were restrained by ISOR, DELU and SIMU instructions of SHELXL.
;

_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^)+(0.1364P)^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    constr
_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   0.61(11)
_refine_ls_number_reflns         11790
_refine_ls_number_parameters     1307
_refine_ls_number_restraints     2212
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002

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 0.86332(11) 0.1950(2) 0.41376(8) 0.0785(5) Uani 1 1 d . . .
S2 S 0.90357(12) 0.1888(2) 0.29901(8) 0.0865(6) Uani 1 1 d . . .
S3 S 0.86342(11) 0.3567(2) 0.41396(8) 0.0789(5) Uani 1 1 d . . .
S4 S 0.90247(12) 0.3630(2) 0.29922(8) 0.0862(6) Uani 1 1 d . . .
S5 S 0.91921(14) 0.0566(2) 0.44193(11) 0.1004(8) Uani 1 1 d . . .
S6 S 0.95987(18) 0.0452(2) 0.30297(12) 0.1199(10) Uani 1 1 d . . .
S7 S 0.91905(13) 0.4940(2) 0.44269(10) 0.0940(7) Uani 1 1 d . . .
S8 S 0.95981(16) 0.5060(2) 0.30381(11) 0.1129(9) Uani 1 1 d . . .
C1 C 0.8827(3) 0.2383(5) 0.3549(3) 0.076(2) Uani 1 1 d . . .
C2 C 0.8824(3) 0.3088(5) 0.3547(3) 0.0615(16) Uani 1 1 d . . .
C3 C 0.9026(4) 0.1197(4) 0.3910(3) 0.0673(18) Uani 1 1 d . . .
C4 C 0.9234(5) 0.1151(4) 0.3392(4) 0.091(2) Uani 1 1 d . . .
C5 C 0.9081(4) 0.4336(4) 0.3906(3) 0.073(2) Uani 1 1 d . . .
C6 C 0.9225(4) 0.4379(5) 0.3382(3) 0.0681(18) Uani 1 1 d . . .
C7 C 0.9757(4) -0.0063(5) 0.4067(4) 0.096(3) Uani 1 1 d . . .
H7A H 1.0273 0.0114 0.4027 0.116 Uiso 1 1 calc R . .
H7B H 0.9784 -0.0477 0.4285 0.116 Uiso 1 1 calc R . .
C8 C 0.9461(4) -0.0245(4) 0.3529(3) 0.082(2) Uani 1 1 d . . .
H8A H 0.8920 -0.0348 0.3557 0.098 Uiso 1 1 calc R . .
H8B H 0.9718 -0.0656 0.3402 0.098 Uiso 1 1 calc R . .
C9 C 0.9782(5) 0.5533(5) 0.4089(4) 0.090(2) Uani 1 1 d . . .
H9A H 0.9822 0.5949 0.4304 0.108 Uiso 1 1 calc R . .
H9B H 1.0290 0.5339 0.4053 0.108 Uiso 1 1 calc R . .
C10 C 0.9489(6) 0.5711(5) 0.3551(5) 0.139(5) Uani 1 1 d . . .
H10A H 0.9747 0.6124 0.3429 0.167 Uiso 1 1 calc R . .
H10B H 0.8950 0.5819 0.3583 0.167 Uiso 1 1 calc R . .
C101 C 0.3156(16) 0.1257(12) 0.5032(11) 0.090 Uani 0.40 1 d PU . .
C102 C 0.3195(19) 0.3093(16) 0.3119(11) 0.110 Uani 0.40 1 d PU . .
C103 C 0.3743(13) 0.2489(18) 0.5474(11) 0.107 Uani 0.40 1 d PU . .
C104 C 0.2594(11) 0.1962(10) 0.5651(7) 0.070 Uani 0.40 1 d PU . .
C105 C 0.3627(11) 0.3700(10) 0.5274(6) 0.058 Uani 0.40 1 d PU . .
C106 C 0.4139(12) 0.3662(16) 0.4007(12) 0.085 Uani 0.40 1 d PU . .
C107 C 0.1376(10) 0.2839(12) 0.5593(6) 0.067 Uani 0.40 1 d PU . .
C108 C 0.2829(10) 0.2692(13) 0.3003(5) 0.063 Uani 0.40 1 d PU . .
C109 C 0.1246(13) 0.2106(15) 0.3344(10) 0.101 Uani 0.40 1 d PU . .
C110 C 0.0865(12) 0.3252(12) 0.5162(10) 0.073 Uani 0.40 1 d PU . .
C111 C 0.2216(10) 0.1142(8) 0.3670(8) 0.069 Uani 0.40 1 d PU . .
C112 C 0.1725(11) 0.1873(11) 0.3247(7) 0.066 Uani 0.40 1 d PU . .
C113 C 0.3320(14) 0.1126(11) 0.4324(11) 0.086 Uani 0.40 1 d PU . .
C114 C 0.2281(12) 0.2785(17) 0.5806(5) 0.079 Uani 0.40 1 d PU . .
C115 C 0.4021(12) 0.3975(12) 0.4274(12) 0.082 Uani 0.40 1 d PU . .
C116 C 0.0610(10) 0.2033(12) 0.4168(9) 0.081 Uani 0.40 1 d PU . .
C117 C 0.3300(14) 0.2629(14) 0.3095(8) 0.086 Uani 0.40 1 d PU . .
C118 C 0.1216(12) 0.2043(11) 0.5395(8) 0.070 Uani 0.40 1 d PU . .
C119 C 0.2716(18) 0.3242(17) 0.5741(10) 0.105 Uani 0.40 1 d PU . .
C120 C 0.1732(16) 0.2955(13) 0.3027(7) 0.101 Uani 0.40 1 d PU . .
C121 C 0.3626(11) 0.2893(10) 0.3226(6) 0.063 Uani 0.40 1 d PU . .
C122 C 0.0609(8) 0.2647(15) 0.4963(9) 0.088 Uani 0.40 1 d PU . .
C123 C 0.4290(10) 0.3208(14) 0.3840(10) 0.079 Uani 0.40 1 d PU . .
C124 C 0.3319(16) 0.1923(15) 0.3280(9) 0.095 Uani 0.40 1 d PU . .
C125 C 0.1626(15) 0.1257(11) 0.4972(10) 0.091 Uani 0.40 1 d PU . .
C126 C 0.2393(13) 0.3707(12) 0.5618(7) 0.070 Uani 0.40 1 d PU . .
C127 C 0.1204(13) 0.3664(15) 0.5216(10) 0.092 Uani 0.40 1 d PU . .
C128 C 0.3347(16) 0.4249(12) 0.4807(10) 0.084 Uani 0.40 1 d PU . .
C129 C 0.4314(9) 0.3410(13) 0.4277(11) 0.077 Uani 0.40 1 d PU . .
C130 C 0.3282(12) 0.4049(11) 0.5197(9) 0.078 Uani 0.40 1 d PU . .
C131 C 0.3542(9) 0.3869(10) 0.3523(7) 0.068 Uani 0.40 1 d PU . .
C132 C 0.1324(11) 0.1624(12) 0.5163(9) 0.082 Uani 0.40 1 d PU . .
C133 C 0.0875(12) 0.2119(13) 0.5147(12) 0.092 Uani 0.40 1 d PU . .
C134 C 0.1760(13) 0.4436(9) 0.4234(12) 0.078 Uani 0.40 1 d PU . .
C135 C 0.4220(11) 0.2680(19) 0.5144(11) 0.102 Uani 0.40 1 d PU . .
C136 C 0.0468(7) 0.3125(12) 0.4404(8) 0.062 Uani 0.40 1 d PU . .
C137 C 0.2519(18) 0.4400(12) 0.3822(12) 0.095 Uani 0.40 1 d PU . .
C138 C 0.3786(11) 0.1448(11) 0.4240(10) 0.076 Uani 0.40 1 d PU . .
C139 C 0.2958(13) 0.3870(11) 0.3298(9) 0.080 Uani 0.40 1 d PU . .
C140 C 0.4293(10) 0.2135(15) 0.4709(10) 0.085 Uani 0.40 1 d PU . .
C141 C 0.3945(12) 0.3518(13) 0.3666(10) 0.081 Uani 0.40 1 d PU . .
C142 C 0.4253(8) 0.3058(12) 0.4932(8) 0.064 Uani 0.40 1 d PU . .
C143 C 0.3433(14) 0.3296(13) 0.5552(9) 0.085 Uani 0.40 1 d PU . .
C144 C 0.4428(8) 0.2946(11) 0.4103(10) 0.071 Uani 0.40 1 d PU . .
C145 C 0.1625(13) 0.4327(10) 0.4776(9) 0.070 Uani 0.40 1 d PU . .
C146 C 0.2544(12) 0.3689(10) 0.3181(7) 0.068 Uani 0.40 1 d PU . .
C147 C 0.2123(18) 0.1681(15) 0.3214(10) 0.103 Uani 0.40 1 d PU . .
C148 C 0.2783(16) 0.2136(15) 0.3086(8) 0.093 Uani 0.40 1 d PU . .
C149 C 0.1522(12) 0.1143(10) 0.4421(9) 0.082 Uani 0.40 1 d PU . .
C150 C 0.0850(14) 0.1764(18) 0.4697(12) 0.111 Uani 0.40 1 d PU . .
C151 C 0.1767(12) 0.4059(10) 0.5233(9) 0.081 Uani 0.40 1 d PU . .
C152 C 0.2652(14) 0.2427(13) 0.5759(7) 0.086 Uani 0.40 1 d PU . .
C153 C 0.1190(14) 0.4024(12) 0.4924(11) 0.085 Uani 0.40 1 d PU . .
C154 C 0.1786(13) 0.2320(14) 0.3114(7) 0.083 Uani 0.40 1 d PU . .
C155 C 0.1476(10) 0.3247(11) 0.3185(7) 0.071 Uani 0.40 1 d PU . .
C156 C 0.3618(16) 0.1575(15) 0.5117(12) 0.106 Uani 0.40 1 d PU . .
C157 C 0.4097(13) 0.3788(15) 0.4532(11) 0.091 Uani 0.40 1 d PU . .
C158 C 0.1149(13) 0.3552(12) 0.3480(9) 0.075 Uani 0.40 1 d PU . .
C159 C 0.0586(10) 0.2213(14) 0.4717(10) 0.081 Uani 0.40 1 d PU . .
C160 C 0.0992(11) 0.3010(12) 0.3401(9) 0.083 Uani 0.40 1 d PU . .
C161 C 0.1344(10) 0.2657(12) 0.3212(6) 0.073 Uani 0.40 1 d PU . .
C162 C 0.0823(13) 0.3467(15) 0.3713(13) 0.091 Uani 0.40 1 d PU . .
C163 C 0.3045(11) 0.3711(11) 0.5537(7) 0.077 Uani 0.40 1 d PU . .
C164 C 0.0800(14) 0.282(2) 0.3648(13) 0.121 Uani 0.40 1 d PU . .
C165 C 0.0980(11) 0.1494(12) 0.4343(9) 0.081 Uani 0.40 1 d PU . .
C166 C 0.1657(18) 0.3698(16) 0.5485(11) 0.109 Uani 0.40 1 d PU . .
C167 C 0.2754(12) 0.1658(11) 0.3288(9) 0.078 Uani 0.40 1 d PU . .
C168 C 0.4381(7) 0.2616(9) 0.4791(8) 0.062 Uani 0.40 1 d PU . .
C169 C 0.0470(7) 0.2561(11) 0.4185(10) 0.086 Uani 0.40 1 d PU . .
C170 C 0.2535(13) 0.3969(10) 0.5466(8) 0.066 Uani 0.40 1 d PU . .
C171 C 0.0589(8) 0.3169(11) 0.4853(7) 0.057 Uani 0.40 1 d PU . .
C172 C 0.0633(10) 0.3561(15) 0.4471(10) 0.081 Uani 0.40 1 d PU . .
C173 C 0.1416(11) 0.4269(10) 0.4546(9) 0.073 Uani 0.40 1 d PU . .
C174 C 0.1816(14) 0.2837(13) 0.5729(5) 0.081 Uani 0.40 1 d PU . .
C175 C 0.2664(13) 0.1101(9) 0.4979(8) 0.071 Uani 0.40 1 d PU . .
C176 C 0.3865(11) 0.2516(12) 0.3390(9) 0.092 Uani 0.40 1 d PU . .
C177 C 0.0999(9) 0.2577(9) 0.5384(7) 0.077 Uani 0.40 1 d PU . .
C178 C 0.0479(6) 0.2672(12) 0.4654(8) 0.068 Uani 0.40 1 d PU . .
C179 C 0.0661(9) 0.3315(16) 0.3978(9) 0.070 Uani 0.40 1 d PU . .
C180 C 0.1205(9) 0.1327(9) 0.4650(8) 0.061 Uani 0.40 1 d PU . .
C181 C 0.2076(14) 0.4439(10) 0.3946(11) 0.080 Uani 0.40 1 d PU . .
C182 C 0.0704(11) 0.2426(14) 0.3711(10) 0.093 Uani 0.40 1 d PU . .
C183 C 0.3646(12) 0.4204(10) 0.4426(9) 0.075 Uani 0.40 1 d PU . .
C184 C 0.3175(13) 0.1571(10) 0.3432(8) 0.063 Uani 0.40 1 d PU . .
C185 C 0.2668(16) 0.3105(14) 0.3006(8) 0.094 Uani 0.40 1 d PU . .
C186 C 0.2136(12) 0.0984(9) 0.4181(11) 0.084 Uani 0.40 1 d PU . .
C187 C 0.1750(16) 0.1729(15) 0.5450(10) 0.096 Uani 0.40 1 d PU . .
C188 C 0.3078(10) 0.4423(8) 0.4023(7) 0.063 Uani 0.40 1 d PU . .
C189 C 0.3872(14) 0.1701(13) 0.3826(12) 0.099 Uani 0.40 1 d PU . .
C190 C 0.3401(14) 0.1188(11) 0.4097(9) 0.077 Uani 0.40 1 d PU . .
C191 C 0.0900(9) 0.1791(11) 0.3911(9) 0.076 Uani 0.40 1 d PU . .
C192 C 0.1995(13) 0.4130(11) 0.3543(9) 0.083 Uani 0.40 1 d PU . .
C193 C 0.3314(14) 0.1401(14) 0.3736(13) 0.096 Uani 0.40 1 d PU . .
C194 C 0.2692(13) 0.0959(7) 0.4384(9) 0.072 Uani 0.40 1 d PU . .
C195 C 0.3108(11) 0.2150(10) 0.5651(6) 0.068 Uani 0.40 1 d PU . .
C196 C 0.3705(14) 0.3959(14) 0.4968(11) 0.085 Uani 0.40 1 d PU . .
C197 C 0.3873(16) 0.3082(17) 0.5340(10) 0.099 Uani 0.40 1 d PU . .
C198 C 0.2564(14) 0.4265(11) 0.5170(10) 0.085 Uani 0.40 1 d PU . .
C199 C 0.0775(10) 0.3761(12) 0.4127(10) 0.076 Uani 0.40 1 d PU . .
C200 C 0.4014(10) 0.1761(12) 0.4782(10) 0.073 Uani 0.40 1 d PU . .
C201 C 0.3770(14) 0.1422(14) 0.4660(13) 0.105 Uani 0.40 1 d PU . .
C202 C 0.0836(11) 0.3599(15) 0.4923(10) 0.083 Uani 0.40 1 d PU . .
C203 C 0.2223(13) 0.2066(13) 0.5688(8) 0.092 Uani 0.40 1 d PU . .
C204 C 0.1294(10) 0.1640(9) 0.3582(6) 0.056 Uani 0.40 1 d PU . .
C205 C 0.4036(13) 0.2154(14) 0.5159(10) 0.093 Uani 0.40 1 d PU . .
C206 C 0.4187(12) 0.1832(14) 0.4350(11) 0.092 Uani 0.40 1 d PU . .
C207 C 0.2064(14) 0.1380(12) 0.5292(11) 0.088 Uani 0.40 1 d PU . .
C208 C 0.4403(11) 0.2442(19) 0.4304(12) 0.100 Uani 0.40 1 d PU . .
C209 C 0.1988(11) 0.4515(9) 0.4532(11) 0.071 Uani 0.40 1 d PU . .
C210 C 0.0571(7) 0.2927(10) 0.3882(8) 0.055 Uani 0.40 1 d PU . .
C211 C 0.3756(10) 0.1939(11) 0.3432(7) 0.069 Uani 0.40 1 d PU . .
C212 C 0.3726(10) 0.3319(12) 0.3415(9) 0.078 Uani 0.40 1 d PU . .
C213 C 0.1827(12) 0.1160(9) 0.3892(9) 0.072 Uani 0.40 1 d PU . .
C214 C 0.4422(8) 0.3028(11) 0.4519(9) 0.072 Uani 0.40 1 d PU . .
C215 C 0.2936(15) 0.4370(10) 0.4891(10) 0.079 Uani 0.40 1 d PU . .
C216 C 0.3054(14) 0.1013(11) 0.4655(13) 0.098 Uani 0.40 1 d PU . .
C217 C 0.0912(12) 0.3888(12) 0.4499(10) 0.077 Uani 0.40 1 d PU . .
C218 C 0.2474(12) 0.4049(11) 0.3396(9) 0.071 Uani 0.40 1 d PU . .
C219 C 0.2929(15) 0.1515(13) 0.5345(11) 0.107 Uani 0.40 1 d PU . .
C220 C 0.2565(10) 0.4528(7) 0.4702(8) 0.059 Uani 0.40 1 d PU . .
C221 C 0.1694(12) 0.1400(12) 0.3548(9) 0.079 Uani 0.40 1 d PU . .
C222 C 0.1524(14) 0.4178(13) 0.3778(12) 0.095 Uani 0.40 1 d PU . .
C223 C 0.4347(7) 0.2705(17) 0.3873(7) 0.076 Uani 0.40 1 d PU . .
C224 C 0.3940(15) 0.3591(16) 0.5073(10) 0.084 Uani 0.40 1 d PU . .
C225 C 0.1525(13) 0.2336(15) 0.5606(9) 0.096 Uani 0.40 1 d PU . .
C226 C 0.2475(14) 0.4545(9) 0.4189(10) 0.085 Uani 0.40 1 d PU . .
C227 C 0.1496(15) 0.3796(17) 0.3416(10) 0.102 Uani 0.40 1 d PU . .
C228 C 0.2148(16) 0.0960(12) 0.4554(14) 0.099 Uani 0.40 1 d PU . .
C229 C 0.2117(16) 0.4410(12) 0.4899(12) 0.089 Uani 0.40 1 d PU . .
C230 C 0.2103(10) 0.3884(10) 0.5478(7) 0.056 Uani 0.40 1 d PU . .
C231 C 0.2170(13) 0.3375(14) 0.3060(8) 0.092 Uani 0.40 1 d PU . .
C232 C 0.3624(12) 0.4130(11) 0.3979(10) 0.086 Uani 0.40 1 d PU . .
C233 C 0.1167(12) 0.4128(11) 0.4189(10) 0.080 Uani 0.40 1 d PU . .
C234 C 0.2909(14) 0.1217(12) 0.3679(11) 0.089 Uani 0.40 1 d PU . .
C235 C 0.3154(14) 0.2944(14) 0.5710(7) 0.096 Uani 0.40 1 d PU . .
C236 C 0.2354(11) 0.2039(12) 0.3089(6) 0.066 Uani 0.40 1 d PU . .
C237 C 0.4260(10) 0.2223(15) 0.3977(11) 0.082 Uani 0.40 1 d PU . .
C238 C 0.1142(12) 0.3206(12) 0.5427(10) 0.077 Uani 0.40 1 d PU . .
C239 C 0.3086(14) 0.4500(11) 0.4364(12) 0.097 Uani 0.40 1 d PU . .
C240 C 0.2681(15) 0.1059(9) 0.3967(10) 0.082 Uani 0.40 1 d PU . .
C241 C 0.3455(13) 0.1934(13) 0.5473(9) 0.088 Uani 0.40 1 d PU . .
C242 C 0.4016(12) 0.2287(15) 0.3607(11) 0.089 Uani 0.40 1 d PU . .
C243 C 0.1300(16) 0.1386(14) 0.3892(13) 0.109 Uani 0.40 1 d PU . .
C244 C 0.1166(13) 0.3848(12) 0.3797(9) 0.080 Uani 0.40 1 d PU . .
C245 C 0.2337(14) 0.2572(13) 0.2983(6) 0.095 Uani 0.40 1 d PU . .
C246 C 0.285(3) 0.419(2) 0.3583(18) 0.153 Uani 0.40 1 d PU . .
C247 C 0.2151(17) 0.3192(14) 0.5762(8) 0.095 Uani 0.40 1 d PU . .
C248 C 0.221(2) 0.1094(15) 0.4954(15) 0.106 Uani 0.40 1 d PU . .
C249 C 0.3519(15) 0.284(2) 0.5588(8) 0.095 Uani 0.40 1 d PU . .
C250 C 0.4165(13) 0.3484(19) 0.4858(14) 0.100 Uani 0.40 1 d PU . .
C301 C 0.6329(11) 0.2215(13) 0.5314(7) 0.068 Uani 0.40 1 d PU . .
C302 C 0.5763(9) 0.2897(12) 0.7504(8) 0.089 Uani 0.40 1 d PU . .
C303 C 0.7431(14) 0.0954(10) 0.6799(11) 0.086 Uani 0.40 1 d PU . .
C304 C 0.6304(11) 0.3570(12) 0.5447(7) 0.077 Uani 0.40 1 d PU . .
C305 C 0.8461(12) 0.3683(12) 0.7415(9) 0.082 Uani 0.40 1 d PU . .
C306 C 0.6172(15) 0.4266(12) 0.6664(11) 0.084 Uani 0.40 1 d PU . .
C307 C 0.5527(10) 0.3435(10) 0.6025(9) 0.062 Uani 0.40 1 d PU . .
C308 C 0.7822(16) 0.1475(15) 0.5597(13) 0.105 Uani 0.40 1 d PU . .
C309 C 0.7667(13) 0.2626(14) 0.5163(8) 0.079 Uani 0.40 1 d PU . .
C310 C 0.5912(11) 0.3362(13) 0.7514(9) 0.081 Uani 0.40 1 d PU . .
C311 C 0.5749(8) 0.2295(10) 0.7414(8) 0.060 Uani 0.40 1 d PU . .
C312 C 0.7110(9) 0.3005(9) 0.5122(5) 0.064 Uani 0.40 1 d PU . .
C313 C 0.6799(12) 0.3835(12) 0.7672(9) 0.080 Uani 0.40 1 d PU . .
C314 C 0.5297(12) 0.2346(16) 0.6758(12) 0.090 Uani 0.40 1 d PU . .
C315 C 0.8998(9) 0.2084(12) 0.7025(9) 0.072 Uani 0.40 1 d PU . .
C316 C 0.5474(10) 0.2257(13) 0.5932(11) 0.078 Uani 0.40 1 d PU . .
C317 C 0.6935(16) 0.4259(13) 0.5782(12) 0.100 Uani 0.40 1 d PU . .
C318 C 0.8068(16) 0.1966(13) 0.7682(9) 0.079 Uani 0.40 1 d PU . .
C319 C 0.9171(7) 0.2943(12) 0.6191(7) 0.066 Uani 0.40 1 d PU . .
C320 C 0.8893(14) 0.3540(15) 0.6030(13) 0.109 Uani 0.40 1 d PU . .
C321 C 0.5806(13) 0.3734(15) 0.5870(10) 0.095 Uani 0.40 1 d PU . .
C322 C 0.5539(11) 0.1916(12) 0.7001(10) 0.071 Uani 0.40 1 d PU . .
C323 C 0.5943(12) 0.1863(11) 0.7388(9) 0.067 Uani 0.40 1 d PU . .
C324 C 0.6940(8) 0.2871(8) 0.7954(4) 0.052 Uani 0.40 1 d PU . .
C325 C 0.8141(11) 0.2956(11) 0.5298(6) 0.077 Uani 0.40 1 d PU . .
C326 C 0.7206(9) 0.3457(11) 0.5244(7) 0.058 Uani 0.40 1 d PU . .
C327 C 0.8459(10) 0.2597(13) 0.7697(7) 0.078 Uani 0.40 1 d PU . .
C328 C 0.6817(13) 0.1153(9) 0.5991(9) 0.071 Uani 0.40 1 d PU . .
C329 C 0.9026(8) 0.2132(12) 0.6055(8) 0.064 Uani 0.40 1 d PU . .
C330 C 0.6271(13) 0.1331(11) 0.5964(10) 0.071 Uani 0.40 1 d PU . .
C331 C 0.8618(12) 0.1655(12) 0.7144(10) 0.083 Uani 0.40 1 d PU . .
C332 C 0.5361(8) 0.3310(11) 0.6887(8) 0.060 Uani 0.40 1 d PU . .
C333 C 0.8056(12) 0.2345(11) 0.7820(6) 0.064 Uani 0.40 1 d PU . .
C334 C 0.8021(12) 0.3420(15) 0.7709(8) 0.090 Uani 0.40 1 d PU . .
C335 C 0.5374(8) 0.2192(13) 0.6299(11) 0.064 Uani 0.40 1 d PU . .
C336 C 0.5546(10) 0.1789(12) 0.6193(9) 0.074 Uani 0.40 1 d PU . .
C337 C 0.5459(9) 0.3600(13) 0.6486(8) 0.078 Uani 0.40 1 d PU . .
C338 C 0.5477(10) 0.2634(17) 0.5771(8) 0.098 Uani 0.40 1 d PU . .
C339 C 0.9137(8) 0.2173(11) 0.6678(12) 0.072 Uani 0.40 1 d PU . .
C340 C 0.8557(14) 0.3093(16) 0.7568(10) 0.101 Uani 0.40 1 d PU . .
C341 C 0.5869(10) 0.4074(10) 0.6371(10) 0.079 Uani 0.40 1 d PU . .
C342 C 0.6551(11) 0.3215(12) 0.5258(7) 0.076 Uani 0.40 1 d PU . .
C343 C 0.8825(10) 0.2469(11) 0.5667(10) 0.087 Uani 0.40 1 d PU . .
C344 C 0.8417(13) 0.1612(12) 0.5842(11) 0.080 Uani 0.40 1 d PU . .
C345 C 0.7610(14) 0.2116(10) 0.7836(5) 0.062 Uani 0.40 1 d PU . .
C346 C 0.7127(13) 0.3870(13) 0.5429(9) 0.086 Uani 0.40 1 d PU . .
C347 C 0.6717(15) 0.1984(12) 0.7776(8) 0.077 Uani 0.40 1 d PU . .
C348 C 0.8836(12) 0.1711(13) 0.6755(12) 0.088 Uani 0.40 1 d PU . .
C349 C 0.7273(13) 0.2265(11) 0.5167(6) 0.077 Uani 0.40 1 d PU . .
C350 C 0.5274(8) 0.3019(12) 0.6701(10) 0.074 Uani 0.40 1 d PU . .
C351 C 0.7948(15) 0.3890(14) 0.7534(12) 0.101 Uani 0.40 1 d PU . .
C352 C 0.6930(16) 0.1575(14) 0.7630(9) 0.084 Uani 0.40 1 d PU . .
C353 C 0.6144(12) 0.1214(10) 0.6781(8) 0.062 Uani 0.40 1 d PU . .
C354 C 0.8399(12) 0.4171(11) 0.6299(9) 0.080 Uani 0.40 1 d PU . .
C355 C 0.5841(12) 0.1546(10) 0.6093(9) 0.065 Uani 0.40 1 d PU . .
C356 C 0.7688(13) 0.3867(10) 0.5475(7) 0.062 Uani 0.40 1 d PU . .
C357 C 0.6633(14) 0.4513(9) 0.6510(11) 0.083 Uani 0.40 1 d PU . .
C358 C 0.9008(9) 0.2932(13) 0.7195(7) 0.069 Uani 0.40 1 d PU . .
C359 C 0.6617(13) 0.2541(12) 0.7894(6) 0.076 Uani 0.40 1 d PU . .
C360 C 0.6234(14) 0.2022(13) 0.7608(8) 0.076 Uani 0.40 1 d PU . .
C361 C 0.5341(8) 0.2886(12) 0.7004(8) 0.074 Uani 0.40 1 d PU . .
C362 C 0.8119(13) 0.4084(11) 0.7235(10) 0.087 Uani 0.40 1 d PU . .
C363 C 0.5859(10) 0.2071(12) 0.5645(8) 0.073 Uani 0.40 1 d PU . .
C364 C 0.5652(13) 0.3502(15) 0.7236(12) 0.107 Uani 0.40 1 d PU . .
C365 C 0.6633(19) 0.1076(10) 0.6776(10) 0.094 Uani 0.40 1 d PU . .
C366 C 0.6264(14) 0.3000(16) 0.7773(9) 0.102 Uani 0.40 1 d PU . .
C367 C 0.8892(10) 0.2520(15) 0.7339(10) 0.094 Uani 0.40 1 d PU . .
C368 C 0.6400(12) 0.269(2) 0.5257(6) 0.100 Uani 0.40 1 d PU . .
C369 C 0.6014(12) 0.3135(12) 0.5442(9) 0.087 Uani 0.40 1 d PU . .
C370 C 0.9115(9) 0.3335(13) 0.6294(11) 0.072 Uani 0.40 1 d PU . .
C371 C 0.6376(12) 0.4295(10) 0.6990(9) 0.076 Uani 0.40 1 d PU . .
C372 C 0.8493(9) 0.2845(12) 0.5418(7) 0.059 Uani 0.40 1 d PU . .
C373 C 0.5846(12) 0.3996(13) 0.6883(10) 0.091 Uani 0.40 1 d PU . .
C374 C 0.8000(19) 0.1783(15) 0.5493(11) 0.101 Uani 0.40 1 d PU . .
C375 C 0.5435(13) 0.1929(19) 0.6609(15) 0.098 Uani 0.40 1 d PU . .
C376 C 0.8884(12) 0.3504(14) 0.7144(10) 0.092 Uani 0.40 1 d PU . .
C377 C 0.8096(11) 0.2908(11) 0.7802(6) 0.076 Uani 0.40 1 d PU . .
C378 C 0.7548(13) 0.2902(11) 0.5150(7) 0.064 Uani 0.40 1 d PU . .
C379 C 0.6304(14) 0.1146(10) 0.6357(13) 0.094 Uani 0.40 1 d PU . .
C380 C 0.9145(7) 0.2536(10) 0.6030(8) 0.059 Uani 0.40 1 d PU . .
C381 C 0.6264(15) 0.3995(13) 0.5782(10) 0.093 Uani 0.40 1 d PU . .
C382 C 0.7631(15) 0.3429(17) 0.5270(9) 0.097 Uani 0.40 1 d PU . .
C383 C 0.6581(11) 0.1447(9) 0.5654(8) 0.065 Uani 0.40 1 d PU . .
C384 C 0.7266(11) 0.0992(8) 0.6190(9) 0.062 Uani 0.40 1 d PU . .
C385 C 0.8258(10) 0.1599(10) 0.7374(8) 0.067 Uani 0.40 1 d PU . .
C386 C 0.8161(11) 0.1171(8) 0.6427(9) 0.057 Uani 0.40 1 d PU . .
C387 C 0.7376(15) 0.3852(14) 0.7688(9) 0.099 Uani 0.40 1 d PU . .
C388 C 0.7110(11) 0.2328(11) 0.7919(5) 0.056 Uani 0.40 1 d PU . .
C389 C 0.8421(12) 0.1300(11) 0.6713(11) 0.074 Uani 0.40 1 d PU . .
C390 C 0.7070(15) 0.1106(10) 0.7067(11) 0.078 Uani 0.40 1 d PU . .
C391 C 0.9181(8) 0.2377(13) 0.6333(10) 0.068 Uani 0.40 1 d PU . .
C392 C 0.8762(12) 0.1653(13) 0.6146(12) 0.082 Uani 0.40 1 d PU . .
C393 C 0.6902(17) 0.4496(12) 0.6956(11) 0.097 Uani 0.40 1 d PU . .
C394 C 0.7714(12) 0.1102(9) 0.5969(9) 0.080 Uani 0.40 1 d PU . .
C395 C 0.9029(9) 0.3583(12) 0.6652(11) 0.087 Uani 0.40 1 d PU . .
C396 C 0.8086(14) 0.4074(11) 0.5824(11) 0.095 Uani 0.40 1 d PU . .
C397 C 0.7151(13) 0.4537(9) 0.6739(9) 0.071 Uani 0.40 1 d PU . .
C398 C 0.7976(12) 0.4393(9) 0.6191(9) 0.075 Uani 0.40 1 d PU . .
C399 C 0.6954(14) 0.4481(10) 0.6240(12) 0.084 Uani 0.40 1 d PU . .
C400 C 0.7176(11) 0.1198(10) 0.5763(8) 0.077 Uani 0.40 1 d PU . .
C401 C 0.8551(14) 0.2096(13) 0.7521(10) 0.094 Uani 0.40 1 d PU . .
C402 C 0.7081(16) 0.2028(15) 0.5237(9) 0.087 Uani 0.40 1 d PU . .
C403 C 0.6230(11) 0.3863(12) 0.7414(9) 0.091 Uani 0.40 1 d PU . .
C404 C 0.8597(11) 0.3999(11) 0.6935(10) 0.086 Uani 0.40 1 d PU . .
C405 C 0.8218(13) 0.1273(11) 0.7040(10) 0.080 Uani 0.40 1 d PU . .
C406 C 0.7444(11) 0.2990(9) 0.7936(5) 0.075 Uani 0.40 1 d PU . .
C407 C 0.5806(15) 0.1479(15) 0.6696(12) 0.093 Uani 0.40 1 d PU . .
C408 C 0.7486(12) 0.1758(10) 0.5348(6) 0.065 Uani 0.40 1 d PU . .
C409 C 0.7466(12) 0.4067(11) 0.5589(9) 0.076 Uani 0.40 1 d PU . .
C410 C 0.5841(16) 0.1609(17) 0.7098(13) 0.098 Uani 0.40 1 d PU . .
C411 C 0.6041(8) 0.2573(9) 0.7686(5) 0.053 Uani 0.40 1 d PU . .
C412 C 0.5420(8) 0.2377(13) 0.7061(9) 0.065 Uani 0.40 1 d PU . .
C413 C 0.7497(14) 0.4430(10) 0.7026(11) 0.085 Uani 0.40 1 d PU . .
C414 C 0.7968(13) 0.4433(9) 0.6726(11) 0.092 Uani 0.40 1 d PU . .
C415 C 0.6445(15) 0.4271(13) 0.6025(12) 0.100 Uani 0.40 1 d PU . .
C416 C 0.6995(15) 0.4085(11) 0.7508(9) 0.089 Uani 0.40 1 d PU . .
C417 C 0.779(2) 0.155(2) 0.7520(17) 0.146 Uani 0.40 1 d PU . .
C418 C 0.8668(19) 0.2115(19) 0.5660(14) 0.116 Uani 0.40 1 d PU . .
C419 C 0.7127(11) 0.0953(8) 0.6528(10) 0.069 Uani 0.40 1 d PU . .
C420 C 0.8494(15) 0.1376(14) 0.6391(12) 0.086 Uani 0.40 1 d PU . .
C421 C 0.7443(12) 0.4258(11) 0.7320(9) 0.076 Uani 0.40 1 d PU . .
C422 C 0.6238(17) 0.1426(11) 0.7239(12) 0.085 Uani 0.40 1 d PU . .
C423 C 0.8331(13) 0.1283(12) 0.6129(10) 0.078 Uani 0.40 1 d PU . .
C424 C 0.7656(13) 0.1001(9) 0.6394(10) 0.070 Uani 0.40 1 d PU . .
C425 C 0.8410(14) 0.2453(17) 0.5437(10) 0.097 Uani 0.40 1 d PU . .
C426 C 0.5481(10) 0.2966(14) 0.5943(8) 0.081 Uani 0.40 1 d PU . .
C427 C 0.6668(14) 0.1876(14) 0.5344(8) 0.082 Uani 0.40 1 d PU . .
C428 C 0.7100(11) 0.3349(10) 0.7871(6) 0.068 Uani 0.40 1 d PU . .
C429 C 0.7258(13) 0.4386(10) 0.5957(11) 0.079 Uani 0.40 1 d PU . .
C430 C 0.6104(12) 0.1658(11) 0.5735(9) 0.068 Uani 0.40 1 d PU . .
C431 C 0.8176(19) 0.3752(16) 0.5509(11) 0.110 Uani 0.40 1 d PU . .
C432 C 0.9127(8) 0.2527(11) 0.6986(9) 0.070 Uani 0.40 1 d PU . .
C433 C 0.8942(10) 0.1861(12) 0.6424(9) 0.072 Uani 0.40 1 d PU . .
C434 C 0.5995(9) 0.2601(11) 0.5408(7) 0.075 Uani 0.40 1 d PU . .
C435 C 0.5945(14) 0.1325(15) 0.6460(14) 0.097 Uani 0.40 1 d PU . .
C436 C 0.6454(12) 0.1644(12) 0.7504(7) 0.062 Uani 0.40 1 d PU . .
C437 C 0.9232(8) 0.2938(13) 0.6574(13) 0.108 Uani 0.40 1 d PU . .
C438 C 0.7495(11) 0.4533(10) 0.6382(11) 0.083 Uani 0.40 1 d PU . .
C439 C 0.8611(13) 0.3254(14) 0.5620(10) 0.095 Uani 0.40 1 d PU . .
C440 C 0.8663(10) 0.4074(10) 0.6566(10) 0.079 Uani 0.40 1 d PU . .
C441 C 0.7223(12) 0.1918(10) 0.7819(6) 0.055 Uani 0.40 1 d PU . .
C442 C 0.5340(13) 0.321(2) 0.6178(14) 0.108 Uani 0.40 1 d PU . .
C443 C 0.6718(13) 0.1325(10) 0.7319(9) 0.069 Uani 0.40 1 d PU . .
C444 C 0.625(2) 0.180(2) 0.5497(13) 0.115 Uani 0.40 1 d PU . .
C445 C 0.7855(13) 0.1208(9) 0.7180(10) 0.074 Uani 0.40 1 d PU . .
C446 C 0.8617(18) 0.3540(15) 0.5719(14) 0.108 Uani 0.40 1 d PU . .
C447 C 0.733(2) 0.1197(14) 0.7289(14) 0.113 Uani 0.40 1 d PU . .
C448 C 0.5270(11) 0.270(5) 0.627(3) 0.223 Uani 0.40 1 d PU . .
C449 C 0.8381(15) 0.1854(17) 0.5607(11) 0.090 Uani 0.40 1 d PU . .
C450 C 0.9068(9) 0.3254(12) 0.6957(11) 0.074 Uani 0.40 1 d PU . .
N501 N 0.6661(8) 0.1422(7) 0.3115(6) 0.181(6) Uani 0.50 1 d PDU A 1
C501 C 0.7136(8) 0.0803(10) 0.3269(8) 0.172(7) Uani 0.50 1 d PDU A 1
H50A H 0.7254 0.0547 0.2944 0.206 Uiso 0.50 1 calc PR A 1
H50B H 0.7616 0.0965 0.3419 0.206 Uiso 0.50 1 calc PR A 1
C502 C 0.5923(10) 0.1145(10) 0.2885(6) 0.181(8) Uani 0.50 1 d PDU A 1
H50C H 0.5574 0.1522 0.2813 0.217 Uiso 0.50 1 calc PR A 1
H50D H 0.6023 0.0909 0.2547 0.217 Uiso 0.50 1 calc PR A 1
C503 C 0.6344(13) 0.1738(7) 0.3626(8) 0.192(7) Uani 0.50 1 d PDU A 1
H50E H 0.6705 0.2079 0.3756 0.231 Uiso 0.50 1 calc PR A 1
H50F H 0.5874 0.1977 0.3537 0.231 Uiso 0.50 1 calc PR A 1
C504 C 0.6793(8) 0.0344(8) 0.3649(9) 0.173(7) Uani 0.50 1 d PDU A 1
H50G H 0.7098 0.0323 0.3976 0.207 Uiso 0.50 1 calc PR A 1
H50H H 0.6761 -0.0115 0.3497 0.207 Uiso 0.50 1 calc PR A 1
C505 C 0.5585(9) 0.0679(11) 0.3262(7) 0.159(7) Uani 0.50 1 d PDU A 1
H50I H 0.5542 0.0230 0.3093 0.190 Uiso 0.50 1 calc PR A 1
H50J H 0.5072 0.0837 0.3344 0.190 Uiso 0.50 1 calc PR A 1
C506 C 0.6190(13) 0.1264(10) 0.4054(6) 0.166(7) Uani 0.50 1 d PDU A 1
H50K H 0.5758 0.1416 0.4268 0.199 Uiso 0.50 1 calc PR A 1
H50L H 0.6632 0.1215 0.4288 0.199 Uiso 0.50 1 calc PR A 1
N502 N 0.6016(5) 0.0607(6) 0.3775(5) 0.138(4) Uani 0.50 1 d PDU A 1
C507 C 0.5633(10) 0.0304(11) 0.4154(7) 0.190(7) Uani 0.50 1 d PDU A 1
H50M H 0.5937 0.0287 0.4477 0.284 Uiso 0.50 1 calc PR A 1
H50N H 0.5507 -0.0155 0.4043 0.284 Uiso 0.50 1 calc PR A 1
H50O H 0.5173 0.0557 0.4224 0.284 Uiso 0.50 1 calc PR A 1
N601 N 0.6573(7) 0.0137(5) 0.3940(5) 0.134(4) Uani 0.50 1 d PDU B 2
C601 C 0.5810(9) 0.0055(7) 0.3661(8) 0.189(7) Uani 0.50 1 d PDU B 2
H60A H 0.5837 -0.0343 0.3425 0.227 Uiso 0.50 1 calc PR B 2
H60B H 0.5426 -0.0041 0.3933 0.227 Uiso 0.50 1 calc PR B 2
C602 C 0.7150(7) 0.0283(8) 0.3501(7) 0.147(5) Uani 0.50 1 d PDU B 2
H60C H 0.7643 0.0386 0.3661 0.177 Uiso 0.50 1 calc PR B 2
H60D H 0.7208 -0.0120 0.3272 0.177 Uiso 0.50 1 calc PR B 2
C603 C 0.6586(10) 0.0832(7) 0.4214(5) 0.132(5) Uani 0.50 1 d PDU B 2
H60E H 0.6391 0.0778 0.4579 0.158 Uiso 0.50 1 calc PR B 2
H60F H 0.7113 0.0982 0.4243 0.158 Uiso 0.50 1 calc PR B 2
C604 C 0.5562(7) 0.0632(8) 0.3350(7) 0.165(7) Uani 0.50 1 d PDU B 2
H60G H 0.5089 0.0814 0.3496 0.197 Uiso 0.50 1 calc PR B 2
H60H H 0.5472 0.0495 0.2978 0.197 Uiso 0.50 1 calc PR B 2
C605 C 0.6898(8) 0.0854(9) 0.3184(7) 0.148(7) Uani 0.50 1 d PDU B 2
H60I H 0.6834 0.0703 0.2813 0.177 Uiso 0.50 1 calc PR B 2
H60J H 0.7292 0.1205 0.3188 0.177 Uiso 0.50 1 calc PR B 2
C606 C 0.6158(10) 0.1361(7) 0.3952(5) 0.113(5) Uani 0.50 1 d PDU B 2
H60K H 0.6394 0.1807 0.4006 0.136 Uiso 0.50 1 calc PR B 2
H60L H 0.5638 0.1376 0.4088 0.136 Uiso 0.50 1 calc PR B 2
N602 N 0.6170(5) 0.1164(5) 0.3372(4) 0.109(3) Uani 0.50 1 d PDU B 2
C607 C 0.6029(11) 0.1761(9) 0.3161(8) 0.203(8) Uani 0.50 1 d PDU B 2
H60M H 0.5562 0.1940 0.3308 0.305 Uiso 0.50 1 calc PR B 2
H60N H 0.5978 0.1713 0.2776 0.305 Uiso 0.50 1 calc PR B 2
H60O H 0.6441 0.2070 0.3241 0.305 Uiso 0.50 1 calc PR B 2
N701 N 0.6509(5) 0.3826(5) 0.3336(4) 0.206(4) Uani 1 1 d DU . .
C701 C 0.6336(9) 0.3888(6) 0.3932(5) 0.207(5) Uani 1 1 d DU . .
H70A H 0.5928 0.3569 0.4020 0.249 Uiso 1 1 calc R . .
H70B H 0.6785 0.3747 0.4133 0.249 Uiso 1 1 calc R . .
C702 C 0.5791(7) 0.4039(7) 0.3041(5) 0.226(6) Uani 1 1 d DU . .
H70C H 0.5890 0.4059 0.2656 0.272 Uiso 1 1 calc R . .
H70D H 0.5391 0.3703 0.3104 0.272 Uiso 1 1 calc R . .
C703 C 0.7012(7) 0.4423(7) 0.3174(6) 0.224(6) Uani 1 1 d DU . .
H70E H 0.7541 0.4288 0.3222 0.268 Uiso 1 1 calc R . .
H70F H 0.6935 0.4512 0.2792 0.268 Uiso 1 1 calc R . .
C704 C 0.6117(10) 0.4558(7) 0.4113(4) 0.246(6) Uani 1 1 d DU . .
H70G H 0.6490 0.4734 0.4367 0.295 Uiso 1 1 calc R . .
H70H H 0.5624 0.4538 0.4291 0.295 Uiso 1 1 calc R . .
C705 C 0.5551(8) 0.4699(7) 0.3231(7) 0.276(8) Uani 1 1 d DU . .
H70I H 0.5049 0.4654 0.3392 0.332 Uiso 1 1 calc R . .
H70J H 0.5505 0.5007 0.2924 0.332 Uiso 1 1 calc R . .
C706 C 0.6887(6) 0.5049(6) 0.3463(6) 0.202(5) Uani 1 1 d DU . .
H70K H 0.6977 0.5445 0.3233 0.242 Uiso 1 1 calc R . .
H70L H 0.7222 0.5078 0.3775 0.242 Uiso 1 1 calc R . .
N702 N 0.6075(6) 0.5014(5) 0.3632(4) 0.205(4) Uani 1 1 d DU . .
C707 C 0.5951(10) 0.5664(7) 0.3711(7) 0.289(7) Uani 1 1 d DU . .
H70M H 0.6322 0.5842 0.3959 0.433 Uiso 1 1 calc R . .
H70N H 0.5448 0.5726 0.3857 0.433 Uiso 1 1 calc R . .
H70O H 0.5990 0.5905 0.3374 0.433 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0851(11) 0.0759(14) 0.0744(12) -0.0059(10) 0.0183(9) -0.0007(9)
S2 0.0982(12) 0.0984(17) 0.0630(12) -0.0028(11) -0.0029(9) 0.0039(11)
S3 0.0893(11) 0.0767(14) 0.0707(12) 0.0008(11) 0.0176(9) -0.0014(9)
S4 0.1064(13) 0.0942(16) 0.0579(11) 0.0106(11) -0.0080(9) 0.0018(12)
S5 0.1273(17) 0.0681(15) 0.1058(19) 0.0209(13) 0.0378(13) -0.0041(12)
S6 0.164(2) 0.0907(19) 0.105(2) -0.0321(16) 0.0401(17) -0.0002(16)
S7 0.1157(15) 0.0816(16) 0.0849(16) -0.0028(12) 0.0167(11) 0.0090(12)
S8 0.152(2) 0.0919(19) 0.0942(18) 0.0248(15) 0.0317(15) 0.0067(15)
C1 0.063(3) 0.098(7) 0.068(5) 0.002(4) -0.011(3) 0.011(4)
C2 0.061(3) 0.067(5) 0.057(4) 0.011(3) 0.012(3) 0.009(3)
C3 0.079(4) 0.060(4) 0.063(4) -0.003(4) 0.023(3) -0.011(3)
C4 0.105(5) 0.046(4) 0.121(7) -0.005(5) -0.011(5) -0.020(4)
C5 0.070(4) 0.051(4) 0.097(6) 0.001(4) -0.008(3) 0.012(3)
C6 0.070(4) 0.091(5) 0.044(4) 0.011(4) 0.008(3) 0.005(3)
C7 0.079(5) 0.101(7) 0.109(7) -0.002(6) 0.034(4) -0.009(4)
C8 0.080(4) 0.076(5) 0.089(5) -0.016(4) 0.025(4) -0.001(3)
C9 0.098(5) 0.061(5) 0.111(7) 0.003(5) -0.029(4) 0.000(4)
C10 0.145(7) 0.061(6) 0.211(12) 0.027(6) -0.092(8) -0.022(5)
C101 0.105 0.071 0.093 0.026 -0.024 0.026
C102 0.114 0.112 0.104 0.014 0.032 -0.007
C103 0.099 0.125 0.098 0.004 -0.052 0.036
C104 0.074 0.068 0.069 -0.016 0.008 0.017
C105 0.077 0.065 0.032 -0.004 -0.017 -0.006
C106 0.089 0.090 0.076 0.018 0.012 -0.019
C107 0.051 0.083 0.067 0.000 0.007 0.018
C108 0.058 0.070 0.060 -0.005 0.010 0.017
C109 0.095 0.106 0.101 -0.024 -0.046 -0.026
C110 0.071 0.087 0.062 0.003 0.016 -0.002
C111 0.071 0.037 0.098 -0.031 0.010 -0.004
C112 0.068 0.056 0.075 -0.031 -0.022 -0.005
C113 0.103 0.069 0.085 -0.002 0.007 0.015
C114 0.085 0.103 0.049 -0.006 0.014 0.019
C115 0.081 0.077 0.087 -0.003 -0.011 -0.012
C116 0.067 0.079 0.098 -0.022 -0.013 -0.044
C117 0.083 0.103 0.073 -0.002 0.040 -0.007
C118 0.078 0.069 0.065 0.005 0.016 -0.012
C119 0.115 0.123 0.079 -0.027 -0.028 -0.005
C120 0.126 0.108 0.068 -0.010 -0.008 0.009
C121 0.071 0.062 0.055 0.001 0.004 -0.008
C122 0.064 0.099 0.101 0.000 0.017 0.002
C123 0.065 0.087 0.084 0.003 0.018 0.001
C124 0.100 0.096 0.088 -0.014 0.037 0.017
C125 0.093 0.060 0.121 0.042 0.018 -0.028
C126 0.090 0.066 0.056 -0.012 -0.001 -0.011
C127 0.089 0.105 0.082 -0.011 0.000 0.010
C128 0.084 0.075 0.092 -0.006 -0.009 -0.017
C129 0.065 0.078 0.087 0.011 0.016 -0.018
C130 0.093 0.064 0.077 -0.026 -0.004 -0.015
C131 0.062 0.076 0.066 0.025 0.022 -0.009
C132 0.080 0.085 0.082 0.018 0.054 -0.017
C133 0.072 0.104 0.100 0.006 0.044 -0.029
C134 0.082 0.052 0.100 0.015 0.011 0.026
C135 0.103 0.104 0.101 0.006 -0.014 -0.009
C136 0.043 0.060 0.082 -0.004 -0.007 0.005
C137 0.111 0.079 0.097 0.040 0.003 0.020
C138 0.069 0.076 0.081 0.000 0.017 0.039
C139 0.098 0.076 0.067 0.033 0.028 -0.032
C140 0.063 0.085 0.105 0.005 -0.030 0.017
C141 0.082 0.087 0.074 0.019 0.002 -0.024
C142 0.063 0.054 0.074 -0.001 -0.022 0.030
C143 0.099 0.071 0.085 -0.013 -0.017 -0.006
C144 0.055 0.079 0.078 -0.023 0.021 -0.002
C145 0.071 0.055 0.084 -0.024 -0.014 0.020
C146 0.086 0.058 0.060 0.014 -0.011 -0.023
C147 0.113 0.099 0.098 -0.027 -0.019 -0.004
C148 0.111 0.103 0.065 -0.017 0.019 -0.014
C149 0.080 0.059 0.107 -0.001 0.020 -0.039
C150 0.085 0.120 0.128 -0.004 0.024 -0.039
C151 0.095 0.070 0.077 -0.010 0.004 0.020
C152 0.101 0.108 0.049 0.022 -0.002 0.011
C153 0.096 0.064 0.095 -0.020 0.013 0.025
C154 0.090 0.102 0.056 -0.010 -0.034 -0.009
C155 0.077 0.085 0.051 0.006 -0.015 0.030
C156 0.110 0.096 0.112 0.017 -0.032 0.040
C157 0.083 0.099 0.090 0.027 0.002 -0.057
C158 0.080 0.068 0.078 0.004 -0.007 0.001
C159 0.061 0.074 0.108 0.008 0.005 -0.012
C160 0.074 0.090 0.085 0.019 -0.040 0.014
C161 0.071 0.083 0.066 0.006 -0.032 0.001
C162 0.073 0.111 0.088 0.009 -0.030 0.010
C163 0.077 0.080 0.074 -0.003 -0.015 0.001
C164 0.101 0.132 0.130 0.015 -0.031 -0.004
C165 0.071 0.096 0.076 0.001 0.009 -0.043
C166 0.113 0.114 0.100 -0.049 0.035 0.023
C167 0.073 0.078 0.082 -0.013 0.009 0.005
C168 0.051 0.058 0.077 -0.003 -0.022 -0.001
C169 0.050 0.101 0.108 -0.001 -0.014 -0.006
C170 0.079 0.057 0.062 -0.007 0.010 -0.022
C171 0.041 0.065 0.064 0.005 0.007 0.014
C172 0.056 0.084 0.104 -0.007 -0.007 0.019
C173 0.082 0.066 0.072 0.003 -0.019 0.016
C174 0.081 0.115 0.047 0.008 0.022 -0.036
C175 0.065 0.056 0.093 0.024 0.005 0.004
C176 0.079 0.118 0.080 0.031 0.044 0.024
C177 0.067 0.093 0.071 -0.011 0.046 -0.004
C178 0.056 0.069 0.079 0.011 0.014 0.004
C179 0.057 0.084 0.069 -0.020 0.000 0.010
C180 0.053 0.054 0.076 0.017 0.004 0.005
C181 0.076 0.070 0.094 -0.001 0.011 0.005
C182 0.081 0.097 0.101 0.011 -0.035 -0.037
C183 0.072 0.066 0.086 -0.022 0.010 -0.022
C184 0.082 0.053 0.055 0.007 0.009 0.023
C185 0.119 0.102 0.060 0.013 -0.009 0.004
C186 0.095 0.063 0.094 -0.011 -0.014 0.013
C187 0.110 0.098 0.082 0.035 0.035 -0.011
C188 0.084 0.054 0.051 0.013 -0.026 -0.025
C189 0.102 0.083 0.112 -0.026 0.034 0.036
C190 0.100 0.069 0.063 0.009 0.007 0.008
C191 0.050 0.084 0.094 -0.032 -0.026 -0.033
C192 0.089 0.076 0.083 0.068 -0.005 0.007
C193 0.081 0.101 0.105 -0.021 0.005 0.050
C194 0.104 0.032 0.080 -0.011 -0.029 0.021
C195 0.063 0.090 0.051 0.009 -0.024 0.026
C196 0.090 0.072 0.094 -0.027 -0.019 -0.009
C197 0.102 0.108 0.088 0.005 -0.026 -0.033
C198 0.111 0.067 0.077 -0.037 -0.002 0.004
C199 0.068 0.072 0.086 -0.015 0.000 0.008
C200 0.059 0.065 0.095 -0.013 -0.021 0.017
C201 0.102 0.101 0.112 0.001 -0.028 0.046
C202 0.065 0.095 0.089 -0.010 0.018 0.019
C203 0.103 0.114 0.060 0.035 0.020 -0.015
C204 0.081 0.057 0.029 -0.017 -0.010 -0.019
C205 0.089 0.098 0.091 -0.007 -0.047 0.035
C206 0.081 0.089 0.105 -0.005 -0.003 0.044
C207 0.118 0.063 0.082 0.048 0.005 -0.014
C208 0.069 0.121 0.110 -0.010 0.004 0.013
C209 0.087 0.053 0.073 0.003 -0.011 0.004
C210 0.048 0.054 0.063 -0.006 -0.006 0.005
C211 0.057 0.097 0.053 -0.031 0.006 0.002
C212 0.079 0.079 0.077 -0.003 0.024 -0.043
C213 0.073 0.058 0.085 -0.017 -0.021 0.002
C214 0.059 0.086 0.072 0.026 0.004 -0.011
C215 0.085 0.051 0.101 -0.032 0.001 0.006
C216 0.102 0.091 0.101 -0.006 -0.013 0.013
C217 0.075 0.058 0.098 0.009 0.007 0.032
C218 0.080 0.067 0.066 0.037 0.008 -0.004
C219 0.134 0.094 0.094 0.059 -0.021 0.027
C220 0.071 0.033 0.073 -0.010 0.005 0.000
C221 0.074 0.083 0.078 -0.010 -0.018 -0.027
C222 0.090 0.077 0.117 0.026 0.008 0.025
C223 0.064 0.077 0.087 -0.019 0.023 0.008
C224 0.088 0.092 0.071 -0.003 -0.026 -0.023
C225 0.101 0.105 0.082 0.015 0.030 -0.015
C226 0.106 0.065 0.082 0.008 -0.015 -0.002
C227 0.098 0.113 0.096 0.031 -0.001 -0.007
C228 0.125 0.082 0.091 0.022 0.017 -0.023
C229 0.109 0.064 0.093 -0.047 0.011 0.012
C230 0.035 0.069 0.064 -0.035 -0.019 0.012
C231 0.099 0.104 0.074 0.026 -0.006 -0.008
C232 0.087 0.069 0.103 0.017 0.004 -0.050
C233 0.083 0.076 0.081 0.016 -0.002 0.029
C234 0.099 0.073 0.094 -0.046 0.023 0.011
C235 0.089 0.118 0.081 -0.009 -0.022 0.019
C236 0.071 0.083 0.045 -0.039 -0.021 -0.019
C237 0.061 0.097 0.089 0.005 0.020 0.016
C238 0.073 0.085 0.072 -0.009 0.011 0.007
C239 0.116 0.061 0.116 -0.021 -0.008 -0.039
C240 0.125 0.040 0.081 -0.010 0.017 0.023
C241 0.099 0.086 0.079 0.008 -0.033 0.029
C242 0.071 0.105 0.091 0.002 0.040 0.017
C243 0.113 0.087 0.127 -0.031 -0.024 -0.035
C244 0.093 0.073 0.074 -0.001 -0.018 0.004
C245 0.106 0.128 0.051 -0.002 -0.010 -0.009
C246 0.172 0.141 0.146 0.045 0.025 -0.012
C247 0.129 0.104 0.051 -0.018 0.009 0.008
C248 0.120 0.086 0.112 0.032 0.004 -0.016
C249 0.099 0.119 0.065 -0.011 -0.034 0.009
C250 0.083 0.111 0.107 -0.009 -0.022 -0.025
C301 0.083 0.056 0.065 -0.005 -0.025 0.009
C302 0.080 0.096 0.091 -0.005 0.042 0.015
C303 0.108 0.059 0.092 0.005 -0.002 0.031
C304 0.090 0.077 0.063 0.014 -0.039 0.018
C305 0.079 0.089 0.078 -0.015 -0.035 -0.032
C306 0.082 0.079 0.090 0.001 0.016 0.022
C307 0.053 0.051 0.082 0.026 -0.005 0.018
C308 0.113 0.099 0.105 -0.036 0.026 0.015
C309 0.098 0.098 0.040 -0.013 0.010 0.004
C310 0.076 0.093 0.073 -0.012 0.030 0.024
C311 0.049 0.067 0.066 0.015 0.041 0.001
C312 0.071 0.092 0.027 0.012 -0.021 -0.002
C313 0.088 0.080 0.074 -0.026 0.007 -0.017
C314 0.081 0.098 0.091 0.013 0.004 -0.014
C315 0.064 0.076 0.078 0.025 -0.035 0.000
C316 0.056 0.102 0.076 0.009 -0.019 -0.005
C317 0.110 0.091 0.098 0.033 -0.022 -0.003
C318 0.095 0.072 0.071 0.002 -0.029 0.008
C319 0.053 0.073 0.070 -0.036 0.020 -0.011
C320 0.091 0.133 0.103 0.006 0.001 -0.023
C321 0.079 0.113 0.094 0.032 -0.016 0.002
C322 0.063 0.073 0.078 0.027 0.033 -0.008
C323 0.075 0.059 0.067 -0.006 0.021 -0.025
C324 0.073 0.054 0.031 -0.004 0.012 -0.034
C325 0.074 0.098 0.059 0.015 0.009 -0.010
C326 0.057 0.068 0.050 0.019 0.015 0.009
C327 0.064 0.102 0.068 -0.015 -0.029 -0.001
C328 0.084 0.048 0.081 -0.020 0.008 -0.025
C329 0.052 0.070 0.070 -0.008 0.032 0.011
C330 0.072 0.060 0.080 0.007 -0.015 -0.024
C331 0.082 0.078 0.088 0.017 -0.001 0.019
C332 0.059 0.055 0.068 -0.022 0.002 0.022
C333 0.086 0.063 0.044 0.001 -0.031 -0.028
C334 0.107 0.094 0.069 -0.026 -0.033 -0.019
C335 0.047 0.060 0.086 -0.016 -0.010 -0.007
C336 0.076 0.060 0.086 -0.019 0.004 0.005
C337 0.060 0.089 0.086 0.003 0.006 0.044
C338 0.112 0.092 0.089 -0.014 -0.008 -0.024
C339 0.053 0.074 0.087 -0.008 0.001 0.010
C340 0.103 0.112 0.086 -0.013 -0.038 -0.016
C341 0.064 0.070 0.101 -0.004 -0.017 0.039
C342 0.088 0.077 0.064 0.026 -0.035 0.028
C343 0.051 0.105 0.104 0.003 0.045 -0.003
C344 0.094 0.064 0.082 0.003 0.038 0.035
C345 0.062 0.079 0.045 0.017 -0.003 -0.015
C346 0.101 0.076 0.080 0.019 -0.007 -0.002
C347 0.085 0.073 0.074 0.032 0.015 -0.018
C348 0.090 0.077 0.097 0.013 0.006 0.019
C349 0.101 0.090 0.040 -0.002 0.000 -0.017
C350 0.056 0.093 0.073 -0.033 0.003 0.012
C351 0.100 0.096 0.105 -0.019 -0.012 -0.025
C352 0.099 0.087 0.067 0.028 0.020 -0.006
C353 0.050 0.056 0.079 0.011 -0.013 -0.023
C354 0.080 0.059 0.101 0.025 -0.005 -0.037
C355 0.069 0.058 0.069 -0.007 0.001 -0.012
C356 0.079 0.044 0.063 0.019 0.024 0.013
C357 0.087 0.059 0.104 0.011 0.002 0.041
C358 0.071 0.075 0.061 0.007 -0.035 -0.004
C359 0.094 0.092 0.044 0.006 0.023 -0.008
C360 0.076 0.091 0.060 0.021 0.017 -0.003
C361 0.061 0.081 0.080 0.005 0.016 0.001
C362 0.102 0.076 0.084 -0.025 -0.006 -0.028
C363 0.061 0.091 0.068 -0.005 -0.026 -0.005
C364 0.091 0.120 0.111 -0.022 0.013 0.035
C365 0.116 0.059 0.108 0.025 -0.006 -0.023
C366 0.114 0.125 0.068 0.001 0.048 0.006
C367 0.075 0.112 0.095 0.005 0.000 -0.014
C368 0.113 0.122 0.065 0.007 -0.043 -0.015
C369 0.083 0.090 0.088 0.013 -0.052 0.009
C370 0.054 0.079 0.082 0.005 -0.001 -0.008
C371 0.077 0.054 0.097 -0.019 -0.001 0.035
C372 0.055 0.058 0.065 0.002 0.034 0.018
C373 0.075 0.089 0.110 0.008 0.029 0.052
C374 0.095 0.107 0.101 -0.020 0.021 -0.004
C375 0.081 0.102 0.112 -0.002 -0.005 -0.027
C376 0.086 0.099 0.090 -0.027 -0.022 0.001
C377 0.093 0.083 0.053 -0.015 -0.029 0.006
C378 0.091 0.065 0.035 0.015 -0.006 0.022
C379 0.100 0.064 0.118 -0.005 -0.008 -0.026
C380 0.053 0.061 0.064 0.000 0.008 0.001
C381 0.106 0.082 0.091 0.018 -0.010 0.022
C382 0.116 0.102 0.072 0.035 0.009 -0.010
C383 0.076 0.054 0.064 -0.035 -0.016 -0.009
C384 0.062 0.064 0.061 -0.018 -0.005 -0.001
C385 0.059 0.074 0.067 0.026 0.010 0.002
C386 0.061 0.046 0.064 0.011 0.011 -0.002
C387 0.102 0.106 0.090 -0.035 -0.004 -0.006
C388 0.070 0.065 0.033 0.003 0.005 -0.013
C389 0.075 0.074 0.072 0.018 0.000 0.042
C390 0.097 0.042 0.094 0.030 -0.019 -0.003
C391 0.060 0.083 0.062 -0.014 0.012 0.017
C392 0.067 0.080 0.099 -0.025 0.007 0.018
C393 0.112 0.074 0.105 -0.023 0.027 0.006
C394 0.087 0.064 0.089 -0.021 0.010 0.026
C395 0.062 0.093 0.106 -0.010 -0.044 -0.031
C396 0.122 0.073 0.090 0.026 0.024 -0.026
C397 0.095 0.042 0.074 -0.011 0.008 -0.005
C398 0.087 0.052 0.084 0.010 0.009 -0.004
C399 0.087 0.066 0.099 0.014 0.002 0.000
C400 0.092 0.062 0.076 -0.064 0.018 -0.002
C401 0.090 0.090 0.104 0.008 -0.039 0.012
C402 0.095 0.089 0.078 -0.024 -0.002 -0.026
C403 0.085 0.090 0.098 -0.036 0.035 0.037
C404 0.085 0.074 0.097 -0.021 -0.010 -0.032
C405 0.067 0.088 0.086 0.014 0.024 0.020
C406 0.091 0.106 0.029 -0.005 -0.007 0.012
C407 0.095 0.096 0.087 0.002 0.001 -0.022
C408 0.081 0.071 0.042 -0.031 0.009 0.010
C409 0.076 0.075 0.076 0.033 0.016 0.006
C410 0.087 0.107 0.100 0.009 -0.005 -0.018
C411 0.061 0.067 0.031 0.017 0.008 -0.005
C412 0.034 0.081 0.081 -0.007 0.025 0.001
C413 0.105 0.060 0.091 -0.012 -0.002 -0.024
C414 0.115 0.043 0.116 -0.006 -0.012 -0.033
C415 0.100 0.088 0.113 0.022 -0.036 0.038
C416 0.109 0.075 0.083 -0.024 0.013 0.008
C417 0.152 0.149 0.137 0.043 -0.035 0.016
C418 0.113 0.109 0.128 -0.014 0.014 -0.012
C419 0.070 0.050 0.086 -0.004 -0.018 -0.003
C420 0.088 0.096 0.072 0.007 -0.016 0.013
C421 0.096 0.070 0.063 -0.042 0.008 -0.026
C422 0.087 0.052 0.117 0.019 0.001 -0.032
C423 0.090 0.066 0.079 -0.007 0.025 0.016
C424 0.078 0.046 0.086 0.005 -0.001 -0.001
C425 0.101 0.104 0.086 -0.019 0.029 -0.003
C426 0.068 0.100 0.075 -0.029 -0.043 0.009
C427 0.074 0.100 0.072 -0.029 -0.013 -0.028
C428 0.097 0.070 0.037 -0.027 0.000 -0.001
C429 0.097 0.054 0.086 0.025 -0.003 -0.005
C430 0.078 0.059 0.066 -0.004 0.000 -0.022
C431 0.101 0.123 0.106 0.048 0.031 -0.018
C432 0.055 0.079 0.078 -0.003 -0.025 0.003
C433 0.086 0.079 0.053 -0.013 -0.014 0.011
C434 0.071 0.083 0.073 -0.001 -0.037 0.001
C435 0.083 0.095 0.112 -0.017 0.001 -0.028
C436 0.068 0.067 0.052 0.005 0.023 0.008
C437 0.064 0.121 0.138 -0.021 0.001 -0.011
C438 0.068 0.063 0.116 0.004 0.008 -0.020
C439 0.096 0.083 0.108 -0.007 0.073 -0.006
C440 0.080 0.071 0.087 0.017 -0.022 -0.037
C441 0.055 0.048 0.062 0.026 0.008 -0.008
C442 0.077 0.121 0.127 0.018 -0.003 0.010
C443 0.065 0.058 0.083 0.025 0.017 -0.007
C444 0.119 0.123 0.103 -0.019 -0.012 -0.013
C445 0.068 0.052 0.101 0.036 -0.002 0.018
C446 0.089 0.120 0.116 0.039 0.058 -0.022
C447 0.132 0.080 0.129 0.044 -0.007 0.005
C448 0.053 0.261 0.353 -0.009 -0.061 -0.004
C449 0.074 0.110 0.087 -0.028 0.024 0.021
C450 0.058 0.078 0.087 0.001 -0.023 -0.020
N501 0.166(12) 0.207(14) 0.170(11) 0.058(10) -0.002(9) -0.041(9)
C501 0.154(10) 0.194(15) 0.168(16) 0.012(12) 0.012(9) -0.027(10)
C502 0.194(12) 0.182(16) 0.167(11) 0.027(10) -0.028(11) -0.034(11)
C503 0.214(17) 0.145(10) 0.218(14) -0.005(9) -0.033(13) -0.019(11)
C504 0.121(9) 0.185(14) 0.213(17) 0.041(11) 0.045(9) 0.034(10)
C505 0.135(11) 0.195(17) 0.146(11) -0.003(10) -0.020(10) -0.038(11)
C506 0.160(17) 0.218(12) 0.120(10) -0.020(9) -0.032(10) 0.034(11)
N502 0.088(6) 0.140(8) 0.187(10) 0.046(8) -0.021(6) 0.019(7)
C507 0.161(12) 0.245(15) 0.163(12) 0.022(13) 0.053(10) 0.030(12)
N601 0.183(10) 0.079(6) 0.139(10) 0.027(6) -0.047(6) 0.033(8)
C601 0.179(10) 0.123(11) 0.266(19) -0.002(10) -0.048(10) -0.070(11)
C602 0.150(9) 0.130(12) 0.162(12) -0.035(9) -0.031(8) 0.026(8)
C603 0.155(12) 0.121(9) 0.119(9) -0.012(7) -0.044(8) 0.017(8)
C604 0.094(8) 0.230(13) 0.170(15) -0.015(11) -0.095(10) -0.014(9)
C605 0.130(9) 0.165(14) 0.149(13) 0.011(9) 0.063(10) 0.044(9)
C606 0.131(12) 0.081(8) 0.128(7) -0.030(7) 0.004(8) 0.027(8)
N602 0.105(6) 0.131(8) 0.092(5) 0.037(6) 0.048(5) 0.018(5)
C607 0.222(16) 0.188(11) 0.200(14) 0.079(13) 0.012(15) 0.095(9)
N701 0.171(7) 0.262(9) 0.185(7) 0.030(8) -0.024(6) -0.038(6)
C701 0.221(12) 0.231(9) 0.170(7) 0.073(8) -0.036(7) -0.004(10)
C702 0.202(9) 0.308(13) 0.169(9) 0.008(10) -0.057(8) -0.031(9)
C703 0.177(9) 0.263(12) 0.231(13) 0.016(10) 0.038(9) -0.029(9)
C704 0.258(14) 0.269(12) 0.210(9) 0.057(7) 0.028(9) 0.030(13)
C705 0.224(11) 0.309(14) 0.297(15) 0.022(12) -0.085(11) 0.012(9)
C706 0.190(7) 0.214(9) 0.202(12) 0.069(9) -0.022(7) 0.024(8)
N702 0.207(7) 0.191(7) 0.216(9) 0.029(6) 0.004(7) -0.011(8)
C707 0.289(14) 0.227(8) 0.350(17) 0.006(9) -0.065(12) 0.108(11)

_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 C3 1.711(7) . ?
S1 C1 1.717(8) . ?
S2 C1 1.724(8) . ?
S2 C4 1.777(9) . ?
S3 C2 1.769(7) . ?
S3 C5 1.783(8) . ?
S4 C2 1.767(7) . ?
S4 C6 1.780(8) . ?
S5 C3 1.782(8) . ?
S5 C7 1.798(9) . ?
S6 C4 1.749(9) . ?
S6 C8 1.849(8) . ?
S7 C5 1.755(8) . ?
S7 C9 1.760(9) . ?
S8 C6 1.705(8) . ?
S8 C10 1.801(12) . ?
C1 C2 1.370(7) . ?
C3 C4 1.337(11) . ?
C5 C6 1.324(10) . ?
C7 C8 1.473(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.469(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N501 C502 1.511(8) . ?
N501 C501 1.511(8) . ?
N501 C503 1.512(8) . ?
C501 C504 1.428(8) . ?
C501 H50A 0.9700 . ?
C501 H50B 0.9700 . ?
C502 C505 1.429(8) . ?
C502 H50C 0.9700 . ?
C502 H50D 0.9700 . ?
C503 C506 1.429(8) . ?
C503 H50E 0.9700 . ?
C503 H50F 0.9700 . ?
C504 N502 1.485(7) . ?
C504 H50G 0.9700 . ?
C504 H50H 0.9700 . ?
C505 N502 1.485(7) . ?
C505 H50I 0.9700 . ?
C505 H50J 0.9700 . ?
C506 N502 1.485(7) . ?
C506 H50K 0.9700 . ?
C506 H50L 0.9700 . ?
N502 C507 1.295(13) . ?
C507 H50M 0.9600 . ?
C507 H50N 0.9600 . ?
C507 H50O 0.9600 . ?
N601 C603 1.511(8) . ?
N601 C602 1.511(8) . ?
N601 C601 1.512(8) . ?
C601 C604 1.429(8) . ?
C601 H60A 0.9700 . ?
C601 H60B 0.9700 . ?
C602 C605 1.429(8) . ?
C602 H60C 0.9700 . ?
C602 H60D 0.9700 . ?
C603 C606 1.429(8) . ?
C603 H60E 0.9700 . ?
C603 H60F 0.9700 . ?
C604 N602 1.485(7) . ?
C604 H60G 0.9700 . ?
C604 H60H 0.9700 . ?
C605 N602 1.485(7) . ?
C605 H60I 0.9700 . ?
C605 H60J 0.9700 . ?
C606 N602 1.485(7) . ?
C606 H60K 0.9700 . ?
C606 H60L 0.9700 . ?
N602 C607 1.295(13) . ?
C607 H60M 0.9600 . ?
C607 H60N 0.9600 . ?
C607 H60O 0.9600 . ?
N701 C701 1.511(8) . ?
N701 C703 1.511(8) . ?
N701 C702 1.512(7) . ?
C701 C704 1.429(8) . ?
C701 H70A 0.9700 . ?
C701 H70B 0.9700 . ?
C702 C705 1.429(8) . ?
C702 H70C 0.9700 . ?
C702 H70D 0.9700 . ?
C703 C706 1.428(8) . ?
C703 H70E 0.9700 . ?
C703 H70F 0.9700 . ?
C704 N702 1.485(7) . ?
C704 H70G 0.9700 . ?
C704 H70H 0.9700 . ?
C705 N702 1.484(7) . ?
C705 H70I 0.9700 . ?
C705 H70J 0.9700 . ?
C706 N702 1.485(7) . ?
C706 H70K 0.9700 . ?
C706 H70L 0.9700 . ?
N702 C707 1.295(13) . ?
C707 H70M 0.9600 . ?
C707 H70N 0.9600 . ?
C707 H70O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C1 93.5(4) . . ?
C1 S2 C4 92.4(4) . . ?
C2 S3 C5 95.2(4) . . ?
C2 S4 C6 96.0(3) . . ?
C3 S5 C7 102.4(4) . . ?
C4 S6 C8 100.3(4) . . ?
C5 S7 C9 98.8(4) . . ?
C6 S8 C10 98.8(5) . . ?
C2 C1 S1 119.4(7) . . ?
C2 C1 S2 123.8(7) . . ?
S1 C1 S2 116.7(5) . . ?
C1 C2 S4 126.7(7) . . ?
C1 C2 S3 121.7(7) . . ?
S4 C2 S3 111.6(4) . . ?
C4 C3 S1 118.8(6) . . ?
C4 C3 S5 126.0(6) . . ?
S1 C3 S5 114.9(4) . . ?
C3 C4 S6 130.1(7) . . ?
C3 C4 S2 115.5(7) . . ?
S6 C4 S2 114.2(6) . . ?
C6 C5 S7 131.2(6) . . ?
C6 C5 S3 117.0(6) . . ?
S7 C5 S3 111.7(5) . . ?
C5 C6 S8 127.6(7) . . ?
C5 C6 S4 116.3(6) . . ?
S8 C6 S4 116.0(4) . . ?
C8 C7 S5 114.1(6) . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S6 112.5(6) . . ?
C7 C8 H8A 109.1 . . ?
S6 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
S6 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 S7 112.4(6) . . ?
C10 C9 H9A 109.1 . . ?
S7 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S7 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 S8 115.9(7) . . ?
C9 C10 H10A 108.3 . . ?
S8 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
S8 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C502 N501 C501 106.5(9) . . ?
C502 N501 C503 98.4(9) . . ?
C501 N501 C503 108.3(9) . . ?
C504 C501 N501 115.5(8) . . ?
C504 C501 H50A 108.4 . . ?
N501 C501 H50A 108.4 . . ?
C504 C501 H50B 108.4 . . ?
N501 C501 H50B 108.4 . . ?
H50A C501 H50B 107.5 . . ?
C505 C502 N501 109.5(8) . . ?
C505 C502 H50C 109.8 . . ?
N501 C502 H50C 109.8 . . ?
C505 C502 H50D 109.8 . . ?
N501 C502 H50D 109.8 . . ?
H50C C502 H50D 108.2 . . ?
C506 C503 N501 115.4(9) . . ?
C506 C503 H50E 108.4 . . ?
N501 C503 H50E 108.4 . . ?
C506 C503 H50F 108.4 . . ?
N501 C503 H50F 108.4 . . ?
H50E C503 H50F 107.5 . . ?
C501 C504 N502 108.0(8) . . ?
C501 C504 H50G 110.1 . . ?
N502 C504 H50G 110.1 . . ?
C501 C504 H50H 110.1 . . ?
N502 C504 H50H 110.1 . . ?
H50G C504 H50H 108.4 . . ?
C502 C505 N502 114.1(8) . . ?
C502 C505 H50I 108.7 . . ?
N502 C505 H50I 108.7 . . ?
C502 C505 H50J 108.7 . . ?
N502 C505 H50J 108.7 . . ?
H50I C505 H50J 107.6 . . ?
C503 C506 N502 104.3(8) . . ?
C503 C506 H50K 110.9 . . ?
N502 C506 H50K 110.9 . . ?
C503 C506 H50L 110.9 . . ?
N502 C506 H50L 110.9 . . ?
H50K C506 H50L 108.9 . . ?
C507 N502 C505 113.6(9) . . ?
C507 N502 C506 99.1(10) . . ?
C505 N502 C506 114.9(10) . . ?
C507 N502 C504 118.0(10) . . ?
C505 N502 C504 108.6(10) . . ?
C506 N502 C504 101.9(8) . . ?
N502 C507 H50M 109.5 . . ?
N502 C507 H50N 109.5 . . ?
H50M C507 H50N 109.5 . . ?
N502 C507 H50O 109.5 . . ?
H50M C507 H50O 109.5 . . ?
H50N C507 H50O 109.5 . . ?
C603 N601 C602 98.4(9) . . ?
C603 N601 C601 108.3(9) . . ?
C602 N601 C601 106.4(9) . . ?
C604 C601 N601 115.5(8) . . ?
C604 C601 H60A 108.4 . . ?
N601 C601 H60A 108.4 . . ?
C604 C601 H60B 108.4 . . ?
N601 C601 H60B 108.4 . . ?
H60A C601 H60B 107.5 . . ?
C605 C602 N601 109.4(8) . . ?
C605 C602 H60C 109.8 . . ?
N601 C602 H60C 109.8 . . ?
C605 C602 H60D 109.8 . . ?
N601 C602 H60D 109.8 . . ?
H60C C602 H60D 108.2 . . ?
C606 C603 N601 115.4(9) . . ?
C606 C603 H60E 108.4 . . ?
N601 C603 H60E 108.4 . . ?
C606 C603 H60F 108.4 . . ?
N601 C603 H60F 108.4 . . ?
H60E C603 H60F 107.5 . . ?
C601 C604 N602 108.0(8) . . ?
C601 C604 H60G 110.1 . . ?
N602 C604 H60G 110.1 . . ?
C601 C604 H60H 110.1 . . ?
N602 C604 H60H 110.1 . . ?
H60G C604 H60H 108.4 . . ?
C602 C605 N602 114.1(8) . . ?
C602 C605 H60I 108.7 . . ?
N602 C605 H60I 108.7 . . ?
C602 C605 H60J 108.7 . . ?
N602 C605 H60J 108.7 . . ?
H60I C605 H60J 107.6 . . ?
C603 C606 N602 104.3(8) . . ?
C603 C606 H60K 110.9 . . ?
N602 C606 H60K 110.9 . . ?
C603 C606 H60L 110.9 . . ?
N602 C606 H60L 110.9 . . ?
H60K C606 H60L 108.9 . . ?
C607 N602 C605 113.6(9) . . ?
C607 N602 C606 99.1(10) . . ?
C605 N602 C606 114.9(10) . . ?
C607 N602 C604 118.1(10) . . ?
C605 N602 C604 108.7(10) . . ?
C606 N602 C604 101.8(8) . . ?
N602 C607 H60M 109.5 . . ?
N602 C607 H60N 109.5 . . ?
H60M C607 H60N 109.5 . . ?
N602 C607 H60O 109.5 . . ?
H60M C607 H60O 109.5 . . ?
H60N C607 H60O 109.5 . . ?
C701 N701 C703 108.4(9) . . ?
C701 N701 C702 106.5(9) . . ?
C703 N701 C702 98.4(9) . . ?
C704 C701 N701 115.6(8) . . ?
C704 C701 H70A 108.4 . . ?
N701 C701 H70A 108.4 . . ?
C704 C701 H70B 108.4 . . ?
N701 C701 H70B 108.4 . . ?
H70A C701 H70B 107.4 . . ?
C705 C702 N701 109.4(8) . . ?
C705 C702 H70C 109.8 . . ?
N701 C702 H70C 109.8 . . ?
C705 C702 H70D 109.8 . . ?
N701 C702 H70D 109.8 . . ?
H70C C702 H70D 108.2 . . ?
C706 C703 N701 115.6(8) . . ?
C706 C703 H70E 108.4 . . ?
N701 C703 H70E 108.4 . . ?
C706 C703 H70F 108.4 . . ?
N701 C703 H70F 108.4 . . ?
H70E C703 H70F 107.5 . . ?
C701 C704 N702 107.9(8) . . ?
C701 C704 H70G 110.1 . . ?
N702 C704 H70G 110.1 . . ?
C701 C704 H70H 110.1 . . ?
N702 C704 H70H 110.1 . . ?
H70G C704 H70H 108.4 . . ?
C702 C705 N702 114.1(8) . . ?
C702 C705 H70I 108.7 . . ?
N702 C705 H70I 108.7 . . ?
C702 C705 H70J 108.7 . . ?
N702 C705 H70J 108.7 . . ?
H70I C705 H70J 107.6 . . ?
C703 C706 N702 104.4(8) . . ?
C703 C706 H70K 110.9 . . ?
N702 C706 H70K 110.9 . . ?
C703 C706 H70L 110.9 . . ?
N702 C706 H70L 110.9 . . ?
H70K C706 H70L 108.9 . . ?
C707 N702 C705 113.5(9) . . ?
C707 N702 C706 99.1(10) . . ?
C705 N702 C706 114.9(10) . . ?
C707 N702 C704 118.0(10) . . ?
C705 N702 C704 108.7(10) . . ?
C706 N702 C704 101.8(8) . . ?
N702 C707 H70M 109.5 . . ?
N702 C707 H70N 109.5 . . ?
H70M C707 H70N 109.5 . . ?
N702 C707 H70O 109.5 . . ?
H70M C707 H70O 109.5 . . ?
H70N C707 H70O 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        23.46
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.058

# Attachment 'sk23lt2.cif'

data_sk23lt
_database_code_depnum_ccdc_archive 'CCDC 639938'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C120 2-), C10 H8 S8, 2(C7 H15 N2 1+)'
_chemical_formula_sum            'C144 H38 N4 S8'
_chemical_formula_weight         2080.26

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   'P N 21 A'

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

_cell_length_a                   17.2180(4)
_cell_length_b                   19.3620(9)
_cell_length_c                   24.3730(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8125.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11245
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4232
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_process_details   
;
no absorbtion correction was applied, for
the long axis of the sample was approximately
perpendicular to X-ray beam
;

_exptl_special_details           
;
Image Plate data collection,
60 films of 3 deg oscillation patterns
;

_diffrn_ambient_temperature      100(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  'MAC-Science Image Plate'
_diffrn_measurement_method       
'Image plate oscillation pattern reflections integration'
_diffrn_detector_area_resol_mean 0.08
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29680
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.27
_reflns_number_total             16488
_reflns_number_gt                11967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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 fullerene dimers are disordered in four orientations, and to keep
fullerene carbon interatomic distances close to mean value it was needed
to impose DFIX and SADI instructions of SHELXL. Further, it is essential to
consider anisotropic thermal parameters for the fullerene carbon atoms to
approximate fullerene molecular form factor correctly. These displacements
were restrained by ISOR, DELU and SIMU instructions of SHELXL.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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    constr
_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   0.63(11)
_refine_ls_number_reflns         16488
_refine_ls_number_parameters     1857
_refine_ls_number_restraints     16326
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1142
_refine_ls_wR_factor_ref         0.3478
_refine_ls_wR_factor_gt          0.3194
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003

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 0.91097(9) 0.18860(13) 0.29668(6) 0.0484(4) Uani 1 1 d . . .
S2 S 0.86717(8) 0.19509(12) 0.41310(7) 0.0463(4) Uani 1 1 d . . .
S3 S 0.91239(9) 0.36579(13) 0.29666(7) 0.0498(4) Uani 1 1 d . . .
S4 S 0.86776(8) 0.35714(12) 0.41267(7) 0.0428(3) Uani 1 1 d . . .
S5 S 0.96795(12) 0.04390(14) 0.30273(8) 0.0653(5) Uani 1 1 d . . .
S6 S 0.92496(10) 0.05825(13) 0.44438(7) 0.0511(4) Uani 1 1 d . . .
S7 S 0.97097(12) 0.50996(13) 0.30348(8) 0.0637(5) Uani 1 1 d . . .
S8 S 0.92583(9) 0.49584(12) 0.44429(7) 0.0471(4) Uani 1 1 d . . .
C1 C 0.8914(3) 0.2383(3) 0.3549(2) 0.0391(12) Uani 1 1 d . . .
C2 C 0.8897(3) 0.3073(3) 0.3507(2) 0.0420(13) Uani 1 1 d . . .
C3 C 0.9300(3) 0.1137(4) 0.3353(3) 0.0536(17) Uani 1 1 d . . .
C4 C 0.9104(4) 0.1215(4) 0.3907(3) 0.0501(17) Uani 1 1 d . . .
C5 C 0.9335(3) 0.4381(3) 0.3406(2) 0.0378(12) Uani 1 1 d . . .
C6 C 0.9154(3) 0.4360(3) 0.3901(3) 0.0344(12) Uani 1 1 d . . .
C7 C 0.9551(4) -0.0225(3) 0.3557(3) 0.0457(14) Uani 1 1 d . . .
H7A H 0.8991 -0.0335 0.3590 0.069 Uiso 1 1 calc R . .
H7B H 0.9823 -0.0651 0.3441 0.069 Uiso 1 1 calc R . .
C8 C 0.9849(3) -0.0011(3) 0.4102(2) 0.0428(13) Uani 1 1 d . . .
H8A H 1.0370 0.0196 0.4054 0.064 Uiso 1 1 calc R . .
H8B H 0.9909 -0.0427 0.4335 0.064 Uiso 1 1 calc R . .
C9 C 0.9560(4) 0.5769(4) 0.3504(4) 0.069(2) Uani 1 1 d . . .
H9A H 0.9830 0.6187 0.3369 0.103 Uiso 1 1 calc R . .
H9B H 0.8998 0.5874 0.3519 0.103 Uiso 1 1 calc R . .
C10 C 0.9845(4) 0.5610(4) 0.4083(4) 0.061(2) Uani 1 1 d . . .
H10A H 0.9842 0.6042 0.4300 0.091 Uiso 1 1 calc R . .
H10B H 1.0389 0.5445 0.4063 0.091 Uiso 1 1 calc R . .
CA01 C 0.51864(15) 0.27244(18) 0.56168(13) 0.030 Uani 0.33 1 d PDU A 1
CA02 C 0.51569(19) 0.22764(17) 0.61241(13) 0.031 Uani 0.33 1 d PDU A 1
CA03 C 0.55724(18) 0.16315(19) 0.60367(13) 0.030 Uani 0.33 1 d PDU A 1
CA04 C 0.60236(17) 0.17040(18) 0.55358(14) 0.041 Uani 0.33 1 d PDU A 1
CA05 C 0.58784(16) 0.23842(17) 0.53019(14) 0.036 Uani 0.33 1 d PDU A 1
CA06 C 0.54208(17) 0.34377(17) 0.57624(13) 0.039 Uani 0.33 1 d PDU A 1
CA07 C 0.60784(18) 0.38098(19) 0.55323(15) 0.040 Uani 0.33 1 d PDU A 1
CA08 C 0.63737(18) 0.43361(18) 0.59035(14) 0.038 Uani 0.33 1 d PDU A 1
CA09 C 0.59254(18) 0.42526(19) 0.64034(14) 0.032 Uani 0.33 1 d PDU A 1
CA10 C 0.5354(2) 0.37099(18) 0.63161(13) 0.039 Uani 0.33 1 d PDU A 1
CA11 C 0.5077(2) 0.25382(18) 0.66480(13) 0.031 Uani 0.33 1 d PDU A 1
CA12 C 0.51504(19) 0.32783(18) 0.67438(13) 0.041 Uani 0.33 1 d PDU A 1
CA13 C 0.55328(19) 0.33462(19) 0.72733(13) 0.040 Uani 0.33 1 d PDU A 1
CA14 C 0.56681(18) 0.26595(19) 0.74955(14) 0.027 Uani 0.33 1 d PDU A 1
CA15 C 0.53690(18) 0.21467(19) 0.71145(13) 0.028 Uani 0.33 1 d PDU A 1
CA16 C 0.58743(19) 0.12729(18) 0.64775(14) 0.035 Uani 0.33 1 d PDU A 1
CA17 C 0.57694(19) 0.15374(18) 0.70312(14) 0.033 Uani 0.33 1 d PDU A 1
CA18 C 0.64764(18) 0.13981(19) 0.73394(15) 0.039 Uani 0.33 1 d PDU A 1
CA19 C 0.70125(18) 0.1043(2) 0.69732(14) 0.042 Uani 0.33 1 d PDU A 1
CA20 C 0.66426(17) 0.09625(19) 0.64392(14) 0.037 Uani 0.33 1 d PDU A 1
CA21 C 0.67529(18) 0.14112(18) 0.55003(14) 0.040 Uani 0.33 1 d PDU A 1
CA22 C 0.70734(18) 0.10357(19) 0.59658(14) 0.041 Uani 0.33 1 d PDU A 1
CA23 C 0.79062(18) 0.11627(19) 0.59999(15) 0.043 Uani 0.33 1 d PDU A 1
CA24 C 0.80804(19) 0.16401(19) 0.55547(15) 0.041 Uani 0.33 1 d PDU A 1
CA25 C 0.73818(17) 0.17902(19) 0.52398(15) 0.046 Uani 0.33 1 d PDU A 1
CA26 C 0.64781(18) 0.27473(18) 0.50610(14) 0.037 Uani 0.33 1 d PDU A 1
CA27 C 0.72537(17) 0.24490(19) 0.50424(14) 0.033 Uani 0.33 1 d PDU A 1
CA28 C 0.78452(18) 0.29777(19) 0.51111(14) 0.038 Uani 0.33 1 d PDU A 1
CA29 C 0.74119(18) 0.36116(19) 0.52103(14) 0.042 Uani 0.33 1 d PDU A 1
CA30 C 0.65806(18) 0.34793(18) 0.51759(14) 0.044 Uani 0.33 1 d PDU A 1
CA31 C 0.88099(19) 0.2757(2) 0.72409(15) 0.044 Uani 0.33 1 d PDU A 1
CA32 C 0.90135(19) 0.32238(19) 0.67950(15) 0.042 Uani 0.33 1 d PDU A 1
CA33 C 0.85957(18) 0.3868(2) 0.68792(15) 0.045 Uani 0.33 1 d PDU A 1
CA34 C 0.81337(19) 0.3803(2) 0.73767(15) 0.047 Uani 0.33 1 d PDU A 1
CA35 C 0.82697(19) 0.3116(2) 0.75990(15) 0.043 Uani 0.33 1 d PDU A 1
CA36 C 0.87262(19) 0.20597(19) 0.71411(15) 0.048 Uani 0.33 1 d PDU A 1
CA37 C 0.80915(18) 0.1679(2) 0.73964(16) 0.045 Uani 0.33 1 d PDU A 1
CA38 C 0.77988(18) 0.1175(2) 0.70044(15) 0.045 Uani 0.33 1 d PDU A 1
CA39 C 0.82552(18) 0.1244(2) 0.65049(15) 0.042 Uani 0.33 1 d PDU A 1
CA40 C 0.88233(19) 0.17916(19) 0.65874(15) 0.047 Uani 0.33 1 d PDU A 1
CA41 C 0.91132(19) 0.29675(19) 0.62711(15) 0.044 Uani 0.33 1 d PDU A 1
CA42 C 0.90007(19) 0.2236(2) 0.61623(15) 0.047 Uani 0.33 1 d PDU A 1
CA43 C 0.86359(18) 0.2147(2) 0.56282(15) 0.039 Uani 0.33 1 d PDU A 1
CA44 C 0.85067(17) 0.28376(19) 0.54119(15) 0.029 Uani 0.33 1 d PDU A 1
CA45 C 0.87976(18) 0.3342(2) 0.58035(15) 0.035 Uani 0.33 1 d PDU A 1
CA46 C 0.83068(19) 0.42285(19) 0.64354(15) 0.040 Uani 0.33 1 d PDU A 1
CA47 C 0.84027(19) 0.39541(19) 0.58834(15) 0.041 Uani 0.33 1 d PDU A 1
CA48 C 0.76948(18) 0.40942(19) 0.55764(15) 0.045 Uani 0.33 1 d PDU A 1
CA49 C 0.71593(18) 0.44704(19) 0.59297(15) 0.040 Uani 0.33 1 d PDU A 1
CA50 C 0.75371(18) 0.45375(19) 0.64626(15) 0.037 Uani 0.33 1 d PDU A 1
CA51 C 0.74006(19) 0.4090(2) 0.74004(15) 0.044 Uani 0.33 1 d PDU A 1
CA52 C 0.71052(18) 0.44859(19) 0.69372(14) 0.038 Uani 0.33 1 d PDU A 1
CA53 C 0.62796(19) 0.43241(19) 0.69081(14) 0.038 Uani 0.33 1 d PDU A 1
CA54 C 0.6075(2) 0.38625(19) 0.73564(14) 0.040 Uani 0.33 1 d PDU A 1
CA55 C 0.67739(19) 0.3720(2) 0.76727(15) 0.049 Uani 0.33 1 d PDU A 1
CA56 C 0.7669(2) 0.2754(2) 0.78393(15) 0.043 Uani 0.33 1 d PDU A 1
CA57 C 0.69026(19) 0.3068(2) 0.78821(14) 0.037 Uani 0.33 1 d PDU A 1
CA58 C 0.6332(2) 0.2523(2) 0.77941(14) 0.035 Uani 0.33 1 d PDU A 1
CA59 C 0.67531(19) 0.1880(2) 0.77080(14) 0.041 Uani 0.33 1 d PDU A 1
CA60 C 0.75834(19) 0.2017(2) 0.77428(14) 0.043 Uani 0.33 1 d PDU A 1
CB01 C 0.44175(15) 0.27180(18) 0.52559(13) 0.030 Uani 0.33 1 d PDU A 1
CB02 C 0.37517(18) 0.30534(19) 0.55602(16) 0.031 Uani 0.33 1 d PDU A 1
CB03 C 0.36129(19) 0.3749(2) 0.53580(16) 0.030 Uani 0.33 1 d PDU A 1
CB04 C 0.4045(2) 0.3829(2) 0.48499(15) 0.041 Uani 0.33 1 d PDU A 1
CB05 C 0.4471(2) 0.31947(19) 0.47395(13) 0.036 Uani 0.33 1 d PDU A 1
CB06 C 0.4194(2) 0.20185(19) 0.50651(14) 0.039 Uani 0.33 1 d PDU A 1
CB07 C 0.4220(2) 0.1777(2) 0.45001(14) 0.040 Uani 0.33 1 d PDU A 1
CB08 C 0.3662(2) 0.1228(2) 0.43963(15) 0.038 Uani 0.33 1 d PDU A 1
CB09 C 0.3229(2) 0.1159(2) 0.49028(15) 0.032 Uani 0.33 1 d PDU A 1
CB10 C 0.3551(2) 0.1637(2) 0.53041(16) 0.039 Uani 0.33 1 d PDU A 1
CB11 C 0.31534(18) 0.26836(19) 0.57968(18) 0.031 Uani 0.33 1 d PDU A 1
CB12 C 0.30666(19) 0.1949(2) 0.56815(17) 0.041 Uani 0.33 1 d PDU A 1
CB13 C 0.22339(19) 0.1824(2) 0.56615(17) 0.040 Uani 0.33 1 d PDU A 1
CB14 C 0.18325(18) 0.2469(2) 0.57748(17) 0.027 Uani 0.33 1 d PDU A 1
CB15 C 0.24000(18) 0.3011(2) 0.58724(17) 0.028 Uani 0.33 1 d PDU A 1
CB16 C 0.28915(18) 0.4052(2) 0.54151(16) 0.035 Uani 0.33 1 d PDU A 1
CB17 C 0.22675(18) 0.3672(2) 0.56811(17) 0.033 Uani 0.33 1 d PDU A 1
CB18 C 0.1547(2) 0.3832(2) 0.53954(17) 0.039 Uani 0.33 1 d PDU A 1
CB19 C 0.1732(2) 0.4313(2) 0.49554(16) 0.042 Uani 0.33 1 d PDU A 1
CB20 C 0.25638(19) 0.4454(2) 0.49662(16) 0.037 Uani 0.33 1 d PDU A 1
CB21 C 0.3733(2) 0.4210(2) 0.44254(15) 0.040 Uani 0.33 1 d PDU A 1
CB22 C 0.2970(2) 0.4528(2) 0.44823(15) 0.041 Uani 0.33 1 d PDU A 1
CB23 C 0.2562(2) 0.4492(2) 0.39590(16) 0.043 Uani 0.33 1 d PDU A 1
CB24 C 0.3088(2) 0.4135(2) 0.35860(16) 0.041 Uani 0.33 1 d PDU A 1
CB25 C 0.3812(2) 0.3966(2) 0.38643(15) 0.046 Uani 0.33 1 d PDU A 1
CB26 C 0.4533(2) 0.29559(19) 0.42073(14) 0.037 Uani 0.33 1 d PDU A 1
CB27 C 0.4177(2) 0.3344(2) 0.37616(15) 0.033 Uani 0.33 1 d PDU A 1
CB28 C 0.3870(2) 0.2884(2) 0.33444(15) 0.038 Uani 0.33 1 d PDU A 1
CB29 C 0.4001(2) 0.2192(2) 0.35593(15) 0.042 Uani 0.33 1 d PDU A 1
CB30 C 0.4411(2) 0.2229(2) 0.40820(14) 0.044 Uani 0.33 1 d PDU A 1
CB31 C 0.0738(2) 0.2795(2) 0.36944(16) 0.044 Uani 0.33 1 d PDU A 1
CB32 C 0.1250(2) 0.2450(2) 0.33053(17) 0.042 Uani 0.33 1 d PDU A 1
CB33 C 0.1391(2) 0.1754(2) 0.35050(17) 0.045 Uani 0.33 1 d PDU A 1
CB34 C 0.0967(2) 0.1665(2) 0.40170(16) 0.047 Uani 0.33 1 d PDU A 1
CB35 C 0.0566(2) 0.2310(2) 0.41324(16) 0.043 Uani 0.33 1 d PDU A 1
CB36 C 0.0839(2) 0.3487(2) 0.38083(16) 0.048 Uani 0.33 1 d PDU A 1
CB37 C 0.0770(2) 0.3736(2) 0.43704(16) 0.045 Uani 0.33 1 d PDU A 1
CB38 C 0.1350(2) 0.4271(2) 0.44590(16) 0.045 Uani 0.33 1 d PDU A 1
CB39 C 0.1777(2) 0.4356(2) 0.39488(16) 0.042 Uani 0.33 1 d PDU A 1
CB40 C 0.1465(2) 0.3871(2) 0.35480(17) 0.047 Uani 0.33 1 d PDU A 1
CB41 C 0.1840(2) 0.2816(2) 0.30565(18) 0.044 Uani 0.33 1 d PDU A 1
CB42 C 0.1962(2) 0.3540(2) 0.31883(18) 0.047 Uani 0.33 1 d PDU A 1
CB43 C 0.2790(2) 0.3689(2) 0.31963(17) 0.039 Uani 0.33 1 d PDU A 1
CB44 C 0.3184(2) 0.3040(2) 0.30789(16) 0.029 Uani 0.33 1 d PDU A 1
CB45 C 0.2604(2) 0.2504(2) 0.29924(18) 0.035 Uani 0.33 1 d PDU A 1
CB46 C 0.2111(2) 0.1453(2) 0.34381(17) 0.040 Uani 0.33 1 d PDU A 1
CB47 C 0.2737(2) 0.1842(2) 0.31811(17) 0.041 Uani 0.33 1 d PDU A 1
CB48 C 0.3457(2) 0.1680(2) 0.34667(16) 0.045 Uani 0.33 1 d PDU A 1
CB49 C 0.3290(2) 0.1179(2) 0.38972(15) 0.040 Uani 0.33 1 d PDU A 1
CB50 C 0.2454(2) 0.1055(2) 0.38833(16) 0.037 Uani 0.33 1 d PDU A 1
CB51 C 0.1295(2) 0.1291(2) 0.44405(16) 0.044 Uani 0.33 1 d PDU A 1
CB52 C 0.2048(2) 0.0963(2) 0.43647(16) 0.038 Uani 0.33 1 d PDU A 1
CB53 C 0.24429(19) 0.1027(2) 0.48911(16) 0.038 Uani 0.33 1 d PDU A 1
CB54 C 0.1930(2) 0.1366(2) 0.52817(16) 0.040 Uani 0.33 1 d PDU A 1
CB55 C 0.1204(2) 0.1528(2) 0.50039(16) 0.049 Uani 0.33 1 d PDU A 1
CB56 C 0.0503(2) 0.2547(2) 0.46640(16) 0.043 Uani 0.33 1 d PDU A 1
CB57 C 0.0826(2) 0.2141(2) 0.51121(16) 0.037 Uani 0.33 1 d PDU A 1
CB58 C 0.1144(2) 0.2623(2) 0.55117(17) 0.035 Uani 0.33 1 d PDU A 1
CB59 C 0.1003(2) 0.3320(2) 0.53095(17) 0.041 Uani 0.33 1 d PDU A 1
CB60 C 0.0596(2) 0.3277(2) 0.47867(16) 0.043 Uani 0.33 1 d PDU A 1
CG01 C 0.51791(13) 0.28220(16) 0.56084(12) 0.028 Uani 0.30 1 d PDU B 2
CG02 C 0.58613(16) 0.31548(17) 0.53221(15) 0.029 Uani 0.30 1 d PDU B 2
CG03 C 0.60025(19) 0.38449(18) 0.55364(15) 0.036 Uani 0.30 1 d PDU B 2
CG04 C 0.5553(2) 0.39196(18) 0.60374(14) 0.034 Uani 0.30 1 d PDU B 2
CG05 C 0.5116(2) 0.32870(17) 0.61312(12) 0.027 Uani 0.30 1 d PDU B 2
CG06 C 0.53805(19) 0.21140(17) 0.57914(13) 0.031 Uani 0.30 1 d PDU B 2
CG07 C 0.5330(2) 0.18595(19) 0.63521(13) 0.040 Uani 0.30 1 d PDU B 2
CG08 C 0.5872(2) 0.12989(19) 0.64587(14) 0.040 Uani 0.30 1 d PDU B 2
CG09 C 0.6325(2) 0.1237(2) 0.59599(15) 0.037 Uani 0.30 1 d PDU B 2
CG10 C 0.60278(19) 0.17293(19) 0.55603(15) 0.033 Uani 0.30 1 d PDU B 2
CG11 C 0.64627(17) 0.27821(18) 0.50924(17) 0.032 Uani 0.30 1 d PDU B 2
CG12 C 0.65328(17) 0.20434(18) 0.51980(16) 0.037 Uani 0.30 1 d PDU B 2
CG13 C 0.73625(18) 0.19065(19) 0.52334(17) 0.039 Uani 0.30 1 d PDU B 2
CG14 C 0.77793(17) 0.2549(2) 0.51398(17) 0.031 Uani 0.30 1 d PDU B 2
CG15 C 0.72244(17) 0.30994(19) 0.50373(17) 0.035 Uani 0.30 1 d PDU B 2
CG16 C 0.67323(18) 0.41375(19) 0.54996(16) 0.038 Uani 0.30 1 d PDU B 2
CG17 C 0.73600(18) 0.3755(2) 0.52410(16) 0.041 Uani 0.30 1 d PDU B 2
CG18 C 0.80708(19) 0.3897(2) 0.55438(16) 0.041 Uani 0.30 1 d PDU B 2
CG19 C 0.7877(2) 0.4371(2) 0.59866(16) 0.043 Uani 0.30 1 d PDU B 2
CG20 C 0.70480(19) 0.4523(2) 0.59612(16) 0.034 Uani 0.30 1 d PDU B 2
CG21 C 0.5854(2) 0.4287(2) 0.64741(14) 0.035 Uani 0.30 1 d PDU B 2
CG22 C 0.6625(2) 0.4593(2) 0.64376(15) 0.031 Uani 0.30 1 d PDU B 2
CG23 C 0.70105(19) 0.4541(2) 0.69685(16) 0.039 Uani 0.30 1 d PDU B 2
CG24 C 0.6464(2) 0.4180(2) 0.73241(15) 0.040 Uani 0.30 1 d PDU B 2
CG25 C 0.5749(2) 0.4028(2) 0.70290(14) 0.037 Uani 0.30 1 d PDU B 2
CG26 C 0.5025(2) 0.30361(18) 0.66570(12) 0.032 Uani 0.30 1 d PDU B 2
CG27 C 0.5370(2) 0.34084(18) 0.71152(13) 0.026 Uani 0.30 1 d PDU B 2
CG28 C 0.5649(2) 0.2933(2) 0.75321(14) 0.033 Uani 0.30 1 d PDU B 2
CG29 C 0.5516(2) 0.22487(19) 0.73031(14) 0.043 Uani 0.30 1 d PDU B 2
CG30 C 0.5130(2) 0.23045(18) 0.67729(13) 0.042 Uani 0.30 1 d PDU B 2
CG31 C 0.8793(2) 0.2810(2) 0.72440(16) 0.041 Uani 0.30 1 d PDU B 2
CG32 C 0.8261(2) 0.2463(2) 0.76171(16) 0.043 Uani 0.30 1 d PDU B 2
CG33 C 0.8115(2) 0.1773(2) 0.74040(16) 0.045 Uani 0.30 1 d PDU B 2
CG34 C 0.8560(2) 0.1691(2) 0.69001(15) 0.043 Uani 0.30 1 d PDU B 2
CG35 C 0.8977(2) 0.2333(2) 0.68030(15) 0.042 Uani 0.30 1 d PDU B 2
CG36 C 0.8710(2) 0.3507(2) 0.71390(16) 0.044 Uani 0.30 1 d PDU B 2
CG37 C 0.8805(2) 0.3767(2) 0.65820(15) 0.049 Uani 0.30 1 d PDU B 2
CG38 C 0.8238(2) 0.4311(2) 0.64896(16) 0.042 Uani 0.30 1 d PDU B 2
CG39 C 0.7792(2) 0.4392(2) 0.69924(16) 0.044 Uani 0.30 1 d PDU B 2
CG40 C 0.8077(2) 0.3892(2) 0.73911(16) 0.049 Uani 0.30 1 d PDU B 2
CG41 C 0.76664(19) 0.2832(2) 0.78596(17) 0.046 Uani 0.30 1 d PDU B 2
CG42 C 0.75624(19) 0.3560(2) 0.77361(17) 0.051 Uani 0.30 1 d PDU B 2
CG43 C 0.6737(2) 0.3720(2) 0.77128(16) 0.049 Uani 0.30 1 d PDU B 2
CG44 C 0.63285(19) 0.3074(2) 0.78125(16) 0.036 Uani 0.30 1 d PDU B 2
CG45 C 0.68955(19) 0.2528(2) 0.79032(17) 0.037 Uani 0.30 1 d PDU B 2
CG46 C 0.7388(2) 0.1481(2) 0.74517(16) 0.044 Uani 0.30 1 d PDU B 2
CG47 C 0.6758(2) 0.1873(2) 0.77013(16) 0.049 Uani 0.30 1 d PDU B 2
CG48 C 0.6049(2) 0.1729(2) 0.73978(16) 0.044 Uani 0.30 1 d PDU B 2
CG49 C 0.6225(2) 0.1236(2) 0.69637(15) 0.039 Uani 0.30 1 d PDU B 2
CG50 C 0.7057(2) 0.1097(2) 0.69942(16) 0.040 Uani 0.30 1 d PDU B 2
CG51 C 0.8242(2) 0.1333(2) 0.64640(15) 0.042 Uani 0.30 1 d PDU B 2
CG52 C 0.7482(2) 0.1013(2) 0.65195(15) 0.039 Uani 0.30 1 d PDU B 2
CG53 C 0.71088(19) 0.1097(2) 0.59869(16) 0.040 Uani 0.30 1 d PDU B 2
CG54 C 0.76445(19) 0.1435(2) 0.56116(16) 0.042 Uani 0.30 1 d PDU B 2
CG55 C 0.8362(2) 0.1581(2) 0.59064(16) 0.042 Uani 0.30 1 d PDU B 2
CG56 C 0.9066(2) 0.2582(2) 0.62763(15) 0.041 Uani 0.30 1 d PDU B 2
CG57 C 0.8755(2) 0.2191(2) 0.58156(15) 0.039 Uani 0.30 1 d PDU B 2
CG58 C 0.8460(2) 0.2687(2) 0.54184(16) 0.037 Uani 0.30 1 d PDU B 2
CG59 C 0.8605(2) 0.3377(2) 0.56327(16) 0.044 Uani 0.30 1 d PDU B 2
CG60 C 0.8989(2) 0.3316(2) 0.61629(15) 0.046 Uani 0.30 1 d PDU B 2
CH01 C 0.43894(13) 0.28385(15) 0.52707(12) 0.028 Uani 0.30 1 d PDU B 2
CH02 C 0.4420(2) 0.23577(17) 0.47832(12) 0.029 Uani 0.30 1 d PDU B 2
CH03 C 0.3999(2) 0.17222(18) 0.48969(14) 0.036 Uani 0.30 1 d PDU B 2
CH04 C 0.35470(19) 0.18291(17) 0.53931(15) 0.034 Uani 0.30 1 d PDU B 2
CH05 C 0.36946(16) 0.25226(17) 0.55990(15) 0.027 Uani 0.30 1 d PDU B 2
CH06 C 0.41580(19) 0.35432(17) 0.50958(13) 0.031 Uani 0.30 1 d PDU B 2
CH07 C 0.3500(2) 0.39315(19) 0.53090(15) 0.040 Uani 0.30 1 d PDU B 2
CH08 C 0.3203(2) 0.44290(19) 0.49142(15) 0.040 Uani 0.30 1 d PDU B 2
CH09 C 0.3650(2) 0.4310(2) 0.44193(14) 0.037 Uani 0.30 1 d PDU B 2
CH10 C 0.4222(2) 0.37746(18) 0.45304(13) 0.033 Uani 0.30 1 d PDU B 2
CH11 C 0.4500(2) 0.25841(17) 0.42485(12) 0.032 Uani 0.30 1 d PDU B 2
CH12 C 0.4427(2) 0.33171(18) 0.41210(13) 0.037 Uani 0.30 1 d PDU B 2
CH13 C 0.4044(2) 0.33493(19) 0.35894(14) 0.039 Uani 0.30 1 d PDU B 2
CH14 C 0.3906(2) 0.2648(2) 0.33985(14) 0.031 Uani 0.30 1 d PDU B 2
CH15 C 0.4204(2) 0.21623(18) 0.38008(13) 0.035 Uani 0.30 1 d PDU B 2
CH16 C 0.3696(2) 0.1333(2) 0.44728(14) 0.038 Uani 0.30 1 d PDU B 2
CH17 C 0.3804(2) 0.1559(2) 0.39087(14) 0.041 Uani 0.30 1 d PDU B 2
CH18 C 0.3097(2) 0.1399(2) 0.36062(15) 0.041 Uani 0.30 1 d PDU B 2
CH19 C 0.2559(2) 0.1072(2) 0.39870(15) 0.043 Uani 0.30 1 d PDU B 2
CH20 C 0.2928(2) 0.1026(2) 0.45244(15) 0.034 Uani 0.30 1 d PDU B 2
CH21 C 0.28182(18) 0.15393(19) 0.54411(16) 0.035 Uani 0.30 1 d PDU B 2
CH22 C 0.24965(19) 0.1131(2) 0.49937(15) 0.031 Uani 0.30 1 d PDU B 2
CH23 C 0.1664(2) 0.1259(2) 0.49537(16) 0.039 Uani 0.30 1 d PDU B 2
CH24 C 0.14911(19) 0.1765(2) 0.53792(17) 0.040 Uani 0.30 1 d PDU B 2
CH25 C 0.21909(18) 0.19356(19) 0.56864(16) 0.037 Uani 0.30 1 d PDU B 2
CH26 C 0.30966(17) 0.29038(17) 0.58228(16) 0.032 Uani 0.30 1 d PDU B 2
CH27 C 0.23205(17) 0.26073(18) 0.58541(17) 0.026 Uani 0.30 1 d PDU B 2
CH28 C 0.17319(17) 0.31319(19) 0.57618(17) 0.033 Uani 0.30 1 d PDU B 2
CH29 C 0.21651(18) 0.37586(19) 0.56372(17) 0.043 Uani 0.30 1 d PDU B 2
CH30 C 0.29963(18) 0.36279(18) 0.56793(17) 0.042 Uani 0.30 1 d PDU B 2
CH31 C 0.0766(2) 0.2768(2) 0.36461(16) 0.041 Uani 0.30 1 d PDU B 2
CH32 C 0.0565(2) 0.3264(2) 0.40720(15) 0.043 Uani 0.30 1 d PDU B 2
CH33 C 0.0982(2) 0.3901(2) 0.39606(16) 0.045 Uani 0.30 1 d PDU B 2
CH34 C 0.1442(2) 0.3802(2) 0.34651(16) 0.043 Uani 0.30 1 d PDU B 2
CH35 C 0.1307(2) 0.3100(2) 0.32734(16) 0.042 Uani 0.30 1 d PDU B 2
CH36 C 0.0848(2) 0.2077(2) 0.37753(16) 0.044 Uani 0.30 1 d PDU B 2
CH37 C 0.1482(2) 0.1679(2) 0.35372(16) 0.049 Uani 0.30 1 d PDU B 2
CH38 C 0.1774(2) 0.1202(2) 0.39504(16) 0.042 Uani 0.30 1 d PDU B 2
CH39 C 0.1317(2) 0.1305(2) 0.44457(15) 0.044 Uani 0.30 1 d PDU B 2
CH40 C 0.0751(2) 0.1848(2) 0.43399(15) 0.049 Uani 0.30 1 d PDU B 2
CH41 C 0.0465(2) 0.3043(2) 0.46058(15) 0.046 Uani 0.30 1 d PDU B 2
CH42 C 0.0576(2) 0.2321(2) 0.47458(16) 0.051 Uani 0.30 1 d PDU B 2
CH43 C 0.0938(2) 0.2268(2) 0.52839(16) 0.049 Uani 0.30 1 d PDU B 2
CH44 C 0.1068(2) 0.2973(2) 0.54703(16) 0.036 Uani 0.30 1 d PDU B 2
CH45 C 0.0779(2) 0.3450(2) 0.50566(16) 0.037 Uani 0.30 1 d PDU B 2
CH46 C 0.1271(2) 0.4293(2) 0.43875(16) 0.044 Uani 0.30 1 d PDU B 2
CH47 C 0.1175(2) 0.4055(2) 0.49507(16) 0.049 Uani 0.30 1 d PDU B 2
CH48 C 0.1882(2) 0.4217(2) 0.52517(16) 0.044 Uani 0.30 1 d PDU B 2
CH49 C 0.24190(19) 0.4568(2) 0.48833(16) 0.039 Uani 0.30 1 d PDU B 2
CH50 C 0.2041(2) 0.4597(2) 0.43474(15) 0.040 Uani 0.30 1 d PDU B 2
CH51 C 0.2176(2) 0.4086(2) 0.34295(17) 0.042 Uani 0.30 1 d PDU B 2
CH52 C 0.2472(2) 0.4509(2) 0.38765(16) 0.039 Uani 0.30 1 d PDU B 2
CH53 C 0.3298(2) 0.4350(2) 0.39121(15) 0.040 Uani 0.30 1 d PDU B 2
CH54 C 0.3502(2) 0.3861(2) 0.34830(15) 0.042 Uani 0.30 1 d PDU B 2
CH55 C 0.2802(2) 0.3696(2) 0.31741(16) 0.042 Uani 0.30 1 d PDU B 2
CH56 C 0.19066(19) 0.2721(2) 0.30497(17) 0.041 Uani 0.30 1 d PDU B 2
CH57 C 0.2674(2) 0.3030(2) 0.29942(17) 0.039 Uani 0.30 1 d PDU B 2
CH58 C 0.32430(19) 0.2492(2) 0.31045(16) 0.037 Uani 0.30 1 d PDU B 2
CH59 C 0.2821(2) 0.1856(2) 0.32171(17) 0.044 Uani 0.30 1 d PDU B 2
CH60 C 0.1991(2) 0.1992(2) 0.31771(17) 0.046 Uani 0.30 1 d PDU B 2
CE01 C 0.5196(2) 0.2780(2) 0.56492(18) 0.035 Uani 0.22 1 d PDU C 3
CE02 C 0.5366(3) 0.2099(3) 0.5928(2) 0.037 Uani 0.22 1 d PDU C 3
CE03 C 0.5959(3) 0.1717(3) 0.5633(2) 0.041 Uani 0.22 1 d PDU C 3
CE04 C 0.6319(3) 0.2188(3) 0.5244(3) 0.035 Uani 0.22 1 d PDU C 3
CE05 C 0.5936(2) 0.2858(3) 0.5282(2) 0.030 Uani 0.22 1 d PDU C 3
CE06 C 0.5196(3) 0.3349(3) 0.60538(19) 0.034 Uani 0.22 1 d PDU C 3
CE07 C 0.5687(3) 0.3960(3) 0.6027(2) 0.036 Uani 0.22 1 d PDU C 3
CE08 C 0.5834(3) 0.4250(3) 0.6567(2) 0.043 Uani 0.22 1 d PDU C 3
CE09 C 0.5478(4) 0.3771(3) 0.6949(2) 0.043 Uani 0.22 1 d PDU C 3
CE10 C 0.5095(4) 0.3227(3) 0.6638(2) 0.041 Uani 0.22 1 d PDU C 3
CE11 C 0.5244(4) 0.1982(3) 0.6479(2) 0.046 Uani 0.22 1 d PDU C 3
CE12 C 0.5081(4) 0.2562(3) 0.6842(2) 0.050 Uani 0.22 1 d PDU C 3
CE13 C 0.5472(4) 0.2399(3) 0.7355(2) 0.045 Uani 0.22 1 d PDU C 3
CE14 C 0.5847(3) 0.1730(3) 0.7302(2) 0.043 Uani 0.22 1 d PDU C 3
CE15 C 0.5695(3) 0.1451(3) 0.6759(2) 0.043 Uani 0.22 1 d PDU C 3
CE16 C 0.6405(3) 0.1232(3) 0.5903(2) 0.042 Uani 0.22 1 d PDU C 3
CE17 C 0.6270(3) 0.1098(3) 0.6482(2) 0.045 Uani 0.22 1 d PDU C 3
CE18 C 0.7018(3) 0.0972(3) 0.6742(2) 0.045 Uani 0.22 1 d PDU C 3
CE19 C 0.7612(3) 0.1030(3) 0.6319(2) 0.041 Uani 0.22 1 d PDU C 3
CE20 C 0.7237(3) 0.1189(3) 0.5798(2) 0.037 Uani 0.22 1 d PDU C 3
CE21 C 0.7108(3) 0.2147(3) 0.5146(3) 0.033 Uani 0.22 1 d PDU C 3
CE22 C 0.7581(3) 0.1638(3) 0.5433(3) 0.038 Uani 0.22 1 d PDU C 3
CE23 C 0.8339(3) 0.1935(3) 0.5559(2) 0.037 Uani 0.22 1 d PDU C 3
CE24 C 0.8306(3) 0.2641(3) 0.5357(3) 0.045 Uani 0.22 1 d PDU C 3
CE25 C 0.7560(3) 0.2778(3) 0.5097(3) 0.040 Uani 0.22 1 d PDU C 3
CE26 C 0.6367(3) 0.3457(3) 0.5235(3) 0.037 Uani 0.22 1 d PDU C 3
CE27 C 0.7205(3) 0.3412(3) 0.5155(3) 0.030 Uani 0.22 1 d PDU C 3
CE28 C 0.7607(3) 0.3961(3) 0.5447(2) 0.033 Uani 0.22 1 d PDU C 3
CE29 C 0.6995(3) 0.4318(3) 0.5747(2) 0.040 Uani 0.22 1 d PDU C 3
CE30 C 0.6239(3) 0.4024(3) 0.5618(2) 0.042 Uani 0.22 1 d PDU C 3
CE31 C 0.8792(3) 0.2753(3) 0.7295(2) 0.046 Uani 0.22 1 d PDU C 3
CE32 C 0.8799(4) 0.3460(3) 0.7091(2) 0.045 Uani 0.22 1 d PDU C 3
CE33 C 0.8194(3) 0.3841(3) 0.7378(2) 0.045 Uani 0.22 1 d PDU C 3
CE34 C 0.7819(3) 0.3374(3) 0.7765(3) 0.047 Uani 0.22 1 d PDU C 3
CE35 C 0.8196(3) 0.2704(3) 0.7715(3) 0.043 Uani 0.22 1 d PDU C 3
CE36 C 0.8934(4) 0.2210(3) 0.6944(2) 0.046 Uani 0.22 1 d PDU C 3
CE37 C 0.8474(3) 0.1580(3) 0.6991(2) 0.040 Uani 0.22 1 d PDU C 3
CE38 C 0.8322(3) 0.1320(3) 0.6441(2) 0.040 Uani 0.22 1 d PDU C 3
CE39 C 0.8693(3) 0.1787(3) 0.6052(2) 0.038 Uani 0.22 1 d PDU C 3
CE40 C 0.9066(4) 0.2339(3) 0.6363(2) 0.044 Uani 0.22 1 d PDU C 3
CE41 C 0.8927(4) 0.3581(3) 0.6540(2) 0.050 Uani 0.22 1 d PDU C 3
CE42 C 0.9049(4) 0.3007(3) 0.6165(2) 0.052 Uani 0.22 1 d PDU C 3
CE43 C 0.8682(3) 0.3159(3) 0.5641(2) 0.044 Uani 0.22 1 d PDU C 3
CE44 C 0.8311(3) 0.3831(3) 0.5700(2) 0.041 Uani 0.22 1 d PDU C 3
CE45 C 0.8459(3) 0.4090(3) 0.6250(2) 0.046 Uani 0.22 1 d PDU C 3
CE46 C 0.7760(3) 0.4332(3) 0.7106(2) 0.048 Uani 0.22 1 d PDU C 3
CE47 C 0.7892(3) 0.4457(3) 0.6524(2) 0.051 Uani 0.22 1 d PDU C 3
CE48 C 0.7142(3) 0.4575(4) 0.6265(2) 0.046 Uani 0.22 1 d PDU C 3
CE49 C 0.6541(3) 0.4549(3) 0.6684(2) 0.046 Uani 0.22 1 d PDU C 3
CE50 C 0.6927(3) 0.4381(3) 0.7200(2) 0.044 Uani 0.22 1 d PDU C 3
CE51 C 0.7028(3) 0.3414(3) 0.7848(3) 0.049 Uani 0.22 1 d PDU C 3
CE52 C 0.6575(3) 0.3947(3) 0.7573(3) 0.049 Uani 0.22 1 d PDU C 3
CE53 C 0.5836(3) 0.3620(3) 0.7441(2) 0.047 Uani 0.22 1 d PDU C 3
CE54 C 0.5829(3) 0.2918(3) 0.7653(3) 0.051 Uani 0.22 1 d PDU C 3
CE55 C 0.6574(3) 0.2786(3) 0.7914(3) 0.053 Uani 0.22 1 d PDU C 3
CE56 C 0.7759(3) 0.2108(3) 0.7757(3) 0.045 Uani 0.22 1 d PDU C 3
CE57 C 0.6929(3) 0.2151(3) 0.7866(3) 0.044 Uani 0.22 1 d PDU C 3
CE58 C 0.6552(3) 0.1604(3) 0.7553(2) 0.039 Uani 0.22 1 d PDU C 3
CE59 C 0.7157(3) 0.1226(3) 0.7262(2) 0.040 Uani 0.22 1 d PDU C 3
CE60 C 0.7909(3) 0.1530(3) 0.7391(2) 0.044 Uani 0.22 1 d PDU C 3
CF01 C 0.4428(2) 0.2781(2) 0.52873(18) 0.035 Uani 0.22 1 d PDU C 3
CF02 C 0.3703(2) 0.2760(3) 0.5636(3) 0.037 Uani 0.22 1 d PDU C 3
CF03 C 0.3328(3) 0.3433(3) 0.5650(3) 0.041 Uani 0.22 1 d PDU C 3
CF04 C 0.3690(3) 0.3862(3) 0.5233(2) 0.035 Uani 0.22 1 d PDU C 3
CF05 C 0.4303(3) 0.3469(3) 0.49645(19) 0.030 Uani 0.22 1 d PDU C 3
CF06 C 0.4425(3) 0.2209(3) 0.48825(19) 0.034 Uani 0.22 1 d PDU C 3
CF07 C 0.4516(4) 0.2281(3) 0.4293(2) 0.036 Uani 0.22 1 d PDU C 3
CF08 C 0.4155(4) 0.1713(3) 0.3997(2) 0.043 Uani 0.22 1 d PDU C 3
CF09 C 0.3784(3) 0.1297(3) 0.4414(2) 0.043 Uani 0.22 1 d PDU C 3
CF10 C 0.3954(3) 0.1595(3) 0.4949(2) 0.041 Uani 0.22 1 d PDU C 3
CF11 C 0.3256(3) 0.2171(3) 0.5698(3) 0.046 Uani 0.22 1 d PDU C 3
CF12 C 0.3407(3) 0.1563(3) 0.5362(2) 0.050 Uani 0.22 1 d PDU C 3
CF13 C 0.2651(3) 0.1255(3) 0.5254(2) 0.045 Uani 0.22 1 d PDU C 3
CF14 C 0.2061(3) 0.1664(3) 0.5531(3) 0.043 Uani 0.22 1 d PDU C 3
CF15 C 0.2432(3) 0.2231(3) 0.5821(3) 0.043 Uani 0.22 1 d PDU C 3
CF16 C 0.2541(3) 0.3490(3) 0.5750(3) 0.042 Uani 0.22 1 d PDU C 3
CF17 C 0.2079(3) 0.2872(3) 0.5842(3) 0.045 Uani 0.22 1 d PDU C 3
CF18 C 0.1324(3) 0.2975(3) 0.5585(3) 0.045 Uani 0.22 1 d PDU C 3
CF19 C 0.1325(3) 0.3658(3) 0.5337(3) 0.041 Uani 0.22 1 d PDU C 3
CF20 C 0.2076(3) 0.3982(3) 0.5440(3) 0.037 Uani 0.22 1 d PDU C 3
CF21 C 0.3248(3) 0.4327(3) 0.4940(2) 0.033 Uani 0.22 1 d PDU C 3
CF22 C 0.2417(3) 0.4388(3) 0.5043(2) 0.038 Uani 0.22 1 d PDU C 3
CF23 C 0.2016(3) 0.4517(3) 0.4526(2) 0.037 Uani 0.22 1 d PDU C 3
CF24 C 0.2620(3) 0.4519(3) 0.4108(2) 0.045 Uani 0.22 1 d PDU C 3
CF25 C 0.3380(3) 0.4411(3) 0.4356(2) 0.040 Uani 0.22 1 d PDU C 3
CF26 C 0.4413(4) 0.3535(3) 0.44055(19) 0.037 Uani 0.22 1 d PDU C 3
CF27 C 0.3931(3) 0.4011(3) 0.4093(2) 0.030 Uani 0.22 1 d PDU C 3
CF28 C 0.3768(3) 0.3737(3) 0.3551(2) 0.033 Uani 0.22 1 d PDU C 3
CF29 C 0.4130(4) 0.3058(3) 0.3543(2) 0.040 Uani 0.22 1 d PDU C 3
CF30 C 0.4531(4) 0.2932(3) 0.4060(2) 0.042 Uani 0.22 1 d PDU C 3
CF31 C 0.0819(4) 0.2709(3) 0.3653(2) 0.046 Uani 0.22 1 d PDU C 3
CF32 C 0.1405(3) 0.2726(3) 0.3222(3) 0.045 Uani 0.22 1 d PDU C 3
CF33 C 0.1775(3) 0.2052(3) 0.3201(3) 0.045 Uani 0.22 1 d PDU C 3
CF34 C 0.1420(3) 0.1616(3) 0.3618(3) 0.047 Uani 0.22 1 d PDU C 3
CF35 C 0.0831(4) 0.2024(3) 0.3897(2) 0.043 Uani 0.22 1 d PDU C 3
CF36 C 0.0697(4) 0.3283(3) 0.3976(2) 0.046 Uani 0.22 1 d PDU C 3
CF37 C 0.0566(4) 0.3207(3) 0.4563(2) 0.040 Uani 0.22 1 d PDU C 3
CF38 C 0.0952(3) 0.3775(3) 0.4845(2) 0.040 Uani 0.22 1 d PDU C 3
CF39 C 0.1310(3) 0.4208(3) 0.4428(2) 0.038 Uani 0.22 1 d PDU C 3
CF40 C 0.1153(3) 0.3905(3) 0.3891(2) 0.044 Uani 0.22 1 d PDU C 3
CF41 C 0.1837(3) 0.3317(3) 0.3142(3) 0.050 Uani 0.22 1 d PDU C 3
CF42 C 0.1722(3) 0.3918(3) 0.3490(3) 0.052 Uani 0.22 1 d PDU C 3
CF43 C 0.2465(3) 0.4250(3) 0.3594(2) 0.044 Uani 0.22 1 d PDU C 3
CF44 C 0.3049(3) 0.3838(3) 0.3312(2) 0.041 Uani 0.22 1 d PDU C 3
CF45 C 0.2667(3) 0.3266(3) 0.3034(3) 0.046 Uani 0.22 1 d PDU C 3
CF46 C 0.2559(3) 0.2001(3) 0.3091(3) 0.048 Uani 0.22 1 d PDU C 3
CF47 C 0.3017(3) 0.2626(3) 0.3012(3) 0.051 Uani 0.22 1 d PDU C 3
CF48 C 0.3772(3) 0.2520(3) 0.3268(3) 0.046 Uani 0.22 1 d PDU C 3
CF49 C 0.3795(3) 0.1827(3) 0.3500(2) 0.046 Uani 0.22 1 d PDU C 3
CF50 C 0.3036(3) 0.1516(3) 0.3398(3) 0.044 Uani 0.22 1 d PDU C 3
CF51 C 0.1875(3) 0.1160(3) 0.3912(2) 0.049 Uani 0.22 1 d PDU C 3
CF52 C 0.2699(3) 0.1098(3) 0.3788(2) 0.049 Uani 0.22 1 d PDU C 3
CF53 C 0.3077(3) 0.0988(3) 0.4316(2) 0.047 Uani 0.22 1 d PDU C 3
CF54 C 0.2493(3) 0.0966(3) 0.4747(2) 0.051 Uani 0.22 1 d PDU C 3
CF55 C 0.1734(3) 0.1066(3) 0.4496(2) 0.053 Uani 0.22 1 d PDU C 3
CF56 C 0.0717(4) 0.1954(3) 0.4454(2) 0.045 Uani 0.22 1 d PDU C 3
CF57 C 0.1178(3) 0.1456(3) 0.4761(2) 0.044 Uani 0.22 1 d PDU C 3
CF58 C 0.1339(3) 0.1757(3) 0.5296(2) 0.039 Uani 0.22 1 d PDU C 3
CF59 C 0.0968(3) 0.2433(3) 0.5314(2) 0.040 Uani 0.22 1 d PDU C 3
CF60 C 0.0572(4) 0.2556(3) 0.4796(2) 0.044 Uani 0.22 1 d PDU C 3
CC01 C 0.5228(3) 0.2721(3) 0.5609(2) 0.036 Uani 0.15 1 d PDU D 4
CC02 C 0.5955(3) 0.2560(3) 0.5286(3) 0.036 Uani 0.15 1 d PDU D 4
CC03 C 0.6395(4) 0.3186(3) 0.5174(3) 0.040 Uani 0.15 1 d PDU D 4
CC04 C 0.6074(4) 0.3735(3) 0.5512(3) 0.046 Uani 0.15 1 d PDU D 4
CC05 C 0.5428(4) 0.3460(3) 0.5829(3) 0.039 Uani 0.15 1 d PDU D 4
CC06 C 0.5157(4) 0.2257(3) 0.6088(2) 0.039 Uani 0.15 1 d PDU D 4
CC07 C 0.5082(4) 0.2482(3) 0.6655(3) 0.039 Uani 0.15 1 d PDU D 4
CC08 C 0.5373(4) 0.1968(3) 0.7037(3) 0.036 Uani 0.15 1 d PDU D 4
CC09 C 0.5698(4) 0.1425(3) 0.6697(3) 0.045 Uani 0.15 1 d PDU D 4
CC10 C 0.5569(4) 0.1604(3) 0.6124(3) 0.034 Uani 0.15 1 d PDU D 4
CC11 C 0.6336(4) 0.1933(3) 0.5316(3) 0.037 Uani 0.15 1 d PDU D 4
CC12 C 0.6116(4) 0.1431(3) 0.5733(3) 0.041 Uani 0.15 1 d PDU D 4
CC13 C 0.6836(4) 0.1096(4) 0.5898(3) 0.037 Uani 0.15 1 d PDU D 4
CC14 C 0.7470(4) 0.1383(4) 0.5576(3) 0.040 Uani 0.15 1 d PDU D 4
CC15 C 0.7164(4) 0.1896(4) 0.5199(3) 0.038 Uani 0.15 1 d PDU D 4
CC16 C 0.7185(3) 0.3155(4) 0.5085(3) 0.043 Uani 0.15 1 d PDU D 4
CC17 C 0.7581(4) 0.2492(4) 0.5097(3) 0.048 Uani 0.15 1 d PDU D 4
CC18 C 0.8341(4) 0.2594(4) 0.5346(3) 0.045 Uani 0.15 1 d PDU D 4
CC19 C 0.8411(4) 0.3324(4) 0.5483(3) 0.039 Uani 0.15 1 d PDU D 4
CC20 C 0.7698(4) 0.3675(4) 0.5321(3) 0.037 Uani 0.15 1 d PDU D 4
CC21 C 0.6560(4) 0.4227(4) 0.5737(3) 0.045 Uani 0.15 1 d PDU D 4
CC22 C 0.7394(4) 0.4193(4) 0.5644(3) 0.045 Uani 0.15 1 d PDU D 4
CC23 C 0.7804(4) 0.4410(4) 0.6138(3) 0.043 Uani 0.15 1 d PDU D 4
CC24 C 0.7200(4) 0.4558(4) 0.6539(3) 0.047 Uani 0.15 1 d PDU D 4
CC25 C 0.6434(4) 0.4456(4) 0.6298(3) 0.048 Uani 0.15 1 d PDU D 4
CC26 C 0.5307(4) 0.3679(3) 0.6361(3) 0.043 Uani 0.15 1 d PDU D 4
CC27 C 0.5841(4) 0.4175(4) 0.6606(3) 0.043 Uani 0.15 1 d PDU D 4
CC28 C 0.5968(4) 0.4026(4) 0.7184(3) 0.039 Uani 0.15 1 d PDU D 4
CC29 C 0.5539(4) 0.3389(4) 0.7281(3) 0.037 Uani 0.15 1 d PDU D 4
CC30 C 0.5128(4) 0.3176(3) 0.6787(3) 0.043 Uani 0.15 1 d PDU D 4
CC31 C 0.8799(4) 0.2753(4) 0.7286(3) 0.045 Uani 0.15 1 d PDU D 4
CC32 C 0.8218(4) 0.2921(4) 0.7699(3) 0.044 Uani 0.15 1 d PDU D 4
CC33 C 0.7773(4) 0.2298(4) 0.7812(3) 0.041 Uani 0.15 1 d PDU D 4
CC34 C 0.8082(4) 0.1743(4) 0.7472(3) 0.045 Uani 0.15 1 d PDU D 4
CC35 C 0.8719(4) 0.2027(4) 0.7150(3) 0.045 Uani 0.15 1 d PDU D 4
CC36 C 0.8991(4) 0.3230(4) 0.6887(3) 0.043 Uani 0.15 1 d PDU D 4
CC37 C 0.9111(4) 0.3001(4) 0.6323(3) 0.041 Uani 0.15 1 d PDU D 4
CC38 C 0.8790(4) 0.3522(4) 0.5957(3) 0.040 Uani 0.15 1 d PDU D 4
CC39 C 0.8474(4) 0.4074(4) 0.6294(3) 0.049 Uani 0.15 1 d PDU D 4
CC40 C 0.8594(4) 0.3893(4) 0.6868(3) 0.042 Uani 0.15 1 d PDU D 4
CC41 C 0.7847(4) 0.3553(4) 0.7683(3) 0.050 Uani 0.15 1 d PDU D 4
CC42 C 0.8029(4) 0.4046(4) 0.7251(3) 0.048 Uani 0.15 1 d PDU D 4
CC43 C 0.7323(4) 0.4405(4) 0.7086(3) 0.039 Uani 0.15 1 d PDU D 4
CC44 C 0.6696(4) 0.4115(4) 0.7412(3) 0.039 Uani 0.15 1 d PDU D 4
CC45 C 0.7014(4) 0.3593(4) 0.7778(3) 0.044 Uani 0.15 1 d PDU D 4
CC46 C 0.6987(4) 0.2338(4) 0.7911(3) 0.039 Uani 0.15 1 d PDU D 4
CC47 C 0.6593(4) 0.3003(4) 0.7889(3) 0.046 Uani 0.15 1 d PDU D 4
CC48 C 0.5835(4) 0.2900(4) 0.7636(3) 0.048 Uani 0.15 1 d PDU D 4
CC49 C 0.5741(4) 0.2169(4) 0.7513(3) 0.039 Uani 0.15 1 d PDU D 4
CC50 C 0.6463(4) 0.1829(4) 0.7673(3) 0.035 Uani 0.15 1 d PDU D 4
CC51 C 0.7584(4) 0.1267(4) 0.7241(3) 0.043 Uani 0.15 1 d PDU D 4
CC52 C 0.6756(4) 0.1297(4) 0.7360(3) 0.043 Uani 0.15 1 d PDU D 4
CC53 C 0.6373(4) 0.1096(4) 0.6851(3) 0.042 Uani 0.15 1 d PDU D 4
CC54 C 0.6956(4) 0.0922(4) 0.6441(3) 0.049 Uani 0.15 1 d PDU D 4
CC55 C 0.7720(4) 0.1020(4) 0.6685(3) 0.047 Uani 0.15 1 d PDU D 4
CC56 C 0.8830(4) 0.1813(4) 0.6616(3) 0.048 Uani 0.15 1 d PDU D 4
CC57 C 0.8321(4) 0.1290(4) 0.6380(3) 0.045 Uani 0.15 1 d PDU D 4
CC58 C 0.8195(4) 0.1473(4) 0.5807(3) 0.039 Uani 0.15 1 d PDU D 4
CC59 C 0.8636(4) 0.2100(4) 0.5696(3) 0.041 Uani 0.15 1 d PDU D 4
CC60 C 0.9040(4) 0.2309(4) 0.6194(3) 0.049 Uani 0.15 1 d PDU D 4
CD01 C 0.4445(3) 0.2743(3) 0.5264(2) 0.036 Uani 0.15 1 d PDU D 4
CD02 C 0.4232(4) 0.2050(3) 0.5024(3) 0.036 Uani 0.15 1 d PDU D 4
CD03 C 0.3601(4) 0.1733(3) 0.5332(3) 0.040 Uani 0.15 1 d PDU D 4
CD04 C 0.3287(4) 0.2250(3) 0.5703(3) 0.046 Uani 0.15 1 d PDU D 4
CD05 C 0.3719(3) 0.2890(3) 0.5633(3) 0.039 Uani 0.15 1 d PDU D 4
CD06 C 0.4464(4) 0.3282(3) 0.4833(2) 0.039 Uani 0.15 1 d PDU D 4
CD07 C 0.4035(4) 0.3928(3) 0.4840(3) 0.039 Uani 0.15 1 d PDU D 4
CD08 C 0.3890(4) 0.4189(3) 0.4291(3) 0.036 Uani 0.15 1 d PDU D 4
CD09 C 0.4194(4) 0.3665(4) 0.3926(3) 0.045 Uani 0.15 1 d PDU D 4
CD10 C 0.4546(4) 0.3120(3) 0.4254(3) 0.034 Uani 0.15 1 d PDU D 4
CD11 C 0.4309(4) 0.1900(3) 0.4471(3) 0.037 Uani 0.15 1 d PDU D 4
CD12 C 0.4504(4) 0.2443(3) 0.4080(3) 0.041 Uani 0.15 1 d PDU D 4
CD13 C 0.4086(4) 0.2273(4) 0.3578(3) 0.037 Uani 0.15 1 d PDU D 4
CD14 C 0.3664(4) 0.1632(4) 0.3665(3) 0.040 Uani 0.15 1 d PDU D 4
CD15 C 0.3808(4) 0.1385(4) 0.4219(3) 0.038 Uani 0.15 1 d PDU D 4
CD16 C 0.3111(4) 0.1258(4) 0.5089(3) 0.043 Uani 0.15 1 d PDU D 4
CD17 C 0.3220(4) 0.1075(4) 0.4516(3) 0.048 Uani 0.15 1 d PDU D 4
CD18 C 0.2456(4) 0.0983(4) 0.4270(3) 0.045 Uani 0.15 1 d PDU D 4
CD19 C 0.1879(4) 0.1107(4) 0.4695(3) 0.039 Uani 0.15 1 d PDU D 4
CD20 C 0.2281(4) 0.1275(4) 0.5206(3) 0.037 Uani 0.15 1 d PDU D 4
CD21 C 0.2501(3) 0.2264(4) 0.5812(3) 0.045 Uani 0.15 1 d PDU D 4
CD22 C 0.1982(4) 0.1767(4) 0.5554(3) 0.045 Uani 0.15 1 d PDU D 4
CD23 C 0.1246(4) 0.2103(4) 0.5425(3) 0.043 Uani 0.15 1 d PDU D 4
CD24 C 0.1337(4) 0.2818(4) 0.5602(3) 0.047 Uani 0.15 1 d PDU D 4
CD25 C 0.2101(4) 0.2924(4) 0.5844(3) 0.048 Uani 0.15 1 d PDU D 4
CD26 C 0.3338(4) 0.3516(3) 0.5653(3) 0.043 Uani 0.15 1 d PDU D 4
CD27 C 0.2503(4) 0.3530(4) 0.5750(3) 0.043 Uani 0.15 1 d PDU D 4
CD28 C 0.2140(4) 0.4081(4) 0.5438(3) 0.039 Uani 0.15 1 d PDU D 4
CD29 C 0.2766(4) 0.4388(4) 0.5120(3) 0.037 Uani 0.15 1 d PDU D 4
CD30 C 0.3500(4) 0.4053(3) 0.5252(3) 0.043 Uani 0.15 1 d PDU D 4
CD31 C 0.0805(4) 0.2838(4) 0.3662(3) 0.045 Uani 0.15 1 d PDU D 4
CD32 C 0.0865(4) 0.3554(4) 0.3839(3) 0.044 Uani 0.15 1 d PDU D 4
CD33 C 0.1484(4) 0.3879(4) 0.3527(3) 0.041 Uani 0.15 1 d PDU D 4
CD34 C 0.1809(4) 0.3365(4) 0.3155(3) 0.045 Uani 0.15 1 d PDU D 4
CD35 C 0.1389(4) 0.2723(4) 0.3241(3) 0.045 Uani 0.15 1 d PDU D 4
CD36 C 0.0639(4) 0.2328(4) 0.4039(3) 0.043 Uani 0.15 1 d PDU D 4
CD37 C 0.1040(4) 0.1666(4) 0.4013(3) 0.041 Uani 0.15 1 d PDU D 4
CD38 C 0.1189(4) 0.1433(4) 0.4571(3) 0.040 Uani 0.15 1 d PDU D 4
CD39 C 0.0871(4) 0.1949(4) 0.4942(3) 0.049 Uani 0.15 1 d PDU D 4
CD40 C 0.0531(4) 0.2502(4) 0.4615(3) 0.042 Uani 0.15 1 d PDU D 4
CD41 C 0.0761(4) 0.3718(4) 0.4385(3) 0.050 Uani 0.15 1 d PDU D 4
CD42 C 0.0606(4) 0.3179(4) 0.4786(3) 0.048 Uani 0.15 1 d PDU D 4
CD43 C 0.0999(4) 0.3342(4) 0.5298(3) 0.039 Uani 0.15 1 d PDU D 4
CD44 C 0.1415(4) 0.3986(4) 0.5207(3) 0.039 Uani 0.15 1 d PDU D 4
CD45 C 0.1271(4) 0.4219(4) 0.4648(3) 0.044 Uani 0.15 1 d PDU D 4
CD46 C 0.1961(4) 0.4360(4) 0.3772(3) 0.039 Uani 0.15 1 d PDU D 4
CD47 C 0.1857(4) 0.4528(4) 0.4350(3) 0.046 Uani 0.15 1 d PDU D 4
CD48 C 0.2622(4) 0.4624(4) 0.4594(3) 0.048 Uani 0.15 1 d PDU D 4
CD49 C 0.3207(4) 0.4527(4) 0.4169(3) 0.039 Uani 0.15 1 d PDU D 4
CD50 C 0.2793(4) 0.4350(4) 0.3666(3) 0.035 Uani 0.15 1 d PDU D 4
CD51 C 0.2599(4) 0.3353(4) 0.3058(3) 0.043 Uani 0.15 1 d PDU D 4
CD52 C 0.3099(4) 0.3871(4) 0.3308(3) 0.043 Uani 0.15 1 d PDU D 4
CD53 C 0.3815(4) 0.3508(4) 0.3444(3) 0.042 Uani 0.15 1 d PDU D 4
CD54 C 0.3758(4) 0.2794(4) 0.3265(3) 0.049 Uani 0.15 1 d PDU D 4
CD55 C 0.2999(4) 0.2693(4) 0.3015(3) 0.047 Uani 0.15 1 d PDU D 4
CD56 C 0.1773(4) 0.2099(4) 0.3221(3) 0.048 Uani 0.15 1 d PDU D 4
CD57 C 0.2601(4) 0.2084(4) 0.3099(3) 0.045 Uani 0.15 1 d PDU D 4
CD58 C 0.2943(4) 0.1535(4) 0.3428(3) 0.039 Uani 0.15 1 d PDU D 4
CD59 C 0.2320(4) 0.1213(4) 0.3742(3) 0.041 Uani 0.15 1 d PDU D 4
CD60 C 0.1590(4) 0.1554(4) 0.3610(3) 0.049 Uani 0.15 1 d PDU D 4
N41 N 0.6716(5) 0.1465(5) 0.3040(3) 0.136(4) Uani 1 1 d DU . .
C41 C 0.7188(4) 0.0840(5) 0.3136(4) 0.098(3) Uani 1 1 d DU . .
H41A H 0.7235 0.0573 0.2792 0.147 Uiso 1 1 calc R . .
H41B H 0.7716 0.0974 0.3258 0.147 Uiso 1 1 calc R . .
C42 C 0.5952(4) 0.1166(5) 0.2857(3) 0.102(3) Uani 1 1 d DU . .
H42A H 0.6039 0.0865 0.2535 0.153 Uiso 1 1 calc R . .
H42B H 0.5602 0.1546 0.2744 0.153 Uiso 1 1 calc R . .
C43 C 0.6640(5) 0.1837(4) 0.3492(4) 0.100(3) Uani 1 1 d DU . .
H43A H 0.6280 0.2224 0.3418 0.149 Uiso 1 1 calc R . .
H43B H 0.7152 0.2037 0.3588 0.149 Uiso 1 1 calc R . .
C44 C 0.6814(4) 0.0413(4) 0.3561(3) 0.088(2) Uani 1 1 d DU . .
H44A H 0.6655 -0.0032 0.3395 0.132 Uiso 1 1 calc R . .
H44B H 0.7199 0.0310 0.3852 0.132 Uiso 1 1 calc R . .
C45 C 0.5547(4) 0.0729(5) 0.3332(3) 0.084(2) Uani 1 1 d DU . .
H45A H 0.5056 0.0950 0.3451 0.126 Uiso 1 1 calc R . .
H45B H 0.5434 0.0253 0.3207 0.126 Uiso 1 1 calc R . .
C46 C 0.6326(4) 0.1411(4) 0.4001(3) 0.079(2) Uani 1 1 d DU . .
H46A H 0.6724 0.1391 0.4294 0.119 Uiso 1 1 calc R . .
H46B H 0.5852 0.1631 0.4152 0.119 Uiso 1 1 calc R . .
N42 N 0.6152(3) 0.0726(3) 0.3806(2) 0.083(2) Uani 1 1 d DU . .
C47 C 0.5746(6) 0.0313(5) 0.4236(4) 0.162(6) Uani 1 1 d DU . .
H47A H 0.5284 0.0564 0.4361 0.242 Uiso 1 1 calc R . .
H47B H 0.6097 0.0239 0.4547 0.242 Uiso 1 1 calc R . .
H47C H 0.5590 -0.0134 0.4083 0.242 Uiso 1 1 calc R . .
N51 N 0.6734(5) 0.5340(4) 0.3947(4) 0.069(3) Uani 0.50 1 d PDU E 1
C51 C 0.7241(5) 0.5251(5) 0.3464(4) 0.057(3) Uani 0.50 1 d PDU E 1
H51A H 0.7266 0.5689 0.3254 0.086 Uiso 0.50 1 calc PR E 1
H51B H 0.7773 0.5130 0.3584 0.086 Uiso 0.50 1 calc PR E 1
C52 C 0.5970(5) 0.5530(4) 0.3690(4) 0.063(3) Uani 0.50 1 d PDU E 1
H52A H 0.6040 0.5944 0.3457 0.094 Uiso 0.50 1 calc PR E 1
H52B H 0.5593 0.5647 0.3982 0.094 Uiso 0.50 1 calc PR E 1
C53 C 0.6683(6) 0.4764(4) 0.4236(3) 0.057(3) Uani 0.50 1 d PDU E 1
H53A H 0.6305 0.4834 0.4537 0.086 Uiso 0.50 1 calc PR E 1
H53B H 0.7195 0.4668 0.4406 0.086 Uiso 0.50 1 calc PR E 1
C54 C 0.6926(5) 0.4698(5) 0.3113(4) 0.063(4) Uani 0.50 1 d PDU E 1
H54A H 0.6777 0.4899 0.2755 0.094 Uiso 0.50 1 calc PR E 1
H54B H 0.7341 0.4354 0.3045 0.094 Uiso 0.50 1 calc PR E 1
C55 C 0.5628(4) 0.4916(5) 0.3326(4) 0.041(3) Uani 0.50 1 d PDU E 1
H55A H 0.5138 0.4739 0.3485 0.062 Uiso 0.50 1 calc PR E 1
H55B H 0.5529 0.5072 0.2946 0.062 Uiso 0.50 1 calc PR E 1
C56 C 0.6426(5) 0.4111(4) 0.3887(4) 0.042(3) Uani 0.50 1 d PDU E 1
H56A H 0.6845 0.3761 0.3883 0.064 Uiso 0.50 1 calc PR E 1
H56B H 0.5954 0.3900 0.4047 0.064 Uiso 0.50 1 calc PR E 1
N52 N 0.6272(4) 0.4353(3) 0.3339(2) 0.048(2) Uani 0.50 1 d PDU E 1
C57 C 0.5924(5) 0.3794(5) 0.2997(4) 0.056(3) Uani 0.50 1 d PDU E 1
H57A H 0.6266 0.3390 0.3000 0.084 Uiso 0.50 1 calc PR E 1
H57B H 0.5861 0.3959 0.2619 0.084 Uiso 0.50 1 calc PR E 1
H57C H 0.5415 0.3666 0.3147 0.084 Uiso 0.50 1 calc PR E 1
N61 N 0.6884(5) 0.4370(5) 0.2964(3) 0.059(3) Uani 0.50 1 d PDU F 2
C61 C 0.6204(5) 0.4767(6) 0.2774(3) 0.065(3) Uani 0.50 1 d PDU F 2
H61A H 0.6373 0.5141 0.2524 0.078 Uiso 0.50 1 calc PR F 2
H61B H 0.5847 0.4460 0.2569 0.078 Uiso 0.50 1 calc PR F 2
C62 C 0.7345(5) 0.4909(6) 0.3266(4) 0.072(4) Uani 0.50 1 d PDU F 2
H62A H 0.7445 0.5305 0.3019 0.086 Uiso 0.50 1 calc PR F 2
H62B H 0.7853 0.4712 0.3375 0.086 Uiso 0.50 1 calc PR F 2
C63 C 0.6677(6) 0.3856(4) 0.3290(4) 0.050(3) Uani 0.50 1 d PDU F 2
H63A H 0.7151 0.3637 0.3440 0.060 Uiso 0.50 1 calc PR F 2
H63B H 0.6399 0.3504 0.3070 0.060 Uiso 0.50 1 calc PR F 2
C64 C 0.5799(7) 0.5063(8) 0.3252(4) 0.149(13) Uani 0.50 1 d PDU F 2
H64A H 0.5844 0.5572 0.3237 0.179 Uiso 0.50 1 calc PR F 2
H64B H 0.5240 0.4945 0.3227 0.179 Uiso 0.50 1 calc PR F 2
C65 C 0.6902(6) 0.5176(7) 0.3800(5) 0.078(5) Uani 0.50 1 d PDU F 2
H65A H 0.7179 0.5033 0.4138 0.094 Uiso 0.50 1 calc PR F 2
H65B H 0.6855 0.5686 0.3797 0.094 Uiso 0.50 1 calc PR F 2
C66 C 0.6136(8) 0.4087(4) 0.3784(5) 0.095(7) Uani 0.50 1 d PDU F 2
H66A H 0.5613 0.3881 0.3745 0.114 Uiso 0.50 1 calc PR F 2
H66B H 0.6361 0.3934 0.4138 0.114 Uiso 0.50 1 calc PR F 2
N62 N 0.6089(3) 0.4829(3) 0.3765(2) 0.0195(13) Uani 0.50 1 d PDU F 2
C67 C 0.5692(5) 0.5106(5) 0.4263(3) 0.047(2) Uani 0.50 1 d PDU F 2
H67A H 0.5897 0.4876 0.4590 0.070 Uiso 0.50 1 calc PR F 2
H67B H 0.5132 0.5020 0.4235 0.070 Uiso 0.50 1 calc PR F 2
H67C H 0.5785 0.5604 0.4290 0.070 Uiso 0.50 1 calc PR F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0451(8) 0.0701(11) 0.0299(8) -0.0070(7) 0.0008(6) 0.0004(7)
S2 0.0445(7) 0.0555(10) 0.0389(9) 0.0000(7) 0.0072(6) 0.0022(6)
S3 0.0541(9) 0.0636(11) 0.0316(9) -0.0003(7) -0.0050(6) 0.0009(7)
S4 0.0392(7) 0.0522(9) 0.0370(8) 0.0025(7) 0.0080(5) -0.0016(6)
S5 0.0942(13) 0.0616(11) 0.0402(10) -0.0124(8) 0.0213(9) -0.0215(10)
S6 0.0638(9) 0.0449(9) 0.0447(10) 0.0020(7) 0.0124(7) -0.0100(7)
S7 0.0890(12) 0.0494(10) 0.0528(12) 0.0165(8) 0.0160(9) -0.0023(9)
S8 0.0591(8) 0.0405(8) 0.0417(10) 0.0010(6) 0.0088(6) 0.0118(6)
C1 0.036(3) 0.048(3) 0.033(3) 0.006(2) 0.006(2) 0.005(2)
C2 0.032(3) 0.053(3) 0.041(3) 0.003(2) -0.008(2) -0.005(2)
C3 0.039(3) 0.088(5) 0.034(3) -0.017(3) 0.010(2) -0.025(3)
C4 0.057(3) 0.054(3) 0.039(3) -0.018(3) 0.028(3) -0.027(3)
C5 0.051(3) 0.028(2) 0.034(3) 0.005(2) -0.005(2) 0.000(2)
C6 0.024(2) 0.028(2) 0.051(4) -0.002(2) -0.012(2) -0.0037(17)
C7 0.057(3) 0.035(3) 0.046(3) -0.008(2) 0.026(3) -0.013(2)
C8 0.052(3) 0.041(3) 0.035(3) 0.007(2) 0.007(2) -0.016(2)
C9 0.052(4) 0.069(5) 0.086(6) 0.027(4) -0.030(4) -0.011(3)
C10 0.050(3) 0.043(4) 0.089(6) 0.023(3) -0.006(3) 0.005(3)
CA01 0.025 0.040 0.025 0.003 -0.001 -0.003
CA02 0.025 0.041 0.027 0.002 -0.007 -0.002
CA03 0.027 0.032 0.030 -0.007 -0.020 -0.008
CA04 0.044 0.038 0.041 -0.004 -0.007 -0.009
CA05 0.029 0.050 0.030 0.005 0.000 0.000
CA06 0.036 0.039 0.041 0.002 -0.012 0.001
CA07 0.045 0.035 0.041 0.006 -0.011 0.001
CA08 0.038 0.027 0.048 -0.001 -0.004 0.010
CA09 0.038 0.013 0.045 0.004 -0.009 0.011
CA10 0.038 0.037 0.042 0.002 -0.011 0.001
CA11 0.023 0.048 0.022 0.005 -0.004 -0.001
CA12 0.037 0.042 0.045 0.009 -0.004 0.004
CA13 0.041 0.041 0.037 0.003 0.009 -0.006
CA14 0.022 0.045 0.016 0.000 0.001 -0.012
CA15 0.019 0.041 0.024 0.001 -0.007 -0.008
CA16 0.036 0.032 0.038 -0.002 -0.010 -0.002
CA17 0.032 0.039 0.028 -0.001 -0.017 -0.006
CA18 0.034 0.047 0.037 0.007 -0.020 -0.006
CA19 0.046 0.032 0.049 0.008 -0.015 -0.001
CA20 0.040 0.032 0.041 0.002 -0.008 0.003
CA21 0.055 0.024 0.042 -0.001 0.005 -0.006
CA22 0.057 0.016 0.049 0.001 0.005 -0.002
CA23 0.059 0.024 0.045 0.004 0.008 0.003
CA24 0.055 0.028 0.042 0.003 0.010 -0.003
CA25 0.053 0.047 0.038 0.005 0.012 -0.002
CA26 0.031 0.052 0.028 0.004 0.004 -0.003
CA27 0.029 0.050 0.020 0.004 0.007 -0.008
CA28 0.037 0.050 0.028 0.004 0.002 -0.008
CA29 0.050 0.046 0.030 0.002 0.003 -0.003
CA30 0.046 0.049 0.036 0.006 -0.004 0.000
CA31 0.026 0.059 0.046 0.002 -0.017 -0.003
CA32 0.025 0.057 0.045 0.001 -0.022 -0.003
CA33 0.039 0.049 0.047 -0.005 -0.020 -0.010
CA34 0.040 0.053 0.049 -0.003 -0.018 -0.007
CA35 0.028 0.058 0.044 -0.001 -0.018 -0.006
CA36 0.040 0.055 0.048 0.008 -0.011 0.003
CA37 0.037 0.051 0.048 0.007 -0.019 0.005
CA38 0.046 0.042 0.047 0.007 -0.013 0.005
CA39 0.050 0.020 0.057 0.008 -0.002 0.023
CA40 0.040 0.048 0.051 0.009 -0.008 0.012
CA41 0.031 0.057 0.046 0.000 -0.015 -0.003
CA42 0.045 0.050 0.047 0.005 -0.005 0.006
CA43 0.050 0.039 0.029 0.005 0.015 -0.005
CA44 0.032 0.039 0.016 0.000 0.009 -0.010
CA45 0.038 0.039 0.029 -0.006 0.003 -0.006
CA46 0.047 0.030 0.043 -0.007 -0.004 -0.005
CA47 0.048 0.036 0.038 -0.004 -0.002 -0.002
CA48 0.041 0.053 0.040 -0.002 0.003 -0.002
CA49 0.048 0.026 0.046 -0.007 -0.005 0.003
CA50 0.048 0.017 0.047 -0.005 -0.007 -0.006
CA51 0.045 0.039 0.049 -0.001 -0.010 -0.008
CA52 0.044 0.023 0.047 -0.006 -0.008 -0.006
CA53 0.042 0.027 0.045 0.002 -0.003 -0.002
CA54 0.046 0.037 0.037 0.005 0.004 -0.002
CA55 0.049 0.053 0.044 0.005 0.000 0.003
CA56 0.026 0.059 0.042 0.001 -0.014 -0.003
CA57 0.026 0.049 0.035 0.000 -0.007 -0.011
CA58 0.022 0.060 0.022 0.003 -0.003 -0.012
CA59 0.037 0.054 0.034 0.003 -0.009 -0.011
CA60 0.031 0.057 0.041 0.003 -0.017 -0.003
CB01 0.025 0.040 0.025 0.003 -0.001 -0.003
CB02 0.025 0.041 0.027 0.002 -0.007 -0.002
CB03 0.027 0.032 0.030 -0.007 -0.020 -0.008
CB04 0.044 0.038 0.041 -0.004 -0.007 -0.009
CB05 0.029 0.050 0.030 0.005 0.000 0.000
CB06 0.036 0.039 0.041 0.002 -0.012 0.001
CB07 0.045 0.035 0.041 0.006 -0.011 0.001
CB08 0.038 0.027 0.048 -0.001 -0.004 0.010
CB09 0.038 0.013 0.045 0.004 -0.009 0.011
CB10 0.038 0.037 0.042 0.002 -0.011 0.001
CB11 0.023 0.048 0.022 0.005 -0.004 -0.001
CB12 0.037 0.042 0.045 0.009 -0.004 0.004
CB13 0.041 0.041 0.037 0.003 0.009 -0.006
CB14 0.022 0.045 0.016 0.000 0.001 -0.012
CB15 0.019 0.041 0.024 0.001 -0.007 -0.008
CB16 0.036 0.032 0.038 -0.002 -0.010 -0.002
CB17 0.032 0.039 0.028 -0.001 -0.017 -0.006
CB18 0.034 0.047 0.037 0.007 -0.020 -0.006
CB19 0.046 0.032 0.049 0.008 -0.015 -0.001
CB20 0.040 0.032 0.041 0.002 -0.008 0.003
CB21 0.055 0.024 0.042 -0.001 0.005 -0.006
CB22 0.057 0.016 0.049 0.001 0.005 -0.002
CB23 0.059 0.024 0.045 0.004 0.008 0.003
CB24 0.055 0.028 0.042 0.003 0.010 -0.003
CB25 0.053 0.047 0.038 0.005 0.012 -0.002
CB26 0.031 0.052 0.028 0.004 0.004 -0.003
CB27 0.029 0.050 0.020 0.004 0.007 -0.008
CB28 0.037 0.050 0.028 0.004 0.002 -0.008
CB29 0.050 0.046 0.030 0.002 0.003 -0.003
CB30 0.046 0.049 0.036 0.006 -0.004 0.000
CB31 0.026 0.059 0.046 0.002 -0.017 -0.003
CB32 0.025 0.057 0.045 0.001 -0.022 -0.003
CB33 0.039 0.049 0.047 -0.005 -0.020 -0.010
CB34 0.040 0.053 0.049 -0.003 -0.018 -0.007
CB35 0.028 0.058 0.044 -0.001 -0.018 -0.006
CB36 0.040 0.055 0.048 0.008 -0.011 0.003
CB37 0.037 0.051 0.048 0.007 -0.019 0.005
CB38 0.046 0.042 0.047 0.007 -0.013 0.005
CB39 0.050 0.020 0.057 0.008 -0.002 0.023
CB40 0.040 0.048 0.051 0.009 -0.008 0.012
CB41 0.031 0.057 0.046 0.000 -0.015 -0.003
CB42 0.045 0.050 0.047 0.005 -0.005 0.006
CB43 0.050 0.039 0.029 0.005 0.015 -0.005
CB44 0.032 0.039 0.016 0.000 0.009 -0.010
CB45 0.038 0.039 0.029 -0.006 0.003 -0.006
CB46 0.047 0.030 0.043 -0.007 -0.004 -0.005
CB47 0.048 0.036 0.038 -0.004 -0.002 -0.002
CB48 0.041 0.053 0.040 -0.002 0.003 -0.002
CB49 0.048 0.026 0.046 -0.007 -0.005 0.003
CB50 0.048 0.017 0.047 -0.005 -0.007 -0.006
CB51 0.045 0.039 0.049 -0.001 -0.010 -0.008
CB52 0.044 0.023 0.047 -0.006 -0.008 -0.006
CB53 0.042 0.027 0.045 0.002 -0.003 -0.002
CB54 0.046 0.037 0.037 0.005 0.004 -0.002
CB55 0.049 0.053 0.044 0.005 0.000 0.003
CB56 0.026 0.059 0.042 0.001 -0.014 -0.003
CB57 0.026 0.049 0.035 0.000 -0.007 -0.011
CB58 0.022 0.060 0.022 0.003 -0.003 -0.012
CB59 0.037 0.054 0.034 0.003 -0.009 -0.011
CB60 0.031 0.057 0.041 0.003 -0.017 -0.003
CG01 0.021 0.037 0.026 -0.002 -0.003 -0.002
CG02 0.021 0.038 0.028 0.002 -0.006 0.000
CG03 0.037 0.028 0.042 0.008 -0.007 0.006
CG04 0.036 0.024 0.041 0.007 -0.007 0.003
CG05 0.018 0.036 0.028 -0.003 -0.007 -0.001
CG06 0.018 0.031 0.043 0.000 -0.009 -0.014
CG07 0.033 0.042 0.044 0.001 -0.007 -0.001
CG08 0.042 0.028 0.049 -0.001 -0.008 -0.004
CG09 0.043 0.022 0.047 -0.002 -0.010 -0.003
CG10 0.020 0.037 0.043 -0.001 -0.013 -0.008
CG11 0.024 0.047 0.027 0.001 0.002 0.005
CG12 0.026 0.045 0.042 0.001 -0.002 0.001
CG13 0.030 0.048 0.038 0.004 0.001 0.007
CG14 0.026 0.051 0.016 0.000 0.018 0.006
CG15 0.027 0.048 0.030 -0.002 0.006 0.005
CG16 0.042 0.027 0.045 0.001 0.001 0.003
CG17 0.041 0.038 0.043 0.004 0.002 0.008
CG18 0.041 0.038 0.043 0.000 0.003 0.003
CG19 0.046 0.034 0.049 -0.003 0.001 -0.006
CG20 0.047 0.007 0.049 0.004 0.000 0.002
CG21 0.044 0.022 0.041 0.006 0.000 -0.004
CG22 0.043 0.003 0.046 0.009 -0.003 0.001
CG23 0.040 0.027 0.050 0.002 -0.003 -0.009
CG24 0.038 0.042 0.040 0.002 0.002 -0.006
CG25 0.040 0.039 0.033 -0.003 0.004 -0.006
CG26 0.024 0.043 0.029 -0.002 0.002 -0.002
CG27 0.023 0.038 0.017 0.003 0.008 0.002
CG28 0.031 0.052 0.017 0.004 0.011 0.012
CG29 0.045 0.045 0.039 0.004 0.013 0.008
CG30 0.039 0.037 0.051 -0.003 0.003 -0.004
CG31 0.024 0.059 0.041 -0.007 -0.014 -0.003
CG32 0.030 0.063 0.036 -0.004 -0.012 0.000
CG33 0.041 0.047 0.047 0.008 -0.015 0.012
CG34 0.038 0.044 0.045 0.006 -0.016 0.013
CG35 0.032 0.055 0.037 0.000 -0.010 0.007
CG36 0.026 0.056 0.050 -0.011 -0.023 -0.012
CG37 0.045 0.049 0.053 -0.010 -0.012 -0.010
CG38 0.037 0.034 0.056 -0.008 -0.005 -0.019
CG39 0.038 0.042 0.053 -0.004 -0.009 -0.011
CG40 0.041 0.052 0.055 -0.003 -0.014 -0.005
CG41 0.032 0.065 0.040 0.002 -0.005 0.004
CG42 0.042 0.059 0.051 -0.002 -0.007 -0.004
CG43 0.049 0.056 0.041 0.004 0.005 0.008
CG44 0.026 0.060 0.021 0.007 0.011 0.012
CG45 0.033 0.054 0.023 0.005 0.009 0.011
CG46 0.056 0.031 0.047 0.008 -0.003 0.006
CG47 0.053 0.052 0.042 0.007 0.006 0.001
CG48 0.055 0.043 0.034 0.004 0.010 0.004
CG49 0.050 0.024 0.043 0.007 0.001 0.004
CG50 0.053 0.020 0.045 0.016 -0.008 0.006
CG51 0.043 0.034 0.048 0.008 -0.011 0.010
CG52 0.049 0.021 0.046 0.009 -0.011 0.009
CG53 0.048 0.023 0.048 0.004 -0.012 0.002
CG54 0.043 0.043 0.041 0.001 -0.011 0.005
CG55 0.041 0.048 0.037 -0.001 -0.008 0.006
CG56 0.034 0.052 0.037 -0.002 -0.009 0.008
CG57 0.040 0.050 0.028 -0.002 0.001 0.004
CG58 0.035 0.051 0.025 0.000 0.007 0.006
CG59 0.044 0.047 0.041 -0.002 -0.001 0.008
CG60 0.039 0.048 0.051 -0.004 -0.011 0.000
CH01 0.021 0.037 0.026 -0.002 -0.003 -0.002
CH02 0.021 0.038 0.028 0.002 -0.006 0.000
CH03 0.037 0.028 0.042 0.008 -0.007 0.006
CH04 0.036 0.024 0.041 0.007 -0.007 0.003
CH05 0.018 0.036 0.028 -0.003 -0.007 -0.001
CH06 0.018 0.031 0.043 0.000 -0.009 -0.014
CH07 0.033 0.042 0.044 0.001 -0.007 -0.001
CH08 0.042 0.028 0.049 -0.001 -0.008 -0.004
CH09 0.043 0.022 0.047 -0.002 -0.010 -0.003
CH10 0.020 0.037 0.043 -0.001 -0.013 -0.008
CH11 0.024 0.047 0.027 0.001 0.002 0.005
CH12 0.026 0.045 0.042 0.001 -0.002 0.001
CH13 0.030 0.048 0.038 0.004 0.001 0.007
CH14 0.026 0.051 0.016 0.000 0.018 0.006
CH15 0.027 0.048 0.030 -0.002 0.006 0.005
CH16 0.042 0.027 0.045 0.001 0.001 0.003
CH17 0.041 0.038 0.043 0.004 0.002 0.008
CH18 0.041 0.038 0.043 0.000 0.003 0.003
CH19 0.046 0.034 0.049 -0.003 0.001 -0.006
CH20 0.047 0.007 0.049 0.004 0.000 0.002
CH21 0.044 0.022 0.041 0.006 0.000 -0.004
CH22 0.043 0.003 0.046 0.009 -0.003 0.001
CH23 0.040 0.027 0.050 0.002 -0.003 -0.009
CH24 0.038 0.042 0.040 0.002 0.002 -0.006
CH25 0.040 0.039 0.033 -0.003 0.004 -0.006
CH26 0.024 0.043 0.029 -0.002 0.002 -0.002
CH27 0.023 0.038 0.017 0.003 0.008 0.002
CH28 0.031 0.052 0.017 0.004 0.011 0.012
CH29 0.045 0.045 0.039 0.004 0.013 0.008
CH30 0.039 0.037 0.051 -0.003 0.003 -0.004
CH31 0.024 0.059 0.041 -0.007 -0.014 -0.003
CH32 0.030 0.063 0.036 -0.004 -0.012 0.000
CH33 0.041 0.047 0.047 0.008 -0.015 0.012
CH34 0.038 0.044 0.045 0.006 -0.016 0.013
CH35 0.032 0.055 0.037 0.000 -0.010 0.007
CH36 0.026 0.056 0.050 -0.011 -0.023 -0.012
CH37 0.045 0.049 0.053 -0.010 -0.012 -0.010
CH38 0.037 0.034 0.056 -0.008 -0.005 -0.019
CH39 0.038 0.042 0.053 -0.004 -0.009 -0.011
CH40 0.041 0.052 0.055 -0.003 -0.014 -0.005
CH41 0.032 0.065 0.040 0.002 -0.005 0.004
CH42 0.042 0.059 0.051 -0.002 -0.007 -0.004
CH43 0.049 0.056 0.041 0.004 0.005 0.008
CH44 0.026 0.060 0.021 0.007 0.011 0.012
CH45 0.033 0.054 0.023 0.005 0.009 0.011
CH46 0.056 0.031 0.047 0.008 -0.003 0.006
CH47 0.053 0.052 0.042 0.007 0.006 0.001
CH48 0.055 0.043 0.034 0.004 0.010 0.004
CH49 0.050 0.024 0.043 0.007 0.001 0.004
CH50 0.053 0.020 0.045 0.016 -0.008 0.006
CH51 0.043 0.034 0.048 0.008 -0.011 0.010
CH52 0.049 0.021 0.046 0.009 -0.011 0.009
CH53 0.048 0.023 0.048 0.004 -0.012 0.002
CH54 0.043 0.043 0.041 0.001 -0.011 0.005
CH55 0.041 0.048 0.037 -0.001 -0.008 0.006
CH56 0.034 0.052 0.037 -0.002 -0.009 0.008
CH57 0.040 0.050 0.028 -0.002 0.001 0.004
CH58 0.035 0.051 0.025 0.000 0.007 0.006
CH59 0.044 0.047 0.041 -0.002 -0.001 0.008
CH60 0.039 0.048 0.051 -0.004 -0.011 0.000
CE01 0.028 0.043 0.034 0.008 -0.007 -0.002
CE02 0.031 0.044 0.037 0.005 -0.007 -0.003
CE03 0.041 0.042 0.040 -0.010 -0.009 -0.003
CE04 0.038 0.042 0.025 -0.015 -0.015 -0.002
CE05 0.024 0.040 0.026 0.000 -0.016 -0.007
CE06 0.016 0.041 0.046 0.002 -0.011 0.017
CE07 0.017 0.040 0.049 -0.002 -0.006 0.019
CE08 0.044 0.033 0.051 -0.009 0.004 0.017
CE09 0.040 0.039 0.050 -0.011 0.008 0.018
CE10 0.026 0.048 0.048 0.003 -0.008 0.012
CE11 0.050 0.046 0.043 0.009 0.008 -0.006
CE12 0.052 0.050 0.048 0.003 0.004 0.001
CE13 0.053 0.042 0.039 0.010 0.015 -0.006
CE14 0.048 0.042 0.038 0.010 0.010 -0.007
CE15 0.050 0.043 0.037 0.009 0.010 -0.011
CE16 0.045 0.041 0.039 -0.010 -0.004 0.001
CE17 0.044 0.049 0.041 -0.001 0.000 -0.005
CE18 0.045 0.054 0.037 -0.002 0.000 -0.010
CE19 0.040 0.043 0.040 -0.013 0.003 0.009
CE20 0.050 0.031 0.031 -0.018 0.002 0.004
CE21 0.044 0.024 0.033 -0.018 -0.004 0.000
CE22 0.047 0.030 0.036 -0.015 0.000 0.006
CE23 0.047 0.027 0.038 -0.016 0.000 0.009
CE24 0.053 0.041 0.041 0.012 0.005 -0.007
CE25 0.054 0.028 0.038 0.000 0.007 -0.004
CE26 0.040 0.039 0.032 0.005 0.001 -0.009
CE27 0.042 0.025 0.024 0.006 0.009 -0.014
CE28 0.045 0.028 0.024 0.008 0.012 -0.020
CE29 0.049 0.037 0.035 0.001 0.006 -0.010
CE30 0.041 0.043 0.041 -0.002 0.000 -0.001
CE31 0.031 0.058 0.050 0.001 -0.018 -0.006
CE32 0.033 0.056 0.046 -0.006 -0.021 -0.008
CE33 0.049 0.051 0.035 -0.023 -0.024 -0.010
CE34 0.052 0.052 0.036 -0.022 -0.021 -0.009
CE35 0.031 0.055 0.042 -0.005 -0.024 -0.007
CE36 0.024 0.058 0.057 0.003 -0.012 0.006
CE37 0.013 0.051 0.057 0.002 -0.017 0.017
CE38 0.026 0.036 0.057 -0.003 0.001 0.022
CE39 0.025 0.033 0.055 -0.003 0.000 0.027
CE40 0.019 0.057 0.056 0.001 -0.016 0.008
CE41 0.043 0.055 0.050 -0.001 -0.009 -0.008
CE42 0.045 0.054 0.056 -0.001 0.000 -0.004
CE43 0.050 0.041 0.040 0.008 0.015 -0.014
CE44 0.044 0.043 0.037 0.010 0.008 -0.017
CE45 0.047 0.045 0.046 0.001 -0.002 -0.011
CE46 0.058 0.043 0.042 -0.021 -0.010 0.001
CE47 0.055 0.051 0.048 -0.001 -0.002 -0.002
CE48 0.056 0.041 0.041 -0.008 0.000 -0.001
CE49 0.053 0.039 0.047 -0.011 0.001 0.007
CE50 0.060 0.031 0.039 -0.022 0.002 0.007
CE51 0.058 0.045 0.043 -0.016 0.000 0.002
CE52 0.059 0.044 0.043 -0.016 0.003 0.004
CE53 0.056 0.042 0.043 -0.014 0.004 0.004
CE54 0.055 0.049 0.049 -0.001 0.008 0.001
CE55 0.057 0.051 0.050 0.003 0.008 0.001
CE56 0.039 0.053 0.043 -0.002 -0.009 -0.008
CE57 0.048 0.045 0.039 0.007 0.009 -0.006
CE58 0.041 0.041 0.035 0.002 0.007 -0.007
CE59 0.037 0.049 0.032 0.004 0.004 -0.011
CE60 0.031 0.052 0.049 -0.002 -0.012 0.000
CF01 0.028 0.043 0.034 0.008 -0.007 -0.002
CF02 0.031 0.044 0.037 0.005 -0.007 -0.003
CF03 0.041 0.042 0.040 -0.010 -0.009 -0.003
CF04 0.038 0.042 0.025 -0.015 -0.015 -0.002
CF05 0.024 0.040 0.026 0.000 -0.016 -0.007
CF06 0.016 0.041 0.046 0.002 -0.011 0.017
CF07 0.017 0.040 0.049 -0.002 -0.006 0.019
CF08 0.044 0.033 0.051 -0.009 0.004 0.017
CF09 0.040 0.039 0.050 -0.011 0.008 0.018
CF10 0.026 0.048 0.048 0.003 -0.008 0.012
CF11 0.050 0.046 0.043 0.009 0.008 -0.006
CF12 0.052 0.050 0.048 0.003 0.004 0.001
CF13 0.053 0.042 0.039 0.010 0.015 -0.006
CF14 0.048 0.042 0.038 0.010 0.010 -0.007
CF15 0.050 0.043 0.037 0.009 0.010 -0.011
CF16 0.045 0.041 0.039 -0.010 -0.004 0.001
CF17 0.044 0.049 0.041 -0.001 0.000 -0.005
CF18 0.045 0.054 0.037 -0.002 0.000 -0.010
CF19 0.040 0.043 0.040 -0.013 0.003 0.009
CF20 0.050 0.031 0.031 -0.018 0.002 0.004
CF21 0.044 0.024 0.033 -0.018 -0.004 0.000
CF22 0.047 0.030 0.036 -0.015 0.000 0.006
CF23 0.047 0.027 0.038 -0.016 0.000 0.009
CF24 0.053 0.041 0.041 0.012 0.005 -0.007
CF25 0.054 0.028 0.038 0.000 0.007 -0.004
CF26 0.040 0.039 0.032 0.005 0.001 -0.009
CF27 0.042 0.025 0.024 0.006 0.009 -0.014
CF28 0.045 0.028 0.024 0.008 0.012 -0.020
CF29 0.049 0.037 0.035 0.001 0.006 -0.010
CF30 0.041 0.043 0.041 -0.002 0.000 -0.001
CF31 0.031 0.058 0.050 0.001 -0.018 -0.006
CF32 0.033 0.056 0.046 -0.006 -0.021 -0.008
CF33 0.049 0.051 0.035 -0.023 -0.024 -0.010
CF34 0.052 0.052 0.036 -0.022 -0.021 -0.009
CF35 0.031 0.055 0.042 -0.005 -0.024 -0.007
CF36 0.024 0.058 0.057 0.003 -0.012 0.006
CF37 0.013 0.051 0.057 0.002 -0.017 0.017
CF38 0.026 0.036 0.057 -0.003 0.001 0.022
CF39 0.025 0.033 0.055 -0.003 0.000 0.027
CF40 0.019 0.057 0.056 0.001 -0.016 0.008
CF41 0.043 0.055 0.050 -0.001 -0.009 -0.008
CF42 0.045 0.054 0.056 -0.001 0.000 -0.004
CF43 0.050 0.041 0.040 0.008 0.015 -0.014
CF44 0.044 0.043 0.037 0.010 0.008 -0.017
CF45 0.047 0.045 0.046 0.001 -0.002 -0.011
CF46 0.058 0.043 0.042 -0.021 -0.010 0.001
CF47 0.055 0.051 0.048 -0.001 -0.002 -0.002
CF48 0.056 0.041 0.041 -0.008 0.000 -0.001
CF49 0.053 0.039 0.047 -0.011 0.001 0.007
CF50 0.060 0.031 0.039 -0.022 0.002 0.007
CF51 0.058 0.045 0.043 -0.016 0.000 0.002
CF52 0.059 0.044 0.043 -0.016 0.003 0.004
CF53 0.056 0.042 0.043 -0.014 0.004 0.004
CF54 0.055 0.049 0.049 -0.001 0.008 0.001
CF55 0.057 0.051 0.050 0.003 0.008 0.001
CF56 0.039 0.053 0.043 -0.002 -0.009 -0.008
CF57 0.048 0.045 0.039 0.007 0.009 -0.006
CF58 0.041 0.041 0.035 0.002 0.007 -0.007
CF59 0.037 0.049 0.032 0.004 0.004 -0.011
CF60 0.031 0.052 0.049 -0.002 -0.012 0.000
CC01 0.032 0.039 0.037 -0.003 -0.008 0.001
CC02 0.030 0.040 0.037 -0.002 -0.009 0.000
CC03 0.039 0.042 0.040 0.007 -0.006 -0.002
CC04 0.053 0.041 0.044 0.009 0.001 0.000
CC05 0.035 0.041 0.039 -0.003 -0.009 0.002
CC06 0.033 0.043 0.041 0.001 -0.007 -0.002
CC07 0.028 0.048 0.040 0.001 -0.006 -0.006
CC08 0.023 0.042 0.044 0.012 -0.002 -0.013
CC09 0.046 0.043 0.044 0.013 0.003 -0.006
CC10 0.016 0.044 0.043 0.001 -0.009 -0.008
CC11 0.034 0.036 0.041 -0.007 0.002 0.000
CC12 0.037 0.043 0.043 0.002 -0.001 0.001
CC13 0.043 0.032 0.037 -0.017 0.008 0.017
CC14 0.048 0.034 0.039 -0.020 0.008 0.013
CC15 0.037 0.037 0.041 -0.016 0.006 0.005
CC16 0.039 0.048 0.042 0.011 0.000 -0.009
CC17 0.041 0.050 0.053 -0.007 0.006 -0.005
CC18 0.043 0.045 0.046 -0.001 0.003 -0.003
CC19 0.039 0.040 0.038 0.017 0.000 -0.012
CC20 0.040 0.039 0.031 0.020 0.004 -0.010
CC21 0.054 0.041 0.041 0.008 0.006 -0.002
CC22 0.055 0.044 0.037 0.015 0.007 -0.004
CC23 0.051 0.040 0.038 0.016 0.009 -0.009
CC24 0.051 0.045 0.044 0.006 0.004 -0.005
CC25 0.050 0.048 0.045 0.001 0.003 0.004
CC26 0.044 0.043 0.042 -0.005 -0.004 0.006
CC27 0.046 0.039 0.044 -0.011 0.005 0.006
CC28 0.045 0.034 0.038 -0.012 0.003 0.012
CC29 0.045 0.030 0.037 -0.015 0.007 0.013
CC30 0.038 0.046 0.046 -0.001 -0.004 0.001
CC31 0.029 0.057 0.049 -0.006 -0.016 -0.001
CC32 0.032 0.054 0.046 0.000 -0.015 0.001
CC33 0.036 0.049 0.037 0.015 -0.019 0.010
CC34 0.047 0.050 0.037 0.015 -0.014 0.009
CC35 0.037 0.055 0.044 -0.001 -0.015 0.002
CC36 0.017 0.056 0.055 -0.008 -0.013 -0.010
CC37 0.018 0.052 0.053 -0.003 -0.014 -0.015
CC38 0.021 0.047 0.053 0.005 0.001 -0.023
CC39 0.044 0.047 0.056 0.004 0.002 -0.015
CC40 0.013 0.056 0.056 -0.004 -0.011 -0.013
CC41 0.050 0.051 0.050 -0.002 -0.003 0.006
CC42 0.043 0.051 0.049 -0.003 -0.004 0.003
CC43 0.043 0.036 0.038 -0.011 0.010 0.009
CC44 0.047 0.032 0.039 -0.009 0.010 0.009
CC45 0.056 0.036 0.041 -0.007 0.008 0.013
CC46 0.041 0.039 0.036 0.022 -0.007 0.003
CC47 0.049 0.042 0.046 0.001 0.002 0.010
CC48 0.051 0.046 0.046 -0.003 -0.002 0.015
CC49 0.043 0.042 0.033 0.023 -0.006 0.000
CC50 0.042 0.030 0.034 0.021 0.000 -0.002
CC51 0.053 0.041 0.035 0.017 0.001 0.002
CC52 0.053 0.040 0.037 0.021 0.005 -0.002
CC53 0.052 0.038 0.038 0.019 0.004 -0.003
CC54 0.053 0.049 0.045 0.001 -0.002 0.006
CC55 0.052 0.045 0.043 0.003 0.001 0.005
CC56 0.044 0.053 0.047 -0.002 -0.006 0.003
CC57 0.050 0.039 0.044 -0.007 0.005 0.008
CC58 0.048 0.031 0.038 -0.015 0.009 0.012
CC59 0.051 0.034 0.038 -0.015 0.013 0.012
CC60 0.043 0.053 0.051 -0.004 -0.002 -0.001
CD01 0.032 0.039 0.037 -0.003 -0.008 0.001
CD02 0.030 0.040 0.037 -0.002 -0.009 0.000
CD03 0.039 0.042 0.040 0.007 -0.006 -0.002
CD04 0.053 0.041 0.044 0.009 0.001 0.000
CD05 0.035 0.041 0.039 -0.003 -0.009 0.002
CD06 0.033 0.043 0.041 0.001 -0.007 -0.002
CD07 0.028 0.048 0.040 0.001 -0.006 -0.006
CD08 0.023 0.042 0.044 0.012 -0.002 -0.013
CD09 0.046 0.043 0.044 0.013 0.003 -0.006
CD10 0.016 0.044 0.043 0.001 -0.009 -0.008
CD11 0.034 0.036 0.041 -0.007 0.002 0.000
CD12 0.037 0.043 0.043 0.002 -0.001 0.001
CD13 0.043 0.032 0.037 -0.017 0.008 0.017
CD14 0.048 0.034 0.039 -0.020 0.008 0.013
CD15 0.037 0.037 0.041 -0.016 0.006 0.005
CD16 0.039 0.048 0.042 0.011 0.000 -0.009
CD17 0.041 0.050 0.053 -0.007 0.006 -0.005
CD18 0.043 0.045 0.046 -0.001 0.003 -0.003
CD19 0.039 0.040 0.038 0.017 0.000 -0.012
CD20 0.040 0.039 0.031 0.020 0.004 -0.010
CD21 0.054 0.041 0.041 0.008 0.006 -0.002
CD22 0.055 0.044 0.037 0.015 0.007 -0.004
CD23 0.051 0.040 0.038 0.016 0.009 -0.009
CD24 0.051 0.045 0.044 0.006 0.004 -0.005
CD25 0.050 0.048 0.045 0.001 0.003 0.004
CD26 0.044 0.043 0.042 -0.005 -0.004 0.006
CD27 0.046 0.039 0.044 -0.011 0.005 0.006
CD28 0.045 0.034 0.038 -0.012 0.003 0.012
CD29 0.045 0.030 0.037 -0.015 0.007 0.013
CD30 0.038 0.046 0.046 -0.001 -0.004 0.001
CD31 0.029 0.057 0.049 -0.006 -0.016 -0.001
CD32 0.032 0.054 0.046 0.000 -0.015 0.001
CD33 0.036 0.049 0.037 0.015 -0.019 0.010
CD34 0.047 0.050 0.037 0.015 -0.014 0.009
CD35 0.037 0.055 0.044 -0.001 -0.015 0.002
CD36 0.017 0.056 0.055 -0.008 -0.013 -0.010
CD37 0.018 0.052 0.053 -0.003 -0.014 -0.015
CD38 0.021 0.047 0.053 0.005 0.001 -0.023
CD39 0.044 0.047 0.056 0.004 0.002 -0.015
CD40 0.013 0.056 0.056 -0.004 -0.011 -0.013
CD41 0.050 0.051 0.050 -0.002 -0.003 0.006
CD42 0.043 0.051 0.049 -0.003 -0.004 0.003
CD43 0.043 0.036 0.038 -0.011 0.010 0.009
CD44 0.047 0.032 0.039 -0.009 0.010 0.009
CD45 0.056 0.036 0.041 -0.007 0.008 0.013
CD46 0.041 0.039 0.036 0.022 -0.007 0.003
CD47 0.049 0.042 0.046 0.001 0.002 0.010
CD48 0.051 0.046 0.046 -0.003 -0.002 0.015
CD49 0.043 0.042 0.033 0.023 -0.006 0.000
CD50 0.042 0.030 0.034 0.021 0.000 -0.002
CD51 0.053 0.041 0.035 0.017 0.001 0.002
CD52 0.053 0.040 0.037 0.021 0.005 -0.002
CD53 0.052 0.038 0.038 0.019 0.004 -0.003
CD54 0.053 0.049 0.045 0.001 -0.002 0.006
CD55 0.052 0.045 0.043 0.003 0.001 0.005
CD56 0.044 0.053 0.047 -0.002 -0.006 0.003
CD57 0.050 0.039 0.044 -0.007 0.005 0.008
CD58 0.048 0.031 0.038 -0.015 0.009 0.012
CD59 0.051 0.034 0.038 -0.015 0.013 0.012
CD60 0.043 0.053 0.051 -0.004 -0.002 -0.001
N41 0.118(6) 0.164(7) 0.127(6) 0.032(6) 0.006(5) -0.028(5)
C41 0.081(5) 0.118(6) 0.095(6) -0.016(5) 0.047(4) -0.009(4)
C42 0.082(4) 0.128(6) 0.097(5) 0.036(5) -0.028(4) -0.023(4)
C43 0.086(5) 0.083(5) 0.130(7) -0.002(5) -0.023(5) 0.004(4)
C44 0.057(4) 0.095(5) 0.111(6) -0.026(4) 0.000(4) 0.005(3)
C45 0.074(4) 0.114(6) 0.064(5) -0.006(4) -0.018(3) -0.025(4)
C46 0.080(4) 0.089(5) 0.068(4) -0.035(4) -0.027(3) 0.023(4)
N42 0.069(3) 0.071(4) 0.108(5) 0.028(4) -0.002(3) 0.011(3)
C47 0.152(8) 0.174(9) 0.158(8) 0.012(7) 0.019(7) 0.006(7)
N51 0.075(6) 0.071(6) 0.059(6) -0.010(5) -0.022(5) -0.004(5)
C51 0.054(5) 0.057(6) 0.060(6) 0.000(5) -0.002(5) 0.006(4)
C52 0.053(5) 0.062(6) 0.074(6) -0.003(5) -0.006(5) 0.015(4)
C53 0.072(6) 0.045(5) 0.055(6) 0.002(4) -0.013(5) 0.009(4)
C54 0.052(6) 0.065(6) 0.072(7) 0.006(5) 0.016(5) -0.027(5)
C55 0.029(4) 0.066(5) 0.028(5) 0.009(4) 0.007(3) 0.033(4)
C56 0.043(5) 0.024(4) 0.061(6) 0.022(4) -0.001(4) 0.007(3)
N52 0.059(4) 0.056(4) 0.031(4) -0.024(4) 0.011(3) -0.009(4)
C57 0.055(5) 0.068(6) 0.044(5) -0.011(4) 0.000(4) -0.024(4)
N61 0.058(5) 0.080(6) 0.040(5) -0.009(5) -0.010(4) 0.017(5)
C61 0.043(5) 0.089(7) 0.063(6) -0.007(5) 0.006(4) 0.018(5)
C62 0.057(6) 0.088(7) 0.070(7) 0.019(6) -0.015(5) 0.024(6)
C63 0.044(5) 0.059(5) 0.048(5) -0.023(5) -0.006(4) 0.014(4)
C64 0.149(15) 0.155(15) 0.145(15) -0.006(8) -0.006(8) 0.010(8)
C65 0.058(6) 0.088(7) 0.090(8) -0.015(6) 0.020(6) -0.054(6)
C66 0.093(9) 0.092(9) 0.100(9) 0.024(7) -0.004(7) -0.004(7)
N62 0.022(3) 0.020(3) 0.017(3) 0.000(2) 0.003(2) -0.010(2)
C67 0.032(4) 0.082(6) 0.026(4) -0.025(4) -0.004(3) -0.001(4)

_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 1.746(6) . ?
S1 C3 1.759(8) . ?
S2 C4 1.698(7) . ?
S2 C1 1.699(6) . ?
S3 C2 1.780(6) . ?
S3 C5 1.799(6) . ?
S4 C6 1.819(5) . ?
S4 C2 1.831(7) . ?
S5 C3 1.698(8) . ?
S5 C7 1.836(6) . ?
S6 C8 1.756(7) . ?
S6 C4 1.809(8) . ?
S7 C9 1.747(10) . ?
S7 C5 1.780(6) . ?
S8 C6 1.766(6) . ?
S8 C10 1.839(7) . ?
C1 C2 1.341(7) . ?
C3 C4 1.401(9) . ?
C5 C6 1.248(9) . ?
C7 C8 1.483(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
CA01 CA06 1.4820(18) . ?
CA01 CA02 1.5112(18) . ?
CA01 CA05 1.5630(18) . ?
CA01 CB01 1.589(2) . ?
CA02 CA11 1.3808(14) . ?
CA02 CA03 1.4547(14) . ?
CA03 CA16 1.3808(13) . ?
CA03 CA04 1.4538(14) . ?
CA04 CA21 1.3805(13) . ?
CA04 CA05 1.4567(14) . ?
CA05 CA26 1.3802(14) . ?
CA06 CA10 1.4535(15) . ?
CA06 CA07 1.4545(15) . ?
CA07 CA30 1.3827(13) . ?
CA07 CA08 1.4542(14) . ?
CA08 CA49 1.3789(13) . ?
CA08 CA09 1.4515(14) . ?
CA09 CA53 1.3798(13) . ?
CA09 CA10 1.4555(14) . ?
CA10 CA12 1.3810(13) . ?
CA11 CA15 1.4559(14) . ?
CA11 CA12 1.4573(14) . ?
CA12 CA13 1.4549(14) . ?
CA13 CA54 1.3829(13) . ?
CA13 CA14 1.4543(14) . ?
CA14 CA58 1.3805(13) . ?
CA14 CA15 1.4537(14) . ?
CA15 CA17 1.3814(13) . ?
CA16 CA17 1.4546(14) . ?
CA16 CA20 1.4561(14) . ?
CA17 CA18 1.4557(14) . ?
CA18 CA59 1.3804(13) . ?
CA18 CA19 1.4563(14) . ?
CA19 CA38 1.3798(13) . ?
CA19 CA20 1.4574(14) . ?
CA20 CA22 1.3788(13) . ?
CA21 CA25 1.4541(14) . ?
CA21 CA22 1.4563(14) . ?
CA22 CA23 1.4571(14) . ?
CA23 CA39 1.3788(13) . ?
CA23 CA24 1.4566(14) . ?
CA24 CA43 1.3816(13) . ?
CA24 CA25 1.4563(14) . ?
CA25 CA27 1.3810(13) . ?
CA26 CA30 1.4556(14) . ?
CA26 CA27 1.4556(14) . ?
CA27 CA28 1.4536(14) . ?
CA28 CA44 1.3814(13) . ?
CA28 CA29 1.4565(14) . ?
CA29 CA48 1.3808(13) . ?
CA29 CA30 1.4565(14) . ?
CA31 CA36 1.3797(13) . ?
CA31 CA35 1.4520(15) . ?
CA31 CA32 1.4561(14) . ?
CA32 CA41 1.3808(13) . ?
CA32 CA33 1.4549(14) . ?
CA33 CA46 1.3796(13) . ?
CA33 CA34 1.4559(14) . ?
CA34 CA51 1.3806(13) . ?
CA34 CA35 1.4554(14) . ?
CA35 CA56 1.3796(14) . ?
CA36 CA40 1.4555(14) . ?
CA36 CA37 1.4575(14) . ?
CA37 CA60 1.3811(13) . ?
CA37 CA38 1.4553(14) . ?
CA38 CA39 1.4551(14) . ?
CA39 CA40 1.4567(14) . ?
CA40 CA42 1.3808(13) . ?
CA41 CA42 1.4541(14) . ?
CA41 CA45 1.4557(14) . ?
CA42 CA43 1.4557(14) . ?
CA43 CA44 1.4549(14) . ?
CA44 CA45 1.4543(14) . ?
CA45 CA47 1.3805(13) . ?
CA46 CA50 1.4556(14) . ?
CA46 CA47 1.4560(14) . ?
CA47 CA48 1.4558(14) . ?
CA48 CA49 1.4566(14) . ?
CA49 CA50 1.4585(14) . ?
CA50 CA52 1.3787(13) . ?
CA51 CA55 1.4557(14) . ?
CA51 CA52 1.4563(14) . ?
CA52 CA53 1.4574(14) . ?
CA53 CA54 1.4548(14) . ?
CA54 CA55 1.4554(14) . ?
CA55 CA57 1.3797(13) . ?
CA56 CA60 1.4535(14) . ?
CA56 CA57 1.4558(14) . ?
CA57 CA58 1.4565(14) . ?
CA58 CA59 1.4563(14) . ?
CA59 CA60 1.4563(14) . ?
CB01 CB06 1.4828(19) . ?
CB01 CB02 1.5119(19) . ?
CB01 CB05 1.5637(19) . ?
CB02 CB11 1.3809(18) . ?
CB02 CB03 1.4535(18) . ?
CB03 CB16 1.3812(18) . ?
CB03 CB04 1.4527(18) . ?
CB04 CB21 1.3796(18) . ?
CB04 CB05 1.4565(18) . ?
CB05 CB26 1.3812(18) . ?
CB06 CB10 1.4528(18) . ?
CB06 CB07 1.4550(18) . ?
CB07 CB30 1.3830(18) . ?
CB07 CB08