#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1515598
loop_
_publ_author_name
'Lam, Oanh P.'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Activation of elemental S, Se and Te with uranium(iii): bridging U--E--U
 (E = S, Se) and diamond-core complexes U--(E)2--U (E = O, S, Se, Te)
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1538
_journal_paper_doi               10.1039/c1sc00151e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety
'C108 H132 N2 O6 Te2 U2, 2(C12 H30 Na O6), 0.5(C4 H8 O) '
_chemical_formula_sum            'C134 H196 N2 Na2 O18.5 Te2 U2'
_chemical_formula_weight         2908.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.585(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.818(2)
_cell_length_b                   21.454(2)
_cell_length_c                   27.070(3)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     13493(2)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
φ- and ω-rotations with 1.20 ° and 264 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            82862
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         14851
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+85.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                10948
_reflns_number_total             14851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00151e.txt
_cod_data_source_block           opl0921
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.454913(9) 0.675994(9) 0.302468(8) 0.01790(7) Uani 1 1 d . . .
Te1 Te 0.583396(17) 0.696263(18) 0.315679(14) 0.02495(10) Uani 1 1 d . . .
O1 O 0.45978(17) 0.76239(17) 0.34613(14) 0.0244(9) Uani 1 1 d . . .
O2 O 0.45757(16) 0.57530(16) 0.29954(14) 0.0203(8) Uani 1 1 d . . .
O3 O 0.37240(16) 0.65763(17) 0.31401(14) 0.0218(8) Uani 1 1 d . . .
N1 N 0.48471(19) 0.6435(2) 0.40158(16) 0.0185(10) Uani 1 1 d . . .
C1 C 0.5261(3) 0.6907(3) 0.4338(2) 0.0245(13) Uani 1 1 d . . .
H1A H 0.5569 0.6955 0.4189 0.029 Uiso 1 1 calc R . .
H1B H 0.5441 0.6734 0.4698 0.029 Uiso 1 1 calc R . .
C2 C 0.5038(2) 0.7548(3) 0.4391(2) 0.0226(12) Uani 1 1 d . . .
C3 C 0.4751(2) 0.7899(3) 0.3938(2) 0.0204(12) Uani 1 1 d . . .
C4 C 0.4614(2) 0.8535(3) 0.3990(2) 0.0221(12) Uani 1 1 d . . .
C5 C 0.4749(3) 0.8762(3) 0.4509(2) 0.0343(15) Uani 1 1 d . . .
H5A H 0.4653 0.9182 0.4554 0.041 Uiso 1 1 calc R . .
C6 C 0.5016(3) 0.8405(3) 0.4957(2) 0.0418(17) Uani 1 1 d . . .
C7 C 0.5164(3) 0.7804(3) 0.4887(2) 0.0311(14) Uani 1 1 d . . .
H7A H 0.5358 0.7556 0.5189 0.037 Uiso 1 1 calc R . .
C8 C 0.5188(2) 0.5844(2) 0.4078(2) 0.0214(12) Uani 1 1 d . . .
H8A H 0.5377 0.5762 0.4461 0.026 Uiso 1 1 calc R . .
H8B H 0.5497 0.5915 0.3933 0.026 Uiso 1 1 calc R . .
C9 C 0.4865(2) 0.5263(3) 0.3825(2) 0.0213(12) Uani 1 1 d . . .
C10 C 0.4571(2) 0.5236(2) 0.3274(2) 0.0189(11) Uani 1 1 d . . .
C11 C 0.4300(3) 0.4687(3) 0.3030(2) 0.0232(12) Uani 1 1 d . . .
C12 C 0.4362(3) 0.4167(3) 0.3359(2) 0.0305(14) Uani 1 1 d . . .
H12A H 0.4190 0.3786 0.3202 0.037 Uiso 1 1 calc R . .
C13 C 0.4658(3) 0.4176(3) 0.3899(2) 0.0348(15) Uani 1 1 d . . .
C14 C 0.4894(3) 0.4736(3) 0.4126(2) 0.0269(13) Uani 1 1 d . . .
H14A H 0.5080 0.4758 0.4498 0.032 Uiso 1 1 calc R . .
C15 C 0.4357(2) 0.6340(3) 0.4203(2) 0.0237(12) Uani 1 1 d . . .
H15A H 0.4513 0.6333 0.4594 0.028 Uiso 1 1 calc R . .
H15B H 0.4193 0.5922 0.4085 0.028 Uiso 1 1 calc R . .
C16 C 0.3867(2) 0.6806(3) 0.4032(2) 0.0219(12) Uani 1 1 d . . .
C17 C 0.3532(2) 0.6842(2) 0.3489(2) 0.0191(11) Uani 1 1 d . . .
C18 C 0.2994(2) 0.7156(2) 0.3333(2) 0.0223(12) Uani 1 1 d . . .
C19 C 0.2867(3) 0.7490(3) 0.3725(2) 0.0260(13) Uani 1 1 d . . .
H19A H 0.2519 0.7722 0.3625 0.031 Uiso 1 1 calc R . .
C20 C 0.3226(3) 0.7498(3) 0.4252(2) 0.0296(14) Uani 1 1 d . . .
C21 C 0.3726(3) 0.7142(3) 0.4403(2) 0.0257(13) Uani 1 1 d . . .
H21A H 0.3971 0.7130 0.4763 0.031 Uiso 1 1 calc R . .
C22 C 0.4315(2) 0.8950(3) 0.3511(2) 0.0235(12) Uani 1 1 d . . .
C23 C 0.3986(3) 1.0043(3) 0.3182(3) 0.0354(15) Uani 1 1 d . . .
H23A H 0.3976 1.0486 0.3293 0.042 Uiso 1 1 calc R . .
C24 C 0.3386(3) 0.9131(3) 0.2754(2) 0.0334(15) Uani 1 1 d . . .
H24A H 0.2982 0.8978 0.2580 0.040 Uiso 1 1 calc R . .
C25 C 0.4311(3) 0.9330(3) 0.2622(3) 0.048(2) Uani 1 1 d . . .
H25A H 0.4515 0.9302 0.2364 0.058 Uiso 1 1 calc R . .
C26 C 0.4296(3) 0.9640(3) 0.3670(2) 0.0307(14) Uani 1 1 d . . .
H26A H 0.4091 0.9672 0.3924 0.037 Uiso 1 1 calc R . .
H26B H 0.4693 0.9796 0.3845 0.037 Uiso 1 1 calc R . .
C27 C 0.3371(3) 0.9804(3) 0.2917(3) 0.0308(14) Uani 1 1 d . . .
H27A H 0.3160 0.9838 0.3165 0.037 Uiso 1 1 calc R . .
H27B H 0.3169 1.0061 0.2602 0.037 Uiso 1 1 calc R . .
C28 C 0.3705(4) 0.9082(3) 0.2369(3) 0.049(2) Uani 1 1 d . . .
H28A H 0.3718 0.8642 0.2266 0.059 Uiso 1 1 calc R . .
H28B H 0.3499 0.9325 0.2047 0.059 Uiso 1 1 calc R . .
C29 C 0.4639(3) 0.8937(3) 0.3115(3) 0.0343(16) Uani 1 1 d . . .
H29A H 0.5032 0.9106 0.3286 0.041 Uiso 1 1 calc R . .
H29B H 0.4673 0.8501 0.3009 0.041 Uiso 1 1 calc R . .
C30 C 0.4305(3) 1.0005(3) 0.2793(3) 0.0477(19) Uani 1 1 d . . .
H30A H 0.4110 1.0270 0.2481 0.057 Uiso 1 1 calc R . .
H30B H 0.4704 1.0158 0.2962 0.057 Uiso 1 1 calc R . .
C31 C 0.3691(2) 0.8727(3) 0.3237(2) 0.0262(13) Uani 1 1 d . . .
H31A H 0.3690 0.8287 0.3127 0.031 Uiso 1 1 calc R . .
H31B H 0.3481 0.8751 0.3488 0.031 Uiso 1 1 calc R . .
C32 C 0.5139(5) 0.8679(4) 0.5503(3) 0.076(3) Uani 1 1 d . . .
H32A H 0.5541 0.8599 0.5721 0.114 Uiso 1 1 calc R . .
H32B H 0.4885 0.8487 0.5666 0.114 Uiso 1 1 calc R . .
H32C H 0.5071 0.9130 0.5473 0.114 Uiso 1 1 calc R . .
C33 C 0.3943(2) 0.4641(2) 0.2438(2) 0.0197(12) Uani 1 1 d . . .
C34 C 0.3381(3) 0.3916(3) 0.1693(2) 0.0312(14) Uani 1 1 d . . .
H34A H 0.3270 0.3471 0.1602 0.037 Uiso 1 1 calc R . .
C35 C 0.3012(3) 0.4988(3) 0.1734(2) 0.0320(14) Uani 1 1 d . . .
H35A H 0.2657 0.5246 0.1665 0.038 Uiso 1 1 calc R . .
C36 C 0.3881(3) 0.4827(3) 0.1495(2) 0.0304(14) Uani 1 1 d . . .
H36A H 0.4098 0.4984 0.1271 0.036 Uiso 1 1 calc R . .
C37 C 0.3752(3) 0.3961(3) 0.2276(2) 0.0286(14) Uani 1 1 d . . .
H37A H 0.4097 0.3695 0.2348 0.034 Uiso 1 1 calc R . .
H37B H 0.3531 0.3804 0.2492 0.034 Uiso 1 1 calc R . .
C38 C 0.2838(3) 0.4301(3) 0.1598(2) 0.0322(15) Uani 1 1 d . . .
H38A H 0.2626 0.4145 0.1821 0.039 Uiso 1 1 calc R . .
H38B H 0.2583 0.4267 0.1224 0.039 Uiso 1 1 calc R . .
C39 C 0.3346(3) 0.5228(3) 0.1399(2) 0.0329(15) Uani 1 1 d . . .
H39A H 0.3461 0.5666 0.1492 0.040 Uiso 1 1 calc R . .
H39B H 0.3101 0.5212 0.1021 0.040 Uiso 1 1 calc R . .
C40 C 0.4267(2) 0.4868(3) 0.2078(2) 0.0242(13) Uani 1 1 d . . .
H40A H 0.4393 0.5304 0.2167 0.029 Uiso 1 1 calc R . .
H40B H 0.4615 0.4608 0.2140 0.029 Uiso 1 1 calc R . .
C41 C 0.3708(3) 0.4151(3) 0.1352(2) 0.0341(15) Uani 1 1 d . . .
H41A H 0.3463 0.4121 0.0974 0.041 Uiso 1 1 calc R . .
H41B H 0.4055 0.3892 0.1410 0.041 Uiso 1 1 calc R . .
C42 C 0.3389(2) 0.5038(3) 0.2320(2) 0.0258(13) Uani 1 1 d . . .
H42A H 0.3170 0.4890 0.2541 0.031 Uiso 1 1 calc R . .
H42B H 0.3494 0.5479 0.2411 0.031 Uiso 1 1 calc R . .
C43 C 0.4727(4) 0.3581(3) 0.4222(3) 0.063(3) Uani 1 1 d . . .
H43A H 0.5138 0.3489 0.4396 0.094 Uiso 1 1 calc R . .
H43B H 0.4539 0.3235 0.3990 0.094 Uiso 1 1 calc R . .
H43C H 0.4549 0.3637 0.4490 0.094 Uiso 1 1 calc R . .
C44 C 0.2580(2) 0.7133(3) 0.2762(2) 0.0234(12) Uani 1 1 d . . .
C45 C 0.1578(3) 0.7414(3) 0.2117(3) 0.0397(17) Uani 1 1 d . . .
H45A H 0.1206 0.7617 0.2087 0.048 Uiso 1 1 calc R . .
C46 C 0.2041(3) 0.6420(3) 0.2000(2) 0.0299(14) Uani 1 1 d . . .
H46A H 0.1971 0.5974 0.1889 0.036 Uiso 1 1 calc R . .
C47 C 0.2416(3) 0.7436(3) 0.1810(3) 0.0362(16) Uani 1 1 d . . .
H47A H 0.2590 0.7657 0.1578 0.043 Uiso 1 1 calc R . .
C48 C 0.1996(3) 0.7449(3) 0.2692(3) 0.0320(14) Uani 1 1 d . . .
H48A H 0.1820 0.7243 0.2925 0.038 Uiso 1 1 calc R . .
H48B H 0.2064 0.7892 0.2800 0.038 Uiso 1 1 calc R . .
C49 C 0.1471(3) 0.6729(3) 0.1950(3) 0.0384(16) Uani 1 1 d . . .
H49A H 0.1294 0.6510 0.2178 0.046 Uiso 1 1 calc R . .
H49B H 0.1202 0.6702 0.1581 0.046 Uiso 1 1 calc R . .
C50 C 0.2310(3) 0.6756(3) 0.1646(2) 0.0361(15) Uani 1 1 d . . .
H50A H 0.2678 0.6554 0.1675 0.043 Uiso 1 1 calc R . .
H50B H 0.2049 0.6730 0.1274 0.043 Uiso 1 1 calc R . .
C51 C 0.2825(3) 0.7474(3) 0.2388(2) 0.0289(14) Uani 1 1 d . . .
H51A H 0.3200 0.7287 0.2419 0.035 Uiso 1 1 calc R . .
H51B H 0.2892 0.7917 0.2495 0.035 Uiso 1 1 calc R . .
C52 C 0.1840(3) 0.7743(3) 0.1760(3) 0.0432(18) Uani 1 1 d . . .
H52A H 0.1902 0.8188 0.1859 0.052 Uiso 1 1 calc R . .
H52B H 0.1573 0.7718 0.1389 0.052 Uiso 1 1 calc R . .
C53 C 0.2447(2) 0.6451(3) 0.2578(2) 0.0274(13) Uani 1 1 d . . .
H53A H 0.2811 0.6231 0.2617 0.033 Uiso 1 1 calc R . .
H53B H 0.2266 0.6237 0.2805 0.033 Uiso 1 1 calc R . .
C54 C 0.3073(3) 0.7893(4) 0.4650(3) 0.0485(19) Uani 1 1 d . . .
H54A H 0.2696 0.8088 0.4478 0.073 Uiso 1 1 calc R . .
H54B H 0.3365 0.8218 0.4789 0.073 Uiso 1 1 calc R . .
H54C H 0.3060 0.7628 0.4941 0.073 Uiso 1 1 calc R . .
Na1 Na 0.27696(11) 0.96232(11) 0.05337(10) 0.0382(6) Uani 1 1 d . . .
O4 O 0.2174(3) 0.9286(5) 0.1022(3) 0.061(2) Uani 0.706(5) 1 d PD A 1
O5 O 0.2074(5) 0.8884(5) 0.0023(4) 0.054(3) Uani 0.706(5) 1 d PD A 1
C55 C 0.2092(8) 0.9642(8) 0.1437(6) 0.079(5) Uani 0.706(5) 1 d PD A 1
H55A H 0.2447 0.9868 0.1630 0.119 Uiso 0.706(5) 1 calc PR A 1
H55B H 0.1995 0.9362 0.1679 0.119 Uiso 0.706(5) 1 calc PR A 1
H55C H 0.1778 0.9941 0.1286 0.119 Uiso 0.706(5) 1 calc PR A 1
C56 C 0.1693(5) 0.8937(7) 0.0712(5) 0.076(4) Uani 0.706(5) 1 d PD A 1
H56A H 0.1381 0.9221 0.0504 0.091 Uiso 0.706(5) 1 calc PR A 1
H56B H 0.1547 0.8681 0.0942 0.091 Uiso 0.706(5) 1 calc PR A 1
C57 C 0.1865(5) 0.8524(6) 0.0348(5) 0.069(4) Uani 0.706(5) 1 d PD A 1
H57A H 0.2166 0.8229 0.0557 0.082 Uiso 0.706(5) 1 calc PR A 1
H57B H 0.1528 0.8278 0.0128 0.082 Uiso 0.706(5) 1 calc PR A 1
C58 C 0.2141(7) 0.8533(6) -0.0390(5) 0.076(4) Uani 0.706(5) 1 d PD A 1
H58A H 0.2288 0.8802 -0.0607 0.114 Uiso 0.706(5) 1 calc PR A 1
H58B H 0.1768 0.8359 -0.0608 0.114 Uiso 0.706(5) 1 calc PR A 1
H58C H 0.2414 0.8193 -0.0242 0.114 Uiso 0.706(5) 1 calc PR A 1
O6 O 0.3533(4) 0.8891(4) 0.0739(3) 0.052(2) Uani 0.706(5) 1 d P A 1
O7 O 0.3300(4) 0.9754(6) -0.0036(5) 0.047(3) Uani 0.706(5) 1 d P A 1
C59 C 0.3601(7) 0.8349(5) 0.1055(5) 0.064(4) Uani 0.706(5) 1 d P A 1
H59A H 0.3435 0.8422 0.1329 0.095 Uiso 0.706(5) 1 calc PR A 1
H59B H 0.4012 0.8252 0.1220 0.095 Uiso 0.706(5) 1 calc PR A 1
H59C H 0.3404 0.7998 0.0833 0.095 Uiso 0.706(5) 1 calc PR A 1
C60 C 0.3765(5) 0.8812(6) 0.0341(5) 0.066(4) Uani 0.706(5) 1 d P A 1
H60A H 0.3517 0.8524 0.0070 0.079 Uiso 0.706(5) 1 calc PR A 1
H60B H 0.4150 0.8620 0.0494 0.079 Uiso 0.706(5) 1 calc PR A 1
C61 C 0.3814(5) 0.9404(6) 0.0090(5) 0.062(3) Uani 0.706(5) 1 d P A 1
H61A H 0.4139 0.9648 0.0331 0.074 Uiso 0.706(5) 1 calc PR A 1
H61B H 0.3896 0.9320 -0.0236 0.074 Uiso 0.706(5) 1 calc PR A 1
C62 C 0.3308(6) 1.0303(7) -0.0305(5) 0.077(5) Uani 0.706(5) 1 d P A 1
H62A H 0.2941 1.0522 -0.0380 0.116 Uiso 0.706(5) 1 calc PR A 1
H62B H 0.3365 1.0206 -0.0637 0.116 Uiso 0.706(5) 1 calc PR A 1
H62C H 0.3623 1.0568 -0.0087 0.116 Uiso 0.706(5) 1 calc PR A 1
O8 O 0.3282(4) 1.0422(4) 0.1102(4) 0.058(2) Uani 0.706(5) 1 d P A 1
O9 O 0.2229(5) 1.0568(5) 0.0326(4) 0.057(3) Uani 0.706(5) 1 d P A 1
C63 C 0.3908(5) 1.0414(7) 0.1313(6) 0.068(4) Uani 0.706(5) 1 d P A 1
H63A H 0.4042 0.9994 0.1438 0.102 Uiso 0.706(5) 1 calc PR A 1
H63B H 0.4047 1.0709 0.1607 0.102 Uiso 0.706(5) 1 calc PR A 1
H63C H 0.4056 1.0534 0.1035 0.102 Uiso 0.706(5) 1 calc PR A 1
C64 C 0.3037(8) 1.1030(5) 0.0903(6) 0.091(5) Uani 0.706(5) 1 d P A 1
H64A H 0.3142 1.1150 0.0596 0.109 Uiso 0.706(5) 1 calc PR A 1
H64B H 0.3186 1.1351 0.1181 0.109 Uiso 0.706(5) 1 calc PR A 1
C65 C 0.2378(7) 1.0975(7) 0.0740(6) 0.099(6) Uani 0.706(5) 1 d P A 1
H65A H 0.2269 1.0811 0.1033 0.118 Uiso 0.706(5) 1 calc PR A 1
H65B H 0.2190 1.1385 0.0630 0.118 Uiso 0.706(5) 1 calc PR A 1
C66 C 0.1616(7) 1.0518(7) 0.0071(5) 0.078(5) Uani 0.706(5) 1 d P A 1
H66A H 0.1529 1.0222 -0.0223 0.117 Uiso 0.706(5) 1 calc PR A 1
H66B H 0.1457 1.0928 -0.0064 0.117 Uiso 0.706(5) 1 calc PR A 1
H66C H 0.1445 1.0371 0.0325 0.117 Uiso 0.706(5) 1 calc PR A 1
O4A O 0.2065(16) 1.0422(13) 0.0183(13) 0.081(7) Uani 0.294(5) 1 d PDU A 2
O5A O 0.2195(10) 0.9708(11) 0.1049(9) 0.077(6) Uani 0.294(5) 1 d PDU A 2
C55A C 0.2218(15) 1.1051(13) 0.0139(13) 0.082(8) Uani 0.294(5) 1 d PDU A 2
H55D H 0.2548 1.1064 0.0021 0.123 Uiso 0.294(5) 1 calc PR A 2
H55E H 0.2318 1.1256 0.0483 0.123 Uiso 0.294(5) 1 calc PR A 2
H55F H 0.1891 1.1267 -0.0118 0.123 Uiso 0.294(5) 1 calc PR A 2
C56A C 0.1573(12) 1.0311(16) 0.0319(11) 0.092(7) Uani 0.294(5) 1 d PDU A 2
H56C H 0.1344 0.9968 0.0100 0.110 Uiso 0.294(5) 1 calc PR A 2
H56D H 0.1329 1.0690 0.0246 0.110 Uiso 0.294(5) 1 calc PR A 2
C57A C 0.1742(13) 1.0142(14) 0.0894(11) 0.084(6) Uani 0.294(5) 1 d PDU A 2
H57C H 0.1861 1.0524 0.1110 0.101 Uiso 0.294(5) 1 calc PR A 2
H57D H 0.1405 0.9965 0.0958 0.101 Uiso 0.294(5) 1 calc PR A 2
C58A C 0.219(2) 0.9332(18) 0.1467(17) 0.080(10) Uani 0.294(5) 1 d PDU A 2
H58D H 0.2516 0.9043 0.1560 0.119 Uiso 0.294(5) 1 calc PR A 2
H58E H 0.1830 0.9095 0.1362 0.119 Uiso 0.294(5) 1 calc PR A 2
H58F H 0.2221 0.9594 0.1773 0.119 Uiso 0.294(5) 1 calc PR A 2
O6A O 0.2280(10) 0.8749(13) 0.0083(13) 0.060(6) Uani 0.294(5) 1 d PDU A 2
O7A O 0.3311(7) 0.8748(9) 0.0888(8) 0.048(4) Uani 0.294(5) 1 d PDU A 2
C59A C 0.1687(10) 0.8750(16) -0.0230(13) 0.073(8) Uani 0.294(5) 1 d PDU A 2
H59D H 0.1599 0.9117 -0.0459 0.109 Uiso 0.294(5) 1 calc PR A 2
H59E H 0.1458 0.8761 0.0000 0.109 Uiso 0.294(5) 1 calc PR A 2
H59F H 0.1594 0.8372 -0.0447 0.109 Uiso 0.294(5) 1 calc PR A 2
C60A C 0.2454(8) 0.8212(11) 0.0404(11) 0.059(5) Uani 0.294(5) 1 d PDU A 2
H60C H 0.2302 0.7834 0.0191 0.071 Uiso 0.294(5) 1 calc PR A 2
H60D H 0.2298 0.8228 0.0693 0.071 Uiso 0.294(5) 1 calc PR A 2
C61A C 0.3099(8) 0.8184(10) 0.0629(11) 0.057(5) Uani 0.294(5) 1 d PDU A 2
H61C H 0.3223 0.7833 0.0881 0.068 Uiso 0.294(5) 1 calc PR A 2
H61D H 0.3253 0.8115 0.0342 0.068 Uiso 0.294(5) 1 calc PR A 2
C62A C 0.3912(8) 0.8756(15) 0.1124(11) 0.058(7) Uani 0.294(5) 1 d PDU A 2
H62D H 0.4036 0.9161 0.1294 0.088 Uiso 0.294(5) 1 calc PR A 2
H62E H 0.4085 0.8688 0.0855 0.088 Uiso 0.294(5) 1 calc PR A 2
H62F H 0.4035 0.8425 0.1390 0.088 Uiso 0.294(5) 1 calc PR A 2
O8A O 0.3281(14) 0.990(2) -0.0046(15) 0.087(8) Uani 0.294(5) 1 d PDU A 2
O9A O 0.3560(15) 1.0323(12) 0.0960(10) 0.100(8) Uani 0.294(5) 1 d PDU A 2
C63A C 0.3255(12) 0.9467(15) -0.0452(11) 0.072(8) Uani 0.294(5) 1 d PDU A 2
H63D H 0.2854 0.9348 -0.0640 0.108 Uiso 0.294(5) 1 calc PR A 2
H63E H 0.3481 0.9096 -0.0296 0.108 Uiso 0.294(5) 1 calc PR A 2
H63F H 0.3413 0.9661 -0.0700 0.108 Uiso 0.294(5) 1 calc PR A 2
C64A C 0.3838(13) 1.0141(15) 0.0223(11) 0.094(7) Uani 0.294(5) 1 d PDU A 2
H64C H 0.3983 1.0351 -0.0031 0.113 Uiso 0.294(5) 1 calc PR A 2
H64D H 0.4105 0.9796 0.0391 0.113 Uiso 0.294(5) 1 calc PR A 2
C65A C 0.3820(15) 1.0595(13) 0.0634(11) 0.099(7) Uani 0.294(5) 1 d PDU A 2
H65C H 0.4216 1.0726 0.0848 0.119 Uiso 0.294(5) 1 calc PR A 2
H65D H 0.3601 1.0970 0.0463 0.119 Uiso 0.294(5) 1 calc PR A 2
C66A C 0.353(2) 1.0693(18) 0.1375(14) 0.113(12) Uani 0.294(5) 1 d PDU A 2
H66D H 0.3330 1.0467 0.1571 0.169 Uiso 0.294(5) 1 calc PR A 2
H66E H 0.3326 1.1080 0.1233 0.169 Uiso 0.294(5) 1 calc PR A 2
H66F H 0.3924 1.0793 0.1611 0.169 Uiso 0.294(5) 1 calc PR A 2
O100 O 0.4340(13) 1.2125(17) 0.1645(16) 0.146(9) Uani 0.25 1 d PDU . .
C101 C 0.472(2) 1.2643(15) 0.1883(8) 0.153(10) Uani 0.25 1 d PDU . .
H10A H 0.4506 1.3039 0.1835 0.183 Uiso 0.25 1 calc PR . .
H10B H 0.5026 1.2686 0.1726 0.183 Uiso 0.25 1 calc PR . .
C102 C 0.5000 1.2463(16) 0.2500 0.162(10) Uani 0.50 2 d SPDU . .
H10C H 0.5396 1.2629 0.2658 0.194 Uiso 0.25 1 calc PR . .
H10D H 0.4764 1.2629 0.2699 0.194 Uiso 0.25 1 calc PR . .
C103 C 0.5000 1.1777(15) 0.2500 0.160(10) Uani 0.50 2 d SPDU . .
H10E H 0.4730 1.1607 0.2662 0.193 Uiso 0.25 1 calc PR . .
H10F H 0.5390 1.1607 0.2687 0.193 Uiso 0.25 1 calc PR . .
C104 C 0.478(2) 1.1629(16) 0.1861(11) 0.156(10) Uani 0.25 1 d PDU . .
H10G H 0.5099 1.1667 0.1723 0.187 Uiso 0.25 1 calc PR . .
H10H H 0.4609 1.1208 0.1780 0.187 Uiso 0.25 1 calc PR . .
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'
Na Na 0.0362 0.0249 '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'
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
O2 U1 O1 150.78(13) . .
O2 U1 O3 82.47(13) . .
O1 U1 O3 87.27(14) . .
O2 U1 N1 76.72(13) . .
O1 U1 N1 74.23(13) . .
O3 U1 N1 75.50(13) . .
O2 U1 Te1 96.14(9) . 2_655
O1 U1 Te1 112.79(10) . 2_655
O3 U1 Te1 102.24(9) . 2_655
N1 U1 Te1 172.69(9) . 2_655
O2 U1 Te1 95.77(10) . .
O1 U1 Te1 87.69(10) . .
O3 U1 Te1 166.04(9) . .
N1 U1 Te1 90.60(10) . .
Te1 U1 Te1 91.708(16) 2_655 .
U1 Te1 U1 85.992(15) 2_655 .
C3 O1 U1 146.7(3) . .
C10 O2 U1 142.9(3) . .
C17 O3 U1 127.3(3) . .
C1 N1 C15 111.8(4) . .
C1 N1 C8 105.3(4) . .
C15 N1 C8 109.9(4) . .
C1 N1 U1 108.1(3) . .
C15 N1 U1 114.6(3) . .
C8 N1 U1 106.6(3) . .
N1 C1 C2 118.4(5) . .
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 120.7(5) . .
C7 C2 C1 119.2(5) . .
C3 C2 C1 119.9(5) . .
O1 C3 C2 119.3(5) . .
O1 C3 C4 121.2(5) . .
C2 C3 C4 119.5(5) . .
C5 C4 C3 116.6(5) . .
C5 C4 C22 121.1(5) . .
C3 C4 C22 122.2(5) . .
C6 C5 C4 123.5(6) . .
C6 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C7 C6 C5 117.8(6) . .
C7 C6 C32 121.7(6) . .
C5 C6 C32 120.5(6) . .
C6 C7 C2 121.8(6) . .
C6 C7 H7A 119.1 . .
C2 C7 H7A 119.1 . .
N1 C8 C9 117.3(4) . .
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 119.3(5) . .
C14 C9 C8 119.9(5) . .
C10 C9 C8 120.6(5) . .
O2 C10 C11 121.8(5) . .
O2 C10 C9 117.1(5) . .
C11 C10 C9 121.1(5) . .
C10 C11 C12 116.3(5) . .
C10 C11 C33 123.3(5) . .
C12 C11 C33 120.3(5) . .
C13 C12 C11 123.8(6) . .
C13 C12 H12A 118.1 . .
C11 C12 H12A 118.1 . .
C14 C13 C12 117.8(5) . .
C14 C13 C43 121.8(6) . .
C12 C13 C43 120.4(6) . .
C9 C14 C13 121.5(5) . .
C9 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
N1 C15 C16 117.9(4) . .
N1 C15 H15A 107.8 . .
C16 C15 H15A 107.8 . .
N1 C15 H15B 107.8 . .
C16 C15 H15B 107.8 . .
H15A C15 H15B 107.2 . .
C21 C16 C17 121.4(5) . .
C21 C16 C15 120.3(5) . .
C17 C16 C15 118.0(5) . .
O3 C17 C16 119.2(5) . .
O3 C17 C18 121.8(5) . .
C16 C17 C18 119.0(5) . .
C19 C18 C17 116.9(5) . .
C19 C18 C44 122.2(5) . .
C17 C18 C44 120.9(5) . .
C20 C19 C18 123.3(5) . .
C20 C19 H19A 118.3 . .
C18 C19 H19A 118.3 . .
C19 C20 C21 118.6(5) . .
C19 C20 C54 120.4(6) . .
C21 C20 C54 121.0(6) . .
C16 C21 C20 120.1(5) . .
C16 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C4 C22 C31 109.5(4) . .
C4 C22 C26 111.9(5) . .
C31 C22 C26 107.9(5) . .
C4 C22 C29 111.1(5) . .
C31 C22 C29 109.9(5) . .
C26 C22 C29 106.5(5) . .
C30 C23 C27 109.4(6) . .
C30 C23 C26 109.8(5) . .
C27 C23 C26 109.2(5) . .
C30 C23 H23A 109.5 . .
C27 C23 H23A 109.5 . .
C26 C23 H23A 109.5 . .
C27 C24 C28 109.6(5) . .
C27 C24 C31 110.4(5) . .
C28 C24 C31 109.1(5) . .
C27 C24 H24A 109.3 . .
C28 C24 H24A 109.3 . .
C31 C24 H24A 109.3 . .
C28 C25 C30 110.9(6) . .
C28 C25 C29 109.7(6) . .
C30 C25 C29 108.4(6) . .
C28 C25 H25A 109.2 . .
C30 C25 H25A 109.2 . .
C29 C25 H25A 109.2 . .
C23 C26 C22 110.7(5) . .
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 . .
C24 C27 C23 109.6(5) . .
C24 C27 H27A 109.8 . .
C23 C27 H27A 109.8 . .
C24 C27 H27B 109.8 . .
C23 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
C25 C28 C24 109.9(6) . .
C25 C28 H28A 109.7 . .
C24 C28 H28A 109.7 . .
C25 C28 H28B 109.7 . .
C24 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C25 C29 C22 110.0(5) . .
C25 C29 H29A 109.7 . .
C22 C29 H29A 109.7 . .
C25 C29 H29B 109.7 . .
C22 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C25 C30 C23 108.8(5) . .
C25 C30 H30A 109.9 . .
C23 C30 H30A 109.9 . .
C25 C30 H30B 109.9 . .
C23 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
C24 C31 C22 110.3(5) . .
C24 C31 H31A 109.6 . .
C22 C31 H31A 109.6 . .
C24 C31 H31B 109.6 . .
C22 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 . .
C11 C33 C40 113.6(4) . .
C11 C33 C37 111.2(4) . .
C40 C33 C37 107.0(4) . .
C11 C33 C42 108.9(4) . .
C40 C33 C42 108.6(4) . .
C37 C33 C42 107.3(5) . .
C41 C34 C38 110.4(5) . .
C41 C34 C37 110.6(5) . .
C38 C34 C37 108.5(5) . .
C41 C34 H34A 109.1 . .
C38 C34 H34A 109.1 . .
C37 C34 H34A 109.1 . .
C39 C35 C42 109.3(5) . .
C39 C35 C38 110.3(5) . .
C42 C35 C38 109.4(5) . .
C39 C35 H35A 109.3 . .
C42 C35 H35A 109.3 . .
C38 C35 H35A 109.3 . .
C39 C36 C41 110.1(5) . .
C39 C36 C40 109.6(5) . .
C41 C36 C40 109.5(5) . .
C39 C36 H36A 109.2 . .
C41 C36 H36A 109.2 . .
C40 C36 H36A 109.2 . .
C34 C37 C33 111.5(5) . .
C34 C37 H37A 109.3 . .
C33 C37 H37A 109.3 . .
C34 C37 H37B 109.3 . .
C33 C37 H37B 109.3 . .
H37A C37 H37B 108.0 . .
C34 C38 C35 108.7(5) . .
C34 C38 H38A 109.9 . .
C35 C38 H38A 109.9 . .
C34 C38 H38B 109.9 . .
C35 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C35 C39 C36 109.4(5) . .
C35 C39 H39A 109.8 . .
C36 C39 H39A 109.8 . .
C35 C39 H39B 109.8 . .
C36 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
C36 C40 C33 110.8(5) . .
C36 C40 H40A 109.5 . .
C33 C40 H40A 109.5 . .
C36 C40 H40B 109.5 . .
C33 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C34 C41 C36 108.9(5) . .
C34 C41 H41A 109.9 . .
C36 C41 H41A 109.9 . .
C34 C41 H41B 109.9 . .
C36 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
C35 C42 C33 110.3(5) . .
C35 C42 H42A 109.6 . .
C33 C42 H42A 109.6 . .
C35 C42 H42B 109.6 . .
C33 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
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 C51 111.7(5) . .
C18 C44 C53 110.3(4) . .
C51 C44 C53 109.3(5) . .
C18 C44 C48 112.1(5) . .
C51 C44 C48 106.3(5) . .
C53 C44 C48 106.9(5) . .
C52 C45 C49 109.1(6) . .
C52 C45 C48 109.6(5) . .
C49 C45 C48 109.4(5) . .
C52 C45 H45A 109.6 . .
C49 C45 H45A 109.6 . .
C48 C45 H45A 109.6 . .
C49 C46 C50 109.6(5) . .
C49 C46 C53 109.1(5) . .
C50 C46 C53 110.2(5) . .
C49 C46 H46A 109.3 . .
C50 C46 H46A 109.3 . .
C53 C46 H46A 109.3 . .
C50 C47 C52 109.0(5) . .
C50 C47 C51 109.4(5) . .
C52 C47 C51 109.2(5) . .
C50 C47 H47A 109.8 . .
C52 C47 H47A 109.8 . .
C51 C47 H47A 109.8 . .
C45 C48 C44 111.7(5) . .
C45 C48 H48A 109.3 . .
C44 C48 H48A 109.3 . .
C45 C48 H48B 109.3 . .
C44 C48 H48B 109.3 . .
H48A C48 H48B 107.9 . .
C46 C49 C45 109.3(5) . .
C46 C49 H49A 109.8 . .
C45 C49 H49A 109.8 . .
C46 C49 H49B 109.8 . .
C45 C49 H49B 109.8 . .
H49A C49 H49B 108.3 . .
C47 C50 C46 109.8(5) . .
C47 C50 H50A 109.7 . .
C46 C50 H50A 109.7 . .
C47 C50 H50B 109.7 . .
C46 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C44 C51 C47 111.8(5) . .
C44 C51 H51A 109.2 . .
C47 C51 H51A 109.2 . .
C44 C51 H51B 109.2 . .
C47 C51 H51B 109.2 . .
H51A C51 H51B 107.9 . .
C45 C52 C47 109.8(5) . .
C45 C52 H52A 109.7 . .
C47 C52 H52A 109.7 . .
C45 C52 H52B 109.7 . .
C47 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C46 C53 C44 110.9(5) . .
C46 C53 H53A 109.5 . .
C44 C53 H53A 109.5 . .
C46 C53 H53B 109.5 . .
C44 C53 H53B 109.5 . .
H53A C53 H53B 108.0 . .
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 . .
O7A Na1 O5A 101.8(7) . .
O7A Na1 O6A 71.6(6) . .
O5A Na1 O6A 93.5(11) . .
O7A Na1 O8 102.6(5) . .
O5A Na1 O8 81.6(8) . .
O6A Na1 O8 171.6(8) . .
O7A Na1 O7 89.5(6) . .
O5A Na1 O7 168.1(6) . .
O6A Na1 O7 93.5(9) . .
O8 Na1 O7 92.5(4) . .
O7A Na1 O6 20.8(5) . .
O5A Na1 O6 121.3(5) . .
O6A Na1 O6 79.4(6) . .
O8 Na1 O6 97.3(3) . .
O7 Na1 O6 69.5(4) . .
O7A Na1 O9 169.8(6) . .
O5A Na1 O9 70.3(5) . .
O6A Na1 O9 114.4(6) . .
O8 Na1 O9 70.4(4) . .
O7 Na1 O9 98.1(4) . .
O6 Na1 O9 162.6(4) . .
O7A Na1 O5 84.1(5) . .
O5A Na1 O5 85.9(8) . .
O6A Na1 O5 13.5(6) . .
O8 Na1 O5 166.8(4) . .
O7 Na1 O5 98.9(4) . .
O6 Na1 O5 92.9(3) . .
O9 Na1 O5 101.2(4) . .
O7A Na1 O4A 169.5(9) . .
O5A Na1 O4A 70.5(7) . .
O6A Na1 O4A 101.2(10) . .
O8 Na1 O4A 83.6(9) . .
O7 Na1 O4A 98.8(7) . .
O6 Na1 O4A 168.3(7) . .
O9 Na1 O4A 13.2(10) . .
O5 Na1 O4A 88.1(9) . .
O7A Na1 O4 84.7(6) . .
O5A Na1 O4 22.0(5) . .
O6A Na1 O4 74.8(9) . .
O8 Na1 O4 98.8(3) . .
O7 Na1 O4 168.1(4) . .
O6 Na1 O4 105.4(3) . .
O9 Na1 O4 89.0(4) . .
O5 Na1 O4 70.2(3) . .
O4A Na1 O4 85.9(7) . .
O7A Na1 O8A 96.2(13) . .
O5A Na1 O8A 160.7(12) . .
O6A Na1 O8A 98.8(12) . .
O8 Na1 O8A 87.7(7) . .
O7 Na1 O8A 7.5(13) . .
O6 Na1 O8A 75.9(12) . .
O9 Na1 O8A 91.1(12) . .
O5 Na1 O8A 102.9(7) . .
O4A Na1 O8A 92.5(13) . .
O4 Na1 O8A 173.0(7) . .
O7A Na1 O9A 92.9(9) . .
O5A Na1 O9A 103.3(10) . .
O6A Na1 O9A 159.3(11) . .
O8 Na1 O9A 22.3(7) . .
O7 Na1 O9A 72.2(7) . .
O6 Na1 O9A 81.5(9) . .
O9 Na1 O9A 83.1(9) . .
O5 Na1 O9A 170.7(7) . .
O4A Na1 O9A 95.8(12) . .
O4 Na1 O9A 118.4(6) . .
O8A Na1 O9A 68.6(8) . .
C56 O4 C55 115.2(11) . .
C56 O4 Na1 112.8(7) . .
C55 O4 Na1 123.6(10) . .
C57 O5 C58 112.1(10) . .
C57 O5 Na1 110.8(8) . .
C58 O5 Na1 123.5(9) . .
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 109.2(9) . .
O4 C56 H56A 109.8 . .
C57 C56 H56A 109.8 . .
O4 C56 H56B 109.8 . .
C57 C56 H56B 109.8 . .
H56A C56 H56B 108.3 . .
O5 C57 C56 109.9(10) . .
O5 C57 H57A 109.7 . .
C56 C57 H57A 109.7 . .
O5 C57 H57B 109.7 . .
C56 C57 H57B 109.7 . .
H57A C57 H57B 108.2 . .
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 . .
C60 O6 C59 111.8(9) . .
C60 O6 Na1 114.3(6) . .
C59 O6 Na1 126.9(9) . .
C62 O7 C61 113.5(11) . .
C62 O7 Na1 123.7(8) . .
C61 O7 Na1 116.1(9) . .
O6 C59 H59A 109.5 . .
O6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O6 C60 C61 112.2(10) . .
O6 C60 H60A 109.2 . .
C61 C60 H60A 109.2 . .
O6 C60 H60B 109.2 . .
C61 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
O7 C61 C60 110.9(11) . .
O7 C61 H61A 109.5 . .
C60 C61 H61A 109.5 . .
O7 C61 H61B 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 108.1 . .
O7 C62 H62A 109.5 . .
O7 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O7 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C63 O8 C64 113.8(11) . .
C63 O8 Na1 120.2(9) . .
C64 O8 Na1 110.5(8) . .
C65 O9 C66 112.2(12) . .
C65 O9 Na1 112.5(9) . .
C66 O9 Na1 117.6(9) . .
O8 C63 H63A 109.5 . .
O8 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
O8 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O8 C64 C65 107.5(11) . .
O8 C64 H64A 110.2 . .
C65 C64 H64A 110.2 . .
O8 C64 H64B 110.2 . .
C65 C64 H64B 110.2 . .
H64A C64 H64B 108.5 . .
O9 C65 C64 103.7(12) . .
O9 C65 H65A 111.0 . .
C64 C65 H65A 111.0 . .
O9 C65 H65B 111.0 . .
C64 C65 H65B 111.0 . .
H65A C65 H65B 109.0 . .
O9 C66 H66A 109.5 . .
O9 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O9 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C56A O4A C55A 117(2) . .
C56A O4A Na1 110.8(17) . .
C55A O4A Na1 122(3) . .
C58A O5A C57A 113(2) . .
C58A O5A Na1 129(2) . .
C57A O5A Na1 117.8(13) . .
O4A C55A H55D 109.5 . .
O4A C55A H55E 109.5 . .
H55D C55A H55E 109.5 . .
O4A C55A H55F 109.5 . .
H55D C55A H55F 109.5 . .
H55E C55A H55F 109.5 . .
O4A C56A C57A 111(2) . .
O4A C56A H56C 109.5 . .
C57A C56A H56C 109.5 . .
O4A C56A H56D 109.5 . .
C57A C56A H56D 109.5 . .
H56C C56A H56D 108.1 . .
O5A C57A C56A 111.9(18) . .
O5A C57A H57C 109.2 . .
C56A C57A H57C 109.2 . .
O5A C57A H57D 109.2 . .
C56A C57A H57D 109.2 . .
H57C C57A H57D 107.9 . .
O5A C58A H58D 109.5 . .
O5A C58A H58E 109.5 . .
H58D C58A H58E 109.5 . .
O5A C58A H58F 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C60A O6A C59A 113(2) . .
C60A O6A Na1 110.1(18) . .
C59A O6A Na1 124(2) . .
C62A O7A C61A 113.0(18) . .
C62A O7A Na1 123.4(19) . .
C61A O7A Na1 115.5(13) . .
O6A C59A H59D 109.5 . .
O6A C59A H59E 109.5 . .
H59D C59A H59E 109.5 . .
O6A C59A H59F 109.5 . .
H59D C59A H59F 109.5 . .
H59E C59A H59F 109.5 . .
O6A C60A C61A 109.5(18) . .
O6A C60A Na1 44.6(14) . .
C61A C60A Na1 78.7(11) . .
O6A C60A H60C 109.8 . .
C61A C60A H60C 109.8 . .
Na1 C60A H60C 153.0 . .
O6A C60A H60D 109.8 . .
C61A C60A H60D 109.8 . .
Na1 C60A H60D 91.8 . .
H60C C60A H60D 108.2 . .
O7A C61A C60A 109.1(17) . .
O7A C61A H61C 109.9 . .
C60A C61A H61C 109.9 . .
O7A C61A H61D 109.9 . .
C60A C61A H61D 109.9 . .
H61C C61A H61D 108.3 . .
O7A C62A H62D 109.5 . .
O7A C62A H62E 109.5 . .
H62D C62A H62E 109.5 . .
O7A C62A H62F 109.5 . .
H62D C62A H62F 109.5 . .
H62E C62A H62F 109.5 . .
C64A O8A C63A 114(2) . .
C64A O8A Na1 113(2) . .
C63A O8A Na1 117(3) . .
C65A O9A C66A 116(2) . .
C65A O9A Na1 116.0(16) . .
C66A O9A Na1 119(3) . .
O8A C63A H63D 109.5 . .
O8A C63A H63E 109.5 . .
H63D C63A H63E 109.5 . .
O8A C63A H63F 109.5 . .
H63D C63A H63F 109.5 . .
H63E C63A H63F 109.5 . .
O8A C64A C65A 110(2) . .
O8A C64A H64C 109.7 . .
C65A C64A H64C 109.7 . .
O8A C64A H64D 109.7 . .
C65A C64A H64D 109.7 . .
H64C C64A H64D 108.2 . .
O9A C65A C64A 110(2) . .
O9A C65A H65C 109.7 . .
C64A C65A H65C 109.7 . .
O9A C65A H65D 109.7 . .
C64A C65A H65D 109.7 . .
H65C C65A H65D 108.2 . .
O9A C66A H66D 109.5 . .
O9A C66A H66E 109.5 . .
H66D C66A H66E 109.5 . .
O9A C66A H66F 109.5 . .
H66D C66A H66F 109.5 . .
H66E C66A H66F 109.5 . .
C101 O100 C104 95.5(19) . .
O100 C101 C102 104(2) . .
O100 C101 H10A 110.8 . .
C102 C101 H10A 110.9 . .
O100 C101 H10B 110.9 . .
C102 C101 H10B 110.9 . .
H10A C101 H10B 108.9 . .
C103 C102 C101 103.8(11) . .
C103 C102 H10C 111.0 . .
C101 C102 H10C 111.0 . .
C103 C102 H10D 111.0 . .
C101 C102 H10D 111.0 . .
H10C C102 H10D 109.0 . .
C102 C103 C104 101.1(12) . .
C102 C103 H10E 111.6 . .
C104 C103 H10E 111.6 . .
C102 C103 H10F 111.6 . .
C104 C103 H10F 111.6 . .
H10E C103 H10F 109.4 . .
O100 C104 C103 102(2) . .
O100 C104 H10G 111.5 . .
C103 C104 H10G 111.5 . .
O100 C104 H10H 111.5 . .
C103 C104 H10H 111.5 . .
H10G C104 H10H 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.164(4) .
U1 O1 2.179(4) .
U1 O3 2.213(4) .
U1 N1 2.614(4) .
U1 Te1 3.0306(5) 2_655
U1 Te1 3.1118(5) .
Te1 U1 3.0305(5) 2_655
O1 C3 1.347(6) .
O2 C10 1.343(6) .
O3 C17 1.328(6) .
N1 C1 1.486(7) .
N1 C15 1.488(7) .
N1 C8 1.501(7) .
C1 C2 1.509(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.382(8) .
C2 C3 1.400(8) .
C3 C4 1.426(8) .
C4 C5 1.410(8) .
C4 C22 1.532(8) .
C5 C6 1.390(9) .
C5 H5A 0.9500 .
C6 C7 1.372(9) .
C6 C32 1.518(9) .
C7 H7A 0.9500 .
C8 C9 1.510(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.382(8) .
C9 C10 1.413(7) .
C10 C11 1.401(8) .
C11 C12 1.401(8) .
C11 C33 1.538(8) .
C12 C13 1.386(8) .
C12 H12A 0.9500 .
C13 C14 1.382(8) .
C13 C43 1.524(9) .
C14 H14A 0.9500 .
C15 C16 1.515(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.379(8) .
C16 C17 1.414(7) .
C17 C18 1.420(8) .
C18 C19 1.406(7) .
C18 C44 1.526(8) .
C19 C20 1.389(8) .
C19 H19A 0.9500 .
C20 C21 1.391(8) .
C20 C54 1.521(8) .
C21 H21A 0.9500 .
C22 C31 1.540(8) .
C22 C26 1.547(8) .
C22 C29 1.550(8) .
C23 C30 1.525(9) .
C23 C27 1.528(9) .
C23 C26 1.540(9) .
C23 H23A 1.0000 .
C24 C27 1.514(8) .
C24 C28 1.519(9) .
C24 C31 1.529(8) .
C24 H24A 1.0000 .
C25 C28 1.513(11) .
C25 C30 1.523(10) .
C25 C29 1.546(9) .
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 C40 1.544(7) .
C33 C37 1.548(8) .
C33 C42 1.552(8) .
C34 C41 1.514(9) .
C34 C38 1.523(9) .
C34 C37 1.527(8) .
C34 H34A 1.0000 .
C35 C39 1.519(8) .
C35 C42 1.536(8) .
C35 C38 1.543(9) .
C35 H35A 1.0000 .
C36 C39 1.524(9) .
C36 C41 1.524(9) .
C36 C40 1.535(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 C51 1.535(8) .
C44 C53 1.543(8) .
C44 C48 1.551(8) .
C45 C52 1.515(10) .
C45 C49 1.533(9) .
C45 C48 1.539(9) .
C45 H45A 1.0000 .
C46 C49 1.525(8) .
C46 C50 1.528(9) .
C46 C53 1.536(8) .
C46 H46A 1.0000 .
C47 C50 1.521(9) .
C47 C52 1.535(9) .
C47 C51 1.539(8) .
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 .
Na1 O7A 2.31(2) .
Na1 O5A 2.327(18) .
Na1 O6A 2.33(3) .
Na1 O8 2.356(10) .
Na1 O7 2.370(12) .
Na1 O6 2.372(8) .
Na1 O9 2.385(12) .
Na1 O5 2.392(11) .
Na1 O4A 2.39(3) .
Na1 O4 2.414(9) .
Na1 O8A 2.41(4) .
Na1 O9A 2.42(3) .
O4 C56 1.410(13) .
O4 C55 1.432(15) .
O5 C57 1.403(14) .
O5 C58 1.406(15) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.493(16) .
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 .
O6 C60 1.398(14) .
O6 C59 1.419(13) .
O7 C62 1.387(19) .
O7 C61 1.416(15) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.465(16) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O8 C63 1.456(15) .
O8 C64 1.458(16) .
O9 C65 1.366(17) .
O9 C66 1.436(18) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.54(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O4A C56A 1.42(2) .
O4A C55A 1.42(2) .
O5A C58A 1.39(2) .
O5A C57A 1.406(19) .
C55A H55D 0.9800 .
C55A H55E 0.9800 .
C55A H55F 0.9800 .
C56A C57A 1.51(2) .
C56A H56C 0.9900 .
C56A H56D 0.9900 .
C57A H57C 0.9900 .
C57A H57D 0.9900 .
C58A H58D 0.9800 .
C58A H58E 0.9800 .
C58A H58F 0.9800 .
O6A C60A 1.41(2) .
O6A C59A 1.42(2) .
O7A C62A 1.40(2) .
O7A C61A 1.406(19) .
C59A H59D 0.9800 .
C59A H59E 0.9800 .
C59A H59F 0.9800 .
C60A C61A 1.50(2) .
C60A H60C 0.9900 .
C60A H60D 0.9900 .
C61A H61C 0.9900 .
C61A H61D 0.9900 .
C62A H62D 0.9800 .
C62A H62E 0.9800 .
C62A H62F 0.9800 .
O8A C64A 1.42(2) .
O8A C63A 1.42(2) .
O9A C65A 1.39(2) .
O9A C66A 1.40(2) .
C63A H63D 0.9800 .
C63A H63E 0.9800 .
C63A H63F 0.9800 .
C64A C65A 1.49(2) .
C64A H64C 0.9900 .
C64A H64D 0.9900 .
C65A H65C 0.9900 .
C65A H65D 0.9900 .
C66A H66D 0.9800 .
C66A H66E 0.9800 .
C66A H66F 0.9800 .
O100 C101 1.458(18) .
O100 C104 1.49(2) .
C101 C102 1.612(19) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.473(19) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.65(3) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
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_4
O2 U1 Te1 U1 79.99(9) . 2_655
O1 U1 Te1 U1 -129.11(10) . 2_655
O3 U1 Te1 U1 162.0(4) . 2_655
N1 U1 Te1 U1 156.70(9) . 2_655
Te1 U1 Te1 U1 -16.362(16) 2_655 2_655
O2 U1 O1 C3 15.0(8) . .
O3 U1 O1 C3 84.3(6) . .
N1 U1 O1 C3 8.6(6) . .
Te1 U1 O1 C3 -173.6(6) 2_655 .
Te1 U1 O1 C3 -82.7(6) . .
O1 U1 O2 C10 11.9(7) . .
O3 U1 O2 C10 -58.5(5) . .
N1 U1 O2 C10 18.3(5) . .
Te1 U1 O2 C10 -160.1(5) 2_655 .
Te1 U1 O2 C10 107.5(5) . .
O2 U1 O3 C17 135.0(4) . .
O1 U1 O3 C17 -17.6(4) . .
N1 U1 O3 C17 56.9(4) . .
Te1 U1 O3 C17 -130.3(4) 2_655 .
Te1 U1 O3 C17 51.4(7) . .
O2 U1 N1 C1 144.0(3) . .
O1 U1 N1 C1 -39.2(3) . .
O3 U1 N1 C1 -130.5(3) . .
Te1 U1 N1 C1 48.2(3) . .
O2 U1 N1 C15 -90.6(3) . .
O1 U1 N1 C15 86.2(3) . .
O3 U1 N1 C15 -5.1(3) . .
Te1 U1 N1 C15 173.6(3) . .
O2 U1 N1 C8 31.3(3) . .
O1 U1 N1 C8 -152.0(3) . .
O3 U1 N1 C8 116.8(3) . .
Te1 U1 N1 C8 -64.5(3) . .
C15 N1 C1 C2 -56.3(6) . .
C8 N1 C1 C2 -175.6(5) . .
U1 N1 C1 C2 70.8(5) . .
N1 C1 C2 C7 129.0(6) . .
N1 C1 C2 C3 -56.5(7) . .
U1 O1 C3 C2 5.9(9) . .
U1 O1 C3 C4 -172.8(4) . .
C7 C2 C3 O1 -175.3(5) . .
C1 C2 C3 O1 10.2(8) . .
C7 C2 C3 C4 3.3(8) . .
C1 C2 C3 C4 -171.1(5) . .
O1 C3 C4 C5 174.7(5) . .
C2 C3 C4 C5 -3.9(8) . .
O1 C3 C4 C22 -3.0(8) . .
C2 C3 C4 C22 178.4(5) . .
C3 C4 C5 C6 1.7(9) . .
C22 C4 C5 C6 179.4(6) . .
C4 C5 C6 C7 1.3(11) . .
C4 C5 C6 C32 -179.0(7) . .
C5 C6 C7 C2 -2.1(11) . .
C32 C6 C7 C2 178.2(7) . .
C3 C2 C7 C6 -0.2(10) . .
C1 C2 C7 C6 174.3(6) . .
C1 N1 C8 C9 175.3(4) . .
C15 N1 C8 C9 54.7(6) . .
U1 N1 C8 C9 -70.0(5) . .
N1 C8 C9 C14 -124.8(6) . .
N1 C8 C9 C10 60.3(7) . .
U1 O2 C10 C11 145.0(5) . .
U1 O2 C10 C9 -36.4(8) . .
C14 C9 C10 O2 -177.3(5) . .
C8 C9 C10 O2 -2.5(7) . .
C14 C9 C10 C11 1.3(8) . .
C8 C9 C10 C11 176.1(5) . .
O2 C10 C11 C12 175.5(5) . .
C9 C10 C11 C12 -3.1(8) . .
O2 C10 C11 C33 -5.3(8) . .
C9 C10 C11 C33 176.1(5) . .
C10 C11 C12 C13 1.7(9) . .
C33 C11 C12 C13 -177.5(6) . .
C11 C12 C13 C14 1.6(10) . .
C11 C12 C13 C43 -177.2(7) . .
C10 C9 C14 C13 2.2(9) . .
C8 C9 C14 C13 -172.7(6) . .
C12 C13 C14 C9 -3.5(10) . .
C43 C13 C14 C9 175.2(7) . .
C1 N1 C15 C16 80.8(6) . .
C8 N1 C15 C16 -162.6(5) . .
U1 N1 C15 C16 -42.6(6) . .
N1 C15 C16 C21 -120.6(6) . .
N1 C15 C16 C17 65.1(7) . .
U1 O3 C17 C16 -57.2(6) . .
U1 O3 C17 C18 123.6(5) . .
C21 C16 C17 O3 171.3(5) . .
C15 C16 C17 O3 -14.5(7) . .
C21 C16 C17 C18 -9.5(8) . .
C15 C16 C17 C18 164.7(5) . .
O3 C17 C18 C19 -171.8(5) . .
C16 C17 C18 C19 9.0(8) . .
O3 C17 C18 C44 7.4(8) . .
C16 C17 C18 C44 -171.8(5) . .
C17 C18 C19 C20 -3.4(8) . .
C44 C18 C19 C20 177.4(5) . .
C18 C19 C20 C21 -2.2(9) . .
C18 C19 C20 C54 177.3(6) . .
C17 C16 C21 C20 3.8(9) . .
C15 C16 C21 C20 -170.2(5) . .
C19 C20 C21 C16 2.1(9) . .
C54 C20 C21 C16 -177.5(6) . .
C5 C4 C22 C31 -108.9(6) . .
C3 C4 C22 C31 68.7(6) . .
C5 C4 C22 C26 10.7(7) . .
C3 C4 C22 C26 -171.7(5) . .
C5 C4 C22 C29 129.5(6) . .
C3 C4 C22 C29 -52.8(7) . .
C30 C23 C26 C22 -60.2(7) . .
C27 C23 C26 C22 59.8(6) . .
C4 C22 C26 C23 -179.3(5) . .
C31 C22 C26 C23 -58.8(6) . .
C29 C22 C26 C23 59.2(6) . .
C28 C24 C27 C23 -60.0(7) . .
C31 C24 C27 C23 60.1(7) . .
C30 C23 C27 C24 60.8(7) . .
C26 C23 C27 C24 -59.4(7) . .
C30 C25 C28 C24 -58.5(7) . .
C29 C25 C28 C24 61.2(7) . .
C27 C24 C28 C25 58.7(7) . .
C31 C24 C28 C25 -62.2(7) . .
C28 C25 C29 C22 -57.8(7) . .
C30 C25 C29 C22 63.5(7) . .
C4 C22 C29 C25 177.0(5) . .
C31 C22 C29 C25 55.6(7) . .
C26 C22 C29 C25 -60.9(7) . .
C28 C25 C30 C23 58.8(8) . .
C29 C25 C30 C23 -61.8(8) . .
C27 C23 C30 C25 -59.4(7) . .
C26 C23 C30 C25 60.4(8) . .
C27 C24 C31 C22 -60.3(7) . .
C28 C24 C31 C22 60.1(7) . .
C4 C22 C31 C24 -179.5(5) . .
C26 C22 C31 C24 58.5(6) . .
C29 C22 C31 C24 -57.2(6) . .
C10 C11 C33 C40 53.2(7) . .
C12 C11 C33 C40 -127.7(6) . .
C10 C11 C33 C37 174.0(5) . .
C12 C11 C33 C37 -6.8(7) . .
C10 C11 C33 C42 -67.9(7) . .
C12 C11 C33 C42 111.2(6) . .
C41 C34 C37 C33 59.3(7) . .
C38 C34 C37 C33 -62.0(6) . .
C11 C33 C37 C34 178.1(5) . .
C40 C33 C37 C34 -57.3(6) . .
C42 C33 C37 C34 59.1(6) . .
C41 C34 C38 C35 -59.7(6) . .
C37 C34 C38 C35 61.6(6) . .
C39 C35 C38 C34 58.6(6) . .
C42 C35 C38 C34 -61.6(6) . .
C42 C35 C39 C36 61.6(6) . .
C38 C35 C39 C36 -58.7(6) . .
C41 C36 C39 C35 59.5(6) . .
C40 C36 C39 C35 -61.0(6) . .
C39 C36 C40 C33 59.3(6) . .
C41 C36 C40 C33 -61.6(6) . .
C11 C33 C40 C36 -178.3(5) . .
C37 C33 C40 C36 58.5(6) . .
C42 C33 C40 C36 -57.1(6) . .
C38 C34 C41 C36 60.7(6) . .
C37 C34 C41 C36 -59.4(7) . .
C39 C36 C41 C34 -60.2(6) . .
C40 C36 C41 C34 60.3(7) . .
C39 C35 C42 C33 -60.4(6) . .
C38 C35 C42 C33 60.4(6) . .
C11 C33 C42 C35 -178.3(5) . .
C40 C33 C42 C35 57.6(6) . .
C37 C33 C42 C35 -57.8(6) . .
C19 C18 C44 C51 112.6(6) . .
C17 C18 C44 C51 -66.6(7) . .
C19 C18 C44 C53 -125.6(6) . .
C17 C18 C44 C53 55.2(7) . .
C19 C18 C44 C48 -6.6(7) . .
C17 C18 C44 C48 174.2(5) . .
C52 C45 C48 C44 -60.3(7) . .
C49 C45 C48 C44 59.3(7) . .
C18 C44 C48 C45 -179.0(5) . .
C51 C44 C48 C45 58.7(6) . .
C53 C44 C48 C45 -58.0(6) . .
C50 C46 C49 C45 -59.8(7) . .
C53 C46 C49 C45 60.9(7) . .
C52 C45 C49 C46 60.3(7) . .
C48 C45 C49 C46 -59.5(7) . .
C52 C47 C50 C46 -59.6(7) . .
C51 C47 C50 C46 59.7(7) . .
C49 C46 C50 C47 59.9(6) . .
C53 C46 C50 C47 -60.2(6) . .
C18 C44 C51 C47 178.5(5) . .
C53 C44 C51 C47 56.1(6) . .
C48 C44 C51 C47 -58.9(6) . .
C50 C47 C51 C44 -58.7(7) . .
C52 C47 C51 C44 60.5(6) . .
C49 C45 C52 C47 -60.7(7) . .
C48 C45 C52 C47 59.0(7) . .
C50 C47 C52 C45 60.5(7) . .
C51 C47 C52 C45 -58.9(7) . .
C49 C46 C53 C44 -62.1(6) . .
C50 C46 C53 C44 58.3(6) . .
C18 C44 C53 C46 -178.8(5) . .
C51 C44 C53 C46 -55.6(6) . .
C48 C44 C53 C46 59.1(6) . .
O7A Na1 O4 C56 -96.2(9) . .
O5A Na1 O4 C56 123(2) . .
O6A Na1 O4 C56 -23.9(10) . .
O8 Na1 O4 C56 161.8(8) . .
O7 Na1 O4 C56 -35(2) . .
O6 Na1 O4 C56 -98.0(8) . .
O9 Na1 O4 C56 91.8(9) . .
O5 Na1 O4 C56 -10.5(8) . .
O4A Na1 O4 C56 78.9(12) . .
O9A Na1 O4 C56 173.4(12) . .
O7A Na1 O4 C55 117.4(11) . .
O5A Na1 O4 C55 -23.5(18) . .
O6A Na1 O4 C55 -170.3(12) . .
O8 Na1 O4 C55 15.4(11) . .
O7 Na1 O4 C55 178.6(17) . .
O6 Na1 O4 C55 115.5(11) . .
O9 Na1 O4 C55 -54.6(11) . .
O5 Na1 O4 C55 -157.0(11) . .
O4A Na1 O4 C55 -67.5(14) . .
O9A Na1 O4 C55 26.9(15) . .
O7A Na1 O5 C57 65.7(10) . .
O5A Na1 O5 C57 -36.6(9) . .
O6A Na1 O5 C57 87(4) . .
O8 Na1 O5 C57 -55.9(18) . .
O7 Na1 O5 C57 154.3(8) . .
O6 Na1 O5 C57 84.6(8) . .
O9 Na1 O5 C57 -105.5(8) . .
O4A Na1 O5 C57 -107.1(10) . .
O4 Na1 O5 C57 -20.8(8) . .
O8A Na1 O5 C57 160.7(14) . .
O7A Na1 O5 C58 -71.5(11) . .
O5A Na1 O5 C58 -173.8(10) . .
O6A Na1 O5 C58 -50(4) . .
O8 Na1 O5 C58 166.9(13) . .
O7 Na1 O5 C58 17.1(10) . .
O6 Na1 O5 C58 -52.7(9) . .
O9 Na1 O5 C58 117.2(9) . .
O4A Na1 O5 C58 115.7(11) . .
O4 Na1 O5 C58 -158.0(10) . .
O8A Na1 O5 C58 23.5(15) . .
O9A Na1 O5 C58 0(5) . .
C55 O4 C56 C57 -172.1(12) . .
Na1 O4 C56 C57 38.5(12) . .
C58 O5 C57 C56 -168.9(11) . .
Na1 O5 C57 C56 48.7(11) . .
O4 C56 C57 O5 -59.1(13) . .
O7A Na1 O6 C60 146.3(19) . .
O5A Na1 O6 C60 168.3(12) . .
O6A Na1 O6 C60 80.7(12) . .
O8 Na1 O6 C60 -107.1(9) . .
O7 Na1 O6 C60 -17.1(9) . .
O9 Na1 O6 C60 -63.5(15) . .
O5 Na1 O6 C60 81.3(9) . .
O4A Na1 O6 C60 -13(5) . .
O4 Na1 O6 C60 151.6(8) . .
O8A Na1 O6 C60 -21.3(11) . .
O9A Na1 O6 C60 -91.2(10) . .
O7A Na1 O6 C59 -1.7(14) . .
O5A Na1 O6 C59 20.3(13) . .
O6A Na1 O6 C59 -67.3(12) . .
O8 Na1 O6 C59 104.9(10) . .
O7 Na1 O6 C59 -165.1(10) . .
O9 Na1 O6 C59 148.5(12) . .
O5 Na1 O6 C59 -66.7(10) . .
O4A Na1 O6 C59 -161(4) . .
O4 Na1 O6 C59 3.6(10) . .
O8A Na1 O6 C59 -169.3(12) . .
O9A Na1 O6 C59 120.8(11) . .
O7A Na1 O7 C62 -163.6(11) . .
O5A Na1 O7 C62 -1(4) . .
O6A Na1 O7 C62 124.9(12) . .
O8 Na1 O7 C62 -61.0(11) . .
O6 Na1 O7 C62 -157.8(11) . .
O9 Na1 O7 C62 9.6(11) . .
O5 Na1 O7 C62 112.4(11) . .
O4A Na1 O7 C62 23.0(14) . .
O4 Na1 O7 C62 135.7(17) . .
O8A Na1 O7 C62 -11(7) . .
O9A Na1 O7 C62 -70.4(13) . .
O7A Na1 O7 C61 -14.1(10) . .
O5A Na1 O7 C61 148(4) . .
O6A Na1 O7 C61 -85.6(10) . .
O8 Na1 O7 C61 88.5(10) . .
O6 Na1 O7 C61 -8.3(9) . .
O9 Na1 O7 C61 159.1(9) . .
O5 Na1 O7 C61 -98.1(10) . .
O4A Na1 O7 C61 172.4(13) . .
O4 Na1 O7 C61 -75(2) . .
O8A Na1 O7 C61 139(8) . .
O9A Na1 O7 C61 79.1(12) . .
C59 O6 C60 C61 -167.2(12) . .
Na1 O6 C60 C61 40.0(13) . .
C62 O7 C61 C60 -176.3(12) . .
Na1 O7 C61 C60 31.2(14) . .
O6 C60 C61 O7 -46.7(16) . .
O7A Na1 O8 C63 37.7(11) . .
O5A Na1 O8 C63 138.0(10) . .
O7 Na1 O8 C63 -52.4(9) . .
O6 Na1 O8 C63 17.3(9) . .
O9 Na1 O8 C63 -150.1(10) . .
O5 Na1 O8 C63 157.4(14) . .
O4A Na1 O8 C63 -150.9(11) . .
O4 Na1 O8 C63 124.2(9) . .
O8A Na1 O8 C63 -58.1(15) . .
O9A Na1 O8 C63 -28.2(18) . .
O7A Na1 O8 C64 173.5(10) . .
O5A Na1 O8 C64 -86.3(10) . .
O7 Na1 O8 C64 83.4(9) . .
O6 Na1 O8 C64 153.1(9) . .
O9 Na1 O8 C64 -14.3(9) . .
O5 Na1 O8 C64 -66.8(18) . .
O4A Na1 O8 C64 -15.2(11) . .
O4 Na1 O8 C64 -100.0(9) . .
O8A Na1 O8 C64 77.6(14) . .
O9A Na1 O8 C64 108(2) . .
O7A Na1 O9 C65 25(4) . .
O5A Na1 O9 C65 65.0(14) . .
O6A Na1 O9 C65 149.7(15) . .
O8 Na1 O9 C65 -22.8(11) . .
O7 Na1 O9 C65 -112.6(12) . .
O6 Na1 O9 C65 -69.4(17) . .
O5 Na1 O9 C65 146.5(11) . .
O4A Na1 O9 C65 154(4) . .
O4 Na1 O9 C65 76.9(11) . .
O8A Na1 O9 C65 -110.1(13) . .
O9A Na1 O9 C65 -41.8(12) . .
O7A Na1 O9 C66 -107(3) . .
O5A Na1 O9 C66 -67.6(11) . .
O6A Na1 O9 C66 17.1(14) . .
O8 Na1 O9 C66 -155.5(10) . .
O7 Na1 O9 C66 114.7(9) . .
O6 Na1 O9 C66 157.9(10) . .
O5 Na1 O9 C66 13.9(10) . .
O4A Na1 O9 C66 21(3) . .
O4 Na1 O9 C66 -55.7(9) . .
O8A Na1 O9 C66 117.3(12) . .
O9A Na1 O9 C66 -174.5(11) . .
C63 O8 C64 C65 -175.3(13) . .
Na1 O8 C64 C65 45.9(13) . .
C66 O9 C65 C64 -172.3(11) . .
Na1 O9 C65 C64 52.5(14) . .
O8 C64 C65 O9 -65.6(16) . .
O7A Na1 O4A C56A 18(7) . .
O5A Na1 O4A C56A -26(2) . .
O6A Na1 O4A C56A 64(2) . .
O8 Na1 O4A C56A -109(2) . .
O7 Na1 O4A C56A 159(2) . .
O6 Na1 O4A C56A 156(3) . .
O9 Na1 O4A C56A -113(5) . .
O5 Na1 O4A C56A 60(2) . .
O4 Na1 O4A C56A -10(2) . .
O8A Na1 O4A C56A 163(2) . .
O9A Na1 O4A C56A -128(2) . .
O7A Na1 O4A C55A 163(4) . .
O5A Na1 O4A C55A 120(3) . .
O6A Na1 O4A C55A -151(2) . .
O8 Na1 O4A C55A 36(2) . .
O7 Na1 O4A C55A -55(2) . .
O6 Na1 O4A C55A -59(6) . .
O9 Na1 O4A C55A 33(3) . .
O5 Na1 O4A C55A -154(2) . .
O4 Na1 O4A C55A 136(2) . .
O8A Na1 O4A C55A -51(3) . .
O9A Na1 O4A C55A 18(2) . .
O7A Na1 O5A C58A 1(4) . .
O6A Na1 O5A C58A 73(4) . .
O8 Na1 O5A C58A -100(4) . .
O7 Na1 O5A C58A -161(3) . .
O6 Na1 O5A C58A -7(4) . .
O9 Na1 O5A C58A -172(4) . .
O5 Na1 O5A C58A 84(4) . .
O4A Na1 O5A C58A 173(4) . .
O4 Na1 O5A C58A 41(3) . .
O8A Na1 O5A C58A -157(4) . .
O9A Na1 O5A C58A -95(4) . .
O7A Na1 O5A C57A -171(2) . .
O6A Na1 O5A C57A -99(3) . .
O8 Na1 O5A C57A 88(3) . .
O7 Na1 O5A C57A 27(6) . .
O6 Na1 O5A C57A -178(2) . .
O9 Na1 O5A C57A 16(2) . .
O5 Na1 O5A C57A -87(3) . .
O4A Na1 O5A C57A 2(3) . .
O4 Na1 O5A C57A -131(4) . .
O8A Na1 O5A C57A 31(5) . .
O9A Na1 O5A C57A 94(3) . .
C55A O4A C56A C57A -102(4) . .
Na1 O4A C56A C57A 46(3) . .
C58A O5A C57A C56A -152(4) . .
Na1 O5A C57A C56A 21(4) . .
O4A C56A C57A O5A -45(4) . .
O7A Na1 O6A C60A 23.9(19) . .
O5A Na1 O6A C60A -77(2) . .
O7 Na1 O6A C60A 112(2) . .
O6 Na1 O6A C60A 44(2) . .
O9 Na1 O6A C60A -147.2(18) . .
O5 Na1 O6A C60A -134(6) . .
O4A Na1 O6A C60A -148(2) . .
O4 Na1 O6A C60A -65(2) . .
O8A Na1 O6A C60A 118(2) . .
O9A Na1 O6A C60A 67(4) . .
O7A Na1 O6A C59A 162(3) . .
O5A Na1 O6A C59A 61(3) . .
O7 Na1 O6A C59A -109(3) . .
O6 Na1 O6A C59A -178(3) . .
O9 Na1 O6A C59A -9(3) . .
O5 Na1 O6A C59A 5(3) . .
O4A Na1 O6A C59A -10(3) . .
O4 Na1 O6A C59A 73(3) . .
O8A Na1 O6A C59A -104(3) . .
O9A Na1 O6A C59A -155(3) . .
O5A Na1 O7A C62A -119(2) . .
O6A Na1 O7A C62A 152(2) . .
O8 Na1 O7A C62A -35(2) . .
O7 Na1 O7A C62A 58(2) . .
O6 Na1 O7A C62A 42.3(18) . .
O9 Na1 O7A C62A -81(4) . .
O5 Na1 O7A C62A 157(2) . .
O4A Na1 O7A C62A -160(5) . .
O4 Na1 O7A C62A -133(2) . .
O8A Na1 O7A C62A 54(2) . .
O9A Na1 O7A C62A -14(2) . .
O5A Na1 O7A C61A 95(2) . .
O6A Na1 O7A C61A 5.3(19) . .
O8 Na1 O7A C61A 179.0(17) . .
O7 Na1 O7A C61A -88.5(18) . .
O6 Na1 O7A C61A -104(3) . .
O9 Na1 O7A C61A 133(3) . .
O5 Na1 O7A C61A 10.5(18) . .
O4A Na1 O7A C61A 53(6) . .
O4 Na1 O7A C61A 81.1(18) . .
O8A Na1 O7A C61A -91.9(19) . .
O9A Na1 O7A C61A -160.7(19) . .
C59A O6A C60A C61A 168(3) . .
Na1 O6A C60A C61A -49(3) . .
C59A O6A C60A Na1 -143(4) . .
O7A Na1 C60A O6A -149(3) . .
O5A Na1 C60A O6A 103(2) . .
O8 Na1 C60A O6A 174(2) . .
O7 Na1 C60A O6A -71(2) . .
O6 Na1 C60A O6A -130(2) . .
O9 Na1 C60A O6A 44(2) . .
O5 Na1 C60A O6A 17(2) . .
O4A Na1 C60A O6A 38(3) . .
O4 Na1 C60A O6A 106(2) . .
O8A Na1 C60A O6A -68(2) . .
O9A Na1 C60A O6A -148(2) . .
O7A Na1 C60A C61A -16.0(14) . .
O5A Na1 C60A C61A -123.7(16) . .
O6A Na1 C60A C61A 133(3) . .
O8 Na1 C60A C61A -53(2) . .
O7 Na1 C60A C61A 62.3(16) . .
O6 Na1 C60A C61A 3.8(14) . .
O9 Na1 C60A C61A 177.1(13) . .
O5 Na1 C60A C61A 150(2) . .
O4A Na1 C60A C61A 171.1(15) . .
O4 Na1 C60A C61A -120.7(16) . .
O8A Na1 C60A C61A 65.0(18) . .
O9A Na1 C60A C61A -15(2) . .
C62A O7A C61A C60A 178(2) . .
Na1 O7A C61A C60A -32(3) . .
O6A C60A C61A O7A 54(3) . .
Na1 C60A C61A O7A 21.2(19) . .
O7A Na1 O8A C64A -72(3) . .
O5A Na1 O8A C64A 87(5) . .
O6A Na1 O8A C64A -144(3) . .
O8 Na1 O8A C64A 30(3) . .
O7 Na1 O8A C64A -99(9) . .
O6 Na1 O8A C64A -68(3) . .
O9 Na1 O8A C64A 101(3) . .
O5 Na1 O8A C64A -158(3) . .
O4A Na1 O8A C64A 114(3) . .
O9A Na1 O8A C64A 19(3) . .
O7A Na1 O8A C63A 64(3) . .
O5A Na1 O8A C63A -138(3) . .
O6A Na1 O8A C63A -9(3) . .
O8 Na1 O8A C63A 166(3) . .
O7 Na1 O8A C63A 36(6) . .
O6 Na1 O8A C63A 68(3) . .
O9 Na1 O8A C63A -124(3) . .
O5 Na1 O8A C63A -22(3) . .
O4A Na1 O8A C63A -111(3) . .
O9A Na1 O8A C63A 154(3) . .
O7A Na1 O9A C65A 106(3) . .
O5A Na1 O9A C65A -151(2) . .
O6A Na1 O9A C65A 66(4) . .
O8 Na1 O9A C65A -137(4) . .
O7 Na1 O9A C65A 18(2) . .
O6 Na1 O9A C65A 89(3) . .
O9 Na1 O9A C65A -83(3) . .
O4A Na1 O9A C65A -80(3) . .
O4 Na1 O9A C65A -168(2) . .
O8A Na1 O9A C65A 11(3) . .
O7A Na1 O9A C66A -109(3) . .
O5A Na1 O9A C66A -6(3) . .
O6A Na1 O9A C66A -150(3) . .
O8 Na1 O9A C66A 8(2) . .
O7 Na1 O9A C66A 162(3) . .
O6 Na1 O9A C66A -127(3) . .
O9 Na1 O9A C66A 61(3) . .
O4A Na1 O9A C66A 65(3) . .
O4 Na1 O9A C66A -24(3) . .
O8A Na1 O9A C66A 155(3) . .
C63A O8A C64A C65A 179(3) . .
Na1 O8A C64A C65A -44(4) . .
C66A O9A C65A C64A 178(4) . .
Na1 O9A C65A C64A -37(4) . .
O8A C64A C65A O9A 53(4) . .
C104 O100 C101 C102 -52(4) . .
O100 C101 C102 C103 29(3) . .
C101 C102 C103 C104 6(3) . .
C101 O100 C104 C103 55(3) . .
C102 C103 C104 O100 -38(3) . .
