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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_sf1313

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H77 N O5 S U, C4 H10 O2'
_chemical_formula_sum            'C62 H87 N O7 S U'
_chemical_formula_weight         1228.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4228(2)
_cell_length_b                   14.8678(5)
_cell_length_c                   15.4212(9)
_cell_angle_alpha                112.831(3)
_cell_angle_beta                 96.488(4)
_cell_angle_gamma                108.933(2)
_cell_volume                     2772.59(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    339
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 2.00 ° and 60 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            112535
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         28.70
_reflns_number_total             14282
_reflns_number_gt                13009
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

 The compound crystallized with one molecule of DME per formula unit.
 Treatment of hydrogen atoms: The position of the sulphur bound H atom H1S
 was derived from a difference fourier synthesis and allowed to ride on the
 S atom. All other hydrogen atoms were placed in positions of optimized
 geometry. The isotropic displacement parameters of all hydrogen atoms were
 tied to those of their corresponding carrier atoms by a factor of 1.2 or 1.5.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0170P)²+3.1875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14282
_refine_ls_number_parameters     656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.106763(5) 0.179368(5) 0.319961(5) 0.01107(2) Uani 1 1 d . . .
S1 S 0.02664(5) 0.16757(5) 0.14017(4) 0.03065(13) Uani 1 1 d . . .
H1S H -0.0138 0.2097 0.1196 0.046 Uiso 1 1 d R . .
O1 O 0.25019(10) 0.29140(11) 0.32593(10) 0.0159(3) Uani 1 1 d . . .
O2 O 0.16004(11) 0.10960(11) 0.40717(10) 0.0172(3) Uani 1 1 d . . .
O3 O -0.00897(10) 0.23743(11) 0.35796(10) 0.0167(3) Uani 1 1 d . . .
O4 O 0.09868(11) 0.00108(12) 0.18474(11) 0.0202(3) Uani 1 1 d . . .
O5 O -0.04620(11) 0.00677(12) 0.28220(11) 0.0194(3) Uani 1 1 d . . .
N1 N 0.18073(12) 0.32616(13) 0.50210(12) 0.0124(3) Uani 1 1 d . . .
C1 C 0.29402(14) 0.37879(16) 0.52911(14) 0.0151(4) Uani 1 1 d . . .
H1A H 0.3213 0.3231 0.5150 0.018 Uiso 1 1 calc R . .
H1B H 0.3191 0.4256 0.6005 0.018 Uiso 1 1 calc R . .
C2 C 0.33675(14) 0.44419(16) 0.47793(14) 0.0142(4) Uani 1 1 d . . .
C3 C 0.32008(14) 0.39464(15) 0.37573(14) 0.0140(4) Uani 1 1 d . . .
C4 C 0.37538(14) 0.45173(16) 0.33003(14) 0.0142(4) Uani 1 1 d . . .
C5 C 0.43758(15) 0.55975(16) 0.38934(15) 0.0168(4) Uani 1 1 d . . .
H5A H 0.4737 0.5998 0.3595 0.020 Uiso 1 1 calc R . .
C6 C 0.44961(15) 0.61184(16) 0.48950(15) 0.0167(4) Uani 1 1 d . . .
C7 C 0.40003(15) 0.55169(16) 0.53307(14) 0.0161(4) Uani 1 1 d . . .
H7A H 0.4095 0.5845 0.6018 0.019 Uiso 1 1 calc R . .
C8 C 0.15045(15) 0.27400(16) 0.56641(14) 0.0158(4) Uani 1 1 d . . .
H8A H 0.0779 0.2236 0.5380 0.019 Uiso 1 1 calc R . .
H8B H 0.1573 0.3292 0.6317 0.019 Uiso 1 1 calc R . .
C9 C 0.21435(15) 0.21473(16) 0.57809(14) 0.0155(4) Uani 1 1 d . . .
C10 C 0.21577(15) 0.13081(15) 0.49483(14) 0.0149(4) Uani 1 1 d . . .
C11 C 0.27680(15) 0.07508(16) 0.50520(14) 0.0151(4) Uani 1 1 d . . .
C12 C 0.33770(16) 0.11250(17) 0.59949(15) 0.0187(4) Uani 1 1 d . . .
H12A H 0.3800 0.0773 0.6078 0.022 Uiso 1 1 calc R . .
C13 C 0.34007(16) 0.19805(17) 0.68172(15) 0.0186(4) Uani 1 1 d . . .
C14 C 0.27651(16) 0.24812(16) 0.67019(15) 0.0181(4) Uani 1 1 d . . .
H14A H 0.2754 0.3055 0.7255 0.022 Uiso 1 1 calc R . .
C15 C 0.14137(15) 0.41126(15) 0.52144(15) 0.0150(4) Uani 1 1 d . . .
H15A H 0.1571 0.4412 0.4751 0.018 Uiso 1 1 calc R . .
H15B H 0.1796 0.4691 0.5881 0.018 Uiso 1 1 calc R . .
C16 C 0.02911(15) 0.37946(15) 0.51372(14) 0.0144(4) Uani 1 1 d . . .
C17 C -0.04363(15) 0.29795(15) 0.42640(14) 0.0145(4) Uani 1 1 d . . .
C18 C -0.14732(15) 0.28295(15) 0.41112(14) 0.0149(4) Uani 1 1 d . . .
C19 C -0.17294(15) 0.34766(16) 0.49038(15) 0.0164(4) Uani 1 1 d . . .
H19A H -0.2423 0.3382 0.4826 0.020 Uiso 1 1 calc R . .
C20 C -0.10278(16) 0.42485(16) 0.57965(15) 0.0165(4) Uani 1 1 d . . .
C21 C -0.00107(15) 0.44097(16) 0.58934(14) 0.0165(4) Uani 1 1 d . . .
H21A H 0.0487 0.4949 0.6486 0.020 Uiso 1 1 calc R . .
C22 C 0.36934(15) 0.40073(16) 0.22089(14) 0.0154(4) Uani 1 1 d . . .
C23 C 0.44336(18) 0.4213(2) 0.08418(17) 0.0261(5) Uani 1 1 d . . .
H23A H 0.4973 0.4706 0.0691 0.031 Uiso 1 1 calc R . .
C24 C 0.37596(17) 0.24259(18) 0.08089(15) 0.0221(4) Uani 1 1 d . . .
H24A H 0.3851 0.1743 0.0630 0.027 Uiso 1 1 calc R . .
C25 C 0.25550(17) 0.3235(2) 0.04973(16) 0.0251(5) Uani 1 1 d . . .
H25A H 0.1867 0.3078 0.0113 0.030 Uiso 1 1 calc R . .
C26 C 0.45110(17) 0.47426(18) 0.19398(16) 0.0221(4) Uani 1 1 d . . .
H26A H 0.4424 0.5419 0.2113 0.026 Uiso 1 1 calc R . .
H26B H 0.5196 0.4912 0.2323 0.026 Uiso 1 1 calc R . .
C27 C 0.26407(16) 0.37674(18) 0.15963(15) 0.0207(4) Uani 1 1 d . . .
H27A H 0.2097 0.3291 0.1748 0.025 Uiso 1 1 calc R . .
H27B H 0.2545 0.4440 0.1771 0.025 Uiso 1 1 calc R . .
C28 C 0.45811(18) 0.3172(2) 0.05698(16) 0.0266(5) Uani 1 1 d . . .
H28A H 0.4532 0.2830 -0.0137 0.032 Uiso 1 1 calc R . .
H28B H 0.5265 0.3323 0.0942 0.032 Uiso 1 1 calc R . .
C29 C 0.27011(18) 0.2192(2) 0.02297(16) 0.0261(5) Uani 1 1 d . . .
H29A H 0.2169 0.1705 0.0382 0.031 Uiso 1 1 calc R . .
H29B H 0.2632 0.1837 -0.0480 0.031 Uiso 1 1 calc R . .
C30 C 0.38553(16) 0.29592(17) 0.19097(14) 0.0186(4) Uani 1 1 d . . .
H30A H 0.4540 0.3115 0.2284 0.022 Uiso 1 1 calc R . .
H30B H 0.3342 0.2466 0.2071 0.022 Uiso 1 1 calc R . .
C31 C 0.3379(2) 0.3981(2) 0.02567(17) 0.0303(5) Uani 1 1 d . . .
H31A H 0.3289 0.4656 0.0426 0.036 Uiso 1 1 calc R . .
H31B H 0.3319 0.3644 -0.0453 0.036 Uiso 1 1 calc R . .
C32 C 0.51754(17) 0.72884(17) 0.54884(17) 0.0237(4) Uani 1 1 d . . .
H32A H 0.5697 0.7384 0.6021 0.036 Uiso 1 1 calc R . .
H32B H 0.4765 0.7681 0.5763 0.036 Uiso 1 1 calc R . .
H32C H 0.5505 0.7559 0.5066 0.036 Uiso 1 1 calc R . .
C33 C 0.27605(16) -0.02296(16) 0.41937(15) 0.0166(4) Uani 1 1 d . . .
C34 C 0.3538(3) -0.1600(2) 0.3640(2) 0.0412(7) Uani 1 1 d . . .
H34A H 0.4060 -0.1830 0.3861 0.049 Uiso 1 1 calc R . .
C35 C 0.29728(19) -0.09863(18) 0.24787(17) 0.0255(5) Uani 1 1 d . . .
H35A H 0.3125 -0.0811 0.1933 0.031 Uiso 1 1 calc R . .
C36 C 0.1682(2) -0.2142(2) 0.2963(2) 0.0429(7) Uani 1 1 d . . .
H36A H 0.0992 -0.2734 0.2731 0.052 Uiso 1 1 calc R . .
C37 C 0.3560(2) -0.0610(2) 0.45022(19) 0.0336(6) Uani 1 1 d . . .
H37A H 0.4247 -0.0028 0.4741 0.040 Uiso 1 1 calc R . .
H37B H 0.3422 -0.0783 0.5045 0.040 Uiso 1 1 calc R . .
C38 C 0.1708(2) -0.11497(19) 0.38246(19) 0.0328(6) Uani 1 1 d . . .
H38A H 0.1182 -0.0929 0.3611 0.039 Uiso 1 1 calc R . .
H38B H 0.1552 -0.1325 0.4363 0.039 Uiso 1 1 calc R . .
C39 C 0.3764(2) -0.1344(2) 0.2805(2) 0.0346(6) Uani 1 1 d . . .
H39A H 0.3744 -0.1983 0.2251 0.041 Uiso 1 1 calc R . .
H39B H 0.4453 -0.0771 0.3023 0.041 Uiso 1 1 calc R . .
C40 C 0.1911(2) -0.1872(2) 0.21235(19) 0.0347(6) Uani 1 1 d . . .
H40A H 0.1875 -0.2512 0.1560 0.042 Uiso 1 1 calc R . .
H40B H 0.1399 -0.1637 0.1908 0.042 Uiso 1 1 calc R . .
C41 C 0.30184(18) 0.00112(17) 0.33403(16) 0.0227(4) Uani 1 1 d . . .
H41A H 0.2529 0.0267 0.3119 0.027 Uiso 1 1 calc R . .
H41B H 0.3710 0.0583 0.3570 0.027 Uiso 1 1 calc R . .
C42 C 0.2492(3) -0.2489(2) 0.3294(2) 0.0531(9) Uani 1 1 d . . .
H42A H 0.2349 -0.2670 0.3833 0.064 Uiso 1 1 calc R . .
H42B H 0.2469 -0.3132 0.2743 0.064 Uiso 1 1 calc R . .
C43 C 0.4093(2) 0.2348(2) 0.78057(16) 0.0309(5) Uani 1 1 d . . .
H43A H 0.4778 0.2411 0.7744 0.046 Uiso 1 1 calc R . .
H43B H 0.3825 0.1829 0.8054 0.046 Uiso 1 1 calc R . .
H43C H 0.4127 0.3043 0.8261 0.046 Uiso 1 1 calc R . .
C44 C -0.22675(15) 0.20967(16) 0.31109(15) 0.0162(4) Uani 1 1 d . . .
C45 C -0.31510(17) 0.02431(18) 0.16750(17) 0.0259(5) Uani 1 1 d . . .
H45A H -0.3196 -0.0504 0.1418 0.031 Uiso 1 1 calc R . .
C46 C -0.27320(19) 0.1839(2) 0.13656(17) 0.0302(5) Uani 1 1 d . . .
H46A H -0.2511 0.2134 0.0905 0.036 Uiso 1 1 calc R . .
C47 C -0.41227(18) 0.1383(2) 0.21490(19) 0.0331(6) Uani 1 1 d . . .
H47A H -0.4804 0.1390 0.2210 0.040 Uiso 1 1 calc R . .
C48 C -0.23732(16) 0.09296(16) 0.26884(16) 0.0206(4) Uani 1 1 d . . .
H48A H -0.1702 0.0910 0.2634 0.025 Uiso 1 1 calc R . .
H48B H -0.2594 0.0631 0.3140 0.025 Uiso 1 1 calc R . .
C49 C -0.33381(17) 0.2072(2) 0.31624(17) 0.0265(5) Uani 1 1 d . . .
H49A H -0.3564 0.1784 0.3618 0.032 Uiso 1 1 calc R . .
H49B H -0.3303 0.2809 0.3423 0.032 Uiso 1 1 calc R . .
C50 C -0.28046(18) 0.0695(2) 0.09735(17) 0.0292(5) Uani 1 1 d . . .
H50A H -0.3298 0.0250 0.0317 0.035 Uiso 1 1 calc R . .
H50B H -0.2131 0.0686 0.0912 0.035 Uiso 1 1 calc R . .
C51 C -0.3782(2) 0.1842(2) 0.1454(2) 0.0378(6) Uani 1 1 d . . .
H51A H -0.3742 0.2579 0.1706 0.045 Uiso 1 1 calc R . .
H51B H -0.4284 0.1408 0.0802 0.045 Uiso 1 1 calc R . .
C52 C -0.19540(17) 0.25344(18) 0.23793(16) 0.0230(4) Uani 1 1 d . . .
H52A H -0.1908 0.3274 0.2628 0.028 Uiso 1 1 calc R . .
H52B H -0.1273 0.2549 0.2321 0.028 Uiso 1 1 calc R . .
C53 C -0.41999(18) 0.0239(2) 0.17532(19) 0.0320(5) Uani 1 1 d . . .
H53A H -0.4701 -0.0207 0.1101 0.038 Uiso 1 1 calc R . .
H53B H -0.4433 -0.0064 0.2198 0.038 Uiso 1 1 calc R . .
C54 C -0.13506(17) 0.49207(18) 0.66206(16) 0.0220(4) Uani 1 1 d . . .
H54A H -0.0940 0.5677 0.6833 0.033 Uiso 1 1 calc R . .
H54B H -0.1249 0.4754 0.7170 0.033 Uiso 1 1 calc R . .
H54C H -0.2072 0.4767 0.6393 0.033 Uiso 1 1 calc R . .
C55 C 0.15826(19) 0.0030(2) 0.11604(17) 0.0275(5) Uani 1 1 d . . .
H55A H 0.1673 -0.0640 0.0881 0.041 Uiso 1 1 calc R . .
H55B H 0.2251 0.0627 0.1497 0.041 Uiso 1 1 calc R . .
H55C H 0.1229 0.0116 0.0636 0.041 Uiso 1 1 calc R . .
C56 C -0.00343(18) -0.08002(18) 0.13711(17) 0.0267(5) Uani 1 1 d . . .
H56A H -0.0018 -0.1478 0.0914 0.032 Uiso 1 1 calc R . .
H56B H -0.0438 -0.0579 0.0995 0.032 Uiso 1 1 calc R . .
C57 C -0.05025(17) -0.09440(17) 0.21533(18) 0.0260(5) Uani 1 1 d . . .
H57A H -0.1219 -0.1471 0.1859 0.031 Uiso 1 1 calc R . .
H57B H -0.0122 -0.1207 0.2502 0.031 Uiso 1 1 calc R . .
C58 C -0.08050(18) 0.0026(2) 0.36556(18) 0.0267(5) Uani 1 1 d . . .
H58A H -0.1499 -0.0524 0.3430 0.040 Uiso 1 1 calc R . .
H58B H -0.0801 0.0719 0.4078 0.040 Uiso 1 1 calc R . .
H58C H -0.0348 -0.0146 0.4025 0.040 Uiso 1 1 calc R . .
C101 C 0.7438(3) 0.4784(3) 0.1404(4) 0.0730(12) Uani 1 1 d . . .
H10A H 0.6909 0.4863 0.1738 0.109 Uiso 1 1 calc R . .
H10B H 0.7725 0.4340 0.1573 0.109 Uiso 1 1 calc R . .
H10C H 0.7139 0.4445 0.0695 0.109 Uiso 1 1 calc R . .
O102 O 0.8223(2) 0.5805(2) 0.1705(2) 0.0751(8) Uani 1 1 d . . .
C103 C 0.8881(3) 0.5783(3) 0.1095(3) 0.0637(10) Uani 1 1 d . . .
H10D H 0.9323 0.6525 0.1258 0.076 Uiso 1 1 calc R . .
H10E H 0.8466 0.5439 0.0408 0.076 Uiso 1 1 calc R . .
C104 C 0.9543(3) 0.5208(3) 0.1172(3) 0.0541(8) Uani 1 1 d . . .
H10F H 1.0179 0.5502 0.1004 0.065 Uiso 1 1 calc R . .
H10G H 0.9729 0.5312 0.1852 0.065 Uiso 1 1 calc R . .
O104 O 0.9025(2) 0.4116(2) 0.05334(19) 0.0608(7) Uani 1 1 d . . .
C106 C 0.9566(3) 0.3513(3) 0.0674(3) 0.0648(10) Uani 1 1 d . . .
H10H H 0.9193 0.2762 0.0198 0.097 Uiso 1 1 calc R . .
H10I H 0.9633 0.3580 0.1338 0.097 Uiso 1 1 calc R . .
H10J H 1.0246 0.3782 0.0583 0.097 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 2.1537(14) . ?
U1 O1 2.1597(14) . ?
U1 O2 2.2002(14) . ?
U1 O5 2.5823(15) . ?
U1 O4 2.6160(14) . ?
U1 N1 2.6164(16) . ?
U1 S1 2.7965(6) . ?
S1 H1S 1.0872 . ?
O1 C3 1.367(2) . ?
O2 C10 1.354(2) . ?
O3 C17 1.359(2) . ?
O4 C55 1.440(3) . ?
O4 C56 1.442(3) . ?
O5 C57 1.434(3) . ?
O5 C58 1.445(3) . ?
N1 C1 1.490(2) . ?
N1 C15 1.491(2) . ?
N1 C8 1.500(2) . ?
C1 C2 1.505(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.391(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.416(3) . ?
C4 C5 1.400(3) . ?
C4 C22 1.533(3) . ?
C5 C6 1.393(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.386(3) . ?
C6 C32 1.510(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.507(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.394(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.425(3) . ?
C11 C12 1.401(3) . ?
C11 C33 1.538(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C43 1.508(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.508(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.390(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.416(3) . ?
C18 C19 1.406(3) . ?
C18 C44 1.538(3) . ?
C19 C20 1.393(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C54 1.510(3) . ?
C21 H21A 0.9500 . ?
C22 C26 1.544(3) . ?
C22 C27 1.545(3) . ?
C22 C30 1.549(3) . ?
C23 C28 1.532(3) . ?
C23 C31 1.535(3) . ?
C23 C26 1.538(3) . ?
C23 H23A 1.0000 . ?
C24 C28 1.528(3) . ?
C24 C29 1.535(3) . ?
C24 C30 1.537(3) . ?
C24 H24A 1.0000 . ?
C25 C31 1.531(4) . ?
C25 C29 1.535(3) . ?
C25 C27 1.537(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.534(3) . ?
C33 C37 1.544(3) . ?
C33 C41 1.545(3) . ?
C34 C42 1.511(5) . ?
C34 C39 1.518(4) . ?
C34 C37 1.542(4) . ?
C34 H34A 1.0000 . ?
C35 C39 1.519(3) . ?
C35 C40 1.524(4) . ?
C35 C41 1.535(3) . ?
C35 H35A 1.0000 . ?
C36 C42 1.534(5) . ?
C36 C40 1.536(4) . ?
C36 C38 1.540(3) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.545(3) . ?
C44 C48 1.545(3) . ?
C44 C52 1.547(3) . ?
C45 C53 1.529(3) . ?
C45 C50 1.530(4) . ?
C45 C48 1.538(3) . ?
C45 H45A 1.0000 . ?
C46 C50 1.530(4) . ?
C46 C51 1.537(4) . ?
C46 C52 1.539(3) . ?
C46 H46A 1.0000 . ?
C47 C51 1.524(4) . ?
C47 C53 1.528(4) . ?
C47 C49 1.542(3) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.499(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C101 O102 1.422(5) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O102 C103 1.409(5) . ?
C103 C104 1.496(5) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C104 O104 1.403(4) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
O104 C106 1.424(4) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 U1 O1 117.77(5) . . ?
O3 U1 O2 117.38(5) . . ?
O1 U1 O2 100.77(5) . . ?
O3 U1 O5 77.87(5) . . ?
O1 U1 O5 163.61(5) . . ?
O2 U1 O5 73.94(5) . . ?
O3 U1 O4 132.45(5) . . ?
O1 U1 O4 100.97(5) . . ?
O2 U1 O4 77.76(5) . . ?
O5 U1 O4 62.91(5) . . ?
O3 U1 N1 72.93(5) . . ?
O1 U1 N1 74.62(5) . . ?
O2 U1 N1 72.47(5) . . ?
O5 U1 N1 117.11(5) . . ?
O4 U1 N1 148.30(5) . . ?
O3 U1 S1 81.37(4) . . ?
O1 U1 S1 87.51(4) . . ?
O2 U1 S1 151.12(4) . . ?
O5 U1 S1 90.33(4) . . ?
O4 U1 S1 73.49(4) . . ?
N1 U1 S1 136.24(4) . . ?
U1 S1 H1S 133.0 . . ?
C3 O1 U1 144.28(12) . . ?
C10 O2 U1 145.03(12) . . ?
C17 O3 U1 149.84(12) . . ?
C55 O4 C56 111.60(17) . . ?
C55 O4 U1 120.19(13) . . ?
C56 O4 U1 113.43(12) . . ?
C57 O5 C58 111.82(17) . . ?
C57 O5 U1 119.74(13) . . ?
C58 O5 U1 115.40(12) . . ?
C1 N1 C15 107.37(15) . . ?
C1 N1 C8 108.89(15) . . ?
C15 N1 C8 108.77(15) . . ?
C1 N1 U1 111.35(11) . . ?
C15 N1 U1 112.14(11) . . ?
C8 N1 U1 108.25(11) . . ?
N1 C1 C2 115.53(16) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C7 C2 C3 120.31(18) . . ?
C7 C2 C1 119.44(17) . . ?
C3 C2 C1 120.01(17) . . ?
O1 C3 C2 116.69(17) . . ?
O1 C3 C4 123.51(17) . . ?
C2 C3 C4 119.80(17) . . ?
C5 C4 C3 116.95(17) . . ?
C5 C4 C22 119.96(17) . . ?
C3 C4 C22 123.10(17) . . ?
C6 C5 C4 123.79(19) . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C7 C6 C5 117.67(18) . . ?
C7 C6 C32 121.39(19) . . ?
C5 C6 C32 120.91(19) . . ?
C6 C7 C2 121.15(18) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
N1 C8 C9 112.50(16) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 120.71(18) . . ?
C14 C9 C8 119.58(18) . . ?
C10 C9 C8 119.57(17) . . ?
O2 C10 C9 116.95(17) . . ?
O2 C10 C11 123.14(17) . . ?
C9 C10 C11 119.88(18) . . ?
C12 C11 C10 116.62(18) . . ?
C12 C11 C33 120.28(18) . . ?
C10 C11 C33 123.09(17) . . ?
C13 C12 C11 123.99(19) . . ?
C13 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
C14 C13 C12 118.16(19) . . ?
C14 C13 C43 121.1(2) . . ?
C12 C13 C43 120.77(19) . . ?
C13 C14 C9 120.51(19) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
N1 C15 C16 117.06(16) . . ?
N1 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
N1 C15 H15B 108.0 . . ?
C16 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C21 C16 C17 120.27(18) . . ?
C21 C16 C15 118.83(17) . . ?
C17 C16 C15 120.37(17) . . ?
O3 C17 C16 116.85(17) . . ?
O3 C17 C18 122.61(17) . . ?
C16 C17 C18 120.52(17) . . ?
C19 C18 C17 116.26(18) . . ?
C19 C18 C44 120.49(17) . . ?
C17 C18 C44 122.93(17) . . ?
C20 C19 C18 123.95(18) . . ?
C20 C19 H19A 118.0 . . ?
C18 C19 H19A 118.0 . . ?
C21 C20 C19 117.75(18) . . ?
C21 C20 C54 120.76(18) . . ?
C19 C20 C54 121.45(18) . . ?
C20 C21 C16 121.01(18) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C4 C22 C26 112.35(16) . . ?
C4 C22 C27 109.75(16) . . ?
C26 C22 C27 107.45(17) . . ?
C4 C22 C30 110.66(16) . . ?
C26 C22 C30 107.17(16) . . ?
C27 C22 C30 109.35(17) . . ?
C28 C23 C31 109.9(2) . . ?
C28 C23 C26 109.71(19) . . ?
C31 C23 C26 108.86(19) . . ?
C28 C23 H23A 109.4 . . ?
C31 C23 H23A 109.4 . . ?
C26 C23 H23A 109.4 . . ?
C28 C24 C29 109.74(19) . . ?
C28 C24 C30 109.30(18) . . ?
C29 C24 C30 109.42(17) . . ?
C28 C24 H24A 109.5 . . ?
C29 C24 H24A 109.5 . . ?
C30 C24 H24A 109.5 . . ?
C31 C25 C29 109.30(19) . . ?
C31 C25 C27 109.7(2) . . ?
C29 C25 C27 109.33(18) . . ?
C31 C25 H25A 109.5 . . ?
C29 C25 H25A 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C23 C26 C22 111.30(18) . . ?
C23 C26 H26A 109.4 . . ?
C22 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
C22 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C25 C27 C22 110.66(17) . . ?
C25 C27 H27A 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C24 C28 C23 109.14(18) . . ?
C24 C28 H28A 109.9 . . ?
C23 C28 H28A 109.9 . . ?
C24 C28 H28B 109.9 . . ?
C23 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C24 C29 C25 109.88(19) . . ?
C24 C29 H29A 109.7 . . ?
C25 C29 H29A 109.7 . . ?
C24 C29 H29B 109.7 . . ?
C25 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C24 C30 C22 110.83(17) . . ?
C24 C30 H30A 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C25 C31 C23 109.33(18) . . ?
C25 C31 H31A 109.8 . . ?
C23 C31 H31A 109.8 . . ?
C25 C31 H31B 109.8 . . ?
C23 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C11 109.54(17) . . ?
C38 C33 C37 108.0(2) . . ?
C11 C33 C37 111.67(17) . . ?
C38 C33 C41 109.35(18) . . ?
C11 C33 C41 111.90(16) . . ?
C37 C33 C41 106.27(18) . . ?
C42 C34 C39 109.5(2) . . ?
C42 C34 C37 108.9(2) . . ?
C39 C34 C37 110.1(2) . . ?
C42 C34 H34A 109.5 . . ?
C39 C34 H34A 109.5 . . ?
C37 C34 H34A 109.5 . . ?
C39 C35 C40 110.2(2) . . ?
C39 C35 C41 109.3(2) . . ?
C40 C35 C41 109.68(19) . . ?
C39 C35 H35A 109.2 . . ?
C40 C35 H35A 109.2 . . ?
C41 C35 H35A 109.2 . . ?
C42 C36 C40 109.0(2) . . ?
C42 C36 C38 109.6(3) . . ?
C40 C36 C38 109.5(2) . . ?
C42 C36 H36A 109.6 . . ?
C40 C36 H36A 109.6 . . ?
C38 C36 H36A 109.6 . . ?
C34 C37 C33 111.2(2) . . ?
C34 C37 H37A 109.4 . . ?
C33 C37 H37A 109.4 . . ?
C34 C37 H37B 109.4 . . ?
C33 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C33 C38 C36 110.5(2) . . ?
C33 C38 H38A 109.6 . . ?
C36 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C36 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C34 C39 C35 109.1(2) . . ?
C34 C39 H39A 109.9 . . ?
C35 C39 H39A 109.9 . . ?
C34 C39 H39B 109.9 . . ?
C35 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C35 C40 C36 109.1(2) . . ?
C35 C40 H40A 109.9 . . ?
C36 C40 H40A 109.9 . . ?
C35 C40 H40B 109.9 . . ?
C36 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C35 C41 C33 111.08(18) . . ?
C35 C41 H41A 109.4 . . ?
C33 C41 H41A 109.4 . . ?
C35 C41 H41B 109.4 . . ?
C33 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C34 C42 C36 110.0(2) . . ?
C34 C42 H42A 109.7 . . ?
C36 C42 H42A 109.7 . . ?
C34 C42 H42B 109.7 . . ?
C36 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 C49 111.73(16) . . ?
C18 C44 C48 113.47(16) . . ?
C49 C44 C48 106.87(17) . . ?
C18 C44 C52 108.63(16) . . ?
C49 C44 C52 107.45(18) . . ?
C48 C44 C52 108.47(17) . . ?
C53 C45 C50 109.6(2) . . ?
C53 C45 C48 109.98(19) . . ?
C50 C45 C48 109.48(18) . . ?
C53 C45 H45A 109.3 . . ?
C50 C45 H45A 109.3 . . ?
C48 C45 H45A 109.3 . . ?
C50 C46 C51 109.3(2) . . ?
C50 C46 C52 109.8(2) . . ?
C51 C46 C52 109.3(2) . . ?
C50 C46 H46A 109.5 . . ?
C51 C46 H46A 109.5 . . ?
C52 C46 H46A 109.5 . . ?
C51 C47 C53 109.8(2) . . ?
C51 C47 C49 109.1(2) . . ?
C53 C47 C49 109.6(2) . . ?
C51 C47 H47A 109.4 . . ?
C53 C47 H47A 109.4 . . ?
C49 C47 H47A 109.4 . . ?
C45 C48 C44 111.18(18) . . ?
C45 C48 H48A 109.4 . . ?
C44 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
C44 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C47 C49 C44 111.70(18) . . ?
C47 C49 H49A 109.3 . . ?
C44 C49 H49A 109.3 . . ?
C47 C49 H49B 109.3 . . ?
C44 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C45 C50 C46 109.41(19) . . ?
C45 C50 H50A 109.8 . . ?
C46 C50 H50A 109.8 . . ?
C45 C50 H50B 109.8 . . ?
C46 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C47 C51 C46 109.4(2) . . ?
C47 C51 H51A 109.8 . . ?
C46 C51 H51A 109.8 . . ?
C47 C51 H51B 109.8 . . ?
C46 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C46 C52 C44 110.95(18) . . ?
C46 C52 H52A 109.4 . . ?
C44 C52 H52A 109.4 . . ?
C46 C52 H52B 109.4 . . ?
C44 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C47 C53 C45 108.8(2) . . ?
C47 C53 H53A 109.9 . . ?
C45 C53 H53A 109.9 . . ?
C47 C53 H53B 109.9 . . ?
C45 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C20 C54 H54A 109.5 . . ?
C20 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O4 C56 C57 107.45(18) . . ?
O4 C56 H56A 110.2 . . ?
C57 C56 H56A 110.2 . . ?
O4 C56 H56B 110.2 . . ?
C57 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
O5 C57 C56 108.13(18) . . ?
O5 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
O5 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O102 C101 H10A 109.5 . . ?
O102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 O102 C101 112.4(3) . . ?
O102 C103 C104 114.5(3) . . ?
O102 C103 H10D 108.6 . . ?
C104 C103 H10D 108.6 . . ?
O102 C103 H10E 108.6 . . ?
C104 C103 H10E 108.6 . . ?
H10D C103 H10E 107.6 . . ?
O104 C104 C103 110.0(3) . . ?
O104 C104 H10F 109.7 . . ?
C103 C104 H10F 109.7 . . ?
O104 C104 H10G 109.7 . . ?
C103 C104 H10G 109.7 . . ?
H10F C104 H10G 108.2 . . ?
C104 O104 C106 112.1(3) . . ?
O104 C106 H10H 109.5 . . ?
O104 C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
O104 C106 H10J 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 U1 O1 C3 36.2(2) . . . . ?
O2 U1 O1 C3 -92.8(2) . . . . ?
O5 U1 O1 C3 -162.23(19) . . . . ?
O4 U1 O1 C3 -172.2(2) . . . . ?
N1 U1 O1 C3 -24.5(2) . . . . ?
S1 U1 O1 C3 115.1(2) . . . . ?
O3 U1 O2 C10 -72.6(2) . . . . ?
O1 U1 O2 C10 56.7(2) . . . . ?
O5 U1 O2 C10 -139.3(2) . . . . ?
O4 U1 O2 C10 155.7(2) . . . . ?
N1 U1 O2 C10 -13.3(2) . . . . ?
S1 U1 O2 C10 161.33(18) . . . . ?
O1 U1 O3 C17 -69.6(3) . . . . ?
O2 U1 O3 C17 51.1(3) . . . . ?
O5 U1 O3 C17 115.7(3) . . . . ?
O4 U1 O3 C17 149.7(2) . . . . ?
N1 U1 O3 C17 -8.0(2) . . . . ?
S1 U1 O3 C17 -152.1(3) . . . . ?
O3 U1 O4 C55 124.15(15) . . . . ?
O1 U1 O4 C55 -21.00(15) . . . . ?
O2 U1 O4 C55 -119.79(15) . . . . ?
O5 U1 O4 C55 162.15(16) . . . . ?
N1 U1 O4 C55 -99.46(17) . . . . ?
S1 U1 O4 C55 63.05(14) . . . . ?
O3 U1 O4 C56 -11.60(17) . . . . ?
O1 U1 O4 C56 -156.76(14) . . . . ?
O2 U1 O4 C56 104.46(15) . . . . ?
O5 U1 O4 C56 26.40(14) . . . . ?
N1 U1 O4 C56 124.79(15) . . . . ?
S1 U1 O4 C56 -72.71(14) . . . . ?
O3 U1 O5 C57 157.93(15) . . . . ?
O1 U1 O5 C57 -5.4(3) . . . . ?
O2 U1 O5 C57 -78.62(15) . . . . ?
O4 U1 O5 C57 5.61(14) . . . . ?
N1 U1 O5 C57 -138.66(14) . . . . ?
S1 U1 O5 C57 76.82(15) . . . . ?
O3 U1 O5 C58 -63.91(14) . . . . ?
O1 U1 O5 C58 132.73(19) . . . . ?
O2 U1 O5 C58 59.55(14) . . . . ?
O4 U1 O5 C58 143.78(15) . . . . ?
N1 U1 O5 C58 -0.49(15) . . . . ?
S1 U1 O5 C58 -145.01(14) . . . . ?
O3 U1 N1 C1 -152.40(13) . . . . ?
O1 U1 N1 C1 -26.24(12) . . . . ?
O2 U1 N1 C1 80.62(12) . . . . ?
O5 U1 N1 C1 141.44(11) . . . . ?
O4 U1 N1 C1 59.76(16) . . . . ?
S1 U1 N1 C1 -95.61(12) . . . . ?
O3 U1 N1 C15 -32.07(12) . . . . ?
O1 U1 N1 C15 94.09(12) . . . . ?
O2 U1 N1 C15 -159.04(13) . . . . ?
O5 U1 N1 C15 -98.22(12) . . . . ?
O4 U1 N1 C15 -179.90(11) . . . . ?
S1 U1 N1 C15 24.73(14) . . . . ?
O3 U1 N1 C8 87.93(12) . . . . ?
O1 U1 N1 C8 -145.91(12) . . . . ?
O2 U1 N1 C8 -39.05(11) . . . . ?
O5 U1 N1 C8 21.77(13) . . . . ?
O4 U1 N1 C8 -59.90(15) . . . . ?
S1 U1 N1 C8 144.72(10) . . . . ?
C15 N1 C1 C2 -56.6(2) . . . . ?
C8 N1 C1 C2 -174.22(16) . . . . ?
U1 N1 C1 C2 66.49(18) . . . . ?
N1 C1 C2 C7 121.97(19) . . . . ?
N1 C1 C2 C3 -63.7(2) . . . . ?
U1 O1 C3 C2 36.2(3) . . . . ?
U1 O1 C3 C4 -144.29(17) . . . . ?
C7 C2 C3 O1 -174.53(17) . . . . ?
C1 C2 C3 O1 11.2(3) . . . . ?
C7 C2 C3 C4 6.0(3) . . . . ?
C1 C2 C3 C4 -168.30(17) . . . . ?
O1 C3 C4 C5 174.45(17) . . . . ?
C2 C3 C4 C5 -6.1(3) . . . . ?
O1 C3 C4 C22 -5.4(3) . . . . ?
C2 C3 C4 C22 174.06(18) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C22 C4 C5 C6 -178.32(18) . . . . ?
C4 C5 C6 C7 2.7(3) . . . . ?
C4 C5 C6 C32 -179.61(19) . . . . ?
C5 C6 C7 C2 -2.9(3) . . . . ?
C32 C6 C7 C2 179.36(19) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C1 C2 C7 C6 172.99(18) . . . . ?
C1 N1 C8 C9 -43.9(2) . . . . ?
C15 N1 C8 C9 -160.63(16) . . . . ?
U1 N1 C8 C9 77.29(16) . . . . ?
N1 C8 C9 C14 116.1(2) . . . . ?
N1 C8 C9 C10 -59.7(2) . . . . ?
U1 O2 C10 C9 35.1(3) . . . . ?
U1 O2 C10 C11 -142.75(18) . . . . ?
C14 C9 C10 O2 -174.29(18) . . . . ?
C8 C9 C10 O2 1.4(3) . . . . ?
C14 C9 C10 C11 3.7(3) . . . . ?
C8 C9 C10 C11 179.38(18) . . . . ?
O2 C10 C11 C12 174.13(18) . . . . ?
C9 C10 C11 C12 -3.7(3) . . . . ?
O2 C10 C11 C33 -7.2(3) . . . . ?
C9 C10 C11 C33 174.98(18) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C33 C11 C12 C13 -177.54(19) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C43 -178.8(2) . . . . ?
C12 C13 C14 C9 -1.6(3) . . . . ?
C43 C13 C14 C9 178.7(2) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C8 C9 C14 C13 -176.63(19) . . . . ?
C1 N1 C15 C16 -171.21(16) . . . . ?
C8 N1 C15 C16 -53.5(2) . . . . ?
U1 N1 C15 C16 66.17(18) . . . . ?
N1 C15 C16 C21 130.77(19) . . . . ?
N1 C15 C16 C17 -57.6(2) . . . . ?
U1 O3 C17 C16 19.7(4) . . . . ?
U1 O3 C17 C18 -161.92(18) . . . . ?
C21 C16 C17 O3 -176.48(18) . . . . ?
C15 C16 C17 O3 12.0(3) . . . . ?
C21 C16 C17 C18 5.1(3) . . . . ?
C15 C16 C17 C18 -166.44(18) . . . . ?
O3 C17 C18 C19 176.69(18) . . . . ?
C16 C17 C18 C19 -5.0(3) . . . . ?
O3 C17 C18 C44 -9.8(3) . . . . ?
C16 C17 C18 C44 168.47(18) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C44 C18 C19 C20 -172.30(19) . . . . ?
C18 C19 C20 C21 2.3(3) . . . . ?
C18 C19 C20 C54 179.9(2) . . . . ?
C19 C20 C21 C16 -2.3(3) . . . . ?
C54 C20 C21 C16 -179.92(19) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C15 C16 C21 C20 170.36(18) . . . . ?
C5 C4 C22 C26 10.6(3) . . . . ?
C3 C4 C22 C26 -169.58(18) . . . . ?
C5 C4 C22 C27 -108.9(2) . . . . ?
C3 C4 C22 C27 70.9(2) . . . . ?
C5 C4 C22 C30 130.34(19) . . . . ?
C3 C4 C22 C30 -49.8(2) . . . . ?
C28 C23 C26 C22 -59.7(2) . . . . ?
C31 C23 C26 C22 60.6(2) . . . . ?
C4 C22 C26 C23 -179.98(17) . . . . ?
C27 C22 C26 C23 -59.2(2) . . . . ?
C30 C22 C26 C23 58.3(2) . . . . ?
C31 C25 C27 C22 -60.5(2) . . . . ?
C29 C25 C27 C22 59.4(2) . . . . ?
C4 C22 C27 C25 -178.90(18) . . . . ?
C26 C22 C27 C25 58.7(2) . . . . ?
C30 C22 C27 C25 -57.3(2) . . . . ?
C29 C24 C28 C23 59.6(2) . . . . ?
C30 C24 C28 C23 -60.4(2) . . . . ?
C31 C23 C28 C24 -60.1(2) . . . . ?
C26 C23 C28 C24 59.5(2) . . . . ?
C28 C24 C29 C25 -59.7(2) . . . . ?
C30 C24 C29 C25 60.2(2) . . . . ?
C31 C25 C29 C24 59.5(2) . . . . ?
C27 C25 C29 C24 -60.5(2) . . . . ?
C28 C24 C30 C22 61.4(2) . . . . ?
C29 C24 C30 C22 -58.7(2) . . . . ?
C4 C22 C30 C24 178.10(17) . . . . ?
C26 C22 C30 C24 -59.1(2) . . . . ?
C27 C22 C30 C24 57.1(2) . . . . ?
C29 C25 C31 C23 -59.6(2) . . . . ?
C27 C25 C31 C23 60.2(2) . . . . ?
C28 C23 C31 C25 60.3(2) . . . . ?
C26 C23 C31 C25 -59.9(3) . . . . ?
C12 C11 C33 C38 113.4(2) . . . . ?
C10 C11 C33 C38 -65.2(3) . . . . ?
C12 C11 C33 C37 -6.2(3) . . . . ?
C10 C11 C33 C37 175.2(2) . . . . ?
C12 C11 C33 C41 -125.1(2) . . . . ?
C10 C11 C33 C41 56.2(3) . . . . ?
C42 C34 C37 C33 -60.1(3) . . . . ?
C39 C34 C37 C33 59.9(3) . . . . ?
C38 C33 C37 C34 58.9(3) . . . . ?
C11 C33 C37 C34 179.3(2) . . . . ?
C41 C33 C37 C34 -58.4(3) . . . . ?
C11 C33 C38 C36 179.9(2) . . . . ?
C37 C33 C38 C36 -58.3(3) . . . . ?
C41 C33 C38 C36 57.0(3) . . . . ?
C42 C36 C38 C33 59.6(3) . . . . ?
C40 C36 C38 C33 -59.9(3) . . . . ?
C42 C34 C39 C35 60.5(3) . . . . ?
C37 C34 C39 C35 -59.1(3) . . . . ?
C40 C35 C39 C34 -60.5(3) . . . . ?
C41 C35 C39 C34 60.1(3) . . . . ?
C39 C35 C40 C36 59.9(3) . . . . ?
C41 C35 C40 C36 -60.5(3) . . . . ?
C42 C36 C40 C35 -58.8(3) . . . . ?
C38 C36 C40 C35 61.1(3) . . . . ?
C39 C35 C41 C33 -62.0(3) . . . . ?
C40 C35 C41 C33 58.9(3) . . . . ?
C38 C33 C41 C35 -56.6(2) . . . . ?
C11 C33 C41 C35 -178.15(18) . . . . ?
C37 C33 C41 C35 59.7(2) . . . . ?
C39 C34 C42 C36 -60.7(3) . . . . ?
C37 C34 C42 C36 59.7(3) . . . . ?
C40 C36 C42 C34 59.7(3) . . . . ?
C38 C36 C42 C34 -60.1(3) . . . . ?
C19 C18 C44 C49 -7.7(3) . . . . ?
C17 C18 C44 C49 179.12(19) . . . . ?
C19 C18 C44 C48 -128.6(2) . . . . ?
C17 C18 C44 C48 58.2(3) . . . . ?
C19 C18 C44 C52 110.7(2) . . . . ?
C17 C18 C44 C52 -62.5(2) . . . . ?
C53 C45 C48 C44 -60.8(3) . . . . ?
C50 C45 C48 C44 59.7(2) . . . . ?
C18 C44 C48 C45 -178.17(18) . . . . ?
C49 C44 C48 C45 58.2(2) . . . . ?
C52 C44 C48 C45 -57.4(2) . . . . ?
C51 C47 C49 C44 -60.0(3) . . . . ?
C53 C47 C49 C44 60.3(3) . . . . ?
C18 C44 C49 C47 177.1(2) . . . . ?
C48 C44 C49 C47 -58.2(3) . . . . ?
C52 C44 C49 C47 58.0(3) . . . . ?
C53 C45 C50 C46 60.5(2) . . . . ?
C48 C45 C50 C46 -60.2(2) . . . . ?
C51 C46 C50 C45 -59.7(2) . . . . ?
C52 C46 C50 C45 60.2(3) . . . . ?
C53 C47 C51 C46 -60.3(3) . . . . ?
C49 C47 C51 C46 59.9(3) . . . . ?
C50 C46 C51 C47 59.6(3) . . . . ?
C52 C46 C51 C47 -60.6(3) . . . . ?
C50 C46 C52 C44 -59.3(3) . . . . ?
C51 C46 C52 C44 60.5(3) . . . . ?
C18 C44 C52 C46 -179.20(18) . . . . ?
C49 C44 C52 C46 -58.2(2) . . . . ?
C48 C44 C52 C46 57.0(2) . . . . ?
C51 C47 C53 C45 60.5(3) . . . . ?
C49 C47 C53 C45 -59.4(3) . . . . ?
C50 C45 C53 C47 -60.5(3) . . . . ?
C48 C45 C53 C47 59.9(3) . . . . ?
C55 O4 C56 C57 166.11(18) . . . . ?
U1 O4 C56 C57 -54.3(2) . . . . ?
C58 O5 C57 C56 -174.19(18) . . . . ?
U1 O5 C57 C56 -34.7(2) . . . . ?
O4 C56 C57 O5 57.0(2) . . . . ?
C101 O102 C103 C104 -69.1(5) . . . . ?
O102 C103 C104 O104 86.7(4) . . . . ?
C103 C104 O104 C106 -172.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.084

_database_code_depnum_ccdc_archive 'CCDC 1020771'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sf1318

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H77 N O5 Se U, C6 H6'
_chemical_formula_sum            'C64 H83 N O5 Se U'
_chemical_formula_weight         1263.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.827(1)
_cell_length_b                   17.007(1)
_cell_length_c                   19.804(2)
_cell_angle_alpha                88.022(3)
_cell_angle_beta                 80.746(3)
_cell_angle_gamma                82.903(3)
_cell_volume                     5550.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9644
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.48

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_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  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            158317
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.10
_reflns_number_total             24462
_reflns_number_gt                20123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

 The asymmetric unit of the cell contained two independent molecules of the
 complex and two molecules of benzene.
 Both solvent molecules were disordered. Two alternative orientations were
 refined resulting in site occupancies of 32.9(6) and 67.1(6) % for the
 atoms C201 - C206 and C211 - C216, respectively and of 56.5(6) and 43.5(6) %
 for the atoms C301 - C306 and C311 - C316. SIMU restraints were applied in
 the refinement of the disordered benzenes.
 Treatment of hydrogen atoms: All hydrogen atoms were placed in positions of
 optimized geometry. The isotropic displacement parameters of all H atoms were
 tied to those of their corresponding carrier atoms by a factor of 1.2 or 1.5.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0280P)²+24.9423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24462
_refine_ls_number_parameters     1371
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.551328(8) 0.773705(8) 0.621642(7) 0.01345(4) Uani 1 1 d . . .
Se1 Se 0.59730(3) 0.74248(3) 0.75777(2) 0.02773(10) Uani 1 1 d . . .
H1 H 0.6094 0.6935 0.7633 0.042 Uiso 1 1 calc R . .
O1 O 0.56757(16) 0.64747(16) 0.60417(14) 0.0178(6) Uani 1 1 d . . .
O2 O 0.56857(16) 0.82030(16) 0.51573(13) 0.0180(6) Uani 1 1 d . . .
O3 O 0.44523(16) 0.82516(16) 0.68733(14) 0.0186(6) Uani 1 1 d . . .
O4 O 0.70333(16) 0.79626(17) 0.60364(14) 0.0210(6) Uani 1 1 d . . .
O5 O 0.58351(17) 0.91716(16) 0.62958(14) 0.0201(6) Uani 1 1 d . . .
N1 N 0.42590(19) 0.74774(19) 0.56756(16) 0.0153(6) Uani 1 1 d . . .
C1 C 0.4448(2) 0.6757(2) 0.52428(19) 0.0167(8) Uani 1 1 d . . .
H1A H 0.4937 0.6819 0.4902 0.020 Uiso 1 1 calc R . .
H1B H 0.3993 0.6727 0.4988 0.020 Uiso 1 1 calc R . .
C2 C 0.4592(2) 0.5991(2) 0.56248(19) 0.0158(7) Uani 1 1 d . . .
C3 C 0.5266(2) 0.5844(2) 0.59681(19) 0.0154(7) Uani 1 1 d . . .
C4 C 0.5486(2) 0.5072(2) 0.62185(19) 0.0168(8) Uani 1 1 d . . .
C5 C 0.4964(2) 0.4507(2) 0.61670(19) 0.0171(8) Uani 1 1 d . . .
H5A H 0.5092 0.3989 0.6345 0.021 Uiso 1 1 calc R . .
C6 C 0.4264(2) 0.4662(2) 0.5870(2) 0.0174(8) Uani 1 1 d . . .
C7 C 0.4100(2) 0.5405(2) 0.55859(19) 0.0173(8) Uani 1 1 d . . .
H7A H 0.3640 0.5516 0.5360 0.021 Uiso 1 1 calc R . .
C8 C 0.4033(2) 0.8180(2) 0.5234(2) 0.0198(8) Uani 1 1 d . . .
H8A H 0.4050 0.8672 0.5482 0.024 Uiso 1 1 calc R . .
H8B H 0.3470 0.8171 0.5150 0.024 Uiso 1 1 calc R . .
C9 C 0.4590(2) 0.8190(2) 0.4558(2) 0.0197(8) Uani 1 1 d . . .
C10 C 0.5418(3) 0.8211(2) 0.4547(2) 0.0191(8) Uani 1 1 d . . .
C11 C 0.5946(2) 0.8215(2) 0.3914(2) 0.0200(8) Uani 1 1 d . . .
C12 C 0.5595(3) 0.8146(3) 0.3324(2) 0.0240(9) Uani 1 1 d . . .
H12A H 0.5939 0.8136 0.2894 0.029 Uiso 1 1 calc R . .
C13 C 0.4777(3) 0.8092(3) 0.3331(2) 0.0233(9) Uani 1 1 d . . .
C14 C 0.4274(3) 0.8123(2) 0.3956(2) 0.0210(8) Uani 1 1 d . . .
H14A H 0.3709 0.8100 0.3977 0.025 Uiso 1 1 calc R . .
C15 C 0.3550(2) 0.7353(2) 0.6198(2) 0.0176(8) Uani 1 1 d . . .
H15A H 0.3719 0.6917 0.6509 0.021 Uiso 1 1 calc R . .
H15B H 0.3130 0.7173 0.5963 0.021 Uiso 1 1 calc R . .
C16 C 0.3165(2) 0.8056(2) 0.6631(2) 0.0188(8) Uani 1 1 d . . .
C17 C 0.3631(2) 0.8439(2) 0.7015(2) 0.0179(8) Uani 1 1 d . . .
C18 C 0.3251(2) 0.8975(2) 0.7531(2) 0.0187(8) Uani 1 1 d . . .
C19 C 0.2403(2) 0.9144(2) 0.7586(2) 0.0204(8) Uani 1 1 d . . .
H19A H 0.2131 0.9506 0.7926 0.025 Uiso 1 1 calc R . .
C20 C 0.1939(2) 0.8814(2) 0.7176(2) 0.0226(9) Uani 1 1 d . . .
C21 C 0.2332(2) 0.8252(2) 0.6709(2) 0.0214(8) Uani 1 1 d . . .
H21A H 0.2026 0.7997 0.6437 0.026 Uiso 1 1 calc R . .
C22 C 0.6258(2) 0.4834(2) 0.6533(2) 0.0180(8) Uani 1 1 d . . .
C23 C 0.7778(2) 0.4871(3) 0.6373(2) 0.0209(8) Uani 1 1 d . . .
H23A H 0.8252 0.5048 0.6058 0.025 Uiso 1 1 calc R . .
C24 C 0.7200(3) 0.3716(3) 0.6976(2) 0.0284(10) Uani 1 1 d . . .
H24A H 0.7289 0.3130 0.7054 0.034 Uiso 1 1 calc R . .
C25 C 0.6958(3) 0.5033(3) 0.7542(2) 0.0276(10) Uani 1 1 d . . .
H25A H 0.6900 0.5310 0.7988 0.033 Uiso 1 1 calc R . .
C26 C 0.7005(2) 0.5077(2) 0.6050(2) 0.0194(8) Uani 1 1 d . . .
H26A H 0.7067 0.4799 0.5611 0.023 Uiso 1 1 calc R . .
H26B H 0.6925 0.5654 0.5955 0.023 Uiso 1 1 calc R . .
C27 C 0.6180(3) 0.5238(3) 0.7227(2) 0.0234(9) Uani 1 1 d . . .
H27A H 0.6076 0.5820 0.7164 0.028 Uiso 1 1 calc R . .
H27B H 0.5714 0.5063 0.7542 0.028 Uiso 1 1 calc R . .
C28 C 0.7924(3) 0.3977(3) 0.6492(2) 0.0274(10) Uani 1 1 d . . .
H28A H 0.7991 0.3700 0.6051 0.033 Uiso 1 1 calc R . .
H28B H 0.8426 0.3840 0.6694 0.033 Uiso 1 1 calc R . .
C29 C 0.7103(3) 0.4137(3) 0.7662(2) 0.0338(11) Uani 1 1 d . . .
H29A H 0.6638 0.3960 0.7978 0.041 Uiso 1 1 calc R . .
H29B H 0.7598 0.4001 0.7873 0.041 Uiso 1 1 calc R . .
C30 C 0.6417(3) 0.3932(2) 0.6658(2) 0.0245(9) Uani 1 1 d . . .
H30A H 0.6471 0.3654 0.6219 0.029 Uiso 1 1 calc R . .
H30B H 0.5951 0.3753 0.6970 0.029 Uiso 1 1 calc R . .
C31 C 0.7681(3) 0.5290(3) 0.7056(2) 0.0248(9) Uani 1 1 d . . .
H31A H 0.8180 0.5160 0.7263 0.030 Uiso 1 1 calc R . .
H31B H 0.7598 0.5871 0.6980 0.030 Uiso 1 1 calc R . .
C32 C 0.3724(2) 0.4024(2) 0.5841(2) 0.0237(9) Uani 1 1 d . . .
H32A H 0.3659 0.3951 0.5365 0.036 Uiso 1 1 calc R . .
H32B H 0.3192 0.4181 0.6115 0.036 Uiso 1 1 calc R . .
H32C H 0.3970 0.3527 0.6024 0.036 Uiso 1 1 calc R . .
C33 C 0.6858(3) 0.8283(3) 0.3849(2) 0.0236(9) Uani 1 1 d . . .
C34 C 0.8202(3) 0.8271(4) 0.3039(3) 0.0505(16) Uani 1 1 d . . .
H34A H 0.8462 0.8217 0.2549 0.061 Uiso 1 1 calc R . .
C35 C 0.8199(3) 0.7721(3) 0.4209(2) 0.0248(9) Uani 1 1 d . . .
H35A H 0.8457 0.7294 0.4491 0.030 Uiso 1 1 calc R . .
C36 C 0.7889(3) 0.9179(3) 0.4044(4) 0.0522(17) Uani 1 1 d . . .
H36A H 0.7961 0.9714 0.4202 0.063 Uiso 1 1 calc R . .
C37 C 0.7283(3) 0.8207(4) 0.3099(3) 0.0438(14) Uani 1 1 d . . .
H37A H 0.7033 0.8630 0.2817 0.053 Uiso 1 1 calc R . .
H37B H 0.7205 0.7690 0.2920 0.053 Uiso 1 1 calc R . .
C38 C 0.6979(3) 0.9090(3) 0.4106(3) 0.0442(14) Uani 1 1 d . . .
H38A H 0.6721 0.9147 0.4591 0.053 Uiso 1 1 calc R . .
H38B H 0.6714 0.9515 0.3836 0.053 Uiso 1 1 calc R . .
C39 C 0.8605(3) 0.7631(4) 0.3465(3) 0.0410(13) Uani 1 1 d . . .
H39A H 0.9190 0.7683 0.3427 0.049 Uiso 1 1 calc R . .
H39B H 0.8548 0.7102 0.3300 0.049 Uiso 1 1 calc R . .
C40 C 0.8285(3) 0.8524(3) 0.4489(3) 0.0350(11) Uani 1 1 d . . .
H40A H 0.8866 0.8583 0.4474 0.042 Uiso 1 1 calc R . .
H40B H 0.8014 0.8567 0.4971 0.042 Uiso 1 1 calc R . .
C41 C 0.7294(2) 0.7625(2) 0.4256(2) 0.0206(8) Uani 1 1 d . . .
H41A H 0.7240 0.7102 0.4075 0.025 Uiso 1 1 calc R . .
H41B H 0.7035 0.7643 0.4742 0.025 Uiso 1 1 calc R . .
C42 C 0.8295(4) 0.9064(4) 0.3285(4) 0.062(2) Uani 1 1 d . . .
H42A H 0.8045 0.9478 0.2996 0.074 Uiso 1 1 calc R . .
H42B H 0.8879 0.9123 0.3243 0.074 Uiso 1 1 calc R . .
C43 C 0.4461(3) 0.7978(3) 0.2675(2) 0.0350(11) Uani 1 1 d . . .
H43A H 0.4817 0.7560 0.2409 0.053 Uiso 1 1 calc R . .
H43B H 0.4451 0.8474 0.2408 0.053 Uiso 1 1 calc R . .
H43C H 0.3911 0.7826 0.2781 0.053 Uiso 1 1 calc R . .
C44 C 0.3704(2) 0.9307(3) 0.8046(2) 0.0216(9) Uani 1 1 d . . .
C45 C 0.4866(3) 1.0049(3) 0.8239(3) 0.0369(12) Uani 1 1 d . . .
H45A H 0.5329 1.0322 0.8000 0.044 Uiso 1 1 calc R . .
C46 C 0.4495(3) 0.8922(3) 0.9025(2) 0.0377(12) Uani 1 1 d . . .
H46A H 0.4711 0.8468 0.9303 0.045 Uiso 1 1 calc R . .
C47 C 0.3585(3) 1.0208(3) 0.9067(3) 0.0420(13) Uani 1 1 d . . .
H47A H 0.3201 1.0586 0.9375 0.050 Uiso 1 1 calc R . .
C48 C 0.4417(3) 0.9742(3) 0.7703(2) 0.0269(10) Uani 1 1 d . . .
H48A H 0.4799 0.9376 0.7392 0.032 Uiso 1 1 calc R . .
H48B H 0.4210 1.0194 0.7425 0.032 Uiso 1 1 calc R . .
C49 C 0.3140(3) 0.9897(3) 0.8535(2) 0.0307(10) Uani 1 1 d . . .
H49A H 0.2918 1.0349 0.8265 0.037 Uiso 1 1 calc R . .
H49B H 0.2679 0.9632 0.8772 0.037 Uiso 1 1 calc R . .
C50 C 0.5193(3) 0.9355(3) 0.8656(3) 0.0383(12) Uani 1 1 d . . .
H50A H 0.5492 0.9548 0.8997 0.046 Uiso 1 1 calc R . .
H50B H 0.5576 0.8983 0.8351 0.046 Uiso 1 1 calc R . .
C51 C 0.3911(3) 0.9510(4) 0.9488(3) 0.0480(16) Uani 1 1 d . . .
H51A H 0.3455 0.9241 0.9729 0.058 Uiso 1 1 calc R . .
H51B H 0.4198 0.9704 0.9837 0.058 Uiso 1 1 calc R . .
C52 C 0.4040(3) 0.8619(3) 0.8489(2) 0.0266(9) Uani 1 1 d . . .
H52A H 0.3586 0.8343 0.8725 0.032 Uiso 1 1 calc R . .
H52B H 0.4413 0.8233 0.8191 0.032 Uiso 1 1 calc R . .
C53 C 0.4293(3) 1.0633(3) 0.8706(3) 0.0443(14) Uani 1 1 d . . .
H53A H 0.4085 1.1090 0.8435 0.053 Uiso 1 1 calc R . .
H53B H 0.4584 1.0833 0.9049 0.053 Uiso 1 1 calc R . .
C54 C 0.1032(3) 0.9044(3) 0.7248(3) 0.0291(10) Uani 1 1 d . . .
H54A H 0.0848 0.9369 0.7656 0.044 Uiso 1 1 calc R . .
H54B H 0.0758 0.8565 0.7293 0.044 Uiso 1 1 calc R . .
H54C H 0.0904 0.9348 0.6842 0.044 Uiso 1 1 calc R . .
C55 C 0.7665(3) 0.7312(3) 0.6052(2) 0.0265(9) Uani 1 1 d . . .
H55A H 0.8172 0.7456 0.5787 0.040 Uiso 1 1 calc R . .
H55B H 0.7512 0.6844 0.5853 0.040 Uiso 1 1 calc R . .
H55C H 0.7742 0.7194 0.6527 0.040 Uiso 1 1 calc R . .
C56 C 0.7192(3) 0.8645(3) 0.6383(2) 0.0278(10) Uani 1 1 d . . .
H56A H 0.7770 0.8729 0.6261 0.033 Uiso 1 1 calc R . .
H56B H 0.7069 0.8566 0.6885 0.033 Uiso 1 1 calc R . .
C57 C 0.6656(3) 0.9348(3) 0.6159(2) 0.0273(10) Uani 1 1 d . . .
H57A H 0.6713 0.9824 0.6413 0.033 Uiso 1 1 calc R . .
H57B H 0.6814 0.9455 0.5664 0.033 Uiso 1 1 calc R . .
C58 C 0.5291(3) 0.9783(2) 0.6030(2) 0.0261(9) Uani 1 1 d . . .
H58A H 0.5335 1.0292 0.6230 0.039 Uiso 1 1 calc R . .
H58B H 0.4733 0.9655 0.6149 0.039 Uiso 1 1 calc R . .
H58C H 0.5435 0.9818 0.5532 0.039 Uiso 1 1 calc R . .
U2 U 0.948602(8) 0.736333(8) 0.871736(7) 0.01363(4) Uani 1 1 d . . .
Se2 Se 0.90048(3) 0.77351(3) 0.73706(2) 0.02789(10) Uani 1 1 d . . .
H2 H 0.8870 0.7327 0.7213 0.042 Uiso 1 1 calc R . .
O6 O 0.93310(16) 0.86172(16) 0.89143(13) 0.0171(5) Uani 1 1 d . . .
O7 O 0.93506(16) 0.68601(17) 0.97540(14) 0.0195(6) Uani 1 1 d . . .
O8 O 1.05303(16) 0.68580(17) 0.80375(14) 0.0194(6) Uani 1 1 d . . .
O9 O 0.79646(16) 0.71430(17) 0.89143(14) 0.0198(6) Uani 1 1 d . . .
O10 O 0.91469(17) 0.59419(16) 0.86027(15) 0.0214(6) Uani 1 1 d . . .
N2 N 1.07585(19) 0.76077(19) 0.92404(16) 0.0158(6) Uani 1 1 d . . .
C59 C 1.0579(2) 0.8317(2) 0.96856(19) 0.0178(8) Uani 1 1 d . . .
H59A H 1.1044 0.8340 0.9931 0.021 Uiso 1 1 calc R . .
H59B H 1.0100 0.8245 1.0034 0.021 Uiso 1 1 calc R . .
C60 C 1.0419(2) 0.9095(2) 0.93266(19) 0.0178(8) Uani 1 1 d . . .
C61 C 0.9736(2) 0.9252(2) 0.89942(19) 0.0174(8) Uani 1 1 d . . .
C62 C 0.9500(2) 1.0029(2) 0.87691(19) 0.0169(8) Uani 1 1 d . . .
C63 C 1.0020(2) 1.0598(2) 0.8830(2) 0.0190(8) Uani 1 1 d . . .
H63A H 0.9882 1.1121 0.8667 0.023 Uiso 1 1 calc R . .
C64 C 1.0727(2) 1.0440(2) 0.9116(2) 0.0194(8) Uani 1 1 d . . .
C65 C 1.0911(2) 0.9685(2) 0.9374(2) 0.0195(8) Uani 1 1 d . . .
H65A H 1.1380 0.9567 0.9587 0.023 Uiso 1 1 calc R . .
C66 C 1.1010(2) 0.6902(2) 0.9663(2) 0.0197(8) Uani 1 1 d . . .
H66A H 1.1571 0.6928 0.9747 0.024 Uiso 1 1 calc R . .
H66B H 1.1012 0.6416 0.9402 0.024 Uiso 1 1 calc R . .
C67 C 1.0466(2) 0.6845(2) 1.0341(2) 0.0186(8) Uani 1 1 d . . .
C68 C 0.9629(2) 0.6789(2) 1.0360(2) 0.0182(8) Uani 1 1 d . . .
C69 C 0.9129(3) 0.6689(2) 1.0997(2) 0.0198(8) Uani 1 1 d . . .
C70 C 0.9485(3) 0.6712(3) 1.1587(2) 0.0230(9) Uani 1 1 d . . .
H70A H 0.9155 0.6655 1.2018 0.028 Uiso 1 1 calc R . .
C71 C 1.0297(3) 0.6816(2) 1.1576(2) 0.0224(9) Uani 1 1 d . . .
C72 C 1.0785(2) 0.6862(2) 1.0948(2) 0.0214(8) Uani 1 1 d . . .
H72A H 1.1345 0.6907 1.0929 0.026 Uiso 1 1 calc R . .
C73 C 1.1450(2) 0.7750(2) 0.8694(2) 0.0191(8) Uani 1 1 d . . .
H73A H 1.1879 0.7938 0.8913 0.023 Uiso 1 1 calc R . .
H73B H 1.1259 0.8182 0.8390 0.023 Uiso 1 1 calc R . .
C74 C 1.1826(2) 0.7052(2) 0.8257(2) 0.0182(8) Uani 1 1 d . . .
C75 C 1.1346(2) 0.6671(2) 0.7882(2) 0.0181(8) Uani 1 1 d . . .
C76 C 1.1717(2) 0.6135(2) 0.7361(2) 0.0189(8) Uani 1 1 d . . .
C77 C 1.2560(2) 0.5954(2) 0.7296(2) 0.0194(8) Uani 1 1 d . . .
H77A H 1.2821 0.5584 0.6958 0.023 Uiso 1 1 calc R . .
C78 C 1.3040(2) 0.6283(2) 0.7696(2) 0.0193(8) Uani 1 1 d . . .
C79 C 1.2659(2) 0.6855(2) 0.8166(2) 0.0198(8) Uani 1 1 d . . .
H79A H 1.2975 0.7112 0.8427 0.024 Uiso 1 1 calc R . .
C80 C 0.8714(2) 1.0275(2) 0.8474(2) 0.0190(8) Uani 1 1 d . . .
C81 C 0.7997(3) 1.0152(3) 0.7459(2) 0.0311(10) Uani 1 1 d . . .
H81A H 0.8054 0.9918 0.6995 0.037 Uiso 1 1 calc R . .
C82 C 0.7725(3) 1.1409(3) 0.8118(3) 0.0350(11) Uani 1 1 d . . .
H82A H 0.7615 1.1999 0.8081 0.042 Uiso 1 1 calc R . .
C83 C 0.7201(3) 1.0188(3) 0.8645(2) 0.0255(9) Uani 1 1 d . . .
H83A H 0.6741 0.9977 0.8952 0.031 Uiso 1 1 calc R . .
C84 C 0.8788(3) 0.9928(3) 0.7754(2) 0.0258(9) Uani 1 1 d . . .
H84A H 0.9243 1.0134 0.7447 0.031 Uiso 1 1 calc R . .
H84B H 0.8907 0.9344 0.7780 0.031 Uiso 1 1 calc R . .
C85 C 0.7986(2) 0.9970(3) 0.8947(2) 0.0202(8) Uani 1 1 d . . .
H85A H 0.8089 0.9387 0.9001 0.024 Uiso 1 1 calc R . .
H85B H 0.7926 1.0206 0.9405 0.024 Uiso 1 1 calc R . .
C86 C 0.7819(3) 1.1049(3) 0.7404(3) 0.0392(12) Uani 1 1 d . . .
H86A H 0.7314 1.1191 0.7207 0.047 Uiso 1 1 calc R . .
H86B H 0.8268 1.1263 0.7096 0.047 Uiso 1 1 calc R . .
C87 C 0.7025(3) 1.1089(3) 0.8588(2) 0.0307(10) Uani 1 1 d . . .
H87A H 0.6514 1.1234 0.8401 0.037 Uiso 1 1 calc R . .
H87B H 0.6961 1.1325 0.9047 0.037 Uiso 1 1 calc R . .
C88 C 0.8520(3) 1.1179(3) 0.8407(2) 0.0286(10) Uani 1 1 d . . .
H88A H 0.8971 1.1393 0.8101 0.034 Uiso 1 1 calc R . .
H88B H 0.8473 1.1420 0.8862 0.034 Uiso 1 1 calc R . .
C89 C 0.7293(3) 0.9822(3) 0.7935(2) 0.0303(10) Uani 1 1 d . . .
H89A H 0.6784 0.9952 0.7743 0.036 Uiso 1 1 calc R . .
H89B H 0.7405 0.9238 0.7973 0.036 Uiso 1 1 calc R . .
C90 C 1.1259(3) 1.1083(3) 0.9163(2) 0.0266(9) Uani 1 1 d . . .
H90A H 1.1366 1.1107 0.9633 0.040 Uiso 1 1 calc R . .
H90B H 1.0983 1.1594 0.9033 0.040 Uiso 1 1 calc R . .
H90C H 1.1773 1.0965 0.8853 0.040 Uiso 1 1 calc R . .
C91 C 0.8240(3) 0.6528(3) 1.1046(2) 0.0256(9) Uani 1 1 d . . .
C92 C 0.7320(4) 0.5642(3) 1.0627(3) 0.0458(14) Uani 1 1 d . . .
H92A H 0.7310 0.5183 1.0327 0.055 Uiso 1 1 calc R . .
C93 C 0.6836(3) 0.7079(3) 1.0811(2) 0.0332(11) Uani 1 1 d . . .
H93A H 0.6510 0.7553 1.0638 0.040 Uiso 1 1 calc R . .
C94 C 0.6971(4) 0.6153(5) 1.1805(3) 0.072(3) Uani 1 1 d . . .
H94A H 0.6736 0.6020 1.2286 0.086 Uiso 1 1 calc R . .
C95 C 0.8203(3) 0.5809(3) 1.0607(3) 0.0370(12) Uani 1 1 d . . .
H95A H 0.8521 0.5338 1.0781 0.044 Uiso 1 1 calc R . .
H95B H 0.8449 0.5911 1.0129 0.044 Uiso 1 1 calc R . .
C96 C 0.7860(3) 0.6342(5) 1.1783(3) 0.0536(18) Uani 1 1 d . . .
H96A H 0.7862 0.6802 1.2076 0.064 Uiso 1 1 calc R . .
H96B H 0.8187 0.5882 1.1964 0.064 Uiso 1 1 calc R . .
C97 C 0.6815(3) 0.6372(3) 1.0377(2) 0.0327(11) Uani 1 1 d . . .
H97A H 0.7031 0.6491 0.9894 0.039 Uiso 1 1 calc R . .
H97B H 0.6247 0.6262 1.0400 0.039 Uiso 1 1 calc R . .
C98 C 0.6481(3) 0.6897(5) 1.1559(3) 0.069(2) Uani 1 1 d . . .
H98A H 0.6508 0.7350 1.1851 0.082 Uiso 1 1 calc R . .
H98B H 0.5905 0.6809 1.1590 0.082 Uiso 1 1 calc R . .
C99 C 0.7719(2) 0.7249(3) 1.0784(2) 0.0236(9) Uani 1 1 d . . .
H99A H 0.7729 0.7714 1.1069 0.028 Uiso 1 1 calc R . .
H99B H 0.7950 0.7378 1.0307 0.028 Uiso 1 1 calc R . .
C100 C 0.6967(4) 0.5449(5) 1.1347(4) 0.070(2) Uani 1 1 d . . .
H10A H 0.7288 0.4976 1.1514 0.084 Uiso 1 1 calc R . .
H10B H 0.6404 0.5327 1.1362 0.084 Uiso 1 1 calc R . .
C101 C 1.0621(3) 0.6861(3) 1.2239(2) 0.0329(11) Uani 1 1 d . . .
H10C H 1.0334 0.7321 1.2496 0.049 Uiso 1 1 calc R . .
H10D H 1.1202 0.6913 1.2141 0.049 Uiso 1 1 calc R . .
H10E H 1.0538 0.6377 1.2511 0.049 Uiso 1 1 calc R . .
C102 C 1.1243(2) 0.5842(3) 0.6834(2) 0.0228(9) Uani 1 1 d . . .
C103 C 1.1338(3) 0.5008(4) 0.5773(3) 0.0448(15) Uani 1 1 d . . .
H10F H 1.1713 0.4637 0.5453 0.054 Uiso 1 1 calc R . .
C104 C 1.0466(3) 0.6310(3) 0.5861(2) 0.0347(11) Uani 1 1 d . . .
H10G H 1.0265 0.6787 0.5599 0.042 Uiso 1 1 calc R . .
C105 C 1.0053(3) 0.5166(3) 0.6596(3) 0.0316(11) Uani 1 1 d . . .
H10H H 0.9580 0.4898 0.6819 0.038 Uiso 1 1 calc R . .
C106 C 1.1797(3) 0.5254(3) 0.6329(2) 0.0348(11) Uani 1 1 d . . .
H10I H 1.2276 0.5506 0.6111 0.042 Uiso 1 1 calc R . .
H10J H 1.1991 0.4777 0.6585 0.042 Uiso 1 1 calc R . .
C107 C 1.0515(3) 0.5413(3) 0.7154(2) 0.0256(9) Uani 1 1 d . . .
H10K H 1.0142 0.5768 0.7481 0.031 Uiso 1 1 calc R . .
H10L H 1.0709 0.4936 0.7410 0.031 Uiso 1 1 calc R . .
C108 C 1.1044(3) 0.5736(4) 0.5373(3) 0.0470(15) Uani 1 1 d . . .
H10M H 1.0758 0.5576 0.5009 0.056 Uiso 1 1 calc R . .
H10N H 1.1513 0.6001 0.5153 0.056 Uiso 1 1 calc R . .
C109 C 0.9748(3) 0.5888(3) 0.6200(2) 0.0333(11) Uani 1 1 d . . .
H10O H 0.9369 0.6254 0.6514 0.040 Uiso 1 1 calc R . .
H10P H 0.9451 0.5724 0.5846 0.040 Uiso 1 1 calc R . .
C110 C 1.0928(3) 0.6564(3) 0.6414(2) 0.0277(10) Uani 1 1 d . . .
H11A H 1.0563 0.6943 0.6724 0.033 Uiso 1 1 calc R . .
H11B H 1.1392 0.6835 0.6192 0.033 Uiso 1 1 calc R . .
C111 C 1.0624(3) 0.4584(3) 0.6111(3) 0.0439(14) Uani 1 1 d . . .
H11C H 1.0822 0.4112 0.6371 0.053 Uiso 1 1 calc R . .
H11D H 1.0332 0.4408 0.5758 0.053 Uiso 1 1 calc R . .
C112 C 1.3946(2) 0.6047(3) 0.7614(2) 0.0234(9) Uani 1 1 d . . .
H11E H 1.4224 0.6525 0.7565 0.035 Uiso 1 1 calc R . .
H11F H 1.4123 0.5722 0.7206 0.035 Uiso 1 1 calc R . .
H11G H 1.4080 0.5743 0.8018 0.035 Uiso 1 1 calc R . .
C113 C 0.7328(3) 0.7796(3) 0.8950(2) 0.0265(9) Uani 1 1 d . . .
H11H H 0.6824 0.7627 0.9199 0.040 Uiso 1 1 calc R . .
H11I H 0.7248 0.7969 0.8486 0.040 Uiso 1 1 calc R . .
H11J H 0.7479 0.8236 0.9190 0.040 Uiso 1 1 calc R . .
C114 C 0.7789(3) 0.6495(3) 0.8535(2) 0.0241(9) Uani 1 1 d . . .
H11K H 0.7902 0.6609 0.8038 0.029 Uiso 1 1 calc R . .
H11L H 0.7211 0.6414 0.8659 0.029 Uiso 1 1 calc R . .
C115 C 0.8319(3) 0.5770(3) 0.8713(2) 0.0255(9) Uani 1 1 d . . .
H11M H 0.8156 0.5616 0.9198 0.031 Uiso 1 1 calc R . .
H11N H 0.8263 0.5324 0.8422 0.031 Uiso 1 1 calc R . .
C116 C 0.9687(3) 0.5308(3) 0.8845(2) 0.0286(10) Uani 1 1 d . . .
H11O H 0.9652 0.4817 0.8612 0.043 Uiso 1 1 calc R . .
H11P H 0.9532 0.5235 0.9339 0.043 Uiso 1 1 calc R . .
H11Q H 1.0245 0.5442 0.8747 0.043 Uiso 1 1 calc R . .
C201 C 0.9044(16) 0.1788(11) 0.4772(14) 0.131(3) Uani 0.329(6) 1 d PGU A 1
H201 H 0.8791 0.2320 0.4784 0.157 Uiso 0.329(6) 1 calc PR A 1
C202 C 0.9768(16) 0.1584(13) 0.4335(12) 0.135(4) Uani 0.329(6) 1 d PGU A 1
H202 H 1.0010 0.1977 0.4047 0.162 Uiso 0.329(6) 1 calc PR A 1
C203 C 1.0138(13) 0.0806(16) 0.4317(12) 0.136(4) Uani 0.329(6) 1 d PGU A 1
H203 H 1.0633 0.0667 0.4018 0.164 Uiso 0.329(6) 1 calc PR A 1
C204 C 0.9783(16) 0.0232(11) 0.4738(14) 0.135(4) Uani 0.329(6) 1 d PGU A 1
H204 H 1.0036 -0.0300 0.4726 0.163 Uiso 0.329(6) 1 calc PR A 1
C205 C 0.9059(16) 0.0435(13) 0.5175(12) 0.129(3) Uani 0.329(6) 1 d PGU A 1
H205 H 0.8817 0.0042 0.5463 0.155 Uiso 0.329(6) 1 calc PR A 1
C206 C 0.8690(13) 0.1213(16) 0.5193(12) 0.129(3) Uani 0.329(6) 1 d PGU A 1
H206 H 0.8195 0.1352 0.5492 0.155 Uiso 0.329(6) 1 calc PR A 1
C211 C 0.8449(7) 0.1842(5) 0.5266(6) 0.124(3) Uani 0.671(6) 1 d PGU A 2
H211 H 0.8181 0.2300 0.5074 0.149 Uiso 0.671(6) 1 calc PR A 2
C212 C 0.9008(7) 0.1922(5) 0.5698(6) 0.119(3) Uani 0.671(6) 1 d PGU A 2
H212 H 0.9122 0.2434 0.5801 0.142 Uiso 0.671(6) 1 calc PR A 2
C213 C 0.9400(6) 0.1252(7) 0.5979(5) 0.122(3) Uani 0.671(6) 1 d PGU A 2
H213 H 0.9782 0.1306 0.6275 0.147 Uiso 0.671(6) 1 calc PR A 2
C214 C 0.9234(7) 0.0503(5) 0.5829(6) 0.125(3) Uani 0.671(6) 1 d PGU A 2
H214 H 0.9502 0.0045 0.6021 0.150 Uiso 0.671(6) 1 calc PR A 2
C215 C 0.8675(7) 0.0424(5) 0.5397(6) 0.127(3) Uani 0.671(6) 1 d PGU A 2
H215 H 0.8561 -0.0088 0.5293 0.153 Uiso 0.671(6) 1 calc PR A 2
C216 C 0.8283(7) 0.1093(7) 0.5115(6) 0.126(3) Uani 0.671(6) 1 d PGU A 2
H216 H 0.7901 0.1039 0.4820 0.151 Uiso 0.671(6) 1 calc PR A 2
C301 C 0.6615(6) 0.3403(7) 0.9621(6) 0.111(3) Uani 0.565(6) 1 d PGU B 1
H301 H 0.7125 0.3537 0.9398 0.133 Uiso 0.565(6) 1 calc PR B 1
C302 C 0.6133(8) 0.3018(7) 0.9265(4) 0.108(3) Uani 0.565(6) 1 d PGU B 1
H302 H 0.6312 0.2890 0.8798 0.129 Uiso 0.565(6) 1 calc PR B 1
C303 C 0.5387(8) 0.2821(6) 0.9592(6) 0.106(3) Uani 0.565(6) 1 d PGU B 1
H303 H 0.5058 0.2559 0.9348 0.127 Uiso 0.565(6) 1 calc PR B 1
C304 C 0.5125(6) 0.3009(7) 1.0275(6) 0.109(3) Uani 0.565(6) 1 d PGU B 1
H304 H 0.4615 0.2874 1.0499 0.130 Uiso 0.565(6) 1 calc PR B 1
C305 C 0.5607(8) 0.3394(7) 1.0632(5) 0.111(3) Uani 0.565(6) 1 d PGU B 1
H305 H 0.5427 0.3522 1.1099 0.133 Uiso 0.565(6) 1 calc PR B 1
C306 C 0.6352(8) 0.3590(7) 1.0305(6) 0.111(3) Uani 0.565(6) 1 d PGU B 1
H306 H 0.6682 0.3853 1.0548 0.134 Uiso 0.565(6) 1 calc PR B 1
C311 C 0.6316(10) 0.3746(10) 0.9642(8) 0.114(3) Uani 0.435(6) 1 d PGU B 2
H311 H 0.6761 0.3608 0.9290 0.137 Uiso 0.435(6) 1 calc PR B 2
C312 C 0.5919(11) 0.4514(9) 0.9674(8) 0.119(3) Uani 0.435(6) 1 d PGU B 2
H312 H 0.6093 0.4901 0.9344 0.143 Uiso 0.435(6) 1 calc PR B 2
C313 C 0.5267(11) 0.4716(7) 1.0189(8) 0.117(3) Uani 0.435(6) 1 d PGU B 2
H313 H 0.4996 0.5241 1.0211 0.141 Uiso 0.435(6) 1 calc PR B 2
C314 C 0.5012(9) 0.4150(10) 1.0672(7) 0.113(3) Uani 0.435(6) 1 d PGU B 2
H314 H 0.4567 0.4288 1.1024 0.135 Uiso 0.435(6) 1 calc PR B 2
C315 C 0.5409(11) 0.3382(8) 1.0640(8) 0.111(3) Uani 0.435(6) 1 d PGU B 2
H315 H 0.5235 0.2996 1.0971 0.133 Uiso 0.435(6) 1 calc PR B 2
C316 C 0.6061(11) 0.3180(7) 1.0126(9) 0.113(3) Uani 0.435(6) 1 d PGU B 2
H316 H 0.6332 0.2655 1.0104 0.135 Uiso 0.435(6) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 2.143(3) . ?
U1 O1 2.163(3) . ?
U1 O2 2.204(3) . ?
U1 O5 2.579(3) . ?
U1 O4 2.599(3) . ?
U1 N1 2.605(3) . ?
U1 Se1 2.9358(5) . ?
Se1 H1 0.8400 . ?
O1 C3 1.368(5) . ?
O2 C10 1.355(5) . ?
O3 C17 1.366(5) . ?
O4 C55 1.440(5) . ?
O4 C56 1.442(5) . ?
O5 C57 1.432(5) . ?
O5 C58 1.442(5) . ?
N1 C15 1.479(5) . ?
N1 C1 1.491(5) . ?
N1 C8 1.503(5) . ?
C1 C2 1.497(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.384(5) . ?
C2 C3 1.405(5) . ?
C3 C4 1.415(5) . ?
C4 C5 1.396(5) . ?
C4 C22 1.533(5) . ?
C5 C6 1.392(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(6) . ?
C6 C32 1.507(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.508(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.393(6) . ?
C9 C10 1.395(6) . ?
C10 C11 1.417(6) . ?
C11 C12 1.404(6) . ?
C11 C33 1.539(6) . ?
C12 C13 1.390(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(6) . ?
C13 C43 1.508(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.385(6) . ?
C16 C17 1.404(6) . ?
C17 C18 1.411(5) . ?
C18 C19 1.407(6) . ?
C18 C44 1.529(6) . ?
C19 C20 1.388(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(6) . ?
C20 C54 1.512(6) . ?
C21 H21A 0.9500 . ?
C22 C27 1.537(5) . ?
C22 C26 1.543(5) . ?
C22 C30 1.544(5) . ?
C23 C28 1.527(6) . ?
C23 C31 1.527(6) . ?
C23 C26 1.537(5) . ?
C23 H23A 1.0000 . ?
C24 C28 1.526(6) . ?
C24 C29 1.533(7) . ?
C24 C30 1.548(6) . ?
C24 H24A 1.0000 . ?
C25 C31 1.524(6) . ?
C25 C29 1.530(7) . ?
C25 C27 1.537(6) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.528(7) . ?
C33 C41 1.538(5) . ?
C33 C37 1.544(6) . ?
C34 C42 1.484(10) . ?
C34 C39 1.515(8) . ?
C34 C37 1.550(7) . ?
C34 H34A 1.0000 . ?
C35 C40 1.523(7) . ?
C35 C39 1.524(6) . ?
C35 C41 1.539(6) . ?
C35 H35A 1.0000 . ?
C36 C38 1.542(7) . ?
C36 C40 1.549(7) . ?
C36 C42 1.556(10) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C48 1.540(5) . ?
C44 C49 1.543(6) . ?
C44 C52 1.544(6) . ?
C45 C50 1.516(8) . ?
C45 C53 1.521(7) . ?
C45 C48 1.538(7) . ?
C45 H45A 1.0000 . ?
C46 C51 1.528(7) . ?
C46 C50 1.535(7) . ?
C46 C52 1.541(6) . ?
C46 H46A 1.0000 . ?
C47 C51 1.524(9) . ?
C47 C49 1.531(7) . ?
C47 C53 1.534(7) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.506(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
U2 O8 2.141(3) . ?
U2 O6 2.158(3) . ?
U2 O7 2.185(3) . ?
U2 O10 2.577(3) . ?
U2 O9 2.598(3) . ?
U2 N2 2.606(3) . ?
U2 Se2 2.9360(5) . ?
Se2 H2 0.8400 . ?
O6 C61 1.372(5) . ?
O7 C68 1.353(5) . ?
O8 C75 1.358(5) . ?
O9 C113 1.440(5) . ?
O9 C114 1.440(5) . ?
O10 C115 1.439(5) . ?
O10 C116 1.443(5) . ?
N2 C59 1.490(5) . ?
N2 C73 1.494(5) . ?
N2 C66 1.497(5) . ?
C59 C60 1.497(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.391(6) . ?
C60 C61 1.407(5) . ?
C61 C62 1.412(6) . ?
C62 C63 1.403(5) . ?
C62 C80 1.535(5) . ?
C63 C64 1.390(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(6) . ?
C64 C90 1.512(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.505(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.397(6) . ?
C67 C68 1.417(5) . ?
C68 C69 1.416(5) . ?
C69 C70 1.398(6) . ?
C69 C91 1.542(6) . ?
C70 C71 1.395(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.381(6) . ?
C71 C101 1.509(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.504(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C79 1.385(5) . ?
C74 C75 1.407(6) . ?
C75 C76 1.415(5) . ?
C76 C77 1.400(5) . ?
C76 C102 1.541(6) . ?
C77 C78 1.392(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.393(6) . ?
C78 C112 1.513(5) . ?
C79 H79A 0.9500 . ?
C80 C88 1.538(6) . ?
C80 C84 1.543(6) . ?
C80 C85 1.550(5) . ?
C81 C86 1.522(7) . ?
C81 C84 1.539(6) . ?
C81 C89 1.540(7) . ?
C81 H81A 1.0000 . ?
C82 C87 1.523(7) . ?
C82 C86 1.537(7) . ?
C82 C88 1.541(6) . ?
C82 H82A 1.0000 . ?
C83 C87 1.528(6) . ?
C83 C89 1.534(6) . ?
C83 C85 1.536(6) . ?
C83 H83A 1.0000 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.536(6) . ?
C91 C95 1.537(7) . ?
C91 C99 1.541(6) . ?
C92 C100 1.495(8) . ?
C92 C97 1.530(7) . ?
C92 C95 1.541(7) . ?
C92 H92A 1.0000 . ?
C93 C97 1.509(7) . ?
C93 C99 1.540(6) . ?
C93 C98 1.543(7) . ?
C93 H93A 1.0000 . ?
C94 C100 1.528(11) . ?
C94 C98 1.532(11) . ?
C94 C96 1.562(8) . ?
C94 H94A 1.0000 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C107 1.541(6) . ?
C102 C110 1.546(6) . ?
C102 C106 1.551(6) . ?
C103 C108 1.521(9) . ?
C103 C111 1.527(8) . ?
C103 C106 1.540(7) . ?
C103 H10F 1.0000 . ?
C104 C109 1.532(7) . ?
C104 C108 1.537(7) . ?
C104 C110 1.542(6) . ?
C104 H10G 1.0000 . ?
C105 C109 1.513(7) . ?
C105 C111 1.537(6) . ?
C105 C107 1.546(6) . ?
C105 H10H 1.0000 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C114 C115 1.496(6) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C211 H211 0.9500 . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H301 0.9500 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C311 H311 0.9500 . ?
C312 C313 1.3900 . ?
C312 H312 0.9500 . ?
C313 C314 1.3900 . ?
C313 H313 0.9500 . ?
C314 C315 1.3900 . ?
C314 H314 0.9500 . ?
C315 C316 1.3900 . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 U1 O1 119.24(10) . . ?
O3 U1 O2 115.88(10) . . ?
O1 U1 O2 100.99(10) . . ?
O3 U1 O5 78.77(10) . . ?
O1 U1 O5 160.84(10) . . ?
O2 U1 O5 74.14(9) . . ?
O3 U1 O4 133.85(10) . . ?
O1 U1 O4 98.21(9) . . ?
O2 U1 O4 78.51(9) . . ?
O5 U1 O4 62.77(9) . . ?
O3 U1 N1 72.58(10) . . ?
O1 U1 N1 75.18(10) . . ?
O2 U1 N1 72.50(10) . . ?
O5 U1 N1 119.36(9) . . ?
O4 U1 N1 148.18(9) . . ?
O3 U1 Se1 78.00(7) . . ?
O1 U1 Se1 89.30(7) . . ?
O2 U1 Se1 154.03(7) . . ?
O5 U1 Se1 88.31(6) . . ?
O4 U1 Se1 76.44(6) . . ?
N1 U1 Se1 133.44(7) . . ?
U1 Se1 H1 109.5 . . ?
C3 O1 U1 143.1(2) . . ?
C10 O2 U1 144.5(2) . . ?
C17 O3 U1 150.5(2) . . ?
C55 O4 C56 111.7(3) . . ?
C55 O4 U1 121.4(2) . . ?
C56 O4 U1 114.0(2) . . ?
C57 O5 C58 111.6(3) . . ?
C57 O5 U1 120.3(2) . . ?
C58 O5 U1 116.3(2) . . ?
C15 N1 C1 107.3(3) . . ?
C15 N1 C8 108.8(3) . . ?
C1 N1 C8 108.8(3) . . ?
C15 N1 U1 112.4(2) . . ?
C1 N1 U1 110.9(2) . . ?
C8 N1 U1 108.7(2) . . ?
N1 C1 C2 115.1(3) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C7 C2 C3 120.4(4) . . ?
C7 C2 C1 119.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
O1 C3 C2 116.8(3) . . ?
O1 C3 C4 123.5(3) . . ?
C2 C3 C4 119.7(3) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C22 119.5(3) . . ?
C3 C4 C22 123.5(3) . . ?
C6 C5 C4 123.5(4) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 C32 121.6(4) . . ?
C5 C6 C32 120.5(4) . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
N1 C8 C9 112.5(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 121.3(4) . . ?
C14 C9 C8 119.1(4) . . ?
C10 C9 C8 119.5(4) . . ?
O2 C10 C9 117.5(4) . . ?
O2 C10 C11 122.6(4) . . ?
C9 C10 C11 119.8(4) . . ?
C12 C11 C10 116.4(4) . . ?
C12 C11 C33 120.0(4) . . ?
C10 C11 C33 123.6(4) . . ?
C13 C12 C11 124.1(4) . . ?
C13 C12 H12A 117.9 . . ?
C11 C12 H12A 117.9 . . ?
C14 C13 C12 117.9(4) . . ?
C14 C13 C43 121.7(4) . . ?
C12 C13 C43 120.4(4) . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
N1 C15 C16 116.9(3) . . ?
N1 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C21 C16 C17 120.4(4) . . ?
C21 C16 C15 118.9(4) . . ?
C17 C16 C15 120.2(4) . . ?
O3 C17 C16 116.6(3) . . ?
O3 C17 C18 122.9(4) . . ?
C16 C17 C18 120.5(4) . . ?
C19 C18 C17 116.0(4) . . ?
C19 C18 C44 120.6(4) . . ?
C17 C18 C44 123.2(4) . . ?
C20 C19 C18 124.2(4) . . ?
C20 C19 H19A 117.9 . . ?
C18 C19 H19A 117.9 . . ?
C21 C20 C19 117.6(4) . . ?
C21 C20 C54 121.0(4) . . ?
C19 C20 C54 121.4(4) . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C4 C22 C27 109.7(3) . . ?
C4 C22 C26 110.3(3) . . ?
C27 C22 C26 109.7(3) . . ?
C4 C22 C30 112.5(3) . . ?
C27 C22 C30 107.5(3) . . ?
C26 C22 C30 107.0(3) . . ?
C28 C23 C31 109.3(3) . . ?
C28 C23 C26 109.6(4) . . ?
C31 C23 C26 109.6(3) . . ?
C28 C23 H23A 109.4 . . ?
C31 C23 H23A 109.4 . . ?
C26 C23 H23A 109.4 . . ?
C28 C24 C29 109.9(4) . . ?
C28 C24 C30 109.8(4) . . ?
C29 C24 C30 108.9(4) . . ?
C28 C24 H24A 109.4 . . ?
C29 C24 H24A 109.4 . . ?
C30 C24 H24A 109.4 . . ?
C31 C25 C29 108.8(4) . . ?
C31 C25 C27 109.9(3) . . ?
C29 C25 C27 109.4(4) . . ?
C31 C25 H25A 109.6 . . ?
C29 C25 H25A 109.6 . . ?
C27 C25 H25A 109.6 . . ?
C23 C26 C22 110.8(3) . . ?
C23 C26 H26A 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C27 C22 110.8(3) . . ?
C25 C27 H27A 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C24 C28 C23 108.9(3) . . ?
C24 C28 H28A 109.9 . . ?
C23 C28 H28A 109.9 . . ?
C24 C28 H28B 109.9 . . ?
C23 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C25 C29 C24 109.3(4) . . ?
C25 C29 H29A 109.8 . . ?
C24 C29 H29A 109.8 . . ?
C25 C29 H29B 109.8 . . ?
C24 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C22 C30 C24 110.9(4) . . ?
C22 C30 H30A 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C25 C31 C23 110.3(4) . . ?
C25 C31 H31A 109.6 . . ?
C23 C31 H31A 109.6 . . ?
C25 C31 H31B 109.6 . . ?
C23 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C41 109.3(4) . . ?
C38 C33 C11 109.6(4) . . ?
C41 C33 C11 111.9(3) . . ?
C38 C33 C37 108.2(4) . . ?
C41 C33 C37 106.3(4) . . ?
C11 C33 C37 111.5(4) . . ?
C42 C34 C39 109.8(5) . . ?
C42 C34 C37 107.9(5) . . ?
C39 C34 C37 110.9(4) . . ?
C42 C34 H34A 109.4 . . ?
C39 C34 H34A 109.4 . . ?
C37 C34 H34A 109.4 . . ?
C40 C35 C39 111.7(4) . . ?
C40 C35 C41 109.5(4) . . ?
C39 C35 C41 108.9(4) . . ?
C40 C35 H35A 108.9 . . ?
C39 C35 H35A 108.9 . . ?
C41 C35 H35A 108.9 . . ?
C38 C36 C40 108.5(4) . . ?
C38 C36 C42 109.2(5) . . ?
C40 C36 C42 108.7(5) . . ?
C38 C36 H36A 110.1 . . ?
C40 C36 H36A 110.1 . . ?
C42 C36 H36A 110.1 . . ?
C33 C37 C34 111.1(4) . . ?
C33 C37 H37A 109.4 . . ?
C34 C37 H37A 109.4 . . ?
C33 C37 H37B 109.4 . . ?
C34 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C33 C38 C36 110.8(4) . . ?
C33 C38 H38A 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C34 C39 C35 108.6(4) . . ?
C34 C39 H39A 110.0 . . ?
C35 C39 H39A 110.0 . . ?
C34 C39 H39B 110.0 . . ?
C35 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C35 C40 C36 108.4(4) . . ?
C35 C40 H40A 110.0 . . ?
C36 C40 H40A 110.0 . . ?
C35 C40 H40B 110.0 . . ?
C36 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C33 C41 C35 111.3(3) . . ?
C33 C41 H41A 109.4 . . ?
C35 C41 H41A 109.4 . . ?
C33 C41 H41B 109.4 . . ?
C35 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C34 C42 C36 111.2(4) . . ?
C34 C42 H42A 109.4 . . ?
C36 C42 H42A 109.4 . . ?
C34 C42 H42B 109.4 . . ?
C36 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 C48 112.9(3) . . ?
C18 C44 C49 111.8(4) . . ?
C48 C44 C49 107.1(3) . . ?
C18 C44 C52 109.1(3) . . ?
C48 C44 C52 108.4(4) . . ?
C49 C44 C52 107.3(4) . . ?
C50 C45 C53 109.9(5) . . ?
C50 C45 C48 109.2(4) . . ?
C53 C45 C48 110.0(4) . . ?
C50 C45 H45A 109.2 . . ?
C53 C45 H45A 109.2 . . ?
C48 C45 H45A 109.2 . . ?
C51 C46 C50 108.5(4) . . ?
C51 C46 C52 109.0(4) . . ?
C50 C46 C52 109.1(4) . . ?
C51 C46 H46A 110.1 . . ?
C50 C46 H46A 110.1 . . ?
C52 C46 H46A 110.1 . . ?
C51 C47 C49 108.9(4) . . ?
C51 C47 C53 109.5(5) . . ?
C49 C47 C53 109.8(4) . . ?
C51 C47 H47A 109.6 . . ?
C49 C47 H47A 109.6 . . ?
C53 C47 H47A 109.6 . . ?
C45 C48 C44 111.2(4) . . ?
C45 C48 H48A 109.4 . . ?
C44 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
C44 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C47 C49 C44 111.9(4) . . ?
C47 C49 H49A 109.2 . . ?
C44 C49 H49A 109.2 . . ?
C47 C49 H49B 109.2 . . ?
C44 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C45 C50 C46 110.2(4) . . ?
C45 C50 H50A 109.6 . . ?
C46 C50 H50A 109.6 . . ?
C45 C50 H50B 109.6 . . ?
C46 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C47 C51 C46 110.3(4) . . ?
C47 C51 H51A 109.6 . . ?
C46 C51 H51A 109.6 . . ?
C47 C51 H51B 109.6 . . ?
C46 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C46 C52 C44 111.3(4) . . ?
C46 C52 H52A 109.4 . . ?
C44 C52 H52A 109.4 . . ?
C46 C52 H52B 109.4 . . ?
C44 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C45 C53 C47 108.6(4) . . ?
C45 C53 H53A 110.0 . . ?
C47 C53 H53A 110.0 . . ?
C45 C53 H53B 110.0 . . ?
C47 C53 H53B 110.0 . . ?
H53A C53 H53B 108.3 . . ?
C20 C54 H54A 109.5 . . ?
C20 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O4 C56 C57 107.2(3) . . ?
O4 C56 H56A 110.3 . . ?
C57 C56 H56A 110.3 . . ?
O4 C56 H56B 110.3 . . ?
C57 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
O5 C57 C56 108.1(3) . . ?
O5 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
O5 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O8 U2 O6 119.42(10) . . ?
O8 U2 O7 115.07(11) . . ?
O6 U2 O7 101.73(10) . . ?
O8 U2 O10 78.55(10) . . ?
O6 U2 O10 160.55(10) . . ?
O7 U2 O10 74.38(10) . . ?
O8 U2 O9 133.65(10) . . ?
O6 U2 O9 98.15(9) . . ?
O7 U2 O9 78.95(9) . . ?
O10 U2 O9 62.45(9) . . ?
O8 U2 N2 72.78(10) . . ?
O6 U2 N2 75.00(10) . . ?
O7 U2 N2 72.50(10) . . ?
O10 U2 N2 120.34(9) . . ?
O9 U2 N2 148.32(9) . . ?
O8 U2 Se2 77.89(8) . . ?
O6 U2 Se2 88.56(7) . . ?
O7 U2 Se2 154.90(7) . . ?
O10 U2 Se2 88.27(7) . . ?
O9 U2 Se2 76.94(6) . . ?
N2 U2 Se2 132.57(7) . . ?
U2 Se2 H2 109.5 . . ?
C61 O6 U2 143.9(2) . . ?
C68 O7 U2 147.1(2) . . ?
C75 O8 U2 150.3(2) . . ?
C113 O9 C114 111.6(3) . . ?
C113 O9 U2 121.8(2) . . ?
C114 O9 U2 114.0(2) . . ?
C115 O10 C116 112.1(3) . . ?
C115 O10 U2 120.9(2) . . ?
C116 O10 U2 116.8(2) . . ?
C59 N2 C73 107.5(3) . . ?
C59 N2 C66 108.6(3) . . ?
C73 N2 C66 109.0(3) . . ?
C59 N2 U2 110.8(2) . . ?
C73 N2 U2 111.2(2) . . ?
C66 N2 U2 109.6(2) . . ?
N2 C59 C60 115.8(3) . . ?
N2 C59 H59A 108.3 . . ?
C60 C59 H59A 108.3 . . ?
N2 C59 H59B 108.3 . . ?
C60 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C65 C60 C61 120.3(4) . . ?
C65 C60 C59 119.3(4) . . ?
C61 C60 C59 120.1(3) . . ?
O6 C61 C60 116.3(3) . . ?
O6 C61 C62 123.7(3) . . ?
C60 C61 C62 119.9(4) . . ?
C63 C62 C61 116.8(4) . . ?
C63 C62 C80 119.5(4) . . ?
C61 C62 C80 123.7(3) . . ?
C64 C63 C62 123.7(4) . . ?
C64 C63 H63A 118.1 . . ?
C62 C63 H63A 118.1 . . ?
C65 C64 C63 117.9(4) . . ?
C65 C64 C90 121.3(4) . . ?
C63 C64 C90 120.7(4) . . ?
C64 C65 C60 120.9(4) . . ?
C64 C65 H65A 119.5 . . ?
C60 C65 H65A 119.5 . . ?
N2 C66 C67 113.4(3) . . ?
N2 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
N2 C66 H66B 108.9 . . ?
C67 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C72 C67 C68 120.2(4) . . ?
C72 C67 C66 119.8(4) . . ?
C68 C67 C66 119.9(4) . . ?
O7 C68 C69 123.8(4) . . ?
O7 C68 C67 116.6(3) . . ?
C69 C68 C67 119.6(4) . . ?
C70 C69 C68 117.2(4) . . ?
C70 C69 C91 120.8(4) . . ?
C68 C69 C91 121.9(4) . . ?
C71 C70 C69 123.6(4) . . ?
C71 C70 H70A 118.2 . . ?
C69 C70 H70A 118.2 . . ?
C72 C71 C70 118.2(4) . . ?
C72 C71 C101 121.9(4) . . ?
C70 C71 C101 120.0(4) . . ?
C71 C72 C67 120.9(4) . . ?
C71 C72 H72A 119.6 . . ?
C67 C72 H72A 119.6 . . ?
N2 C73 C74 116.4(3) . . ?
N2 C73 H73A 108.2 . . ?
C74 C73 H73A 108.2 . . ?
N2 C73 H73B 108.2 . . ?
C74 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?
C79 C74 C75 120.5(4) . . ?
C79 C74 C73 119.1(4) . . ?
C75 C74 C73 119.9(4) . . ?
O8 C75 C74 116.7(3) . . ?
O8 C75 C76 123.0(4) . . ?
C74 C75 C76 120.3(4) . . ?
C77 C76 C75 116.4(4) . . ?
C77 C76 C102 120.9(4) . . ?
C75 C76 C102 122.3(4) . . ?
C78 C77 C76 124.1(4) . . ?
C78 C77 H77A 118.0 . . ?
C76 C77 H77A 118.0 . . ?
C77 C78 C79 117.7(4) . . ?
C77 C78 C112 121.6(4) . . ?
C79 C78 C112 120.7(4) . . ?
C74 C79 C78 120.7(4) . . ?
C74 C79 H79A 119.7 . . ?
C78 C79 H79A 119.7 . . ?
C62 C80 C88 112.7(3) . . ?
C62 C80 C84 109.9(3) . . ?
C88 C80 C84 107.5(3) . . ?
C62 C80 C85 110.1(3) . . ?
C88 C80 C85 107.2(3) . . ?
C84 C80 C85 109.4(3) . . ?
C86 C81 C84 109.9(4) . . ?
C86 C81 C89 109.4(4) . . ?
C84 C81 C89 109.3(4) . . ?
C86 C81 H81A 109.4 . . ?
C84 C81 H81A 109.4 . . ?
C89 C81 H81A 109.4 . . ?
C87 C82 C86 109.8(4) . . ?
C87 C82 C88 109.8(4) . . ?
C86 C82 C88 108.5(4) . . ?
C87 C82 H82A 109.6 . . ?
C86 C82 H82A 109.6 . . ?
C88 C82 H82A 109.6 . . ?
C87 C83 C89 109.9(4) . . ?
C87 C83 C85 109.5(4) . . ?
C89 C83 C85 109.6(4) . . ?
C87 C83 H83A 109.3 . . ?
C89 C83 H83A 109.3 . . ?
C85 C83 H83A 109.3 . . ?
C81 C84 C80 110.5(4) . . ?
C81 C84 H84A 109.6 . . ?
C80 C84 H84A 109.6 . . ?
C81 C84 H84B 109.6 . . ?
C80 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
C83 C85 C80 110.6(3) . . ?
C83 C85 H85A 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C81 C86 C82 109.5(4) . . ?
C81 C86 H86A 109.8 . . ?
C82 C86 H86A 109.8 . . ?
C81 C86 H86B 109.8 . . ?
C82 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
C82 C87 C83 109.2(4) . . ?
C82 C87 H87A 109.8 . . ?
C83 C87 H87A 109.8 . . ?
C82 C87 H87B 109.8 . . ?
C83 C87 H87B 109.8 . . ?
H87A C87 H87B 108.3 . . ?
C80 C88 C82 111.5(4) . . ?
C80 C88 H88A 109.3 . . ?
C82 C88 H88A 109.3 . . ?
C80 C88 H88B 109.3 . . ?
C82 C88 H88B 109.3 . . ?
H88A C88 H88B 108.0 . . ?
C83 C89 C81 109.3(4) . . ?
C83 C89 H89A 109.8 . . ?
C81 C89 H89A 109.8 . . ?
C83 C89 H89B 109.8 . . ?
C81 C89 H89B 109.8 . . ?
H89A C89 H89B 108.3 . . ?
C64 C90 H90A 109.5 . . ?
C64 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C64 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 C95 107.7(4) . . ?
C96 C91 C99 108.0(4) . . ?
C95 C91 C99 108.7(4) . . ?
C96 C91 C69 111.9(4) . . ?
C95 C91 C69 109.3(4) . . ?
C99 C91 C69 111.0(3) . . ?
C100 C92 C97 109.0(6) . . ?
C100 C92 C95 109.1(5) . . ?
C97 C92 C95 110.2(4) . . ?
C100 C92 H92A 109.5 . . ?
C97 C92 H92A 109.5 . . ?
C95 C92 H92A 109.5 . . ?
C97 C93 C99 109.8(4) . . ?
C97 C93 C98 109.2(5) . . ?
C99 C93 C98 108.6(4) . . ?
C97 C93 H93A 109.7 . . ?
C99 C93 H93A 109.7 . . ?
C98 C93 H93A 109.7 . . ?
C100 C94 C98 111.1(5) . . ?
C100 C94 C96 109.7(6) . . ?
C98 C94 C96 107.6(6) . . ?
C100 C94 H94A 109.5 . . ?
C98 C94 H94A 109.5 . . ?
C96 C94 H94A 109.5 . . ?
C91 C95 C92 110.9(5) . . ?
C91 C95 H95A 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 108.0 . . ?
C91 C96 C94 110.3(4) . . ?
C91 C96 H96A 109.6 . . ?
C94 C96 H96A 109.6 . . ?
C91 C96 H96B 109.6 . . ?
C94 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C93 C97 C92 110.6(4) . . ?
C93 C97 H97A 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 108.1 . . ?
C94 C98 C93 108.9(5) . . ?
C94 C98 H98A 109.9 . . ?
C93 C98 H98A 109.9 . . ?
C94 C98 H98B 109.9 . . ?
C93 C98 H98B 109.9 . . ?
H98A C98 H98B 108.3 . . ?
C93 C99 C91 111.0(4) . . ?
C93 C99 H99A 109.4 . . ?
C91 C99 H99A 109.4 . . ?
C93 C99 H99B 109.4 . . ?
C91 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C92 C100 C94 109.8(5) . . ?
C92 C100 H10A 109.7 . . ?
C94 C100 H10A 109.7 . . ?
C92 C100 H10B 109.7 . . ?
C94 C100 H10B 109.7 . . ?
H10A C100 H10B 108.2 . . ?
C71 C101 H10C 109.5 . . ?
C71 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C71 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C107 C102 C76 114.0(3) . . ?
C107 C102 C110 108.4(4) . . ?
C76 C102 C110 108.5(3) . . ?
C107 C102 C106 106.6(4) . . ?
C76 C102 C106 111.2(3) . . ?
C110 C102 C106 107.9(4) . . ?
C108 C103 C111 110.7(5) . . ?
C108 C103 C106 109.8(5) . . ?
C111 C103 C106 109.1(5) . . ?
C108 C103 H10F 109.1 . . ?
C111 C103 H10F 109.1 . . ?
C106 C103 H10F 109.1 . . ?
C109 C104 C108 109.1(4) . . ?
C109 C104 C110 109.7(4) . . ?
C108 C104 C110 108.9(4) . . ?
C109 C104 H10G 109.7 . . ?
C108 C104 H10G 109.7 . . ?
C110 C104 H10G 109.7 . . ?
C109 C105 C111 110.2(4) . . ?
C109 C105 C107 110.4(4) . . ?
C111 C105 C107 109.1(4) . . ?
C109 C105 H10H 109.1 . . ?
C111 C105 H10H 109.1 . . ?
C107 C105 H10H 109.1 . . ?
C103 C106 C102 111.0(4) . . ?
C103 C106 H10I 109.4 . . ?
C102 C106 H10I 109.4 . . ?
C103 C106 H10J 109.4 . . ?
C102 C106 H10J 109.4 . . ?
H10I C106 H10J 108.0 . . ?
C102 C107 C105 110.9(4) . . ?
C102 C107 H10K 109.5 . . ?
C105 C107 H10K 109.5 . . ?
C102 C107 H10L 109.5 . . ?
C105 C107 H10L 109.5 . . ?
H10K C107 H10L 108.1 . . ?
C103 C108 C104 109.4(4) . . ?
C103 C108 H10M 109.8 . . ?
C104 C108 H10M 109.8 . . ?
C103 C108 H10N 109.8 . . ?
C104 C108 H10N 109.8 . . ?
H10M C108 H10N 108.2 . . ?
C105 C109 C104 109.7(4) . . ?
C105 C109 H10O 109.7 . . ?
C104 C109 H10O 109.7 . . ?
C105 C109 H10P 109.7 . . ?
C104 C109 H10P 109.7 . . ?
H10O C109 H10P 108.2 . . ?
C104 C110 C102 111.3(4) . . ?
C104 C110 H11A 109.4 . . ?
C102 C110 H11A 109.4 . . ?
C104 C110 H11B 109.4 . . ?
C102 C110 H11B 109.4 . . ?
H11A C110 H11B 108.0 . . ?
C103 C111 C105 108.2(4) . . ?
C103 C111 H11C 110.1 . . ?
C105 C111 H11C 110.1 . . ?
C103 C111 H11D 110.1 . . ?
C105 C111 H11D 110.1 . . ?
H11C C111 H11D 108.4 . . ?
C78 C112 H11E 109.5 . . ?
C78 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C78 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
O9 C113 H11H 109.5 . . ?
O9 C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
O9 C113 H11J 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
O9 C114 C115 107.5(3) . . ?
O9 C114 H11K 110.2 . . ?
C115 C114 H11K 110.2 . . ?
O9 C114 H11L 110.2 . . ?
C115 C114 H11L 110.2 . . ?
H11K C114 H11L 108.5 . . ?
O10 C115 C114 108.5(3) . . ?
O10 C115 H11M 110.0 . . ?
C114 C115 H11M 110.0 . . ?
O10 C115 H11N 110.0 . . ?
C114 C115 H11N 110.0 . . ?
H11M C115 H11N 108.4 . . ?
O10 C116 H11O 109.5 . . ?
O10 C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
O10 C116 H11Q 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 H201 120.0 . . ?
C206 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 H211 120.0 . . ?
C216 C211 H211 120.0 . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H301 120.0 . . ?
C306 C301 H301 120.0 . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C304 C303 C302 120.0 . . ?
C304 C303 H303 120.0 . . ?
C302 C303 H303 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C312 C311 C316 120.0 . . ?
C312 C311 H311 120.0 . . ?
C316 C311 H311 120.0 . . ?
C313 C312 C311 120.0 . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C312 C313 C314 120.0 . . ?
C312 C313 H313 120.0 . . ?
C314 C313 H313 120.0 . . ?
C315 C314 C313 120.0 . . ?
C315 C314 H314 120.0 . . ?
C313 C314 H314 120.0 . . ?
C314 C315 C316 120.0 . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C315 C316 C311 120.0 . . ?
C315 C316 H316 120.0 . . ?
C311 C316 H316 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 U1 O1 C3 35.3(4) . . . . ?
O2 U1 O1 C3 -92.9(4) . . . . ?
O5 U1 O1 C3 -166.1(3) . . . . ?
O4 U1 O1 C3 -172.7(4) . . . . ?
N1 U1 O1 C3 -24.5(4) . . . . ?
Se1 U1 O1 C3 111.1(4) . . . . ?
O3 U1 O2 C10 -73.0(4) . . . . ?
O1 U1 O2 C10 57.3(4) . . . . ?
O5 U1 O2 C10 -141.7(4) . . . . ?
O4 U1 O2 C10 153.6(4) . . . . ?
N1 U1 O2 C10 -13.1(4) . . . . ?
Se1 U1 O2 C10 169.1(3) . . . . ?
O1 U1 O3 C17 -65.0(5) . . . . ?
O2 U1 O3 C17 56.0(5) . . . . ?
O5 U1 O3 C17 122.0(5) . . . . ?
O4 U1 O3 C17 155.2(5) . . . . ?
N1 U1 O3 C17 -3.8(5) . . . . ?
Se1 U1 O3 C17 -147.3(5) . . . . ?
O3 U1 O4 C55 128.7(3) . . . . ?
O1 U1 O4 C55 -16.6(3) . . . . ?
O2 U1 O4 C55 -116.3(3) . . . . ?
O5 U1 O4 C55 165.8(3) . . . . ?
N1 U1 O4 C55 -91.7(3) . . . . ?
Se1 U1 O4 C55 70.6(3) . . . . ?
O3 U1 O4 C56 -9.6(3) . . . . ?
O1 U1 O4 C56 -154.9(3) . . . . ?
O2 U1 O4 C56 105.4(3) . . . . ?
O5 U1 O4 C56 27.5(3) . . . . ?
N1 U1 O4 C56 130.0(3) . . . . ?
Se1 U1 O4 C56 -67.7(3) . . . . ?
O3 U1 O5 C57 157.7(3) . . . . ?
O1 U1 O5 C57 -3.4(5) . . . . ?
O2 U1 O5 C57 -81.0(3) . . . . ?
O4 U1 O5 C57 4.0(3) . . . . ?
N1 U1 O5 C57 -139.8(3) . . . . ?
Se1 U1 O5 C57 79.6(3) . . . . ?
O3 U1 O5 C58 -62.4(3) . . . . ?
O1 U1 O5 C58 136.5(3) . . . . ?
O2 U1 O5 C58 58.8(3) . . . . ?
O4 U1 O5 C58 143.9(3) . . . . ?
N1 U1 O5 C58 0.1(3) . . . . ?
Se1 U1 O5 C58 -140.5(3) . . . . ?
O3 U1 N1 C15 -33.9(2) . . . . ?
O1 U1 N1 C15 93.9(2) . . . . ?
O2 U1 N1 C15 -159.2(3) . . . . ?
O5 U1 N1 C15 -99.6(2) . . . . ?
O4 U1 N1 C15 175.5(2) . . . . ?
Se1 U1 N1 C15 19.5(3) . . . . ?
O3 U1 N1 C1 -153.9(2) . . . . ?
O1 U1 N1 C1 -26.2(2) . . . . ?
O2 U1 N1 C1 80.7(2) . . . . ?
O5 U1 N1 C1 140.3(2) . . . . ?
O4 U1 N1 C1 55.4(3) . . . . ?
Se1 U1 N1 C1 -100.6(2) . . . . ?
O3 U1 N1 C8 86.6(2) . . . . ?
O1 U1 N1 C8 -145.6(2) . . . . ?
O2 U1 N1 C8 -38.8(2) . . . . ?
O5 U1 N1 C8 20.8(3) . . . . ?
O4 U1 N1 C8 -64.1(3) . . . . ?
Se1 U1 N1 C8 139.9(2) . . . . ?
C15 N1 C1 C2 -55.7(4) . . . . ?
C8 N1 C1 C2 -173.2(3) . . . . ?
U1 N1 C1 C2 67.3(3) . . . . ?
N1 C1 C2 C7 120.3(4) . . . . ?
N1 C1 C2 C3 -65.4(5) . . . . ?
U1 O1 C3 C2 36.1(6) . . . . ?
U1 O1 C3 C4 -143.8(3) . . . . ?
C7 C2 C3 O1 -173.8(3) . . . . ?
C1 C2 C3 O1 11.9(5) . . . . ?
C7 C2 C3 C4 6.0(6) . . . . ?
C1 C2 C3 C4 -168.3(3) . . . . ?
O1 C3 C4 C5 173.7(3) . . . . ?
C2 C3 C4 C5 -6.2(5) . . . . ?
O1 C3 C4 C22 -6.7(6) . . . . ?
C2 C3 C4 C22 173.5(3) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C22 C4 C5 C6 -177.9(4) . . . . ?
C4 C5 C6 C7 2.8(6) . . . . ?
C4 C5 C6 C32 -179.2(4) . . . . ?
C5 C6 C7 C2 -3.1(6) . . . . ?
C32 C6 C7 C2 179.0(4) . . . . ?
C3 C2 C7 C6 -1.2(6) . . . . ?
C1 C2 C7 C6 173.1(3) . . . . ?
C15 N1 C8 C9 -160.3(3) . . . . ?
C1 N1 C8 C9 -43.8(4) . . . . ?
U1 N1 C8 C9 77.0(3) . . . . ?
N1 C8 C9 C14 116.3(4) . . . . ?
N1 C8 C9 C10 -59.5(5) . . . . ?
U1 O2 C10 C9 34.9(6) . . . . ?
U1 O2 C10 C11 -143.0(4) . . . . ?
C14 C9 C10 O2 -174.1(3) . . . . ?
C8 C9 C10 O2 1.6(5) . . . . ?
C14 C9 C10 C11 3.9(6) . . . . ?
C8 C9 C10 C11 179.6(4) . . . . ?
O2 C10 C11 C12 174.0(4) . . . . ?
C9 C10 C11 C12 -3.8(6) . . . . ?
O2 C10 C11 C33 -5.6(6) . . . . ?
C9 C10 C11 C33 176.6(4) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C33 C11 C12 C13 -179.2(4) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C11 C12 C13 C43 -176.9(4) . . . . ?
C12 C13 C14 C9 -1.5(6) . . . . ?
C43 C13 C14 C9 176.8(4) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C8 C9 C14 C13 -176.8(4) . . . . ?
C1 N1 C15 C16 -170.9(3) . . . . ?
C8 N1 C15 C16 -53.4(4) . . . . ?
U1 N1 C15 C16 67.0(4) . . . . ?
N1 C15 C16 C21 130.9(4) . . . . ?
N1 C15 C16 C17 -57.0(5) . . . . ?
U1 O3 C17 C16 15.4(7) . . . . ?
U1 O3 C17 C18 -166.0(3) . . . . ?
C21 C16 C17 O3 -175.5(4) . . . . ?
C15 C16 C17 O3 12.5(5) . . . . ?
C21 C16 C17 C18 5.9(6) . . . . ?
C15 C16 C17 C18 -166.0(4) . . . . ?
O3 C17 C18 C19 176.2(3) . . . . ?
C16 C17 C18 C19 -5.3(6) . . . . ?
O3 C17 C18 C44 -9.0(6) . . . . ?
C16 C17 C18 C44 169.5(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C44 C18 C19 C20 -174.4(4) . . . . ?
C18 C19 C20 C21 3.6(6) . . . . ?
C18 C19 C20 C54 -177.8(4) . . . . ?
C19 C20 C21 C16 -3.1(6) . . . . ?
C54 C20 C21 C16 178.4(4) . . . . ?
C17 C16 C21 C20 -1.6(6) . . . . ?
C15 C16 C21 C20 170.5(4) . . . . ?
C5 C4 C22 C27 -110.9(4) . . . . ?
C3 C4 C22 C27 69.4(5) . . . . ?
C5 C4 C22 C26 128.1(4) . . . . ?
C3 C4 C22 C26 -51.5(5) . . . . ?
C5 C4 C22 C30 8.7(5) . . . . ?
C3 C4 C22 C30 -171.0(4) . . . . ?
C28 C23 C26 C22 61.6(4) . . . . ?
C31 C23 C26 C22 -58.3(4) . . . . ?
C4 C22 C26 C23 177.8(3) . . . . ?
C27 C22 C26 C23 56.8(4) . . . . ?
C30 C22 C26 C23 -59.5(4) . . . . ?
C31 C25 C27 C22 58.4(5) . . . . ?
C29 C25 C27 C22 -61.0(5) . . . . ?
C4 C22 C27 C25 -178.0(3) . . . . ?
C26 C22 C27 C25 -56.7(4) . . . . ?
C30 C22 C27 C25 59.3(4) . . . . ?
C29 C24 C28 C23 -60.3(4) . . . . ?
C30 C24 C28 C23 59.5(5) . . . . ?
C31 C23 C28 C24 59.8(4) . . . . ?
C26 C23 C28 C24 -60.3(4) . . . . ?
C31 C25 C29 C24 -59.6(5) . . . . ?
C27 C25 C29 C24 60.5(5) . . . . ?
C28 C24 C29 C25 60.4(5) . . . . ?
C30 C24 C29 C25 -59.9(5) . . . . ?
C4 C22 C30 C24 -180.0(3) . . . . ?
C27 C22 C30 C24 -59.1(4) . . . . ?
C26 C22 C30 C24 58.7(4) . . . . ?
C28 C24 C30 C22 -60.2(5) . . . . ?
C29 C24 C30 C22 60.3(5) . . . . ?
C29 C25 C31 C23 60.1(4) . . . . ?
C27 C25 C31 C23 -59.6(5) . . . . ?
C28 C23 C31 C25 -60.5(4) . . . . ?
C26 C23 C31 C25 59.6(5) . . . . ?
C12 C11 C33 C38 115.8(5) . . . . ?
C10 C11 C33 C38 -64.6(5) . . . . ?
C12 C11 C33 C41 -122.8(4) . . . . ?
C10 C11 C33 C41 56.7(5) . . . . ?
C12 C11 C33 C37 -3.9(6) . . . . ?
C10 C11 C33 C37 175.7(4) . . . . ?
C38 C33 C37 C34 59.9(6) . . . . ?
C41 C33 C37 C34 -57.4(6) . . . . ?
C11 C33 C37 C34 -179.6(4) . . . . ?
C42 C34 C37 C33 -61.3(6) . . . . ?
C39 C34 C37 C33 59.0(7) . . . . ?
C41 C33 C38 C36 57.4(6) . . . . ?
C11 C33 C38 C36 -179.7(4) . . . . ?
C37 C33 C38 C36 -58.0(6) . . . . ?
C40 C36 C38 C33 -60.9(7) . . . . ?
C42 C36 C38 C33 57.5(6) . . . . ?
C42 C34 C39 C35 60.2(6) . . . . ?
C37 C34 C39 C35 -59.0(7) . . . . ?
C40 C35 C39 C34 -60.6(5) . . . . ?
C41 C35 C39 C34 60.5(5) . . . . ?
C39 C35 C40 C36 59.3(5) . . . . ?
C41 C35 C40 C36 -61.4(5) . . . . ?
C38 C36 C40 C35 62.2(6) . . . . ?
C42 C36 C40 C35 -56.4(5) . . . . ?
C38 C33 C41 C35 -56.3(5) . . . . ?
C11 C33 C41 C35 -177.8(4) . . . . ?
C37 C33 C41 C35 60.3(5) . . . . ?
C40 C35 C41 C33 59.2(5) . . . . ?
C39 C35 C41 C33 -63.2(5) . . . . ?
C39 C34 C42 C36 -60.7(6) . . . . ?
C37 C34 C42 C36 60.2(6) . . . . ?
C38 C36 C42 C34 -59.4(6) . . . . ?
C40 C36 C42 C34 58.9(6) . . . . ?
C19 C18 C44 C48 -128.1(4) . . . . ?
C17 C18 C44 C48 57.4(5) . . . . ?
C19 C18 C44 C49 -7.1(5) . . . . ?
C17 C18 C44 C49 178.3(4) . . . . ?
C19 C18 C44 C52 111.4(4) . . . . ?
C17 C18 C44 C52 -63.1(5) . . . . ?
C50 C45 C48 C44 59.9(5) . . . . ?
C53 C45 C48 C44 -60.9(5) . . . . ?
C18 C44 C48 C45 -178.7(4) . . . . ?
C49 C44 C48 C45 57.7(5) . . . . ?
C52 C44 C48 C45 -57.7(5) . . . . ?
C51 C47 C49 C44 -60.0(5) . . . . ?
C53 C47 C49 C44 59.9(6) . . . . ?
C18 C44 C49 C47 178.0(4) . . . . ?
C48 C44 C49 C47 -57.8(5) . . . . ?
C52 C44 C49 C47 58.4(5) . . . . ?
C53 C45 C50 C46 60.6(5) . . . . ?
C48 C45 C50 C46 -60.3(5) . . . . ?
C51 C46 C50 C45 -59.0(5) . . . . ?
C52 C46 C50 C45 59.7(5) . . . . ?
C49 C47 C51 C46 59.7(5) . . . . ?
C53 C47 C51 C46 -60.3(5) . . . . ?
C50 C46 C51 C47 59.0(5) . . . . ?
C52 C46 C51 C47 -59.7(5) . . . . ?
C51 C46 C52 C44 59.7(5) . . . . ?
C50 C46 C52 C44 -58.6(5) . . . . ?
C18 C44 C52 C46 -179.3(3) . . . . ?
C48 C44 C52 C46 57.4(5) . . . . ?
C49 C44 C52 C46 -58.0(5) . . . . ?
C50 C45 C53 C47 -60.4(6) . . . . ?
C48 C45 C53 C47 60.0(6) . . . . ?
C51 C47 C53 C45 60.1(6) . . . . ?
C49 C47 C53 C45 -59.4(6) . . . . ?
C55 O4 C56 C57 163.1(3) . . . . ?
U1 O4 C56 C57 -54.6(4) . . . . ?
C58 O5 C57 C56 -174.0(3) . . . . ?
U1 O5 C57 C56 -32.5(4) . . . . ?
O4 C56 C57 O5 55.3(4) . . . . ?
O8 U2 O6 C61 -35.4(4) . . . . ?
O7 U2 O6 C61 92.4(4) . . . . ?
O10 U2 O6 C61 168.6(3) . . . . ?
O9 U2 O6 C61 172.7(4) . . . . ?
N2 U2 O6 C61 24.4(4) . . . . ?
Se2 U2 O6 C61 -110.7(4) . . . . ?
O8 U2 O7 C68 70.7(5) . . . . ?
O6 U2 O7 C68 -59.9(5) . . . . ?
O10 U2 O7 C68 139.7(5) . . . . ?
O9 U2 O7 C68 -156.0(5) . . . . ?
N2 U2 O7 C68 10.1(5) . . . . ?
Se2 U2 O7 C68 -172.4(4) . . . . ?
O6 U2 O8 C75 64.8(5) . . . . ?
O7 U2 O8 C75 -56.6(5) . . . . ?
O10 U2 O8 C75 -123.2(5) . . . . ?
O9 U2 O8 C75 -155.5(5) . . . . ?
N2 U2 O8 C75 3.9(5) . . . . ?
Se2 U2 O8 C75 146.1(5) . . . . ?
O8 U2 O9 C113 -131.6(3) . . . . ?
O6 U2 O9 C113 13.8(3) . . . . ?
O7 U2 O9 C113 114.2(3) . . . . ?
O10 U2 O9 C113 -167.8(3) . . . . ?
N2 U2 O9 C113 88.3(3) . . . . ?
Se2 U2 O9 C113 -72.8(3) . . . . ?
O8 U2 O9 C114 6.9(3) . . . . ?
O6 U2 O9 C114 152.2(3) . . . . ?
O7 U2 O9 C114 -107.3(3) . . . . ?
O10 U2 O9 C114 -29.3(2) . . . . ?
N2 U2 O9 C114 -133.2(3) . . . . ?
Se2 U2 O9 C114 65.6(2) . . . . ?
O8 U2 O10 C115 -155.0(3) . . . . ?
O6 U2 O10 C115 3.7(5) . . . . ?
O7 U2 O10 C115 84.6(3) . . . . ?
O9 U2 O10 C115 -0.8(3) . . . . ?
N2 U2 O10 C115 142.9(3) . . . . ?
Se2 U2 O10 C115 -77.0(3) . . . . ?
O8 U2 O10 C116 62.5(3) . . . . ?
O6 U2 O10 C116 -138.7(3) . . . . ?
O7 U2 O10 C116 -57.8(3) . . . . ?
O9 U2 O10 C116 -143.3(3) . . . . ?
N2 U2 O10 C116 0.5(3) . . . . ?
Se2 U2 O10 C116 140.5(3) . . . . ?
O8 U2 N2 C59 154.1(3) . . . . ?
O6 U2 N2 C59 26.2(2) . . . . ?
O7 U2 N2 C59 -81.6(2) . . . . ?
O10 U2 N2 C59 -140.8(2) . . . . ?
O9 U2 N2 C59 -55.0(3) . . . . ?
Se2 U2 N2 C59 99.8(2) . . . . ?
O8 U2 N2 C73 34.6(2) . . . . ?
O6 U2 N2 C73 -93.4(2) . . . . ?
O7 U2 N2 C73 158.8(3) . . . . ?
O10 U2 N2 C73 99.6(2) . . . . ?
O9 U2 N2 C73 -174.5(2) . . . . ?
Se2 U2 N2 C73 -19.7(3) . . . . ?
O8 U2 N2 C66 -86.0(2) . . . . ?
O6 U2 N2 C66 146.0(2) . . . . ?
O7 U2 N2 C66 38.2(2) . . . . ?
O10 U2 N2 C66 -21.0(3) . . . . ?
O9 U2 N2 C66 64.9(3) . . . . ?
Se2 U2 N2 C66 -140.36(19) . . . . ?
C73 N2 C59 C60 54.7(4) . . . . ?
C66 N2 C59 C60 172.6(3) . . . . ?
U2 N2 C59 C60 -67.0(4) . . . . ?
N2 C59 C60 C65 -120.9(4) . . . . ?
N2 C59 C60 C61 64.6(5) . . . . ?
U2 O6 C61 C60 -36.0(6) . . . . ?
U2 O6 C61 C62 144.5(3) . . . . ?
C65 C60 C61 O6 174.0(3) . . . . ?
C59 C60 C61 O6 -11.4(5) . . . . ?
C65 C60 C61 C62 -6.5(6) . . . . ?
C59 C60 C61 C62 168.1(3) . . . . ?
O6 C61 C62 C63 -174.1(3) . . . . ?
C60 C61 C62 C63 6.4(5) . . . . ?
O6 C61 C62 C80 6.4(6) . . . . ?
C60 C61 C62 C80 -173.0(3) . . . . ?
C61 C62 C63 C64 -2.2(6) . . . . ?
C80 C62 C63 C64 177.3(4) . . . . ?
C62 C63 C64 C65 -2.2(6) . . . . ?
C62 C63 C64 C90 179.9(4) . . . . ?
C63 C64 C65 C60 2.3(6) . . . . ?
C90 C64 C65 C60 -179.8(4) . . . . ?
C61 C60 C65 C64 2.0(6) . . . . ?
C59 C60 C65 C64 -172.6(4) . . . . ?
C59 N2 C66 C67 46.2(4) . . . . ?
C73 N2 C66 C67 163.1(3) . . . . ?
U2 N2 C66 C67 -75.0(3) . . . . ?
N2 C66 C67 C72 -119.3(4) . . . . ?
N2 C66 C67 C68 59.5(5) . . . . ?
U2 O7 C68 C69 149.4(4) . . . . ?
U2 O7 C68 C67 -28.7(7) . . . . ?
C72 C67 C68 O7 173.2(4) . . . . ?
C66 C67 C68 O7 -5.5(6) . . . . ?
C72 C67 C68 C69 -4.9(6) . . . . ?
C66 C67 C68 C69 176.4(4) . . . . ?
O7 C68 C69 C70 -173.1(4) . . . . ?
C67 C68 C69 C70 4.9(6) . . . . ?
O7 C68 C69 C91 9.3(6) . . . . ?
C67 C68 C69 C91 -172.8(4) . . . . ?
C68 C69 C70 C71 -1.0(6) . . . . ?
C91 C69 C70 C71 176.7(4) . . . . ?
C69 C70 C71 C72 -3.0(6) . . . . ?
C69 C70 C71 C101 177.9(4) . . . . ?
C70 C71 C72 C67 3.0(6) . . . . ?
C101 C71 C72 C67 -177.9(4) . . . . ?
C68 C67 C72 C71 0.9(6) . . . . ?
C66 C67 C72 C71 179.6(4) . . . . ?
C59 N2 C73 C74 169.9(3) . . . . ?
C66 N2 C73 C74 52.3(4) . . . . ?
U2 N2 C73 C74 -68.6(4) . . . . ?
N2 C73 C74 C79 -129.3(4) . . . . ?
N2 C73 C74 C75 58.4(5) . . . . ?
U2 O8 C75 C74 -16.2(7) . . . . ?
U2 O8 C75 C76 165.1(4) . . . . ?
C79 C74 C75 O8 175.4(4) . . . . ?
C73 C74 C75 O8 -12.5(5) . . . . ?
C79 C74 C75 C76 -5.9(6) . . . . ?
C73 C74 C75 C76 166.2(4) . . . . ?
O8 C75 C76 C77 -175.1(4) . . . . ?
C74 C75 C76 C77 6.2(6) . . . . ?
O8 C75 C76 C102 12.2(6) . . . . ?
C74 C75 C76 C102 -166.5(4) . . . . ?
C75 C76 C77 C78 -1.7(6) . . . . ?
C102 C76 C77 C78 171.1(4) . . . . ?
C76 C77 C78 C79 -3.2(6) . . . . ?
C76 C77 C78 C112 178.3(4) . . . . ?
C75 C74 C79 C78 0.8(6) . . . . ?
C73 C74 C79 C78 -171.4(4) . . . . ?
C77 C78 C79 C74 3.7(6) . . . . ?
C112 C78 C79 C74 -177.9(4) . . . . ?
C63 C62 C80 C88 -11.1(5) . . . . ?
C61 C62 C80 C88 168.3(4) . . . . ?
C63 C62 C80 C84 108.7(4) . . . . ?
C61 C62 C80 C84 -71.9(5) . . . . ?
C63 C62 C80 C85 -130.8(4) . . . . ?
C61 C62 C80 C85 48.7(5) . . . . ?
C86 C81 C84 C80 60.4(5) . . . . ?
C89 C81 C84 C80 -59.8(5) . . . . ?
C62 C80 C84 C81 178.5(4) . . . . ?
C88 C80 C84 C81 -58.5(5) . . . . ?
C85 C80 C84 C81 57.6(5) . . . . ?
C87 C83 C85 C80 -61.4(5) . . . . ?
C89 C83 C85 C80 59.2(5) . . . . ?
C62 C80 C85 C83 -178.1(3) . . . . ?
C88 C80 C85 C83 59.0(4) . . . . ?
C84 C80 C85 C83 -57.3(4) . . . . ?
C84 C81 C86 C82 -60.3(5) . . . . ?
C89 C81 C86 C82 59.8(5) . . . . ?
C87 C82 C86 C81 -60.4(5) . . . . ?
C88 C82 C86 C81 59.7(5) . . . . ?
C86 C82 C87 C83 60.0(5) . . . . ?
C88 C82 C87 C83 -59.2(5) . . . . ?
C89 C83 C87 C82 -60.0(5) . . . . ?
C85 C83 C87 C82 60.5(5) . . . . ?
C62 C80 C88 C82 -179.4(4) . . . . ?
C84 C80 C88 C82 59.4(5) . . . . ?
C85 C80 C88 C82 -58.1(5) . . . . ?
C87 C82 C88 C80 59.5(5) . . . . ?
C86 C82 C88 C80 -60.5(5) . . . . ?
C87 C83 C89 C81 59.7(5) . . . . ?
C85 C83 C89 C81 -60.7(5) . . . . ?
C86 C81 C89 C83 -59.6(5) . . . . ?
C84 C81 C89 C83 60.9(5) . . . . ?
C70 C69 C91 C96 -4.5(6) . . . . ?
C68 C69 C91 C96 173.0(5) . . . . ?
C70 C69 C91 C95 -123.8(4) . . . . ?
C68 C69 C91 C95 53.7(5) . . . . ?
C70 C69 C91 C99 116.2(4) . . . . ?
C68 C69 C91 C99 -66.2(5) . . . . ?
C96 C91 C95 C92 59.6(5) . . . . ?
C99 C91 C95 C92 -57.2(5) . . . . ?
C69 C91 C95 C92 -178.5(4) . . . . ?
C100 C92 C95 C91 -61.9(6) . . . . ?
C97 C92 C95 C91 57.7(6) . . . . ?
C95 C91 C96 C94 -57.7(7) . . . . ?
C99 C91 C96 C94 59.6(7) . . . . ?
C69 C91 C96 C94 -178.0(5) . . . . ?
C100 C94 C96 C91 58.6(7) . . . . ?
C98 C94 C96 C91 -62.4(7) . . . . ?
C99 C93 C97 C92 58.6(5) . . . . ?
C98 C93 C97 C92 -60.4(5) . . . . ?
C100 C92 C97 C93 61.6(5) . . . . ?
C95 C92 C97 C93 -58.1(6) . . . . ?
C100 C94 C98 C93 -57.4(6) . . . . ?
C96 C94 C98 C93 62.6(7) . . . . ?
C97 C93 C98 C94 57.7(6) . . . . ?
C99 C93 C98 C94 -62.0(7) . . . . ?
C97 C93 C99 C91 -59.1(5) . . . . ?
C98 C93 C99 C91 60.2(6) . . . . ?
C96 C91 C99 C93 -58.7(5) . . . . ?
C95 C91 C99 C93 57.9(5) . . . . ?
C69 C91 C99 C93 178.2(4) . . . . ?
C97 C92 C100 C94 -59.5(6) . . . . ?
C95 C92 C100 C94 60.8(7) . . . . ?
C98 C94 C100 C92 59.1(7) . . . . ?
C96 C94 C100 C92 -59.6(7) . . . . ?
C77 C76 C102 C107 128.8(4) . . . . ?
C75 C76 C102 C107 -58.9(5) . . . . ?
C77 C76 C102 C110 -110.2(4) . . . . ?
C75 C76 C102 C110 62.1(5) . . . . ?
C77 C76 C102 C106 8.2(6) . . . . ?
C75 C76 C102 C106 -179.4(4) . . . . ?
C108 C103 C106 C102 59.7(5) . . . . ?
C111 C103 C106 C102 -61.8(6) . . . . ?
C107 C102 C106 C103 59.2(5) . . . . ?
C76 C102 C106 C103 -176.0(4) . . . . ?
C110 C102 C106 C103 -57.1(5) . . . . ?
C76 C102 C107 C105 177.8(4) . . . . ?
C110 C102 C107 C105 56.8(5) . . . . ?
C106 C102 C107 C105 -59.1(5) . . . . ?
C109 C105 C107 C102 -59.3(5) . . . . ?
C111 C105 C107 C102 61.8(5) . . . . ?
C111 C103 C108 C104 60.0(5) . . . . ?
C106 C103 C108 C104 -60.6(5) . . . . ?
C109 C104 C108 C103 -59.0(5) . . . . ?
C110 C104 C108 C103 60.6(5) . . . . ?
C111 C105 C109 C104 -60.8(5) . . . . ?
C107 C105 C109 C104 59.7(5) . . . . ?
C108 C104 C109 C105 59.8(5) . . . . ?
C110 C104 C109 C105 -59.3(5) . . . . ?
C109 C104 C110 C102 58.9(5) . . . . ?
C108 C104 C110 C102 -60.3(5) . . . . ?
C107 C102 C110 C104 -57.2(5) . . . . ?
C76 C102 C110 C104 178.5(3) . . . . ?
C106 C102 C110 C104 57.9(5) . . . . ?
C108 C103 C111 C105 -59.6(6) . . . . ?
C106 C103 C111 C105 61.4(6) . . . . ?
C109 C105 C111 C103 59.9(5) . . . . ?
C107 C105 C111 C103 -61.4(6) . . . . ?
C113 O9 C114 C115 -161.9(3) . . . . ?
U2 O9 C114 C115 55.4(4) . . . . ?
C116 O10 C115 C114 172.6(3) . . . . ?
U2 O10 C115 C114 28.5(4) . . . . ?
O9 C114 C115 O10 -53.1(4) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.391
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.118






# start Validation Reply Form
_vrf_PLAT220_sf1318              
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        4.3 Ratio 
RESPONSE: This is caused by a vibrating adamantyl group (C91 to C100).
;
_vrf_PLAT232_sf1318              
;
PROBLEM: Hirshfeld Test Diff (M-X)  U1     --  Se1     ..       12.0 su    
RESPONSE: This is caused by vibration of the terminal SeH group.
;
_vrf_PLAT910_sf1318              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         21 Why ? 
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2Th=54deg. Please refer to the completeness statistics.
;
_database_code_depnum_ccdc_archive 'CCDC 1020772'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sf1405

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H77 N O5 Te U'
_chemical_formula_sum            'C58 H77 N O5 Te U'
_chemical_formula_weight         1233.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2439(15)
_cell_length_b                   12.9994(17)
_cell_length_c                   18.636(3)
_cell_angle_alpha                102.273(4)
_cell_angle_beta                 101.519(4)
_cell_angle_gamma                100.806(4)
_cell_volume                     2531.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      29.66

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    3.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_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  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            152787
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.70
_reflns_number_total             13024
_reflns_number_gt                12668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

 Treatment of hydrogen atoms: The tentative position of the Te bound
 hydrogen H1 was taken from a difference fourier and it was subsequently
 treated using a riding model. All other hydrogen atoms were placed in
 positions of optimized geometry. The isotropic displacement parameters of
 all H atoms were tied to those of their corresponding carrier atoms by a
 factor of 1.2 or 1.5.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+4.5803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13024
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.286853(7) 0.804513(6) 0.194593(4) 0.01153(3) Uani 1 1 d . . .
Te1 Te 0.005757(14) 0.811239(14) 0.154480(10) 0.02435(4) Uani 1 1 d . . .
H1 H -0.0838 0.7585 0.1426 0.037 Uiso 1 1 d R . .
O1 O 0.26028(14) 0.65068(12) 0.22057(9) 0.0137(3) Uani 1 1 d . . .
O2 O 0.36048(14) 0.88134(13) 0.31163(9) 0.0156(3) Uani 1 1 d . . .
O3 O 0.38624(14) 0.92395(12) 0.15108(9) 0.0147(3) Uani 1 1 d . . .
O4 O 0.24486(17) 0.69311(14) 0.06060(10) 0.0226(3) Uani 1 1 d . . .
O5 O 0.3249(2) 0.51781(17) -0.01091(12) 0.0353(5) Uani 1 1 d . . .
N1 N 0.51014(16) 0.77529(14) 0.21888(10) 0.0122(3) Uani 1 1 d . . .
C1 C 0.5026(2) 0.65609(17) 0.20832(12) 0.0143(4) Uani 1 1 d . . .
H1A H 0.5876 0.6443 0.2108 0.017 Uiso 1 1 calc R . .
H1B H 0.4501 0.6170 0.1569 0.017 Uiso 1 1 calc R . .
C2 C 0.4504(2) 0.60634(16) 0.26483(12) 0.0139(4) Uani 1 1 d . . .
C3 C 0.32607(19) 0.60390(16) 0.26840(12) 0.0128(4) Uani 1 1 d . . .
C4 C 0.27374(19) 0.55443(16) 0.31908(12) 0.0133(4) Uani 1 1 d . . .
C5 C 0.3514(2) 0.50819(19) 0.36459(13) 0.0186(4) Uani 1 1 d . . .
H5 H 0.3182 0.4742 0.3991 0.022 Uiso 1 1 calc R . .
C6 C 0.4752(2) 0.50929(19) 0.36208(14) 0.0199(4) Uani 1 1 d . . .
C7 C 0.5230(2) 0.55960(18) 0.31171(13) 0.0170(4) Uani 1 1 d . . .
H7 H 0.6071 0.5621 0.3093 0.020 Uiso 1 1 calc R . .
C8 C 0.58951(19) 0.83490(17) 0.29636(12) 0.0134(4) Uani 1 1 d . . .
H8A H 0.6780 0.8389 0.2955 0.016 Uiso 1 1 calc R . .
H8B H 0.5701 0.7910 0.3318 0.016 Uiso 1 1 calc R . .
C9 C 0.57773(19) 0.94841(17) 0.32862(12) 0.0122(4) Uani 1 1 d . . .
C10 C 0.46368(19) 0.96579(17) 0.34280(12) 0.0123(4) Uani 1 1 d . . .
C11 C 0.45559(19) 1.06600(17) 0.38640(12) 0.0138(4) Uani 1 1 d . . .
C12 C 0.5650(2) 1.14858(17) 0.41077(13) 0.0175(4) Uani 1 1 d . . .
H12 H 0.5629 1.2170 0.4404 0.021 Uiso 1 1 calc R . .
C13 C 0.6775(2) 1.13558(18) 0.39373(13) 0.0174(4) Uani 1 1 d . . .
C14 C 0.68293(19) 1.03463(18) 0.35350(12) 0.0153(4) Uani 1 1 d . . .
H14 H 0.7596 1.0242 0.3428 0.018 Uiso 1 1 calc R . .
C15 C 0.5692(2) 0.80626(17) 0.15894(12) 0.0148(4) Uani 1 1 d . . .
H15A H 0.5126 0.7663 0.1088 0.018 Uiso 1 1 calc R . .
H15B H 0.6477 0.7815 0.1625 0.018 Uiso 1 1 calc R . .
C16 C 0.5988(2) 0.92480(17) 0.16171(12) 0.0141(4) Uani 1 1 d . . .
C17 C 0.50306(19) 0.97978(17) 0.15312(12) 0.0133(4) Uani 1 1 d . . .
C18 C 0.5281(2) 1.08767(17) 0.14692(12) 0.0139(4) Uani 1 1 d . . .
C19 C 0.6535(2) 1.13750(18) 0.15455(13) 0.0164(4) Uani 1 1 d . . .
H19 H 0.6733 1.2110 0.1525 0.020 Uiso 1 1 calc R . .
C20 C 0.7508(2) 1.08504(19) 0.16492(13) 0.0170(4) Uani 1 1 d . . .
C21 C 0.7216(2) 0.97733(18) 0.16751(12) 0.0160(4) Uani 1 1 d . . .
H21 H 0.7858 0.9393 0.1733 0.019 Uiso 1 1 calc R . .
C22 C 0.13756(19) 0.54871(17) 0.32271(12) 0.0132(4) Uani 1 1 d . . .
C23 C -0.0274(2) 0.6543(2) 0.34220(17) 0.0263(5) Uani 1 1 d . . .
H23 H -0.0429 0.7287 0.3535 0.032 Uiso 1 1 calc R . .
C24 C -0.0351(2) 0.48470(19) 0.38487(13) 0.0181(4) Uani 1 1 d . . .
H24 H -0.0544 0.4479 0.4246 0.022 Uiso 1 1 calc R . .
C25 C -0.0887(2) 0.4742(2) 0.24664(14) 0.0258(5) Uani 1 1 d . . .
H25 H -0.1438 0.4312 0.1960 0.031 Uiso 1 1 calc R . .
C26 C 0.1115(2) 0.66268(18) 0.34256(14) 0.0200(4) Uani 1 1 d . . .
H26A H 0.1646 0.7043 0.3933 0.024 Uiso 1 1 calc R . .
H26B H 0.1332 0.7021 0.3052 0.024 Uiso 1 1 calc R . .
C27 C 0.0488(2) 0.4814(2) 0.24527(13) 0.0208(5) Uani 1 1 d . . .
H27A H 0.0676 0.5156 0.2049 0.025 Uiso 1 1 calc R . .
H27B H 0.0630 0.4074 0.2335 0.025 Uiso 1 1 calc R . .
C28 C -0.0591(2) 0.5978(2) 0.40288(15) 0.0243(5) Uani 1 1 d . . .
H28A H -0.0066 0.6404 0.4536 0.029 Uiso 1 1 calc R . .
H28B H -0.1479 0.5925 0.4034 0.029 Uiso 1 1 calc R . .
C29 C -0.1198(2) 0.4189(2) 0.30759(14) 0.0242(5) Uani 1 1 d . . .
H29A H -0.2085 0.4141 0.3082 0.029 Uiso 1 1 calc R . .
H29B H -0.1070 0.3444 0.2962 0.029 Uiso 1 1 calc R . .
C30 C 0.1024(2) 0.49168(18) 0.38311(13) 0.0173(4) Uani 1 1 d . . .
H30A H 0.1165 0.4176 0.3717 0.021 Uiso 1 1 calc R . .
H30B H 0.1572 0.5323 0.4336 0.021 Uiso 1 1 calc R . .
C31 C -0.1101(2) 0.5879(2) 0.26387(17) 0.0301(6) Uani 1 1 d . . .
H31A H -0.1992 0.5838 0.2631 0.036 Uiso 1 1 calc R . .
H31B H -0.0898 0.6238 0.2246 0.036 Uiso 1 1 calc R . .
C32 C 0.5543(3) 0.4551(3) 0.41040(18) 0.0335(6) Uani 1 1 d . . .
H32A H 0.5100 0.4317 0.4466 0.050 Uiso 1 1 calc R . .
H32B H 0.6340 0.5066 0.4381 0.050 Uiso 1 1 calc R . .
H32C H 0.5701 0.3920 0.3779 0.050 Uiso 1 1 calc R . .
C33 C 0.3344(2) 1.08344(17) 0.40709(13) 0.0144(4) Uani 1 1 d . . .
C34 C 0.2297(3) 1.2127(2) 0.4795(2) 0.0422(9) Uani 1 1 d . . .
H34 H 0.2443 1.2867 0.5139 0.051 Uiso 1 1 calc R . .
C35 C 0.1616(2) 1.01515(19) 0.46639(13) 0.0177(4) Uani 1 1 d . . .
H35 H 0.1309 0.9592 0.4922 0.021 Uiso 1 1 calc R . .
C36 C 0.1096(2) 1.0886(3) 0.35422(16) 0.0321(6) Uani 1 1 d . . .
H36 H 0.0453 1.0809 0.3065 0.039 Uiso 1 1 calc R . .
C37 C 0.3532(3) 1.1965(2) 0.4608(2) 0.0370(7) Uani 1 1 d . . .
H37A H 0.4163 1.2043 0.5082 0.044 Uiso 1 1 calc R . .
H37B H 0.3850 1.2530 0.4365 0.044 Uiso 1 1 calc R . .
C38 C 0.2332(2) 1.0741(2) 0.33509(15) 0.0256(5) Uani 1 1 d . . .
H38A H 0.2627 1.1302 0.3098 0.031 Uiso 1 1 calc R . .
H38B H 0.2190 1.0022 0.2994 0.031 Uiso 1 1 calc R . .
C39 C 0.1819(2) 1.1277(2) 0.51875(15) 0.0295(6) Uani 1 1 d . . .
H39A H 0.1022 1.1379 0.5307 0.035 Uiso 1 1 calc R . .
H39B H 0.2435 1.1357 0.5669 0.035 Uiso 1 1 calc R . .
C40 C 0.0643(2) 1.0028(2) 0.39352(13) 0.0217(5) Uani 1 1 d . . .
H40A H -0.0160 1.0111 0.4053 0.026 Uiso 1 1 calc R . .
H40B H 0.0503 0.9296 0.3595 0.026 Uiso 1 1 calc R . .
C41 C 0.2855(2) 0.99947(18) 0.44831(12) 0.0156(4) Uani 1 1 d . . .
H41A H 0.2727 0.9253 0.4159 0.019 Uiso 1 1 calc R . .
H41B H 0.3484 1.0077 0.4960 0.019 Uiso 1 1 calc R . .
C42 C 0.1321(3) 1.2014(3) 0.4065(2) 0.0483(10) Uani 1 1 d . . .
H42A H 0.0530 1.2129 0.4186 0.058 Uiso 1 1 calc R . .
H42B H 0.1620 1.2569 0.3810 0.058 Uiso 1 1 calc R . .
C43 C 0.7916(2) 1.2286(2) 0.42143(17) 0.0268(5) Uani 1 1 d . . .
H43A H 0.7669 1.2964 0.4379 0.040 Uiso 1 1 calc R . .
H43B H 0.8330 1.2330 0.3802 0.040 Uiso 1 1 calc R . .
H43C H 0.8494 1.2169 0.4641 0.040 Uiso 1 1 calc R . .
C44 C 0.4242(2) 1.14600(17) 0.12693(12) 0.0139(4) Uani 1 1 d . . .
C45 C 0.2321(2) 1.1364(2) 0.02524(13) 0.0204(4) Uani 1 1 d . . .
H45 H 0.1780 1.0939 -0.0258 0.025 Uiso 1 1 calc R . .
C46 C 0.3685(2) 1.31712(19) 0.10055(15) 0.0218(5) Uani 1 1 d . . .
H46 H 0.4044 1.3925 0.0985 0.026 Uiso 1 1 calc R . .
C47 C 0.2361(2) 1.20597(19) 0.16206(13) 0.0193(4) Uani 1 1 d . . .
H47 H 0.1846 1.2080 0.2001 0.023 Uiso 1 1 calc R . .
C48 C 0.3389(2) 1.08246(19) 0.04788(12) 0.0177(4) Uani 1 1 d . . .
H48A H 0.3891 1.0797 0.0098 0.021 Uiso 1 1 calc R . .
H48B H 0.3037 1.0071 0.0487 0.021 Uiso 1 1 calc R . .
C49 C 0.3442(2) 1.15306(18) 0.18560(12) 0.0166(4) Uani 1 1 d . . .
H49A H 0.3098 1.0793 0.1898 0.020 Uiso 1 1 calc R . .
H49B H 0.3975 1.1963 0.2359 0.020 Uiso 1 1 calc R . .
C50 C 0.2866(2) 1.2522(2) 0.02247(14) 0.0236(5) Uani 1 1 d . . .
H50A H 0.3371 1.2506 -0.0154 0.028 Uiso 1 1 calc R . .
H50B H 0.2180 1.2871 0.0072 0.028 Uiso 1 1 calc R . .
C51 C 0.2896(2) 1.32167(19) 0.15886(15) 0.0228(5) Uani 1 1 d . . .
H51A H 0.3421 1.3650 0.2094 0.027 Uiso 1 1 calc R . .
H51B H 0.2207 1.3565 0.1441 0.027 Uiso 1 1 calc R . .
C52 C 0.4754(2) 1.26303(19) 0.12333(15) 0.0203(4) Uani 1 1 d . . .
H52A H 0.5295 1.3059 0.1735 0.024 Uiso 1 1 calc R . .
H52B H 0.5269 1.2620 0.0860 0.024 Uiso 1 1 calc R . .
C53 C 0.1539(2) 1.1398(2) 0.08388(14) 0.0210(5) Uani 1 1 d . . .
H53A H 0.1185 1.0651 0.0860 0.025 Uiso 1 1 calc R . .
H53B H 0.0837 1.1732 0.0689 0.025 Uiso 1 1 calc R . .
C54 C 0.8837(2) 1.1423(2) 0.17123(17) 0.0264(5) Uani 1 1 d . . .
H54A H 0.9310 1.1636 0.2245 0.040 Uiso 1 1 calc R . .
H54B H 0.8840 1.2070 0.1522 0.040 Uiso 1 1 calc R . .
H54C H 0.9226 1.0933 0.1411 0.040 Uiso 1 1 calc R . .
C55 C 0.2281(4) 0.7455(2) -0.00047(16) 0.0387(7) Uani 1 1 d . . .
H55A H 0.2598 0.7091 -0.0417 0.058 Uiso 1 1 calc R . .
H55B H 0.2741 0.8218 0.0181 0.058 Uiso 1 1 calc R . .
H55C H 0.1390 0.7412 -0.0193 0.058 Uiso 1 1 calc R . .
C56 C 0.1714(3) 0.5835(2) 0.03927(16) 0.0292(6) Uani 1 1 d . . .
H56A H 0.0817 0.5840 0.0279 0.035 Uiso 1 1 calc R . .
H56B H 0.1888 0.5512 0.0827 0.035 Uiso 1 1 calc R . .
C57 C 0.1965(3) 0.5147(2) -0.02736(16) 0.0299(6) Uani 1 1 d . . .
H57A H 0.1469 0.4393 -0.0381 0.036 Uiso 1 1 calc R . .
H57B H 0.1729 0.5422 -0.0725 0.036 Uiso 1 1 calc R . .
C58 C 0.3564(3) 0.4606(3) -0.07645(19) 0.0395(7) Uani 1 1 d . . .
H58A H 0.3025 0.3870 -0.0949 0.059 Uiso 1 1 calc R . .
H58B H 0.4440 0.4569 -0.0630 0.059 Uiso 1 1 calc R . .
H58C H 0.3442 0.4989 -0.1163 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 2.1172(16) . ?
U1 O3 2.1362(15) . ?
U1 O1 2.1373(15) . ?
U1 O4 2.5082(17) . ?
U1 N1 2.5747(18) . ?
U1 Te1 3.1215(4) . ?
Te1 H1 1.0582 . ?
O1 C3 1.359(2) . ?
O2 C10 1.368(2) . ?
O3 C17 1.365(2) . ?
O4 C56 1.435(3) . ?
O4 C55 1.445(3) . ?
O5 C57 1.406(4) . ?
O5 C58 1.433(3) . ?
N1 C8 1.494(3) . ?
N1 C15 1.496(3) . ?
N1 C1 1.504(3) . ?
C1 C2 1.505(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.388(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.400(3) . ?
C4 C22 1.535(3) . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 C32 1.510(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.390(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.410(3) . ?
C11 C12 1.395(3) . ?
C11 C33 1.532(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 C43 1.505(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.502(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.393(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.412(3) . ?
C18 C19 1.402(3) . ?
C18 C44 1.536(3) . ?
C19 C20 1.397(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C54 1.509(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.546(3) . ?
C22 C30 1.548(3) . ?
C22 C27 1.551(3) . ?
C23 C28 1.537(3) . ?
C23 C31 1.537(4) . ?
C23 C26 1.543(3) . ?
C23 H23 1.0000 . ?
C24 C28 1.524(3) . ?
C24 C29 1.528(3) . ?
C24 C30 1.539(3) . ?
C24 H24 1.0000 . ?
C25 C31 1.519(4) . ?
C25 C29 1.530(3) . ?
C25 C27 1.536(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.542(3) . ?
C33 C38 1.542(3) . ?
C33 C41 1.544(3) . ?
C34 C39 1.524(4) . ?
C34 C42 1.528(6) . ?
C34 C37 1.538(4) . ?
C34 H34 1.0000 . ?
C35 C40 1.521(3) . ?
C35 C39 1.525(3) . ?
C35 C41 1.537(3) . ?
C35 H35 1.0000 . ?
C36 C42 1.523(5) . ?
C36 C40 1.524(4) . ?
C36 C38 1.537(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C52 1.543(3) . ?
C44 C48 1.547(3) . ?
C44 C49 1.547(3) . ?
C45 C50 1.531(3) . ?
C45 C53 1.532(3) . ?
C45 C48 1.534(3) . ?
C45 H45 1.0000 . ?
C46 C50 1.526(4) . ?
C46 C51 1.532(3) . ?
C46 C52 1.536(3) . ?
C46 H46 1.0000 . ?
C47 C51 1.530(3) . ?
C47 C53 1.532(3) . ?
C47 C49 1.540(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.477(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O3 98.18(6) . . ?
O2 U1 O1 89.34(6) . . ?
O3 U1 O1 150.82(6) . . ?
O2 U1 O4 165.90(6) . . ?
O3 U1 O4 82.00(6) . . ?
O1 U1 O4 84.07(6) . . ?
O2 U1 N1 77.42(6) . . ?
O3 U1 N1 76.46(6) . . ?
O1 U1 N1 77.78(6) . . ?
O4 U1 N1 88.98(6) . . ?
O2 U1 Te1 107.28(4) . . ?
O3 U1 Te1 107.20(4) . . ?
O1 U1 Te1 97.22(4) . . ?
O4 U1 Te1 85.96(4) . . ?
N1 U1 Te1 173.25(4) . . ?
U1 Te1 H1 139.3 . . ?
C3 O1 U1 136.10(13) . . ?
C10 O2 U1 126.01(13) . . ?
C17 O3 U1 143.55(13) . . ?
C56 O4 C55 112.6(2) . . ?
C56 O4 U1 119.43(15) . . ?
C55 O4 U1 119.13(15) . . ?
C57 O5 C58 110.2(2) . . ?
C8 N1 C15 111.09(16) . . ?
C8 N1 C1 108.73(16) . . ?
C15 N1 C1 105.60(15) . . ?
C8 N1 U1 113.54(12) . . ?
C15 N1 U1 108.73(12) . . ?
C1 N1 U1 108.82(12) . . ?
N1 C1 C2 115.62(17) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C7 C2 C3 119.81(19) . . ?
C7 C2 C1 120.28(19) . . ?
C3 C2 C1 119.88(19) . . ?
O1 C3 C2 116.61(18) . . ?
O1 C3 C4 122.45(19) . . ?
C2 C3 C4 120.93(19) . . ?
C5 C4 C3 116.59(19) . . ?
C5 C4 C22 121.59(19) . . ?
C3 C4 C22 121.80(19) . . ?
C6 C5 C4 123.6(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C5 117.7(2) . . ?
C7 C6 C32 120.4(2) . . ?
C5 C6 C32 121.8(2) . . ?
C2 C7 C6 121.3(2) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C9 117.56(17) . . ?
N1 C8 H8A 107.9 . . ?
C9 C8 H8A 107.9 . . ?
N1 C8 H8B 107.9 . . ?
C9 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C14 C9 C10 119.04(19) . . ?
C14 C9 C8 120.23(18) . . ?
C10 C9 C8 120.23(18) . . ?
O2 C10 C9 116.96(18) . . ?
O2 C10 C11 121.35(18) . . ?
C9 C10 C11 121.68(19) . . ?
C12 C11 C10 116.25(19) . . ?
C12 C11 C33 121.54(19) . . ?
C10 C11 C33 122.21(18) . . ?
C13 C12 C11 123.2(2) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C43 120.9(2) . . ?
C12 C13 C43 120.3(2) . . ?
C13 C14 C9 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
N1 C15 C16 116.31(17) . . ?
N1 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C21 C16 C17 120.4(2) . . ?
C21 C16 C15 118.93(19) . . ?
C17 C16 C15 120.49(19) . . ?
O3 C17 C16 116.76(18) . . ?
O3 C17 C18 122.46(19) . . ?
C16 C17 C18 120.78(19) . . ?
C19 C18 C17 116.49(19) . . ?
C19 C18 C44 120.76(19) . . ?
C17 C18 C44 122.60(18) . . ?
C20 C19 C18 123.6(2) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C21 C20 C19 118.2(2) . . ?
C21 C20 C54 120.6(2) . . ?
C19 C20 C54 121.2(2) . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C4 C22 C26 111.94(17) . . ?
C4 C22 C30 112.17(17) . . ?
C26 C22 C30 106.95(17) . . ?
C4 C22 C27 109.45(17) . . ?
C26 C22 C27 109.39(19) . . ?
C30 C22 C27 106.77(17) . . ?
C28 C23 C31 109.4(2) . . ?
C28 C23 C26 109.3(2) . . ?
C31 C23 C26 109.5(2) . . ?
C28 C23 H23 109.5 . . ?
C31 C23 H23 109.5 . . ?
C26 C23 H23 109.5 . . ?
C28 C24 C29 109.2(2) . . ?
C28 C24 C30 110.41(18) . . ?
C29 C24 C30 109.33(19) . . ?
C28 C24 H24 109.3 . . ?
C29 C24 H24 109.3 . . ?
C30 C24 H24 109.3 . . ?
C31 C25 C29 109.6(2) . . ?
C31 C25 C27 109.1(2) . . ?
C29 C25 C27 110.0(2) . . ?
C31 C25 H25 109.4 . . ?
C29 C25 H25 109.4 . . ?
C27 C25 H25 109.4 . . ?
C23 C26 C22 110.80(18) . . ?
C23 C26 H26A 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C27 C22 110.97(19) . . ?
C25 C27 H27A 109.4 . . ?
C22 C27 H27A 109.4 . . ?
C25 C27 H27B 109.4 . . ?
C22 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C24 C28 C23 108.93(19) . . ?
C24 C28 H28A 109.9 . . ?
C23 C28 H28A 109.9 . . ?
C24 C28 H28B 109.9 . . ?
C23 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C24 C29 C25 109.24(19) . . ?
C24 C29 H29A 109.8 . . ?
C25 C29 H29A 109.8 . . ?
C24 C29 H29B 109.8 . . ?
C25 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C24 C30 C22 111.44(18) . . ?
C24 C30 H30A 109.3 . . ?
C22 C30 H30A 109.3 . . ?
C24 C30 H30B 109.3 . . ?
C22 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C25 C31 C23 109.9(2) . . ?
C25 C31 H31A 109.7 . . ?
C23 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C23 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 C37 111.99(18) . . ?
C11 C33 C38 110.32(18) . . ?
C37 C33 C38 107.5(2) . . ?
C11 C33 C41 110.94(17) . . ?
C37 C33 C41 106.8(2) . . ?
C38 C33 C41 109.21(18) . . ?
C39 C34 C42 109.2(2) . . ?
C39 C34 C37 109.7(3) . . ?
C42 C34 C37 109.7(3) . . ?
C39 C34 H34 109.4 . . ?
C42 C34 H34 109.4 . . ?
C37 C34 H34 109.4 . . ?
C40 C35 C39 109.4(2) . . ?
C40 C35 C41 110.00(18) . . ?
C39 C35 C41 109.75(19) . . ?
C40 C35 H35 109.2 . . ?
C39 C35 H35 109.2 . . ?
C41 C35 H35 109.2 . . ?
C42 C36 C40 110.0(2) . . ?
C42 C36 C38 108.6(3) . . ?
C40 C36 C38 109.5(2) . . ?
C42 C36 H36 109.6 . . ?
C40 C36 H36 109.6 . . ?
C38 C36 H36 109.6 . . ?
C34 C37 C33 111.0(2) . . ?
C34 C37 H37A 109.4 . . ?
C33 C37 H37A 109.4 . . ?
C34 C37 H37B 109.4 . . ?
C33 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C36 C38 C33 111.3(2) . . ?
C36 C38 H38A 109.4 . . ?
C33 C38 H38A 109.4 . . ?
C36 C38 H38B 109.4 . . ?
C33 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C35 109.1(2) . . ?
C34 C39 H39A 109.9 . . ?
C35 C39 H39A 109.9 . . ?
C34 C39 H39B 109.9 . . ?
C35 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C35 C40 C36 109.6(2) . . ?
C35 C40 H40A 109.7 . . ?
C36 C40 H40A 109.7 . . ?
C35 C40 H40B 109.8 . . ?
C36 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C35 C41 C33 110.55(18) . . ?
C35 C41 H41A 109.5 . . ?
C33 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C33 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C36 C42 C34 109.5(2) . . ?
C36 C42 H42A 109.8 . . ?
C34 C42 H42A 109.8 . . ?
C36 C42 H42B 109.8 . . ?
C34 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 C52 112.75(17) . . ?
C18 C44 C48 108.53(17) . . ?
C52 C44 C48 107.70(18) . . ?
C18 C44 C49 111.76(17) . . ?
C52 C44 C49 106.91(18) . . ?
C48 C44 C49 109.06(18) . . ?
C50 C45 C53 109.4(2) . . ?
C50 C45 C48 109.4(2) . . ?
C53 C45 C48 109.43(19) . . ?
C50 C45 H45 109.5 . . ?
C53 C45 H45 109.5 . . ?
C48 C45 H45 109.5 . . ?
C50 C46 C51 109.7(2) . . ?
C50 C46 C52 109.3(2) . . ?
C51 C46 C52 110.0(2) . . ?
C50 C46 H46 109.2 . . ?
C51 C46 H46 109.2 . . ?
C52 C46 H46 109.2 . . ?
C51 C47 C53 109.59(19) . . ?
C51 C47 C49 109.36(19) . . ?
C53 C47 C49 109.62(19) . . ?
C51 C47 H47 109.4 . . ?
C53 C47 H47 109.4 . . ?
C49 C47 H47 109.4 . . ?
C45 C48 C44 110.87(18) . . ?
C45 C48 H48A 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C47 C49 C44 110.88(18) . . ?
C47 C49 H49A 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C46 C50 C45 109.44(19) . . ?
C46 C50 H50A 109.8 . . ?
C45 C50 H50A 109.8 . . ?
C46 C50 H50B 109.8 . . ?
C45 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C47 C51 C46 108.76(19) . . ?
C47 C51 H51A 109.9 . . ?
C46 C51 H51A 109.9 . . ?
C47 C51 H51B 109.9 . . ?
C46 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C46 C52 C44 111.12(18) . . ?
C46 C52 H52A 109.4 . . ?
C44 C52 H52A 109.4 . . ?
C46 C52 H52B 109.4 . . ?
C44 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C45 C53 C47 109.74(19) . . ?
C45 C53 H53A 109.7 . . ?
C47 C53 H53A 109.7 . . ?
C45 C53 H53B 109.7 . . ?
C47 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C20 C54 H54A 109.5 . . ?
C20 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O4 C56 C57 113.3(2) . . ?
O4 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
O4 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
O5 C57 C56 108.0(2) . . ?
O5 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
O5 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 U1 O1 C3 -41.07(19) . . . . ?
O3 U1 O1 C3 64.7(2) . . . . ?
O4 U1 O1 C3 126.45(19) . . . . ?
N1 U1 O1 C3 36.20(18) . . . . ?
Te1 U1 O1 C3 -148.41(18) . . . . ?
O3 U1 O2 C10 -14.76(16) . . . . ?
O1 U1 O2 C10 136.94(16) . . . . ?
O4 U1 O2 C10 75.0(3) . . . . ?
N1 U1 O2 C10 59.31(16) . . . . ?
Te1 U1 O2 C10 -125.71(15) . . . . ?
O2 U1 O3 C17 56.2(2) . . . . ?
O1 U1 O3 C17 -47.3(3) . . . . ?
O4 U1 O3 C17 -109.5(2) . . . . ?
N1 U1 O3 C17 -18.6(2) . . . . ?
Te1 U1 O3 C17 167.3(2) . . . . ?
O2 U1 O4 C56 88.2(3) . . . . ?
O3 U1 O4 C56 180.00(19) . . . . ?
O1 U1 O4 C56 25.71(18) . . . . ?
N1 U1 O4 C56 103.54(18) . . . . ?
Te1 U1 O4 C56 -71.99(18) . . . . ?
O2 U1 O4 C55 -126.7(3) . . . . ?
O3 U1 O4 C55 -34.9(2) . . . . ?
O1 U1 O4 C55 170.8(2) . . . . ?
N1 U1 O4 C55 -111.4(2) . . . . ?
Te1 U1 O4 C55 73.1(2) . . . . ?
O2 U1 N1 C8 -7.48(13) . . . . ?
O3 U1 N1 C8 94.27(13) . . . . ?
O1 U1 N1 C8 -99.56(13) . . . . ?
O4 U1 N1 C8 176.29(13) . . . . ?
O2 U1 N1 C15 -131.69(13) . . . . ?
O3 U1 N1 C15 -29.94(12) . . . . ?
O1 U1 N1 C15 136.23(13) . . . . ?
O4 U1 N1 C15 52.09(13) . . . . ?
O2 U1 N1 C1 113.75(13) . . . . ?
O3 U1 N1 C1 -144.49(13) . . . . ?
O1 U1 N1 C1 21.68(12) . . . . ?
O4 U1 N1 C1 -62.47(13) . . . . ?
C8 N1 C1 C2 58.3(2) . . . . ?
C15 N1 C1 C2 177.62(18) . . . . ?
U1 N1 C1 C2 -65.81(19) . . . . ?
N1 C1 C2 C7 -118.8(2) . . . . ?
N1 C1 C2 C3 63.4(3) . . . . ?
U1 O1 C3 C2 -52.8(3) . . . . ?
U1 O1 C3 C4 127.65(19) . . . . ?
C7 C2 C3 O1 -179.64(19) . . . . ?
C1 C2 C3 O1 -1.8(3) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 177.82(19) . . . . ?
O1 C3 C4 C5 179.28(19) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
O1 C3 C4 C22 0.9(3) . . . . ?
C2 C3 C4 C22 -178.67(19) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C22 C4 C5 C6 178.6(2) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C5 C6 C32 -177.9(2) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C1 C2 C7 C6 -177.3(2) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C32 C6 C7 C2 177.6(2) . . . . ?
C15 N1 C8 C9 83.0(2) . . . . ?
C1 N1 C8 C9 -161.17(17) . . . . ?
U1 N1 C8 C9 -39.9(2) . . . . ?
N1 C8 C9 C14 -124.7(2) . . . . ?
N1 C8 C9 C10 63.5(3) . . . . ?
U1 O2 C10 C9 -59.4(2) . . . . ?
U1 O2 C10 C11 119.90(19) . . . . ?
C14 C9 C10 O2 174.47(19) . . . . ?
C8 C9 C10 O2 -13.6(3) . . . . ?
C14 C9 C10 C11 -4.8(3) . . . . ?
C8 C9 C10 C11 167.07(19) . . . . ?
O2 C10 C11 C12 -175.59(19) . . . . ?
C9 C10 C11 C12 3.7(3) . . . . ?
O2 C10 C11 C33 5.3(3) . . . . ?
C9 C10 C11 C33 -175.46(19) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C33 C11 C12 C13 179.4(2) . . . . ?
C11 C12 C13 C14 -2.9(4) . . . . ?
C11 C12 C13 C43 179.5(2) . . . . ?
C12 C13 C14 C9 1.8(3) . . . . ?
C43 C13 C14 C9 179.3(2) . . . . ?
C10 C9 C14 C13 2.0(3) . . . . ?
C8 C9 C14 C13 -169.9(2) . . . . ?
C8 N1 C15 C16 -56.7(2) . . . . ?
C1 N1 C15 C16 -174.40(18) . . . . ?
U1 N1 C15 C16 69.0(2) . . . . ?
N1 C15 C16 C21 122.6(2) . . . . ?
N1 C15 C16 C17 -61.9(3) . . . . ?
U1 O3 C17 C16 33.6(3) . . . . ?
U1 O3 C17 C18 -146.41(18) . . . . ?
C21 C16 C17 O3 -177.31(19) . . . . ?
C15 C16 C17 O3 7.3(3) . . . . ?
C21 C16 C17 C18 2.7(3) . . . . ?
C15 C16 C17 C18 -172.66(19) . . . . ?
O3 C17 C18 C19 176.23(19) . . . . ?
C16 C17 C18 C19 -3.8(3) . . . . ?
O3 C17 C18 C44 -8.3(3) . . . . ?
C16 C17 C18 C44 171.66(19) . . . . ?
C17 C18 C19 C20 2.4(3) . . . . ?
C44 C18 C19 C20 -173.2(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C20 C54 178.8(2) . . . . ?
C19 C20 C21 C16 -1.5(3) . . . . ?
C54 C20 C21 C16 180.0(2) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C15 C16 C21 C20 175.5(2) . . . . ?
C5 C4 C22 C26 122.5(2) . . . . ?
C3 C4 C22 C26 -59.2(3) . . . . ?
C5 C4 C22 C30 2.3(3) . . . . ?
C3 C4 C22 C30 -179.45(19) . . . . ?
C5 C4 C22 C27 -116.0(2) . . . . ?
C3 C4 C22 C27 62.2(3) . . . . ?
C28 C23 C26 C22 61.8(3) . . . . ?
C31 C23 C26 C22 -58.1(3) . . . . ?
C4 C22 C26 C23 177.39(19) . . . . ?
C30 C22 C26 C23 -59.4(2) . . . . ?
C27 C22 C26 C23 55.9(2) . . . . ?
C31 C25 C27 C22 59.7(3) . . . . ?
C29 C25 C27 C22 -60.5(3) . . . . ?
C4 C22 C27 C25 -179.81(19) . . . . ?
C26 C22 C27 C25 -56.8(2) . . . . ?
C30 C22 C27 C25 58.6(2) . . . . ?
C29 C24 C28 C23 -61.3(2) . . . . ?
C30 C24 C28 C23 58.9(3) . . . . ?
C31 C23 C28 C24 59.9(3) . . . . ?
C26 C23 C28 C24 -60.0(3) . . . . ?
C28 C24 C29 C25 61.5(3) . . . . ?
C30 C24 C29 C25 -59.4(3) . . . . ?
C31 C25 C29 C24 -60.3(3) . . . . ?
C27 C25 C29 C24 59.7(3) . . . . ?
C28 C24 C30 C22 -59.4(2) . . . . ?
C29 C24 C30 C22 60.8(2) . . . . ?
C4 C22 C30 C24 -178.89(18) . . . . ?
C26 C22 C30 C24 58.0(2) . . . . ?
C27 C22 C30 C24 -59.0(2) . . . . ?
C29 C25 C31 C23 59.2(3) . . . . ?
C27 C25 C31 C23 -61.3(3) . . . . ?
C28 C23 C31 C25 -59.1(3) . . . . ?
C26 C23 C31 C25 60.7(3) . . . . ?
C12 C11 C33 C37 -4.1(3) . . . . ?
C10 C11 C33 C37 175.0(2) . . . . ?
C12 C11 C33 C38 115.5(2) . . . . ?
C10 C11 C33 C38 -65.4(3) . . . . ?
C12 C11 C33 C41 -123.3(2) . . . . ?
C10 C11 C33 C41 55.8(3) . . . . ?
C39 C34 C37 C33 60.6(4) . . . . ?
C42 C34 C37 C33 -59.4(3) . . . . ?
C11 C33 C37 C34 179.0(3) . . . . ?
C38 C33 C37 C34 57.7(3) . . . . ?
C41 C33 C37 C34 -59.4(3) . . . . ?
C42 C36 C38 C33 61.3(3) . . . . ?
C40 C36 C38 C33 -58.7(3) . . . . ?
C11 C33 C38 C36 178.6(2) . . . . ?
C37 C33 C38 C36 -59.0(3) . . . . ?
C41 C33 C38 C36 56.4(3) . . . . ?
C42 C34 C39 C35 61.0(3) . . . . ?
C37 C34 C39 C35 -59.3(3) . . . . ?
C40 C35 C39 C34 -61.0(3) . . . . ?
C41 C35 C39 C34 59.8(3) . . . . ?
C39 C35 C40 C36 59.8(3) . . . . ?
C41 C35 C40 C36 -60.8(3) . . . . ?
C42 C36 C40 C35 -59.0(3) . . . . ?
C38 C36 C40 C35 60.2(3) . . . . ?
C40 C35 C41 C33 59.2(2) . . . . ?
C39 C35 C41 C33 -61.3(2) . . . . ?
C11 C33 C41 C35 -178.06(18) . . . . ?
C37 C33 C41 C35 59.6(2) . . . . ?
C38 C33 C41 C35 -56.3(2) . . . . ?
C40 C36 C42 C34 59.1(3) . . . . ?
C38 C36 C42 C34 -60.6(3) . . . . ?
C39 C34 C42 C36 -60.1(3) . . . . ?
C37 C34 C42 C36 60.2(3) . . . . ?
C19 C18 C44 C52 -4.5(3) . . . . ?
C17 C18 C44 C52 -179.8(2) . . . . ?
C19 C18 C44 C48 114.7(2) . . . . ?
C17 C18 C44 C48 -60.6(3) . . . . ?
C19 C18 C44 C49 -125.0(2) . . . . ?
C17 C18 C44 C49 59.7(3) . . . . ?
C50 C45 C48 C44 60.2(2) . . . . ?
C53 C45 C48 C44 -59.6(2) . . . . ?
C18 C44 C48 C45 179.31(18) . . . . ?
C52 C44 C48 C45 -58.3(2) . . . . ?
C49 C44 C48 C45 57.3(2) . . . . ?
C51 C47 C49 C44 -61.5(2) . . . . ?
C53 C47 C49 C44 58.7(2) . . . . ?
C18 C44 C49 C47 -176.77(18) . . . . ?
C52 C44 C49 C47 59.4(2) . . . . ?
C48 C44 C49 C47 -56.8(2) . . . . ?
C51 C46 C50 C45 -60.7(2) . . . . ?
C52 C46 C50 C45 60.1(2) . . . . ?
C53 C45 C50 C46 59.6(2) . . . . ?
C48 C45 C50 C46 -60.3(2) . . . . ?
C53 C47 C51 C46 -60.2(2) . . . . ?
C49 C47 C51 C46 60.0(2) . . . . ?
C50 C46 C51 C47 60.7(2) . . . . ?
C52 C46 C51 C47 -59.6(3) . . . . ?
C50 C46 C52 C44 -60.2(2) . . . . ?
C51 C46 C52 C44 60.4(3) . . . . ?
C18 C44 C52 C46 178.06(19) . . . . ?
C48 C44 C52 C46 58.4(2) . . . . ?
C49 C44 C52 C46 -58.7(2) . . . . ?
C50 C45 C53 C47 -59.3(2) . . . . ?
C48 C45 C53 C47 60.5(2) . . . . ?
C51 C47 C53 C45 60.0(2) . . . . ?
C49 C47 C53 C45 -60.1(2) . . . . ?
C55 O4 C56 C57 56.9(3) . . . . ?
U1 O4 C56 C57 -155.91(19) . . . . ?
C58 O5 C57 C56 -174.5(2) . . . . ?
O4 C56 C57 O5 56.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.976
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.088






# start Validation Reply Form
_vrf_PLAT971_sf1405              
;
PROBLEM: Check Calcd Residual Density  0.76A From      U1       2.61 eA-3  
RESPONSE: This single residual electron density maximum at a very short 
distance from the U atom is very likely caused by either truncation effects 
or a non-optimal absorption correction.
;
_database_code_depnum_ccdc_archive 'CCDC 1020773'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sf1406

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C108 H134 N2 O6 S2 U2, 2.25(C6 H6), 0.5(C6 H14)
;
_chemical_formula_sum            'C124.50 H154.50 N2 O6 S2 U2'
_chemical_formula_weight         2315.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1756(16)
_cell_length_b                   16.817(2)
_cell_length_c                   28.662(4)
_cell_angle_alpha                85.233(5)
_cell_angle_beta                 87.451(5)
_cell_angle_gamma                88.366(5)
_cell_volume                     5361.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9453
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.56

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2359
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_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  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            334803
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         29.80
_reflns_number_total             30030
_reflns_number_gt                26603
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

 The compound crystallized with a total of 2.25 molecules of benzene and
 half a molecule of n-hexane. The 0.25 benzene is situated on a
 crystallographic inversion center and is occupied by only 50 %. The
 n-hexane molecule is situated on a crystallographic inversion center.
Treatment of hydrogen atoms: The tentative position of the S bound hydrogen
 atoms H1S and H2S were taken from a difference fourier and they were
 subsequently treated using a riding model. All other hydrogen atoms were
 placed in positions of optimized geometry. The isotropic displacement
 parameters of all H atoms were tied to those of their corresponding carrier
 atoms by a factor of 1.2 or 1.5.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+9.3776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30030
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.044550(7) 0.359842(5) 0.765382(3) 0.00956(2) Uani 1 1 d . . .
U2 U 0.178384(7) 0.203414(5) 0.685787(3) 0.01048(2) Uani 1 1 d . . .
S1 S -0.07219(5) 0.21837(4) 0.71217(2) 0.01561(11) Uani 1 1 d . . .
H1S H -0.0762 0.1795 0.7495 0.019 Uiso 1 1 d R . .
S2 S 0.20576(5) 0.31391(4) 0.75975(2) 0.01587(11) Uani 1 1 d . . .
H2S H 0.2106 0.2591 0.7902 0.019 Uiso 1 1 d R . .
O1 O -0.02323(14) 0.43414(9) 0.70261(5) 0.0111(3) Uani 1 1 d . . .
O2 O -0.07188(14) 0.46657(10) 0.80043(5) 0.0131(3) Uani 1 1 d . . .
O3 O -0.14317(14) 0.29132(10) 0.81816(6) 0.0132(3) Uani 1 1 d . . .
O4 O 0.27226(14) 0.12224(10) 0.73246(6) 0.0145(3) Uani 1 1 d . . .
O5 O 0.20220(14) 0.12883(9) 0.62928(6) 0.0141(3) Uani 1 1 d . . .
O6 O 0.16247(14) 0.29971(9) 0.63396(6) 0.0124(3) Uani 1 1 d . . .
N1 N -0.26180(16) 0.39766(11) 0.74910(7) 0.0108(3) Uani 1 1 d . . .
N2 N 0.39648(17) 0.22549(11) 0.66024(7) 0.0125(4) Uani 1 1 d . . .
C1 C -0.2682(2) 0.41735(13) 0.69696(8) 0.0124(4) Uani 1 1 d . . .
H1A H -0.2318 0.3723 0.6807 0.015 Uiso 1 1 calc R . .
H1B H -0.3535 0.4223 0.6890 0.015 Uiso 1 1 calc R . .
C2 C -0.2066(2) 0.49278(13) 0.67855(8) 0.0119(4) Uani 1 1 d . . .
C3 C -0.0825(2) 0.49886(13) 0.68175(8) 0.0110(4) Uani 1 1 d . . .
C4 C -0.0236(2) 0.56957(13) 0.66515(8) 0.0122(4) Uani 1 1 d . . .
C5 C -0.0954(2) 0.63069(14) 0.64487(9) 0.0172(5) Uani 1 1 d . . .
H5A H -0.0578 0.6786 0.6329 0.021 Uiso 1 1 calc R . .
C6 C -0.2189(2) 0.62629(14) 0.64088(9) 0.0185(5) Uani 1 1 d . . .
C7 C -0.2735(2) 0.55612(14) 0.65799(9) 0.0155(4) Uani 1 1 d . . .
H7A H -0.3575 0.5513 0.6556 0.019 Uiso 1 1 calc R . .
C8 C -0.3106(2) 0.46603(14) 0.77450(8) 0.0135(4) Uani 1 1 d . . .
H8A H -0.3991 0.4656 0.7739 0.016 Uiso 1 1 calc R . .
H8B H -0.2844 0.5159 0.7567 0.016 Uiso 1 1 calc R . .
C9 C -0.2771(2) 0.46928(14) 0.82478(8) 0.0125(4) Uani 1 1 d . . .
C10 C -0.1569(2) 0.47879(13) 0.83492(8) 0.0115(4) Uani 1 1 d . . .
C11 C -0.1255(2) 0.50067(13) 0.87910(8) 0.0115(4) Uani 1 1 d . . .
C12 C -0.2186(2) 0.50516(15) 0.91301(8) 0.0164(5) Uani 1 1 d . . .
H12A H -0.1998 0.5191 0.9432 0.020 Uiso 1 1 calc R . .
C13 C -0.3376(2) 0.49029(16) 0.90482(9) 0.0186(5) Uani 1 1 d . . .
C14 C -0.3658(2) 0.47343(15) 0.86015(8) 0.0164(5) Uani 1 1 d . . .
H14A H -0.4468 0.4646 0.8536 0.020 Uiso 1 1 calc R . .
C15 C -0.3379(2) 0.32618(14) 0.75942(8) 0.0131(4) Uani 1 1 d . . .
H15A H -0.3054 0.2842 0.7398 0.016 Uiso 1 1 calc R . .
H15B H -0.4191 0.3410 0.7486 0.016 Uiso 1 1 calc R . .
C16 C -0.3520(2) 0.28928(14) 0.80884(8) 0.0140(4) Uani 1 1 d . . .
C17 C -0.2531(2) 0.26714(13) 0.83598(8) 0.0130(4) Uani 1 1 d . . .
C18 C -0.2683(2) 0.22184(13) 0.87933(8) 0.0123(4) Uani 1 1 d . . .
C19 C -0.3852(2) 0.19939(16) 0.89289(9) 0.0209(5) Uani 1 1 d . . .
H19A H -0.3973 0.1674 0.9215 0.025 Uiso 1 1 calc R . .
C20 C -0.4845(2) 0.22113(17) 0.86688(9) 0.0227(5) Uani 1 1 d . . .
C21 C -0.4665(2) 0.26738(16) 0.82510(9) 0.0190(5) Uani 1 1 d . . .
H21A H -0.5334 0.2845 0.8072 0.023 Uiso 1 1 calc R . .
C22 C 0.1111(2) 0.58044(13) 0.66964(8) 0.0114(4) Uani 1 1 d . . .
C23 C 0.2778(2) 0.58871(17) 0.72629(9) 0.0208(5) Uani 1 1 d . . .
H23A H 0.2964 0.5855 0.7602 0.025 Uiso 1 1 calc R . .
C24 C 0.2849(2) 0.67435(14) 0.65126(9) 0.0161(4) Uani 1 1 d . . .
H24A H 0.3071 0.7278 0.6359 0.019 Uiso 1 1 calc R . .
C25 C 0.3206(2) 0.52741(14) 0.65034(9) 0.0168(5) Uani 1 1 d . . .
H25A H 0.3674 0.4846 0.6348 0.020 Uiso 1 1 calc R . .
C26 C 0.1432(2) 0.57685(15) 0.72169(8) 0.0170(5) Uani 1 1 d . . .
H26A H 0.0970 0.6189 0.7374 0.020 Uiso 1 1 calc R . .
H26B H 0.1207 0.5245 0.7375 0.020 Uiso 1 1 calc R . .
C27 C 0.1861(2) 0.51588(14) 0.64522(8) 0.0153(4) Uani 1 1 d . . .
H27A H 0.1639 0.4623 0.6593 0.018 Uiso 1 1 calc R . .
H27B H 0.1684 0.5191 0.6116 0.018 Uiso 1 1 calc R . .
C28 C 0.3140(2) 0.67008(16) 0.70290(9) 0.0220(5) Uani 1 1 d . . .
H28A H 0.2699 0.7132 0.7184 0.026 Uiso 1 1 calc R . .
H28B H 0.4009 0.6773 0.7059 0.026 Uiso 1 1 calc R . .
C29 C 0.3557(2) 0.60906(15) 0.62704(9) 0.0173(5) Uani 1 1 d . . .
H29A H 0.3380 0.6125 0.5934 0.021 Uiso 1 1 calc R . .
H29B H 0.4427 0.6164 0.6296 0.021 Uiso 1 1 calc R . .
C30 C 0.1504(2) 0.66296(13) 0.64704(9) 0.0153(4) Uani 1 1 d . . .
H30G H 0.1312 0.6679 0.6135 0.018 Uiso 1 1 calc R . .
H30H H 0.1051 0.7055 0.6626 0.018 Uiso 1 1 calc R . .
C31 C 0.3486(2) 0.52276(16) 0.70229(9) 0.0218(5) Uani 1 1 d . . .
H31A H 0.4356 0.5293 0.7055 0.026 Uiso 1 1 calc R . .
H31B H 0.3267 0.4699 0.7175 0.026 Uiso 1 1 calc R . .
C32 C -0.2897(3) 0.69721(17) 0.62048(13) 0.0322(7) Uani 1 1 d . . .
H32A H -0.3745 0.6838 0.6203 0.048 Uiso 1 1 calc R . .
H32B H -0.2598 0.7117 0.5883 0.048 Uiso 1 1 calc R . .
H32C H -0.2811 0.7423 0.6395 0.048 Uiso 1 1 calc R . .
C33 C 0.0039(2) 0.51975(14) 0.88898(8) 0.0118(4) Uani 1 1 d . . .
C34 C 0.1413(2) 0.57103(16) 0.94752(9) 0.0200(5) Uani 1 1 d . . .
H34A H 0.1435 0.5922 0.9791 0.024 Uiso 1 1 calc R . .
C35 C 0.1851(2) 0.60118(15) 0.86172(9) 0.0175(5) Uani 1 1 d . . .
H35A H 0.2165 0.6420 0.8372 0.021 Uiso 1 1 calc R . .
C36 C 0.2151(2) 0.46194(15) 0.89845(9) 0.0172(5) Uani 1 1 d . . .
H36A H 0.2655 0.4119 0.8979 0.021 Uiso 1 1 calc R . .
C37 C 0.0118(2) 0.55233(15) 0.93753(8) 0.0164(5) Uani 1 1 d . . .
H37A H -0.0388 0.6015 0.9387 0.020 Uiso 1 1 calc R . .
H37B H -0.0194 0.5124 0.9620 0.020 Uiso 1 1 calc R . .
C38 C 0.0853(2) 0.44379(14) 0.88877(8) 0.0143(4) Uani 1 1 d . . .
H38A H 0.0547 0.4031 0.9130 0.017 Uiso 1 1 calc R . .
H38B H 0.0829 0.4216 0.8579 0.017 Uiso 1 1 calc R . .
C39 C 0.1906(2) 0.63330(16) 0.91004(9) 0.0222(5) Uani 1 1 d . . .
H39A H 0.1425 0.6836 0.9108 0.027 Uiso 1 1 calc R . .
H39B H 0.2745 0.6448 0.9163 0.027 Uiso 1 1 calc R . .
C40 C 0.2627(2) 0.52415(15) 0.86051(9) 0.0181(5) Uani 1 1 d . . .
H40A H 0.2600 0.5032 0.8293 0.022 Uiso 1 1 calc R . .
H40B H 0.3470 0.5357 0.8661 0.022 Uiso 1 1 calc R . .
C41 C 0.0548(2) 0.58402(14) 0.85221(8) 0.0146(4) Uani 1 1 d . . .
H41A H 0.0508 0.5653 0.8205 0.018 Uiso 1 1 calc R . .
H41B H 0.0056 0.6338 0.8533 0.018 Uiso 1 1 calc R . .
C42 C 0.2186(2) 0.49421(17) 0.94682(9) 0.0215(5) Uani 1 1 d . . .
H42A H 0.3023 0.5055 0.9536 0.026 Uiso 1 1 calc R . .
H42B H 0.1879 0.4539 0.9712 0.026 Uiso 1 1 calc R . .
C43 C -0.4328(2) 0.4949(2) 0.94352(10) 0.0316(7) Uani 1 1 d . . .
H43A H -0.5107 0.4828 0.9317 0.047 Uiso 1 1 calc R . .
H43B H -0.4361 0.5487 0.9543 0.047 Uiso 1 1 calc R . .
H43C H -0.4135 0.4560 0.9697 0.047 Uiso 1 1 calc R . .
C44 C -0.1646(2) 0.20117(14) 0.91182(8) 0.0145(4) Uani 1 1 d . . .
C45 C 0.0467(2) 0.14352(16) 0.91920(9) 0.0229(5) Uani 1 1 d . . .
H45A H 0.1153 0.1184 0.9017 0.027 Uiso 1 1 calc R . .
C46 C -0.0987(3) 0.12543(16) 0.98725(9) 0.0233(5) Uani 1 1 d . . .
H46A H -0.1261 0.0882 1.0144 0.028 Uiso 1 1 calc R . .
C47 C -0.0183(2) 0.26068(15) 0.96366(9) 0.0189(5) Uani 1 1 d . . .
H47A H 0.0082 0.3115 0.9753 0.023 Uiso 1 1 calc R . .
C48 C -0.0577(2) 0.16018(15) 0.88642(9) 0.0195(5) Uani 1 1 d . . .
H48A H -0.0837 0.1093 0.8755 0.023 Uiso 1 1 calc R . .
H48B H -0.0307 0.1950 0.8586 0.023 Uiso 1 1 calc R . .
C49 C -0.1224(2) 0.27870(14) 0.93085(8) 0.0155(4) Uani 1 1 d . . .
H49A H -0.0963 0.3166 0.9043 0.019 Uiso 1 1 calc R . .
H49B H -0.1900 0.3040 0.9481 0.019 Uiso 1 1 calc R . .
C50 C 0.0064(3) 0.08648(16) 0.96095(10) 0.0264(6) Uani 1 1 d . . .
H50A H -0.0184 0.0355 0.9498 0.032 Uiso 1 1 calc R . .
H50B H 0.0735 0.0750 0.9821 0.032 Uiso 1 1 calc R . .
C51 C -0.0589(3) 0.20345(16) 1.00533(9) 0.0227(5) Uani 1 1 d . . .
H51A H -0.1264 0.2281 1.0230 0.027 Uiso 1 1 calc R . .
H51B H 0.0078 0.1923 1.0267 0.027 Uiso 1 1 calc R . .
C52 C -0.2027(2) 0.14380(15) 0.95464(9) 0.0201(5) Uani 1 1 d . . .
H52A H -0.2705 0.1683 0.9722 0.024 Uiso 1 1 calc R . .
H52B H -0.2302 0.0934 0.9436 0.024 Uiso 1 1 calc R . .
C53 C 0.0866(2) 0.22187(16) 0.93670(9) 0.0213(5) Uani 1 1 d . . .
H53A H 0.1136 0.2586 0.9097 0.026 Uiso 1 1 calc R . .
H53B H 0.1547 0.2111 0.9575 0.026 Uiso 1 1 calc R . .
C54 C -0.6081(3) 0.1931(2) 0.88287(11) 0.0368(8) Uani 1 1 d . . .
H54A H -0.6664 0.2143 0.8602 0.055 Uiso 1 1 calc R . .
H54B H -0.6297 0.2121 0.9136 0.055 Uiso 1 1 calc R . .
H54C H -0.6084 0.1346 0.8852 0.055 Uiso 1 1 calc R . .
C55 C 0.4715(2) 0.21728(14) 0.70207(9) 0.0155(4) Uani 1 1 d . . .
H55A H 0.4404 0.2568 0.7236 0.019 Uiso 1 1 calc R . .
H55B H 0.5535 0.2332 0.6915 0.019 Uiso 1 1 calc R . .
C56 C 0.4818(2) 0.13797(14) 0.73025(9) 0.0162(5) Uani 1 1 d . . .
C57 C 0.3814(2) 0.09502(14) 0.74777(8) 0.0155(4) Uani 1 1 d . . .
C58 C 0.3942(2) 0.02733(14) 0.77977(9) 0.0174(5) Uani 1 1 d . . .
C59 C 0.5109(2) 0.00821(16) 0.79402(10) 0.0253(6) Uani 1 1 d . . .
H59A H 0.5215 -0.0356 0.8167 0.030 Uiso 1 1 calc R . .
C60 C 0.6116(3) 0.04950(17) 0.77698(11) 0.0276(6) Uani 1 1 d . . .
C61 C 0.5959(2) 0.11336(16) 0.74410(10) 0.0226(5) Uani 1 1 d . . .
H61A H 0.6638 0.1409 0.7307 0.027 Uiso 1 1 calc R . .
C62 C 0.4429(2) 0.17242(14) 0.62391(9) 0.0156(4) Uani 1 1 d . . .
H62A H 0.5315 0.1732 0.6230 0.019 Uiso 1 1 calc R . .
H62B H 0.4168 0.1957 0.5930 0.019 Uiso 1 1 calc R . .
C63 C 0.4058(2) 0.08635(14) 0.62980(8) 0.0140(4) Uani 1 1 d . . .
C64 C 0.2845(2) 0.06752(13) 0.62736(8) 0.0134(4) Uani 1 1 d . . .
C65 C 0.2495(2) -0.01105(13) 0.62339(8) 0.0131(4) Uani 1 1 d . . .
C66 C 0.3404(2) -0.06997(14) 0.62615(9) 0.0173(5) Uani 1 1 d . . .
H66A H 0.3192 -0.1239 0.6242 0.021 Uiso 1 1 calc R . .
C67 C 0.4599(2) -0.05384(15) 0.63161(10) 0.0201(5) Uani 1 1 d . . .
C68 C 0.4919(2) 0.02506(15) 0.63262(9) 0.0191(5) Uani 1 1 d . . .
H68A H 0.5737 0.0373 0.6353 0.023 Uiso 1 1 calc R . .
C69 C 0.4074(2) 0.31159(13) 0.64166(9) 0.0145(4) Uani 1 1 d . . .
H69A H 0.3731 0.3456 0.6658 0.017 Uiso 1 1 calc R . .
H69B H 0.4936 0.3235 0.6371 0.017 Uiso 1 1 calc R . .
C70 C 0.3473(2) 0.33472(13) 0.59639(8) 0.0139(4) Uani 1 1 d . . .
C71 C 0.2228(2) 0.32843(13) 0.59379(8) 0.0126(4) Uani 1 1 d . . .
C72 C 0.1656(2) 0.34876(13) 0.55150(8) 0.0136(4) Uani 1 1 d . . .
C73 C 0.2388(2) 0.37761(14) 0.51350(9) 0.0165(5) Uani 1 1 d . . .
H73A H 0.2022 0.3921 0.4846 0.020 Uiso 1 1 calc R . .
C74 C 0.3625(2) 0.38657(15) 0.51524(9) 0.0186(5) Uani 1 1 d . . .
C75 C 0.4156(2) 0.36453(15) 0.55717(9) 0.0182(5) Uani 1 1 d . . .
H75A H 0.4996 0.3697 0.5593 0.022 Uiso 1 1 calc R . .
C76 C 0.2900(2) -0.02561(15) 0.79738(9) 0.0177(5) Uani 1 1 d . . .
C77 C 0.2230(3) -0.14620(18) 0.85071(10) 0.0296(6) Uani 1 1 d . . .
H77A H 0.2506 -0.1884 0.8748 0.036 Uiso 1 1 calc R . .
C78 C 0.0801(3) -0.03173(17) 0.83484(10) 0.0288(6) Uani 1 1 d . . .
H78A H 0.0130 0.0009 0.8483 0.035 Uiso 1 1 calc R . .
C79 C 0.1384(2) -0.12079(15) 0.77168(9) 0.0209(5) Uani 1 1 d . . .
H79A H 0.1095 -0.1464 0.7441 0.025 Uiso 1 1 calc R . .
C80 C 0.3275(3) -0.09218(17) 0.83483(10) 0.0264(6) Uani 1 1 d . . .
H80A H 0.3941 -0.1247 0.8217 0.032 Uiso 1 1 calc R . .
H80B H 0.3569 -0.0676 0.8622 0.032 Uiso 1 1 calc R . .
C81 C 0.2444(2) -0.06737(14) 0.75584(9) 0.0174(5) Uani 1 1 d . . .
H81A H 0.2190 -0.0266 0.7311 0.021 Uiso 1 1 calc R . .
H81B H 0.3103 -0.1002 0.7425 0.021 Uiso 1 1 calc R . .
C82 C 0.1204(3) -0.0966(2) 0.87200(11) 0.0352(7) Uani 1 1 d . . .
H82A H 0.0525 -0.1313 0.8823 0.042 Uiso 1 1 calc R . .
H82B H 0.1478 -0.0717 0.8996 0.042 Uiso 1 1 calc R . .
C83 C 0.0371(2) -0.07066(17) 0.79243(10) 0.0259(6) Uani 1 1 d . . .
H83A H -0.0318 -0.1049 0.8021 0.031 Uiso 1 1 calc R . .
H83B H 0.0102 -0.0289 0.7685 0.031 Uiso 1 1 calc R . .
C84 C 0.1855(3) 0.02242(16) 0.81969(10) 0.0246(6) Uani 1 1 d . . .
H84A H 0.2137 0.0471 0.8473 0.030 Uiso 1 1 calc R . .
H84B H 0.1586 0.0658 0.7968 0.030 Uiso 1 1 calc R . .
C85 C 0.1784(3) -0.18564(16) 0.80881(10) 0.0258(6) Uani 1 1 d . . .
H85A H 0.1104 -0.2203 0.8190 0.031 Uiso 1 1 calc R . .
H85B H 0.2434 -0.2192 0.7955 0.031 Uiso 1 1 calc R . .
C86 C 0.7344(3) 0.0275(2) 0.79477(15) 0.0435(9) Uani 1 1 d . . .
H86A H 0.7936 0.0632 0.7787 0.065 Uiso 1 1 calc R . .
H86B H 0.7551 -0.0278 0.7886 0.065 Uiso 1 1 calc R . .
H86C H 0.7342 0.0329 0.8286 0.065 Uiso 1 1 calc R . .
C87 C 0.1197(2) -0.03110(13) 0.61551(8) 0.0126(4) Uani 1 1 d . . .
C88 C -0.0932(2) -0.03528(15) 0.65045(9) 0.0192(5) Uani 1 1 d . . .
H88A H -0.1448 -0.0242 0.6787 0.023 Uiso 1 1 calc R . .
C89 C -0.0582(2) -0.00071(15) 0.56442(9) 0.0188(5) Uani 1 1 d . . .
H89A H -0.0873 0.0328 0.5365 0.023 Uiso 1 1 calc R . .
C90 C -0.0214(2) -0.14000(14) 0.59845(10) 0.0202(5) Uani 1 1 d . . .
H90A H -0.0255 -0.1977 0.5928 0.024 Uiso 1 1 calc R . .
C91 C 0.0368(2) -0.01508(14) 0.65853(8) 0.0161(4) Uani 1 1 d . . .
H91A H 0.0650 -0.0478 0.6864 0.019 Uiso 1 1 calc R . .
H91B H 0.0407 0.0418 0.6647 0.019 Uiso 1 1 calc R . .
C92 C 0.1085(2) -0.12004(14) 0.60679(9) 0.0171(5) Uani 1 1 d . . .
H92A H 0.1600 -0.1322 0.5791 0.020 Uiso 1 1 calc R . .
H92B H 0.1369 -0.1538 0.6342 0.020 Uiso 1 1 calc R . .
C93 C -0.1365(2) 0.01665(15) 0.60762(10) 0.0211(5) Uani 1 1 d . . .
H93A H -0.2210 0.0050 0.6024 0.025 Uiso 1 1 calc R . .
H93B H -0.1321 0.0738 0.6132 0.025 Uiso 1 1 calc R . .
C94 C -0.0665(2) -0.08908(15) 0.55588(10) 0.0222(5) Uani 1 1 d . . .
H94A H -0.1507 -0.1018 0.5508 0.027 Uiso 1 1 calc R . .
H94B H -0.0173 -0.1006 0.5275 0.027 Uiso 1 1 calc R . .
C95 C 0.0726(2) 0.01872(14) 0.57186(8) 0.0146(4) Uani 1 1 d . . .
H95A H 0.0785 0.0763 0.5761 0.018 Uiso 1 1 calc R . .
H95B H 0.1228 0.0069 0.5438 0.018 Uiso 1 1 calc R . .
C96 C -0.0996(2) -0.12375(15) 0.64181(10) 0.0227(5) Uani 1 1 d . . .
H96A H -0.0711 -0.1572 0.6694 0.027 Uiso 1 1 calc R . .
H96B H -0.1835 -0.1374 0.6371 0.027 Uiso 1 1 calc R . .
C97 C 0.5529(3) -0.12055(17) 0.63538(12) 0.0308(7) Uani 1 1 d . . .
H97A H 0.6317 -0.0983 0.6391 0.046 Uiso 1 1 calc R . .
H97B H 0.5548 -0.1491 0.6069 0.046 Uiso 1 1 calc R . .
H97C H 0.5326 -0.1576 0.6626 0.046 Uiso 1 1 calc R . .
C98 C 0.0312(2) 0.33853(13) 0.54615(8) 0.0128(4) Uani 1 1 d . . .
C99 C -0.1343(2) 0.23776(15) 0.54793(10) 0.0222(5) Uani 1 1 d . . .
H99A H -0.1522 0.1797 0.5531 0.027 Uiso 1 1 calc R . .
C100 C -0.1414(2) 0.35771(16) 0.49115(9) 0.0195(5) Uani 1 1 d . . .
H10A H -0.1633 0.3785 0.4589 0.023 Uiso 1 1 calc R . .
C101 C -0.1793(2) 0.37271(15) 0.57636(8) 0.0166(5) Uani 1 1 d . . .
H10B H -0.2268 0.4026 0.5999 0.020 Uiso 1 1 calc R . .
C102 C 0.0005(2) 0.24912(14) 0.55335(9) 0.0181(5) Uani 1 1 d . . .
H10C H 0.0472 0.2192 0.5301 0.022 Uiso 1 1 calc R . .
H10D H 0.0231 0.2274 0.5850 0.022 Uiso 1 1 calc R . .
C103 C -0.0452(2) 0.38519(14) 0.58171(8) 0.0146(4) Uani 1 1 d . . .
H10E H -0.0233 0.3667 0.6140 0.017 Uiso 1 1 calc R . .
H10F H -0.0283 0.4428 0.5765 0.017 Uiso 1 1 calc R . .
C104 C -0.1694(2) 0.26922(17) 0.49868(10) 0.0243(5) Uani 1 1 d . . .
H10G H -0.1241 0.2394 0.4750 0.029 Uiso 1 1 calc R . .
H10H H -0.2560 0.2617 0.4951 0.029 Uiso 1 1 calc R . .
C105 C -0.2142(2) 0.40362(15) 0.52716(9) 0.0192(5) Uani 1 1 d . . .
H10I H -0.1982 0.4613 0.5218 0.023 Uiso 1 1 calc R . .
H10J H -0.3009 0.3962 0.5237 0.023 Uiso 1 1 calc R . .
C106 C -0.0075(2) 0.36897(16) 0.49658(8) 0.0182(5) Uani 1 1 d . . .
H10K H 0.0106 0.4263 0.4907 0.022 Uiso 1 1 calc R . .
H10L H 0.0389 0.3396 0.4730 0.022 Uiso 1 1 calc R . .
C107 C -0.2064(2) 0.28364(16) 0.58438(9) 0.0216(5) Uani 1 1 d . . .
H10M H -0.2931 0.2758 0.5815 0.026 Uiso 1 1 calc R . .
H10N H -0.1845 0.2632 0.6163 0.026 Uiso 1 1 calc R . .
C108 C 0.4357(3) 0.41482(18) 0.47172(10) 0.0261(6) Uani 1 1 d . . .
H10O H 0.5200 0.4176 0.4793 0.039 Uiso 1 1 calc R . .
H10P H 0.4063 0.4679 0.4599 0.039 Uiso 1 1 calc R . .
H10Q H 0.4282 0.3773 0.4477 0.039 Uiso 1 1 calc R . .
C201 C 0.6428(4) 0.6758(2) 0.79248(17) 0.0560(11) Uani 1 1 d D . .
H201 H 0.6103 0.6281 0.8073 0.067 Uiso 1 1 calc R . .
C202 C 0.5681(4) 0.7400(3) 0.78088(15) 0.0541(10) Uani 1 1 d D . .
H202 H 0.4840 0.7364 0.7869 0.065 Uiso 1 1 calc R . .
C203 C 0.6155(5) 0.8089(3) 0.76069(13) 0.0595(13) Uani 1 1 d D . .
H203 H 0.5645 0.8537 0.7528 0.071 Uiso 1 1 calc R . .
C204 C 0.7373(5) 0.8138(2) 0.75171(16) 0.0691(15) Uani 1 1 d . . .
H204 H 0.7700 0.8621 0.7379 0.083 Uiso 1 1 calc R . .
C205 C 0.8113(4) 0.7493(2) 0.76267(17) 0.0559(10) Uani 1 1 d . . .
H205 H 0.8952 0.7527 0.7562 0.067 Uiso 1 1 calc R . .
C206 C 0.7644(4) 0.6800(2) 0.78282(15) 0.0507(10) Uani 1 1 d . . .
H206 H 0.8153 0.6349 0.7902 0.061 Uiso 1 1 calc R . .
C301 C 0.3687(3) 0.30126(18) -0.00265(10) 0.0638(13) Uani 1 1 d G . .
H30A H 0.3336 0.3161 -0.0318 0.077 Uiso 1 1 calc R . .
C302 C 0.4913(3) 0.28546(18) -0.00109(9) 0.0628(12) Uani 1 1 d G . .
H30B H 0.5400 0.2895 -0.0292 0.075 Uiso 1 1 calc R . .
C303 C 0.5426(2) 0.26370(19) 0.04154(12) 0.0657(14) Uani 1 1 d G . .
H30C H 0.6264 0.2529 0.0426 0.079 Uiso 1 1 calc R . .
C304 C 0.4714(3) 0.2577(2) 0.08262(9) 0.0694(14) Uani 1 1 d G . .
H30D H 0.5064 0.2429 0.1118 0.083 Uiso 1 1 calc R . .
C305 C 0.3488(3) 0.2735(2) 0.08107(10) 0.0763(15) Uani 1 1 d G . .
H30E H 0.3001 0.2695 0.1091 0.092 Uiso 1 1 calc R . .
C306 C 0.2975(2) 0.2953(2) 0.03843(13) 0.0695(14) Uani 1 1 d G . .
H30F H 0.2137 0.3061 0.0374 0.083 Uiso 1 1 calc R . .
C401 C 0.4705(11) -0.0394(6) 0.9679(3) 0.072(3) Uani 0.50 1 d PD . .
H401 H 0.4474 -0.0713 0.9441 0.086 Uiso 0.50 1 calc PR . .
C402 C 0.5776(11) -0.0575(6) 0.9865(4) 0.079(3) Uani 0.50 1 d PD . .
H402 H 0.6304 -0.0974 0.9751 0.094 Uiso 0.50 1 calc PR . .
C403 C 0.6037(10) -0.0168(5) 1.0210(4) 0.074(3) Uani 0.50 1 d PD . .
H403 H 0.6750 -0.0279 1.0374 0.088 Uiso 0.50 1 calc PR . .
C501 C 0.5543(3) 0.9717(2) 0.50015(12) 0.0377(7) Uani 1 1 d . . .
H50C H 0.5997 0.9782 0.5284 0.045 Uiso 1 1 calc R . .
H50D H 0.6073 0.9864 0.4723 0.045 Uiso 1 1 calc R . .
C502 C 0.5209(4) 0.8846(2) 0.49980(13) 0.0429(8) Uani 1 1 d . . .
H50E H 0.4760 0.8779 0.4714 0.051 Uiso 1 1 calc R . .
H50F H 0.4677 0.8698 0.5275 0.051 Uiso 1 1 calc R . .
C503 C 0.6309(4) 0.8289(2) 0.50036(15) 0.0530(11) Uani 1 1 d . . .
H50G H 0.6844 0.8439 0.4732 0.079 Uiso 1 1 calc R . .
H50H H 0.6059 0.7738 0.4990 0.079 Uiso 1 1 calc R . .
H50I H 0.6732 0.8332 0.5292 0.079 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.1118(16) . ?
U1 O3 2.1130(16) . ?
U1 O2 2.1367(16) . ?
U1 N1 2.5457(19) . ?
U1 S2 2.8819(7) . ?
U1 S1 2.9612(7) . ?
U2 O6 2.1137(16) . ?
U2 O4 2.1197(16) . ?
U2 O5 2.1325(17) . ?
U2 N2 2.542(2) . ?
U2 S1 2.8774(7) . ?
U2 S2 2.9640(7) . ?
S1 H1S 1.2061 . ?
S2 H2S 1.2162 . ?
O1 C3 1.366(3) . ?
O2 C10 1.364(3) . ?
O3 C17 1.369(3) . ?
O4 C57 1.368(3) . ?
O5 C64 1.365(3) . ?
O6 C71 1.367(3) . ?
N1 C8 1.489(3) . ?
N1 C15 1.494(3) . ?
N1 C1 1.508(3) . ?
N2 C55 1.488(3) . ?
N2 C62 1.493(3) . ?
N2 C69 1.507(3) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.389(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.390(3) . ?
C4 C22 1.534(3) . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(3) . ?
C6 C32 1.504(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.391(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.409(3) . ?
C11 C12 1.396(3) . ?
C11 C33 1.533(3) . ?
C12 C13 1.394(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(3) . ?
C13 C43 1.508(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.502(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.391(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.408(3) . ?
C18 C19 1.400(3) . ?
C18 C44 1.533(3) . ?
C19 C20 1.387(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(4) . ?
C20 C54 1.512(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.546(3) . ?
C22 C27 1.547(3) . ?
C22 C30 1.548(3) . ?
C23 C28 1.530(4) . ?
C23 C31 1.535(4) . ?
C23 C26 1.536(3) . ?
C23 H23A 1.0000 . ?
C24 C28 1.525(4) . ?
C24 C29 1.531(3) . ?
C24 C30 1.531(3) . ?
C24 H24A 1.0000 . ?
C25 C29 1.530(3) . ?
C25 C31 1.530(4) . ?
C25 C27 1.536(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30G 0.9900 . ?
C30 H30H 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.544(3) . ?
C33 C41 1.548(3) . ?
C33 C38 1.547(3) . ?
C34 C39 1.532(4) . ?
C34 C37 1.534(3) . ?
C34 C42 1.535(4) . ?
C34 H34A 1.0000 . ?
C35 C39 1.532(4) . ?
C35 C41 1.532(3) . ?
C35 C40 1.540(3) . ?
C35 H35A 1.0000 . ?
C36 C38 1.532(3) . ?
C36 C42 1.533(4) . ?
C36 C40 1.533(3) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C48 1.547(3) . ?
C44 C49 1.548(3) . ?
C44 C52 1.548(3) . ?
C45 C50 1.530(4) . ?
C45 C53 1.533(4) . ?
C45 C48 1.536(4) . ?
C45 H45A 1.0000 . ?
C46 C50 1.529(4) . ?
C46 C52 1.532(4) . ?
C46 C51 1.534(4) . ?
C46 H46A 1.0000 . ?
C47 C51 1.531(4) . ?
C47 C53 1.535(4) . ?
C47 C49 1.537(3) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.505(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.393(3) . ?
C56 C57 1.404(3) . ?
C57 C58 1.409(3) . ?
C58 C59 1.404(3) . ?
C58 C76 1.529(4) . ?
C59 C60 1.389(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.381(4) . ?
C60 C86 1.510(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.511(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.390(3) . ?
C63 C64 1.407(3) . ?
C64 C65 1.404(3) . ?
C65 C66 1.399(3) . ?
C65 C87 1.529(3) . ?
C66 C67 1.389(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.387(3) . ?
C67 C97 1.508(3) . ?
C68 H68A 0.9500 . ?
C69 C70 1.505(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C75 1.396(3) . ?
C70 C71 1.404(3) . ?
C71 C72 1.408(3) . ?
C72 C73 1.395(3) . ?
C72 C98 1.532(3) . ?
C73 C74 1.399(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.383(4) . ?
C74 C108 1.511(3) . ?
C75 H75A 0.9500 . ?
C76 C81 1.544(3) . ?
C76 C84 1.546(4) . ?
C76 C80 1.547(3) . ?
C77 C85 1.528(4) . ?
C77 C80 1.530(4) . ?
C77 C82 1.534(5) . ?
C77 H77A 1.0000 . ?
C78 C83 1.529(4) . ?
C78 C82 1.532(4) . ?
C78 C84 1.535(4) . ?
C78 H78A 1.0000 . ?
C79 C83 1.522(4) . ?
C79 C85 1.531(4) . ?
C79 C81 1.537(4) . ?
C79 H79A 1.0000 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C91 1.546(3) . ?
C87 C92 1.546(3) . ?
C87 C95 1.550(3) . ?
C88 C91 1.533(3) . ?
C88 C96 1.533(4) . ?
C88 C93 1.535(4) . ?
C88 H88A 1.0000 . ?
C89 C93 1.527(4) . ?
C89 C94 1.532(4) . ?
C89 C95 1.535(3) . ?
C89 H89A 1.0000 . ?
C90 C96 1.526(4) . ?
C90 C94 1.527(4) . ?
C90 C92 1.533(3) . ?
C90 H90A 1.0000 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C106 1.546(3) . ?
C98 C102 1.547(3) . ?
C98 C103 1.550(3) . ?
C99 C104 1.530(4) . ?
C99 C107 1.536(4) . ?
C99 C102 1.540(4) . ?
C99 H99A 1.0000 . ?
C100 C104 1.525(4) . ?
C100 C106 1.529(4) . ?
C100 C105 1.532(3) . ?
C100 H10A 1.0000 . ?
C101 C105 1.526(3) . ?
C101 C107 1.533(4) . ?
C101 C103 1.535(3) . ?
C101 H10B 1.0000 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C201 C202 1.373(6) . ?
C201 C206 1.378(6) . ?
C201 H201 0.9500 . ?
C202 C203 1.362(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.377(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.370(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.364(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H30A 0.9500 . ?
C302 C303 1.3900 . ?
C302 H30B 0.9500 . ?
C303 C304 1.3900 . ?
C303 H30C 0.9500 . ?
C304 C305 1.3900 . ?
C304 H30D 0.9500 . ?
C305 C306 1.3900 . ?
C305 H30E 0.9500 . ?
C306 H30F 0.9500 . ?
C401 C403 1.291(14) 2_657 ?
C401 C402 1.348(13) . ?
C401 H401 0.9500 . ?
C402 C403 1.295(12) . ?
C402 H402 0.9500 . ?
C403 C401 1.291(14) 2_657 ?
C403 H403 0.9500 . ?
C501 C501 1.520(7) 2_676 ?
C501 C502 1.523(5) . ?
C501 H50C 0.9900 . ?
C501 H50D 0.9900 . ?
C502 C503 1.524(5) . ?
C502 H50E 0.9900 . ?
C502 H50F 0.9900 . ?
C503 H50G 0.9800 . ?
C503 H50H 0.9800 . ?
C503 H50I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O3 154.78(6) . . ?
O1 U1 O2 87.02(6) . . ?
O3 U1 O2 92.52(6) . . ?
O1 U1 N1 79.07(6) . . ?
O3 U1 N1 76.22(6) . . ?
O2 U1 N1 77.63(6) . . ?
O1 U1 S2 90.38(4) . . ?
O3 U1 S2 113.11(5) . . ?
O2 U1 S2 111.08(4) . . ?
N1 U1 S2 166.14(4) . . ?
O1 U1 S1 91.13(5) . . ?
O3 U1 S1 83.02(5) . . ?
O2 U1 S1 165.39(4) . . ?
N1 U1 S1 87.79(4) . . ?
S2 U1 S1 83.411(17) . . ?
O6 U2 O4 154.99(6) . . ?
O6 U2 O5 86.46(6) . . ?
O4 U2 O5 93.02(6) . . ?
O6 U2 N2 78.55(6) . . ?
O4 U2 N2 76.89(6) . . ?
O5 U2 N2 78.00(6) . . ?
O6 U2 S1 90.93(4) . . ?
O4 U2 S1 112.58(5) . . ?
O5 U2 S1 109.87(5) . . ?
N2 U2 S1 166.63(4) . . ?
O6 U2 S2 91.56(5) . . ?
O4 U2 S2 83.17(5) . . ?
O5 U2 S2 166.56(5) . . ?
N2 U2 S2 88.57(5) . . ?
S1 U2 S2 83.438(17) . . ?
U2 S1 U1 94.718(18) . . ?
U2 S1 H1S 101.1 . . ?
U1 S1 H1S 86.9 . . ?
U1 S2 U2 94.563(18) . . ?
U1 S2 H2S 101.7 . . ?
U2 S2 H2S 92.2 . . ?
C3 O1 U1 136.23(14) . . ?
C10 O2 U1 125.92(14) . . ?
C17 O3 U1 147.54(14) . . ?
C57 O4 U2 146.66(15) . . ?
C64 O5 U2 124.85(14) . . ?
C71 O6 U2 138.09(14) . . ?
C8 N1 C15 110.81(17) . . ?
C8 N1 C1 109.91(17) . . ?
C15 N1 C1 104.70(17) . . ?
C8 N1 U1 114.19(13) . . ?
C15 N1 U1 109.65(13) . . ?
C1 N1 U1 107.09(13) . . ?
C55 N2 C62 111.16(18) . . ?
C55 N2 C69 104.59(17) . . ?
C62 N2 C69 109.74(18) . . ?
C55 N2 U2 109.46(14) . . ?
C62 N2 U2 113.78(13) . . ?
C69 N2 U2 107.64(13) . . ?
C2 C1 N1 114.65(18) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C7 C2 C3 120.2(2) . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C1 120.3(2) . . ?
O1 C3 C2 116.60(19) . . ?
O1 C3 C4 122.4(2) . . ?
C2 C3 C4 120.9(2) . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C22 120.9(2) . . ?
C3 C4 C22 122.95(19) . . ?
C4 C5 C6 124.3(2) . . ?
C4 C5 H5A 117.9 . . ?
C6 C5 H5A 117.9 . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 C32 121.8(2) . . ?
C5 C6 C32 120.3(2) . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
N1 C8 C9 117.44(18) . . ?
N1 C8 H8A 107.9 . . ?
C9 C8 H8A 107.9 . . ?
N1 C8 H8B 107.9 . . ?
C9 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C14 C9 C10 119.6(2) . . ?
C14 C9 C8 120.2(2) . . ?
C10 C9 C8 119.6(2) . . ?
O2 C10 C9 117.6(2) . . ?
O2 C10 C11 121.3(2) . . ?
C9 C10 C11 121.1(2) . . ?
C12 C11 C10 116.5(2) . . ?
C12 C11 C33 122.0(2) . . ?
C10 C11 C33 121.55(19) . . ?
C13 C12 C11 123.4(2) . . ?
C13 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 C43 121.3(2) . . ?
C12 C13 C43 120.4(2) . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
N1 C15 C16 119.55(19) . . ?
N1 C15 H15A 107.4 . . ?
C16 C15 H15A 107.4 . . ?
N1 C15 H15B 107.4 . . ?
C16 C15 H15B 107.4 . . ?
H15A C15 H15B 107.0 . . ?
C21 C16 C17 119.9(2) . . ?
C21 C16 C15 117.4(2) . . ?
C17 C16 C15 122.1(2) . . ?
O3 C17 C16 116.9(2) . . ?
O3 C17 C18 122.5(2) . . ?
C16 C17 C18 120.7(2) . . ?
C19 C18 C17 116.6(2) . . ?
C19 C18 C44 120.7(2) . . ?
C17 C18 C44 122.7(2) . . ?
C20 C19 C18 123.8(2) . . ?
C20 C19 H19A 118.1 . . ?
C18 C19 H19A 118.1 . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 C54 120.8(2) . . ?
C19 C20 C54 121.2(2) . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C4 C22 C26 110.82(18) . . ?
C4 C22 C27 111.41(18) . . ?
C26 C22 C27 108.98(19) . . ?
C4 C22 C30 111.17(18) . . ?
C26 C22 C30 106.63(19) . . ?
C27 C22 C30 107.65(18) . . ?
C28 C23 C31 109.1(2) . . ?
C28 C23 C26 110.3(2) . . ?
C31 C23 C26 109.1(2) . . ?
C28 C23 H23A 109.4 . . ?
C31 C23 H23A 109.4 . . ?
C26 C23 H23A 109.4 . . ?
C28 C24 C29 109.8(2) . . ?
C28 C24 C30 109.4(2) . . ?
C29 C24 C30 109.7(2) . . ?
C28 C24 H24A 109.3 . . ?
C29 C24 H24A 109.3 . . ?
C30 C24 H24A 109.3 . . ?
C29 C25 C31 109.4(2) . . ?
C29 C25 C27 109.5(2) . . ?
C31 C25 C27 109.8(2) . . ?
C29 C25 H25A 109.4 . . ?
C31 C25 H25A 109.4 . . ?
C27 C25 H25A 109.4 . . ?
C23 C26 C22 110.93(19) . . ?
C23 C26 H26A 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C25 C27 C22 110.66(19) . . ?
C25 C27 H27A 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C24 C28 C23 108.9(2) . . ?
C24 C28 H28A 109.9 . . ?
C23 C28 H28A 109.9 . . ?
C24 C28 H28B 109.9 . . ?
C23 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C25 C29 C24 109.16(19) . . ?
C25 C29 H29A 109.8 . . ?
C24 C29 H29A 109.8 . . ?
C25 C29 H29B 109.8 . . ?
C24 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C24 C30 C22 111.59(19) . . ?
C24 C30 H30G 109.3 . . ?
C22 C30 H30G 109.3 . . ?
C24 C30 H30H 109.3 . . ?
C22 C30 H30H 109.3 . . ?
H30G C30 H30H 108.0 . . ?
C25 C31 C23 109.7(2) . . ?
C25 C31 H31A 109.7 . . ?
C23 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C23 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 C37 111.33(18) . . ?
C11 C33 C41 111.20(18) . . ?
C37 C33 C41 107.13(19) . . ?
C11 C33 C38 110.75(18) . . ?
C37 C33 C38 107.24(18) . . ?
C41 C33 C38 109.02(18) . . ?
C39 C34 C37 109.9(2) . . ?
C39 C34 C42 109.3(2) . . ?
C37 C34 C42 109.1(2) . . ?
C39 C34 H34A 109.5 . . ?
C37 C34 H34A 109.5 . . ?
C42 C34 H34A 109.5 . . ?
C39 C35 C41 109.4(2) . . ?
C39 C35 C40 109.3(2) . . ?
C41 C35 C40 110.1(2) . . ?
C39 C35 H35A 109.3 . . ?
C41 C35 H35A 109.3 . . ?
C40 C35 H35A 109.3 . . ?
C38 C36 C42 109.1(2) . . ?
C38 C36 C40 109.12(19) . . ?
C42 C36 C40 110.1(2) . . ?
C38 C36 H36A 109.5 . . ?
C42 C36 H36A 109.5 . . ?
C40 C36 H36A 109.5 . . ?
C34 C37 C33 111.34(19) . . ?
C34 C37 H37A 109.4 . . ?
C33 C37 H37A 109.4 . . ?
C34 C37 H37B 109.4 . . ?
C33 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C36 C38 C33 111.39(19) . . ?
C36 C38 H38A 109.4 . . ?
C33 C38 H38A 109.4 . . ?
C36 C38 H38B 109.4 . . ?
C33 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C35 C39 C34 109.3(2) . . ?
C35 C39 H39A 109.8 . . ?
C34 C39 H39A 109.8 . . ?
C35 C39 H39B 109.8 . . ?
C34 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C36 C40 C35 109.3(2) . . ?
C36 C40 H40A 109.8 . . ?
C35 C40 H40A 109.8 . . ?
C36 C40 H40B 109.8 . . ?
C35 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C35 C41 C33 110.76(19) . . ?
C35 C41 H41A 109.5 . . ?
C33 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C33 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C36 C42 C34 109.3(2) . . ?
C36 C42 H42A 109.8 . . ?
C34 C42 H42A 109.8 . . ?
C36 C42 H42B 109.8 . . ?
C34 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 C48 112.05(19) . . ?
C18 C44 C49 109.00(19) . . ?
C48 C44 C49 109.4(2) . . ?
C18 C44 C52 112.1(2) . . ?
C48 C44 C52 106.84(19) . . ?
C49 C44 C52 107.32(19) . . ?
C50 C45 C53 109.7(2) . . ?
C50 C45 C48 109.4(2) . . ?
C53 C45 C48 109.8(2) . . ?
C50 C45 H45A 109.3 . . ?
C53 C45 H45A 109.3 . . ?
C48 C45 H45A 109.3 . . ?
C50 C46 C52 110.2(2) . . ?
C50 C46 C51 109.7(2) . . ?
C52 C46 C51 109.1(2) . . ?
C50 C46 H46A 109.3 . . ?
C52 C46 H46A 109.3 . . ?
C51 C46 H46A 109.3 . . ?
C51 C47 C53 109.3(2) . . ?
C51 C47 C49 109.8(2) . . ?
C53 C47 C49 109.3(2) . . ?
C51 C47 H47A 109.5 . . ?
C53 C47 H47A 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C45 C48 C44 110.9(2) . . ?
C45 C48 H48A 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C47 C49 C44 110.73(19) . . ?
C47 C49 H49A 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C46 C50 C45 108.8(2) . . ?
C46 C50 H50A 109.9 . . ?
C45 C50 H50A 109.9 . . ?
C46 C50 H50B 109.9 . . ?
C45 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C47 C51 C46 109.2(2) . . ?
C47 C51 H51A 109.8 . . ?
C46 C51 H51A 109.8 . . ?
C47 C51 H51B 109.8 . . ?
C46 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
C46 C52 C44 111.3(2) . . ?
C46 C52 H52A 109.4 . . ?
C44 C52 H52A 109.4 . . ?
C46 C52 H52B 109.4 . . ?
C44 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C45 C53 C47 109.6(2) . . ?
C45 C53 H53A 109.8 . . ?
C47 C53 H53A 109.8 . . ?
C45 C53 H53B 109.8 . . ?
C47 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C20 C54 H54A 109.5 . . ?
C20 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C55 C56 119.76(19) . . ?
N2 C55 H55A 107.4 . . ?
C56 C55 H55A 107.4 . . ?
N2 C55 H55B 107.4 . . ?
C56 C55 H55B 107.4 . . ?
H55A C55 H55B 106.9 . . ?
C61 C56 C57 120.0(2) . . ?
C61 C56 C55 116.8(2) . . ?
C57 C56 C55 122.6(2) . . ?
O4 C57 C56 116.9(2) . . ?
O4 C57 C58 122.4(2) . . ?
C56 C57 C58 120.7(2) . . ?
C59 C58 C57 116.3(2) . . ?
C59 C58 C76 120.3(2) . . ?
C57 C58 C76 123.3(2) . . ?
C60 C59 C58 124.0(2) . . ?
C60 C59 H59A 118.0 . . ?
C58 C59 H59A 118.0 . . ?
C61 C60 C59 117.9(2) . . ?
C61 C60 C86 120.6(3) . . ?
C59 C60 C86 121.5(3) . . ?
C60 C61 C56 121.0(3) . . ?
C60 C61 H61A 119.5 . . ?
C56 C61 H61A 119.5 . . ?
N2 C62 C63 117.06(19) . . ?
N2 C62 H62A 108.0 . . ?
C63 C62 H62A 108.0 . . ?
N2 C62 H62B 108.0 . . ?
C63 C62 H62B 108.0 . . ?
H62A C62 H62B 107.3 . . ?
C68 C63 C64 119.3(2) . . ?
C68 C63 C62 120.4(2) . . ?
C64 C63 C62 120.0(2) . . ?
O5 C64 C65 121.3(2) . . ?
O5 C64 C63 117.2(2) . . ?
C65 C64 C63 121.5(2) . . ?
C66 C65 C64 116.3(2) . . ?
C66 C65 C87 121.7(2) . . ?
C64 C65 C87 122.0(2) . . ?
C67 C66 C65 123.5(2) . . ?
C67 C66 H66A 118.3 . . ?
C65 C66 H66A 118.3 . . ?
C66 C67 C68 118.5(2) . . ?
C66 C67 C97 120.7(2) . . ?
C68 C67 C97 120.9(2) . . ?
C67 C68 C63 120.8(2) . . ?
C67 C68 H68A 119.6 . . ?
C63 C68 H68A 119.6 . . ?
C70 C69 N2 115.63(19) . . ?
C70 C69 H69A 108.4 . . ?
N2 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
N2 C69 H69B 108.4 . . ?
H69A C69 H69B 107.4 . . ?
C75 C70 C71 120.0(2) . . ?
C75 C70 C69 119.6(2) . . ?
C71 C70 C69 120.4(2) . . ?
O6 C71 C70 116.2(2) . . ?
O6 C71 C72 122.8(2) . . ?
C70 C71 C72 121.0(2) . . ?
C73 C72 C71 116.3(2) . . ?
C73 C72 C98 120.7(2) . . ?
C71 C72 C98 122.9(2) . . ?
C72 C73 C74 124.2(2) . . ?
C72 C73 H73A 117.9 . . ?
C74 C73 H73A 117.9 . . ?
C75 C74 C73 117.8(2) . . ?
C75 C74 C108 121.6(2) . . ?
C73 C74 C108 120.5(2) . . ?
C74 C75 C70 120.7(2) . . ?
C74 C75 H75A 119.6 . . ?
C70 C75 H75A 119.6 . . ?
C58 C76 C81 108.8(2) . . ?
C58 C76 C84 112.2(2) . . ?
C81 C76 C84 109.4(2) . . ?
C58 C76 C80 112.5(2) . . ?
C81 C76 C80 106.9(2) . . ?
C84 C76 C80 106.8(2) . . ?
C85 C77 C80 109.8(2) . . ?
C85 C77 C82 109.3(3) . . ?
C80 C77 C82 109.7(3) . . ?
C85 C77 H77A 109.3 . . ?
C80 C77 H77A 109.3 . . ?
C82 C77 H77A 109.3 . . ?
C83 C78 C82 109.6(2) . . ?
C83 C78 C84 109.7(2) . . ?
C82 C78 C84 109.4(3) . . ?
C83 C78 H78A 109.4 . . ?
C82 C78 H78A 109.4 . . ?
C84 C78 H78A 109.4 . . ?
C83 C79 C85 109.2(2) . . ?
C83 C79 C81 109.7(2) . . ?
C85 C79 C81 109.6(2) . . ?
C83 C79 H79A 109.4 . . ?
C85 C79 H79A 109.4 . . ?
C81 C79 H79A 109.4 . . ?
C77 C80 C76 111.6(2) . . ?
C77 C80 H80A 109.3 . . ?
C76 C80 H80A 109.3 . . ?
C77 C80 H80B 109.3 . . ?
C76 C80 H80B 109.3 . . ?
H80A C80 H80B 108.0 . . ?
C79 C81 C76 110.9(2) . . ?
C79 C81 H81A 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C76 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C78 C82 C77 108.7(2) . . ?
C78 C82 H82A 110.0 . . ?
C77 C82 H82A 110.0 . . ?
C78 C82 H82B 110.0 . . ?
C77 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
C79 C83 C78 109.8(2) . . ?
C79 C83 H83A 109.7 . . ?
C78 C83 H83A 109.7 . . ?
C79 C83 H83B 109.7 . . ?
C78 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C78 C84 C76 110.9(2) . . ?
C78 C84 H84A 109.5 . . ?
C76 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
C76 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C77 C85 C79 109.2(2) . . ?
C77 C85 H85A 109.8 . . ?
C79 C85 H85A 109.8 . . ?
C77 C85 H85B 109.8 . . ?
C79 C85 H85B 109.8 . . ?
H85A C85 H85B 108.3 . . ?
C60 C86 H86A 109.5 . . ?
C60 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C60 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C65 C87 C91 111.38(19) . . ?
C65 C87 C92 111.26(18) . . ?
C91 C87 C92 107.34(19) . . ?
C65 C87 C95 110.71(19) . . ?
C91 C87 C95 108.90(18) . . ?
C92 C87 C95 107.09(19) . . ?
C91 C88 C96 109.4(2) . . ?
C91 C88 C93 108.9(2) . . ?
C96 C88 C93 109.8(2) . . ?
C91 C88 H88A 109.5 . . ?
C96 C88 H88A 109.5 . . ?
C93 C88 H88A 109.5 . . ?
C93 C89 C94 109.3(2) . . ?
C93 C89 C95 110.1(2) . . ?
C94 C89 C95 109.5(2) . . ?
C93 C89 H89A 109.3 . . ?
C94 C89 H89A 109.3 . . ?
C95 C89 H89A 109.3 . . ?
C96 C90 C94 109.7(2) . . ?
C96 C90 C92 109.1(2) . . ?
C94 C90 C92 110.2(2) . . ?
C96 C90 H90A 109.3 . . ?
C94 C90 H90A 109.3 . . ?
C92 C90 H90A 109.3 . . ?
C88 C91 C87 111.2(2) . . ?
C88 C91 H91A 109.4 . . ?
C87 C91 H91A 109.4 . . ?
C88 C91 H91B 109.4 . . ?
C87 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C90 C92 C87 111.28(19) . . ?
C90 C92 H92A 109.4 . . ?
C87 C92 H92A 109.4 . . ?
C90 C92 H92B 109.4 . . ?
C87 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
C89 C93 C88 109.6(2) . . ?
C89 C93 H93A 109.8 . . ?
C88 C93 H93A 109.8 . . ?
C89 C93 H93B 109.8 . . ?
C88 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
C90 C94 C89 109.1(2) . . ?
C90 C94 H94A 109.9 . . ?
C89 C94 H94A 109.9 . . ?
C90 C94 H94B 109.9 . . ?
C89 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
C89 C95 C87 110.59(19) . . ?
C89 C95 H95A 109.5 . . ?
C87 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
C87 C95 H95B 109.5 . . ?
H95A C95 H95B 108.1 . . ?
C90 C96 C88 109.2(2) . . ?
C90 C96 H96A 109.8 . . ?
C88 C96 H96A 109.8 . . ?
C90 C96 H96B 109.8 . . ?
C88 C96 H96B 109.8 . . ?
H96A C96 H96B 108.3 . . ?
C67 C97 H97A 109.5 . . ?
C67 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C67 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C72 C98 C106 111.60(19) . . ?
C72 C98 C102 110.07(18) . . ?
C106 C98 C102 106.94(19) . . ?
C72 C98 C103 111.63(19) . . ?
C106 C98 C103 107.33(18) . . ?
C102 C98 C103 109.10(19) . . ?
C104 C99 C107 109.5(2) . . ?
C104 C99 C102 109.9(2) . . ?
C107 C99 C102 109.4(2) . . ?
C104 C99 H99A 109.4 . . ?
C107 C99 H99A 109.4 . . ?
C102 C99 H99A 109.4 . . ?
C104 C100 C106 109.7(2) . . ?
C104 C100 C105 109.5(2) . . ?
C106 C100 C105 109.8(2) . . ?
C104 C100 H10A 109.3 . . ?
C106 C100 H10A 109.3 . . ?
C105 C100 H10A 109.3 . . ?
C105 C101 C107 109.3(2) . . ?
C105 C101 C103 109.6(2) . . ?
C107 C101 C103 109.88(19) . . ?
C105 C101 H10B 109.4 . . ?
C107 C101 H10B 109.4 . . ?
C103 C101 H10B 109.4 . . ?
C99 C102 C98 110.74(19) . . ?
C99 C102 H10C 109.5 . . ?
C98 C102 H10C 109.5 . . ?
C99 C102 H10D 109.5 . . ?
C98 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
C101 C103 C98 110.70(19) . . ?
C101 C103 H10E 109.5 . . ?
C98 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
C98 C103 H10F 109.5 . . ?
H10E C103 H10F 108.1 . . ?
C100 C104 C99 108.9(2) . . ?
C100 C104 H10G 109.9 . . ?
C99 C104 H10G 109.9 . . ?
C100 C104 H10H 109.9 . . ?
C99 C104 H10H 109.9 . . ?
H10G C104 H10H 108.3 . . ?
C101 C105 C100 109.23(19) . . ?
C101 C105 H10I 109.8 . . ?
C100 C105 H10I 109.8 . . ?
C101 C105 H10J 109.8 . . ?
C100 C105 H10J 109.8 . . ?
H10I C105 H10J 108.3 . . ?
C100 C106 C98 111.5(2) . . ?
C100 C106 H10K 109.3 . . ?
C98 C106 H10K 109.3 . . ?
C100 C106 H10L 109.3 . . ?
C98 C106 H10L 109.3 . . ?
H10K C106 H10L 108.0 . . ?
C101 C107 C99 109.4(2) . . ?
C101 C107 H10M 109.8 . . ?
C99 C107 H10M 109.8 . . ?
C101 C107 H10N 109.8 . . ?
C99 C107 H10N 109.8 . . ?
H10M C107 H10N 108.2 . . ?
C74 C108 H10O 109.5 . . ?
C74 C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C74 C108 H10Q 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C202 C201 C206 120.6(4) . . ?
C202 C201 H201 119.7 . . ?
C206 C201 H201 119.7 . . ?
C203 C202 C201 119.4(4) . . ?
C203 C202 H202 120.3 . . ?
C201 C202 H202 120.3 . . ?
C202 C203 C204 120.2(4) . . ?
C202 C203 H203 119.9 . . ?
C204 C203 H203 119.9 . . ?
C205 C204 C203 120.2(4) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C206 C205 C204 119.9(4) . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 119.6(4) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H30A 120.0 . . ?
C306 C301 H30A 120.0 . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H30B 120.0 . . ?
C301 C302 H30B 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H30C 120.0 . . ?
C304 C303 H30C 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H30D 120.0 . . ?
C303 C304 H30D 120.0 . . ?
C306 C305 C304 120.0 . . ?
C306 C305 H30E 120.0 . . ?
C304 C305 H30E 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H30F 120.0 . . ?
C301 C306 H30F 120.0 . . ?
C403 C401 C402 126.6(10) 2_657 . ?
C403 C401 H401 116.7 2_657 . ?
C402 C401 H401 116.7 . . ?
C403 C402 C401 115.6(11) . . ?
C403 C402 H402 122.2 . . ?
C401 C402 H402 122.2 . . ?
C401 C403 C402 117.6(10) 2_657 . ?
C401 C403 H403 121.2 2_657 . ?
C402 C403 H403 121.2 . . ?
C501 C501 C502 112.8(4) 2_676 . ?
C501 C501 H50C 109.0 2_676 . ?
C502 C501 H50C 109.0 . . ?
C501 C501 H50D 109.0 2_676 . ?
C502 C501 H50D 109.0 . . ?
H50C C501 H50D 107.8 . . ?
C501 C502 C503 112.0(3) . . ?
C501 C502 H50E 109.2 . . ?
C503 C502 H50E 109.2 . . ?
C501 C502 H50F 109.2 . . ?
C503 C502 H50F 109.2 . . ?
H50E C502 H50F 107.9 . . ?
C502 C503 H50G 109.5 . . ?
C502 C503 H50H 109.5 . . ?
H50G C503 H50H 109.5 . . ?
C502 C503 H50I 109.5 . . ?
H50G C503 H50I 109.5 . . ?
H50H C503 H50I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 U2 S1 U1 -76.82(5) . . . . ?
O4 U2 S1 U1 94.42(5) . . . . ?
O5 U2 S1 U1 -163.40(5) . . . . ?
N2 U2 S1 U1 -39.0(2) . . . . ?
S2 U2 S1 U1 14.643(17) . . . . ?
O1 U1 S1 U2 75.19(4) . . . . ?
O3 U1 S1 U2 -129.42(5) . . . . ?
O2 U1 S1 U2 157.69(17) . . . . ?
N1 U1 S1 U2 154.20(4) . . . . ?
S2 U1 S1 U2 -15.070(18) . . . . ?
O1 U1 S2 U2 -76.48(5) . . . . ?
O3 U1 S2 U2 94.11(5) . . . . ?
O2 U1 S2 U2 -163.43(5) . . . . ?
N1 U1 S2 U2 -36.33(19) . . . . ?
S1 U1 S2 U2 14.617(17) . . . . ?
O6 U2 S2 U1 75.71(4) . . . . ?
O4 U2 S2 U1 -128.82(5) . . . . ?
O5 U2 S2 U1 156.99(19) . . . . ?
N2 U2 S2 U1 154.21(5) . . . . ?
S1 U2 S2 U1 -15.051(17) . . . . ?
O3 U1 O1 C3 42.9(3) . . . . ?
O2 U1 O1 C3 -46.7(2) . . . . ?
N1 U1 O1 C3 31.2(2) . . . . ?
S2 U1 O1 C3 -157.8(2) . . . . ?
S1 U1 O1 C3 118.8(2) . . . . ?
O1 U1 O2 C10 137.22(17) . . . . ?
O3 U1 O2 C10 -17.54(17) . . . . ?
N1 U1 O2 C10 57.77(17) . . . . ?
S2 U1 O2 C10 -133.52(16) . . . . ?
S1 U1 O2 C10 54.2(3) . . . . ?
O1 U1 O3 C17 -5.2(4) . . . . ?
O2 U1 O3 C17 83.1(3) . . . . ?
N1 U1 O3 C17 6.5(3) . . . . ?
S2 U1 O3 C17 -162.7(3) . . . . ?
S1 U1 O3 C17 -82.9(3) . . . . ?
O6 U2 O4 C57 -5.4(4) . . . . ?
O5 U2 O4 C57 82.7(3) . . . . ?
N2 U2 O4 C57 5.8(3) . . . . ?
S1 U2 O4 C57 -164.3(3) . . . . ?
S2 U2 O4 C57 -84.3(3) . . . . ?
O6 U2 O5 C64 137.64(18) . . . . ?
O4 U2 O5 C64 -17.31(18) . . . . ?
N2 U2 O5 C64 58.61(17) . . . . ?
S1 U2 O5 C64 -132.65(16) . . . . ?
S2 U2 O5 C64 55.8(3) . . . . ?
O4 U2 O6 C71 40.6(3) . . . . ?
O5 U2 O6 C71 -48.9(2) . . . . ?
N2 U2 O6 C71 29.5(2) . . . . ?
S1 U2 O6 C71 -158.8(2) . . . . ?
S2 U2 O6 C71 117.7(2) . . . . ?
O1 U1 N1 C8 -96.20(15) . . . . ?
O3 U1 N1 C8 88.87(15) . . . . ?
O2 U1 N1 C8 -6.88(14) . . . . ?
S2 U1 N1 C8 -137.25(17) . . . . ?
S1 U1 N1 C8 172.22(14) . . . . ?
O1 U1 N1 C15 138.78(14) . . . . ?
O3 U1 N1 C15 -36.16(13) . . . . ?
O2 U1 N1 C15 -131.90(14) . . . . ?
S2 U1 N1 C15 97.7(2) . . . . ?
S1 U1 N1 C15 47.20(13) . . . . ?
O1 U1 N1 C1 25.72(13) . . . . ?
O3 U1 N1 C1 -149.22(14) . . . . ?
O2 U1 N1 C1 115.04(14) . . . . ?
S2 U1 N1 C1 -15.3(3) . . . . ?
S1 U1 N1 C1 -65.87(13) . . . . ?
O6 U2 N2 C55 139.46(14) . . . . ?
O4 U2 N2 C55 -35.74(14) . . . . ?
O5 U2 N2 C55 -131.76(14) . . . . ?
S1 U2 N2 C55 100.8(2) . . . . ?
S2 U2 N2 C55 47.58(13) . . . . ?
O6 U2 N2 C62 -95.50(15) . . . . ?
O4 U2 N2 C62 89.30(15) . . . . ?
O5 U2 N2 C62 -6.72(15) . . . . ?
S1 U2 N2 C62 -134.19(18) . . . . ?
S2 U2 N2 C62 172.62(15) . . . . ?
O6 U2 N2 C69 26.34(14) . . . . ?
O4 U2 N2 C69 -148.87(15) . . . . ?
O5 U2 N2 C69 115.11(14) . . . . ?
S1 U2 N2 C69 -12.4(3) . . . . ?
S2 U2 N2 C69 -65.55(13) . . . . ?
C8 N1 C1 C2 55.6(2) . . . . ?
C15 N1 C1 C2 174.69(18) . . . . ?
U1 N1 C1 C2 -68.92(19) . . . . ?
N1 C1 C2 C7 -116.9(2) . . . . ?
N1 C1 C2 C3 63.6(3) . . . . ?
U1 O1 C3 C2 -49.7(3) . . . . ?
U1 O1 C3 C4 128.7(2) . . . . ?
C7 C2 C3 O1 179.7(2) . . . . ?
C1 C2 C3 O1 -0.8(3) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
O1 C3 C4 C5 -179.7(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
O1 C3 C4 C22 -0.9(3) . . . . ?
C2 C3 C4 C22 177.5(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C22 C4 C5 C6 -177.9(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C6 C32 177.0(3) . . . . ?
C5 C6 C7 C2 0.3(4) . . . . ?
C32 C6 C7 C2 -177.1(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C1 C2 C7 C6 179.8(2) . . . . ?
C15 N1 C8 C9 83.7(2) . . . . ?
C1 N1 C8 C9 -161.04(19) . . . . ?
U1 N1 C8 C9 -40.7(2) . . . . ?
N1 C8 C9 C14 -124.1(2) . . . . ?
N1 C8 C9 C10 64.4(3) . . . . ?
U1 O2 C10 C9 -57.2(3) . . . . ?
U1 O2 C10 C11 123.17(19) . . . . ?
C14 C9 C10 O2 173.8(2) . . . . ?
C8 C9 C10 O2 -14.6(3) . . . . ?
C14 C9 C10 C11 -6.6(3) . . . . ?
C8 C9 C10 C11 165.0(2) . . . . ?
O2 C10 C11 C12 -174.9(2) . . . . ?
C9 C10 C11 C12 5.6(3) . . . . ?
O2 C10 C11 C33 6.1(3) . . . . ?
C9 C10 C11 C33 -173.5(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C33 C11 C12 C13 178.2(2) . . . . ?
C11 C12 C13 C14 -2.8(4) . . . . ?
C11 C12 C13 C43 178.9(3) . . . . ?
C12 C13 C14 C9 1.8(4) . . . . ?
C43 C13 C14 C9 -179.9(3) . . . . ?
C10 C9 C14 C13 2.8(4) . . . . ?
C8 C9 C14 C13 -168.7(2) . . . . ?
C8 N1 C15 C16 -61.8(3) . . . . ?
C1 N1 C15 C16 179.7(2) . . . . ?
U1 N1 C15 C16 65.1(2) . . . . ?
N1 C15 C16 C21 136.3(2) . . . . ?
N1 C15 C16 C17 -52.4(3) . . . . ?
U1 O3 C17 C16 7.1(4) . . . . ?
U1 O3 C17 C18 -173.20(19) . . . . ?
C21 C16 C17 O3 -179.3(2) . . . . ?
C15 C16 C17 O3 9.5(3) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -170.2(2) . . . . ?
O3 C17 C18 C19 -178.5(2) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
O3 C17 C18 C44 4.7(3) . . . . ?
C16 C17 C18 C44 -175.6(2) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C44 C18 C19 C20 175.0(2) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C54 178.4(3) . . . . ?
C19 C20 C21 C16 2.1(4) . . . . ?
C54 C20 C21 C16 -176.1(3) . . . . ?
C17 C16 C21 C20 -2.7(4) . . . . ?
C15 C16 C21 C20 168.9(2) . . . . ?
C5 C4 C22 C26 115.6(2) . . . . ?
C3 C4 C22 C26 -63.2(3) . . . . ?
C5 C4 C22 C27 -122.9(2) . . . . ?
C3 C4 C22 C27 58.3(3) . . . . ?
C5 C4 C22 C30 -2.8(3) . . . . ?
C3 C4 C22 C30 178.4(2) . . . . ?
C28 C23 C26 C22 60.2(3) . . . . ?
C31 C23 C26 C22 -59.7(3) . . . . ?
C4 C22 C26 C23 -179.3(2) . . . . ?
C27 C22 C26 C23 57.7(3) . . . . ?
C30 C22 C26 C23 -58.2(2) . . . . ?
C29 C25 C27 C22 -61.1(3) . . . . ?
C31 C25 C27 C22 59.0(3) . . . . ?
C4 C22 C27 C25 -179.65(19) . . . . ?
C26 C22 C27 C25 -57.1(2) . . . . ?
C30 C22 C27 C25 58.2(2) . . . . ?
C29 C24 C28 C23 -61.0(3) . . . . ?
C30 C24 C28 C23 59.4(3) . . . . ?
C31 C23 C28 C24 60.5(3) . . . . ?
C26 C23 C28 C24 -59.4(3) . . . . ?
C31 C25 C29 C24 -59.6(3) . . . . ?
C27 C25 C29 C24 60.7(3) . . . . ?
C28 C24 C29 C25 60.6(3) . . . . ?
C30 C24 C29 C25 -59.7(3) . . . . ?
C28 C24 C30 C22 -61.2(3) . . . . ?
C29 C24 C30 C22 59.3(3) . . . . ?
C4 C22 C30 C24 -179.89(19) . . . . ?
C26 C22 C30 C24 59.2(2) . . . . ?
C27 C22 C30 C24 -57.6(2) . . . . ?
C29 C25 C31 C23 59.8(3) . . . . ?
C27 C25 C31 C23 -60.3(3) . . . . ?
C28 C23 C31 C25 -60.2(3) . . . . ?
C26 C23 C31 C25 60.4(3) . . . . ?
C12 C11 C33 C37 -6.3(3) . . . . ?
C10 C11 C33 C37 172.7(2) . . . . ?
C12 C11 C33 C41 -125.7(2) . . . . ?
C10 C11 C33 C41 53.3(3) . . . . ?
C12 C11 C33 C38 112.9(2) . . . . ?
C10 C11 C33 C38 -68.1(3) . . . . ?
C39 C34 C37 C33 59.4(3) . . . . ?
C42 C34 C37 C33 -60.5(3) . . . . ?
C11 C33 C37 C34 179.7(2) . . . . ?
C41 C33 C37 C34 -58.5(3) . . . . ?
C38 C33 C37 C34 58.4(3) . . . . ?
C42 C36 C38 C33 60.5(3) . . . . ?
C40 C36 C38 C33 -59.8(3) . . . . ?
C11 C33 C38 C36 179.83(18) . . . . ?
C37 C33 C38 C36 -58.5(2) . . . . ?
C41 C33 C38 C36 57.2(2) . . . . ?
C41 C35 C39 C34 59.8(3) . . . . ?
C40 C35 C39 C34 -60.9(3) . . . . ?
C37 C34 C39 C35 -58.7(3) . . . . ?
C42 C34 C39 C35 61.0(3) . . . . ?
C38 C36 C40 C35 60.4(3) . . . . ?
C42 C36 C40 C35 -59.3(3) . . . . ?
C39 C35 C40 C36 59.8(3) . . . . ?
C41 C35 C40 C36 -60.5(3) . . . . ?
C39 C35 C41 C33 -61.4(3) . . . . ?
C40 C35 C41 C33 58.8(3) . . . . ?
C11 C33 C41 C35 -178.65(19) . . . . ?
C37 C33 C41 C35 59.5(2) . . . . ?
C38 C33 C41 C35 -56.3(2) . . . . ?
C38 C36 C42 C34 -60.2(3) . . . . ?
C40 C36 C42 C34 59.5(3) . . . . ?
C39 C34 C42 C36 -60.1(3) . . . . ?
C37 C34 C42 C36 60.2(3) . . . . ?
C19 C18 C44 C48 129.3(2) . . . . ?
C17 C18 C44 C48 -54.0(3) . . . . ?
C19 C18 C44 C49 -109.5(3) . . . . ?
C17 C18 C44 C49 67.2(3) . . . . ?
C19 C18 C44 C52 9.2(3) . . . . ?
C17 C18 C44 C52 -174.1(2) . . . . ?
C50 C45 C48 C44 61.9(3) . . . . ?
C53 C45 C48 C44 -58.6(3) . . . . ?
C18 C44 C48 C45 177.5(2) . . . . ?
C49 C44 C48 C45 56.6(3) . . . . ?
C52 C44 C48 C45 -59.3(3) . . . . ?
C51 C47 C49 C44 -60.4(3) . . . . ?
C53 C47 C49 C44 59.5(3) . . . . ?
C18 C44 C49 C47 -179.96(19) . . . . ?
C48 C44 C49 C47 -57.2(2) . . . . ?
C52 C44 C49 C47 58.4(3) . . . . ?
C52 C46 C50 C45 59.3(3) . . . . ?
C51 C46 C50 C45 -60.8(3) . . . . ?
C53 C45 C50 C46 60.3(3) . . . . ?
C48 C45 C50 C46 -60.2(3) . . . . ?
C53 C47 C51 C46 -59.8(3) . . . . ?
C49 C47 C51 C46 60.1(3) . . . . ?
C50 C46 C51 C47 60.8(3) . . . . ?
C52 C46 C51 C47 -60.0(3) . . . . ?
C50 C46 C52 C44 -59.8(3) . . . . ?
C51 C46 C52 C44 60.7(3) . . . . ?
C18 C44 C52 C46 -178.7(2) . . . . ?
C48 C44 C52 C46 58.2(3) . . . . ?
C49 C44 C52 C46 -59.0(3) . . . . ?
C50 C45 C53 C47 -60.1(3) . . . . ?
C48 C45 C53 C47 60.2(3) . . . . ?
C51 C47 C53 C45 59.6(3) . . . . ?
C49 C47 C53 C45 -60.6(3) . . . . ?
C62 N2 C55 C56 -61.8(3) . . . . ?
C69 N2 C55 C56 179.8(2) . . . . ?
U2 N2 C55 C56 64.7(2) . . . . ?
N2 C55 C56 C61 136.2(2) . . . . ?
N2 C55 C56 C57 -52.6(3) . . . . ?
U2 O4 C57 C56 7.6(4) . . . . ?
U2 O4 C57 C58 -172.63(19) . . . . ?
C61 C56 C57 O4 -179.6(2) . . . . ?
C55 C56 C57 O4 9.4(3) . . . . ?
C61 C56 C57 C58 0.6(4) . . . . ?
C55 C56 C57 C58 -170.3(2) . . . . ?
O4 C57 C58 C59 -177.3(2) . . . . ?
C56 C57 C58 C59 2.5(4) . . . . ?
O4 C57 C58 C76 4.9(4) . . . . ?
C56 C57 C58 C76 -175.3(2) . . . . ?
C57 C58 C59 C60 -2.9(4) . . . . ?
C76 C58 C59 C60 174.9(3) . . . . ?
C58 C59 C60 C61 0.2(5) . . . . ?
C58 C59 C60 C86 178.2(3) . . . . ?
C59 C60 C61 C56 3.1(4) . . . . ?
C86 C60 C61 C56 -174.9(3) . . . . ?
C57 C56 C61 C60 -3.6(4) . . . . ?
C55 C56 C61 C60 167.9(3) . . . . ?
C55 N2 C62 C63 82.9(2) . . . . ?
C69 N2 C62 C63 -161.86(19) . . . . ?
U2 N2 C62 C63 -41.2(2) . . . . ?
N2 C62 C63 C68 -122.6(2) . . . . ?
N2 C62 C63 C64 64.3(3) . . . . ?
U2 O5 C64 C65 120.6(2) . . . . ?
U2 O5 C64 C63 -59.1(3) . . . . ?
C68 C63 C64 O5 173.7(2) . . . . ?
C62 C63 C64 O5 -13.1(3) . . . . ?
C68 C63 C64 C65 -5.9(4) . . . . ?
C62 C63 C64 C65 167.3(2) . . . . ?
O5 C64 C65 C66 -174.2(2) . . . . ?
C63 C64 C65 C66 5.4(3) . . . . ?
O5 C64 C65 C87 6.9(3) . . . . ?
C63 C64 C65 C87 -173.4(2) . . . . ?
C64 C65 C66 C67 -1.2(4) . . . . ?
C87 C65 C66 C67 177.6(2) . . . . ?
C65 C66 C67 C68 -2.5(4) . . . . ?
C65 C66 C67 C97 178.7(3) . . . . ?
C66 C67 C68 C63 2.1(4) . . . . ?
C97 C67 C68 C63 -179.1(3) . . . . ?
C64 C63 C68 C67 2.0(4) . . . . ?
C62 C63 C68 C67 -171.2(2) . . . . ?
C55 N2 C69 C70 175.18(19) . . . . ?
C62 N2 C69 C70 55.8(2) . . . . ?
U2 N2 C69 C70 -68.5(2) . . . . ?
N2 C69 C70 C75 -119.8(2) . . . . ?
N2 C69 C70 C71 61.9(3) . . . . ?
U2 O6 C71 C70 -47.8(3) . . . . ?
U2 O6 C71 C72 130.4(2) . . . . ?
C75 C70 C71 O6 -179.1(2) . . . . ?
C69 C70 C71 O6 -0.8(3) . . . . ?
C75 C70 C71 C72 2.6(3) . . . . ?
C69 C70 C71 C72 -179.1(2) . . . . ?
O6 C71 C72 C73 179.7(2) . . . . ?
C70 C71 C72 C73 -2.1(3) . . . . ?
O6 C71 C72 C98 -1.7(3) . . . . ?
C70 C71 C72 C98 176.5(2) . . . . ?
C71 C72 C73 C74 0.4(3) . . . . ?
C98 C72 C73 C74 -178.2(2) . . . . ?
C72 C73 C74 C75 0.8(4) . . . . ?
C72 C73 C74 C108 177.2(2) . . . . ?
C73 C74 C75 C70 -0.3(4) . . . . ?
C108 C74 C75 C70 -176.7(2) . . . . ?
C71 C70 C75 C74 -1.3(4) . . . . ?
C69 C70 C75 C74 -179.7(2) . . . . ?
C59 C58 C76 C81 -112.0(3) . . . . ?
C57 C58 C76 C81 65.7(3) . . . . ?
C59 C58 C76 C84 126.8(3) . . . . ?
C57 C58 C76 C84 -55.5(3) . . . . ?
C59 C58 C76 C80 6.3(3) . . . . ?
C57 C58 C76 C80 -176.0(2) . . . . ?
C85 C77 C80 C76 60.0(3) . . . . ?
C82 C77 C80 C76 -60.1(3) . . . . ?
C58 C76 C80 C77 -178.0(2) . . . . ?
C81 C76 C80 C77 -58.6(3) . . . . ?
C84 C76 C80 C77 58.5(3) . . . . ?
C83 C79 C81 C76 58.9(3) . . . . ?
C85 C79 C81 C76 -61.0(3) . . . . ?
C58 C76 C81 C79 -179.40(19) . . . . ?
C84 C76 C81 C79 -56.5(3) . . . . ?
C80 C76 C81 C79 58.9(3) . . . . ?
C83 C78 C82 C77 60.0(3) . . . . ?
C84 C78 C82 C77 -60.4(3) . . . . ?
C85 C77 C82 C78 -60.9(3) . . . . ?
C80 C77 C82 C78 59.5(3) . . . . ?
C85 C79 C83 C78 59.8(3) . . . . ?
C81 C79 C83 C78 -60.4(3) . . . . ?
C82 C78 C83 C79 -59.9(3) . . . . ?
C84 C78 C83 C79 60.3(3) . . . . ?
C83 C78 C84 C76 -58.5(3) . . . . ?
C82 C78 C84 C76 61.7(3) . . . . ?
C58 C76 C84 C78 177.3(2) . . . . ?
C81 C76 C84 C78 56.4(3) . . . . ?
C80 C76 C84 C78 -59.0(3) . . . . ?
C80 C77 C85 C79 -59.1(3) . . . . ?
C82 C77 C85 C79 61.3(3) . . . . ?
C83 C79 C85 C77 -60.5(3) . . . . ?
C81 C79 C85 C77 59.7(3) . . . . ?
C66 C65 C87 C91 114.4(2) . . . . ?
C64 C65 C87 C91 -66.8(3) . . . . ?
C66 C65 C87 C92 -5.3(3) . . . . ?
C64 C65 C87 C92 173.5(2) . . . . ?
C66 C65 C87 C95 -124.2(2) . . . . ?
C64 C65 C87 C95 54.5(3) . . . . ?
C96 C88 C91 C87 60.1(3) . . . . ?
C93 C88 C91 C87 -60.0(3) . . . . ?
C65 C87 C91 C88 -179.99(19) . . . . ?
C92 C87 C91 C88 -58.0(2) . . . . ?
C95 C87 C91 C88 57.6(2) . . . . ?
C96 C90 C92 C87 -60.9(3) . . . . ?
C94 C90 C92 C87 59.7(3) . . . . ?
C65 C87 C92 C90 -179.5(2) . . . . ?
C91 C87 C92 C90 58.4(3) . . . . ?
C95 C87 C92 C90 -58.4(3) . . . . ?
C94 C89 C93 C88 59.8(3) . . . . ?
C95 C89 C93 C88 -60.5(3) . . . . ?
C91 C88 C93 C89 60.6(3) . . . . ?
C96 C88 C93 C89 -59.2(3) . . . . ?
C96 C90 C94 C89 61.1(3) . . . . ?
C92 C90 C94 C89 -59.1(3) . . . . ?
C93 C89 C94 C90 -60.7(3) . . . . ?
C95 C89 C94 C90 60.0(3) . . . . ?
C93 C89 C95 C87 58.7(3) . . . . ?
C94 C89 C95 C87 -61.5(3) . . . . ?
C65 C87 C95 C89 -179.24(19) . . . . ?
C91 C87 C95 C89 -56.5(2) . . . . ?
C92 C87 C95 C89 59.3(2) . . . . ?
C94 C90 C96 C88 -60.2(3) . . . . ?
C92 C90 C96 C88 60.5(3) . . . . ?
C91 C88 C96 C90 -60.4(3) . . . . ?
C93 C88 C96 C90 59.1(3) . . . . ?
C73 C72 C98 C106 -3.9(3) . . . . ?
C71 C72 C98 C106 177.6(2) . . . . ?
C73 C72 C98 C102 114.7(2) . . . . ?
C71 C72 C98 C102 -63.8(3) . . . . ?
C73 C72 C98 C103 -124.0(2) . . . . ?
C71 C72 C98 C103 57.5(3) . . . . ?
C104 C99 C102 C98 60.6(3) . . . . ?
C107 C99 C102 C98 -59.6(3) . . . . ?
C72 C98 C102 C99 -179.8(2) . . . . ?
C106 C98 C102 C99 -58.4(3) . . . . ?
C103 C98 C102 C99 57.4(3) . . . . ?
C105 C101 C103 C98 -61.0(3) . . . . ?
C107 C101 C103 C98 59.1(2) . . . . ?
C72 C98 C103 C101 -178.87(19) . . . . ?
C106 C98 C103 C101 58.5(2) . . . . ?
C102 C98 C103 C101 -57.0(2) . . . . ?
C106 C100 C104 C99 59.6(3) . . . . ?
C105 C100 C104 C99 -60.9(3) . . . . ?
C107 C99 C104 C100 60.3(3) . . . . ?
C102 C99 C104 C100 -59.8(3) . . . . ?
C107 C101 C105 C100 -60.3(3) . . . . ?
C103 C101 C105 C100 60.1(3) . . . . ?
C104 C100 C105 C101 61.1(3) . . . . ?
C106 C100 C105 C101 -59.3(3) . . . . ?
C104 C100 C106 C98 -60.7(3) . . . . ?
C105 C100 C106 C98 59.6(3) . . . . ?
C72 C98 C106 C100 179.3(2) . . . . ?
C102 C98 C106 C100 58.8(3) . . . . ?
C103 C98 C106 C100 -58.1(3) . . . . ?
C105 C101 C107 C99 59.9(3) . . . . ?
C103 C101 C107 C99 -60.5(3) . . . . ?
C104 C99 C107 C101 -60.0(3) . . . . ?
C102 C99 C107 C101 60.5(3) . . . . ?
C206 C201 C202 C203 -1.6(7) . . . . ?
C201 C202 C203 C204 0.5(7) . . . . ?
C202 C203 C204 C205 0.5(7) . . . . ?
C203 C204 C205 C206 -0.4(8) . . . . ?
C204 C205 C206 C201 -0.7(7) . . . . ?
C202 C201 C206 C205 1.7(7) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C403 C401 C402 C403 4.4(18) 2_657 . . . ?
C401 C402 C403 C401 -4.0(16) . . . 2_657 ?
C501 C501 C502 C503 -179.7(4) 2_676 . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.098



_database_code_depnum_ccdc_archive 'CCDC 1020774'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sf1410

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C108 H134 N2 O6 Se2 U2, 2.5(C6 H6), 0.5(C6 H14)
;
_chemical_formula_sum            'C126 H156 N2 O6 Se2 U2'
_chemical_formula_weight         2428.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.217(2)
_cell_length_b                   16.815(3)
_cell_length_c                   28.680(3)
_cell_angle_alpha                85.324(9)
_cell_angle_beta                 87.434(9)
_cell_angle_gamma                88.412(16)
_cell_volume                     5384.5(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    261
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_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  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 1.00 ° and 30 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            105025
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         28.50
_reflns_number_total             27195
_reflns_number_gt                22333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

 The compound crystallized with a total of 2.5 molecules of benzene and
 0.5 molecules of n-hexane. The two half molecules were situated on
 crystallographic inversion centres. SIMU and ISOR restraints were applied
 in the refinement of the half benzene molecule (C401 - C403).
 Treatment of hydrogen atoms: The positions of the two hydrogen atoms
 attached to the Se atoms were derived from a difference fourier synthesis
 and their positional parameters were refined. All other hydrogen atoms were
 placed in positions of optimized geometry. The isotropic displacement
 parameters of all hydrogen atoms were tied to those of their corresponding
 carrier atoms by a factor of 1.2 or 1.5.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0210P)²+13.0806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27195
_refine_ls_number_parameters     1257
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.048381(10) 0.639577(7) 0.233875(4) 0.01016(3) Uani 1 1 d . . .
U2 U 0.819338(10) 0.798240(7) 0.313462(4) 0.01153(3) Uani 1 1 d . . .
Se1 Se 1.08040(3) 0.78841(2) 0.288150(13) 0.02001(8) Uani 1 1 d . . .
H1SE H 1.076(4) 0.841(2) 0.2472(14) 0.030 Uiso 1 1 d . . .
Se2 Se 0.78803(3) 0.68367(2) 0.236006(13) 0.01990(7) Uani 1 1 d . . .
H2SE H 0.799(4) 0.741(2) 0.2002(14) 0.030 Uiso 1 1 d . . .
O1 O 1.14576(19) 0.70781(14) 0.18082(8) 0.0137(5) Uani 1 1 d . . .
O2 O 1.07482(19) 0.53217(14) 0.19950(7) 0.0140(5) Uani 1 1 d . . .
O3 O 1.02760(19) 0.56614(13) 0.29702(7) 0.0106(4) Uani 1 1 d . . .
O4 O 0.83249(19) 0.70185(13) 0.36530(8) 0.0125(5) Uani 1 1 d . . .
O5 O 0.7971(2) 0.87308(13) 0.37003(8) 0.0154(5) Uani 1 1 d . . .
O6 O 0.7283(2) 0.88021(13) 0.26686(8) 0.0155(5) Uani 1 1 d . . .
N1 N 1.2657(2) 0.60228(16) 0.24995(9) 0.0115(5) Uani 1 1 d . . .
N2 N 0.6009(2) 0.77778(16) 0.33850(10) 0.0144(6) Uani 1 1 d . . .
C1 C 1.3419(3) 0.6733(2) 0.23915(11) 0.0161(7) Uani 1 1 d . . .
H1A H 1.4232 0.6580 0.2492 0.019 Uiso 1 1 calc R . .
H1B H 1.3113 0.7153 0.2592 0.019 Uiso 1 1 calc R . .
C2 C 1.3540(3) 0.7109(2) 0.18968(11) 0.0148(7) Uani 1 1 d . . .
C3 C 1.2554(3) 0.7327(2) 0.16275(11) 0.0150(7) Uani 1 1 d . . .
C4 C 1.2687(3) 0.77821(19) 0.11974(11) 0.0141(7) Uani 1 1 d . . .
C5 C 1.3846(3) 0.8021(2) 0.10594(12) 0.0211(8) Uani 1 1 d . . .
H5A H 1.3956 0.8346 0.0775 0.025 Uiso 1 1 calc R . .
C6 C 1.4844(3) 0.7809(2) 0.13169(12) 0.0229(8) Uani 1 1 d . . .
C7 C 1.4675(3) 0.7338(2) 0.17314(12) 0.0190(7) Uani 1 1 d . . .
H7A H 1.5347 0.7167 0.1907 0.023 Uiso 1 1 calc R . .
C8 C 1.3131(3) 0.5331(2) 0.22474(11) 0.0144(6) Uani 1 1 d . . .
H8A H 1.2862 0.4836 0.2427 0.017 Uiso 1 1 calc R . .
H8B H 1.4013 0.5330 0.2252 0.017 Uiso 1 1 calc R . .
C9 C 1.2789(3) 0.5298(2) 0.17462(11) 0.0135(6) Uani 1 1 d . . .
C10 C 1.1589(3) 0.51993(19) 0.16464(11) 0.0115(6) Uani 1 1 d . . .
C11 C 1.1268(3) 0.49849(19) 0.12061(11) 0.0114(6) Uani 1 1 d . . .
C12 C 1.2190(3) 0.4940(2) 0.08667(11) 0.0153(7) Uani 1 1 d . . .
H12A H 1.1998 0.4800 0.0565 0.018 Uiso 1 1 calc R . .
C13 C 1.3380(3) 0.5088(2) 0.09447(12) 0.0189(7) Uani 1 1 d . . .
C14 C 1.3668(3) 0.5253(2) 0.13906(12) 0.0171(7) Uani 1 1 d . . .
H14A H 1.4476 0.5336 0.1455 0.020 Uiso 1 1 calc R . .
C15 C 1.2725(3) 0.58296(19) 0.30179(11) 0.0127(6) Uani 1 1 d . . .
H15A H 1.2370 0.6283 0.3180 0.015 Uiso 1 1 calc R . .
H15B H 1.3576 0.5779 0.3096 0.015 Uiso 1 1 calc R . .
C16 C 1.2108(3) 0.50791(19) 0.32082(11) 0.0115(6) Uani 1 1 d . . .
C17 C 1.0868(3) 0.50185(19) 0.31797(10) 0.0110(6) Uani 1 1 d . . .
C18 C 1.0273(3) 0.43115(19) 0.33524(11) 0.0109(6) Uani 1 1 d . . .
C19 C 1.0987(3) 0.3707(2) 0.35570(12) 0.0165(7) Uani 1 1 d . . .
H19A H 1.0612 0.3230 0.3679 0.020 Uiso 1 1 calc R . .
C20 C 1.2222(3) 0.3751(2) 0.35958(13) 0.0182(7) Uani 1 1 d . . .
C21 C 1.2765(3) 0.4447(2) 0.34190(12) 0.0150(7) Uani 1 1 d . . .
H21A H 1.3602 0.4494 0.3442 0.018 Uiso 1 1 calc R . .
C22 C 1.1643(3) 0.79882(19) 0.08758(11) 0.0135(6) Uani 1 1 d . . .
C23 C 1.0179(3) 0.7392(2) 0.03628(12) 0.0178(7) Uani 1 1 d . . .
H23A H 0.9913 0.6885 0.0246 0.021 Uiso 1 1 calc R . .
C24 C 1.0969(3) 0.8745(2) 0.01272(12) 0.0219(8) Uani 1 1 d . . .
H24A H 1.1233 0.9120 -0.0144 0.026 Uiso 1 1 calc R . .
C25 C 0.9533(3) 0.8558(2) 0.08120(12) 0.0212(8) Uani 1 1 d . . .
H25A H 0.8851 0.8807 0.0989 0.025 Uiso 1 1 calc R . .
C26 C 1.1224(3) 0.72098(19) 0.06860(11) 0.0145(7) Uani 1 1 d . . .
H26A H 1.1895 0.6960 0.0510 0.017 Uiso 1 1 calc R . .
H26B H 1.0971 0.6829 0.0951 0.017 Uiso 1 1 calc R . .
C27 C 1.0579(3) 0.8394(2) 0.11345(11) 0.0185(7) Uani 1 1 d . . .
H27A H 1.0317 0.8044 0.1413 0.022 Uiso 1 1 calc R . .
H27B H 1.0837 0.8903 0.1244 0.022 Uiso 1 1 calc R . .
C28 C 1.0576(3) 0.7968(2) -0.00539(12) 0.0199(7) Uani 1 1 d . . .
H28A H 1.1247 0.7724 -0.0233 0.024 Uiso 1 1 calc R . .
H28B H 0.9908 0.8078 -0.0266 0.024 Uiso 1 1 calc R . .
C29 C 0.9924(4) 0.9128(2) 0.03948(13) 0.0257(8) Uani 1 1 d . . .
H29A H 1.0170 0.9639 0.0506 0.031 Uiso 1 1 calc R . .
H29B H 0.9251 0.9242 0.0186 0.031 Uiso 1 1 calc R . .
C30 C 1.2014(3) 0.8566(2) 0.04487(12) 0.0198(7) Uani 1 1 d . . .
H30A H 1.2287 0.9070 0.0559 0.024 Uiso 1 1 calc R . .
H30B H 1.2688 0.8324 0.0271 0.024 Uiso 1 1 calc R . .
C31 C 0.9137(3) 0.7777(2) 0.06372(12) 0.0218(8) Uani 1 1 d . . .
H31A H 0.8453 0.7883 0.0433 0.026 Uiso 1 1 calc R . .
H31B H 0.8876 0.7407 0.0907 0.026 Uiso 1 1 calc R . .
C32 C 1.6070(4) 0.8101(3) 0.11561(15) 0.0394(12) Uani 1 1 d . . .
H32A H 1.6664 0.7670 0.1214 0.059 Uiso 1 1 calc R . .
H32B H 1.6264 0.8556 0.1329 0.059 Uiso 1 1 calc R . .
H32C H 1.6078 0.8266 0.0820 0.059 Uiso 1 1 calc R . .
C33 C 0.9972(3) 0.47967(19) 0.11064(11) 0.0111(6) Uani 1 1 d . . .
C34 C 0.8164(3) 0.3988(2) 0.13788(12) 0.0173(7) Uani 1 1 d . . .
H34A H 0.7847 0.3579 0.1622 0.021 Uiso 1 1 calc R . .
C35 C 0.8589(3) 0.4302(2) 0.05234(12) 0.0196(7) Uani 1 1 d . . .
H35A H 0.8563 0.4095 0.0207 0.023 Uiso 1 1 calc R . .
C36 C 0.7873(3) 0.5384(2) 0.10210(11) 0.0160(7) Uani 1 1 d . . .
H36A H 0.7375 0.5886 0.1032 0.019 Uiso 1 1 calc R . .
C37 C 0.9463(3) 0.41525(19) 0.14760(11) 0.0129(6) Uani 1 1 d . . .
H37A H 0.9950 0.3654 0.1464 0.016 Uiso 1 1 calc R . .
H37B H 0.9505 0.4339 0.1793 0.016 Uiso 1 1 calc R . .
C38 C 0.9173(3) 0.55588(19) 0.11149(11) 0.0136(6) Uani 1 1 d . . .
H38A H 0.9206 0.5777 0.1424 0.016 Uiso 1 1 calc R . .
H38B H 0.9479 0.5967 0.0874 0.016 Uiso 1 1 calc R . .
C39 C 0.8100(3) 0.3672(2) 0.08955(12) 0.0210(8) Uani 1 1 d . . .
H39A H 0.7262 0.3558 0.0834 0.025 Uiso 1 1 calc R . .
H39B H 0.8578 0.3169 0.0884 0.025 Uiso 1 1 calc R . .
C40 C 0.7822(3) 0.5069(2) 0.05340(12) 0.0202(7) Uani 1 1 d . . .
H40A H 0.6987 0.4959 0.0468 0.024 Uiso 1 1 calc R . .
H40B H 0.8127 0.5475 0.0291 0.024 Uiso 1 1 calc R . .
C41 C 0.9880(3) 0.4479(2) 0.06224(11) 0.0150(7) Uani 1 1 d . . .
H41A H 1.0194 0.4880 0.0379 0.018 Uiso 1 1 calc R . .
H41B H 1.0376 0.3986 0.0607 0.018 Uiso 1 1 calc R . .
C42 C 0.7403(3) 0.4757(2) 0.13971(12) 0.0169(7) Uani 1 1 d . . .
H42A H 0.6561 0.4646 0.1343 0.020 Uiso 1 1 calc R . .
H42B H 0.7438 0.4962 0.1710 0.020 Uiso 1 1 calc R . .
C43 C 1.4327(3) 0.5043(3) 0.05553(13) 0.0332(10) Uani 1 1 d . . .
H43A H 1.5016 0.5351 0.0625 0.050 Uiso 1 1 calc R . .
H43B H 1.4001 0.5263 0.0259 0.050 Uiso 1 1 calc R . .
H43C H 1.4577 0.4484 0.0529 0.050 Uiso 1 1 calc R . .
C44 C 0.8930(3) 0.42006(18) 0.33083(10) 0.0103(6) Uani 1 1 d . . .
C45 C 0.7194(3) 0.3265(2) 0.35004(11) 0.0151(7) Uani 1 1 d . . .
H45A H 0.6972 0.2735 0.3659 0.018 Uiso 1 1 calc R . .
C46 C 0.6839(3) 0.4735(2) 0.34955(12) 0.0168(7) Uani 1 1 d . . .
H46A H 0.6372 0.5167 0.3647 0.020 Uiso 1 1 calc R . .
C47 C 0.7269(3) 0.4104(2) 0.27440(12) 0.0212(8) Uani 1 1 d . . .
H47A H 0.7085 0.4127 0.2405 0.025 Uiso 1 1 calc R . .
C48 C 0.8536(3) 0.33802(19) 0.35410(12) 0.0144(7) Uani 1 1 d . . .
H48A H 0.8987 0.2950 0.3389 0.017 Uiso 1 1 calc R . .
H48B H 0.8729 0.3340 0.3876 0.017 Uiso 1 1 calc R . .
C49 C 0.8182(3) 0.48545(19) 0.35474(11) 0.0127(6) Uani 1 1 d . . .
H49A H 0.8356 0.4830 0.3884 0.015 Uiso 1 1 calc R . .
H49B H 0.8404 0.5387 0.3403 0.015 Uiso 1 1 calc R . .
C50 C 0.6905(3) 0.3291(2) 0.29835(12) 0.0209(8) Uani 1 1 d . . .
H50A H 0.6040 0.3217 0.2954 0.025 Uiso 1 1 calc R . .
H50B H 0.7347 0.2856 0.2833 0.025 Uiso 1 1 calc R . .
C51 C 0.6562(3) 0.4770(2) 0.29765(12) 0.0205(8) Uani 1 1 d . . .
H51A H 0.6783 0.5296 0.2821 0.025 Uiso 1 1 calc R . .
H51B H 0.5696 0.4704 0.2944 0.025 Uiso 1 1 calc R . .
C52 C 0.6491(3) 0.3922(2) 0.37354(12) 0.0164(7) Uani 1 1 d . . .
H52A H 0.6667 0.3897 0.4072 0.020 Uiso 1 1 calc R . .
H52B H 0.5624 0.3846 0.3710 0.020 Uiso 1 1 calc R . .
C53 C 0.8615(3) 0.4222(2) 0.27876(11) 0.0163(7) Uani 1 1 d . . .
H53A H 0.8843 0.4741 0.2625 0.020 Uiso 1 1 calc R . .
H53B H 0.9073 0.3795 0.2635 0.020 Uiso 1 1 calc R . .
C54 C 1.2923(4) 0.3044(2) 0.38029(17) 0.0346(10) Uani 1 1 d . . .
H54A H 1.3711 0.3216 0.3884 0.052 Uiso 1 1 calc R . .
H54B H 1.3020 0.2642 0.3574 0.052 Uiso 1 1 calc R . .
H54C H 1.2497 0.2814 0.4086 0.052 Uiso 1 1 calc R . .
C55 C 0.5878(3) 0.6918(2) 0.35722(12) 0.0160(7) Uani 1 1 d . . .
H55A H 0.5016 0.6809 0.3618 0.019 Uiso 1 1 calc R . .
H55B H 0.6208 0.6574 0.3331 0.019 Uiso 1 1 calc R . .
C56 C 0.6471(3) 0.66784(19) 0.40237(11) 0.0138(6) Uani 1 1 d . . .
C57 C 0.7707(3) 0.67333(18) 0.40527(11) 0.0130(6) Uani 1 1 d . . .
C58 C 0.8278(3) 0.65161(19) 0.44732(11) 0.0138(6) Uani 1 1 d . . .
C59 C 0.7543(3) 0.6223(2) 0.48529(12) 0.0178(7) Uani 1 1 d . . .
H59A H 0.7904 0.6067 0.5141 0.021 Uiso 1 1 calc R . .
C60 C 0.6310(3) 0.6147(2) 0.48321(12) 0.0202(7) Uani 1 1 d . . .
C61 C 0.5781(3) 0.6382(2) 0.44146(12) 0.0182(7) Uani 1 1 d . . .
H61A H 0.4943 0.6342 0.4393 0.022 Uiso 1 1 calc R . .
C62 C 0.5560(3) 0.8313(2) 0.37503(12) 0.0171(7) Uani 1 1 d . . .
H62A H 0.5819 0.8077 0.4058 0.020 Uiso 1 1 calc R . .
H62B H 0.4676 0.8312 0.3761 0.020 Uiso 1 1 calc R . .
C63 C 0.5947(3) 0.9174(2) 0.36911(13) 0.0186(7) Uani 1 1 d . . .
C64 C 0.7159(3) 0.93482(19) 0.37204(12) 0.0144(7) Uani 1 1 d . . .
C65 C 0.7529(3) 1.0132(2) 0.37622(12) 0.0159(7) Uani 1 1 d . . .
C66 C 0.6636(3) 1.0726(2) 0.37373(13) 0.0191(7) Uani 1 1 d . . .
H66A H 0.6857 1.1262 0.3760 0.023 Uiso 1 1 calc R . .
C67 C 0.5439(3) 1.0577(2) 0.36806(14) 0.0245(8) Uani 1 1 d . . .
C68 C 0.5106(3) 0.9792(2) 0.36685(13) 0.0224(8) Uani 1 1 d . . .
H68A H 0.4288 0.9676 0.3644 0.027 Uiso 1 1 calc R . .
C69 C 0.5267(3) 0.7870(2) 0.29670(12) 0.0180(7) Uani 1 1 d . . .
H69A H 0.4444 0.7721 0.3072 0.022 Uiso 1 1 calc R . .
H69B H 0.5564 0.7469 0.2752 0.022 Uiso 1 1 calc R . .
C70 C 0.5182(3) 0.8662(2) 0.26820(13) 0.0187(7) Uani 1 1 d . . .
C71 C 0.6196(3) 0.9081(2) 0.25120(12) 0.0169(7) Uani 1 1 d . . .
C72 C 0.6098(3) 0.9758(2) 0.21903(13) 0.0194(7) Uani 1 1 d . . .
C73 C 0.4947(4) 0.9955(2) 0.20387(15) 0.0282(9) Uani 1 1 d . . .
H73A H 0.4855 1.0392 0.1811 0.034 Uiso 1 1 calc R . .
C74 C 0.3931(4) 0.9545(2) 0.22044(16) 0.0324(10) Uani 1 1 d . . .
C75 C 0.4065(3) 0.8910(2) 0.25307(15) 0.0267(9) Uani 1 1 d . . .
H75A H 0.3379 0.8635 0.2656 0.032 Uiso 1 1 calc R . .
C76 C 0.9621(3) 0.66106(19) 0.45311(11) 0.0127(6) Uani 1 1 d . . .
C77 C 1.1336(3) 0.6394(2) 0.50820(12) 0.0202(7) Uani 1 1 d . . .
H77A H 1.1551 0.6175 0.5403 0.024 Uiso 1 1 calc R . .
C78 C 1.1722(3) 0.6283(2) 0.42285(12) 0.0171(7) Uani 1 1 d . . .
H78A H 1.2197 0.5992 0.3990 0.021 Uiso 1 1 calc R . .
C79 C 1.1271(3) 0.7616(2) 0.45320(13) 0.0226(8) Uani 1 1 d . . .
H79A H 1.1452 0.8197 0.4490 0.027 Uiso 1 1 calc R . .
C80 C 1.0002(3) 0.6287(2) 0.50246(12) 0.0198(7) Uani 1 1 d . . .
H80A H 0.9539 0.6572 0.5264 0.024 Uiso 1 1 calc R . .
H80B H 0.9818 0.5713 0.5076 0.024 Uiso 1 1 calc R . .
C81 C 0.9934(3) 0.7510(2) 0.44709(13) 0.0178(7) Uani 1 1 d . . .
H81A H 0.9718 0.7738 0.4156 0.021 Uiso 1 1 calc R . .
H81B H 0.9465 0.7802 0.4706 0.021 Uiso 1 1 calc R . .
C82 C 1.2064(3) 0.5952(2) 0.47199(12) 0.0195(7) Uani 1 1 d . . .
H82A H 1.1903 0.5375 0.4764 0.023 Uiso 1 1 calc R . .
H82B H 1.2926 0.6024 0.4758 0.023 Uiso 1 1 calc R . .
C83 C 1.1997(3) 0.7174(2) 0.41602(12) 0.0206(8) Uani 1 1 d . . .
H83A H 1.1782 0.7391 0.3843 0.025 Uiso 1 1 calc R . .
H83B H 1.2860 0.7251 0.4192 0.025 Uiso 1 1 calc R . .
C84 C 1.0383(3) 0.6160(2) 0.41711(11) 0.0145(7) Uani 1 1 d . . .
H84A H 1.0214 0.5583 0.4215 0.017 Uiso 1 1 calc R . .
H84B H 1.0167 0.6356 0.3850 0.017 Uiso 1 1 calc R . .
C85 C 1.1622(4) 0.7282(2) 0.50190(13) 0.0251(8) Uani 1 1 d . . .
H85A H 1.1174 0.7571 0.5261 0.030 Uiso 1 1 calc R . .
H85B H 1.2485 0.7353 0.5055 0.030 Uiso 1 1 calc R . .
C86 C 0.5569(3) 0.5863(3) 0.52661(13) 0.0279(9) Uani 1 1 d . . .
H86A H 0.4852 0.5607 0.5173 0.042 Uiso 1 1 calc R . .
H86B H 0.5334 0.6321 0.5444 0.042 Uiso 1 1 calc R . .
H86C H 0.6040 0.5479 0.5462 0.042 Uiso 1 1 calc R . .
C87 C 0.8831(3) 1.03193(19) 0.38435(11) 0.0138(6) Uani 1 1 d . . .
C88 C 1.0586(3) 1.0001(2) 0.43576(12) 0.0188(7) Uani 1 1 d . . .
H88A H 1.0866 0.9662 0.4636 0.023 Uiso 1 1 calc R . .
C89 C 1.0952(3) 1.0339(2) 0.34969(13) 0.0197(7) Uani 1 1 d . . .
H89A H 1.1466 1.0221 0.3216 0.024 Uiso 1 1 calc R . .
C90 C 1.0264(3) 1.1399(2) 0.40164(13) 0.0205(7) Uani 1 1 d . . .
H90A H 1.0316 1.1976 0.4073 0.025 Uiso 1 1 calc R . .
C91 C 0.9284(3) 0.98185(19) 0.42801(11) 0.0146(7) Uani 1 1 d . . .
H91A H 0.8783 0.9941 0.4559 0.018 Uiso 1 1 calc R . .
H91B H 0.9215 0.9244 0.4237 0.018 Uiso 1 1 calc R . .
C92 C 0.8964(3) 1.1208(2) 0.39300(13) 0.0183(7) Uani 1 1 d . . .
H92A H 0.8691 1.1547 0.3655 0.022 Uiso 1 1 calc R . .
H92B H 0.8450 1.1335 0.4205 0.022 Uiso 1 1 calc R . .
C93 C 1.1367(3) 0.9818(2) 0.39251(13) 0.0209(8) Uani 1 1 d . . .
H93A H 1.2211 0.9926 0.3978 0.025 Uiso 1 1 calc R . .
H93B H 1.1309 0.9248 0.3869 0.025 Uiso 1 1 calc R . .
C94 C 1.1041(3) 1.1226(2) 0.35836(14) 0.0237(8) Uani 1 1 d . . .
H94A H 1.1881 1.1353 0.3632 0.028 Uiso 1 1 calc R . .
H94B H 1.0767 1.1564 0.3308 0.028 Uiso 1 1 calc R . .
C95 C 0.9655(3) 1.0151(2) 0.34144(12) 0.0157(7) Uani 1 1 d . . .
H95A H 0.9603 0.9583 0.3352 0.019 Uiso 1 1 calc R . .
H95B H 0.9383 1.0480 0.3136 0.019 Uiso 1 1 calc R . .
C96 C 1.0696(3) 1.0884(2) 0.44435(13) 0.0222(8) Uani 1 1 d . . .
H96A H 1.0207 1.1006 0.4726 0.027 Uiso 1 1 calc R . .
H96B H 1.1538 1.1000 0.4496 0.027 Uiso 1 1 calc R . .
C97 C 0.4529(4) 1.1253(2) 0.36484(18) 0.0358(10) Uani 1 1 d . . .
H97A H 0.3932 1.1143 0.3424 0.054 Uiso 1 1 calc R . .
H97B H 0.4928 1.1751 0.3543 0.054 Uiso 1 1 calc R . .
H97C H 0.4137 1.1304 0.3957 0.054 Uiso 1 1 calc R . .
C98 C 0.7154(3) 1.0284(2) 0.20202(12) 0.0181(7) Uani 1 1 d . . .
C99 C 0.9264(4) 1.0332(2) 0.16549(14) 0.0298(9) Uani 1 1 d . . .
H99A H 0.9930 1.0002 0.1520 0.036 Uiso 1 1 calc R . .
C100 C 0.8677(3) 1.1222(2) 0.22862(13) 0.0216(8) Uani 1 1 d . . .
H10A H 0.8964 1.1473 0.2564 0.026 Uiso 1 1 calc R . .
C101 C 0.7861(4) 1.1482(2) 0.14915(13) 0.0294(9) Uani 1 1 d . . .
H10B H 0.7603 1.1907 0.1250 0.035 Uiso 1 1 calc R . .
C102 C 0.8189(4) 0.9796(2) 0.18000(13) 0.0260(8) Uani 1 1 d . . .
H10C H 0.7911 0.9556 0.1522 0.031 Uiso 1 1 calc R . .
H10D H 0.8441 0.9357 0.2029 0.031 Uiso 1 1 calc R . .
C103 C 0.6798(4) 1.0956(2) 0.16458(14) 0.0281(9) Uani 1 1 d . . .
H10E H 0.6502 1.0715 0.1371 0.034 Uiso 1 1 calc R . .
H10F H 0.6142 1.1289 0.1776 0.034 Uiso 1 1 calc R . .
C104 C 0.9684(3) 1.0710(2) 0.20811(14) 0.0259(8) Uani 1 1 d . . .
H10G H 1.0381 1.1045 0.1990 0.031 Uiso 1 1 calc R . .
H10H H 0.9933 1.0287 0.2320 0.031 Uiso 1 1 calc R . .
C105 C 0.8299(4) 1.1875(2) 0.19173(14) 0.0259(8) Uani 1 1 d . . .
H10I H 0.8983 1.2219 0.1820 0.031 Uiso 1 1 calc R . .
H10J H 0.7651 1.2212 0.2049 0.031 Uiso 1 1 calc R . .
C106 C 0.7607(3) 1.0693(2) 0.24399(12) 0.0172(7) Uani 1 1 d . . .
H10K H 0.6954 1.1025 0.2573 0.021 Uiso 1 1 calc R . .
H10L H 0.7849 1.0281 0.2686 0.021 Uiso 1 1 calc R . .
C107 C 0.8872(4) 1.0986(3) 0.12852(14) 0.0362(10) Uani 1 1 d . . .
H10M H 0.9554 1.1331 0.1186 0.043 Uiso 1 1 calc R . .
H10N H 0.8603 1.0741 0.1007 0.043 Uiso 1 1 calc R . .
C108 C 0.2713(4) 0.9775(3) 0.2013(2) 0.0514(15) Uani 1 1 d . . .
H10O H 0.2102 0.9726 0.2268 0.077 Uiso 1 1 calc R . .
H10P H 0.2532 0.9420 0.1773 0.077 Uiso 1 1 calc R . .
H10Q H 0.2723 1.0328 0.1876 0.077 Uiso 1 1 calc R . .
C201 C 0.3624(6) 0.3242(3) 0.2069(2) 0.0591(15) Uani 1 1 d . . .
H20A H 0.3935 0.3720 0.1917 0.071 Uiso 1 1 calc R . .
C202 C 0.2404(5) 0.3188(3) 0.2170(2) 0.0550(14) Uani 1 1 d . . .
H20B H 0.1889 0.3635 0.2097 0.066 Uiso 1 1 calc R . .
C203 C 0.1951(6) 0.2506(3) 0.2372(2) 0.0601(15) Uani 1 1 d . . .
H20C H 0.1116 0.2466 0.2436 0.072 Uiso 1 1 calc R . .
C204 C 0.2710(7) 0.1860(3) 0.2487(2) 0.0697(19) Uani 1 1 d . . .
H20D H 0.2395 0.1376 0.2629 0.084 Uiso 1 1 calc R . .
C205 C 0.3924(6) 0.1922(4) 0.23932(19) 0.0639(18) Uani 1 1 d . . .
H20E H 0.4446 0.1482 0.2473 0.077 Uiso 1 1 calc R . .
C206 C 0.4375(5) 0.2617(3) 0.2186(2) 0.0565(15) Uani 1 1 d . . .
H20F H 0.5211 0.2663 0.2125 0.068 Uiso 1 1 calc R . .
C301 C 0.3519(7) 0.2742(4) 0.0801(3) 0.080(2) Uani 1 1 d . . .
H30C H 0.3041 0.2709 0.1084 0.096 Uiso 1 1 calc R . .
C302 C 0.4735(7) 0.2591(4) 0.0809(2) 0.0728(19) Uani 1 1 d . . .
H30D H 0.5101 0.2455 0.1099 0.087 Uiso 1 1 calc R . .
C303 C 0.5406(6) 0.2637(4) 0.0402(3) 0.0700(19) Uani 1 1 d . . .
H30E H 0.6237 0.2514 0.0407 0.084 Uiso 1 1 calc R . .
C304 C 0.4914(6) 0.2852(4) -0.0003(3) 0.0674(18) Uani 1 1 d . . .
H30F H 0.5400 0.2894 -0.0283 0.081 Uiso 1 1 calc R . .
C305 C 0.3729(7) 0.3013(3) -0.0020(2) 0.0667(18) Uani 1 1 d . . .
H30G H 0.3392 0.3177 -0.0311 0.080 Uiso 1 1 calc R . .
C306 C 0.3009(6) 0.2941(4) 0.0379(3) 0.0721(19) Uani 1 1 d . . .
H30H H 0.2170 0.3027 0.0364 0.086 Uiso 1 1 calc R . .
C401 C 0.5259(14) 0.0404(8) 0.0332(4) 0.156(4) Uani 1 1 d U . .
H401 H 0.5534 0.0731 0.0557 0.187 Uiso 1 1 calc R . .
C402 C 0.4124(13) 0.0587(8) 0.0192(5) 0.162(4) Uani 1 1 d U . .
H402 H 0.3563 0.0934 0.0336 0.194 Uiso 1 1 calc R . .
C403 C 0.3942(13) 0.0169(8) -0.0200(5) 0.155(4) Uani 1 1 d U . .
H403 H 0.3253 0.0287 -0.0377 0.186 Uiso 1 1 calc R . .
C501 C 0.3699(6) 0.1698(4) 0.5005(2) 0.0643(18) Uani 1 1 d . . .
H50C H 0.3944 0.2255 0.4987 0.097 Uiso 1 1 calc R . .
H50D H 0.3203 0.1582 0.5291 0.097 Uiso 1 1 calc R . .
H50E H 0.3240 0.1610 0.4732 0.097 Uiso 1 1 calc R . .
C502 C 0.4784(6) 0.1157(3) 0.5014(2) 0.0607(16) Uani 1 1 d . . .
H50F H 0.5218 0.1221 0.5301 0.073 Uiso 1 1 calc R . .
H50G H 0.5323 0.1312 0.4740 0.073 Uiso 1 1 calc R . .
C503 C 0.4452(5) 0.0274(3) 0.50016(18) 0.0510(13) Uani 1 1 d . . .
H50H H 0.3928 0.0116 0.5279 0.061 Uiso 1 1 calc R . .
H50I H 0.4000 0.0213 0.4718 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.112(2) . ?
U1 O3 2.115(2) . ?
U1 O2 2.134(2) . ?
U1 N1 2.552(3) . ?
U1 Se2 2.9922(7) . ?
U1 Se1 3.0903(6) . ?
U2 O4 2.115(2) . ?
U2 O6 2.115(2) . ?
U2 O5 2.135(2) . ?
U2 N2 2.547(3) . ?
U2 Se1 2.9886(6) . ?
U2 Se2 3.0942(5) . ?
Se1 H1SE 1.41(4) . ?
Se2 H2SE 1.36(4) . ?
O1 C3 1.376(4) . ?
O2 C10 1.367(4) . ?
O3 C17 1.364(4) . ?
O4 C57 1.372(4) . ?
O5 C64 1.365(4) . ?
O6 C71 1.374(4) . ?
N1 C8 1.492(4) . ?
N1 C1 1.492(4) . ?
N1 C15 1.501(4) . ?
N2 C69 1.485(4) . ?
N2 C62 1.497(4) . ?
N2 C55 1.509(4) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.392(4) . ?
C2 C3 1.400(5) . ?
C3 C4 1.402(4) . ?
C4 C5 1.402(5) . ?
C4 C22 1.538(5) . ?
C5 C6 1.391(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(5) . ?
C6 C32 1.513(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.510(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.392(4) . ?
C9 C10 1.406(4) . ?
C10 C11 1.406(4) . ?
C11 C12 1.393(4) . ?
C11 C33 1.541(4) . ?
C12 C13 1.396(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C43 1.511(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.507(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.389(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.422(4) . ?
C18 C19 1.385(4) . ?
C18 C44 1.535(4) . ?
C19 C20 1.399(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(5) . ?
C20 C54 1.503(5) . ?
C21 H21A 0.9500 . ?
C22 C27 1.549(5) . ?
C22 C30 1.549(4) . ?
C22 C26 1.550(5) . ?
C23 C28 1.533(5) . ?
C23 C26 1.537(5) . ?
C23 C31 1.537(5) . ?
C23 H23A 1.0000 . ?
C24 C29 1.528(5) . ?
C24 C28 1.529(5) . ?
C24 C30 1.532(5) . ?
C24 H24A 1.0000 . ?
C25 C31 1.528(5) . ?
C25 C29 1.528(5) . ?
C25 C27 1.532(5) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C41 1.536(4) . ?
C33 C38 1.544(4) . ?
C33 C37 1.554(4) . ?
C34 C39 1.531(5) . ?
C34 C37 1.532(5) . ?
C34 C42 1.533(5) . ?
C34 H34A 1.0000 . ?
C35 C41 1.530(5) . ?
C35 C40 1.532(5) . ?
C35 C39 1.536(5) . ?
C35 H35A 1.0000 . ?
C36 C42 1.532(4) . ?
C36 C38 1.535(4) . ?
C36 C40 1.538(5) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C53 1.547(4) . ?
C44 C48 1.549(4) . ?
C44 C49 1.550(4) . ?
C45 C52 1.524(5) . ?
C45 C50 1.529(5) . ?
C45 C48 1.534(4) . ?
C45 H45A 1.0000 . ?
C46 C51 1.530(5) . ?
C46 C52 1.533(4) . ?
C46 C49 1.540(4) . ?
C46 H46A 1.0000 . ?
C47 C51 1.535(5) . ?
C47 C50 1.536(5) . ?
C47 C53 1.540(5) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.503(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.398(4) . ?
C56 C57 1.399(5) . ?
C57 C58 1.408(5) . ?
C58 C59 1.401(4) . ?
C58 C76 1.537(5) . ?
C59 C60 1.397(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.384(5) . ?
C60 C86 1.517(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.516(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.384(5) . ?
C63 C64 1.406(5) . ?
C64 C65 1.409(5) . ?
C65 C66 1.394(5) . ?
C65 C87 1.534(5) . ?
C66 C67 1.392(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.385(5) . ?
C67 C97 1.506(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.508(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C75 1.387(5) . ?
C70 C71 1.403(5) . ?
C71 C72 1.411(5) . ?
C72 C73 1.403(5) . ?
C72 C98 1.536(5) . ?
C73 C74 1.394(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.371(6) . ?
C74 C108 1.523(5) . ?
C75 H75A 0.9500 . ?
C76 C84 1.544(4) . ?
C76 C80 1.548(4) . ?
C76 C81 1.556(4) . ?
C77 C82 1.521(5) . ?
C77 C85 1.530(5) . ?
C77 C80 1.531(5) . ?
C77 H77A 1.0000 . ?
C78 C82 1.533(5) . ?
C78 C83 1.534(5) . ?
C78 C84 1.539(5) . ?
C78 H78A 1.0000 . ?
C79 C85 1.526(5) . ?
C79 C81 1.535(5) . ?
C79 C83 1.539(5) . ?
C79 H79A 1.0000 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C95 1.546(5) . ?
C87 C92 1.546(4) . ?
C87 C91 1.548(4) . ?
C88 C91 1.530(5) . ?
C88 C93 1.533(5) . ?
C88 C96 1.534(5) . ?
C88 H88A 1.0000 . ?
C89 C95 1.530(5) . ?
C89 C93 1.531(5) . ?
C89 C94 1.539(5) . ?
C89 H89A 1.0000 . ?
C90 C94 1.527(5) . ?
C90 C96 1.530(5) . ?
C90 C92 1.537(5) . ?
C90 H90A 1.0000 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C102 1.545(5) . ?
C98 C106 1.545(5) . ?
C98 C103 1.550(5) . ?
C99 C104 1.522(6) . ?
C99 C107 1.534(6) . ?
C99 C102 1.547(5) . ?
C99 H99A 1.0000 . ?
C100 C105 1.526(5) . ?
C100 C104 1.527(5) . ?
C100 C106 1.541(5) . ?
C100 H10A 1.0000 . ?
C101 C107 1.517(6) . ?
C101 C103 1.532(6) . ?
C101 C105 1.540(6) . ?
C101 H10B 1.0000 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C201 C206 1.359(8) . ?
C201 C202 1.390(8) . ?
C201 H20A 0.9500 . ?
C202 C203 1.344(7) . ?
C202 H20B 0.9500 . ?
C203 C204 1.389(8) . ?
C203 H20C 0.9500 . ?
C204 C205 1.382(9) . ?
C204 H20D 0.9500 . ?
C205 C206 1.365(8) . ?
C205 H20E 0.9500 . ?
C206 H20F 0.9500 . ?
C301 C306 1.376(10) . ?
C301 C302 1.382(9) . ?
C301 H30C 0.9500 . ?
C302 C303 1.359(9) . ?
C302 H30D 0.9500 . ?
C303 C304 1.327(9) . ?
C303 H30E 0.9500 . ?
C304 C305 1.352(9) . ?
C304 H30F 0.9500 . ?
C305 C306 1.368(9) . ?
C305 H30G 0.9500 . ?
C306 H30H 0.9500 . ?
C401 C403 1.362(15) 2_655 ?
C401 C402 1.371(16) . ?
C401 H401 0.9500 . ?
C402 C403 1.400(16) . ?
C402 H402 0.9500 . ?
C403 C401 1.362(15) 2_655 ?
C403 H403 0.9500 . ?
C501 C502 1.499(8) . ?
C501 H50C 0.9800 . ?
C501 H50D 0.9800 . ?
C501 H50E 0.9800 . ?
C502 C503 1.545(7) . ?
C502 H50F 0.9900 . ?
C502 H50G 0.9900 . ?
C503 C503 1.516(11) 2_656 ?
C503 H50H 0.9900 . ?
C503 H50I 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O3 154.90(9) . . ?
O1 U1 O2 92.93(9) . . ?
O3 U1 O2 86.90(8) . . ?
O1 U1 N1 76.30(8) . . ?
O3 U1 N1 79.15(8) . . ?
O2 U1 N1 77.76(9) . . ?
O1 U1 Se2 112.19(6) . . ?
O3 U1 Se2 91.48(6) . . ?
O2 U1 Se2 108.74(6) . . ?
N1 U1 Se2 168.44(6) . . ?
O1 U1 Se1 82.35(7) . . ?
O3 U1 Se1 91.38(6) . . ?
O2 U1 Se1 164.98(6) . . ?
N1 U1 Se1 87.25(6) . . ?
Se2 U1 Se1 86.213(17) . . ?
O4 U2 O6 154.98(9) . . ?
O4 U2 O5 86.40(9) . . ?
O6 U2 O5 93.01(9) . . ?
O4 U2 N2 78.46(9) . . ?
O6 U2 N2 76.94(9) . . ?
O5 U2 N2 78.29(9) . . ?
O4 U2 Se1 92.22(6) . . ?
O6 U2 Se1 111.71(6) . . ?
O5 U2 Se1 107.23(6) . . ?
N2 U2 Se1 169.00(6) . . ?
O4 U2 Se2 91.77(6) . . ?
O6 U2 Se2 83.01(7) . . ?
O5 U2 Se2 166.49(6) . . ?
N2 U2 Se2 88.23(6) . . ?
Se1 U2 Se2 86.205(16) . . ?
U2 Se1 U1 91.658(17) . . ?
U2 Se1 H1SE 95.9(17) . . ?
U1 Se1 H1SE 92.8(17) . . ?
U1 Se2 U2 91.512(16) . . ?
U1 Se2 H2SE 94.2(17) . . ?
U2 Se2 H2SE 94.7(17) . . ?
C3 O1 U1 147.6(2) . . ?
C10 O2 U1 125.56(19) . . ?
C17 O3 U1 136.15(18) . . ?
C57 O4 U2 138.1(2) . . ?
C64 O5 U2 124.9(2) . . ?
C71 O6 U2 146.5(2) . . ?
C8 N1 C1 110.9(3) . . ?
C8 N1 C15 109.6(2) . . ?
C1 N1 C15 105.0(2) . . ?
C8 N1 U1 113.69(18) . . ?
C1 N1 U1 110.00(19) . . ?
C15 N1 U1 107.13(18) . . ?
C69 N2 C62 111.3(3) . . ?
C69 N2 C55 104.9(2) . . ?
C62 N2 C55 109.4(3) . . ?
C69 N2 U2 109.6(2) . . ?
C62 N2 U2 113.37(19) . . ?
C55 N2 U2 107.86(19) . . ?
N1 C1 C2 119.9(3) . . ?
N1 C1 H1A 107.4 . . ?
C2 C1 H1A 107.4 . . ?
N1 C1 H1B 107.4 . . ?
C2 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 117.2(3) . . ?
C3 C2 C1 122.8(3) . . ?
O1 C3 C2 116.7(3) . . ?
O1 C3 C4 122.1(3) . . ?
C2 C3 C4 121.2(3) . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C22 120.5(3) . . ?
C3 C4 C22 122.9(3) . . ?
C6 C5 C4 123.6(3) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 C32 121.0(3) . . ?
C5 C6 C32 121.2(3) . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
N1 C8 C9 117.2(3) . . ?
N1 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
N1 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C14 C9 C10 119.4(3) . . ?
C14 C9 C8 120.2(3) . . ?
C10 C9 C8 119.8(3) . . ?
O2 C10 C9 117.2(3) . . ?
O2 C10 C11 121.5(3) . . ?
C9 C10 C11 121.3(3) . . ?
C12 C11 C10 116.3(3) . . ?
C12 C11 C33 121.8(3) . . ?
C10 C11 C33 121.9(3) . . ?
C11 C12 C13 123.7(3) . . ?
C11 C12 H12A 118.1 . . ?
C13 C12 H12A 118.1 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C43 121.3(3) . . ?
C12 C13 C43 120.6(3) . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14A 119.5 . . ?
C9 C14 H14A 119.5 . . ?
N1 C15 C16 115.1(3) . . ?
N1 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 C17 119.7(3) . . ?
C21 C16 C15 119.9(3) . . ?
C17 C16 C15 120.4(3) . . ?
O3 C17 C16 116.7(3) . . ?
O3 C17 C18 122.2(3) . . ?
C16 C17 C18 121.1(3) . . ?
C19 C18 C17 115.9(3) . . ?
C19 C18 C44 121.0(3) . . ?
C17 C18 C44 123.1(3) . . ?
C18 C19 C20 124.5(3) . . ?
C18 C19 H19A 117.8 . . ?
C20 C19 H19A 117.8 . . ?
C21 C20 C19 117.7(3) . . ?
C21 C20 C54 122.0(3) . . ?
C19 C20 C54 120.2(3) . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?
C4 C22 C27 112.1(3) . . ?
C4 C22 C30 111.9(3) . . ?
C27 C22 C30 106.9(3) . . ?
C4 C22 C26 108.8(3) . . ?
C27 C22 C26 109.4(3) . . ?
C30 C22 C26 107.6(3) . . ?
C28 C23 C26 109.7(3) . . ?
C28 C23 C31 109.4(3) . . ?
C26 C23 C31 109.5(3) . . ?
C28 C23 H23A 109.4 . . ?
C26 C23 H23A 109.4 . . ?
C31 C23 H23A 109.4 . . ?
C29 C24 C28 109.7(3) . . ?
C29 C24 C30 110.2(3) . . ?
C28 C24 C30 109.2(3) . . ?
C29 C24 H24A 109.2 . . ?
C28 C24 H24A 109.2 . . ?
C30 C24 H24A 109.2 . . ?
C31 C25 C29 109.6(3) . . ?
C31 C25 C27 109.9(3) . . ?
C29 C25 C27 109.3(3) . . ?
C31 C25 H25A 109.4 . . ?
C29 C25 H25A 109.4 . . ?
C27 C25 H25A 109.4 . . ?
C23 C26 C22 110.3(3) . . ?
C23 C26 H26A 109.6 . . ?
C22 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C22 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C25 C27 C22 110.9(3) . . ?
C25 C27 H27A 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C24 C28 C23 109.2(3) . . ?
C24 C28 H28A 109.8 . . ?
C23 C28 H28A 109.8 . . ?
C24 C28 H28B 109.8 . . ?
C23 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C25 C29 C24 109.1(3) . . ?
C25 C29 H29A 109.9 . . ?
C24 C29 H29A 109.9 . . ?
C25 C29 H29B 109.9 . . ?
C24 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C24 C30 C22 111.0(3) . . ?
C24 C30 H30A 109.4 . . ?
C22 C30 H30A 109.4 . . ?
C24 C30 H30B 109.4 . . ?
C22 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C25 C31 C23 109.7(3) . . ?
C25 C31 H31A 109.7 . . ?
C23 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C23 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C33 C11 111.8(2) . . ?
C41 C33 C38 107.3(3) . . ?
C11 C33 C38 110.3(3) . . ?
C41 C33 C37 107.5(3) . . ?
C11 C33 C37 110.9(3) . . ?
C38 C33 C37 109.0(2) . . ?
C39 C34 C37 109.8(3) . . ?
C39 C34 C42 109.6(3) . . ?
C37 C34 C42 110.0(3) . . ?
C39 C34 H34A 109.1 . . ?
C37 C34 H34A 109.1 . . ?
C42 C34 H34A 109.1 . . ?
C41 C35 C40 109.6(3) . . ?
C41 C35 C39 109.7(3) . . ?
C40 C35 C39 109.6(3) . . ?
C41 C35 H35A 109.3 . . ?
C40 C35 H35A 109.3 . . ?
C39 C35 H35A 109.3 . . ?
C42 C36 C38 109.0(3) . . ?
C42 C36 C40 110.0(3) . . ?
C38 C36 C40 109.1(3) . . ?
C42 C36 H36A 109.6 . . ?
C38 C36 H36A 109.6 . . ?
C40 C36 H36A 109.6 . . ?
C34 C37 C33 110.2(3) . . ?
C34 C37 H37A 109.6 . . ?
C33 C37 H37A 109.6 . . ?
C34 C37 H37B 109.6 . . ?
C33 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C36 C38 C33 111.3(3) . . ?
C36 C38 H38A 109.4 . . ?
C33 C38 H38A 109.4 . . ?
C36 C38 H38B 109.4 . . ?
C33 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C35 108.9(3) . . ?
C34 C39 H39A 109.9 . . ?
C35 C39 H39A 109.9 . . ?
C34 C39 H39B 109.9 . . ?
C35 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C35 C40 C36 108.9(3) . . ?
C35 C40 H40A 109.9 . . ?
C36 C40 H40A 109.9 . . ?
C35 C40 H40B 109.9 . . ?
C36 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C35 C41 C33 111.5(3) . . ?
C35 C41 H41A 109.3 . . ?
C33 C41 H41A 109.3 . . ?
C35 C41 H41B 109.3 . . ?
C33 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C36 C42 C34 109.5(3) . . ?
C36 C42 H42A 109.8 . . ?
C34 C42 H42A 109.8 . . ?
C36 C42 H42B 109.8 . . ?
C34 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 C53 110.7(2) . . ?
C18 C44 C48 111.2(3) . . ?
C53 C44 C48 106.7(3) . . ?
C18 C44 C49 111.4(3) . . ?
C53 C44 C49 109.1(3) . . ?
C48 C44 C49 107.6(2) . . ?
C52 C45 C50 110.0(3) . . ?
C52 C45 C48 109.8(3) . . ?
C50 C45 C48 109.4(3) . . ?
C52 C45 H45A 109.2 . . ?
C50 C45 H45A 109.2 . . ?
C48 C45 H45A 109.2 . . ?
C51 C46 C52 109.6(3) . . ?
C51 C46 C49 109.9(3) . . ?
C52 C46 C49 109.3(3) . . ?
C51 C46 H46A 109.3 . . ?
C52 C46 H46A 109.3 . . ?
C49 C46 H46A 109.3 . . ?
C51 C47 C50 109.3(3) . . ?
C51 C47 C53 109.4(3) . . ?
C50 C47 C53 110.3(3) . . ?
C51 C47 H47A 109.3 . . ?
C50 C47 H47A 109.3 . . ?
C53 C47 H47A 109.3 . . ?
C45 C48 C44 111.6(3) . . ?
C45 C48 H48A 109.3 . . ?
C44 C48 H48A 109.3 . . ?
C45 C48 H48B 109.3 . . ?
C44 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C46 C49 C44 110.5(3) . . ?
C46 C49 H49A 109.6 . . ?
C44 C49 H49A 109.6 . . ?
C46 C49 H49B 109.6 . . ?
C44 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C45 C50 C47 108.6(3) . . ?
C45 C50 H50A 110.0 . . ?
C47 C50 H50A 110.0 . . ?
C45 C50 H50B 110.0 . . ?
C47 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C46 C51 C47 109.4(3) . . ?
C46 C51 H51A 109.8 . . ?
C47 C51 H51A 109.8 . . ?
C46 C51 H51B 109.8 . . ?
C47 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C45 C52 C46 109.2(3) . . ?
C45 C52 H52A 109.8 . . ?
C46 C52 H52A 109.8 . . ?
C45 C52 H52B 109.8 . . ?
C46 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C47 C53 C44 110.6(3) . . ?
C47 C53 H53A 109.5 . . ?
C44 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C44 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C20 C54 H54A 109.5 . . ?
C20 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N2 115.9(3) . . ?
C56 C55 H55A 108.3 . . ?
N2 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
N2 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C61 C56 C57 119.9(3) . . ?
C61 C56 C55 119.6(3) . . ?
C57 C56 C55 120.6(3) . . ?
O4 C57 C56 116.5(3) . . ?
O4 C57 C58 122.1(3) . . ?
C56 C57 C58 121.4(3) . . ?
C59 C58 C57 116.2(3) . . ?
C59 C58 C76 120.4(3) . . ?
C57 C58 C76 123.4(3) . . ?
C60 C59 C58 123.7(3) . . ?
C60 C59 H59A 118.2 . . ?
C58 C59 H59A 118.2 . . ?
C61 C60 C59 118.2(3) . . ?
C61 C60 C86 121.2(3) . . ?
C59 C60 C86 120.4(3) . . ?
C60 C61 C56 120.6(3) . . ?
C60 C61 H61A 119.7 . . ?
C56 C61 H61A 119.7 . . ?
N2 C62 C63 117.0(3) . . ?
N2 C62 H62A 108.0 . . ?
C63 C62 H62A 108.0 . . ?
N2 C62 H62B 108.0 . . ?
C63 C62 H62B 108.0 . . ?
H62A C62 H62B 107.3 . . ?
C68 C63 C64 119.3(3) . . ?
C68 C63 C62 120.5(3) . . ?
C64 C63 C62 119.7(3) . . ?
O5 C64 C63 117.6(3) . . ?
O5 C64 C65 120.9(3) . . ?
C63 C64 C65 121.5(3) . . ?
C66 C65 C64 116.0(3) . . ?
C66 C65 C87 122.0(3) . . ?
C64 C65 C87 122.0(3) . . ?
C67 C66 C65 123.7(3) . . ?
C67 C66 H66A 118.1 . . ?
C65 C66 H66A 118.1 . . ?
C68 C67 C66 118.3(3) . . ?
C68 C67 C97 121.2(3) . . ?
C66 C67 C97 120.5(3) . . ?
C63 C68 C67 121.0(3) . . ?
C63 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
N2 C69 C70 120.3(3) . . ?
N2 C69 H69A 107.3 . . ?
C70 C69 H69A 107.3 . . ?
N2 C69 H69B 107.3 . . ?
C70 C69 H69B 107.3 . . ?
H69A C69 H69B 106.9 . . ?
C75 C70 C71 119.8(3) . . ?
C75 C70 C69 117.2(3) . . ?
C71 C70 C69 122.3(3) . . ?
O6 C71 C70 117.4(3) . . ?
O6 C71 C72 121.7(3) . . ?
C70 C71 C72 120.9(3) . . ?
C73 C72 C71 116.0(3) . . ?
C73 C72 C98 120.2(3) . . ?
C71 C72 C98 123.7(3) . . ?
C74 C73 C72 123.6(4) . . ?
C74 C73 H73A 118.2 . . ?
C72 C73 H73A 118.2 . . ?
C75 C74 C73 118.2(4) . . ?
C75 C74 C108 121.0(4) . . ?
C73 C74 C108 120.8(4) . . ?
C74 C75 C70 121.3(4) . . ?
C74 C75 H75A 119.4 . . ?
C70 C75 H75A 119.4 . . ?
C58 C76 C84 111.8(3) . . ?
C58 C76 C80 111.7(3) . . ?
C84 C76 C80 107.3(3) . . ?
C58 C76 C81 109.9(3) . . ?
C84 C76 C81 108.9(3) . . ?
C80 C76 C81 107.0(3) . . ?
C82 C77 C85 109.3(3) . . ?
C82 C77 C80 110.1(3) . . ?
C85 C77 C80 109.7(3) . . ?
C82 C77 H77A 109.2 . . ?
C85 C77 H77A 109.2 . . ?
C80 C77 H77A 109.2 . . ?
C82 C78 C83 109.4(3) . . ?
C82 C78 C84 109.4(3) . . ?
C83 C78 C84 110.1(3) . . ?
C82 C78 H78A 109.3 . . ?
C83 C78 H78A 109.3 . . ?
C84 C78 H78A 109.3 . . ?
C85 C79 C81 110.5(3) . . ?
C85 C79 C83 109.3(3) . . ?
C81 C79 C83 109.4(3) . . ?
C85 C79 H79A 109.2 . . ?
C81 C79 H79A 109.2 . . ?
C83 C79 H79A 109.2 . . ?
C77 C80 C76 111.4(3) . . ?
C77 C80 H80A 109.3 . . ?
C76 C80 H80A 109.3 . . ?
C77 C80 H80B 109.3 . . ?
C76 C80 H80B 109.3 . . ?
H80A C80 H80B 108.0 . . ?
C79 C81 C76 110.6(3) . . ?
C79 C81 H81A 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C76 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C77 C82 C78 109.1(3) . . ?
C77 C82 H82A 109.9 . . ?
C78 C82 H82A 109.9 . . ?
C77 C82 H82B 109.9 . . ?
C78 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C78 C83 C79 108.9(3) . . ?
C78 C83 H83A 109.9 . . ?
C79 C83 H83A 109.9 . . ?
C78 C83 H83B 109.9 . . ?
C79 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C78 C84 C76 110.7(3) . . ?
C78 C84 H84A 109.5 . . ?
C76 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
C76 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C79 C85 C77 109.0(3) . . ?
C79 C85 H85A 109.9 . . ?
C77 C85 H85A 109.9 . . ?
C79 C85 H85B 109.9 . . ?
C77 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C60 C86 H86A 109.5 . . ?
C60 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C60 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C65 C87 C95 111.3(3) . . ?
C65 C87 C92 111.3(3) . . ?
C95 C87 C92 107.2(3) . . ?
C65 C87 C91 110.8(3) . . ?
C95 C87 C91 109.0(3) . . ?
C92 C87 C91 107.1(3) . . ?
C91 C88 C93 109.8(3) . . ?
C91 C88 C96 109.9(3) . . ?
C93 C88 C96 109.2(3) . . ?
C91 C88 H88A 109.3 . . ?
C93 C88 H88A 109.3 . . ?
C96 C88 H88A 109.3 . . ?
C95 C89 C93 108.9(3) . . ?
C95 C89 C94 109.6(3) . . ?
C93 C89 C94 109.7(3) . . ?
C95 C89 H89A 109.5 . . ?
C93 C89 H89A 109.5 . . ?
C94 C89 H89A 109.5 . . ?
C94 C90 C96 109.8(3) . . ?
C94 C90 C92 108.8(3) . . ?
C96 C90 C92 109.9(3) . . ?
C94 C90 H90A 109.4 . . ?
C96 C90 H90A 109.4 . . ?
C92 C90 H90A 109.4 . . ?
C88 C91 C87 110.7(3) . . ?
C88 C91 H91A 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C90 C92 C87 111.6(3) . . ?
C90 C92 H92A 109.3 . . ?
C87 C92 H92A 109.3 . . ?
C90 C92 H92B 109.3 . . ?
C87 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
C89 C93 C88 109.8(3) . . ?
C89 C93 H93A 109.7 . . ?
C88 C93 H93A 109.7 . . ?
C89 C93 H93B 109.7 . . ?
C88 C93 H93B 109.7 . . ?
H93A C93 H93B 108.2 . . ?
C90 C94 C89 109.2(3) . . ?
C90 C94 H94A 109.8 . . ?
C89 C94 H94A 109.8 . . ?
C90 C94 H94B 109.8 . . ?
C89 C94 H94B 109.8 . . ?
H94A C94 H94B 108.3 . . ?
C89 C95 C87 111.2(3) . . ?
C89 C95 H95A 109.4 . . ?
C87 C95 H95A 109.4 . . ?
C89 C95 H95B 109.4 . . ?
C87 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C90 C96 C88 109.0(3) . . ?
C90 C96 H96A 109.9 . . ?
C88 C96 H96A 109.9 . . ?
C90 C96 H96B 109.9 . . ?
C88 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
C67 C97 H97A 109.5 . . ?
C67 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C67 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C72 C98 C102 111.9(3) . . ?
C72 C98 C106 108.9(3) . . ?
C102 C98 C106 109.4(3) . . ?
C72 C98 C103 112.4(3) . . ?
C102 C98 C103 106.9(3) . . ?
C106 C98 C103 107.2(3) . . ?
C104 C99 C107 109.7(3) . . ?
C104 C99 C102 109.6(3) . . ?
C107 C99 C102 108.8(4) . . ?
C104 C99 H99A 109.6 . . ?
C107 C99 H99A 109.6 . . ?
C102 C99 H99A 109.6 . . ?
C105 C100 C104 109.5(3) . . ?
C105 C100 C106 109.7(3) . . ?
C104 C100 C106 109.4(3) . . ?
C105 C100 H10A 109.4 . . ?
C104 C100 H10A 109.4 . . ?
C106 C100 H10A 109.4 . . ?
C107 C101 C103 110.4(4) . . ?
C107 C101 C105 109.3(4) . . ?
C103 C101 C105 109.4(3) . . ?
C107 C101 H10B 109.2 . . ?
C103 C101 H10B 109.2 . . ?
C105 C101 H10B 109.2 . . ?
C98 C102 C99 110.9(3) . . ?
C98 C102 H10C 109.5 . . ?
C99 C102 H10C 109.5 . . ?
C98 C102 H10D 109.5 . . ?
C99 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
C101 C103 C98 111.2(3) . . ?
C101 C103 H10E 109.4 . . ?
C98 C103 H10E 109.4 . . ?
C101 C103 H10F 109.4 . . ?
C98 C103 H10F 109.4 . . ?
H10E C103 H10F 108.0 . . ?
C99 C104 C100 110.0(3) . . ?
C99 C104 H10G 109.7 . . ?
C100 C104 H10G 109.7 . . ?
C99 C104 H10H 109.7 . . ?
C100 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
C100 C105 C101 108.9(3) . . ?
C100 C105 H10I 109.9 . . ?
C101 C105 H10I 109.9 . . ?
C100 C105 H10J 109.9 . . ?
C101 C105 H10J 109.9 . . ?
H10I C105 H10J 108.3 . . ?
C100 C106 C98 110.8(3) . . ?
C100 C106 H10K 109.5 . . ?
C98 C106 H10K 109.5 . . ?
C100 C106 H10L 109.5 . . ?
C98 C106 H10L 109.5 . . ?
H10K C106 H10L 108.1 . . ?
C101 C107 C99 109.3(3) . . ?
C101 C107 H10M 109.8 . . ?
C99 C107 H10M 109.8 . . ?
C101 C107 H10N 109.8 . . ?
C99 C107 H10N 109.8 . . ?
H10M C107 H10N 108.3 . . ?
C74 C108 H10O 109.5 . . ?
C74 C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C74 C108 H10Q 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C206 C201 C202 120.5(5) . . ?
C206 C201 H20A 119.8 . . ?
C202 C201 H20A 119.8 . . ?
C203 C202 C201 120.1(5) . . ?
C203 C202 H20B 119.9 . . ?
C201 C202 H20B 119.9 . . ?
C202 C203 C204 119.7(6) . . ?
C202 C203 H20C 120.1 . . ?
C204 C203 H20C 120.1 . . ?
C205 C204 C203 119.8(5) . . ?
C205 C204 H20D 120.1 . . ?
C203 C204 H20D 120.1 . . ?
C206 C205 C204 120.0(5) . . ?
C206 C205 H20E 120.0 . . ?
C204 C205 H20E 120.0 . . ?
C201 C206 C205 119.8(6) . . ?
C201 C206 H20F 120.1 . . ?
C205 C206 H20F 120.1 . . ?
C306 C301 C302 119.2(7) . . ?
C306 C301 H30C 120.4 . . ?
C302 C301 H30C 120.4 . . ?
C303 C302 C301 119.7(7) . . ?
C303 C302 H30D 120.2 . . ?
C301 C302 H30D 120.2 . . ?
C304 C303 C302 120.8(6) . . ?
C304 C303 H30E 119.6 . . ?
C302 C303 H30E 119.6 . . ?
C303 C304 C305 120.6(7) . . ?
C303 C304 H30F 119.7 . . ?
C305 C304 H30F 119.7 . . ?
C304 C305 C306 120.7(7) . . ?
C304 C305 H30G 119.7 . . ?
C306 C305 H30G 119.7 . . ?
C305 C306 C301 118.9(6) . . ?
C305 C306 H30H 120.5 . . ?
C301 C306 H30H 120.5 . . ?
C403 C401 C402 130.7(14) 2_655 . ?
C403 C401 H401 114.6 2_655 . ?
C402 C401 H401 114.6 . . ?
C401 C402 C403 107.6(14) . . ?
C401 C402 H402 126.2 . . ?
C403 C402 H402 126.2 . . ?
C401 C403 C402 120.7(14) 2_655 . ?
C401 C403 H403 119.7 2_655 . ?
C402 C403 H403 119.7 . . ?
C502 C501 H50C 109.5 . . ?
C502 C501 H50D 109.5 . . ?
H50C C501 H50D 109.5 . . ?
C502 C501 H50E 109.5 . . ?
H50C C501 H50E 109.5 . . ?
H50D C501 H50E 109.5 . . ?
C501 C502 C503 111.6(5) . . ?
C501 C502 H50F 109.3 . . ?
C503 C502 H50F 109.3 . . ?
C501 C502 H50G 109.3 . . ?
C503 C502 H50G 109.3 . . ?
H50F C502 H50G 108.0 . . ?
C503 C503 C502 111.8(6) 2_656 . ?
C503 C503 H50H 109.3 2_656 . ?
C502 C503 H50H 109.3 . . ?
C503 C503 H50I 109.3 2_656 . ?
C502 C503 H50I 109.3 . . ?
H50H C503 H50I 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 U2 Se1 U1 76.08(6) . . . . ?
O6 U2 Se1 U1 -96.48(7) . . . . ?
O5 U2 Se1 U1 162.99(6) . . . . ?
N2 U2 Se1 U1 44.2(3) . . . . ?
Se2 U2 Se1 U1 -15.548(10) . . . . ?
O1 U1 Se1 U2 129.10(6) . . . . ?
O3 U1 Se1 U2 -75.30(6) . . . . ?
O2 U1 Se1 U2 -158.5(2) . . . . ?
N1 U1 Se1 U2 -154.37(6) . . . . ?
Se2 U1 Se1 U2 16.092(11) . . . . ?
O1 U1 Se2 U2 -95.67(7) . . . . ?
O3 U1 Se2 U2 75.76(6) . . . . ?
O2 U1 Se2 U2 162.99(6) . . . . ?
N1 U1 Se2 U2 40.2(3) . . . . ?
Se1 U1 Se2 U2 -15.528(10) . . . . ?
O4 U2 Se2 U1 -76.04(6) . . . . ?
O6 U2 Se2 U1 128.51(6) . . . . ?
O5 U2 Se2 U1 -158.0(3) . . . . ?
N2 U2 Se2 U1 -154.44(6) . . . . ?
Se1 U2 Se2 U1 16.070(11) . . . . ?
O3 U1 O1 C3 5.2(5) . . . . ?
O2 U1 O1 C3 -83.8(4) . . . . ?
N1 U1 O1 C3 -7.1(4) . . . . ?
Se2 U1 O1 C3 164.6(4) . . . . ?
Se1 U1 O1 C3 81.9(4) . . . . ?
O1 U1 O2 C10 17.0(2) . . . . ?
O3 U1 O2 C10 -137.8(2) . . . . ?
N1 U1 O2 C10 -58.3(2) . . . . ?
Se2 U1 O2 C10 131.7(2) . . . . ?
Se1 U1 O2 C10 -54.1(4) . . . . ?
O1 U1 O3 C17 -43.5(4) . . . . ?
O2 U1 O3 C17 46.8(3) . . . . ?
N1 U1 O3 C17 -31.3(3) . . . . ?
Se2 U1 O3 C17 155.5(3) . . . . ?
Se1 U1 O3 C17 -118.3(3) . . . . ?
O6 U2 O4 C57 -39.7(4) . . . . ?
O5 U2 O4 C57 49.7(3) . . . . ?
N2 U2 O4 C57 -29.1(3) . . . . ?
Se1 U2 O4 C57 156.8(3) . . . . ?
Se2 U2 O4 C57 -116.9(3) . . . . ?
O4 U2 O5 C64 -137.1(2) . . . . ?
O6 U2 O5 C64 17.8(2) . . . . ?
N2 U2 O5 C64 -58.1(2) . . . . ?
Se1 U2 O5 C64 131.7(2) . . . . ?
Se2 U2 O5 C64 -54.6(4) . . . . ?
O4 U2 O6 C71 4.3(5) . . . . ?
O5 U2 O6 C71 -83.6(4) . . . . ?
N2 U2 O6 C71 -6.4(4) . . . . ?
Se1 U2 O6 C71 166.5(4) . . . . ?
Se2 U2 O6 C71 83.4(4) . . . . ?
O1 U1 N1 C8 -89.3(2) . . . . ?
O3 U1 N1 C8 96.0(2) . . . . ?
O2 U1 N1 C8 6.82(19) . . . . ?
Se2 U1 N1 C8 132.3(3) . . . . ?
Se1 U1 N1 C8 -172.09(19) . . . . ?
O1 U1 N1 C1 35.81(19) . . . . ?
O3 U1 N1 C1 -138.9(2) . . . . ?
O2 U1 N1 C1 131.9(2) . . . . ?
Se2 U1 N1 C1 -102.6(3) . . . . ?
Se1 U1 N1 C1 -46.98(19) . . . . ?
O1 U1 N1 C15 149.4(2) . . . . ?
O3 U1 N1 C15 -25.32(18) . . . . ?
O2 U1 N1 C15 -114.47(19) . . . . ?
Se2 U1 N1 C15 11.0(4) . . . . ?
Se1 U1 N1 C15 66.62(18) . . . . ?
O4 U2 N2 C69 -139.8(2) . . . . ?
O6 U2 N2 C69 35.6(2) . . . . ?
O5 U2 N2 C69 131.5(2) . . . . ?
Se1 U2 N2 C69 -107.2(3) . . . . ?
Se2 U2 N2 C69 -47.6(2) . . . . ?
O4 U2 N2 C62 95.2(2) . . . . ?
O6 U2 N2 C62 -89.4(2) . . . . ?
O5 U2 N2 C62 6.5(2) . . . . ?
Se1 U2 N2 C62 127.8(3) . . . . ?
Se2 U2 N2 C62 -172.7(2) . . . . ?
O4 U2 N2 C55 -26.1(2) . . . . ?
O6 U2 N2 C55 149.3(2) . . . . ?
O5 U2 N2 C55 -114.8(2) . . . . ?
Se1 U2 N2 C55 6.4(5) . . . . ?
Se2 U2 N2 C55 66.02(19) . . . . ?
C8 N1 C1 C2 63.0(4) . . . . ?
C15 N1 C1 C2 -178.6(3) . . . . ?
U1 N1 C1 C2 -63.7(3) . . . . ?
N1 C1 C2 C7 -137.5(3) . . . . ?
N1 C1 C2 C3 51.0(5) . . . . ?
U1 O1 C3 C2 -6.3(6) . . . . ?
U1 O1 C3 C4 174.3(3) . . . . ?
C7 C2 C3 O1 179.5(3) . . . . ?
C1 C2 C3 O1 -9.2(5) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 170.3(3) . . . . ?
O1 C3 C4 C5 177.9(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
O1 C3 C4 C22 -4.6(5) . . . . ?
C2 C3 C4 C22 175.9(3) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C22 C4 C5 C6 -175.4(3) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C4 C5 C6 C32 -178.5(4) . . . . ?
C5 C6 C7 C2 -2.6(6) . . . . ?
C32 C6 C7 C2 175.8(4) . . . . ?
C3 C2 C7 C6 3.2(6) . . . . ?
C1 C2 C7 C6 -168.6(3) . . . . ?
C1 N1 C8 C9 -83.4(3) . . . . ?
C15 N1 C8 C9 161.1(3) . . . . ?
U1 N1 C8 C9 41.2(3) . . . . ?
N1 C8 C9 C14 123.7(3) . . . . ?
N1 C8 C9 C10 -65.3(4) . . . . ?
U1 O2 C10 C9 57.8(4) . . . . ?
U1 O2 C10 C11 -122.1(3) . . . . ?
C14 C9 C10 O2 -174.1(3) . . . . ?
C8 C9 C10 O2 14.8(5) . . . . ?
C14 C9 C10 C11 5.8(5) . . . . ?
C8 C9 C10 C11 -165.3(3) . . . . ?
O2 C10 C11 C12 174.9(3) . . . . ?
C9 C10 C11 C12 -4.9(5) . . . . ?
O2 C10 C11 C33 -6.0(5) . . . . ?
C9 C10 C11 C33 174.1(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C33 C11 C12 C13 -178.5(3) . . . . ?
C11 C12 C13 C14 3.1(5) . . . . ?
C11 C12 C13 C43 -178.8(4) . . . . ?
C12 C13 C14 C9 -2.3(5) . . . . ?
C43 C13 C14 C9 179.6(4) . . . . ?
C10 C9 C14 C13 -2.0(5) . . . . ?
C8 C9 C14 C13 169.0(3) . . . . ?
C8 N1 C15 C16 -55.5(3) . . . . ?
C1 N1 C15 C16 -174.7(3) . . . . ?
U1 N1 C15 C16 68.4(3) . . . . ?
N1 C15 C16 C21 117.5(3) . . . . ?
N1 C15 C16 C17 -63.4(4) . . . . ?
U1 O3 C17 C16 49.5(4) . . . . ?
U1 O3 C17 C18 -129.1(3) . . . . ?
C21 C16 C17 O3 179.7(3) . . . . ?
C15 C16 C17 O3 0.6(4) . . . . ?
C21 C16 C17 C18 -1.7(5) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
O3 C17 C18 C19 -180.0(3) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
O3 C17 C18 C44 1.5(5) . . . . ?
C16 C17 C18 C44 -177.0(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C44 C18 C19 C20 177.7(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C18 C19 C20 C54 -176.9(4) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C54 C20 C21 C16 176.8(4) . . . . ?
C17 C16 C21 C20 1.0(5) . . . . ?
C15 C16 C21 C20 -179.9(3) . . . . ?
C5 C4 C22 C27 -128.5(3) . . . . ?
C3 C4 C22 C27 54.2(4) . . . . ?
C5 C4 C22 C30 -8.3(4) . . . . ?
C3 C4 C22 C30 174.3(3) . . . . ?
C5 C4 C22 C26 110.4(3) . . . . ?
C3 C4 C22 C26 -67.0(4) . . . . ?
C28 C23 C26 C22 60.5(4) . . . . ?
C31 C23 C26 C22 -59.6(3) . . . . ?
C4 C22 C26 C23 180.0(3) . . . . ?
C27 C22 C26 C23 57.2(3) . . . . ?
C30 C22 C26 C23 -58.6(3) . . . . ?
C31 C25 C27 C22 58.5(4) . . . . ?
C29 C25 C27 C22 -61.7(4) . . . . ?
C4 C22 C27 C25 -177.4(3) . . . . ?
C30 C22 C27 C25 59.5(4) . . . . ?
C26 C22 C27 C25 -56.7(3) . . . . ?
C29 C24 C28 C23 -60.6(4) . . . . ?
C30 C24 C28 C23 60.3(4) . . . . ?
C26 C23 C28 C24 -60.5(4) . . . . ?
C31 C23 C28 C24 59.6(4) . . . . ?
C31 C25 C29 C24 -60.4(4) . . . . ?
C27 C25 C29 C24 60.1(4) . . . . ?
C28 C24 C29 C25 60.9(4) . . . . ?
C30 C24 C29 C25 -59.4(4) . . . . ?
C29 C24 C30 C22 59.8(4) . . . . ?
C28 C24 C30 C22 -60.8(4) . . . . ?
C4 C22 C30 C24 178.5(3) . . . . ?
C27 C22 C30 C24 -58.3(4) . . . . ?
C26 C22 C30 C24 59.1(4) . . . . ?
C29 C25 C31 C23 59.9(4) . . . . ?
C27 C25 C31 C23 -60.2(4) . . . . ?
C28 C23 C31 C25 -59.4(4) . . . . ?
C26 C23 C31 C25 60.8(3) . . . . ?
C12 C11 C33 C41 6.0(4) . . . . ?
C10 C11 C33 C41 -172.9(3) . . . . ?
C12 C11 C33 C38 -113.3(3) . . . . ?
C10 C11 C33 C38 67.7(4) . . . . ?
C12 C11 C33 C37 125.9(3) . . . . ?
C10 C11 C33 C37 -53.0(4) . . . . ?
C39 C34 C37 C33 61.3(4) . . . . ?
C42 C34 C37 C33 -59.4(3) . . . . ?
C41 C33 C37 C34 -59.0(3) . . . . ?
C11 C33 C37 C34 178.6(3) . . . . ?
C38 C33 C37 C34 57.0(3) . . . . ?
C42 C36 C38 C33 59.5(3) . . . . ?
C40 C36 C38 C33 -60.6(3) . . . . ?
C41 C33 C38 C36 58.5(3) . . . . ?
C11 C33 C38 C36 -179.5(2) . . . . ?
C37 C33 C38 C36 -57.5(3) . . . . ?
C37 C34 C39 C35 -60.3(4) . . . . ?
C42 C34 C39 C35 60.6(4) . . . . ?
C41 C35 C39 C34 59.1(4) . . . . ?
C40 C35 C39 C34 -61.2(4) . . . . ?
C41 C35 C40 C36 -60.0(3) . . . . ?
C39 C35 C40 C36 60.4(4) . . . . ?
C42 C36 C40 C35 -59.5(3) . . . . ?
C38 C36 C40 C35 60.0(3) . . . . ?
C40 C35 C41 C33 60.5(4) . . . . ?
C39 C35 C41 C33 -59.9(4) . . . . ?
C11 C33 C41 C35 -179.4(3) . . . . ?
C38 C33 C41 C35 -58.3(3) . . . . ?
C37 C33 C41 C35 58.7(4) . . . . ?
C38 C36 C42 C34 -60.3(4) . . . . ?
C40 C36 C42 C34 59.3(4) . . . . ?
C39 C34 C42 C36 -59.8(3) . . . . ?
C37 C34 C42 C36 61.0(4) . . . . ?
C19 C18 C44 C53 -115.2(3) . . . . ?
C17 C18 C44 C53 63.2(4) . . . . ?
C19 C18 C44 C48 3.2(4) . . . . ?
C17 C18 C44 C48 -178.4(3) . . . . ?
C19 C18 C44 C49 123.2(3) . . . . ?
C17 C18 C44 C49 -58.4(4) . . . . ?
C52 C45 C48 C44 -59.3(3) . . . . ?
C50 C45 C48 C44 61.5(4) . . . . ?
C18 C44 C48 C45 179.8(3) . . . . ?
C53 C44 C48 C45 -59.5(3) . . . . ?
C49 C44 C48 C45 57.6(3) . . . . ?
C51 C46 C49 C44 -59.1(3) . . . . ?
C52 C46 C49 C44 61.2(3) . . . . ?
C18 C44 C49 C46 179.6(2) . . . . ?
C53 C44 C49 C46 57.0(3) . . . . ?
C48 C44 C49 C46 -58.4(3) . . . . ?
C52 C45 C50 C47 61.0(4) . . . . ?
C48 C45 C50 C47 -59.6(4) . . . . ?
C51 C47 C50 C45 -60.6(4) . . . . ?
C53 C47 C50 C45 59.8(4) . . . . ?
C52 C46 C51 C47 -59.7(3) . . . . ?
C49 C46 C51 C47 60.5(3) . . . . ?
C50 C47 C51 C46 60.3(4) . . . . ?
C53 C47 C51 C46 -60.6(3) . . . . ?
C50 C45 C52 C46 -60.6(3) . . . . ?
C48 C45 C52 C46 59.7(3) . . . . ?
C51 C46 C52 C45 59.6(4) . . . . ?
C49 C46 C52 C45 -60.9(4) . . . . ?
C51 C47 C53 C44 59.7(4) . . . . ?
C50 C47 C53 C44 -60.6(4) . . . . ?
C18 C44 C53 C47 179.5(3) . . . . ?
C48 C44 C53 C47 58.5(3) . . . . ?
C49 C44 C53 C47 -57.5(3) . . . . ?
C69 N2 C55 C56 -175.3(3) . . . . ?
C62 N2 C55 C56 -55.9(4) . . . . ?
U2 N2 C55 C56 67.9(3) . . . . ?
N2 C55 C56 C61 120.3(3) . . . . ?
N2 C55 C56 C57 -61.1(4) . . . . ?
U2 O4 C57 C56 47.6(4) . . . . ?
U2 O4 C57 C58 -131.6(3) . . . . ?
C61 C56 C57 O4 179.1(3) . . . . ?
C55 C56 C57 O4 0.4(4) . . . . ?
C61 C56 C57 C58 -1.8(5) . . . . ?
C55 C56 C57 C58 179.6(3) . . . . ?
O4 C57 C58 C59 -179.1(3) . . . . ?
C56 C57 C58 C59 1.8(5) . . . . ?
O4 C57 C58 C76 2.8(5) . . . . ?
C56 C57 C58 C76 -176.4(3) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C76 C58 C59 C60 177.6(3) . . . . ?
C58 C59 C60 C61 -0.7(5) . . . . ?
C58 C59 C60 C86 -176.9(3) . . . . ?
C59 C60 C61 C56 0.7(5) . . . . ?
C86 C60 C61 C56 176.9(3) . . . . ?
C57 C56 C61 C60 0.5(5) . . . . ?
C55 C56 C61 C60 179.1(3) . . . . ?
C69 N2 C62 C63 -82.5(4) . . . . ?
C55 N2 C62 C63 162.1(3) . . . . ?
U2 N2 C62 C63 41.7(4) . . . . ?
N2 C62 C63 C68 123.1(4) . . . . ?
N2 C62 C63 C64 -65.2(4) . . . . ?
U2 O5 C64 C63 58.2(4) . . . . ?
U2 O5 C64 C65 -120.9(3) . . . . ?
C68 C63 C64 O5 -174.3(3) . . . . ?
C62 C63 C64 O5 13.9(5) . . . . ?
C68 C63 C64 C65 4.7(5) . . . . ?
C62 C63 C64 C65 -167.0(3) . . . . ?
O5 C64 C65 C66 174.4(3) . . . . ?
C63 C64 C65 C66 -4.6(5) . . . . ?
O5 C64 C65 C87 -7.2(5) . . . . ?
C63 C64 C65 C87 173.8(3) . . . . ?
C64 C65 C66 C67 0.7(5) . . . . ?
C87 C65 C66 C67 -177.6(3) . . . . ?
C65 C66 C67 C68 2.9(6) . . . . ?
C65 C66 C67 C97 -178.9(4) . . . . ?
C64 C63 C68 C67 -0.9(6) . . . . ?
C62 C63 C68 C67 170.9(4) . . . . ?
C66 C67 C68 C63 -2.8(6) . . . . ?
C97 C67 C68 C63 179.0(4) . . . . ?
C62 N2 C69 C70 62.1(4) . . . . ?
C55 N2 C69 C70 -179.7(3) . . . . ?
U2 N2 C69 C70 -64.1(3) . . . . ?
N2 C69 C70 C75 -138.0(4) . . . . ?
N2 C69 C70 C71 51.7(5) . . . . ?
U2 O6 C71 C70 -7.0(6) . . . . ?
U2 O6 C71 C72 173.4(3) . . . . ?
C75 C70 C71 O6 -179.1(3) . . . . ?
C69 C70 C71 O6 -9.0(5) . . . . ?
C75 C70 C71 C72 0.5(6) . . . . ?
C69 C70 C71 C72 170.6(3) . . . . ?
O6 C71 C72 C73 176.6(3) . . . . ?
C70 C71 C72 C73 -2.9(5) . . . . ?
O6 C71 C72 C98 -5.5(5) . . . . ?
C70 C71 C72 C98 174.9(3) . . . . ?
C71 C72 C73 C74 3.0(6) . . . . ?
C98 C72 C73 C74 -174.9(4) . . . . ?
C72 C73 C74 C75 -0.6(7) . . . . ?
C72 C73 C74 C108 -178.1(4) . . . . ?
C73 C74 C75 C70 -2.1(7) . . . . ?
C108 C74 C75 C70 175.4(4) . . . . ?
C71 C70 C75 C74 2.2(6) . . . . ?
C69 C70 C75 C74 -168.4(4) . . . . ?
C59 C58 C76 C84 124.8(3) . . . . ?
C57 C58 C76 C84 -57.1(4) . . . . ?
C59 C58 C76 C80 4.5(4) . . . . ?
C57 C58 C76 C80 -177.5(3) . . . . ?
C59 C58 C76 C81 -114.1(3) . . . . ?
C57 C58 C76 C81 63.9(4) . . . . ?
C82 C77 C80 C76 -59.6(4) . . . . ?
C85 C77 C80 C76 60.8(4) . . . . ?
C58 C76 C80 C77 -179.2(3) . . . . ?
C84 C76 C80 C77 57.9(4) . . . . ?
C81 C76 C80 C77 -58.9(4) . . . . ?
C85 C79 C81 C76 -60.2(4) . . . . ?
C83 C79 C81 C76 60.2(4) . . . . ?
C58 C76 C81 C79 179.5(3) . . . . ?
C84 C76 C81 C79 -57.7(4) . . . . ?
C80 C76 C81 C79 58.0(4) . . . . ?
C85 C77 C82 C78 -61.2(4) . . . . ?
C80 C77 C82 C78 59.4(4) . . . . ?
C83 C78 C82 C77 60.6(4) . . . . ?
C84 C78 C82 C77 -60.2(4) . . . . ?
C82 C78 C83 C79 -59.9(4) . . . . ?
C84 C78 C83 C79 60.5(4) . . . . ?
C85 C79 C83 C78 60.2(4) . . . . ?
C81 C79 C83 C78 -61.0(4) . . . . ?
C82 C78 C84 C76 61.1(4) . . . . ?
C83 C78 C84 C76 -59.2(3) . . . . ?
C58 C76 C84 C78 178.5(3) . . . . ?
C80 C76 C84 C78 -58.7(3) . . . . ?
C81 C76 C84 C78 56.9(3) . . . . ?
C81 C79 C85 C77 59.5(4) . . . . ?
C83 C79 C85 C77 -60.9(4) . . . . ?
C82 C77 C85 C79 61.6(4) . . . . ?
C80 C77 C85 C79 -59.3(4) . . . . ?
C66 C65 C87 C95 -115.0(4) . . . . ?
C64 C65 C87 C95 66.7(4) . . . . ?
C66 C65 C87 C92 4.5(4) . . . . ?
C64 C65 C87 C92 -173.8(3) . . . . ?
C66 C65 C87 C91 123.6(3) . . . . ?
C64 C65 C87 C91 -54.7(4) . . . . ?
C93 C88 C91 C87 -58.7(4) . . . . ?
C96 C88 C91 C87 61.4(4) . . . . ?
C65 C87 C91 C88 179.5(3) . . . . ?
C95 C87 C91 C88 56.6(3) . . . . ?
C92 C87 C91 C88 -59.0(3) . . . . ?
C94 C90 C92 C87 60.9(4) . . . . ?
C96 C90 C92 C87 -59.4(4) . . . . ?
C65 C87 C92 C90 179.5(3) . . . . ?
C95 C87 C92 C90 -58.6(4) . . . . ?
C91 C87 C92 C90 58.2(4) . . . . ?
C95 C89 C93 C88 -60.6(4) . . . . ?
C94 C89 C93 C88 59.3(4) . . . . ?
C91 C88 C93 C89 60.5(4) . . . . ?
C96 C88 C93 C89 -60.1(4) . . . . ?
C96 C90 C94 C89 60.1(4) . . . . ?
C92 C90 C94 C89 -60.2(4) . . . . ?
C95 C89 C94 C90 60.5(4) . . . . ?
C93 C89 C94 C90 -59.1(4) . . . . ?
C93 C89 C95 C87 59.8(4) . . . . ?
C94 C89 C95 C87 -60.3(4) . . . . ?
C65 C87 C95 C89 179.9(3) . . . . ?
C92 C87 C95 C89 58.0(3) . . . . ?
C91 C87 C95 C89 -57.5(3) . . . . ?
C94 C90 C96 C88 -61.1(4) . . . . ?
C92 C90 C96 C88 58.5(4) . . . . ?
C91 C88 C96 C90 -59.9(4) . . . . ?
C93 C88 C96 C90 60.6(4) . . . . ?
C73 C72 C98 C102 -126.1(4) . . . . ?
C71 C72 C98 C102 56.2(5) . . . . ?
C73 C72 C98 C106 112.9(4) . . . . ?
C71 C72 C98 C106 -64.8(4) . . . . ?
C73 C72 C98 C103 -5.7(5) . . . . ?
C71 C72 C98 C103 176.6(3) . . . . ?
C72 C98 C102 C99 -177.1(3) . . . . ?
C106 C98 C102 C99 -56.3(4) . . . . ?
C103 C98 C102 C99 59.4(4) . . . . ?
C104 C99 C102 C98 58.4(4) . . . . ?
C107 C99 C102 C98 -61.6(4) . . . . ?
C107 C101 C103 C98 59.7(4) . . . . ?
C105 C101 C103 C98 -60.6(4) . . . . ?
C72 C98 C103 C101 178.7(3) . . . . ?
C102 C98 C103 C101 -58.1(4) . . . . ?
C106 C98 C103 C101 59.0(4) . . . . ?
C107 C99 C104 C100 59.1(4) . . . . ?
C102 C99 C104 C100 -60.4(4) . . . . ?
C105 C100 C104 C99 -59.5(4) . . . . ?
C106 C100 C104 C99 60.8(4) . . . . ?
C104 C100 C105 C101 60.0(4) . . . . ?
C106 C100 C105 C101 -60.1(4) . . . . ?
C107 C101 C105 C100 -61.1(4) . . . . ?
C103 C101 C105 C100 59.9(4) . . . . ?
C105 C100 C106 C98 60.9(4) . . . . ?
C104 C100 C106 C98 -59.2(4) . . . . ?
C72 C98 C106 C100 179.4(3) . . . . ?
C102 C98 C106 C100 56.8(4) . . . . ?
C103 C98 C106 C100 -58.8(4) . . . . ?
C103 C101 C107 C99 -59.7(5) . . . . ?
C105 C101 C107 C99 60.7(4) . . . . ?
C104 C99 C107 C101 -59.8(4) . . . . ?
C102 C99 C107 C101 60.1(5) . . . . ?
C206 C201 C202 C203 -2.2(9) . . . . ?
C201 C202 C203 C204 1.1(10) . . . . ?
C202 C203 C204 C205 0.1(10) . . . . ?
C203 C204 C205 C206 -0.4(10) . . . . ?
C202 C201 C206 C205 1.9(9) . . . . ?
C204 C205 C206 C201 -0.6(9) . . . . ?
C306 C301 C302 C303 -0.3(11) . . . . ?
C301 C302 C303 C304 2.3(11) . . . . ?
C302 C303 C304 C305 -1.5(10) . . . . ?
C303 C304 C305 C306 -1.3(10) . . . . ?
C304 C305 C306 C301 3.3(10) . . . . ?
C302 C301 C306 C305 -2.5(11) . . . . ?
C403 C401 C402 C403 -12(2) 2_655 . . . ?
C401 C402 C403 C401 10(2) . . . 2_655 ?
C501 C502 C503 C503 178.6(6) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.120







# start Validation Reply Form
_vrf_PLAT910_sf1410              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         31 Why ? 
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH= 57deg. Please refer to the completeness statistics.
;
_database_code_depnum_ccdc_archive 'CCDC 1020775'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sf1401

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C108 H134 N2 O6 Te2 U2, 6.65(C6 H6), 0.35(C6 H14), 0.35(H2 O) 
;
_chemical_formula_sum            'C150 H179.50 N2 O6.35 Te2 U2'
_chemical_formula_weight         2843.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7730(6)
_cell_length_b                   16.9230(16)
_cell_length_c                   25.039(3)
_cell_angle_alpha                105.196(6)
_cell_angle_beta                 102.968(7)
_cell_angle_gamma                101.507(7)
_cell_volume                     6426.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    302
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2865
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 1.30 ° and 117 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            160728
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.10
_reflns_number_total             28322
_reflns_number_gt                22974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

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

 The dinuclear complex molecule was strongly disordered around one uranium
 centre. Two alternative orientations of the ligand around U2 were refined,
 including two alternative sites for U2, Te1 and Te2. The corresponding site
 occupancies turned out to be 50 % each. The compound crystallized with a
 total of 6.65 molecules of benzene, 0.35 molecules of n-hexane, and 0.35 of
 a putative water molecule. One half benzene molecule was situated on a
 crystallographic inversion centre (C401 - C403), another benzene was
 occupied by only 50 % (C901 - C906). One benzene molecule (C801 - C806)
 shares its site with a n-hexane molecule (C811 - C816) in a ratio of
 65 : 35 %.
 One remaining significant residual electron density maximum was attributed to
 a putative water molecule of 35 % occupancy as the compound was extremely
 sensitive to moisture and air. DFIX restraints were applied in the refinement
 of the Te - H and the O - H distances. SIMU and ISOR restraints were applied
 in the refinement of the disordered parts of the complex molecule as well as
 for the solvent molecules.

 Treatment of hydrogen atoms: The positions of the two hydrogen atoms attached
 to the Te atoms were derived from a difference fourier synthesis as well as
 tentative positions for the hydrogen atoms of the putative water molecule.
 These hydrogens were subsequently refined using a riding model. All other
 hydrogen atoms were placed in positions of optimized geometry. The isotropic
 displacement parameters of all hydrogen atoms were tied to those of their
 corresponding carrier atoms by a factor of 1.2 or 1.5.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+16.5222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28322
_refine_ls_number_parameters     1661
_refine_ls_number_restraints     419
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.109556(9) 0.258619(9) 0.713905(6) 0.02450(4) Uani 1 1 d . . .
U2A U 0.286654(19) 0.177281(19) 0.835702(13) 0.02137(8) Uani 0.50 1 d P A 1
Te1A Te 0.16465(8) 0.29348(9) 0.84844(6) 0.0286(3) Uani 0.50 1 d PD A 1
H1AA H 0.0898 0.2088 0.8627 0.034 Uiso 0.50 1 d PRD A 1
Te2A Te 0.19879(9) 0.10051(8) 0.70057(6) 0.0330(3) Uani 0.50 1 d PDU A 1
H2AA H 0.1192 0.0426 0.7192 0.040 Uiso 0.50 1 d PRD A 1
U2B U 0.311035(18) 0.17984(2) 0.831881(13) 0.02242(8) Uani 0.50 1 d P A 2
Te1B Te 0.16959(12) 0.29327(14) 0.85027(8) 0.0568(5) Uani 0.50 1 d PD A 2
H1BA H 0.0666 0.2100 0.8501 0.068 Uiso 0.50 1 d PRD A 2
Te2B Te 0.20263(15) 0.10409(15) 0.69932(9) 0.0680(6) Uani 0.50 1 d PDU A 2
H2BA H 0.1204 0.0260 0.7017 0.082 Uiso 0.50 1 d PRD A 2
O1 O -0.00124(16) 0.15541(17) 0.67320(11) 0.0292(6) Uani 1 1 d . A .
O2 O 0.04280(17) 0.34968(18) 0.69916(12) 0.0324(6) Uani 1 1 d . A .
O3 O 0.21978(16) 0.34467(17) 0.71466(11) 0.0273(6) Uani 1 1 d . A .
O4 O 0.39245(17) 0.27735(18) 0.82793(11) 0.0327(6) Uani 1 1 d . . .
O5A O 0.3674(3) 0.0956(3) 0.8481(2) 0.0270(12) Uani 0.50 1 d P A 1
O5B O 0.4090(4) 0.1167(3) 0.8348(2) 0.0285(12) Uani 0.50 1 d P A 2
O6 O 0.2320(3) 0.1109(2) 0.87858(14) 0.0719(14) Uani 1 1 d . . .
N1 N 0.08971(19) 0.2348(2) 0.60601(13) 0.0267(7) Uani 1 1 d . A .
N2 N 0.3884(3) 0.2525(2) 0.93835(14) 0.0414(10) Uani 1 1 d . . .
C1 C 0.0506(2) 0.1425(3) 0.57165(17) 0.0306(9) Uani 1 1 d . . .
H1A H 0.0887 0.1102 0.5863 0.037 Uiso 1 1 calc R A .
H1B H 0.0501 0.1356 0.5311 0.037 Uiso 1 1 calc R . .
C2 C -0.0378(2) 0.1009(2) 0.57103(17) 0.0275(8) Uani 1 1 d . A .
C3 C -0.0596(2) 0.1029(2) 0.62248(17) 0.0264(8) Uani 1 1 d . . .
C4 C -0.1389(2) 0.0536(2) 0.62104(18) 0.0280(8) Uani 1 1 d . A .
C5 C -0.1946(2) 0.0059(2) 0.56645(19) 0.0332(9) Uani 1 1 d . . .
H5A H -0.2484 -0.0279 0.5644 0.040 Uiso 1 1 calc R A .
C6 C -0.1763(2) 0.0048(3) 0.51492(19) 0.0355(10) Uani 1 1 d . A .
C7 C -0.0967(2) 0.0522(3) 0.51804(18) 0.0322(9) Uani 1 1 d . . .
H7A H -0.0823 0.0513 0.4833 0.039 Uiso 1 1 calc R A .
C8 C 0.0397(2) 0.2889(3) 0.58335(17) 0.0316(9) Uani 1 1 d . . .
H8A H 0.0233 0.2672 0.5405 0.038 Uiso 1 1 calc R A .
H8B H 0.0777 0.3474 0.5958 0.038 Uiso 1 1 calc R . .
C9 C -0.0398(3) 0.2942(3) 0.60124(18) 0.0326(9) Uani 1 1 d . A .
C10 C -0.0333(2) 0.3329(3) 0.65940(18) 0.0307(9) Uani 1 1 d . . .
C11 C -0.1032(3) 0.3547(3) 0.6761(2) 0.0352(10) Uani 1 1 d . A .
C12 C -0.1807(3) 0.3281(3) 0.6321(2) 0.0429(11) Uani 1 1 d . . .
H12A H -0.2292 0.3408 0.6420 0.051 Uiso 1 1 calc R A .
C13 C -0.1900(3) 0.2842(3) 0.5750(2) 0.0454(12) Uani 1 1 d . A .
C14 C -0.1186(3) 0.2697(3) 0.5598(2) 0.0381(10) Uani 1 1 d . . .
H14A H -0.1235 0.2425 0.5204 0.046 Uiso 1 1 calc R A .
C15 C 0.1770(2) 0.2553(3) 0.59741(17) 0.0317(9) Uani 1 1 d . . .
H15A H 0.2099 0.2205 0.6141 0.038 Uiso 1 1 calc R A .
H15B H 0.1700 0.2370 0.5553 0.038 Uiso 1 1 calc R . .
C16 C 0.2294(2) 0.3473(3) 0.62307(17) 0.0341(10) Uani 1 1 d . A .
C17 C 0.2502(2) 0.3896(3) 0.68223(17) 0.0290(9) Uani 1 1 d . . .
C18 C 0.3009(2) 0.4746(3) 0.70735(18) 0.0346(10) Uani 1 1 d . A .
C19 C 0.3338(3) 0.5099(3) 0.6699(2) 0.0537(14) Uani 1 1 d . . .
H19A H 0.3700 0.5665 0.6855 0.064 Uiso 1 1 calc R A .
C20 C 0.3175(4) 0.4681(4) 0.6114(2) 0.0634(17) Uani 1 1 d . A .
C21 C 0.2625(3) 0.3875(4) 0.5879(2) 0.0521(14) Uani 1 1 d . . .
H21A H 0.2470 0.3592 0.5474 0.062 Uiso 1 1 calc R A .
C22 C -0.1665(2) 0.0549(2) 0.67554(19) 0.0312(9) Uani 1 1 d . . .
C23 C -0.2101(4) 0.1475(3) 0.7548(2) 0.0542(14) Uani 1 1 d . . .
H23A H -0.2198 0.2045 0.7700 0.065 Uiso 1 1 calc R A .
C24 C -0.2779(3) -0.0090(3) 0.7176(3) 0.0532(14) Uani 1 1 d . . .
H24A H -0.3322 -0.0542 0.7081 0.064 Uiso 1 1 calc R A .
C25 C -0.1265(4) 0.0495(4) 0.7783(3) 0.0623(16) Uani 1 1 d . . .
H25A H -0.0810 0.0427 0.8088 0.075 Uiso 1 1 calc R A .
C26 C -0.1824(3) 0.1422(3) 0.7000(2) 0.0392(10) Uani 1 1 d . A .
H26A H -0.1297 0.1881 0.7090 0.047 Uiso 1 1 calc R . .
H26B H -0.2272 0.1506 0.6704 0.047 Uiso 1 1 calc R . .
C27 C -0.0987(3) 0.0404(3) 0.7222(2) 0.0469(12) Uani 1 1 d . A .
H27A H -0.0434 0.0826 0.7309 0.056 Uiso 1 1 calc R . .
H27B H -0.0914 -0.0172 0.7076 0.056 Uiso 1 1 calc R . .
C28 C -0.2923(4) 0.0781(3) 0.7401(3) 0.0565(15) Uani 1 1 d . A .
H28A H -0.3114 0.0820 0.7751 0.068 Uiso 1 1 calc R . .
H28B H -0.3372 0.0859 0.7104 0.068 Uiso 1 1 calc R . .
C29 C -0.2088(4) -0.0222(4) 0.7634(3) 0.0686(17) Uani 1 1 d . A .
H29A H -0.1987 -0.0783 0.7482 0.082 Uiso 1 1 calc R . .
H29B H -0.2271 -0.0205 0.7985 0.082 Uiso 1 1 calc R . .
C30 C -0.2506(3) -0.0140(3) 0.6625(2) 0.0436(11) Uani 1 1 d . A .
H30A H -0.2958 -0.0059 0.6331 0.052 Uiso 1 1 calc R . .
H30B H -0.2429 -0.0710 0.6466 0.052 Uiso 1 1 calc R . .
C31 C -0.1416(4) 0.1356(4) 0.7997(2) 0.0671(18) Uani 1 1 d . A .
H31A H -0.1586 0.1408 0.8356 0.081 Uiso 1 1 calc R . .
H31B H -0.0882 0.1808 0.8090 0.081 Uiso 1 1 calc R . .
C32 C -0.2414(3) -0.0460(3) 0.4574(2) 0.0521(14) Uani 1 1 d . . .
H32A H -0.2574 -0.1061 0.4548 0.078 Uiso 1 1 calc R A .
H32B H -0.2172 -0.0401 0.4260 0.078 Uiso 1 1 calc R . .
H32C H -0.2919 -0.0247 0.4541 0.078 Uiso 1 1 calc R . .
C33 C -0.0936(3) 0.4079(3) 0.7382(2) 0.0376(10) Uani 1 1 d . . .
C34 C -0.0572(4) 0.4160(3) 0.8442(2) 0.0554(14) Uani 1 1 d . . .
H34A H -0.0412 0.3841 0.8714 0.066 Uiso 1 1 calc R A .
C35 C -0.0124(3) 0.5470(3) 0.8181(3) 0.0527(14) Uani 1 1 d . . .
H35A H 0.0334 0.6011 0.8287 0.063 Uiso 1 1 calc R A .
C36 C -0.1656(3) 0.4852(3) 0.8061(3) 0.0613(16) Uani 1 1 d . . .
H36A H -0.2203 0.4988 0.8084 0.074 Uiso 1 1 calc R A .
C37 C -0.0694(3) 0.3613(3) 0.7819(2) 0.0425(11) Uani 1 1 d . A .
H37A H -0.1147 0.3078 0.7718 0.051 Uiso 1 1 calc R . .
H37B H -0.0160 0.3462 0.7793 0.051 Uiso 1 1 calc R . .
C38 C -0.1766(3) 0.4301(3) 0.7444(3) 0.0532(14) Uani 1 1 d . A .
H38A H -0.1940 0.4609 0.7171 0.064 Uiso 1 1 calc R . .
H38B H -0.2224 0.3769 0.7340 0.064 Uiso 1 1 calc R . .
C39 C 0.0128(3) 0.4981(3) 0.8596(2) 0.0572(15) Uani 1 1 d . A .
H39A H 0.0667 0.4846 0.8568 0.069 Uiso 1 1 calc R . .
H39B H 0.0216 0.5336 0.8999 0.069 Uiso 1 1 calc R . .
C40 C -0.0956(3) 0.5681(3) 0.8226(3) 0.0649(17) Uani 1 1 d . A .
H40A H -0.1114 0.6007 0.7963 0.078 Uiso 1 1 calc R . .
H40B H -0.0883 0.6035 0.8626 0.078 Uiso 1 1 calc R . .
C41 C -0.0239(3) 0.4933(3) 0.7562(2) 0.0430(11) Uani 1 1 d . A .
H41A H 0.0306 0.4816 0.7531 0.052 Uiso 1 1 calc R . .
H41B H -0.0400 0.5255 0.7296 0.052 Uiso 1 1 calc R . .
C42 C -0.1418(4) 0.4371(4) 0.8477(3) 0.0706(19) Uani 1 1 d . A .
H42A H -0.1874 0.3838 0.8376 0.085 Uiso 1 1 calc R . .
H42B H -0.1354 0.4722 0.8877 0.085 Uiso 1 1 calc R . .
C43 C -0.2757(3) 0.2555(4) 0.5294(3) 0.0685(17) Uani 1 1 d . . .
H43A H -0.2872 0.1955 0.5069 0.103 Uiso 1 1 calc R A .
H43B H -0.2752 0.2901 0.5036 0.103 Uiso 1 1 calc R . .
H43C H -0.3203 0.2624 0.5483 0.103 Uiso 1 1 calc R . .
C44 C 0.3170(3) 0.5256(3) 0.77064(18) 0.0335(9) Uani 1 1 d . . .
C45 C 0.3723(4) 0.5350(3) 0.8753(2) 0.0648(18) Uani 1 1 d . . .
H45A H 0.3983 0.5055 0.9015 0.078 Uiso 1 1 calc R A .
C46 C 0.3922(3) 0.6685(3) 0.8495(3) 0.0566(15) Uani 1 1 d . . .
H46A H 0.4317 0.7261 0.8584 0.068 Uiso 1 1 calc R A .
C47 C 0.2484(3) 0.5894(3) 0.8455(2) 0.0480(12) Uani 1 1 d . . .
H47A H 0.1928 0.5951 0.8521 0.058 Uiso 1 1 calc R A .
C48 C 0.3591(3) 0.4832(3) 0.8121(2) 0.0497(13) Uani 1 1 d . A .
H48A H 0.4148 0.4788 0.8064 0.060 Uiso 1 1 calc R . .
H48B H 0.3228 0.4249 0.8034 0.060 Uiso 1 1 calc R . .
C49 C 0.2333(3) 0.5369(3) 0.78214(19) 0.0383(10) Uani 1 1 d . A .
H49A H 0.1935 0.4803 0.7732 0.046 Uiso 1 1 calc R . .
H49B H 0.2070 0.5660 0.7564 0.046 Uiso 1 1 calc R . .
C50 C 0.4317(4) 0.6226(4) 0.8888(3) 0.077(2) Uani 1 1 d . A .
H50A H 0.4869 0.6169 0.8827 0.092 Uiso 1 1 calc R . .
H50B H 0.4423 0.6561 0.9298 0.092 Uiso 1 1 calc R . .
C51 C 0.3083(3) 0.6782(3) 0.8592(3) 0.0533(13) Uani 1 1 d . A .
H51A H 0.2825 0.7081 0.8338 0.064 Uiso 1 1 calc R . .
H51B H 0.3177 0.7123 0.8999 0.064 Uiso 1 1 calc R . .
C52 C 0.3759(3) 0.6163(3) 0.7860(2) 0.0506(13) Uani 1 1 d . A .
H52A H 0.4309 0.6122 0.7788 0.061 Uiso 1 1 calc R . .
H52B H 0.3494 0.6459 0.7606 0.061 Uiso 1 1 calc R . .
C53 C 0.2889(4) 0.5445(3) 0.8849(2) 0.0614(16) Uani 1 1 d . A .
H53A H 0.2984 0.5778 0.9258 0.074 Uiso 1 1 calc R . .
H53B H 0.2501 0.4876 0.8768 0.074 Uiso 1 1 calc R . .
C54 C 0.3576(5) 0.5125(5) 0.5746(3) 0.100(3) Uani 1 1 d U . .
H54A H 0.3860 0.4758 0.5531 0.150 Uiso 1 1 calc R A .
H54B H 0.3994 0.5662 0.5997 0.150 Uiso 1 1 calc R . .
H54C H 0.3133 0.5243 0.5473 0.150 Uiso 1 1 calc R . .
C55 C 0.4180(3) 0.3456(2) 0.94604(17) 0.0387(11) Uani 1 1 d . A .
H55A H 0.4409 0.3771 0.9880 0.046 Uiso 1 1 calc R . .
H55B H 0.3679 0.3645 0.9308 0.046 Uiso 1 1 calc R . .
C56 C 0.4849(3) 0.3708(2) 0.91738(17) 0.0334(9) Uani 1 1 d . . .
C57 C 0.4689(3) 0.3369(2) 0.85740(17) 0.0292(9) Uani 1 1 d . A .
C58 C 0.5295(3) 0.3620(3) 0.82991(17) 0.0305(9) Uani 1 1 d . . .
C59 C 0.6047(3) 0.4237(3) 0.86605(19) 0.0363(10) Uani 1 1 d . A .
H59A H 0.6466 0.4428 0.8488 0.044 Uiso 1 1 calc R . .
C60 C 0.6216(3) 0.4590(3) 0.92585(19) 0.0415(11) Uani 1 1 d . . .
C61 C 0.5612(3) 0.4312(3) 0.95081(18) 0.0395(11) Uani 1 1 d . A .
H61A H 0.5717 0.4537 0.9915 0.047 Uiso 1 1 calc R . .
C62 C 0.4610(4) 0.2170(3) 0.9550(2) 0.0624(18) Uani 1 1 d . A .
H62A H 0.5061 0.2632 0.9867 0.075 Uiso 0.50 1 calc PR B 1
H62B H 0.4414 0.1724 0.9716 0.075 Uiso 0.50 1 calc PR B 1
H62C H 0.4758 0.2309 0.9968 0.075 Uiso 0.50 1 d PR B 2
H62D H 0.5087 0.2496 0.9469 0.075 Uiso 0.50 1 d PR B 2
C63A C 0.4962(5) 0.1849(5) 0.9173(3) 0.0273(16) Uani 0.50 1 d P A 1
C64A C 0.4545(5) 0.1169(5) 0.8658(3) 0.0249(17) Uani 0.50 1 d P A 1
C65A C 0.4996(5) 0.0702(4) 0.8348(3) 0.0233(15) Uani 0.50 1 d P A 1
C66A C 0.5888(5) 0.1023(5) 0.8554(3) 0.0273(16) Uani 0.50 1 d P A 1
H66A H 0.6214 0.0724 0.8355 0.033 Uiso 0.50 1 calc PR A 1
C67A C 0.6334(6) 0.1759(6) 0.9035(4) 0.035(2) Uani 0.50 1 d P A 1
C68A C 0.5845(2) 0.2137(2) 0.93393(16) 0.0331(18) Uani 0.50 1 d P A 1
H68A H 0.6124 0.2615 0.9678 0.040 Uiso 0.50 1 calc PR A 1
C63B C 0.4588(2) 0.1223(2) 0.93099(16) 0.0303(17) Uani 0.50 1 d PR A 2
C64B C 0.4368(2) 0.0767(2) 0.87243(16) 0.0274(17) Uani 0.50 1 d PR A 2
C65B C 0.4372(2) -0.0082(2) 0.85501(16) 0.0323(18) Uani 0.50 1 d PR A 2
C66B C 0.4597(2) -0.0476(2) 0.89616(16) 0.043(2) Uani 0.50 1 d PR A 2
H66B H 0.4628 -0.1034 0.8844 0.051 Uiso 0.50 1 d PR A 2
C67B C 0.4768(7) -0.0032(6) 0.9557(4) 0.044(2) Uani 0.50 1 d PU A 2
C68B C 0.4816(5) 0.0831(6) 0.9709(4) 0.045(2) Uani 0.50 1 d P A 2
H68B H 0.5017 0.1162 1.0108 0.054 Uiso 0.50 1 calc PR A 2
C69 C 0.3322(4) 0.2460(3) 0.97649(18) 0.0515(14) Uani 1 1 d . A .
H69A H 0.2836 0.2680 0.9631 0.062 Uiso 1 1 calc R . .
H69B H 0.3647 0.2840 1.0162 0.062 Uiso 1 1 calc R . .
C70 C 0.2976(4) 0.1589(3) 0.97954(19) 0.0514(14) Uani 1 1 d . . .
C71 C 0.2442(4) 0.0927(3) 0.92954(19) 0.0528(14) Uani 1 1 d . A .
C72 C 0.2069(3) 0.0123(3) 0.9323(2) 0.0457(12) Uani 1 1 d . . .
C73 C 0.2285(4) 0.0024(3) 0.9870(2) 0.0554(14) Uani 1 1 d . A .
H73A H 0.2046 -0.0514 0.9903 0.067 Uiso 1 1 calc R . .
C74 C 0.2823(4) 0.0652(3) 1.0366(2) 0.0592(15) Uani 1 1 d . . .
C75 C 0.3154(4) 0.1440(3) 1.0323(2) 0.0518(13) Uani 1 1 d . A .
H75A H 0.3510 0.1889 1.0660 0.062 Uiso 1 1 calc R . .
C76 C 0.5204(2) 0.3220(3) 0.76578(17) 0.0304(9) Uani 1 1 d . A .
C77 C 0.4258(3) 0.2764(4) 0.66176(19) 0.0476(13) Uani 1 1 d . A .
H77A H 0.3695 0.2750 0.6369 0.057 Uiso 1 1 calc R . .
C78 C 0.5830(3) 0.3276(3) 0.68270(18) 0.0344(9) Uani 1 1 d . A .
H78A H 0.6301 0.3602 0.6720 0.041 Uiso 1 1 calc R . .
C79 C 0.5174(3) 0.1867(3) 0.69108(18) 0.0356(10) Uani 1 1 d . A .
H79A H 0.5216 0.1271 0.6852 0.043 Uiso 1 1 calc R . .
C80 C 0.4346(3) 0.3217(3) 0.72586(18) 0.0400(11) Uani 1 1 d . . .
H80A H 0.3868 0.2921 0.7368 0.048 Uiso 1 1 calc R A .
H80B H 0.4318 0.3810 0.7310 0.048 Uiso 1 1 calc R . .
C81 C 0.5256(3) 0.2293(2) 0.75470(17) 0.0312(9) Uani 1 1 d . . .
H81A H 0.5807 0.2289 0.7792 0.037 Uiso 1 1 calc R A .
H81B H 0.4795 0.1967 0.7656 0.037 Uiso 1 1 calc R . .
C82 C 0.4975(3) 0.3268(3) 0.6447(2) 0.0456(12) Uani 1 1 d . . .
H82A H 0.4922 0.2998 0.6034 0.055 Uiso 1 1 calc R A .
H82B H 0.4935 0.3858 0.6502 0.055 Uiso 1 1 calc R . .
C83 C 0.5888(3) 0.2365(3) 0.67344(19) 0.0363(10) Uani 1 1 d . . .
H83A H 0.6449 0.2369 0.6970 0.044 Uiso 1 1 calc R A .
H83B H 0.5832 0.2086 0.6322 0.044 Uiso 1 1 calc R . .
C84 C 0.5916(3) 0.3692(3) 0.74657(17) 0.0324(9) Uani 1 1 d . . .
H84A H 0.5899 0.4290 0.7532 0.039 Uiso 1 1 calc R A .
H84B H 0.6475 0.3696 0.7705 0.039 Uiso 1 1 calc R . .
C85 C 0.4323(3) 0.1850(3) 0.65333(19) 0.0474(13) Uani 1 1 d . . .
H85A H 0.3857 0.1525 0.6638 0.057 Uiso 1 1 calc R A .
H85B H 0.4267 0.1564 0.6122 0.057 Uiso 1 1 calc R . .
C86 C 0.7060(3) 0.5240(4) 0.9616(2) 0.0601(15) Uani 1 1 d . A .
H86A H 0.7137 0.5312 1.0027 0.090 Uiso 1 1 calc R . .
H86B H 0.7063 0.5786 0.9550 0.090 Uiso 1 1 calc R . .
H86C H 0.7525 0.5040 0.9501 0.090 Uiso 1 1 calc R . .
C87A C 0.4560(5) -0.0117(4) 0.7836(3) 0.0199(15) Uani 0.50 1 d P A 1
C88A C 0.3532(5) -0.1584(5) 0.7513(4) 0.0346(19) Uani 0.50 1 d P A 1
H88A H 0.3194 -0.2026 0.7635 0.042 Uiso 0.50 1 calc PR A 1
C89A C 0.4733(6) -0.1353(6) 0.7095(4) 0.034(2) Uani 0.50 1 d P A 1
H89A H 0.5163 -0.1609 0.6949 0.041 Uiso 0.50 1 calc PR A 1
C90A C 0.3532(6) -0.0746(6) 0.6828(3) 0.029(2) Uani 0.50 1 d P A 1
H90A H 0.3164 -0.0610 0.6510 0.035 Uiso 0.50 1 calc PR A 1
C91A C 0.4003(5) -0.0766(5) 0.8020(3) 0.0265(19) Uani 0.50 1 d PU A 1
H91A H 0.3584 -0.0513 0.8174 0.032 Uiso 0.50 1 calc PR A 1
H91B H 0.4364 -0.0905 0.8334 0.032 Uiso 0.50 1 calc PR A 1
C92A C 0.3992(5) 0.0077(5) 0.7332(3) 0.0272(16) Uani 0.50 1 d P A 1
H92A H 0.3569 0.0344 0.7469 0.033 Uiso 0.50 1 calc PR A 1
H92B H 0.4348 0.0482 0.7200 0.033 Uiso 0.50 1 calc PR A 1
C93A C 0.4164(8) -0.1959(7) 0.7159(4) 0.042(3) Uani 0.50 1 d PU A 1
H93A H 0.4464 -0.2285 0.7370 0.050 Uiso 0.50 1 calc PR A 1
H93B H 0.3815 -0.2357 0.6772 0.050 Uiso 0.50 1 calc PR A 1
C94A C 0.4174(6) -0.1142(6) 0.6601(4) 0.036(2) Uani 0.50 1 d P A 1
H94A H 0.4532 -0.0740 0.6469 0.043 Uiso 0.50 1 calc PR A 1
H94B H 0.3876 -0.1667 0.6269 0.043 Uiso 0.50 1 calc PR A 1
C95A C 0.5201(5) -0.0532(5) 0.7597(3) 0.0282(17) Uani 0.50 1 d P A 1
H95A H 0.5557 -0.0131 0.7463 0.034 Uiso 0.50 1 calc PR A 1
H95B H 0.5580 -0.0660 0.7909 0.034 Uiso 0.50 1 calc PR A 1
C96A C 0.2976(6) -0.1362(6) 0.7030(4) 0.034(2) Uani 0.50 1 d P A 1
H96A H 0.2660 -0.1887 0.6701 0.041 Uiso 0.50 1 calc PR A 1
H96B H 0.2556 -0.1098 0.7174 0.041 Uiso 0.50 1 calc PR A 1
C97A C 0.7256(6) 0.2086(7) 0.9193(5) 0.060(3) Uani 0.50 1 d P A 1
H97A H 0.7487 0.2317 0.9616 0.090 Uiso 0.50 1 calc PR A 1
H97B H 0.7401 0.2536 0.9025 0.090 Uiso 0.50 1 calc PR A 1
H97C H 0.7499 0.1623 0.9046 0.090 Uiso 0.50 1 calc PR A 1
C87B C 0.4254(5) -0.0567(5) 0.7901(4) 0.032(2) Uani 0.50 1 d P A 2
C88B C 0.4791(7) -0.0564(6) 0.7041(4) 0.047(2) Uani 0.50 1 d P A 2
H88B H 0.5223 -0.0237 0.6904 0.056 Uiso 0.50 1 calc PR A 2
C89B C 0.4266(7) -0.1969(7) 0.7314(4) 0.038(2) Uani 0.50 1 d PU A 2
H89B H 0.4346 -0.2541 0.7310 0.046 Uiso 0.50 1 calc PR A 2
C90B C 0.3234(7) -0.1122(8) 0.6882(5) 0.052(3) Uani 0.50 1 d P A 2
H90B H 0.2651 -0.1167 0.6646 0.063 Uiso 0.50 1 calc PR A 2
C91B C 0.4915(6) -0.0099(5) 0.7676(4) 0.033(2) Uani 0.50 1 d P A 2
H91C H 0.4863 0.0486 0.7721 0.040 Uiso 0.50 1 calc PR A 2
H91D H 0.5493 -0.0056 0.7908 0.040 Uiso 0.50 1 calc PR A 2
C92B C 0.3351(6) -0.0678(6) 0.7517(4) 0.045(2) Uani 0.50 1 d P A 2
H92C H 0.2926 -0.1015 0.7647 0.054 Uiso 0.50 1 calc PR A 2
H92D H 0.3248 -0.0112 0.7563 0.054 Uiso 0.50 1 calc PR A 2
C93B C 0.4911(8) -0.1448(6) 0.6971(5) 0.048(3) Uani 0.50 1 d P A 2
H93C H 0.5515 -0.1404 0.7147 0.057 Uiso 0.50 1 calc PR A 2
H93D H 0.4750 -0.1780 0.6555 0.057 Uiso 0.50 1 calc PR A 2
C94B C 0.3356(8) -0.2022(7) 0.6809(6) 0.078(4) Uani 0.50 1 d P A 2
H94C H 0.3396 -0.2274 0.6415 0.094 Uiso 0.50 1 calc PR A 2
H94D H 0.2859 -0.2393 0.6857 0.094 Uiso 0.50 1 calc PR A 2
C95B C 0.4350(7) -0.1488(6) 0.7810(5) 0.049(3) Uani 0.50 1 d P A 2
H95C H 0.4922 -0.1436 0.8056 0.059 Uiso 0.50 1 calc PR A 2
H95D H 0.3931 -0.1785 0.7965 0.059 Uiso 0.50 1 calc PR A 2
C96B C 0.3899(8) -0.0631(7) 0.6677(4) 0.055(3) Uani 0.50 1 d P A 2
H96C H 0.3828 -0.0054 0.6715 0.066 Uiso 0.50 1 calc PR A 2
H96D H 0.3823 -0.0927 0.6264 0.066 Uiso 0.50 1 calc PR A 2
C97B C 0.4962(9) -0.0480(9) 1.0004(6) 0.076(4) Uani 0.50 1 d PU A 2
H97D H 0.4731 -0.1097 0.9818 0.114 Uiso 0.50 1 calc PR A 2
H97E H 0.4700 -0.0290 1.0310 0.114 Uiso 0.50 1 calc PR A 2
H97F H 0.5579 -0.0341 1.0173 0.114 Uiso 0.50 1 calc PR A 2
C98 C 0.1452(3) -0.0610(3) 0.8797(2) 0.0401(10) Uani 1 1 d U A .
C99 C 0.1292(4) -0.1664(4) 0.7828(3) 0.0744(17) Uani 1 1 d U A .
H99A H 0.1604 -0.1857 0.7544 0.089 Uiso 1 1 calc R . .
C100 C 0.0442(3) -0.2110(3) 0.8446(2) 0.0527(12) Uani 1 1 d U A .
H10A H 0.0197 -0.2593 0.8573 0.063 Uiso 1 1 calc R . .
C101 C 0.0096(5) -0.1079(4) 0.7963(3) 0.0839(19) Uani 1 1 d U A .
H10B H -0.0379 -0.0884 0.7766 0.101 Uiso 1 1 calc R . .
C102 C 0.1913(4) -0.0931(4) 0.8373(3) 0.0673(17) Uani 1 1 d U . .
H10C H 0.2371 -0.1143 0.8563 0.081 Uiso 1 1 calc R A .
H10D H 0.2179 -0.0457 0.8252 0.081 Uiso 1 1 calc R . .
C103 C 0.0701(4) -0.0336(4) 0.8496(3) 0.0670(16) Uani 1 1 d U . .
H10E H 0.0918 0.0153 0.8372 0.080 Uiso 1 1 calc R A .
H10F H 0.0383 -0.0151 0.8773 0.080 Uiso 1 1 calc R . .
C104 C 0.0945(4) -0.2394(3) 0.8040(3) 0.0678(16) Uani 1 1 d U . .
H10G H 0.0576 -0.2890 0.7705 0.081 Uiso 1 1 calc R A .
H10H H 0.1422 -0.2571 0.8242 0.081 Uiso 1 1 calc R . .
C105 C -0.0258(4) -0.1801(4) 0.8157(3) 0.0695(16) Uani 1 1 d U . .
H10I H -0.0657 -0.2273 0.7819 0.083 Uiso 1 1 calc R A .
H10J H -0.0579 -0.1611 0.8431 0.083 Uiso 1 1 calc R . .
C106 C 0.1044(4) -0.1374(3) 0.8973(2) 0.0550(13) Uani 1 1 d U . .
H10K H 0.1499 -0.1577 0.9174 0.066 Uiso 1 1 calc R A .
H10L H 0.0723 -0.1181 0.9246 0.066 Uiso 1 1 calc R . .
C107 C 0.0595(5) -0.1338(5) 0.7562(3) 0.087(2) Uani 1 1 d U . .
H10M H 0.0842 -0.0844 0.7452 0.104 Uiso 1 1 calc R A .
H10N H 0.0213 -0.1787 0.7205 0.104 Uiso 1 1 calc R . .
C108 C 0.3050(5) 0.0475(4) 1.0937(3) 0.084(2) Uani 1 1 d . A .
H10O H 0.3430 0.0993 1.1239 0.126 Uiso 1 1 calc R . .
H10P H 0.3336 0.0021 1.0898 0.126 Uiso 1 1 calc R . .
H10Q H 0.2530 0.0297 1.1042 0.126 Uiso 1 1 calc R . .
C201 C -0.0586(4) 0.1442(4) 0.3997(3) 0.0649(16) Uani 1 1 d . . .
H20A H -0.1122 0.1048 0.3917 0.078 Uiso 1 1 calc R . .
C202 C -0.0540(4) 0.2280(4) 0.4080(3) 0.0655(16) Uani 1 1 d . . .
H20B H -0.1038 0.2471 0.4057 0.079 Uiso 1 1 calc R . .
C203 C 0.0241(5) 0.2845(4) 0.4198(3) 0.0678(17) Uani 1 1 d . . .
H20C H 0.0283 0.3432 0.4259 0.081 Uiso 1 1 calc R . .
C204 C 0.0964(4) 0.2565(4) 0.4227(3) 0.0678(17) Uani 1 1 d . . .
H20D H 0.1502 0.2954 0.4305 0.081 Uiso 1 1 calc R . .
C205 C 0.0894(4) 0.1713(4) 0.4143(3) 0.0660(16) Uani 1 1 d . . .
H20E H 0.1386 0.1511 0.4165 0.079 Uiso 1 1 calc R . .
C206 C 0.0116(4) 0.1160(4) 0.4026(3) 0.0673(17) Uani 1 1 d . . .
H20F H 0.0068 0.0572 0.3964 0.081 Uiso 1 1 calc R . .
C301 C 0.4845(2) 0.2193(3) 0.4625(2) 0.0777(17) Uani 1 1 d GU . .
H30C H 0.5272 0.1901 0.4664 0.093 Uiso 1 1 calc R . .
C302 C 0.4109(3) 0.1931(2) 0.4773(2) 0.0669(16) Uani 1 1 d GU . .
H30D H 0.4034 0.1461 0.4914 0.080 Uiso 1 1 calc R . .
C303 C 0.3484(2) 0.2358(3) 0.4716(2) 0.095(2) Uani 1 1 d GU . .
H30E H 0.2981 0.2180 0.4817 0.114 Uiso 1 1 calc R . .
C304 C 0.3594(3) 0.3047(3) 0.4510(3) 0.115(3) Uani 1 1 d GU . .
H30F H 0.3167 0.3339 0.4470 0.137 Uiso 1 1 calc R . .
C305 C 0.4330(4) 0.3309(3) 0.4361(3) 0.121(3) Uani 1 1 d GU . .
H30G H 0.4405 0.3780 0.4220 0.146 Uiso 1 1 calc R . .
C306 C 0.4955(3) 0.2882(3) 0.4418(3) 0.111(2) Uani 1 1 d GU . .
H30H H 0.5458 0.3061 0.4317 0.133 Uiso 1 1 calc R . .
C401 C 0.5829(4) 0.0421(4) 0.5303(3) 0.0654(16) Uani 1 1 d . . .
H401 H 0.6407 0.0714 0.5511 0.078 Uiso 1 1 calc R . .
C402 C 0.5552(4) 0.0251(4) 0.4717(3) 0.0688(18) Uani 1 1 d . . .
H402 H 0.5940 0.0427 0.4519 0.083 Uiso 1 1 calc R . .
C403 C 0.4724(4) -0.0171(4) 0.4415(2) 0.0657(17) Uani 1 1 d . . .
H403 H 0.4536 -0.0289 0.4008 0.079 Uiso 1 1 calc R . .
C501 C 0.8263(4) 0.3993(5) 0.4011(3) 0.144(3) Uani 1 1 d GU . .
H50C H 0.7760 0.3670 0.4051 0.173 Uiso 1 1 calc R . .
C502 C 0.8460(4) 0.3771(4) 0.3491(3) 0.132(3) Uani 1 1 d GU . .
H50D H 0.8091 0.3296 0.3175 0.158 Uiso 1 1 calc R . .
C503 C 0.9197(5) 0.4242(4) 0.3434(2) 0.120(3) Uani 1 1 d GU . .
H50E H 0.9332 0.4090 0.3078 0.144 Uiso 1 1 calc R . .
C504 C 0.9737(4) 0.4936(4) 0.3896(3) 0.128(3) Uani 1 1 d GU . .
H50F H 1.0241 0.5258 0.3857 0.154 Uiso 1 1 calc R . .
C505 C 0.9540(5) 0.5158(4) 0.4416(3) 0.156(3) Uani 1 1 d GU . .
H50G H 0.9909 0.5632 0.4732 0.187 Uiso 1 1 calc R . .
C506 C 0.8803(6) 0.4687(5) 0.4474(3) 0.171(4) Uani 1 1 d GU . .
H50H H 0.8669 0.4838 0.4829 0.205 Uiso 1 1 calc R . .
C601 C 0.3381(4) 0.2469(4) 0.2318(3) 0.114(2) Uani 1 1 d GU . .
H60A H 0.3505 0.2126 0.2555 0.137 Uiso 1 1 calc R . .
C602 C 0.2574(3) 0.2265(3) 0.1934(3) 0.098(2) Uani 1 1 d GU . .
H60B H 0.2146 0.1783 0.1908 0.117 Uiso 1 1 calc R . .
C603 C 0.2393(3) 0.2767(4) 0.1589(2) 0.106(2) Uani 1 1 d GU . .
H60C H 0.1842 0.2627 0.1326 0.128 Uiso 1 1 calc R . .
C604 C 0.3019(4) 0.3472(3) 0.1627(3) 0.109(2) Uani 1 1 d GU . .
H60D H 0.2896 0.3815 0.1391 0.131 Uiso 1 1 calc R . .
C605 C 0.3827(3) 0.3676(3) 0.2011(3) 0.117(3) Uani 1 1 d GU . .
H60E H 0.4255 0.4158 0.2038 0.141 Uiso 1 1 calc R . .
C606 C 0.4007(3) 0.3174(4) 0.2357(3) 0.137(3) Uani 1 1 d GU . .
H60F H 0.4559 0.3314 0.2619 0.164 Uiso 1 1 calc R . .
C701 C 0.1973(5) 0.4620(5) 0.3980(3) 0.129(3) Uani 1 1 d GU . .
H70A H 0.1513 0.4619 0.4143 0.155 Uiso 1 1 calc R . .
C702 C 0.1870(4) 0.4011(4) 0.3456(3) 0.126(3) Uani 1 1 d GU . .
H70B H 0.1339 0.3594 0.3261 0.151 Uiso 1 1 calc R . .
C703 C 0.2542(5) 0.4013(4) 0.3217(2) 0.130(3) Uani 1 1 d GU . .
H70C H 0.2472 0.3597 0.2859 0.156 Uiso 1 1 calc R . .
C704 C 0.3319(4) 0.4623(5) 0.3503(3) 0.133(3) Uani 1 1 d GU . .
H70D H 0.3779 0.4624 0.3340 0.160 Uiso 1 1 calc R . .
C705 C 0.3422(4) 0.5232(4) 0.4027(3) 0.139(3) Uani 1 1 d GU . .
H70E H 0.3953 0.5649 0.4223 0.167 Uiso 1 1 calc R . .
C706 C 0.2750(6) 0.5231(4) 0.4266(2) 0.137(3) Uani 1 1 d GU . .
H70F H 0.2821 0.5647 0.4624 0.164 Uiso 1 1 calc R . .
C801 C -0.0043(7) 0.1252(6) 0.9732(4) 0.123(4) Uani 0.65 1 d PGU C 1
H80C H -0.0285 0.0656 0.9630 0.148 Uiso 0.65 1 calc PR C 1
C802 C -0.0566(4) 0.1780(8) 0.9654(4) 0.112(4) Uani 0.65 1 d PGU C 1
H80D H -0.1165 0.1545 0.9499 0.135 Uiso 0.65 1 calc PR C 1
C803 C -0.0212(6) 0.2652(7) 0.9803(5) 0.127(4) Uani 0.65 1 d PGU C 1
H80E H -0.0570 0.3013 0.9750 0.152 Uiso 0.65 1 calc PR C 1
C804 C 0.0664(7) 0.2996(6) 1.0029(5) 0.143(5) Uani 0.65 1 d PGU C 1
H80F H 0.0905 0.3593 1.0131 0.171 Uiso 0.65 1 calc PR C 1
C805 C 0.1187(4) 0.2469(8) 1.0107(4) 0.135(4) Uani 0.65 1 d PGU C 1
H80G H 0.1786 0.2704 1.0261 0.162 Uiso 0.65 1 calc PR C 1
C806 C 0.0833(6) 0.1596(7) 0.9958(4) 0.122(4) Uani 0.65 1 d PGU C 1
H80H H 0.1191 0.1236 1.0011 0.146 Uiso 0.65 1 calc PR C 1
C811 C -0.0738(12) 0.0458(16) 0.9388(9) 0.094(6) Uani 0.35 1 d PU D 2
H81C H -0.1009 0.0121 0.8980 0.141 Uiso 0.35 1 calc PR D 2
H81D H -0.1010 0.0913 0.9495 0.141 Uiso 0.35 1 calc PR D 2
H81E H -0.0801 0.0090 0.9628 0.141 Uiso 0.35 1 calc PR D 2
C812 C 0.0111(10) 0.0808(11) 0.9473(7) 0.057(3) Uani 0.35 1 d PU D 2
H81F H 0.0170 0.1168 0.9222 0.068 Uiso 0.35 1 calc PR D 2
H81G H 0.0379 0.0346 0.9357 0.068 Uiso 0.35 1 calc PR D 2
C813 C 0.0534(13) 0.1294(13) 1.0040(8) 0.075(4) Uani 0.35 1 d PU D 2
H81H H 0.1142 0.1305 1.0120 0.090 Uiso 0.35 1 calc PR D 2
H81I H 0.0297 0.1027 1.0298 0.090 Uiso 0.35 1 calc PR D 2
C814 C 0.0459(14) 0.2254(13) 1.0182(8) 0.078(4) Uani 0.35 1 d PU D 2
H81J H -0.0140 0.2263 1.0142 0.093 Uiso 0.35 1 calc PR D 2
H81K H 0.0809 0.2600 1.0581 0.093 Uiso 0.35 1 calc PR D 2
C815 C 0.0763(12) 0.2577(12) 0.9771(7) 0.064(4) Uani 0.35 1 d PU D 2
H81L H 0.0470 0.2172 0.9376 0.076 Uiso 0.35 1 calc PR D 2
H81M H 0.1380 0.2630 0.9848 0.076 Uiso 0.35 1 calc PR D 2
C816 C 0.0616(16) 0.3416(16) 0.9799(9) 0.102(7) Uani 0.35 1 d PU D 2
H81N H 0.0821 0.3616 0.9508 0.154 Uiso 0.35 1 calc PR D 2
H81O H 0.0923 0.3823 1.0185 0.154 Uiso 0.35 1 calc PR D 2
H81P H 0.0005 0.3365 0.9724 0.154 Uiso 0.35 1 calc PR D 2
C901 C 0.7242(8) 0.2828(7) 0.9134(5) 0.100(4) Uani 0.50 1 d PGU E 2
H901 H 0.7256 0.3118 0.8857 0.120 Uiso 0.50 1 calc PR E 2
C902 C 0.6673(6) 0.2030(7) 0.8980(4) 0.091(4) Uani 0.50 1 d PGU E 2
H902 H 0.6297 0.1774 0.8598 0.109 Uiso 0.50 1 calc PR E 2
C903 C 0.6652(6) 0.1606(5) 0.9386(5) 0.090(3) Uani 0.50 1 d PGU E 2
H903 H 0.6263 0.1061 0.9280 0.108 Uiso 0.50 1 calc PR E 2
C904 C 0.7201(7) 0.1981(7) 0.9945(4) 0.083(3) Uani 0.50 1 d PGU E 2
H904 H 0.7187 0.1691 1.0221 0.099 Uiso 0.50 1 calc PR E 2
C905 C 0.7770(6) 0.2779(7) 1.0098(4) 0.097(4) Uani 0.50 1 d PGU E 2
H905 H 0.8146 0.3035 1.0480 0.116 Uiso 0.50 1 calc PR E 2
C906 C 0.7791(6) 0.3203(5) 0.9693(5) 0.111(4) Uani 0.50 1 d PGU E 2
H906 H 0.8180 0.3748 0.9798 0.134 Uiso 0.50 1 calc PR E 2
O100 O 0.0814(5) 0.1559(4) 0.8925(3) 0.0253(16) Uani 0.35 1 d P F 2
H10X H 0.0696 0.1191 0.8592 0.038 Uiso 0.35 1 d PRD F 2
H10Y H 0.1190 0.1880 0.9222 0.038 Uiso 0.35 1 d PRD F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 2.106(3) . ?
U1 O1 2.113(3) . ?
U1 O2 2.137(3) . ?
U1 N1 2.558(3) . ?
U1 Te1A 3.1453(15) . ?
U1 Te1B 3.1918(19) . ?
U1 Te2B 3.285(2) . ?
U1 Te2A 3.2961(14) . ?
U2A O6 1.979(4) . ?
U2A O5A 2.151(5) . ?
U2A O4 2.277(3) . ?
U2A N2 2.567(3) . ?
U2A Te1A 3.1187(13) . ?
U2A Te2A 3.1626(15) . ?
Te1A H1AA 1.8736 . ?
Te1A H1BA 1.9584 . ?
Te2A H2AA 1.7187 . ?
Te2A H2BA 1.6407 . ?
U2B O4 1.961(3) . ?
U2B O5B 2.129(5) . ?
U2B O6 2.297(4) . ?
U2B N2 2.529(3) . ?
U2B Te2B 3.178(2) . ?
U2B Te1B 3.372(2) . ?
Te1B H1AA 1.8947 . ?
Te1B H1BA 1.9977 . ?
Te2B H2AA 1.8133 . ?
Te2B H2BA 1.7325 . ?
O1 C3 1.365(4) . ?
O2 C10 1.356(5) . ?
O3 C17 1.361(5) . ?
O4 C57 1.369(5) . ?
O5A C64A 1.369(10) . ?
O5B C64B 1.352(6) . ?
O6 C71 1.371(5) . ?
N1 C8 1.493(5) . ?
N1 C1 1.498(5) . ?
N1 C15 1.513(5) . ?
N2 C62 1.488(7) . ?
N2 C69 1.492(6) . ?
N2 C55 1.501(5) . ?
C1 C2 1.503(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.389(5) . ?
C2 C3 1.410(5) . ?
C3 C4 1.409(5) . ?
C4 C5 1.393(6) . ?
C4 C22 1.533(6) . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.386(6) . ?
C6 C32 1.508(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.391(6) . ?
C9 C10 1.401(6) . ?
C10 C11 1.414(6) . ?
C11 C12 1.404(6) . ?
C11 C33 1.531(6) . ?
C12 C13 1.385(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(6) . ?
C13 C43 1.517(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.512(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.390(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.410(6) . ?
C18 C19 1.392(6) . ?
C18 C44 1.526(6) . ?
C19 C20 1.386(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.375(7) . ?
C20 C54 1.518(7) . ?
C21 H21A 0.9500 . ?
C22 C27 1.543(6) . ?
C22 C26 1.544(6) . ?
C22 C30 1.547(5) . ?
C23 C31 1.503(9) . ?
C23 C28 1.522(7) . ?
C23 C26 1.531(6) . ?
C23 H23A 1.0000 . ?
C24 C28 1.521(7) . ?
C24 C29 1.533(8) . ?
C24 C30 1.534(7) . ?
C24 H24A 1.0000 . ?
C25 C31 1.507(9) . ?
C25 C29 1.543(8) . ?
C25 C27 1.556(7) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C37 1.539(7) . ?
C33 C38 1.543(6) . ?
C33 C41 1.550(6) . ?
C34 C39 1.524(7) . ?
C34 C37 1.535(7) . ?
C34 C42 1.545(8) . ?
C34 H34A 1.0000 . ?
C35 C41 1.524(7) . ?
C35 C40 1.527(7) . ?
C35 C39 1.528(8) . ?
C35 H35A 1.0000 . ?
C36 C42 1.516(9) . ?
C36 C40 1.529(7) . ?
C36 C38 1.529(8) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.532(6) . ?
C44 C48 1.535(6) . ?
C44 C52 1.548(6) . ?
C45 C53 1.503(9) . ?
C45 C50 1.516(9) . ?
C45 C48 1.536(7) . ?
C45 H45A 1.0000 . ?
C46 C51 1.513(7) . ?
C46 C50 1.525(9) . ?
C46 C52 1.536(7) . ?
C46 H46A 1.0000 . ?
C47 C53 1.520(7) . ?
C47 C51 1.534(7) . ?
C47 C49 1.538(7) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.511(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.391(6) . ?
C56 C57 1.401(5) . ?
C57 C58 1.408(6) . ?
C58 C59 1.402(6) . ?
C58 C76 1.529(6) . ?
C59 C60 1.397(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.373(7) . ?
C60 C86 1.520(6) . ?
C61 H61A 0.9500 . ?
C62 C63A 1.283(10) . ?
C62 C63B 1.548(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9702 . ?
C62 H62D 0.9699 . ?
C63A C68A 1.390(9) . ?
C63A C64A 1.405(10) . ?
C63A H62D 1.0969 . ?
C64A C65A 1.407(10) . ?
C65A C66A 1.409(11) . ?
C65A C87A 1.531(10) . ?
C66A C67A 1.413(11) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.377(9) . ?
C67A C97A 1.456(13) . ?
C68A H68A 0.9500 . ?
C63B C68B 1.365(11) . ?
C63B C64B 1.3899 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C65B C87B 1.563(9) . ?
C66B C67B 1.415(11) . ?
C66B H66B 0.9301 . ?
C67B C68B 1.390(13) . ?
C67B C97B 1.521(14) . ?
C68B H68B 0.9500 . ?
C69 C70 1.502(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C75 1.388(6) . ?
C70 C71 1.409(7) . ?
C71 C72 1.405(6) . ?
C72 C73 1.401(6) . ?
C72 C98 1.537(7) . ?
C73 C74 1.381(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.382(7) . ?
C74 C108 1.516(7) . ?
C75 H75A 0.9500 . ?
C76 C84 1.541(6) . ?
C76 C81 1.545(6) . ?
C76 C80 1.555(5) . ?
C77 C85 1.534(8) . ?
C77 C82 1.539(7) . ?
C77 C80 1.546(6) . ?
C77 H77A 1.0000 . ?
C78 C83 1.523(6) . ?
C78 C82 1.528(6) . ?
C78 C84 1.529(6) . ?
C78 H78A 1.0000 . ?
C79 C85 1.515(7) . ?
C79 C81 1.528(5) . ?
C79 C83 1.539(6) . ?
C79 H79A 1.0000 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87A C91A 1.530(10) . ?
C87A C95A 1.542(10) . ?
C87A C92A 1.554(10) . ?
C88A C91A 1.532(11) . ?
C88A C96A 1.533(13) . ?
C88A C93A 1.646(15) . ?
C88A H88A 1.0000 . ?
C89A C93A 1.323(15) . ?
C89A C95A 1.528(12) . ?
C89A C94A 1.544(13) . ?
C89A H89A 1.0000 . ?
C90A C94A 1.513(12) . ?
C90A C96A 1.521(11) . ?
C90A C92A 1.530(11) . ?
C90A H90A 1.0000 . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C87B C91B 1.530(11) . ?
C87B C92B 1.546(13) . ?
C87B C95B 1.561(12) . ?
C88B C93B 1.519(13) . ?
C88B C91B 1.525(13) . ?
C88B C96B 1.532(16) . ?
C88B H88B 1.0000 . ?
C89B C95B 1.252(14) . ?
C89B C94B 1.720(18) . ?
C89B C93B 1.765(15) . ?
C89B H89B 1.0000 . ?
C90B C92B 1.517(13) . ?
C90B C96B 1.519(15) . ?
C90B C94B 1.546(18) . ?
C90B H90B 1.0000 . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C98 C102 1.500(7) . ?
C98 C103 1.536(7) . ?
C98 C106 1.554(6) . ?
C99 C107 1.488(10) . ?
C99 C104 1.531(8) . ?
C99 C102 1.564(8) . ?
C99 H99A 1.0000 . ?
C100 C105 1.496(8) . ?
C100 C104 1.505(7) . ?
C100 C106 1.534(7) . ?
C100 H10A 1.0000 . ?
C101 C107 1.482(10) . ?
C101 C105 1.494(9) . ?
C101 C103 1.548(9) . ?
C101 H10B 1.0000 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C201 C206 1.350(8) . ?
C201 C202 1.362(8) . ?
C201 H20A 0.9500 . ?
C202 C203 1.378(9) . ?
C202 H20B 0.9500 . ?
C203 C204 1.381(9) . ?
C203 H20C 0.9500 . ?
C204 C205 1.378(8) . ?
C204 H20D 0.9500 . ?
C205 C206 1.364(9) . ?
C205 H20E 0.9500 . ?
C206 H20F 0.9500 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H30C 0.9500 . ?
C302 C303 1.3900 . ?
C302 H30D 0.9500 . ?
C303 C304 1.3900 . ?
C303 H30E 0.9500 . ?
C304 C305 1.3900 . ?
C304 H30F 0.9500 . ?
C305 C306 1.3900 . ?
C305 H30G 0.9500 . ?
C306 H30H 0.9500 . ?
C401 C403 1.354(8) 2_656 ?
C401 C402 1.366(8) . ?
C401 H401 0.9500 . ?
C402 C403 1.365(9) . ?
C402 H402 0.9500 . ?
C403 C401 1.354(8) 2_656 ?
C403 H403 0.9500 . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C501 H50C 0.9500 . ?
C502 C503 1.3900 . ?
C502 H50D 0.9500 . ?
C503 C504 1.3900 . ?
C503 H50E 0.9500 . ?
C504 C505 1.3900 . ?
C504 H50F 0.9500 . ?
C505 C506 1.3900 . ?
C505 H50G 0.9500 . ?
C506 H50H 0.9500 . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C601 H60A 0.9500 . ?
C602 C603 1.3900 . ?
C602 H60B 0.9500 . ?
C603 C604 1.3900 . ?
C603 H60C 0.9500 . ?
C604 C605 1.3900 . ?
C604 H60D 0.9500 . ?
C605 C606 1.3900 . ?
C605 H60E 0.9500 . ?
C606 H60F 0.9500 . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C701 H70A 0.9500 . ?
C702 C703 1.3900 . ?
C702 H70B 0.9500 . ?
C703 C704 1.3900 . ?
C703 H70C 0.9500 . ?
C704 C705 1.3900 . ?
C704 H70D 0.9500 . ?
C705 C706 1.3900 . ?
C705 H70E 0.9500 . ?
C706 H70F 0.9500 . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C801 H80C 0.9500 . ?
C802 C803 1.3900 . ?
C802 H80D 0.9500 . ?
C803 C804 1.3900 . ?
C803 H80E 0.9500 . ?
C804 C805 1.3900 . ?
C804 H80F 0.9500 . ?
C805 C806 1.3900 . ?
C805 H80G 0.9500 . ?
C806 H80H 0.9500 . ?
C811 C812 1.37(2) . ?
C811 H81C 0.9800 . ?
C811 H81D 0.9800 . ?
C811 H81E 0.9800 . ?
C812 C813 1.38(2) . ?
C812 H81F 0.9900 . ?
C812 H81G 0.9900 . ?
C813 C814 1.61(3) . ?
C813 H81H 0.9900 . ?
C813 H81I 0.9900 . ?
C814 C815 1.43(2) . ?
C814 H81J 0.9900 . ?
C814 H81K 0.9900 . ?
C815 C816 1.47(3) . ?
C815 H81L 0.9900 . ?
C815 H81M 0.9900 . ?
C816 H81N 0.9800 . ?
C816 H81O 0.9800 . ?
C816 H81P 0.9800 . ?
C901 C902 1.3900 . ?
C901 C906 1.3900 . ?
C901 H901 0.9500 . ?
C902 C903 1.3900 . ?
C902 H902 0.9500 . ?
C903 C904 1.3900 . ?
C903 H903 0.9500 . ?
C904 C905 1.3900 . ?
C904 H904 0.9500 . ?
C905 C906 1.3900 . ?
C905 H905 0.9500 . ?
C906 H906 0.9500 . ?
O100 H1AA 1.3137 . ?
O100 H10X 0.8532 . ?
O100 H10Y 0.8291 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 U1 O1 153.61(10) . . ?
O3 U1 O2 87.26(10) . . ?
O1 U1 O2 92.80(11) . . ?
O3 U1 N1 77.70(10) . . ?
O1 U1 N1 76.48(10) . . ?
O2 U1 N1 78.32(11) . . ?
O3 U1 Te1A 94.72(7) . . ?
O1 U1 Te1A 110.47(8) . . ?
O2 U1 Te1A 106.44(8) . . ?
N1 U1 Te1A 171.00(7) . . ?
O3 U1 Te1B 93.89(8) . . ?
O1 U1 Te1B 111.15(8) . . ?
O2 U1 Te1B 107.44(8) . . ?
N1 U1 Te1B 169.74(8) . . ?
Te1A U1 Te1B 1.32(6) . . ?
O3 U1 Te2B 91.00(8) . . ?
O1 U1 Te2B 82.12(9) . . ?
O2 U1 Te2B 164.82(8) . . ?
N1 U1 Te2B 86.58(8) . . ?
Te1A U1 Te2B 88.73(5) . . ?
Te1B U1 Te2B 87.72(5) . . ?
O3 U1 Te2A 92.57(8) . . ?
O1 U1 Te2A 80.94(8) . . ?
O2 U1 Te2A 165.46(8) . . ?
N1 U1 Te2A 87.43(8) . . ?
Te1A U1 Te2A 88.07(4) . . ?
Te1B U1 Te2A 87.09(5) . . ?
Te2B U1 Te2A 1.65(7) . . ?
O6 U2A O5A 77.6(2) . . ?
O6 U2A O4 153.47(12) . . ?
O5A U2A O4 92.79(16) . . ?
O6 U2A N2 79.83(13) . . ?
O5A U2A N2 75.29(16) . . ?
O4 U2A N2 73.79(11) . . ?
O6 U2A Te1A 89.92(14) . . ?
O5A U2A Te1A 165.24(15) . . ?
O4 U2A Te1A 95.05(7) . . ?
N2 U2A Te1A 94.94(9) . . ?
O6 U2A Te2A 112.17(10) . . ?
O5A U2A Te2A 100.97(14) . . ?
O4 U2A Te2A 93.82(7) . . ?
N2 U2A Te2A 166.68(10) . . ?
Te1A U2A Te2A 90.96(4) . . ?
U2A Te1A U1 90.49(4) . . ?
U2A Te1A H1AA 89.6 . . ?
U1 Te1A H1AA 106.7 . . ?
U2A Te1A H1BA 98.5 . . ?
U1 Te1A H1BA 96.7 . . ?
U2A Te2A U1 87.03(4) . . ?
U2A Te2A H2AA 84.3 . . ?
U1 Te2A H2AA 90.3 . . ?
U2A Te2A H2BA 97.4 . . ?
U1 Te2A H2BA 99.3 . . ?
O4 U2B O5B 87.57(17) . . ?
O4 U2B O6 153.18(11) . . ?
O5B U2B O6 99.48(19) . . ?
O4 U2B N2 79.94(12) . . ?
O5B U2B N2 83.58(17) . . ?
O6 U2B N2 75.23(12) . . ?
O4 U2B Te2B 98.70(9) . . ?
O5B U2B Te2B 102.61(15) . . ?
O6 U2B Te2B 104.84(10) . . ?
N2 U2B Te2B 173.64(10) . . ?
O4 U2B Te1B 91.75(9) . . ?
O5B U2B Te1B 170.90(15) . . ?
O6 U2B Te1B 77.24(12) . . ?
N2 U2B Te1B 87.36(10) . . ?
Te2B U2B Te1B 86.47(5) . . ?
U1 Te1B U2B 89.33(5) . . ?
U1 Te1B H1AA 104.4 . . ?
U2B Te1B H1AA 96.6 . . ?
U1 Te1B H1BA 94.4 . . ?
U2B Te1B H1BA 104.9 . . ?
U2B Te2B U1 91.14(6) . . ?
U2B Te2B H2AA 89.2 . . ?
U1 Te2B H2AA 89.0 . . ?
U2B Te2B H2BA 100.9 . . ?
U1 Te2B H2BA 97.6 . . ?
C3 O1 U1 147.1(2) . . ?
C10 O2 U1 126.1(2) . . ?
C17 O3 U1 141.6(2) . . ?
C57 O4 U2B 143.4(3) . . ?
C57 O4 U2A 144.4(2) . . ?
C64A O5A U2A 128.1(4) . . ?
C64B O5B U2B 128.7(4) . . ?
C71 O6 U2A 144.0(4) . . ?
C71 O6 U2B 138.5(4) . . ?
C8 N1 C1 111.1(3) . . ?
C8 N1 C15 109.4(3) . . ?
C1 N1 C15 104.7(3) . . ?
C8 N1 U1 112.7(2) . . ?
C1 N1 U1 110.7(2) . . ?
C15 N1 U1 107.9(2) . . ?
C62 N2 C69 110.5(4) . . ?
C62 N2 C55 111.7(4) . . ?
C69 N2 C55 105.7(3) . . ?
C62 N2 U2B 109.3(3) . . ?
C69 N2 U2B 113.5(3) . . ?
C55 N2 U2B 106.1(2) . . ?
C62 N2 U2A 116.2(3) . . ?
C69 N2 U2A 103.9(3) . . ?
C55 N2 U2A 108.2(2) . . ?
N1 C1 C2 118.6(3) . . ?
N1 C1 H1A 107.7 . . ?
C2 C1 H1A 107.7 . . ?
N1 C1 H1B 107.7 . . ?
C2 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 118.3(4) . . ?
C3 C2 C1 121.9(3) . . ?
O1 C3 C4 121.9(3) . . ?
O1 C3 C2 117.1(3) . . ?
C4 C3 C2 121.0(3) . . ?
C5 C4 C3 116.4(4) . . ?
C5 C4 C22 120.4(3) . . ?
C3 C4 C22 123.1(3) . . ?
C6 C5 C4 124.0(4) . . ?
C6 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 C32 121.3(4) . . ?
C5 C6 C32 120.8(4) . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
N1 C8 C9 117.0(3) . . ?
N1 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
N1 C8 H8B 108.0 . . ?
C9 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C14 C9 C10 119.2(4) . . ?
C14 C9 C8 120.6(4) . . ?
C10 C9 C8 119.8(4) . . ?
O2 C10 C9 117.6(4) . . ?
O2 C10 C11 121.0(4) . . ?
C9 C10 C11 121.3(4) . . ?
C12 C11 C10 116.1(4) . . ?
C12 C11 C33 122.2(4) . . ?
C10 C11 C33 121.7(4) . . ?
C13 C12 C11 123.4(4) . . ?
C13 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 C43 120.4(5) . . ?
C12 C13 C43 121.0(5) . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C16 C15 N1 116.8(3) . . ?
C16 C15 H15A 108.1 . . ?
N1 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
N1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C21 C16 C17 119.9(4) . . ?
C21 C16 C15 119.3(4) . . ?
C17 C16 C15 120.6(4) . . ?
O3 C17 C16 116.8(3) . . ?
O3 C17 C18 121.6(4) . . ?
C16 C17 C18 121.6(4) . . ?
C19 C18 C17 115.2(4) . . ?
C19 C18 C44 122.0(4) . . ?
C17 C18 C44 122.8(4) . . ?
C20 C19 C18 124.4(5) . . ?
C20 C19 H19A 117.8 . . ?
C18 C19 H19A 117.8 . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 C54 121.7(5) . . ?
C19 C20 C54 120.0(5) . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
C4 C22 C27 112.1(3) . . ?
C4 C22 C26 108.3(3) . . ?
C27 C22 C26 109.6(4) . . ?
C4 C22 C30 112.3(4) . . ?
C27 C22 C30 107.4(4) . . ?
C26 C22 C30 107.1(3) . . ?
C31 C23 C28 109.9(5) . . ?
C31 C23 C26 109.4(5) . . ?
C28 C23 C26 109.2(4) . . ?
C31 C23 H23A 109.5 . . ?
C28 C23 H23A 109.5 . . ?
C26 C23 H23A 109.5 . . ?
C28 C24 C29 110.2(5) . . ?
C28 C24 C30 108.5(4) . . ?
C29 C24 C30 110.0(4) . . ?
C28 C24 H24A 109.4 . . ?
C29 C24 H24A 109.4 . . ?
C30 C24 H24A 109.4 . . ?
C31 C25 C29 110.7(5) . . ?
C31 C25 C27 110.4(4) . . ?
C29 C25 C27 107.4(5) . . ?
C31 C25 H25A 109.4 . . ?
C29 C25 H25A 109.4 . . ?
C27 C25 H25A 109.4 . . ?
C23 C26 C22 110.7(4) . . ?
C23 C26 H26A 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C22 C27 C25 110.0(4) . . ?
C22 C27 H27A 109.7 . . ?
C25 C27 H27A 109.7 . . ?
C22 C27 H27B 109.7 . . ?
C25 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C24 C28 C23 109.9(4) . . ?
C24 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C24 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C24 C29 C25 108.3(4) . . ?
C24 C29 H29A 110.0 . . ?
C25 C29 H29A 110.0 . . ?
C24 C29 H29B 110.0 . . ?
C25 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C24 C30 C22 111.0(4) . . ?
C24 C30 H30A 109.4 . . ?
C22 C30 H30A 109.4 . . ?
C24 C30 H30B 109.4 . . ?
C22 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C23 C31 C25 110.6(5) . . ?
C23 C31 H31A 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 C37 112.2(3) . . ?
C11 C33 C38 111.9(4) . . ?
C37 C33 C38 106.9(4) . . ?
C11 C33 C41 110.1(4) . . ?
C37 C33 C41 108.4(4) . . ?
C38 C33 C41 107.1(4) . . ?
C39 C34 C37 109.1(4) . . ?
C39 C34 C42 109.7(4) . . ?
C37 C34 C42 108.5(5) . . ?
C39 C34 H34A 109.8 . . ?
C37 C34 H34A 109.8 . . ?
C42 C34 H34A 109.8 . . ?
C41 C35 C40 109.5(5) . . ?
C41 C35 C39 109.8(4) . . ?
C40 C35 C39 109.7(5) . . ?
C41 C35 H35A 109.3 . . ?
C40 C35 H35A 109.3 . . ?
C39 C35 H35A 109.3 . . ?
C42 C36 C40 109.4(5) . . ?
C42 C36 C38 109.5(4) . . ?
C40 C36 C38 110.0(5) . . ?
C42 C36 H36A 109.3 . . ?
C40 C36 H36A 109.3 . . ?
C38 C36 H36A 109.3 . . ?
C34 C37 C33 111.9(4) . . ?
C34 C37 H37A 109.2 . . ?
C33 C37 H37A 109.2 . . ?
C34 C37 H37B 109.2 . . ?
C33 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C36 C38 C33 111.5(4) . . ?
C36 C38 H38A 109.3 . . ?
C33 C38 H38A 109.3 . . ?
C36 C38 H38B 109.3 . . ?
C33 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C35 109.6(5) . . ?
C34 C39 H39A 109.8 . . ?
C35 C39 H39A 109.8 . . ?
C34 C39 H39B 109.8 . . ?
C35 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C35 C40 C36 109.1(4) . . ?
C35 C40 H40A 109.9 . . ?
C36 C40 H40A 109.9 . . ?
C35 C40 H40B 109.9 . . ?
C36 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C35 C41 C33 111.1(4) . . ?
C35 C41 H41A 109.4 . . ?
C33 C41 H41A 109.4 . . ?
C35 C41 H41B 109.4 . . ?
C33 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C36 C42 C34 109.4(4) . . ?
C36 C42 H42A 109.8 . . ?
C34 C42 H42A 109.8 . . ?
C36 C42 H42B 109.8 . . ?
C34 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C44 C49 110.3(3) . . ?
C18 C44 C48 112.2(4) . . ?
C49 C44 C48 109.2(4) . . ?
C18 C44 C52 111.0(4) . . ?
C49 C44 C52 106.4(4) . . ?
C48 C44 C52 107.5(4) . . ?
C53 C45 C50 109.2(4) . . ?
C53 C45 C48 110.6(4) . . ?
C50 C45 C48 108.8(5) . . ?
C53 C45 H45A 109.4 . . ?
C50 C45 H45A 109.4 . . ?
C48 C45 H45A 109.4 . . ?
C51 C46 C50 109.7(5) . . ?
C51 C46 C52 108.8(4) . . ?
C50 C46 C52 109.5(4) . . ?
C51 C46 H46A 109.6 . . ?
C50 C46 H46A 109.6 . . ?
C52 C46 H46A 109.6 . . ?
C53 C47 C51 109.2(4) . . ?
C53 C47 C49 109.2(4) . . ?
C51 C47 C49 109.7(4) . . ?
C53 C47 H47A 109.6 . . ?
C51 C47 H47A 109.6 . . ?
C49 C47 H47A 109.6 . . ?
C44 C48 C45 110.7(4) . . ?
C44 C48 H48A 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C44 C49 C47 111.1(4) . . ?
C44 C49 H49A 109.4 . . ?
C47 C49 H49A 109.4 . . ?
C44 C49 H49B 109.4 . . ?
C47 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C45 C50 C46 109.8(4) . . ?
C45 C50 H50A 109.7 . . ?
C46 C50 H50A 109.7 . . ?
C45 C50 H50B 109.7 . . ?
C46 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C46 C51 C47 108.9(4) . . ?
C46 C51 H51A 109.9 . . ?
C47 C51 H51A 109.9 . . ?
C46 C51 H51B 109.9 . . ?
C47 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C46 C52 C44 111.5(4) . . ?
C46 C52 H52A 109.3 . . ?
C44 C52 H52A 109.3 . . ?
C46 C52 H52B 109.3 . . ?
C44 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C45 C53 C47 110.2(5) . . ?
C45 C53 H53A 109.6 . . ?
C47 C53 H53A 109.6 . . ?
C45 C53 H53B 109.6 . . ?
C47 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C20 C54 H54A 109.5 . . ?
C20 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C55 C56 116.2(4) . . ?
N2 C55 H55A 108.2 . . ?
C56 C55 H55A 108.2 . . ?
N2 C55 H55B 108.2 . . ?
C56 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C61 C56 C57 120.0(4) . . ?
C61 C56 C55 119.3(4) . . ?
C57 C56 C55 120.6(4) . . ?
O4 C57 C56 116.1(4) . . ?
O4 C57 C58 122.7(3) . . ?
C56 C57 C58 121.2(4) . . ?
C59 C58 C57 115.8(4) . . ?
C59 C58 C76 119.8(4) . . ?
C57 C58 C76 124.2(4) . . ?
C60 C59 C58 124.0(4) . . ?
C60 C59 H59A 118.0 . . ?
C58 C59 H59A 118.0 . . ?
C61 C60 C59 118.1(4) . . ?
C61 C60 C86 121.9(4) . . ?
C59 C60 C86 120.0(5) . . ?
C60 C61 C56 120.9(4) . . ?
C60 C61 H61A 119.5 . . ?
C56 C61 H61A 119.5 . . ?
C63A C62 N2 120.5(5) . . ?
C63A C62 C63B 53.1(4) . . ?
N2 C62 C63B 124.4(4) . . ?
C63A C62 H62A 107.2 . . ?
N2 C62 H62A 107.2 . . ?
C63B C62 H62A 128.0 . . ?
C63A C62 H62B 107.2 . . ?
N2 C62 H62B 107.2 . . ?
C63B C62 H62B 55.0 . . ?
H62A C62 H62B 106.8 . . ?
C63A C62 H62C 132.9 . . ?
N2 C62 H62C 106.1 . . ?
C63B C62 H62C 106.0 . . ?
H62A C62 H62C 48.1 . . ?
H62B C62 H62C 61.1 . . ?
C63A C62 H62D 56.2 . . ?
N2 C62 H62D 106.5 . . ?
C63B C62 H62D 106.3 . . ?
H62A C62 H62D 59.7 . . ?
H62B C62 H62D 146.2 . . ?
H62C C62 H62D 106.4 . . ?
C62 C63A C68A 115.2(6) . . ?
C62 C63A C64A 125.4(7) . . ?
C68A C63A C64A 118.9(7) . . ?
C62 C63A H62D 47.3 . . ?
C68A C63A H62D 77.6 . . ?
C64A C63A H62D 154.3 . . ?
O5A C64A C63A 117.1(6) . . ?
O5A C64A C65A 121.1(7) . . ?
C63A C64A C65A 121.7(7) . . ?
C64A C65A C66A 115.3(7) . . ?
C64A C65A C87A 123.1(7) . . ?
C66A C65A C87A 121.6(6) . . ?
C65A C66A C67A 124.7(7) . . ?
C65A C66A H66A 117.7 . . ?
C67A C66A H66A 117.7 . . ?
C68A C67A C66A 116.0(7) . . ?
C68A C67A C97A 122.8(8) . . ?
C66A C67A C97A 121.2(8) . . ?
C67A C68A C63A 122.9(6) . . ?
C67A C68A H62D 160.2 . . ?
C67A C68A H68A 118.6 . . ?
C63A C68A H68A 118.6 . . ?
H62D C68A H68A 77.5 . . ?
C68B C63B C64B 119.4(4) . . ?
C68B C63B C62 116.4(5) . . ?
C64B C63B C62 124.2(2) . . ?
O5B C64B C63B 116.9(3) . . ?
O5B C64B C65B 122.9(3) . . ?
C63B C64B C65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B C87B 118.8(4) . . ?
C64B C65B C87B 120.7(4) . . ?
C65B C66B C67B 120.2(4) . . ?
C65B C66B H66B 119.7 . . ?
C67B C66B H66B 120.1 . . ?
C68B C67B C66B 117.1(8) . . ?
C68B C67B C97B 122.5(11) . . ?
C66B C67B C97B 120.2(9) . . ?
C63B C68B C67B 122.6(8) . . ?
C63B C68B H68B 118.7 . . ?
C67B C68B H68B 118.7 . . ?
N2 C69 C70 116.6(4) . . ?
N2 C69 H69A 108.1 . . ?
C70 C69 H69A 108.1 . . ?
N2 C69 H69B 108.1 . . ?
C70 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
C75 C70 C71 119.5(4) . . ?
C75 C70 C69 119.9(4) . . ?
C71 C70 C69 120.5(4) . . ?
O6 C71 C72 122.4(4) . . ?
O6 C71 C70 116.3(4) . . ?
C72 C71 C70 121.3(4) . . ?
C73 C72 C71 115.6(4) . . ?
C73 C72 C98 120.8(4) . . ?
C71 C72 C98 123.5(4) . . ?
C74 C73 C72 124.6(5) . . ?
C74 C73 H73A 117.7 . . ?
C72 C73 H73A 117.7 . . ?
C73 C74 C75 117.8(4) . . ?
C73 C74 C108 121.0(5) . . ?
C75 C74 C108 121.3(5) . . ?
C74 C75 C70 121.1(5) . . ?
C74 C75 H75A 119.4 . . ?
C70 C75 H75A 119.4 . . ?
C58 C76 C84 112.4(3) . . ?
C58 C76 C81 109.0(3) . . ?
C84 C76 C81 107.3(3) . . ?
C58 C76 C80 112.3(3) . . ?
C84 C76 C80 106.8(3) . . ?
C81 C76 C80 108.7(3) . . ?
C85 C77 C82 109.9(4) . . ?
C85 C77 C80 110.2(4) . . ?
C82 C77 C80 108.5(4) . . ?
C85 C77 H77A 109.4 . . ?
C82 C77 H77A 109.4 . . ?
C80 C77 H77A 109.4 . . ?
C83 C78 C82 109.5(4) . . ?
C83 C78 C84 108.8(3) . . ?
C82 C78 C84 110.3(4) . . ?
C83 C78 H78A 109.4 . . ?
C82 C78 H78A 109.4 . . ?
C84 C78 H78A 109.4 . . ?
C85 C79 C81 109.9(3) . . ?
C85 C79 C83 108.8(4) . . ?
C81 C79 C83 110.1(3) . . ?
C85 C79 H79A 109.4 . . ?
C81 C79 H79A 109.4 . . ?
C83 C79 H79A 109.4 . . ?
C77 C80 C76 110.6(3) . . ?
C77 C80 H80A 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C79 C81 C76 111.0(3) . . ?
C79 C81 H81A 109.4 . . ?
C76 C81 H81A 109.4 . . ?
C79 C81 H81B 109.4 . . ?
C76 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C78 C82 C77 108.6(4) . . ?
C78 C82 H82A 110.0 . . ?
C77 C82 H82A 110.0 . . ?
C78 C82 H82B 110.0 . . ?
C77 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
C78 C83 C79 109.5(3) . . ?
C78 C83 H83A 109.8 . . ?
C79 C83 H83A 109.8 . . ?
C78 C83 H83B 109.8 . . ?
C79 C83 H83B 109.8 . . ?
H83A C83 H83B 108.2 . . ?
C78 C84 C76 112.0(3) . . ?
C78 C84 H84A 109.2 . . ?
C76 C84 H84A 109.2 . . ?
C78 C84 H84B 109.2 . . ?
C76 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C79 C85 C77 109.6(3) . . ?
C79 C85 H85A 109.7 . . ?
C77 C85 H85A 109.7 . . ?
C79 C85 H85B 109.7 . . ?
C77 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C60 C86 H86A 109.5 . . ?
C60 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C60 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C91A C87A C65A 110.0(6) . . ?
C91A C87A C95A 108.0(6) . . ?
C65A C87A C95A 112.6(6) . . ?
C91A C87A C92A 108.9(6) . . ?
C65A C87A C92A 110.1(6) . . ?
C95A C87A C92A 107.2(6) . . ?
C91A C88A C96A 108.9(7) . . ?
C91A C88A C93A 112.6(7) . . ?
C96A C88A C93A 98.3(7) . . ?
C91A C88A H88A 112.1 . . ?
C96A C88A H88A 112.1 . . ?
C93A C88A H88A 112.1 . . ?
C93A C89A C95A 120.5(8) . . ?
C93A C89A C94A 100.5(8) . . ?
C95A C89A C94A 109.2(7) . . ?
C93A C89A H89A 108.7 . . ?
C95A C89A H89A 108.7 . . ?
C94A C89A H89A 108.7 . . ?
C94A C90A C96A 110.4(7) . . ?
C94A C90A C92A 110.0(7) . . ?
C96A C90A C92A 109.4(6) . . ?
C94A C90A H90A 109.0 . . ?
C96A C90A H90A 109.0 . . ?
C92A C90A H90A 109.0 . . ?
C87A C91A C88A 111.5(6) . . ?
C87A C91A H91A 109.3 . . ?
C88A C91A H91A 109.3 . . ?
C87A C91A H91B 109.3 . . ?
C88A C91A H91B 109.3 . . ?
H91A C91A H91B 108.0 . . ?
C90A C92A C87A 110.1(6) . . ?
C90A C92A H92A 109.6 . . ?
C87A C92A H92A 109.6 . . ?
C90A C92A H92B 109.6 . . ?
C87A C92A H92B 109.6 . . ?
H92A C92A H92B 108.2 . . ?
C89A C93A C88A 112.9(9) . . ?
C89A C93A H93A 109.0 . . ?
C88A C93A H93A 109.0 . . ?
C89A C93A H93B 109.0 . . ?
C88A C93A H93B 109.0 . . ?
H93A C93A H93B 107.8 . . ?
C90A C94A C89A 108.4(6) . . ?
C90A C94A H94A 110.0 . . ?
C89A C94A H94A 110.0 . . ?
C90A C94A H94B 110.0 . . ?
C89A C94A H94B 110.0 . . ?
H94A C94A H94B 108.4 . . ?
C89A C95A C87A 110.4(6) . . ?
C89A C95A H95A 109.6 . . ?
C87A C95A H95A 109.6 . . ?
C89A C95A H95B 109.6 . . ?
C87A C95A H95B 109.6 . . ?
H95A C95A H95B 108.1 . . ?
C90A C96A C88A 109.7(7) . . ?
C90A C96A H96A 109.7 . . ?
C88A C96A H96A 109.7 . . ?
C90A C96A H96B 109.7 . . ?
C88A C96A H96B 109.7 . . ?
H96A C96A H96B 108.2 . . ?
C91B C87B C92B 109.3(8) . . ?
C91B C87B C95B 107.4(7) . . ?
C92B C87B C95B 105.4(8) . . ?
C91B C87B C65B 110.9(6) . . ?
C92B C87B C65B 111.4(6) . . ?
C95B C87B C65B 112.2(7) . . ?
C93B C88B C91B 109.8(8) . . ?
C93B C88B C96B 110.0(9) . . ?
C91B C88B C96B 110.0(8) . . ?
C93B C88B H88B 109.0 . . ?
C91B C88B H88B 109.0 . . ?
C96B C88B H88B 109.0 . . ?
C95B C89B C94B 113.0(10) . . ?
C95B C89B C93B 110.4(9) . . ?
C94B C89B C93B 91.3(7) . . ?
C95B C89B H89B 113.4 . . ?
C94B C89B H89B 113.4 . . ?
C93B C89B H89B 113.4 . . ?
C92B C90B C96B 110.1(9) . . ?
C92B C90B C94B 108.9(11) . . ?
C96B C90B C94B 108.3(9) . . ?
C92B C90B H90B 109.9 . . ?
C96B C90B H90B 109.9 . . ?
C94B C90B H90B 109.9 . . ?
C88B C91B C87B 110.9(7) . . ?
C88B C91B H91C 109.5 . . ?
C87B C91B H91C 109.5 . . ?
C88B C91B H91D 109.5 . . ?
C87B C91B H91D 109.5 . . ?
H91C C91B H91D 108.0 . . ?
C90B C92B C87B 112.2(8) . . ?
C90B C92B H92C 109.2 . . ?
C87B C92B H92C 109.2 . . ?
C90B C92B H92D 109.2 . . ?
C87B C92B H92D 109.2 . . ?
H92C C92B H92D 107.9 . . ?
C88B C93B C89B 109.2(7) . . ?
C88B C93B H93C 109.8 . . ?
C89B C93B H93C 109.8 . . ?
C88B C93B H93D 109.8 . . ?
C89B C93B H93D 109.8 . . ?
H93C C93B H93D 108.3 . . ?
C90B C94B C89B 110.2(8) . . ?
C90B C94B H94C 109.6 . . ?
C89B C94B H94C 109.6 . . ?
C90B C94B H94D 109.6 . . ?
C89B C94B H94D 109.6 . . ?
H94C C94B H94D 108.1 . . ?
C89B C95B C87B 120.7(9) . . ?
C89B C95B H95C 107.2 . . ?
C87B C95B H95C 107.2 . . ?
C89B C95B H95D 107.2 . . ?
C87B C95B H95D 107.2 . . ?
H95C C95B H95D 106.8 . . ?
C90B C96B C88B 109.6(9) . . ?
C90B C96B H96C 109.7 . . ?
C88B C96B H96C 109.7 . . ?
C90B C96B H96D 109.7 . . ?
C88B C96B H96D 109.7 . . ?
H96C C96B H96D 108.2 . . ?
C67B C97B H97D 109.5 . . ?
C67B C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C67B C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C102 C98 C103 109.9(5) . . ?
C102 C98 C72 110.3(4) . . ?
C103 C98 C72 111.6(4) . . ?
C102 C98 C106 107.6(4) . . ?
C103 C98 C106 105.3(4) . . ?
C72 C98 C106 112.0(4) . . ?
C107 C99 C104 111.1(5) . . ?
C107 C99 C102 108.4(6) . . ?
C104 C99 C102 106.8(6) . . ?
C107 C99 H99A 110.2 . . ?
C104 C99 H99A 110.2 . . ?
C102 C99 H99A 110.2 . . ?
C105 C100 C104 110.6(5) . . ?
C105 C100 C106 108.6(5) . . ?
C104 C100 C106 108.2(5) . . ?
C105 C100 H10A 109.8 . . ?
C104 C100 H10A 109.8 . . ?
C106 C100 H10A 109.8 . . ?
C107 C101 C105 110.9(6) . . ?
C107 C101 C103 107.8(6) . . ?
C105 C101 C103 109.1(6) . . ?
C107 C101 H10B 109.7 . . ?
C105 C101 H10B 109.7 . . ?
C103 C101 H10B 109.7 . . ?
C98 C102 C99 111.1(4) . . ?
C98 C102 H10C 109.4 . . ?
C99 C102 H10C 109.4 . . ?
C98 C102 H10D 109.4 . . ?
C99 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
C98 C103 C101 110.8(5) . . ?
C98 C103 H10E 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C98 C103 H10F 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10E C103 H10F 108.1 . . ?
C100 C104 C99 109.7(5) . . ?
C100 C104 H10G 109.7 . . ?
C99 C104 H10G 109.7 . . ?
C100 C104 H10H 109.7 . . ?
C99 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
C101 C105 C100 110.5(5) . . ?
C101 C105 H10I 109.5 . . ?
C100 C105 H10I 109.5 . . ?
C101 C105 H10J 109.5 . . ?
C100 C105 H10J 109.5 . . ?
H10I C105 H10J 108.1 . . ?
C100 C106 C98 111.8(4) . . ?
C100 C106 H10K 109.3 . . ?
C98 C106 H10K 109.3 . . ?
C100 C106 H10L 109.3 . . ?
C98 C106 H10L 109.3 . . ?
H10K C106 H10L 107.9 . . ?
C101 C107 C99 111.7(6) . . ?
C101 C107 H10M 109.3 . . ?
C99 C107 H10M 109.3 . . ?
C101 C107 H10N 109.3 . . ?
C99 C107 H10N 109.3 . . ?
H10M C107 H10N 107.9 . . ?
C74 C108 H10O 109.5 . . ?
C74 C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C74 C108 H10Q 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C206 C201 C202 121.2(6) . . ?
C206 C201 H20A 119.4 . . ?
C202 C201 H20A 119.4 . . ?
C201 C202 C203 118.9(6) . . ?
C201 C202 H20B 120.5 . . ?
C203 C202 H20B 120.5 . . ?
C202 C203 C204 120.5(5) . . ?
C202 C203 H20C 119.8 . . ?
C204 C203 H20C 119.8 . . ?
C205 C204 C203 119.1(6) . . ?
C205 C204 H20D 120.5 . . ?
C203 C204 H20D 120.5 . . ?
C206 C205 C204 119.8(6) . . ?
C206 C205 H20E 120.1 . . ?
C204 C205 H20E 120.1 . . ?
C201 C206 C205 120.6(6) . . ?
C201 C206 H20F 119.7 . . ?
C205 C206 H20F 119.7 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H30C 120.0 . . ?
C306 C301 H30C 120.0 . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H30D 120.0 . . ?
C303 C302 H30D 120.0 . . ?
C304 C303 C302 120.0 . . ?
C304 C303 H30E 120.0 . . ?
C302 C303 H30E 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H30F 120.0 . . ?
C303 C304 H30F 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H30G 120.0 . . ?
C306 C305 H30G 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H30H 120.0 . . ?
C301 C306 H30H 120.0 . . ?
C403 C401 C402 119.7(6) 2_656 . ?
C403 C401 H401 120.1 2_656 . ?
C402 C401 H401 120.1 . . ?
C403 C402 C401 120.5(6) . . ?
C403 C402 H402 119.7 . . ?
C401 C402 H402 119.7 . . ?
C401 C403 C402 119.7(5) 2_656 . ?
C401 C403 H403 120.1 2_656 . ?
C402 C403 H403 120.1 . . ?
C502 C501 C506 120.0 . . ?
C502 C501 H50C 120.0 . . ?
C506 C501 H50C 120.0 . . ?
C503 C502 C501 120.0 . . ?
C503 C502 H50D 120.0 . . ?
C501 C502 H50D 120.0 . . ?
C502 C503 C504 120.0 . . ?
C502 C503 H50E 120.0 . . ?
C504 C503 H50E 120.0 . . ?
C505 C504 C503 120.0 . . ?
C505 C504 H50F 120.0 . . ?
C503 C504 H50F 120.0 . . ?
C506 C505 C504 120.0 . . ?
C506 C505 H50G 120.0 . . ?
C504 C505 H50G 120.0 . . ?
C505 C506 C501 120.0 . . ?
C505 C506 H50H 120.0 . . ?
C501 C506 H50H 120.0 . . ?
C602 C601 C606 120.0 . . ?
C602 C601 H60A 120.0 . . ?
C606 C601 H60A 120.0 . . ?
C603 C602 C601 120.0 . . ?
C603 C602 H60B 120.0 . . ?
C601 C602 H60B 120.0 . . ?
C602 C603 C604 120.0 . . ?
C602 C603 H60C 120.0 . . ?
C604 C603 H60C 120.0 . . ?
C605 C604 C603 120.0 . . ?
C605 C604 H60D 120.0 . . ?
C603 C604 H60D 120.0 . . ?
C606 C605 C604 120.0 . . ?
C606 C605 H60E 120.0 . . ?
C604 C605 H60E 120.0 . . ?
C605 C606 C601 120.0 . . ?
C605 C606 H60F 120.0 . . ?
C601 C606 H60F 120.0 . . ?
C702 C701 C706 120.0 . . ?
C702 C701 H70A 120.0 . . ?
C706 C701 H70A 120.0 . . ?
C703 C702 C701 120.0 . . ?
C703 C702 H70B 120.0 . . ?
C701 C702 H70B 120.0 . . ?
C702 C703 C704 120.0 . . ?
C702 C703 H70C 120.0 . . ?
C704 C703 H70C 120.0 . . ?
C703 C704 C705 120.0 . . ?
C703 C704 H70D 120.0 . . ?
C705 C704 H70D 120.0 . . ?
C706 C705 C704 120.0 . . ?
C706 C705 H70E 120.0 . . ?
C704 C705 H70E 120.0 . . ?
C705 C706 C701 120.0 . . ?
C705 C706 H70F 120.0 . . ?
C701 C706 H70F 120.0 . . ?
C802 C801 C806 120.0 . . ?
C802 C801 H80C 120.0 . . ?
C806 C801 H80C 120.0 . . ?
C803 C802 C801 120.0 . . ?
C803 C802 H80D 120.0 . . ?
C801 C802 H80D 120.0 . . ?
C802 C803 C804 120.0 . . ?
C802 C803 H80E 120.0 . . ?
C804 C803 H80E 120.0 . . ?
C805 C804 C803 120.0 . . ?
C805 C804 H80F 120.0 . . ?
C803 C804 H80F 120.0 . . ?
C804 C805 C806 120.0 . . ?
C804 C805 H80G 120.0 . . ?
C806 C805 H80G 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 H80H 120.0 . . ?
C801 C806 H80H 120.0 . . ?
C812 C811 H81C 109.5 . . ?
C812 C811 H81D 109.5 . . ?
H81C C811 H81D 109.5 . . ?
C812 C811 H81E 109.5 . . ?
H81C C811 H81E 109.5 . . ?
H81D C811 H81E 109.5 . . ?
C811 C812 C813 112.7(15) . . ?
C811 C812 H81F 109.1 . . ?
C813 C812 H81F 109.1 . . ?
C811 C812 H81G 109.1 . . ?
C813 C812 H81G 109.1 . . ?
H81F C812 H81G 107.8 . . ?
C812 C813 C814 112.5(17) . . ?
C812 C813 H81H 109.1 . . ?
C814 C813 H81H 109.1 . . ?
C812 C813 H81I 109.1 . . ?
C814 C813 H81I 109.1 . . ?
H81H C813 H81I 107.8 . . ?
C815 C814 C813 105.8(15) . . ?
C815 C814 H81J 110.6 . . ?
C813 C814 H81J 110.6 . . ?
C815 C814 H81K 110.6 . . ?
C813 C814 H81K 110.6 . . ?
H81J C814 H81K 108.7 . . ?
C814 C815 C816 111.4(16) . . ?
C814 C815 H81L 109.4 . . ?
C816 C815 H81L 109.4 . . ?
C814 C815 H81M 109.4 . . ?
C816 C815 H81M 109.4 . . ?
H81L C815 H81M 108.0 . . ?
C815 C816 H81N 109.5 . . ?
C815 C816 H81O 109.5 . . ?
H81N C816 H81O 109.5 . . ?
C815 C816 H81P 109.5 . . ?
H81N C816 H81P 109.5 . . ?
H81O C816 H81P 109.5 . . ?
C902 C901 C906 120.0 . . ?
C902 C901 H901 120.0 . . ?
C906 C901 H901 120.0 . . ?
C903 C902 C901 120.0 . . ?
C903 C902 H902 120.0 . . ?
C901 C902 H902 120.0 . . ?
C902 C903 C904 120.0 . . ?
C902 C903 H903 120.0 . . ?
C904 C903 H903 120.0 . . ?
C905 C904 C903 120.0 . . ?
C905 C904 H904 120.0 . . ?
C903 C904 H904 120.0 . . ?
C904 C905 C906 120.0 . . ?
C904 C905 H905 120.0 . . ?
C906 C905 H905 120.0 . . ?
C905 C906 C901 120.0 . . ?
C905 C906 H906 120.0 . . ?
C901 C906 H906 120.0 . . ?
H1AA O100 H10X 81.9 . . ?
H1AA O100 H10Y 95.0 . . ?
H10X O100 H10Y 146.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 U2A Te1A U1 -126.67(10) . . . . ?
O5A U2A Te1A U1 -158.7(6) . . . . ?
O4 U2A Te1A U1 79.42(7) . . . . ?
N2 U2A Te1A U1 153.54(9) . . . . ?
Te2A U2A Te1A U1 -14.50(4) . . . . ?
O3 U1 Te1A U2A -78.51(8) . . . . ?
O1 U1 Te1A U2A 93.49(9) . . . . ?
O2 U1 Te1A U2A -167.04(8) . . . . ?
Te1B U1 Te1A U2A -28(3) . . . . ?
Te2B U1 Te1A U2A 12.39(5) . . . . ?
Te2A U1 Te1A U2A 13.91(4) . . . . ?
O6 U2A Te2A U1 104.15(15) . . . . ?
O5A U2A Te2A U1 -174.88(15) . . . . ?
O4 U2A Te2A U1 -81.29(7) . . . . ?
N2 U2A Te2A U1 -102.6(4) . . . . ?
Te1A U2A Te2A U1 13.84(4) . . . . ?
O3 U1 Te2A U2A 80.91(7) . . . . ?
O1 U1 Te2A U2A -124.81(8) . . . . ?
O2 U1 Te2A U2A 169.9(3) . . . . ?
N1 U1 Te2A U2A 158.47(7) . . . . ?
Te1A U1 Te2A U2A -13.73(4) . . . . ?
Te1B U1 Te2A U2A -12.86(4) . . . . ?
Te2B U1 Te2A U2A 100(2) . . . . ?
O3 U1 Te1B U2B -73.93(8) . . . . ?
O1 U1 Te1B U2B 97.57(9) . . . . ?
O2 U1 Te1B U2B -162.27(8) . . . . ?
N1 U1 Te1B U2B -39.3(5) . . . . ?
Te1A U1 Te1B U2B 157(3) . . . . ?
Te2B U1 Te1B U2B 16.92(5) . . . . ?
Te2A U1 Te1B U2B 18.45(4) . . . . ?
O4 U2B Te1B U1 81.08(9) . . . . ?
O6 U2B Te1B U1 -123.62(9) . . . . ?
N2 U2B Te1B U1 160.93(9) . . . . ?
Te2B U2B Te1B U1 -17.53(6) . . . . ?
O4 U2B Te2B U1 -74.21(9) . . . . ?
O5B U2B Te2B U1 -163.65(16) . . . . ?
O6 U2B Te2B U1 92.82(12) . . . . ?
Te1B U2B Te2B U1 17.02(5) . . . . ?
O3 U1 Te2B U2B 75.86(8) . . . . ?
O1 U1 Te2B U2B -129.71(9) . . . . ?
O2 U1 Te2B U2B 159.1(3) . . . . ?
N1 U1 Te2B U2B 153.48(8) . . . . ?
Te1A U1 Te2B U2B -18.84(5) . . . . ?
Te1B U1 Te2B U2B -17.99(6) . . . . ?
Te2A U1 Te2B U2B -85(2) . . . . ?
O3 U1 O1 C3 -15.7(6) . . . . ?
O2 U1 O1 C3 73.7(5) . . . . ?
N1 U1 O1 C3 -3.5(4) . . . . ?
Te1A U1 O1 C3 -177.6(4) . . . . ?
Te1B U1 O1 C3 -176.4(4) . . . . ?
Te2B U1 O1 C3 -91.9(5) . . . . ?
Te2A U1 O1 C3 -93.1(4) . . . . ?
O3 U1 O2 C10 133.9(3) . . . . ?
O1 U1 O2 C10 -19.7(3) . . . . ?
N1 U1 O2 C10 55.9(3) . . . . ?
Te1A U1 O2 C10 -132.0(3) . . . . ?
Te1B U1 O2 C10 -132.9(3) . . . . ?
Te2B U1 O2 C10 50.2(5) . . . . ?
Te2A U1 O2 C10 44.3(5) . . . . ?
O1 U1 O3 C17 36.1(5) . . . . ?
O2 U1 O3 C17 -54.7(4) . . . . ?
N1 U1 O3 C17 24.0(4) . . . . ?
Te1A U1 O3 C17 -161.0(4) . . . . ?
Te1B U1 O3 C17 -162.0(4) . . . . ?
Te2B U1 O3 C17 110.2(4) . . . . ?
Te2A U1 O3 C17 110.8(4) . . . . ?
O5B U2B O4 C57 -61.8(4) . . . . ?
O6 U2B O4 C57 44.5(6) . . . . ?
N2 U2B O4 C57 22.1(4) . . . . ?
Te2B U2B O4 C57 -164.2(4) . . . . ?
Te1B U2B O4 C57 109.1(4) . . . . ?
O5B U2B O4 U2A -164.77(19) . . . . ?
O6 U2B O4 U2A -58.4(3) . . . . ?
N2 U2B O4 U2A -80.86(16) . . . . ?
Te2B U2B O4 U2A 92.84(13) . . . . ?
Te1B U2B O4 U2A 6.15(12) . . . . ?
O6 U2A O4 C57 -0.5(6) . . . . ?
O5A U2A O4 C57 -67.9(4) . . . . ?
N2 U2A O4 C57 5.9(4) . . . . ?
Te1A U2A O4 C57 99.6(4) . . . . ?
Te2A U2A O4 C57 -169.1(4) . . . . ?
O6 U2A O4 U2B 87.7(4) . . . . ?
O5A U2A O4 U2B 20.27(19) . . . . ?
N2 U2A O4 U2B 94.07(16) . . . . ?
Te1A U2A O4 U2B -172.24(13) . . . . ?
Te2A U2A O4 U2B -80.93(13) . . . . ?
O6 U2A O5A C64A -134.7(6) . . . . ?
O4 U2A O5A C64A 20.3(6) . . . . ?
N2 U2A O5A C64A -52.1(6) . . . . ?
Te1A U2A O5A C64A -101.8(8) . . . . ?
Te2A U2A O5A C64A 114.8(6) . . . . ?
O4 U2B O5B C64B 129.6(5) . . . . ?
O6 U2B O5B C64B -24.4(5) . . . . ?
N2 U2B O5B C64B 49.4(5) . . . . ?
Te2B U2B O5B C64B -132.0(5) . . . . ?
O5A U2A O6 C71 61.3(6) . . . . ?
O4 U2A O6 C71 -9.5(9) . . . . ?
N2 U2A O6 C71 -15.7(6) . . . . ?
Te1A U2A O6 C71 -110.7(6) . . . . ?
Te2A U2A O6 C71 158.3(6) . . . . ?
O5A U2A O6 U2B 10.6(2) . . . . ?
O4 U2A O6 U2B -60.2(3) . . . . ?
N2 U2A O6 U2B -66.39(17) . . . . ?
Te1A U2A O6 U2B -161.42(14) . . . . ?
Te2A U2A O6 U2B 107.57(16) . . . . ?
O4 U2B O6 C71 -50.7(7) . . . . ?
O5B U2B O6 C71 52.9(5) . . . . ?
N2 U2B O6 C71 -27.8(5) . . . . ?
Te2B U2B O6 C71 158.7(5) . . . . ?
Te1B U2B O6 C71 -118.5(5) . . . . ?
O4 U2B O6 U2A 86.0(3) . . . . ?
O5B U2B O6 U2A -170.5(2) . . . . ?
N2 U2B O6 U2A 108.80(18) . . . . ?
Te2B U2B O6 U2A -64.61(16) . . . . ?
Te1B U2B O6 U2A 18.19(14) . . . . ?
O3 U1 N1 C8 -92.6(2) . . . . ?
O1 U1 N1 C8 92.9(2) . . . . ?
O2 U1 N1 C8 -2.9(2) . . . . ?
Te1B U1 N1 C8 -128.0(4) . . . . ?
Te2B U1 N1 C8 175.6(2) . . . . ?
Te2A U1 N1 C8 174.2(2) . . . . ?
O3 U1 N1 C1 142.3(2) . . . . ?
O1 U1 N1 C1 -32.2(2) . . . . ?
O2 U1 N1 C1 -128.0(2) . . . . ?
Te1B U1 N1 C1 106.8(5) . . . . ?
Te2B U1 N1 C1 50.5(2) . . . . ?
Te2A U1 N1 C1 49.1(2) . . . . ?
O3 U1 N1 C15 28.2(2) . . . . ?
O1 U1 N1 C15 -146.2(3) . . . . ?
O2 U1 N1 C15 118.0(3) . . . . ?
Te1B U1 N1 C15 -7.2(6) . . . . ?
Te2B U1 N1 C15 -63.5(2) . . . . ?
Te2A U1 N1 C15 -64.9(2) . . . . ?
O4 U2B N2 C62 -91.5(3) . . . . ?
O5B U2B N2 C62 -2.8(3) . . . . ?
O6 U2B N2 C62 98.7(3) . . . . ?
Te1B U2B N2 C62 176.2(3) . . . . ?
O4 U2B N2 C69 144.6(3) . . . . ?
O5B U2B N2 C69 -126.7(3) . . . . ?
O6 U2B N2 C69 -25.1(3) . . . . ?
Te1B U2B N2 C69 52.4(3) . . . . ?
O4 U2B N2 C55 29.0(3) . . . . ?
O5B U2B N2 C55 117.7(3) . . . . ?
O6 U2B N2 C55 -140.7(3) . . . . ?
Te1B U2B N2 C55 -63.2(3) . . . . ?
O4 U2B N2 U2A 132.84(11) . . . . ?
O5B U2B N2 U2A -138.50(17) . . . . ?
O6 U2B N2 U2A -36.91(14) . . . . ?
Te1B U2B N2 U2A 40.59(8) . . . . ?
O6 U2A N2 C62 89.5(4) . . . . ?
O5A U2A N2 C62 9.7(4) . . . . ?
O4 U2A N2 C62 -87.7(4) . . . . ?
Te1A U2A N2 C62 178.5(3) . . . . ?
Te2A U2A N2 C62 -65.5(5) . . . . ?
O6 U2A N2 C69 -32.1(3) . . . . ?
O5A U2A N2 C69 -111.8(3) . . . . ?
O4 U2A N2 C69 150.8(3) . . . . ?
Te1A U2A N2 C69 56.9(3) . . . . ?
Te2A U2A N2 C69 172.9(3) . . . . ?
O6 U2A N2 C55 -144.1(3) . . . . ?
O5A U2A N2 C55 136.2(3) . . . . ?
O4 U2A N2 C55 38.8(3) . . . . ?
Te1A U2A N2 C55 -55.1(3) . . . . ?
Te2A U2A N2 C55 60.9(5) . . . . ?
O6 U2A N2 U2B 136.78(16) . . . . ?
O5A U2A N2 U2B 57.04(17) . . . . ?
O4 U2A N2 U2B -40.36(10) . . . . ?
Te1A U2A N2 U2B -134.20(8) . . . . ?
Te2A U2A N2 U2B -18.2(4) . . . . ?
C8 N1 C1 C2 -62.3(4) . . . . ?
C15 N1 C1 C2 179.8(3) . . . . ?
U1 N1 C1 C2 63.7(4) . . . . ?
N1 C1 C2 C7 131.9(4) . . . . ?
N1 C1 C2 C3 -54.6(5) . . . . ?
U1 O1 C3 C4 -163.0(3) . . . . ?
U1 O1 C3 C2 16.0(7) . . . . ?
C7 C2 C3 O1 -176.4(4) . . . . ?
C1 C2 C3 O1 10.1(6) . . . . ?
C7 C2 C3 C4 2.6(6) . . . . ?
C1 C2 C3 C4 -170.9(4) . . . . ?
O1 C3 C4 C5 176.8(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
O1 C3 C4 C22 0.3(6) . . . . ?
C2 C3 C4 C22 -178.6(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C22 C4 C5 C6 176.5(4) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C4 C5 C6 C32 -177.6(4) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C32 C6 C7 C2 178.1(4) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C1 C2 C7 C6 173.0(4) . . . . ?
C1 N1 C8 C9 79.9(4) . . . . ?
C15 N1 C8 C9 -165.0(3) . . . . ?
U1 N1 C8 C9 -45.0(4) . . . . ?
N1 C8 C9 C14 -121.5(4) . . . . ?
N1 C8 C9 C10 65.7(5) . . . . ?
U1 O2 C10 C9 -58.2(5) . . . . ?
U1 O2 C10 C11 122.6(4) . . . . ?
C14 C9 C10 O2 174.8(4) . . . . ?
C8 C9 C10 O2 -12.4(6) . . . . ?
C14 C9 C10 C11 -6.0(6) . . . . ?
C8 C9 C10 C11 166.9(4) . . . . ?
O2 C10 C11 C12 -174.9(4) . . . . ?
C9 C10 C11 C12 5.9(6) . . . . ?
O2 C10 C11 C33 7.8(6) . . . . ?
C9 C10 C11 C33 -171.4(4) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C33 C11 C12 C13 176.2(4) . . . . ?
C11 C12 C13 C14 -3.6(7) . . . . ?
C11 C12 C13 C43 178.8(5) . . . . ?
C12 C13 C14 C9 3.6(7) . . . . ?
C43 C13 C14 C9 -178.8(5) . . . . ?
C10 C9 C14 C13 1.1(7) . . . . ?
C8 C9 C14 C13 -171.7(4) . . . . ?
C8 N1 C15 C16 55.6(4) . . . . ?
C1 N1 C15 C16 174.7(3) . . . . ?
U1 N1 C15 C16 -67.3(4) . . . . ?
N1 C15 C16 C21 -126.4(4) . . . . ?
N1 C15 C16 C17 58.7(5) . . . . ?
U1 O3 C17 C16 -42.2(6) . . . . ?
U1 O3 C17 C18 138.2(3) . . . . ?
C21 C16 C17 O3 -176.1(4) . . . . ?
C15 C16 C17 O3 -1.4(6) . . . . ?
C21 C16 C17 C18 3.5(7) . . . . ?
C15 C16 C17 C18 178.3(4) . . . . ?
O3 C17 C18 C19 174.4(4) . . . . ?
C16 C17 C18 C19 -5.2(6) . . . . ?
O3 C17 C18 C44 -7.1(6) . . . . ?
C16 C17 C18 C44 173.3(4) . . . . ?
C17 C18 C19 C20 2.2(8) . . . . ?
C44 C18 C19 C20 -176.3(5) . . . . ?
C18 C19 C20 C21 2.6(10) . . . . ?
C18 C19 C20 C54 -179.4(6) . . . . ?
C19 C20 C21 C16 -4.6(9) . . . . ?
C54 C20 C21 C16 177.5(6) . . . . ?
C17 C16 C21 C20 1.6(8) . . . . ?
C15 C16 C21 C20 -173.2(5) . . . . ?
C5 C4 C22 C27 132.5(4) . . . . ?
C3 C4 C22 C27 -51.1(5) . . . . ?
C5 C4 C22 C26 -106.5(4) . . . . ?
C3 C4 C22 C26 69.9(5) . . . . ?
C5 C4 C22 C30 11.6(5) . . . . ?
C3 C4 C22 C30 -172.1(4) . . . . ?
C31 C23 C26 C22 59.7(5) . . . . ?
C28 C23 C26 C22 -60.5(6) . . . . ?
C4 C22 C26 C23 -179.9(4) . . . . ?
C27 C22 C26 C23 -57.3(5) . . . . ?
C30 C22 C26 C23 58.8(5) . . . . ?
C4 C22 C27 C25 175.5(4) . . . . ?
C26 C22 C27 C25 55.3(5) . . . . ?
C30 C22 C27 C25 -60.8(5) . . . . ?
C31 C25 C27 C22 -56.9(6) . . . . ?
C29 C25 C27 C22 63.9(6) . . . . ?
C29 C24 C28 C23 59.7(6) . . . . ?
C30 C24 C28 C23 -60.8(6) . . . . ?
C31 C23 C28 C24 -59.1(6) . . . . ?
C26 C23 C28 C24 60.8(6) . . . . ?
C28 C24 C29 C25 -58.4(6) . . . . ?
C30 C24 C29 C25 61.2(6) . . . . ?
C31 C25 C29 C24 58.0(6) . . . . ?
C27 C25 C29 C24 -62.6(6) . . . . ?
C28 C24 C30 C22 61.0(5) . . . . ?
C29 C24 C30 C22 -59.6(5) . . . . ?
C4 C22 C30 C24 -178.1(4) . . . . ?
C27 C22 C30 C24 58.3(5) . . . . ?
C26 C22 C30 C24 -59.4(5) . . . . ?
C28 C23 C31 C25 58.9(6) . . . . ?
C26 C23 C31 C25 -60.9(5) . . . . ?
C29 C25 C31 C23 -59.0(6) . . . . ?
C27 C25 C31 C23 59.8(6) . . . . ?
C12 C11 C33 C37 117.9(5) . . . . ?
C10 C11 C33 C37 -65.0(5) . . . . ?
C12 C11 C33 C38 -2.2(6) . . . . ?
C10 C11 C33 C38 174.9(4) . . . . ?
C12 C11 C33 C41 -121.3(4) . . . . ?
C10 C11 C33 C41 55.8(5) . . . . ?
C39 C34 C37 C33 -59.2(6) . . . . ?
C42 C34 C37 C33 60.3(5) . . . . ?
C11 C33 C37 C34 178.3(4) . . . . ?
C38 C33 C37 C34 -58.7(5) . . . . ?
C41 C33 C37 C34 56.5(5) . . . . ?
C42 C36 C38 C33 -60.8(5) . . . . ?
C40 C36 C38 C33 59.4(6) . . . . ?
C11 C33 C38 C36 -178.5(4) . . . . ?
C37 C33 C38 C36 58.4(5) . . . . ?
C41 C33 C38 C36 -57.7(6) . . . . ?
C37 C34 C39 C35 60.1(6) . . . . ?
C42 C34 C39 C35 -58.6(6) . . . . ?
C41 C35 C39 C34 -60.8(5) . . . . ?
C40 C35 C39 C34 59.6(5) . . . . ?
C41 C35 C40 C36 60.1(7) . . . . ?
C39 C35 C40 C36 -60.5(6) . . . . ?
C42 C36 C40 C35 61.2(6) . . . . ?
C38 C36 C40 C35 -59.1(7) . . . . ?
C40 C35 C41 C33 -61.2(5) . . . . ?
C39 C35 C41 C33 59.3(5) . . . . ?
C11 C33 C41 C35 -179.4(4) . . . . ?
C37 C33 C41 C35 -56.3(5) . . . . ?
C38 C33 C41 C35 58.7(5) . . . . ?
C40 C36 C42 C34 -60.4(6) . . . . ?
C38 C36 C42 C34 60.3(5) . . . . ?
C39 C34 C42 C36 59.4(6) . . . . ?
C37 C34 C42 C36 -59.7(6) . . . . ?
C19 C18 C44 C49 115.2(5) . . . . ?
C17 C18 C44 C49 -63.2(5) . . . . ?
C19 C18 C44 C48 -122.8(5) . . . . ?
C17 C18 C44 C48 58.7(6) . . . . ?
C19 C18 C44 C52 -2.4(6) . . . . ?
C17 C18 C44 C52 179.1(4) . . . . ?
C18 C44 C48 C45 -178.5(4) . . . . ?
C49 C44 C48 C45 -56.0(5) . . . . ?
C52 C44 C48 C45 59.1(6) . . . . ?
C53 C45 C48 C44 57.9(6) . . . . ?
C50 C45 C48 C44 -62.1(6) . . . . ?
C18 C44 C49 C47 -179.1(4) . . . . ?
C48 C44 C49 C47 57.2(5) . . . . ?
C52 C44 C49 C47 -58.6(5) . . . . ?
C53 C47 C49 C44 -59.1(5) . . . . ?
C51 C47 C49 C44 60.6(5) . . . . ?
C53 C45 C50 C46 -59.6(6) . . . . ?
C48 C45 C50 C46 61.2(6) . . . . ?
C51 C46 C50 C45 60.0(6) . . . . ?
C52 C46 C50 C45 -59.4(6) . . . . ?
C50 C46 C51 C47 -59.6(6) . . . . ?
C52 C46 C51 C47 60.2(6) . . . . ?
C53 C47 C51 C46 59.6(6) . . . . ?
C49 C47 C51 C46 -60.0(6) . . . . ?
C51 C46 C52 C44 -61.8(6) . . . . ?
C50 C46 C52 C44 58.1(6) . . . . ?
C18 C44 C52 C46 179.6(4) . . . . ?
C49 C44 C52 C46 59.6(5) . . . . ?
C48 C44 C52 C46 -57.3(5) . . . . ?
C50 C45 C53 C47 60.2(6) . . . . ?
C48 C45 C53 C47 -59.5(6) . . . . ?
C51 C47 C53 C45 -60.3(5) . . . . ?
C49 C47 C53 C45 59.6(5) . . . . ?
C62 N2 C55 C56 52.5(5) . . . . ?
C69 N2 C55 C56 172.8(4) . . . . ?
U2B N2 C55 C56 -66.5(4) . . . . ?
U2A N2 C55 C56 -76.5(4) . . . . ?
N2 C55 C56 C61 -123.8(4) . . . . ?
N2 C55 C56 C57 59.2(5) . . . . ?
U2B O4 C57 C56 -39.2(6) . . . . ?
U2A O4 C57 C56 -25.4(6) . . . . ?
U2B O4 C57 C58 139.4(4) . . . . ?
U2A O4 C57 C58 153.2(3) . . . . ?
C61 C56 C57 O4 179.6(3) . . . . ?
C55 C56 C57 O4 -3.5(5) . . . . ?
C61 C56 C57 C58 0.9(6) . . . . ?
C55 C56 C57 C58 177.8(4) . . . . ?
O4 C57 C58 C59 179.9(3) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
O4 C57 C58 C76 -4.5(6) . . . . ?
C56 C57 C58 C76 174.1(4) . . . . ?
C57 C58 C59 C60 0.9(6) . . . . ?
C76 C58 C59 C60 -174.8(4) . . . . ?
C58 C59 C60 C61 0.3(7) . . . . ?
C58 C59 C60 C86 178.4(4) . . . . ?
C59 C60 C61 C56 -0.9(7) . . . . ?
C86 C60 C61 C56 -179.1(4) . . . . ?
C57 C56 C61 C60 0.4(6) . . . . ?
C55 C56 C61 C60 -176.6(4) . . . . ?
C69 N2 C62 C63A 152.0(6) . . . . ?
C55 N2 C62 C63A -90.7(6) . . . . ?
U2B N2 C62 C63A 26.4(7) . . . . ?
U2A N2 C62 C63A 34.0(7) . . . . ?
C69 N2 C62 C63B 88.1(5) . . . . ?
C55 N2 C62 C63B -154.5(5) . . . . ?
U2B N2 C62 C63B -37.4(6) . . . . ?
U2A N2 C62 C63B -29.8(6) . . . . ?
N2 C62 C63A C68A 131.0(6) . . . . ?
C63B C62 C63A C68A -116.9(7) . . . . ?
N2 C62 C63A C64A -58.0(10) . . . . ?
C63B C62 C63A C64A 54.2(7) . . . . ?
U2A O5A C64A C63A 52.9(9) . . . . ?
U2A O5A C64A C65A -129.7(6) . . . . ?
C62 C63A C64A O5A 15.2(11) . . . . ?
C68A C63A C64A O5A -174.1(6) . . . . ?
C62 C63A C64A C65A -162.2(7) . . . . ?
C68A C63A C64A C65A 8.5(11) . . . . ?
O5A C64A C65A C66A 175.8(6) . . . . ?
C63A C64A C65A C66A -6.9(10) . . . . ?
O5A C64A C65A C87A -6.2(11) . . . . ?
C63A C64A C65A C87A 171.0(7) . . . . ?
C64A C65A C66A C67A 0.1(11) . . . . ?
C87A C65A C66A C67A -177.9(7) . . . . ?
C65A C66A C67A C68A 4.9(12) . . . . ?
C65A C66A C67A C97A -175.3(9) . . . . ?
C66A C67A C68A C63A -3.3(10) . . . . ?
C97A C67A C68A C63A 176.9(9) . . . . ?
C62 C63A C68A C67A 168.6(6) . . . . ?
C64A C63A C68A C67A -3.1(10) . . . . ?
C63A C62 C63B C68B 128.4(7) . . . . ?
N2 C62 C63B C68B -126.8(6) . . . . ?
C63A C62 C63B C64B -50.4(5) . . . . ?
N2 C62 C63B C64B 54.4(7) . . . . ?
U2B O5B C64B C63B -51.8(5) . . . . ?
U2B O5B C64B C65B 122.8(3) . . . . ?
C68B C63B C64B O5B 175.5(6) . . . . ?
C62 C63B C64B O5B -5.7(4) . . . . ?
C68B C63B C64B C65B 0.7(5) . . . . ?
C62 C63B C64B C65B 179.5(4) . . . . ?
O5B C64B C65B C66B -174.4(3) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
O5B C64B C65B C87B 14.3(5) . . . . ?
C63B C64B C65B C87B -171.3(4) . . . . ?
C64B C65B C66B C67B 4.1(5) . . . . ?
C87B C65B C66B C67B 175.6(7) . . . . ?
C65B C66B C67B C68B -8.7(10) . . . . ?
C65B C66B C67B C97B 176.3(8) . . . . ?
C64B C63B C68B C67B -5.8(11) . . . . ?
C62 C63B C68B C67B 175.3(8) . . . . ?
C66B C67B C68B C63B 9.7(13) . . . . ?
C97B C67B C68B C63B -175.5(9) . . . . ?
C62 N2 C69 C70 -55.6(5) . . . . ?
C55 N2 C69 C70 -176.6(4) . . . . ?
U2B N2 C69 C70 67.6(5) . . . . ?
U2A N2 C69 C70 69.6(4) . . . . ?
N2 C69 C70 C75 120.7(6) . . . . ?
N2 C69 C70 C71 -61.7(8) . . . . ?
U2A O6 C71 C72 -146.2(5) . . . . ?
U2B O6 C71 C72 -136.8(5) . . . . ?
U2A O6 C71 C70 32.9(10) . . . . ?
U2B O6 C71 C70 42.3(8) . . . . ?
C75 C70 C71 O6 -177.5(5) . . . . ?
C69 C70 C71 O6 4.9(9) . . . . ?
C75 C70 C71 C72 1.6(9) . . . . ?
C69 C70 C71 C72 -175.9(6) . . . . ?
O6 C71 C72 C73 177.1(6) . . . . ?
C70 C71 C72 C73 -2.0(9) . . . . ?
O6 C71 C72 C98 -3.6(9) . . . . ?
C70 C71 C72 C98 177.3(5) . . . . ?
C71 C72 C73 C74 0.3(9) . . . . ?
C98 C72 C73 C74 -178.9(6) . . . . ?
C72 C73 C74 C75 1.6(10) . . . . ?
C72 C73 C74 C108 -177.5(6) . . . . ?
C73 C74 C75 C70 -2.0(9) . . . . ?
C108 C74 C75 C70 177.1(6) . . . . ?
C71 C70 C75 C74 0.5(9) . . . . ?
C69 C70 C75 C74 178.1(6) . . . . ?
C59 C58 C76 C84 -11.1(5) . . . . ?
C57 C58 C76 C84 173.6(4) . . . . ?
C59 C58 C76 C81 107.8(4) . . . . ?
C57 C58 C76 C81 -67.5(5) . . . . ?
C59 C58 C76 C80 -131.6(4) . . . . ?
C57 C58 C76 C80 53.1(5) . . . . ?
C85 C77 C80 C76 57.7(5) . . . . ?
C82 C77 C80 C76 -62.7(5) . . . . ?
C58 C76 C80 C77 -176.9(4) . . . . ?
C84 C76 C80 C77 59.4(5) . . . . ?
C81 C76 C80 C77 -56.1(5) . . . . ?
C85 C79 C81 C76 -60.5(4) . . . . ?
C83 C79 C81 C76 59.3(5) . . . . ?
C58 C76 C81 C79 -179.6(3) . . . . ?
C84 C76 C81 C79 -57.5(4) . . . . ?
C80 C76 C81 C79 57.7(4) . . . . ?
C83 C78 C82 C77 60.1(5) . . . . ?
C84 C78 C82 C77 -59.6(5) . . . . ?
C85 C77 C82 C78 -59.4(5) . . . . ?
C80 C77 C82 C78 61.2(5) . . . . ?
C82 C78 C83 C79 -61.3(5) . . . . ?
C84 C78 C83 C79 59.3(4) . . . . ?
C85 C79 C83 C78 61.0(4) . . . . ?
C81 C79 C83 C78 -59.5(5) . . . . ?
C83 C78 C84 C76 -60.8(4) . . . . ?
C82 C78 C84 C76 59.3(5) . . . . ?
C58 C76 C84 C78 178.8(3) . . . . ?
C81 C76 C84 C78 58.9(4) . . . . ?
C80 C76 C84 C78 -57.6(4) . . . . ?
C81 C79 C85 C77 60.5(5) . . . . ?
C83 C79 C85 C77 -60.1(4) . . . . ?
C82 C77 C85 C79 60.2(5) . . . . ?
C80 C77 C85 C79 -59.4(5) . . . . ?
C64A C65A C87A C91A -56.1(9) . . . . ?
C66A C65A C87A C91A 121.7(7) . . . . ?
C64A C65A C87A C95A -176.6(7) . . . . ?
C66A C65A C87A C95A 1.2(10) . . . . ?
C64A C65A C87A C92A 63.9(9) . . . . ?
C66A C65A C87A C92A -118.3(8) . . . . ?
C65A C87A C91A C88A 178.0(6) . . . . ?
C95A C87A C91A C88A -58.7(8) . . . . ?
C92A C87A C91A C88A 57.3(8) . . . . ?
C96A C88A C91A C87A -58.9(9) . . . . ?
C93A C88A C91A C87A 49.0(9) . . . . ?
C94A C90A C92A C87A -61.4(9) . . . . ?
C96A C90A C92A C87A 60.1(8) . . . . ?
C91A C87A C92A C90A -57.4(8) . . . . ?
C65A C87A C92A C90A -178.1(6) . . . . ?
C95A C87A C92A C90A 59.1(8) . . . . ?
C95A C89A C93A C88A 42.7(12) . . . . ?
C94A C89A C93A C88A -77.1(9) . . . . ?
C91A C88A C93A C89A -39.9(11) . . . . ?
C96A C88A C93A C89A 74.7(9) . . . . ?
C96A C90A C94A C89A -59.9(9) . . . . ?
C92A C90A C94A C89A 60.9(9) . . . . ?
C93A C89A C94A C90A 66.8(9) . . . . ?
C95A C89A C94A C90A -60.9(9) . . . . ?
C93A C89A C95A C87A -53.7(12) . . . . ?
C94A C89A C95A C87A 61.7(8) . . . . ?
C91A C87A C95A C89A 57.3(8) . . . . ?
C65A C87A C95A C89A 179.0(7) . . . . ?
C92A C87A C95A C89A -59.8(8) . . . . ?
C94A C90A C96A C88A 59.8(9) . . . . ?
C92A C90A C96A C88A -61.5(9) . . . . ?
C91A C88A C96A C90A 60.2(9) . . . . ?
C93A C88A C96A C90A -57.3(8) . . . . ?
C66B C65B C87B C91B -115.9(6) . . . . ?
C64B C65B C87B C91B 55.5(7) . . . . ?
C66B C65B C87B C92B 122.1(6) . . . . ?
C64B C65B C87B C92B -66.5(7) . . . . ?
C66B C65B C87B C95B 4.2(8) . . . . ?
C64B C65B C87B C95B 175.5(5) . . . . ?
C93B C88B C91B C87B -61.8(10) . . . . ?
C96B C88B C91B C87B 59.3(10) . . . . ?
C92B C87B C91B C88B -55.9(10) . . . . ?
C95B C87B C91B C88B 58.0(10) . . . . ?
C65B C87B C91B C88B -179.1(7) . . . . ?
C96B C90B C92B C87B -57.1(13) . . . . ?
C94B C90B C92B C87B 61.4(11) . . . . ?
C91B C87B C92B C90B 55.2(11) . . . . ?
C95B C87B C92B C90B -60.0(11) . . . . ?
C65B C87B C92B C90B 178.1(8) . . . . ?
C91B C88B C93B C89B 51.5(11) . . . . ?
C96B C88B C93B C89B -69.7(11) . . . . ?
C95B C89B C93B C88B -47.3(13) . . . . ?
C94B C89B C93B C88B 67.9(10) . . . . ?
C92B C90B C94B C89B -48.0(12) . . . . ?
C96B C90B C94B C89B 71.7(11) . . . . ?
C95B C89B C94B C90B 43.8(13) . . . . ?
C93B C89B C94B C90B -69.1(10) . . . . ?
C94B C89B C95B C87B -49.6(14) . . . . ?
C93B C89B C95B C87B 51.0(14) . . . . ?
C91B C87B C95B C89B -58.6(13) . . . . ?
C92B C87B C95B C89B 57.9(13) . . . . ?
C65B C87B C95B C89B 179.3(10) . . . . ?
C92B C90B C96B C88B 58.8(12) . . . . ?
C94B C90B C96B C88B -60.1(11) . . . . ?
C93B C88B C96B C90B 60.9(10) . . . . ?
C91B C88B C96B C90B -60.2(10) . . . . ?
C73 C72 C98 C102 -112.4(6) . . . . ?
C71 C72 C98 C102 68.4(7) . . . . ?
C73 C72 C98 C103 125.1(6) . . . . ?
C71 C72 C98 C103 -54.1(7) . . . . ?
C73 C72 C98 C106 7.3(7) . . . . ?
C71 C72 C98 C106 -171.9(5) . . . . ?
C103 C98 C102 C99 -55.2(6) . . . . ?
C72 C98 C102 C99 -178.7(5) . . . . ?
C106 C98 C102 C99 58.9(7) . . . . ?
C107 C99 C102 C98 57.4(7) . . . . ?
C104 C99 C102 C98 -62.4(7) . . . . ?
C102 C98 C103 C101 56.4(6) . . . . ?
C72 C98 C103 C101 179.1(5) . . . . ?
C106 C98 C103 C101 -59.2(6) . . . . ?
C107 C101 C103 C98 -58.9(7) . . . . ?
C105 C101 C103 C98 61.5(8) . . . . ?
C105 C100 C104 C99 56.7(7) . . . . ?
C106 C100 C104 C99 -62.2(7) . . . . ?
C107 C99 C104 C100 -55.0(7) . . . . ?
C102 C99 C104 C100 63.0(7) . . . . ?
C107 C101 C105 C100 58.0(8) . . . . ?
C103 C101 C105 C100 -60.6(8) . . . . ?
C104 C100 C105 C101 -58.6(7) . . . . ?
C106 C100 C105 C101 60.1(7) . . . . ?
C105 C100 C106 C98 -60.8(6) . . . . ?
C104 C100 C106 C98 59.3(6) . . . . ?
C102 C98 C106 C100 -57.6(6) . . . . ?
C103 C98 C106 C100 59.6(6) . . . . ?
C72 C98 C106 C100 -178.9(4) . . . . ?
C105 C101 C107 C99 -56.7(7) . . . . ?
C103 C101 C107 C99 62.7(7) . . . . ?
C104 C99 C107 C101 55.3(7) . . . . ?
C102 C99 C107 C101 -61.7(7) . . . . ?
C206 C201 C202 C203 -0.3(9) . . . . ?
C201 C202 C203 C204 0.4(9) . . . . ?
C202 C203 C204 C205 -0.5(9) . . . . ?
C203 C204 C205 C206 0.6(9) . . . . ?
C202 C201 C206 C205 0.4(10) . . . . ?
C204 C205 C206 C201 -0.5(10) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C403 C401 C402 C403 -0.1(10) 2_656 . . . ?
C401 C402 C403 C401 0.1(10) . . . 2_656 ?
C506 C501 C502 C503 0.0 . . . . ?
C501 C502 C503 C504 0.0 . . . . ?
C502 C503 C504 C505 0.0 . . . . ?
C503 C504 C505 C506 0.0 . . . . ?
C504 C505 C506 C501 0.0 . . . . ?
C502 C501 C506 C505 0.0 . . . . ?
C606 C601 C602 C603 0.0 . . . . ?
C601 C602 C603 C604 0.0 . . . . ?
C602 C603 C604 C605 0.0 . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C604 C605 C606 C601 0.0 . . . . ?
C602 C601 C606 C605 0.0 . . . . ?
C706 C701 C702 C703 0.0 . . . . ?
C701 C702 C703 C704 0.0 . . . . ?
C702 C703 C704 C705 0.0 . . . . ?
C703 C704 C705 C706 0.0 . . . . ?
C704 C705 C706 C701 0.0 . . . . ?
C702 C701 C706 C705 0.0 . . . . ?
C806 C801 C802 C803 0.0 . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C806 0.0 . . . . ?
C804 C805 C806 C801 0.0 . . . . ?
C802 C801 C806 C805 0.0 . . . . ?
C811 C812 C813 C814 -85(2) . . . . ?
C812 C813 C814 C815 -55(2) . . . . ?
C813 C814 C815 C816 171.9(17) . . . . ?
C906 C901 C902 C903 0.0 . . . . ?
C901 C902 C903 C904 0.0 . . . . ?
C902 C903 C904 C905 0.0 . . . . ?
C903 C904 C905 C906 0.0 . . . . ?
C904 C905 C906 C901 0.0 . . . . ?
C902 C901 C906 C905 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.099






# start Validation Reply Form
_vrf_PLAT415_I                   
;
PROBLEM: Short Inter D-H..H-X       H10E   ..  H10X    ..       1.84 Ang.  
RESPONSE: This apparent short contact is between a hydrogen of one of the 
adamantyl groups and a hydrogen of the putative water molecule (that has 
only 0.35 occupancy).
;
_vrf_PLAT411_I                   
;
PROBLEM: Short Inter H...H Contact  H50D   ..  H94D    ..       1.95 Ang.  
RESPONSE: ...This short contact is between a benzene solvent molecule and 
a hydrogen of a disordered ligand arm of the complex molecule.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         35 Report
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH= 54.2deg. Please refer to the completeness statistics.

;
# end Validation Reply Form





# start Validation Reply Form
_vrf_PLAT910_sf1313              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 37 Report
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH=57.42deg. Please refer to the completeness statistics.
;
_vrf_PLAT971_sf1318              
;
PROBLEM: Check Calcd Residual Density 0.70A From U1 4.27 eA-3
RESPONSE: This single residual electron density maximum at a very short 
distance from the U atom is very likely caused by either truncation effects 
or a non-optimal absorption correction.
;
_vrf_PLAT415_sf1401              
;
PROBLEM: Short Inter D-H..H-X H10E .. H10X .. 1.84 Ang.
RESPONSE: This apparent short contact is between a hydrogen of one of the 
adamantyl groups and a hydrogen of the putative water molecule (that has 
only 0.35 occupancy).
;
_vrf_PLAT411_sf1401              
;
PROBLEM: Short Inter H...H Contact H50D .. H94D .. 1.95 Ang.
RESPONSE: This short contact is between a benzene solvent molecule and 
a hydrogen of a disordered ligand arm of the complex molecule.
;
_vrf_PLAT910_sf1401              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 35 Report
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH= 54.2deg. Please refer to the completeness statistics.

;
# end Validation Reply Form


#===END OF ALL DATA


_database_code_depnum_ccdc_archive 'CCDC 1020776'
