#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515597.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_1515597
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 Se2 U2, 2(C12 H30 O6 Na)'
_chemical_formula_sum            'C132 H192 N2 Na2 O18 Se2 U2'
_chemical_formula_weight         2774.84
_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                 110.322(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.887(5)
_cell_length_b                   21.404(4)
_cell_length_c                   26.847(5)
_cell_measurement_reflns_used    397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     13411(5)
_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 36 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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78022
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         14761
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0527
_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)+(0.0580P)²+88.0710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                10524
_reflns_number_total             14761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00151e.txt
_cod_data_source_block           opl0934
_cod_original_cell_volume        13411(4)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515597
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 0.54305(2) 0.176609(19) 0.699382(15) 0.01766(11) Uani 0.953(2) 1 d P . 1
U1A U 0.5658(8) 0.1759(7) 0.7188(8) 0.068(4) Uani 0.047(2) 1 d P . 3
Se1 Se 0.57450(5) 0.19195(12) 0.81014(5) 0.0241(4) Uani 0.901(8) 1 d PU . 1
Se1B Se 0.5803(9) 0.164(2) 0.8180(9) 0.028(4) Uani 0.052(8) 1 d PU A 2
Se1A Se 0.5543(6) 0.2638(7) 0.7871(5) 0.029(4) Uani 0.047(2) 1 d P . 3
O1 O 0.54237(17) 0.07534(19) 0.70195(16) 0.0231(9) Uani 1 1 d . . .
O2 O 0.53848(18) 0.2641(2) 0.65507(16) 0.0268(10) Uani 1 1 d . . .
O3 O 0.62584(18) 0.1589(2) 0.68742(16) 0.0281(11) Uani 1 1 d . . .
N1 N 0.5139(2) 0.1437(2) 0.59981(19) 0.0211(11) Uani 1 1 d . . .
C1 C 0.4804(3) 0.0847(3) 0.5935(2) 0.0246(14) Uani 1 1 d . . .
H1A H 0.4614 0.0768 0.5550 0.029 Uiso 1 1 calc R . .
H1B H 0.4499 0.0914 0.6087 0.029 Uiso 1 1 calc R . .
C2 C 0.5133(3) 0.0267(3) 0.6184(2) 0.0246(14) Uani 1 1 d . . .
C3 C 0.5421(2) 0.0240(3) 0.6735(2) 0.0207(13) Uani 1 1 d . . .
C4 C 0.5702(3) -0.0317(3) 0.6976(2) 0.0240(14) Uani 1 1 d . . .
C5 C 0.5640(3) -0.0839(3) 0.6644(3) 0.0320(16) Uani 1 1 d . . .
H5A H 0.5816 -0.1220 0.6800 0.038 Uiso 1 1 calc R . .
C6 C 0.5337(3) -0.0832(3) 0.6101(3) 0.0367(18) Uani 1 1 d . . .
C7 C 0.5100(3) -0.0264(3) 0.5874(3) 0.0298(15) Uani 1 1 d . . .
H7A H 0.4912 -0.0239 0.5500 0.036 Uiso 1 1 calc R . .
C8 C 0.4725(3) 0.1908(3) 0.5683(2) 0.0248(14) Uani 1 1 d . . .
H8A H 0.4426 0.1959 0.5845 0.030 Uiso 1 1 calc R . .
H8B H 0.4534 0.1734 0.5323 0.030 Uiso 1 1 calc R . .
C9 C 0.4946(3) 0.2552(3) 0.5621(2) 0.0248(14) Uani 1 1 d . . .
C10 C 0.5240(3) 0.2913(3) 0.6070(2) 0.0237(14) Uani 1 1 d . . .
C11 C 0.5376(3) 0.3538(3) 0.6002(3) 0.0265(14) Uani 1 1 d . . .
C12 C 0.5243(3) 0.3752(4) 0.5487(3) 0.0361(17) Uani 1 1 d . . .
H12A H 0.5337 0.4173 0.5439 0.043 Uiso 1 1 calc R . .
C13 C 0.4983(3) 0.3396(4) 0.5036(3) 0.0411(19) Uani 1 1 d . . .
C14 C 0.4827(3) 0.2793(3) 0.5116(3) 0.0338(16) Uani 1 1 d . . .
H14A H 0.4634 0.2540 0.4817 0.041 Uiso 1 1 calc R . .
C15 C 0.5630(3) 0.1347(3) 0.5805(2) 0.0253(14) Uani 1 1 d . . .
H15A H 0.5474 0.1343 0.5412 0.030 Uiso 1 1 calc R . .
H15B H 0.5794 0.0928 0.5922 0.030 Uiso 1 1 calc R . .
C16 C 0.6110(3) 0.1810(3) 0.5975(2) 0.0258(14) Uani 1 1 d . . .
C17 C 0.6451(3) 0.1848(3) 0.6517(2) 0.0255(14) Uani 1 1 d . . .
C18 C 0.6988(3) 0.2165(3) 0.6669(3) 0.0277(15) Uani 1 1 d . . .
C19 C 0.7114(3) 0.2497(3) 0.6275(3) 0.0341(16) Uani 1 1 d . . .
H19A H 0.7461 0.2727 0.6373 0.041 Uiso 1 1 calc R . .
C20 C 0.6754(3) 0.2508(3) 0.5744(3) 0.0349(17) Uani 1 1 d . . .
C21 C 0.6263(3) 0.2143(3) 0.5600(3) 0.0294(15) Uani 1 1 d . . .
H21A H 0.6025 0.2121 0.5237 0.035 Uiso 1 1 calc R . .
C22 C 0.6064(3) -0.0359(3) 0.7575(2) 0.0231(13) Uani 1 1 d . . .
C23 C 0.6633(3) -0.1085(3) 0.8317(3) 0.0329(16) Uani 1 1 d . . .
H23A H 0.6751 -0.1530 0.8406 0.040 Uiso 1 1 calc R . .
C24 C 0.6979(3) 0.0003(4) 0.8277(3) 0.0359(17) Uani 1 1 d . . .
H24A H 0.7326 0.0272 0.8347 0.043 Uiso 1 1 calc R . .
C25 C 0.6115(3) -0.0192(3) 0.8519(3) 0.0319(16) Uani 1 1 d . . .
H25A H 0.5894 -0.0048 0.8746 0.038 Uiso 1 1 calc R . .
C26 C 0.6265(3) -0.1039(3) 0.7731(3) 0.0327(16) Uani 1 1 d . . .
H26A H 0.5927 -0.1314 0.7656 0.039 Uiso 1 1 calc R . .
H26B H 0.6490 -0.1184 0.7512 0.039 Uiso 1 1 calc R . .
C27 C 0.7164(3) -0.0683(4) 0.8418(3) 0.0362(17) Uani 1 1 d . . .
H27A H 0.7385 -0.0832 0.8198 0.043 Uiso 1 1 calc R . .
H27B H 0.7412 -0.0713 0.8796 0.043 Uiso 1 1 calc R . .
C28 C 0.6641(3) 0.0222(4) 0.8622(3) 0.0372(17) Uani 1 1 d . . .
H28A H 0.6885 0.0198 0.9002 0.045 Uiso 1 1 calc R . .
H28B H 0.6520 0.0662 0.8537 0.045 Uiso 1 1 calc R . .
C29 C 0.5731(3) -0.0153(3) 0.7933(2) 0.0269(15) Uani 1 1 d . . .
H29A H 0.5392 -0.0425 0.7869 0.032 Uiso 1 1 calc R . .
H29B H 0.5594 0.0282 0.7844 0.032 Uiso 1 1 calc R . .
C30 C 0.6307(3) -0.0863(4) 0.8662(3) 0.0361(17) Uani 1 1 d . . .
H30A H 0.6555 -0.0888 0.9040 0.043 Uiso 1 1 calc R . .
H30B H 0.5969 -0.1133 0.8608 0.043 Uiso 1 1 calc R . .
C31 C 0.6600(3) 0.0054(3) 0.7690(3) 0.0281(15) Uani 1 1 d . . .
H31A H 0.6820 -0.0080 0.7464 0.034 Uiso 1 1 calc R . .
H31B H 0.6483 0.0494 0.7603 0.034 Uiso 1 1 calc R . .
C32 C 0.5270(4) -0.1419(4) 0.5777(3) 0.064(3) Uani 1 1 d . . .
H32A H 0.4862 -0.1520 0.5614 0.096 Uiso 1 1 calc R . .
H32B H 0.5470 -0.1763 0.6007 0.096 Uiso 1 1 calc R . .
H32C H 0.5435 -0.1354 0.5498 0.096 Uiso 1 1 calc R . .
C33 C 0.5672(3) 0.3965(3) 0.6476(3) 0.0261(14) Uani 1 1 d . . .
C34 C 0.6007(3) 0.5065(3) 0.6794(3) 0.0360(17) Uani 1 1 d . . .
H34A H 0.6017 0.5506 0.6674 0.043 Uiso 1 1 calc R . .
C35 C 0.6606(3) 0.4155(3) 0.7233(3) 0.0391(18) Uani 1 1 d . . .
H35A H 0.7007 0.4000 0.7407 0.047 Uiso 1 1 calc R . .
C36 C 0.5681(4) 0.4365(4) 0.7370(3) 0.052(2) Uani 1 1 d . . .
H36A H 0.5480 0.4348 0.7634 0.062 Uiso 1 1 calc R . .
C37 C 0.5704(3) 0.4655(3) 0.6316(3) 0.0347(16) Uani 1 1 d . . .
H37A H 0.5910 0.4679 0.6061 0.042 Uiso 1 1 calc R . .
H37B H 0.5311 0.4816 0.6136 0.042 Uiso 1 1 calc R . .
C38 C 0.5693(4) 0.5039(4) 0.7189(4) 0.051(2) Uani 1 1 d . . .
H38A H 0.5297 0.5195 0.7020 0.061 Uiso 1 1 calc R . .
H38B H 0.5891 0.5307 0.7499 0.061 Uiso 1 1 calc R . .
C39 C 0.6290(4) 0.4122(4) 0.7627(3) 0.051(2) Uani 1 1 d . . .
H39A H 0.6495 0.4375 0.7945 0.061 Uiso 1 1 calc R . .
H39B H 0.6280 0.3684 0.7742 0.061 Uiso 1 1 calc R . .
C40 C 0.5352(3) 0.3963(3) 0.6882(3) 0.0371(18) Uani 1 1 d . . .
H40A H 0.4960 0.4132 0.6712 0.045 Uiso 1 1 calc R . .
H40B H 0.5320 0.3530 0.6997 0.045 Uiso 1 1 calc R . .
C41 C 0.6621(3) 0.4826(3) 0.7061(3) 0.0356(17) Uani 1 1 d . . .
H41A H 0.6831 0.4852 0.6809 0.043 Uiso 1 1 calc R . .
H41B H 0.6823 0.5089 0.7373 0.043 Uiso 1 1 calc R . .
C42 C 0.6295(3) 0.3742(3) 0.6757(3) 0.0297(15) Uani 1 1 d . . .
H42A H 0.6293 0.3306 0.6878 0.036 Uiso 1 1 calc R . .
H42B H 0.6503 0.3752 0.6503 0.036 Uiso 1 1 calc R . .
C43 C 0.4868(5) 0.3658(4) 0.4479(3) 0.071(3) Uani 1 1 d . . .
H43A H 0.4479 0.3543 0.4249 0.107 Uiso 1 1 calc R . .
H43B H 0.5146 0.3485 0.4334 0.107 Uiso 1 1 calc R . .
H43C H 0.4903 0.4114 0.4497 0.107 Uiso 1 1 calc R . .
C44 C 0.7398(3) 0.2149(3) 0.7249(3) 0.0300(15) Uani 1 1 d . . .
C45 C 0.7668(3) 0.1755(4) 0.8369(3) 0.046(2) Uani 1 1 d . . .
H45A H 0.7928 0.1726 0.8743 0.055 Uiso 1 1 calc R . .
H45B H 0.7302 0.1547 0.8339 0.055 Uiso 1 1 calc R . .
C46 C 0.7557(3) 0.2444(4) 0.8206(3) 0.048(2) Uani 1 1 d . . .
H46A H 0.7387 0.2663 0.8445 0.058 Uiso 1 1 calc R . .
C47 C 0.7937(3) 0.1431(4) 0.8010(3) 0.0391(18) Uani 1 1 d . . .
H47A H 0.8008 0.0983 0.8118 0.047 Uiso 1 1 calc R . .
C48 C 0.7973(3) 0.2469(4) 0.7312(3) 0.0403(19) Uani 1 1 d . . .
H48A H 0.8149 0.2263 0.7076 0.048 Uiso 1 1 calc R . .
H48B H 0.7904 0.2913 0.7204 0.048 Uiso 1 1 calc R . .
C49 C 0.8127(4) 0.2754(4) 0.8242(3) 0.061(3) Uani 1 1 d . . .
H49A H 0.8060 0.3199 0.8138 0.073 Uiso 1 1 calc R . .
H49B H 0.8397 0.2736 0.8613 0.073 Uiso 1 1 calc R . .
C50 C 0.8384(3) 0.2431(4) 0.7887(3) 0.052(2) Uani 1 1 d . . .
H50A H 0.8754 0.2638 0.7917 0.062 Uiso 1 1 calc R . .
C51 C 0.7532(3) 0.1464(3) 0.7430(3) 0.0302(15) Uani 1 1 d . . .
H51A H 0.7171 0.1243 0.7393 0.036 Uiso 1 1 calc R . .
H51B H 0.7711 0.1252 0.7200 0.036 Uiso 1 1 calc R . .
C52 C 0.8501(3) 0.1742(4) 0.8066(3) 0.047(2) Uani 1 1 d . . .
H52A H 0.8686 0.1523 0.7843 0.056 Uiso 1 1 calc R . .
H52B H 0.8762 0.1722 0.8440 0.056 Uiso 1 1 calc R . .
C53 C 0.7150(3) 0.2486(3) 0.7629(3) 0.0382(18) Uani 1 1 d . . .
H53A H 0.7082 0.2931 0.7525 0.046 Uiso 1 1 calc R . .
H53B H 0.6777 0.2296 0.7598 0.046 Uiso 1 1 calc R . .
C54 C 0.6904(4) 0.2910(5) 0.5345(3) 0.061(3) Uani 1 1 d . . .
H54A H 0.6904 0.2651 0.5044 0.091 Uiso 1 1 calc R . .
H54B H 0.7284 0.3094 0.5515 0.091 Uiso 1 1 calc R . .
H54C H 0.6619 0.3244 0.5218 0.091 Uiso 1 1 calc R . .
Na1 Na 0.72294(13) 0.45852(15) 0.94483(13) 0.0486(8) Uani 1 1 d . . .
C101 C 0.6688(5) 0.5219(7) 1.0286(5) 0.108(4) Uani 1 1 d U . .
H10A H 0.6675 0.5119 1.0638 0.163 Uiso 1 1 calc R . .
H10B H 0.6346 0.5459 1.0086 0.163 Uiso 1 1 calc R . .
H10C H 0.7031 0.5467 1.0326 0.163 Uiso 1 1 calc R . .
O102 O 0.6703(3) 0.4688(4) 1.0026(3) 0.0773(18) Uani 1 1 d U . .
C103 C 0.6189(5) 0.4347(6) 0.9889(5) 0.089(2) Uani 1 1 d U . .
H10D H 0.5873 0.4596 0.9642 0.106 Uiso 1 1 calc R . .
H10E H 0.6096 0.4264 1.0213 0.106 Uiso 1 1 calc R . .
C104 C 0.6242(5) 0.3732(6) 0.9629(5) 0.093(2) Uani 1 1 d U . .
H10F H 0.6482 0.3441 0.9903 0.111 Uiso 1 1 calc R . .
H10G H 0.5858 0.3542 0.9469 0.111 Uiso 1 1 calc R . .
O105 O 0.6504(3) 0.3820(4) 0.9208(3) 0.091(2) Uani 1 1 d U . .
C106 C 0.6420(6) 0.3326(6) 0.8903(5) 0.103(4) Uani 1 1 d U . .
H10H H 0.6010 0.3284 0.8699 0.154 Uiso 1 1 calc R . .
H10I H 0.6554 0.2953 0.9123 0.154 Uiso 1 1 calc R . .
H10J H 0.6632 0.3370 0.8658 0.154 Uiso 1 1 calc R . .
C201 C 0.7889(7) 0.3533(7) 1.0388(5) 0.115(5) Uani 1 1 d U . .
H20A H 0.8278 0.3466 1.0641 0.173 Uiso 1 1 calc R . .
H20B H 0.7707 0.3128 1.0266 0.173 Uiso 1 1 calc R . .
H20C H 0.7664 0.3765 1.0562 0.173 Uiso 1 1 calc R . .
O202 O 0.7915(4) 0.3860(4) 0.9970(3) 0.089(2) Uani 1 1 d U . .
C203 C 0.8156(6) 0.3519(7) 0.9661(5) 0.102(3) Uani 1 1 d U . .
H20D H 0.7874 0.3209 0.9448 0.122 Uiso 1 1 calc R . .
H20E H 0.8495 0.3290 0.9895 0.122 Uiso 1 1 calc R . .
C204 C 0.8330(5) 0.3942(7) 0.9297(5) 0.105(3) Uani 1 1 d U . .
H20F H 0.8639 0.4225 0.9509 0.126 Uiso 1 1 calc R . .
H20G H 0.8479 0.3689 0.9065 0.126 Uiso 1 1 calc R . .
O205 O 0.7836(3) 0.4312(5) 0.8969(3) 0.103(3) Uani 1 1 d U . .
C206 C 0.7907(6) 0.4570(8) 0.8545(5) 0.114(4) Uani 1 1 d U . .
H20H H 0.8150 0.4300 0.8418 0.171 Uiso 1 1 calc R . .
H20I H 0.8090 0.4980 0.8642 0.171 Uiso 1 1 calc R . .
H20J H 0.7533 0.4622 0.8264 0.171 Uiso 1 1 calc R . .
C301 C 0.8393(6) 0.5493(7) 0.9890(5) 0.119(5) Uani 1 1 d U . .
H30C H 0.8550 0.5908 1.0012 0.179 Uiso 1 1 calc R . .
H30D H 0.8528 0.5352 0.9607 0.179 Uiso 1 1 calc R . .
H30E H 0.8520 0.5198 1.0187 0.179 Uiso 1 1 calc R . .
O302 O 0.7787(4) 0.5523(4) 0.9694(3) 0.088(2) Uani 1 1 d U . .
C303 C 0.7591(6) 0.5986(7) 0.9271(6) 0.120(4) Uani 1 1 d U . .
H30F H 0.7716 0.5867 0.8971 0.144 Uiso 1 1 calc R . .
H30G H 0.7757 0.6400 0.9404 0.144 Uiso 1 1 calc R . .
C304 C 0.6938(6) 0.6016(7) 0.9084(6) 0.121(4) Uani 1 1 d U . .
H30H H 0.6817 0.6154 0.9382 0.146 Uiso 1 1 calc R . .
H30I H 0.6796 0.6326 0.8794 0.146 Uiso 1 1 calc R . .
O305 O 0.6686(4) 0.5404(4) 0.8895(4) 0.105(3) Uani 1 1 d U . .
C306 C 0.6125(5) 0.5412(6) 0.8718(6) 0.111(4) Uani 1 1 d U . .
H30J H 0.5988 0.5765 0.8474 0.166 Uiso 1 1 calc R . .
H30K H 0.5989 0.5457 0.9017 0.166 Uiso 1 1 calc R . .
H30L H 0.5978 0.5021 0.8530 0.166 Uiso 1 1 calc R . .
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'
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'
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
O1 U1 O2 150.27(15) . .
O1 U1 O3 81.51(16) . .
O2 U1 O3 86.76(16) . .
O1 U1 N1 76.15(15) . .
O2 U1 N1 74.48(16) . .
O3 U1 N1 75.40(15) . .
O1 U1 Se1 94.89(12) . .
O2 U1 Se1 114.48(12) . .
O3 U1 Se1 103.90(11) . .
N1 U1 Se1 171.03(12) . .
O1 U1 Se1 95.65(12) . 2_656
O2 U1 Se1 89.70(12) . 2_656
O3 U1 Se1 167.00(11) . 2_656
N1 U1 Se1 91.60(11) . 2_656
Se1 U1 Se1 88.95(5) . 2_656
O1 U1 U1 88.08(11) . 2_656
O2 U1 U1 115.32(11) . 2_656
O3 U1 U1 147.01(11) . 2_656
N1 U1 U1 132.18(11) . 2_656
Se1 U1 U1 45.72(2) . 2_656
Se1 U1 U1 44.77(3) 2_656 2_656
O3 U1A O1 85.4(5) . .
O3 U1A O2 85.1(6) . .
O1 U1A O2 127.2(9) . .
O3 U1A Se1A 133.3(7) . .
O1 U1A Se1A 136.4(6) . .
O2 U1A Se1A 82.5(6) . .
U1 Se1 U1 89.52(3) . 2_656
U1A Se1A Se1A 79.5(7) . 2_656
C3 O1 U1 143.3(4) . .
C3 O1 U1A 148.9(5) . .
C10 O2 U1 146.4(4) . .
C10 O2 U1A 155.3(5) . .
C17 O3 U1A 137.8(7) . .
C17 O3 U1 128.0(4) . .
C8 N1 C1 105.1(5) . .
C8 N1 C15 112.4(5) . .
C1 N1 C15 110.0(5) . .
C8 N1 U1 107.0(4) . .
C1 N1 U1 106.9(3) . .
C15 N1 U1 114.8(3) . .
N1 C1 C2 116.8(5) . .
N1 C1 H1A 108.1 . .
C2 C1 H1A 108.1 . .
N1 C1 H1B 108.1 . .
C2 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C7 C2 C3 119.9(6) . .
C7 C2 C1 119.7(5) . .
C3 C2 C1 120.0(6) . .
O1 C3 C2 117.9(6) . .
O1 C3 C4 121.6(5) . .
C2 C3 C4 120.4(6) . .
C5 C4 C3 116.8(6) . .
C5 C4 C22 120.5(6) . .
C3 C4 C22 122.6(5) . .
C6 C5 C4 123.8(6) . .
C6 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
C5 C6 C7 117.5(6) . .
C5 C6 C32 120.6(7) . .
C7 C6 C32 121.9(6) . .
C2 C7 C6 121.3(6) . .
C2 C7 H7A 119.3 . .
C6 C7 H7A 119.3 . .
N1 C8 C9 118.3(5) . .
N1 C8 H8A 107.7 . .
C9 C8 H8A 107.7 . .
N1 C8 H8B 107.7 . .
C9 C8 H8B 107.7 . .
H8A C8 H8B 107.1 . .
C14 C9 C10 120.3(6) . .
C14 C9 C8 119.0(6) . .
C10 C9 C8 120.6(6) . .
O2 C10 C9 118.1(6) . .
O2 C10 C11 122.5(6) . .
C9 C10 C11 119.4(6) . .
C12 C11 C10 117.3(6) . .
C12 C11 C33 120.8(6) . .
C10 C11 C33 121.9(6) . .
C11 C12 C13 124.6(7) . .
C11 C12 H12A 117.7 . .
C13 C12 H12A 117.7 . .
C12 C13 C14 116.7(6) . .
C12 C13 C43 121.6(7) . .
C14 C13 C43 121.7(7) . .
C9 C14 C13 121.6(7) . .
C9 C14 H14A 119.2 . .
C13 C14 H14A 119.2 . .
N1 C15 C16 118.1(5) . .
N1 C15 H15A 107.8 . .
C16 C15 H15A 107.8 . .
N1 C15 H15B 107.8 . .
C16 C15 H15B 107.8 . .
H15A C15 H15B 107.1 . .
C21 C16 C17 120.0(6) . .
C21 C16 C15 120.6(6) . .
C17 C16 C15 119.0(6) . .
O3 C17 C16 118.6(5) . .
O3 C17 C18 121.9(5) . .
C16 C17 C18 119.5(6) . .
C19 C18 C17 117.3(6) . .
C19 C18 C44 122.3(6) . .
C17 C18 C44 120.4(6) . .
C20 C19 C18 123.3(6) . .
C20 C19 H19A 118.3 . .
C18 C19 H19A 118.3 . .
C21 C20 C19 117.8(6) . .
C21 C20 C54 122.0(7) . .
C19 C20 C54 120.3(7) . .
C20 C21 C16 121.5(6) . .
C20 C21 H21A 119.3 . .
C16 C21 H21A 119.3 . .
C29 C22 C31 109.2(5) . .
C29 C22 C26 107.3(5) . .
C31 C22 C26 108.0(5) . .
C29 C22 C4 112.7(5) . .
C31 C22 C4 109.0(5) . .
C26 C22 C4 110.5(5) . .
C30 C23 C27 109.4(6) . .
C30 C23 C26 110.9(5) . .
C27 C23 C26 108.6(6) . .
C30 C23 H23A 109.3 . .
C27 C23 H23A 109.3 . .
C26 C23 H23A 109.3 . .
C28 C24 C31 109.3(5) . .
C28 C24 C27 108.8(6) . .
C31 C24 C27 110.1(6) . .
C28 C24 H24A 109.5 . .
C31 C24 H24A 109.5 . .
C27 C24 H24A 109.5 . .
C30 C25 C28 109.2(6) . .
C30 C25 C29 109.8(6) . .
C28 C25 C29 110.2(6) . .
C30 C25 H25A 109.2 . .
C28 C25 H25A 109.2 . .
C29 C25 H25A 109.2 . .
C23 C26 C22 111.2(6) . .
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 . .
C23 C27 C24 109.1(5) . .
C23 C27 H27A 109.9 . .
C24 C27 H27A 109.9 . .
C23 C27 H27B 109.9 . .
C24 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
C25 C28 C24 109.4(6) . .
C25 C28 H28A 109.8 . .
C24 C28 H28A 109.8 . .
C25 C28 H28B 109.8 . .
C24 C28 H28B 109.8 . .
H28A C28 H28B 108.3 . .
C22 C29 C25 110.2(5) . .
C22 C29 H29A 109.6 . .
C25 C29 H29A 109.6 . .
C22 C29 H29B 109.6 . .
C25 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C23 C30 C25 109.5(6) . .
C23 C30 H30A 109.8 . .
C25 C30 H30A 109.8 . .
C23 C30 H30B 109.8 . .
C25 C30 H30B 109.8 . .
H30A C30 H30B 108.2 . .
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 C42 109.4(5) . .
C11 C33 C37 113.3(5) . .
C42 C33 C37 106.9(5) . .
C11 C33 C40 111.5(5) . .
C42 C33 C40 109.1(6) . .
C37 C33 C40 106.6(5) . .
C37 C34 C38 110.0(6) . .
C37 C34 C41 109.0(6) . .
C38 C34 C41 109.3(6) . .
C37 C34 H34A 109.5 . .
C38 C34 H34A 109.5 . .
C41 C34 H34A 109.5 . .
C41 C35 C39 109.3(6) . .
C41 C35 C42 110.6(6) . .
C39 C35 C42 108.7(6) . .
C41 C35 H35A 109.4 . .
C39 C35 H35A 109.4 . .
C42 C35 H35A 109.4 . .
C39 C36 C38 110.0(7) . .
C39 C36 C40 110.2(7) . .
C38 C36 C40 108.7(7) . .
C39 C36 H36A 109.3 . .
C38 C36 H36A 109.3 . .
C40 C36 H36A 109.3 . .
C34 C37 C33 112.0(6) . .
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 . .
C34 C38 C36 109.2(6) . .
C34 C38 H38A 109.8 . .
C36 C38 H38A 109.8 . .
C34 C38 H38B 109.8 . .
C36 C38 H38B 109.8 . .
H38A C38 H38B 108.3 . .
C35 C39 C36 110.0(6) . .
C35 C39 H39A 109.7 . .
C36 C39 H39A 109.7 . .
C35 C39 H39B 109.7 . .
C36 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C36 C40 C33 110.1(6) . .
C36 C40 H40A 109.6 . .
C33 C40 H40A 109.6 . .
C36 C40 H40B 109.6 . .
C33 C40 H40B 109.6 . .
H40A C40 H40B 108.2 . .
C35 C41 C34 109.5(6) . .
C35 C41 H41A 109.8 . .
C34 C41 H41A 109.8 . .
C35 C41 H41B 109.8 . .
C34 C41 H41B 109.8 . .
H41A C41 H41B 108.2 . .
C35 C42 C33 111.2(6) . .
C35 C42 H42A 109.4 . .
C33 C42 H42A 109.4 . .
C35 C42 H42B 109.4 . .
C33 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 C53 112.5(5) . .
C18 C44 C48 111.4(6) . .
C53 C44 C48 106.9(6) . .
C18 C44 C51 109.5(5) . .
C53 C44 C51 109.2(6) . .
C48 C44 C51 107.2(5) . .
C47 C45 C46 109.4(7) . .
C47 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
C47 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
C53 C46 C45 109.6(6) . .
C53 C46 C49 108.1(7) . .
C45 C46 C49 109.0(7) . .
C53 C46 H46A 110.0 . .
C45 C46 H46A 110.0 . .
C49 C46 H46A 110.0 . .
C52 C47 C45 109.6(7) . .
C52 C47 C51 110.0(6) . .
C45 C47 C51 110.1(6) . .
C52 C47 H47A 109.1 . .
C45 C47 H47A 109.1 . .
C51 C47 H47A 109.1 . .
C50 C48 C44 110.8(6) . .
C50 C48 H48A 109.5 . .
C44 C48 H48A 109.5 . .
C50 C48 H48B 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
C50 C49 C46 110.5(6) . .
C50 C49 H49A 109.6 . .
C46 C49 H49A 109.6 . .
C50 C49 H49B 109.6 . .
C46 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 C48 109.7(7) . .
C49 C50 C52 108.7(7) . .
C48 C50 C52 110.6(7) . .
C49 C50 H50A 109.2 . .
C48 C50 H50A 109.2 . .
C52 C50 H50A 109.2 . .
C47 C51 C44 110.9(6) . .
C47 C51 H51A 109.5 . .
C44 C51 H51A 109.5 . .
C47 C51 H51B 109.5 . .
C44 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
C47 C52 C50 108.6(6) . .
C47 C52 H52A 110.0 . .
C50 C52 H52A 110.0 . .
C47 C52 H52B 110.0 . .
C50 C52 H52B 110.0 . .
H52A C52 H52B 108.3 . .
C46 C53 C44 111.4(6) . .
C46 C53 H53A 109.3 . .
C44 C53 H53A 109.3 . .
C46 C53 H53B 109.3 . .
C44 C53 H53B 109.3 . .
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 . .
O105 Na1 O102 72.4(3) . .
O105 Na1 O202 91.9(3) . .
O102 Na1 O202 97.1(3) . .
O105 Na1 O205 104.5(3) . .
O102 Na1 O205 169.0(4) . .
O202 Na1 O205 72.3(3) . .
O105 Na1 O305 97.2(3) . .
O102 Na1 O305 91.0(3) . .
O202 Na1 O305 169.4(3) . .
O205 Na1 O305 99.9(3) . .
O105 Na1 O302 166.5(3) . .
O102 Na1 O302 98.1(3) . .
O202 Na1 O302 99.0(3) . .
O205 Na1 O302 86.5(3) . .
O305 Na1 O302 72.9(3) . .
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 . .
C101 O102 C103 112.9(9) . .
C101 O102 Na1 122.9(7) . .
C103 O102 Na1 116.2(6) . .
O102 C103 C104 110.8(9) . .
O102 C103 H10D 109.5 . .
C104 C103 H10D 109.5 . .
O102 C103 H10E 109.5 . .
C104 C103 H10E 109.5 . .
H10D C103 H10E 108.1 . .
O105 C104 C103 111.5(10) . .
O105 C104 H10F 109.3 . .
C103 C104 H10F 109.3 . .
O105 C104 H10G 109.3 . .
C103 C104 H10G 109.3 . .
H10F C104 H10G 108.0 . .
C106 O105 C104 110.6(9) . .
C106 O105 Na1 132.4(8) . .
C104 O105 Na1 111.9(6) . .
O105 C106 H10H 109.5 . .
O105 C106 H10I 109.5 . .
H10H C106 H10I 109.5 . .
O105 C106 H10J 109.5 . .
H10H C106 H10J 109.5 . .
H10I C106 H10J 109.5 . .
O202 C201 H20A 109.5 . .
O202 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
O202 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C201 O202 C203 112.3(11) . .
C201 O202 Na1 126.9(9) . .
C203 O202 Na1 111.3(7) . .
O202 C203 C204 110.7(12) . .
O202 C203 H20D 109.5 . .
C204 C203 H20D 109.5 . .
O202 C203 H20E 109.5 . .
C204 C203 H20E 109.5 . .
H20D C203 H20E 108.1 . .
O205 C204 C203 110.1(10) . .
O205 C204 H20F 109.6 . .
C203 C204 H20F 109.6 . .
O205 C204 H20G 109.6 . .
C203 C204 H20G 109.6 . .
H20F C204 H20G 108.2 . .
C206 O205 C204 113.9(10) . .
C206 O205 Na1 131.3(9) . .
C204 O205 Na1 111.4(7) . .
O205 C206 H20H 109.5 . .
O205 C206 H20I 109.5 . .
H20H C206 H20I 109.5 . .
O205 C206 H20J 109.5 . .
H20H C206 H20J 109.5 . .
H20I C206 H20J 109.5 . .
O302 C301 H30C 109.5 . .
O302 C301 H30D 109.5 . .
H30C C301 H30D 109.5 . .
O302 C301 H30E 109.5 . .
H30C C301 H30E 109.5 . .
H30D C301 H30E 109.5 . .
C301 O302 C303 110.2(9) . .
C301 O302 Na1 120.3(8) . .
C303 O302 Na1 110.4(7) . .
O302 C303 C304 108.3(11) . .
O302 C303 H30F 110.0 . .
C304 C303 H30F 110.0 . .
O302 C303 H30G 110.0 . .
C304 C303 H30G 110.0 . .
H30F C303 H30G 108.4 . .
O305 C304 C303 110.7(12) . .
O305 C304 H30H 109.5 . .
C303 C304 H30H 109.5 . .
O305 C304 H30I 109.5 . .
C303 C304 H30I 109.5 . .
H30H C304 H30I 108.1 . .
C306 O305 C304 112.7(10) . .
C306 O305 Na1 122.5(9) . .
C304 O305 Na1 111.0(8) . .
O305 C306 H30J 109.5 . .
O305 C306 H30K 109.5 . .
H30J C306 H30K 109.5 . .
O305 C306 H30L 109.5 . .
H30J C306 H30L 109.5 . .
H30K C306 H30L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.169(4) .
U1 O2 2.201(4) .
U1 O3 2.225(4) .
U1 N1 2.612(5) .
U1 Se1 2.8189(13) .
U1 Se1 2.8657(13) 2_656
U1 U1 4.0028(9) 2_656
U1A O3 1.986(13) .
U1A O1 2.235(14) .
U1A O2 2.48(2) .
U1A Se1A 2.710(18) .
Se1 U1 2.8656(13) 2_656
Se1A Se1A 2.75(3) 2_656
O1 C3 1.338(7) .
O2 C10 1.347(7) .
O3 C17 1.333(7) .
N1 C8 1.480(8) .
N1 C1 1.490(8) .
N1 C15 1.494(7) .
C1 C2 1.511(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.394(9) .
C2 C3 1.402(8) .
C3 C4 1.419(9) .
C4 C5 1.404(9) .
C4 C22 1.550(8) .
C5 C6 1.390(9) .
C5 H5A 0.9500 .
C6 C7 1.396(9) .
C6 C32 1.504(10) .
C7 H7A 0.9500 .
C8 C9 1.514(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.384(9) .
C9 C10 1.404(9) .
C10 C11 1.407(9) .
C11 C12 1.384(9) .
C11 C33 1.532(9) .
C12 C13 1.384(10) .
C12 H12A 0.9500 .
C13 C14 1.385(10) .
C13 C43 1.529(10) .
C14 H14A 0.9500 .
C15 C16 1.497(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.392(9) .
C16 C17 1.409(8) .
C17 C18 1.425(9) .
C18 C19 1.399(9) .
C18 C44 1.537(9) .
C19 C20 1.395(9) .
C19 H19A 0.9500 .
C20 C21 1.388(9) .
C20 C54 1.517(10) .
C21 H21A 0.9500 .
C22 C29 1.534(8) .
C22 C31 1.539(9) .
C22 C26 1.549(9) .
C23 C30 1.502(9) .
C23 C27 1.521(10) .
C23 C26 1.525(9) .
C23 H23A 1.0000 .
C24 C28 1.525(10) .
C24 C31 1.533(9) .
C24 C27 1.547(10) .
C24 H24A 1.0000 .
C25 C30 1.521(10) .
C25 C28 1.522(10) .
C25 C29 1.534(8) .
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 C42 1.547(9) .
C33 C37 1.548(9) .
C33 C40 1.557(9) .
C34 C37 1.521(10) .
C34 C38 1.522(10) .
C34 C41 1.532(10) .
C34 H34A 1.0000 .
C35 C41 1.513(10) .
C35 C39 1.522(11) .
C35 C42 1.525(9) .
C35 H35A 1.0000 .
C36 C39 1.523(12) .
C36 C38 1.525(11) .
C36 C40 1.543(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 C53 1.542(10) .
C44 C48 1.543(9) .
C44 C51 1.545(9) .
C45 C47 1.519(11) .
C45 C46 1.535(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C53 1.530(9) .
C46 C49 1.540(12) .
C46 H46A 1.0000 .
C47 C52 1.513(10) .
C47 C51 1.533(9) .
C47 H47A 1.0000 .
C48 C50 1.530(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.490(13) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C52 1.547(11) .
C50 H50A 1.0000 .
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 O105 2.355(8) .
Na1 O102 2.363(7) .
Na1 O202 2.370(9) .
Na1 O205 2.373(8) .
Na1 O305 2.389(10) .
Na1 O302 2.400(8) .
C101 O102 1.342(13) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
O102 C103 1.406(11) .
C103 C104 1.517(15) .
C103 H10D 0.9900 .
C103 H10E 0.9900 .
C104 O105 1.502(13) .
C104 H10F 0.9900 .
C104 H10G 0.9900 .
O105 C106 1.309(12) .
C106 H10H 0.9800 .
C106 H10I 0.9800 .
C106 H10J 0.9800 .
C201 O202 1.345(14) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
O202 C203 1.386(13) .
C203 C204 1.504(18) .
C203 H20D 0.9900 .
C203 H20E 0.9900 .
C204 O205 1.470(14) .
C204 H20F 0.9900 .
C204 H20G 0.9900 .
O205 C206 1.330(13) .
C206 H20H 0.9800 .
C206 H20I 0.9800 .
C206 H20J 0.9800 .
C301 O302 1.414(14) .
C301 H30C 0.9800 .
C301 H30D 0.9800 .
C301 H30E 0.9800 .
O302 C303 1.459(15) .
C303 C304 1.528(18) .
C303 H30F 0.9900 .
C303 H30G 0.9900 .
C304 O305 1.466(14) .
C304 H30H 0.9900 .
C304 H30I 0.9900 .
O305 C306 1.311(13) .
C306 H30J 0.9800 .
C306 H30K 0.9800 .
C306 H30L 0.9800 .
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
O1 U1 Se1 U1 -82.51(12) . 2_656
O2 U1 Se1 U1 102.26(13) . 2_656
O3 U1 Se1 U1 -164.96(13) . 2_656
Se1 U1 Se1 U1 13.07(11) 2_656 2_656
O3 U1A Se1A Se1A 135.8(15) . 2_656
O1 U1A Se1A Se1A -78.3(15) . 2_656
O2 U1A Se1A Se1A 59.9(5) . 2_656
O2 U1 O1 C3 6.4(8) . .
O3 U1 O1 C3 -61.5(6) . .
N1 U1 O1 C3 15.5(6) . .
Se1 U1 O1 C3 -164.8(6) . .
Se1 U1 O1 C3 105.8(6) 2_656 .
U1 U1 O1 C3 149.9(6) 2_656 .
O2 U1 O1 U1A 127.6(12) . .
O3 U1 O1 U1A 59.7(11) . .
N1 U1 O1 U1A 136.7(11) . .
Se1 U1 O1 U1A -43.6(11) . .
Se1 U1 O1 U1A -133.0(11) 2_656 .
U1 U1 O1 U1A -88.9(11) 2_656 .
O3 U1A O1 C3 -24.5(18) . .
O2 U1A O1 C3 55.8(17) . .
Se1A U1A O1 C3 179.7(9) . .
O3 U1A O1 U1 -106.2(14) . .
O2 U1A O1 U1 -26.0(8) . .
Se1A U1A O1 U1 98.0(17) . .
O1 U1 O2 C10 16.7(9) . .
O3 U1 O2 C10 83.3(7) . .
N1 U1 O2 C10 7.5(7) . .
Se1 U1 O2 C10 -172.9(6) . .
Se1 U1 O2 C10 -84.2(7) 2_656 .
U1 U1 O2 C10 -122.2(7) 2_656 .
O1 U1 O2 U1A -122.9(13) . .
O3 U1 O2 U1A -56.3(12) . .
N1 U1 O2 U1A -132.0(12) . .
Se1 U1 O2 U1A 47.5(12) . .
Se1 U1 O2 U1A 136.2(12) 2_656 .
U1 U1 O2 U1A 98.2(12) 2_656 .
O3 U1A O2 C10 51.5(15) . .
O1 U1A O2 C10 -28.9(17) . .
Se1A U1A O2 C10 -173.7(11) . .
O3 U1A O2 U1 110.9(14) . .
O1 U1A O2 U1 30.5(8) . .
Se1A U1A O2 U1 -114.2(13) . .
O1 U1A O3 C17 132.0(7) . .
O2 U1A O3 C17 4.1(11) . .
Se1A U1A O3 C17 -70.8(19) . .
O1 U1A O3 U1 74.1(13) . .
O2 U1A O3 U1 -53.9(16) . .
Se1A U1A O3 U1 -129(3) . .
O1 U1 O3 C17 133.7(5) . .
O2 U1 O3 C17 -18.9(5) . .
N1 U1 O3 C17 55.9(5) . .
Se1 U1 O3 C17 -133.3(5) . .
Se1 U1 O3 C17 55.5(9) 2_656 .
U1 U1 O3 C17 -153.3(4) 2_656 .
O1 U1 O3 U1A -92.6(16) . .
O2 U1 O3 U1A 114.8(16) . .
N1 U1 O3 U1A -170.4(16) . .
Se1 U1 O3 U1A 0.4(16) . .
Se1 U1 O3 U1A -170.8(17) 2_656 .
U1 U1 O3 U1A -19.6(16) 2_656 .
O1 U1 N1 C8 144.6(4) . .
O2 U1 N1 C8 -40.1(4) . .
O3 U1 N1 C8 -130.7(4) . .
Se1 U1 N1 C8 49.2(3) 2_656 .
U1 U1 N1 C8 70.3(4) 2_656 .
O1 U1 N1 C1 32.5(3) . .
O2 U1 N1 C1 -152.2(4) . .
O3 U1 N1 C1 117.1(4) . .
Se1 U1 N1 C1 -63.0(3) 2_656 .
U1 U1 N1 C1 -41.9(4) 2_656 .
O1 U1 N1 C15 -89.9(4) . .
O2 U1 N1 C15 85.4(4) . .
O3 U1 N1 C15 -5.2(4) . .
Se1 U1 N1 C15 174.7(4) 2_656 .
U1 U1 N1 C15 -164.2(3) 2_656 .
C8 N1 C1 C2 175.5(5) . .
C15 N1 C1 C2 54.3(7) . .
U1 N1 C1 C2 -71.0(6) . .
N1 C1 C2 C7 -125.5(6) . .
N1 C1 C2 C3 61.2(8) . .
U1 O1 C3 C2 -32.9(9) . .
U1A O1 C3 C2 -60.4(15) . .
U1 O1 C3 C4 146.6(5) . .
U1A O1 C3 C4 119.2(14) . .
C7 C2 C3 O1 -177.5(5) . .
C1 C2 C3 O1 -4.3(9) . .
C7 C2 C3 C4 3.0(9) . .
C1 C2 C3 C4 176.2(5) . .
O1 C3 C4 C5 176.1(5) . .
C2 C3 C4 C5 -4.4(9) . .
O1 C3 C4 C22 -4.3(9) . .
C2 C3 C4 C22 175.3(6) . .
C3 C4 C5 C6 1.7(10) . .
C22 C4 C5 C6 -178.0(7) . .
C4 C5 C6 C7 2.4(11) . .
C4 C5 C6 C32 -177.4(8) . .
C3 C2 C7 C6 1.4(10) . .
C1 C2 C7 C6 -171.8(6) . .
C5 C6 C7 C2 -4.0(11) . .
C32 C6 C7 C2 175.8(8) . .
C1 N1 C8 C9 -174.2(5) . .
C15 N1 C8 C9 -54.5(7) . .
U1 N1 C8 C9 72.4(6) . .
N1 C8 C9 C14 126.1(6) . .
N1 C8 C9 C10 -57.3(8) . .
U1 O2 C10 C9 8.3(10) . .
U1A O2 C10 C9 29.9(15) . .
U1 O2 C10 C11 -171.1(5) . .
U1A O2 C10 C11 -149.5(11) . .
C14 C9 C10 O2 -174.9(6) . .
C8 C9 C10 O2 8.6(9) . .
C14 C9 C10 C11 4.6(9) . .
C8 C9 C10 C11 -172.0(5) . .
O2 C10 C11 C12 175.3(6) . .
C9 C10 C11 C12 -4.1(9) . .
O2 C10 C11 C33 -3.5(9) . .
C9 C10 C11 C33 177.1(6) . .
C10 C11 C12 C13 0.4(11) . .
C33 C11 C12 C13 179.3(7) . .
C11 C12 C13 C14 2.8(12) . .
C11 C12 C13 C43 -177.8(8) . .
C10 C9 C14 C13 -1.2(10) . .
C8 C9 C14 C13 175.4(7) . .
C12 C13 C14 C9 -2.4(11) . .
C43 C13 C14 C9 178.2(8) . .
C8 N1 C15 C16 80.7(7) . .
C1 N1 C15 C16 -162.5(5) . .
U1 N1 C15 C16 -41.9(7) . .
N1 C15 C16 C21 -122.3(6) . .
N1 C15 C16 C17 65.4(8) . .
U1A O3 C17 C16 -72.3(11) . .
U1 O3 C17 C16 -55.4(8) . .
U1A O3 C17 C18 107.1(10) . .
U1 O3 C17 C18 124.1(6) . .
C21 C16 C17 O3 171.6(6) . .
C15 C16 C17 O3 -16.1(9) . .
C21 C16 C17 C18 -7.9(10) . .
C15 C16 C17 C18 164.4(6) . .
O3 C17 C18 C19 -171.0(6) . .
C16 C17 C18 C19 8.5(10) . .
O3 C17 C18 C44 7.5(10) . .
C16 C17 C18 C44 -173.0(6) . .
C17 C18 C19 C20 -2.9(11) . .
C44 C18 C19 C20 178.7(7) . .
C18 C19 C20 C21 -3.4(11) . .
C18 C19 C20 C54 176.5(7) . .
C19 C20 C21 C16 4.3(11) . .
C54 C20 C21 C16 -175.6(7) . .
C17 C16 C21 C20 1.3(10) . .
C15 C16 C21 C20 -170.8(6) . .
C5 C4 C22 C29 -125.9(6) . .
C3 C4 C22 C29 54.5(8) . .
C5 C4 C22 C31 112.7(7) . .
C3 C4 C22 C31 -67.0(7) . .
C5 C4 C22 C26 -5.9(8) . .
C3 C4 C22 C26 174.5(6) . .
C30 C23 C26 C22 58.6(8) . .
C27 C23 C26 C22 -61.7(7) . .
C29 C22 C26 C23 -57.9(7) . .
C31 C22 C26 C23 59.7(7) . .
C4 C22 C26 C23 178.9(5) . .
C30 C23 C27 C24 -60.6(7) . .
C26 C23 C27 C24 60.6(7) . .
C28 C24 C27 C23 59.6(7) . .
C31 C24 C27 C23 -60.1(7) . .
C30 C25 C28 C24 60.7(7) . .
C29 C25 C28 C24 -60.1(7) . .
C31 C24 C28 C25 60.5(7) . .
C27 C24 C28 C25 -59.7(7) . .
C31 C22 C29 C25 -57.5(7) . .
C26 C22 C29 C25 59.3(7) . .
C4 C22 C29 C25 -178.8(5) . .
C30 C25 C29 C22 -61.5(7) . .
C28 C25 C29 C22 58.9(7) . .
C27 C23 C30 C25 61.6(7) . .
C26 C23 C30 C25 -58.2(8) . .
C28 C25 C30 C23 -61.4(7) . .
C29 C25 C30 C23 59.5(7) . .
C28 C24 C31 C22 -60.2(7) . .
C27 C24 C31 C22 59.2(7) . .
C29 C22 C31 C24 58.5(7) . .
C26 C22 C31 C24 -57.8(7) . .
C4 C22 C31 C24 -177.9(5) . .
C12 C11 C33 C42 -109.6(7) . .
C10 C11 C33 C42 69.1(7) . .
C12 C11 C33 C37 9.5(9) . .
C10 C11 C33 C37 -171.8(6) . .
C12 C11 C33 C40 129.7(7) . .
C10 C11 C33 C40 -51.6(8) . .
C38 C34 C37 C33 -59.3(8) . .
C41 C34 C37 C33 60.6(7) . .
C11 C33 C37 C34 -179.1(5) . .
C42 C33 C37 C34 -58.5(7) . .
C40 C33 C37 C34 58.0(7) . .
C37 C34 C38 C36 59.7(9) . .
C41 C34 C38 C36 -59.9(8) . .
C39 C36 C38 C34 59.1(9) . .
C40 C36 C38 C34 -61.5(9) . .
C41 C35 C39 C36 59.5(8) . .
C42 C35 C39 C36 -61.4(8) . .
C38 C36 C39 C35 -59.0(8) . .
C40 C36 C39 C35 60.8(8) . .
C39 C36 C40 C33 -57.8(8) . .
C38 C36 C40 C33 62.8(8) . .
C11 C33 C40 C36 176.5(6) . .
C42 C33 C40 C36 55.6(8) . .
C37 C33 C40 C36 -59.5(8) . .
C39 C35 C41 C34 -60.3(8) . .
C42 C35 C41 C34 59.4(8) . .
C37 C34 C41 C35 -59.3(8) . .
C38 C34 C41 C35 60.9(8) . .
C41 C35 C42 C33 -59.5(8) . .
C39 C35 C42 C33 60.5(8) . .
C11 C33 C42 C35 -179.9(5) . .
C37 C33 C42 C35 57.1(7) . .
C40 C33 C42 C35 -57.8(7) . .
C19 C18 C44 C53 113.0(7) . .
C17 C18 C44 C53 -65.3(8) . .
C19 C18 C44 C48 -7.0(9) . .
C17 C18 C44 C48 174.6(6) . .
C19 C18 C44 C51 -125.4(7) . .
C17 C18 C44 C51 56.2(8) . .
C47 C45 C46 C53 60.0(8) . .
C47 C45 C46 C49 -58.1(8) . .
C46 C45 C47 C52 60.6(8) . .
C46 C45 C47 C51 -60.4(8) . .
C18 C44 C48 C50 -178.1(6) . .
C53 C44 C48 C50 58.6(8) . .
C51 C44 C48 C50 -58.3(8) . .
C53 C46 C49 C50 -59.8(9) . .
C45 C46 C49 C50 59.3(8) . .
C46 C49 C50 C48 60.4(9) . .
C46 C49 C50 C52 -60.8(8) . .
C44 C48 C50 C49 -60.6(9) . .
C44 C48 C50 C52 59.4(9) . .
C52 C47 C51 C44 -61.7(8) . .
C45 C47 C51 C44 59.1(8) . .
C18 C44 C51 C47 -179.5(6) . .
C53 C44 C51 C47 -56.0(7) . .
C48 C44 C51 C47 59.5(7) . .
C45 C47 C52 C50 -61.8(8) . .
C51 C47 C52 C50 59.4(9) . .
C49 C50 C52 C47 61.8(8) . .
C48 C50 C52 C47 -58.7(9) . .
C45 C46 C53 C44 -58.6(9) . .
C49 C46 C53 C44 60.0(8) . .
C18 C44 C53 C46 178.0(6) . .
C48 C44 C53 C46 -59.5(8) . .
C51 C44 C53 C46 56.2(8) . .
O105 Na1 O102 C101 -157.4(10) . .
O202 Na1 O102 C101 112.9(9) . .
O205 Na1 O102 C101 127.1(16) . .
O305 Na1 O102 C101 -60.1(9) . .
O302 Na1 O102 C101 12.7(9) . .
O105 Na1 O102 C103 -10.8(8) . .
O202 Na1 O102 C103 -100.5(8) . .
O205 Na1 O102 C103 -86.3(17) . .
O305 Na1 O102 C103 86.5(8) . .
O302 Na1 O102 C103 159.3(8) . .
C101 O102 C103 C104 -176.2(11) . .
Na1 O102 C103 C104 33.9(13) . .
O102 C103 C104 O105 -47.0(14) . .
C103 C104 O105 C106 -164.5(11) . .
C103 C104 O105 Na1 37.4(12) . .
O102 Na1 O105 C106 -166.5(11) . .
O202 Na1 O105 C106 -69.7(11) . .
O205 Na1 O105 C106 2.5(11) . .
O305 Na1 O105 C106 104.7(11) . .
O302 Na1 O105 C106 146.6(14) . .
O102 Na1 O105 C104 -14.8(7) . .
O202 Na1 O105 C104 82.1(8) . .
O205 Na1 O105 C104 154.2(8) . .
O305 Na1 O105 C104 -103.5(8) . .
O302 Na1 O105 C104 -61.6(16) . .
O105 Na1 O202 C201 -59.3(10) . .
O102 Na1 O202 C201 13.2(10) . .
O205 Na1 O202 C201 -164.0(10) . .
O305 Na1 O202 C201 152.2(16) . .
O302 Na1 O202 C201 112.6(9) . .
O105 Na1 O202 C203 84.2(9) . .
O102 Na1 O202 C203 156.7(8) . .
O205 Na1 O202 C203 -20.4(8) . .
O305 Na1 O202 C203 -64.2(19) . .
O302 Na1 O202 C203 -103.8(9) . .
C201 O202 C203 C204 -164.0(11) . .
Na1 O202 C203 C204 46.9(12) . .
O202 C203 C204 O205 -55.9(14) . .
C203 C204 O205 C206 -163.1(12) . .
C203 C204 O205 Na1 35.4(13) . .
O105 Na1 O205 C206 106.4(11) . .
O102 Na1 O205 C206 178.9(14) . .
O202 Na1 O205 C206 -166.3(11) . .
O305 Na1 O205 C206 6.2(11) . .
O302 Na1 O205 C206 -65.8(11) . .
O105 Na1 O205 C204 -96.4(8) . .
O102 Na1 O205 C204 -24(2) . .
O202 Na1 O205 C204 -9.1(8) . .
O305 Na1 O205 C204 163.5(8) . .
O302 Na1 O205 C204 91.5(8) . .
O105 Na1 O302 C301 166.5(13) . .
O102 Na1 O302 C301 121.9(8) . .
O202 Na1 O302 C301 23.3(8) . .
O205 Na1 O302 C301 -48.1(8) . .
O305 Na1 O302 C301 -149.6(9) . .
O105 Na1 O302 C303 -63.4(16) . .
O102 Na1 O302 C303 -108.0(8) . .
O202 Na1 O302 C303 153.4(8) . .
O205 Na1 O302 C303 82.0(9) . .
O305 Na1 O302 C303 -19.5(8) . .
C301 O302 C303 C304 -178.3(11) . .
Na1 O302 C303 C304 46.5(13) . .
O302 C303 C304 O305 -58.7(16) . .
C303 C304 O305 C306 -178.3(13) . .
C303 C304 O305 Na1 40.0(14) . .
O105 Na1 O305 C306 22.0(10) . .
O102 Na1 O305 C306 -50.4(9) . .
O202 Na1 O305 C306 170.2(14) . .
O205 Na1 O305 C306 128.2(9) . .
O302 Na1 O305 C306 -148.6(10) . .
O105 Na1 O305 C304 159.3(9) . .
O102 Na1 O305 C304 86.9(9) . .
O202 Na1 O305 C304 -52(2) . .
O205 Na1 O305 C304 -94.5(9) . .
O302 Na1 O305 C304 -11.3(8) . .
