#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:36:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179148 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310998.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_4310998
loop_
_publ_author_name
'Mark J. Sarsfield'
'Madeleine Helliwell'
'James Raftery'
_publ_section_title
;
 Distorted Equatorial Coordination Environments and Weakening of UO Bonds
 in Uranyl Complexes Containing NCN and NPN Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3170
_journal_page_last               3179
_journal_paper_doi               10.1021/ic035349c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C60 H108 N8 Na2 O7 Si8 U2'
_chemical_formula_weight         1800.30
_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                 106.561(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   31.242(9)
_cell_length_b                   37.329(9)
_cell_length_c                   24.428(6)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.17
_cell_volume                     27307(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1372
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97541
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  0.5390
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         24490
_refine_ls_number_restraints     1012
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1092P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                13993
_reflns_number_total             24490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035349csi20040329_124132_4.cif
_cod_data_source_block           s1712-15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        27307(13)
_cod_database_code               4310998
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 0.78206(2) 0.06161(2) 0.79984(3) 0.0407(2) Uani 1 1 d U . .
U2 U 0.68149(2) -0.02262(2) 0.78554(3) 0.0443(2) Uani 1 1 d U A .
Si1 Si 0.76757(16) -0.08658(17) 0.7439(3) 0.0481(15) Uani 1 1 d U . .
Si2 Si 0.58484(16) -0.0784(2) 0.6948(3) 0.0551(17) Uani 1 1 d U . .
Si3 Si 0.63464(18) -0.07861(19) 0.8877(3) 0.0526(14) Uani 1 1 d U . .
Si4 Si 0.6150(2) 0.0607(2) 0.8198(4) 0.094(3) Uani 1 1 d U . .
Si5 Si 0.90437(17) 0.09182(17) 0.8361(2) 0.0450(14) Uani 1 1 d U . .
Si6 Si 0.78941(17) 0.03015(18) 0.6501(2) 0.0479(14) Uani 1 1 d U . .
Si7 Si 0.7690(2) 0.0663(2) 0.9538(3) 0.0630(16) Uani 1 1 d U . .
Si8 Si 0.78120(18) 0.16506(18) 0.7947(3) 0.0546(14) Uani 1 1 d U . .
Na1 Na 0.7882(2) -0.0183(2) 0.8622(4) 0.0561(14) Uani 1 1 d U . .
Na2 Na 0.6844(2) 0.0481(3) 0.7030(4) 0.0632(16) Uani 1 1 d U . .
O1 O 0.6471(3) 0.0005(4) 0.7228(6) 0.0517(12) Uani 1 1 d U . .
O2 O 0.7201(4) -0.0432(4) 0.8463(5) 0.0443(12) Uani 1 1 d U . .
O3 O 0.7413(4) 0.0840(4) 0.7417(5) 0.0467(12) Uani 1 1 d U . .
O4 O 0.8219(3) 0.0357(4) 0.8549(5) 0.0439(12) Uani 1 1 d U . .
O5 O 0.7344(4) 0.0176(4) 0.7885(5) 0.0485(11) Uani 1 1 d U . .
N1 N 0.7151(4) -0.0666(5) 0.7365(6) 0.0454(17) Uani 1 1 d U . .
N2 N 0.6408(4) -0.0725(5) 0.7300(7) 0.0458(17) Uani 1 1 d U . .
N3 N 0.6334(5) -0.0420(5) 0.8469(7) 0.0522(17) Uani 1 1 d U A .
N4 N 0.6397(5) 0.0190(5) 0.8336(8) 0.062(2) Uani 1 1 d U A .
N5 N 0.8541(4) 0.0806(5) 0.7841(7) 0.0432(17) Uani 1 1 d U . .
N6 N 0.8133(5) 0.0422(5) 0.7188(7) 0.0478(17) Uani 1 1 d U . .
N7 N 0.7622(5) 0.0829(5) 0.8875(7) 0.0567(17) Uani 1 1 d U . .
N8 N 0.7835(5) 0.1268(5) 0.8319(7) 0.0501(16) Uani 1 1 d U . .
C1 C 0.6749(5) -0.0851(6) 0.7125(8) 0.0477(19) Uani 1 1 d U . .
C2 C 0.6715(4) -0.1159(4) 0.6725(6) 0.061(3) Uani 1 1 d GU . .
C3 C 0.6646(4) -0.1499(5) 0.6917(5) 0.071(3) Uani 1 1 d GU . .
H3 H 0.6635 -0.1531 0.7299 0.086 Uiso 1 1 calc R . .
C4 C 0.6593(5) -0.1791(4) 0.6552(8) 0.086(4) Uani 1 1 d GU . .
H4 H 0.6546 -0.2023 0.6683 0.104 Uiso 1 1 calc R . .
C5 C 0.6609(5) -0.1744(4) 0.5993(7) 0.092(4) Uani 1 1 d GU . .
H5 H 0.6573 -0.1943 0.5743 0.110 Uiso 1 1 calc R . .
C6 C 0.6678(5) -0.1404(5) 0.5801(5) 0.084(4) Uani 1 1 d GU . .
H6 H 0.6689 -0.1372 0.5419 0.100 Uiso 1 1 calc R . .
C7 C 0.6731(4) -0.1112(4) 0.6167(6) 0.067(3) Uani 1 1 d GU . .
H7 H 0.6778 -0.0880 0.6035 0.081 Uiso 1 1 calc R . .
C8 C 0.7745(5) -0.1212(7) 0.7986(9) 0.062(6) Uani 1 1 d U . .
H8A H 0.7691 -0.1108 0.8329 0.093 Uiso 1 1 calc R . .
H8B H 0.8050 -0.1306 0.8081 0.093 Uiso 1 1 calc R . .
H8C H 0.7532 -0.1406 0.7842 0.093 Uiso 1 1 calc R . .
C9 C 0.7759(7) -0.1079(7) 0.6782(10) 0.072(6) Uani 1 1 d U . .
H9A H 0.7529 -0.1262 0.6639 0.107 Uiso 1 1 calc R . .
H9B H 0.8055 -0.1191 0.6876 0.107 Uiso 1 1 calc R . .
H9C H 0.7737 -0.0896 0.6488 0.107 Uiso 1 1 calc R . .
C10 C 0.8129(6) -0.0521(7) 0.7692(12) 0.084(7) Uani 1 1 d U . .
H10A H 0.8007 -0.0282 0.7576 0.126 Uiso 1 1 calc R . .
H10B H 0.8372 -0.0571 0.7523 0.126 Uiso 1 1 calc R . .
H10C H 0.8244 -0.0532 0.8109 0.126 Uiso 1 1 calc R . .
C11 C 0.5545(6) -0.0545(9) 0.7307(9) 0.094(8) Uani 1 1 d U . .
H11A H 0.5603 -0.0640 0.7695 0.141 Uiso 1 1 calc R . .
H11B H 0.5226 -0.0567 0.7106 0.141 Uiso 1 1 calc R . .
H11C H 0.5633 -0.0293 0.7323 0.141 Uiso 1 1 calc R . .
C12 C 0.5720(6) -0.0594(6) 0.6213(8) 0.052(5) Uani 1 1 d U . .
H12A H 0.5794 -0.0338 0.6236 0.078 Uiso 1 1 calc R . .
H12B H 0.5402 -0.0625 0.6017 0.078 Uiso 1 1 calc R . .
H12C H 0.5898 -0.0719 0.5999 0.078 Uiso 1 1 calc R . .
C13 C 0.5653(6) -0.1259(7) 0.6941(13) 0.102(9) Uani 1 1 d U . .
H13A H 0.5731 -0.1391 0.6636 0.153 Uiso 1 1 calc R . .
H13B H 0.5329 -0.1262 0.6872 0.153 Uiso 1 1 calc R . .
H13C H 0.5798 -0.1371 0.7310 0.153 Uiso 1 1 calc R . .
C14 C 0.6265(7) -0.0094(7) 0.8593(10) 0.0600(19) Uani 1 1 d U . .
C15 C 0.5978(4) 0.0030(4) 0.8989(6) 0.066(3) Uani 1 1 d GU A .
C16 C 0.5518(4) -0.0017(5) 0.8842(5) 0.071(4) Uani 1 1 d GU . .
H16 H 0.5362 -0.0104 0.8474 0.085 Uiso 1 1 calc R A .
C17 C 0.5285(3) 0.0065(5) 0.9234(6) 0.074(4) Uani 1 1 d GU A .
H17 H 0.4970 0.0033 0.9133 0.089 Uiso 1 1 calc R . .
C18 C 0.5512(4) 0.0193(5) 0.9772(6) 0.079(4) Uani 1 1 d GU . .
H18 H 0.5353 0.0249 1.0040 0.094 Uiso 1 1 calc R A .
C19 C 0.5973(4) 0.0240(4) 0.9919(5) 0.078(4) Uani 1 1 d GU A .
H19 H 0.6128 0.0328 1.0287 0.094 Uiso 1 1 calc R . .
C20 C 0.6205(3) 0.0159(4) 0.9528(6) 0.072(4) Uani 1 1 d GU . .
H20 H 0.6520 0.0191 0.9628 0.086 Uiso 1 1 calc R A .
C21 C 0.6772(7) -0.0749(7) 0.9608(10) 0.072(6) Uani 1 1 d U . .
H21A H 0.7002 -0.0574 0.9591 0.108 Uiso 1 1 calc R . .
H21B H 0.6912 -0.0983 0.9720 0.108 Uiso 1 1 calc R . .
H21C H 0.6623 -0.0671 0.9889 0.108 Uiso 1 1 calc R . .
C22 C 0.5764(6) -0.0919(8) 0.8959(10) 0.082(7) Uani 1 1 d U . .
H22A H 0.5663 -0.0735 0.9180 0.123 Uiso 1 1 calc R . .
H22B H 0.5787 -0.1150 0.9157 0.123 Uiso 1 1 calc R . .
H22C H 0.5548 -0.0940 0.8580 0.123 Uiso 1 1 calc R . .
C23 C 0.6516(6) -0.1153(6) 0.8504(8) 0.051(4) Uani 1 1 d U . .
H23A H 0.6337 -0.1152 0.8103 0.076 Uiso 1 1 calc R . .
H23B H 0.6470 -0.1380 0.8681 0.076 Uiso 1 1 calc R . .
H23C H 0.6833 -0.1127 0.8526 0.076 Uiso 1 1 calc R . .
C24A C 0.5597(12) 0.0554(12) 0.7839(18) 0.066(11) Uiso 0.55(3) 1 d PU A 1
H24A H 0.5566 0.0375 0.7538 0.099 Uiso 0.55(3) 1 calc PR A 1
H24B H 0.5475 0.0783 0.7668 0.099 Uiso 0.55(3) 1 calc PR A 1
H24C H 0.5434 0.0475 0.8106 0.099 Uiso 0.55(3) 1 calc PR A 1
C25A C 0.6349(16) 0.0871(14) 0.911(2) 0.097(14) Uiso 0.55(3) 1 d PU A 1
H25A H 0.6116 0.0824 0.9293 0.145 Uiso 0.55(3) 1 calc PR A 1
H25B H 0.6383 0.1130 0.9069 0.145 Uiso 0.55(3) 1 calc PR A 1
H25C H 0.6632 0.0769 0.9337 0.145 Uiso 0.55(3) 1 calc PR A 1
C24B C 0.5582(16) 0.0496(15) 0.738(2) 0.067(13) Uiso 0.45(3) 1 d PU A 2
H24D H 0.5639 0.0269 0.7210 0.101 Uiso 0.45(3) 1 calc PR A 2
H24E H 0.5567 0.0691 0.7105 0.101 Uiso 0.45(3) 1 calc PR A 2
H24F H 0.5297 0.0480 0.7472 0.101 Uiso 0.45(3) 1 calc PR A 2
C25B C 0.6027(19) 0.0881(16) 0.873(2) 0.079(14) Uiso 0.45(3) 1 d PU A 2
H25D H 0.5922 0.0730 0.8998 0.118 Uiso 0.45(3) 1 calc PR A 2
H25E H 0.5795 0.1055 0.8553 0.118 Uiso 0.45(3) 1 calc PR A 2
H25F H 0.6298 0.1009 0.8947 0.118 Uiso 0.45(3) 1 calc PR A 2
C26 C 0.6453(6) 0.0863(6) 0.7827(10) 0.061(6) Uani 1 1 d U A .
H26A H 0.6429 0.1117 0.7911 0.091 Uiso 1 1 calc R . .
H26B H 0.6331 0.0822 0.7416 0.091 Uiso 1 1 calc R . .
H26C H 0.6768 0.0790 0.7949 0.091 Uiso 1 1 calc R . .
C27 C 0.8483(6) 0.0594(6) 0.7417(8) 0.0482(18) Uani 1 1 d U . .
C28 C 0.8864(4) 0.0588(4) 0.7134(6) 0.056(3) Uani 1 1 d GU . .
C29 C 0.8949(4) 0.0883(3) 0.6834(6) 0.067(3) Uani 1 1 d GU . .
H29 H 0.8774 0.1094 0.6807 0.081 Uiso 1 1 calc R . .
C30 C 0.9289(4) 0.0869(4) 0.6572(6) 0.076(4) Uani 1 1 d GU . .
H30 H 0.9347 0.1071 0.6367 0.091 Uiso 1 1 calc R . .
C31 C 0.9545(4) 0.0561(5) 0.6611(6) 0.084(4) Uani 1 1 d GU . .
H31 H 0.9778 0.0552 0.6432 0.101 Uiso 1 1 calc R . .
C32 C 0.9461(4) 0.0266(4) 0.6911(6) 0.078(4) Uani 1 1 d GU . .
H32 H 0.9636 0.0055 0.6937 0.093 Uiso 1 1 calc R . .
C33 C 0.9120(4) 0.0279(4) 0.7173(6) 0.071(3) Uani 1 1 d GU . .
H33 H 0.9062 0.0077 0.7378 0.085 Uiso 1 1 calc R . .
C34 C 0.8895(7) 0.1166(7) 0.8964(9) 0.067(6) Uani 1 1 d U . .
H34A H 0.8696 0.1366 0.8806 0.100 Uiso 1 1 calc R . .
H34B H 0.9169 0.1257 0.9235 0.100 Uiso 1 1 calc R . .
H34C H 0.8745 0.1001 0.9162 0.100 Uiso 1 1 calc R . .
C35 C 0.9425(5) 0.1215(6) 0.8100(9) 0.056(5) Uani 1 1 d U . .
H35A H 0.9249 0.1398 0.7847 0.084 Uiso 1 1 calc R . .
H35B H 0.9588 0.1071 0.7890 0.084 Uiso 1 1 calc R . .
H35C H 0.9637 0.1330 0.8427 0.084 Uiso 1 1 calc R . .
C36 C 0.9331(6) 0.0492(5) 0.8657(8) 0.044(4) Uani 1 1 d U . .
H36A H 0.9112 0.0324 0.8730 0.067 Uiso 1 1 calc R . .
H36B H 0.9562 0.0542 0.9015 0.067 Uiso 1 1 calc R . .
H36C H 0.9469 0.0386 0.8381 0.067 Uiso 1 1 calc R . .
C37 C 0.7739(7) 0.0688(5) 0.6090(8) 0.051(4) Uani 1 1 d U . .
H37A H 0.7535 0.0830 0.6242 0.076 Uiso 1 1 calc R . .
H37B H 0.7588 0.0621 0.5693 0.076 Uiso 1 1 calc R . .
H37C H 0.8005 0.0830 0.6102 0.076 Uiso 1 1 calc R . .
C38 C 0.8238(5) -0.0011(5) 0.6217(8) 0.045(4) Uani 1 1 d U . .
H38A H 0.8470 0.0124 0.6108 0.068 Uiso 1 1 calc R . .
H38B H 0.8048 -0.0135 0.5883 0.068 Uiso 1 1 calc R . .
H38C H 0.8379 -0.0186 0.6512 0.068 Uiso 1 1 calc R . .
C39 C 0.7354(6) 0.0049(6) 0.6415(9) 0.054(5) Uani 1 1 d U . .
H39A H 0.7421 -0.0196 0.6560 0.081 Uiso 1 1 calc R . .
H39B H 0.7185 0.0041 0.6010 0.081 Uiso 1 1 calc R . .
H39C H 0.7176 0.0171 0.6632 0.081 Uiso 1 1 calc R . .
C40 C 0.7687(7) 0.1178(7) 0.8776(9) 0.0583(18) Uani 1 1 d U . .
C41 C 0.7578(5) 0.1467(4) 0.9112(7) 0.068(3) Uani 1 1 d GU . .
C42 C 0.7914(4) 0.1639(5) 0.9526(7) 0.077(4) Uani 1 1 d GU . .
H42 H 0.8216 0.1571 0.9586 0.093 Uiso 1 1 calc R . .
C43 C 0.7806(5) 0.1912(5) 0.9852(6) 0.084(4) Uani 1 1 d GU . .
H43 H 0.8036 0.2029 1.0135 0.101 Uiso 1 1 calc R . .
C44 C 0.7363(5) 0.2012(4) 0.9764(7) 0.089(4) Uani 1 1 d GU . .
H44 H 0.7290 0.2198 0.9987 0.107 Uiso 1 1 calc R . .
C45 C 0.7027(4) 0.1839(5) 0.9350(7) 0.086(4) Uani 1 1 d GU . .
H45 H 0.6725 0.1908 0.9290 0.103 Uiso 1 1 calc R . .
C46 C 0.7135(4) 0.1567(4) 0.9024(6) 0.076(4) Uani 1 1 d GU . .
H46 H 0.6905 0.1450 0.8740 0.092 Uiso 1 1 calc R . .
C47 C 0.8310(8) 0.0657(8) 0.9934(11) 0.093(8) Uani 1 1 d U . .
H47A H 0.8472 0.0530 0.9704 0.140 Uiso 1 1 calc R . .
H47B H 0.8356 0.0535 1.0301 0.140 Uiso 1 1 calc R . .
H47C H 0.8420 0.0904 0.9999 0.140 Uiso 1 1 calc R . .
C48 C 0.7394(10) 0.0872(9) 0.9989(12) 0.121(9) Uani 1 1 d U . .
H48A H 0.7091 0.0932 0.9761 0.182 Uiso 1 1 calc R . .
H48B H 0.7551 0.1091 1.0156 0.182 Uiso 1 1 calc R . .
H48C H 0.7381 0.0706 1.0295 0.182 Uiso 1 1 calc R . .
C49 C 0.7468(7) 0.0191(7) 0.9445(11) 0.077(6) Uani 1 1 d U . .
H49A H 0.7142 0.0196 0.9289 0.116 Uiso 1 1 calc R . .
H49B H 0.7549 0.0069 0.9815 0.116 Uiso 1 1 calc R . .
H49C H 0.7598 0.0062 0.9181 0.116 Uiso 1 1 calc R . .
C50 C 0.7227(7) 0.1767(7) 0.7608(9) 0.077(7) Uani 1 1 d U . .
H50A H 0.7097 0.1596 0.7301 0.115 Uiso 1 1 calc R . .
H50B H 0.7210 0.2009 0.7449 0.115 Uiso 1 1 calc R . .
H50C H 0.7061 0.1757 0.7893 0.115 Uiso 1 1 calc R . .
C51 C 0.8046(8) 0.1536(7) 0.7323(10) 0.085(7) Uani 1 1 d U . .
H51A H 0.8368 0.1493 0.7469 0.128 Uiso 1 1 calc R . .
H51B H 0.7993 0.1737 0.7053 0.128 Uiso 1 1 calc R . .
H51C H 0.7898 0.1321 0.7128 0.128 Uiso 1 1 calc R . .
C52 C 0.8081(8) 0.2047(7) 0.8352(13) 0.090(7) Uani 1 1 d U . .
H52A H 0.7941 0.2100 0.8655 0.135 Uiso 1 1 calc R . .
H52B H 0.8045 0.2253 0.8094 0.135 Uiso 1 1 calc R . .
H52C H 0.8399 0.1999 0.8523 0.135 Uiso 1 1 calc R . .
O1S O 0.6359(5) 0.0710(5) 0.6316(7) 0.085(4) Uani 1 1 d U . .
O2S O 0.8400(4) -0.0461(5) 0.9302(7) 0.081(4) Uani 1 1 d U . .
C1S C 0.5913(7) 0.0579(7) 0.6075(10) 0.095(5) Uani 1 1 d DU . .
H1S1 H 0.5727 0.0625 0.6335 0.114 Uiso 1 1 calc R . .
H1S2 H 0.5915 0.0318 0.6003 0.114 Uiso 1 1 calc R . .
C2S C 0.5734(8) 0.0786(6) 0.5513(10) 0.102(5) Uani 1 1 d DU . .
H2D H 0.5405 0.0810 0.5414 0.123 Uiso 1 1 calc R . .
H2E H 0.5812 0.0660 0.5197 0.123 Uiso 1 1 calc R . .
C3S C 0.5958(7) 0.1157(6) 0.5613(11) 0.098(5) Uani 1 1 d DU . .
H3D H 0.6000 0.1262 0.5260 0.118 Uiso 1 1 calc R . .
H3E H 0.5798 0.1328 0.5795 0.118 Uiso 1 1 calc R . .
C4S C 0.6397(6) 0.1022(8) 0.6025(11) 0.086(4) Uani 1 1 d DU . .
H4D H 0.6615 0.0980 0.5806 0.104 Uiso 1 1 calc R . .
H4E H 0.6520 0.1213 0.6308 0.104 Uiso 1 1 calc R . .
C5S C 0.8833(7) -0.0355(8) 0.9491(9) 0.089(4) Uani 1 1 d DU . .
H5S1 H 0.8852 -0.0092 0.9448 0.106 Uiso 1 1 calc R . .
H5S2 H 0.9008 -0.0471 0.9261 0.106 Uiso 1 1 calc R . .
C6S C 0.9026(7) -0.0458(8) 1.0124(9) 0.101(5) Uani 1 1 d DU . .
H6S1 H 0.9329 -0.0562 1.0201 0.121 Uiso 1 1 calc R . .
H6S2 H 0.9035 -0.0250 1.0379 0.121 Uiso 1 1 calc R . .
C7S C 0.8684(7) -0.0740(7) 1.0187(10) 0.098(5) Uani 1 1 d DU . .
H7S1 H 0.8825 -0.0979 1.0258 0.118 Uiso 1 1 calc R . .
H7S2 H 0.8567 -0.0678 1.0512 0.118 Uiso 1 1 calc R . .
C8S C 0.8302(7) -0.0742(8) 0.9627(9) 0.090(4) Uani 1 1 d DU . .
H8S1 H 0.8291 -0.0974 0.9426 0.108 Uiso 1 1 calc R . .
H8S2 H 0.8010 -0.0702 0.9702 0.108 Uiso 1 1 calc R . .
U3 U 0.99263(2) 0.21372(2) 0.15878(3) 0.0414(2) Uani 1 1 d U . .
Si9 Si 1.04743(19) 0.31014(19) 0.1809(3) 0.0549(15) Uani 1 1 d U . .
Si10 Si 0.92833(16) 0.23895(18) 0.0068(2) 0.0457(14) Uani 1 1 d U . .
Si11 Si 1.04991(17) 0.16431(18) 0.0588(3) 0.0496(15) Uani 1 1 d U . .
Si12 Si 0.9269(2) 0.1254(2) 0.1700(3) 0.0683(19) Uani 1 1 d U . .
Na3 Na 1.0812(2) 0.2273(3) 0.2693(3) 0.063(2) Uani 1 1 d U . .
O6 O 1.0530(4) 0.2129(4) 0.1766(5) 0.0479(15) Uani 1 1 d U . .
O7 O 0.9323(4) 0.2184(4) 0.1465(5) 0.0426(17) Uani 1 1 d U . .
O8 O 1.0000 0.2203(6) 0.2500 0.0497(19) Uani 1 2 d SU . .
N9 N 1.0062(5) 0.2795(5) 0.1493(7) 0.0512(19) Uani 1 1 d U . .
N10 N 0.9729(4) 0.2450(4) 0.0679(6) 0.0384(17) Uani 1 1 d U . .
N11 N 1.0081(4) 0.1667(5) 0.0944(6) 0.0407(17) Uani 1 1 d U . .
N12 N 0.9737(5) 0.1480(5) 0.1572(7) 0.0481(18) Uani 1 1 d U . .
C53 C 0.9880(6) 0.2784(6) 0.0873(8) 0.0451(19) Uani 1 1 d U . .
C54 C 0.9841(5) 0.3103(4) 0.0522(6) 0.057(3) Uani 1 1 d GU . .
C55 C 0.9540(4) 0.3381(4) 0.0500(6) 0.068(3) Uani 1 1 d GU . .
H55 H 0.9349 0.3377 0.0740 0.082 Uiso 1 1 calc R . .
C56 C 0.9520(5) 0.3666(4) 0.0127(7) 0.080(4) Uani 1 1 d GU . .
H56 H 0.9315 0.3856 0.0112 0.096 Uiso 1 1 calc R . .
C57 C 0.9801(5) 0.3672(4) -0.0225(6) 0.085(4) Uani 1 1 d GU . .
H57 H 0.9787 0.3867 -0.0480 0.103 Uiso 1 1 calc R . .
C58 C 1.0101(5) 0.3394(4) -0.0203(6) 0.075(4) Uani 1 1 d GU . .
H58 H 1.0292 0.3399 -0.0443 0.090 Uiso 1 1 calc R . .
C59 C 1.0121(4) 0.3110(4) 0.0170(6) 0.063(3) Uani 1 1 d GU . .
H59 H 1.0326 0.2919 0.0185 0.075 Uiso 1 1 calc R . .
C60 C 1.0658(6) 0.2996(8) 0.2546(9) 0.078(7) Uani 1 1 d U . .
H60A H 1.0687 0.3217 0.2770 0.117 Uiso 1 1 calc R . .
H60B H 1.0948 0.2876 0.2632 0.117 Uiso 1 1 calc R . .
H60C H 1.0440 0.2838 0.2643 0.117 Uiso 1 1 calc R . .
C61 C 1.0330(8) 0.3569(7) 0.1692(11) 0.081(6) Uani 1 1 d U . .
H61A H 1.0313 0.3633 0.1297 0.121 Uiso 1 1 calc R . .
H61B H 1.0559 0.3715 0.1954 0.121 Uiso 1 1 calc R . .
H61C H 1.0041 0.3612 0.1760 0.121 Uiso 1 1 calc R . .
C62 C 1.0969(6) 0.3082(7) 0.1573(10) 0.083(7) Uani 1 1 d U . .
H62A H 1.1001 0.2841 0.1431 0.124 Uiso 1 1 calc R . .
H62B H 1.1231 0.3139 0.1893 0.124 Uiso 1 1 calc R . .
H62C H 1.0944 0.3257 0.1265 0.124 Uiso 1 1 calc R . .
C63 C 0.8772(5) 0.2633(6) 0.0162(9) 0.056(5) Uani 1 1 d U . .
H63A H 0.8748 0.2591 0.0548 0.085 Uiso 1 1 calc R . .
H63B H 0.8503 0.2543 -0.0119 0.085 Uiso 1 1 calc R . .
H63C H 0.8801 0.2891 0.0103 0.085 Uiso 1 1 calc R . .
C64 C 0.9372(9) 0.2572(8) -0.0605(9) 0.084(7) Uani 1 1 d U . .
H64A H 0.9638 0.2462 -0.0670 0.126 Uiso 1 1 calc R . .
H64B H 0.9412 0.2832 -0.0571 0.126 Uiso 1 1 calc R . .
H64C H 0.9111 0.2518 -0.0928 0.126 Uiso 1 1 calc R . .
C65 C 0.9177(7) 0.1901(6) 0.0008(9) 0.061(5) Uani 1 1 d U . .
H65A H 0.9406 0.1784 -0.0132 0.091 Uiso 1 1 calc R . .
H65B H 0.8882 0.1857 -0.0261 0.091 Uiso 1 1 calc R . .
H65C H 0.9185 0.1804 0.0383 0.091 Uiso 1 1 calc R . .
C66 C 0.9922(6) 0.1398(6) 0.1149(8) 0.0465(17) Uani 1 1 d U . .
C67 C 0.9943(5) 0.1027(3) 0.0997(6) 0.054(3) Uani 1 1 d GU . .
C68 C 0.9645(4) 0.0898(4) 0.0500(5) 0.058(3) Uani 1 1 d GU . .
H68 H 0.9434 0.1055 0.0259 0.069 Uiso 1 1 calc R . .
C69 C 0.9654(4) 0.0539(4) 0.0355(5) 0.062(3) Uani 1 1 d GU . .
H69 H 0.9451 0.0450 0.0015 0.075 Uiso 1 1 calc R . .
C70 C 0.9962(5) 0.0309(3) 0.0708(6) 0.064(4) Uani 1 1 d GU . .
H70 H 0.9969 0.0063 0.0609 0.077 Uiso 1 1 calc R . .
C71 C 1.0260(4) 0.0438(4) 0.1205(6) 0.066(4) Uani 1 1 d GU . .
H71 H 1.0470 0.0281 0.1447 0.080 Uiso 1 1 calc R . .
C72 C 1.0251(4) 0.0797(4) 0.1350(5) 0.059(3) Uani 1 1 d GU . .
H72 H 1.0454 0.0886 0.1690 0.071 Uiso 1 1 calc R . .
C73 C 1.1042(6) 0.1455(7) 0.1114(11) 0.075(6) Uani 1 1 d U . .
H73A H 1.1092 0.1572 0.1487 0.112 Uiso 1 1 calc R . .
H73B H 1.1296 0.1503 0.0964 0.112 Uiso 1 1 calc R . .
H73C H 1.1012 0.1196 0.1157 0.112 Uiso 1 1 calc R . .
C74 C 1.0315(8) 0.1374(7) -0.0107(9) 0.068(6) Uani 1 1 d U . .
H74A H 1.0315 0.1118 -0.0017 0.103 Uiso 1 1 calc R . .
H74B H 1.0522 0.1419 -0.0334 0.103 Uiso 1 1 calc R . .
H74C H 1.0013 0.1448 -0.0324 0.103 Uiso 1 1 calc R . .
C75 C 1.0628(8) 0.2105(6) 0.0390(10) 0.068(6) Uani 1 1 d U . .
H75A H 1.0371 0.2200 0.0095 0.102 Uiso 1 1 calc R . .
H75B H 1.0889 0.2098 0.0243 0.102 Uiso 1 1 calc R . .
H75C H 1.0692 0.2260 0.0728 0.102 Uiso 1 1 calc R . .
C76 C 0.9354(10) 0.0765(7) 0.1814(12) 0.106(8) Uani 1 1 d U . .
H76A H 0.9468 0.0664 0.1513 0.160 Uiso 1 1 calc R . .
H76B H 0.9069 0.0650 0.1803 0.160 Uiso 1 1 calc R . .
H76C H 0.9570 0.0721 0.2187 0.160 Uiso 1 1 calc R . .
C77 C 0.9150(6) 0.1434(6) 0.2341(8) 0.056(5) Uani 1 1 d U . .
H77A H 0.9425 0.1531 0.2600 0.084 Uiso 1 1 calc R . .
H77B H 0.9035 0.1242 0.2534 0.084 Uiso 1 1 calc R . .
H77C H 0.8926 0.1625 0.2231 0.084 Uiso 1 1 calc R . .
C78 C 0.8772(7) 0.1350(9) 0.1075(10) 0.100(8) Uani 1 1 d U . .
H78A H 0.8661 0.1592 0.1112 0.150 Uiso 1 1 calc R . .
H78B H 0.8536 0.1175 0.1065 0.150 Uiso 1 1 calc R . .
H78C H 0.8859 0.1334 0.0720 0.150 Uiso 1 1 calc R . .
O3S O 0.8413(5) 0.2288(6) 0.2090(7) 0.093(4) Uani 1 1 d U . .
C9S C 0.8197(6) 0.2176(9) 0.2479(9) 0.094(5) Uani 1 1 d DU . .
H9S1 H 0.8204 0.2359 0.2774 0.113 Uiso 1 1 calc R . .
H9S2 H 0.8318 0.1947 0.2663 0.113 Uiso 1 1 calc R . .
C10S C 0.7729(6) 0.2133(9) 0.2056(8) 0.102(5) Uani 1 1 d DU . .
H0S1 H 0.7541 0.2338 0.2097 0.123 Uiso 1 1 calc R . .
H0S2 H 0.7590 0.1912 0.2150 0.123 Uiso 1 1 calc R . .
C11S C 0.7749(8) 0.2112(8) 0.1435(9) 0.106(5) Uani 1 1 d DU . .
H1S3 H 0.7474 0.2199 0.1153 0.128 Uiso 1 1 calc R . .
H1S4 H 0.7834 0.1873 0.1326 0.128 Uiso 1 1 calc R . .
C12S C 0.8135(7) 0.2385(8) 0.1565(11) 0.098(5) Uani 1 1 d DU . .
H2S3 H 0.8295 0.2375 0.1270 0.118 Uiso 1 1 calc R . .
H2S4 H 0.8020 0.2632 0.1578 0.118 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'
Si Si 0.0817 0.0704 '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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O3 U1 O4 175.2(6) . . ?
O3 U1 O5 86.9(5) . . ?
O4 U1 O5 89.5(5) . . ?
O3 U1 N5 102.2(5) . . ?
O4 U1 N5 78.9(5) . . ?
O5 U1 N5 144.0(5) . . ?
O3 U1 N7 103.4(5) . . ?
O4 U1 N7 79.9(5) . . ?
O5 U1 N7 91.2(5) . . ?
N5 U1 N7 119.5(5) . . ?
O3 U1 N6 82.0(5) . . ?
O4 U1 N6 95.1(5) . . ?
O5 U1 N6 95.0(4) . . ?
N5 U1 N6 53.0(5) . . ?
N7 U1 N6 172.0(5) . . ?
O3 U1 N8 75.5(6) . . ?
O4 U1 N8 109.3(6) . . ?
O5 U1 N8 135.1(4) . . ?
N5 U1 N8 80.7(5) . . ?
N7 U1 N8 54.9(6) . . ?
N6 U1 N8 122.1(5) . . ?
O3 U1 C27 94.1(5) . . ?
O4 U1 C27 84.9(5) . . ?
O5 U1 C27 119.1(5) . . ?
N5 U1 C27 26.8(5) . . ?
N7 U1 C27 146.0(6) . . ?
N6 U1 C27 26.3(5) . . ?
N8 U1 C27 103.4(6) . . ?
O3 U1 C40 88.9(6) . . ?
O4 U1 C40 95.5(6) . . ?
O5 U1 C40 113.6(5) . . ?
N5 U1 C40 101.4(5) . . ?
N7 U1 C40 27.3(5) . . ?
N6 U1 C40 149.5(6) . . ?
N8 U1 C40 27.7(5) . . ?
C27 U1 C40 127.3(6) . . ?
O3 U1 Na2 38.5(4) . . ?
O4 U1 Na2 137.6(4) . . ?
O5 U1 Na2 48.7(4) . . ?
N5 U1 Na2 128.3(4) . . ?
N7 U1 Na2 104.7(4) . . ?
N6 U1 Na2 83.2(4) . . ?
N8 U1 Na2 107.2(4) . . ?
C27 U1 Na2 107.0(4) . . ?
C40 U1 Na2 107.3(4) . . ?
O3 U1 Na1 134.8(4) . . ?
O4 U1 Na1 41.5(4) . . ?
O5 U1 Na1 48.1(3) . . ?
N5 U1 Na1 112.9(4) . . ?
N7 U1 Na1 83.7(5) . . ?
N6 U1 Na1 96.7(4) . . ?
N8 U1 Na1 136.0(4) . . ?
C27 U1 Na1 104.4(5) . . ?
C40 U1 Na1 110.1(5) . . ?
Na2 U1 Na1 96.4(2) . . ?
O2 U2 O1 174.3(5) . . ?
O2 U2 O5 86.8(5) . . ?
O1 U2 O5 87.8(5) . . ?
O2 U2 N2 104.7(6) . . ?
O1 U2 N2 78.7(6) . . ?
O5 U2 N2 143.2(4) . . ?
O2 U2 N1 80.6(5) . . ?
O1 U2 N1 98.0(6) . . ?
O5 U2 N1 92.9(4) . . ?
N2 U2 N1 56.1(5) . . ?
O2 U2 N3 76.1(5) . . ?
O1 U2 N3 109.3(5) . . ?
O5 U2 N3 137.9(5) . . ?
N2 U2 N3 78.8(5) . . ?
N1 U2 N3 120.9(6) . . ?
O2 U2 N4 101.2(6) . . ?
O1 U2 N4 80.8(6) . . ?
O5 U2 N4 92.7(5) . . ?
N2 U2 N4 118.2(5) . . ?
N1 U2 N4 174.2(5) . . ?
N3 U2 N4 54.8(6) . . ?
O2 U2 C14 86.3(6) . . ?
O1 U2 C14 97.6(6) . . ?
O5 U2 C14 115.9(5) . . ?
N2 U2 C14 99.8(6) . . ?
N1 U2 C14 147.6(6) . . ?
N3 U2 C14 26.6(6) . . ?
N4 U2 C14 28.3(6) . . ?
O2 U2 C1 94.4(6) . . ?
O1 U2 C1 86.7(6) . . ?
O5 U2 C1 119.0(4) . . ?
N2 U2 C1 27.3(4) . . ?
N1 U2 C1 28.8(4) . . ?
N3 U2 C1 100.7(5) . . ?
N4 U2 C1 145.5(5) . . ?
C14 U2 C1 125.0(6) . . ?
O2 U2 Na1 39.4(4) . . ?
O1 U2 Na1 134.9(4) . . ?
O5 U2 Na1 48.1(4) . . ?
N2 U2 Na1 129.0(4) . . ?
N1 U2 Na1 78.8(4) . . ?
N3 U2 Na1 110.6(4) . . ?
N4 U2 Na1 106.1(4) . . ?
C14 U2 Na1 108.8(5) . . ?
C1 U2 Na1 105.5(4) . . ?
O2 U2 Na2 135.2(4) . . ?
O1 U2 Na2 39.4(4) . . ?
O5 U2 Na2 48.4(3) . . ?
N2 U2 Na2 111.6(4) . . ?
N1 U2 Na2 98.4(4) . . ?
N3 U2 Na2 135.4(4) . . ?
N4 U2 Na2 84.3(5) . . ?
C14 U2 Na2 111.6(5) . . ?
C1 U2 Na2 105.8(4) . . ?
Na1 U2 Na2 96.1(2) . . ?
N1 Si1 C8 106.7(7) . . ?
N1 Si1 C9 116.4(9) . . ?
C8 Si1 C9 108.0(12) . . ?
N1 Si1 C10 109.6(10) . . ?
C8 Si1 C10 108.7(11) . . ?
C9 Si1 C10 107.2(11) . . ?
C11 Si2 N2 107.9(9) . . ?
C11 Si2 C12 107.2(11) . . ?
N2 Si2 C12 109.8(8) . . ?
C11 Si2 C13 105.8(14) . . ?
N2 Si2 C13 114.0(9) . . ?
C12 Si2 C13 111.8(11) . . ?
N3 Si3 C23 106.1(9) . . ?
N3 Si3 C21 112.8(11) . . ?
C23 Si3 C21 107.5(10) . . ?
N3 Si3 C22 113.8(9) . . ?
C23 Si3 C22 105.9(11) . . ?
C21 Si3 C22 110.2(10) . . ?
C24A Si4 N4 109.1(17) . . ?
C24A Si4 C26 114.2(17) . . ?
N4 Si4 C26 108.2(9) . . ?
C24A Si4 C25B 93(2) . . ?
N4 Si4 C25B 123(2) . . ?
C26 Si4 C25B 109(2) . . ?
C24A Si4 C24B 28.2(16) . . ?
N4 Si4 C24B 101.5(16) . . ?
C26 Si4 C24B 92.6(15) . . ?
C25B Si4 C24B 118(2) . . ?
C24A Si4 C25A 119.4(17) . . ?
N4 Si4 C25A 102.1(15) . . ?
C26 Si4 C25A 102.8(14) . . ?
C25B Si4 C25A 28(2) . . ?
C24B Si4 C25A 146.1(17) . . ?
N5 Si5 C35 114.7(9) . . ?
N5 Si5 C36 107.9(9) . . ?
C35 Si5 C36 110.8(9) . . ?
N5 Si5 C34 108.0(8) . . ?
C35 Si5 C34 107.2(11) . . ?
C36 Si5 C34 108.0(10) . . ?
N6 Si6 C37 108.8(10) . . ?
N6 Si6 C38 113.6(8) . . ?
C37 Si6 C38 113.7(9) . . ?
N6 Si6 C39 111.7(8) . . ?
C37 Si6 C39 104.8(10) . . ?
C38 Si6 C39 103.9(9) . . ?
N7 Si7 C48 118.7(12) . . ?
N7 Si7 C49 106.6(11) . . ?
C48 Si7 C49 104.2(13) . . ?
N7 Si7 C47 108.8(10) . . ?
C48 Si7 C47 108.6(14) . . ?
C49 Si7 C47 109.7(12) . . ?
N8 Si8 C50 109.2(11) . . ?
N8 Si8 C52 116.7(11) . . ?
C50 Si8 C52 107.2(11) . . ?
N8 Si8 C51 105.9(10) . . ?
C50 Si8 C51 104.6(11) . . ?
C52 Si8 C51 112.7(13) . . ?
O2S Na1 O2 112.8(6) . . ?
O2S Na1 O4 102.4(6) . . ?
O2 Na1 O4 141.1(6) . . ?
O2S Na1 O5 174.9(7) . . ?
O2 Na1 O5 71.7(5) . . ?
O4 Na1 O5 72.6(5) . . ?
O2S Na1 U1 134.1(5) . . ?
O2 Na1 U1 111.2(4) . . ?
O4 Na1 U1 31.7(3) . . ?
O5 Na1 U1 40.9(3) . . ?
O2S Na1 U2 142.9(5) . . ?
O2 Na1 U2 30.4(3) . . ?
O4 Na1 U2 113.9(4) . . ?
O5 Na1 U2 41.8(3) . . ?
U1 Na1 U2 82.44(18) . . ?
O1S Na2 O3 113.8(7) . . ?
O1S Na2 O1 101.6(6) . . ?
O3 Na2 O1 142.0(6) . . ?
O1S Na2 O5 173.8(6) . . ?
O3 Na2 O5 71.5(5) . . ?
O1 Na2 O5 72.5(5) . . ?
O1S Na2 U1 144.5(6) . . ?
O3 Na2 U1 30.7(4) . . ?
O1 Na2 U1 113.1(4) . . ?
O5 Na2 U1 41.0(3) . . ?
O1S Na2 U2 132.4(5) . . ?
O3 Na2 U2 112.1(4) . . ?
O1 Na2 U2 30.8(3) . . ?
O5 Na2 U2 41.7(3) . . ?
U1 Na2 U2 82.38(19) . . ?
U2 O1 Na2 109.8(6) . . ?
U2 O2 Na1 110.2(6) . . ?
U1 O3 Na2 110.8(7) . . ?
U1 O4 Na1 106.8(5) . . ?
U1 O5 U2 171.6(5) . . ?
U1 O5 Na1 91.0(5) . . ?
U2 O5 Na1 90.1(5) . . ?
U1 O5 Na2 90.3(5) . . ?
U2 O5 Na2 89.9(5) . . ?
Na1 O5 Na2 170.7(5) . . ?
C1 N1 Si1 121.9(14) . . ?
C1 N1 U2 94.5(10) . . ?
Si1 N1 U2 138.8(8) . . ?
C1 N2 Si2 125.5(14) . . ?
C1 N2 U2 96.2(11) . . ?
Si2 N2 U2 131.9(9) . . ?
C14 N3 Si3 127.1(15) . . ?
C14 N3 U2 92.2(12) . . ?
Si3 N3 U2 132.0(8) . . ?
C14 N4 Si4 128.2(14) . . ?
C14 N4 U2 89.9(12) . . ?
Si4 N4 U2 136.5(10) . . ?
C27 N5 Si5 128.5(13) . . ?
C27 N5 U1 91.3(11) . . ?
Si5 N5 U1 127.9(8) . . ?
C27 N6 Si6 131.4(14) . . ?
C27 N6 U1 89.3(11) . . ?
Si6 N6 U1 133.4(7) . . ?
C40 N7 Si7 122.8(16) . . ?
C40 N7 U1 93.8(11) . . ?
Si7 N7 U1 134.7(10) . . ?
C40 N8 Si8 132.7(15) . . ?
C40 N8 U1 92.0(13) . . ?
Si8 N8 U1 130.4(8) . . ?
N2 C1 N1 113.0(18) . . ?
N2 C1 C2 124.2(15) . . ?
N1 C1 C2 122.7(14) . . ?
N2 C1 U2 56.5(10) . . ?
N1 C1 U2 56.7(10) . . ?
C2 C1 U2 177.0(14) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.1(13) . . ?
C7 C2 C1 121.9(13) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 N4 122.5(18) . . ?
N3 C14 C15 126.2(18) . . ?
N4 C14 C15 110.9(18) . . ?
N3 C14 U2 61.1(10) . . ?
N4 C14 U2 61.9(10) . . ?
C15 C14 U2 172.6(15) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 122.4(11) . . ?
C20 C15 C14 117.3(11) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24A H24A 109.5 . . ?
Si4 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
Si4 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
Si4 C25A H25A 109.5 . . ?
Si4 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
Si4 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
Si4 C24B H24D 109.5 . . ?
Si4 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
Si4 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
Si4 C25B H25D 109.5 . . ?
Si4 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
Si4 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 N5 125.7(16) . . ?
N6 C27 C28 118.8(16) . . ?
N5 C27 C28 115.2(15) . . ?
N6 C27 U1 64.4(10) . . ?
N5 C27 U1 61.8(9) . . ?
C28 C27 U1 176.6(12) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 120.9(12) . . ?
C33 C28 C27 119.1(12) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 N8 119.1(18) . . ?
N7 C40 C41 123.0(17) . . ?
N8 C40 C41 118(2) . . ?
N7 C40 U1 58.9(10) . . ?
N8 C40 U1 60.3(11) . . ?
C41 C40 U1 173.8(15) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C40 120.4(12) . . ?
C46 C41 C40 119.6(12) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
Si7 C47 H47A 109.5 . . ?
Si7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si7 C48 H48A 109.5 . . ?
Si7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si7 C49 H49A 109.5 . . ?
Si7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si8 C50 H50A 109.5 . . ?
Si8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si8 C51 H51A 109.5 . . ?
Si8 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si8 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C4S O1S C1S 107.0(15) . . ?
C4S O1S Na2 127.6(13) . . ?
C1S O1S Na2 125.3(13) . . ?
C5S O2S C8S 112.6(16) . . ?
C5S O2S Na1 124.1(14) . . ?
C8S O2S Na1 122.9(12) . . ?
O1S C1S C2S 104.9(17) . . ?
O1S C1S H1S1 110.8 . . ?
C2S C1S H1S1 110.8 . . ?
O1S C1S H1S2 110.8 . . ?
C2S C1S H1S2 110.8 . . ?
H1S1 C1S H1S2 108.8 . . ?
C1S C2S C3S 106.2(19) . . ?
C1S C2S H2D 110.5 . . ?
C3S C2S H2D 110.5 . . ?
C1S C2S H2E 110.5 . . ?
C3S C2S H2E 110.5 . . ?
H2D C2S H2E 108.7 . . ?
C4S C3S C2S 95.1(17) . . ?
C4S C3S H3D 112.7 . . ?
C2S C3S H3D 112.7 . . ?
C4S C3S H3E 112.7 . . ?
C2S C3S H3E 112.7 . . ?
H3D C3S H3E 110.2 . . ?
O1S C4S C3S 114.9(19) . . ?
O1S C4S H4D 108.5 . . ?
C3S C4S H4D 108.5 . . ?
O1S C4S H4E 108.5 . . ?
C3S C4S H4E 108.5 . . ?
H4D C4S H4E 107.5 . . ?
O2S C5S C6S 109.7(17) . . ?
O2S C5S H5S1 109.7 . . ?
C6S C5S H5S1 109.7 . . ?
O2S C5S H5S2 109.7 . . ?
C6S C5S H5S2 109.7 . . ?
H5S1 C5S H5S2 108.2 . . ?
C7S C6S C5S 100.7(17) . . ?
C7S C6S H6S1 111.6 . . ?
C5S C6S H6S1 111.6 . . ?
C7S C6S H6S2 111.6 . . ?
C5S C6S H6S2 111.6 . . ?
H6S1 C6S H6S2 109.4 . . ?
C8S C7S C6S 107.5(17) . . ?
C8S C7S H7S1 110.2 . . ?
C6S C7S H7S1 110.2 . . ?
C8S C7S H7S2 110.2 . . ?
C6S C7S H7S2 110.2 . . ?
H7S1 C7S H7S2 108.5 . . ?
O2S C8S C7S 105.0(18) . . ?
O2S C8S H8S1 110.7 . . ?
C7S C8S H8S1 110.7 . . ?
O2S C8S H8S2 110.7 . . ?
C7S C8S H8S2 110.7 . . ?
H8S1 C8S H8S2 108.8 . . ?
O6 U3 O7 173.8(6) . . ?
O6 U3 O8 87.6(4) . . ?
O7 U3 O8 87.7(4) . . ?
O6 U3 N10 101.7(5) . . ?
O7 U3 N10 79.9(5) . . ?
O8 U3 N10 143.5(7) . . ?
O6 U3 N11 76.3(5) . . ?
O7 U3 N11 109.9(5) . . ?
O8 U3 N11 137.6(6) . . ?
N10 U3 N11 78.8(5) . . ?
O6 U3 N9 81.2(6) . . ?
O7 U3 N9 94.8(6) . . ?
O8 U3 N9 90.8(7) . . ?
N10 U3 N9 56.7(5) . . ?
N11 U3 N9 124.1(5) . . ?
O6 U3 N12 102.2(6) . . ?
O7 U3 N12 82.2(5) . . ?
O8 U3 N12 94.6(6) . . ?
N10 U3 N12 117.2(5) . . ?
N11 U3 N12 52.6(5) . . ?
N9 U3 N12 173.7(5) . . ?
O6 U3 C66 88.2(6) . . ?
O7 U3 C66 97.6(5) . . ?
O8 U3 C66 117.5(7) . . ?
N10 U3 C66 98.2(5) . . ?
N11 U3 C66 25.5(5) . . ?
N9 U3 C66 149.4(5) . . ?
N12 U3 C66 27.1(5) . . ?
O6 U3 C53 91.6(5) . . ?
O7 U3 C53 87.2(5) . . ?
O8 U3 C53 118.8(7) . . ?
N10 U3 C53 27.3(5) . . ?
N11 U3 C53 100.8(5) . . ?
N9 U3 C53 29.5(5) . . ?
N12 U3 C53 144.4(5) . . ?
C66 U3 C53 123.6(5) . . ?
O6 U3 Na3 40.1(4) . . ?
O7 U3 Na3 134.6(4) . . ?
O8 U3 Na3 48.02(14) . . ?
N10 U3 Na3 127.4(4) . . ?
N11 U3 Na3 110.8(3) . . ?
N9 U3 Na3 78.6(4) . . ?
N12 U3 Na3 107.5(4) . . ?
C66 U3 Na3 110.8(4) . . ?
C53 U3 Na3 104.2(4) . . ?
O6 U3 Na3 135.3(4) . 2_755 ?
O7 U3 Na3 39.8(4) . 2_755 ?
O8 U3 Na3 47.90(14) . 2_755 ?
N10 U3 Na3 112.2(3) . 2_755 ?
N11 U3 Na3 137.0(4) . 2_755 ?
N9 U3 Na3 93.5(4) . 2_755 ?
N12 U3 Na3 87.8(4) . 2_755 ?
C66 U3 Na3 113.7(4) . 2_755 ?
C53 U3 Na3 105.3(4) . 2_755 ?
Na3 U3 Na3 95.21(18) . 2_755 ?
N9 Si9 C60 107.0(10) . . ?
N9 Si9 C62 115.4(11) . . ?
C60 Si9 C62 105.0(10) . . ?
N9 Si9 C61 116.6(10) . . ?
C60 Si9 C61 111.8(13) . . ?
C62 Si9 C61 100.6(12) . . ?
N10 Si10 C65 106.1(9) . . ?
N10 Si10 C64 115.0(10) . . ?
C65 Si10 C64 110.9(11) . . ?
N10 Si10 C63 109.2(8) . . ?
C65 Si10 C63 110.0(9) . . ?
C64 Si10 C63 105.6(11) . . ?
N11 Si11 C75 109.0(9) . . ?
N11 Si11 C74 112.7(9) . . ?
C75 Si11 C74 106.7(10) . . ?
N11 Si11 C73 108.7(9) . . ?
C75 Si11 C73 107.0(11) . . ?
C74 Si11 C73 112.5(11) . . ?
N12 Si12 C77 110.5(8) . . ?
N12 Si12 C76 113.6(11) . . ?
C77 Si12 C76 106.7(11) . . ?
N12 Si12 C78 107.1(9) . . ?
C77 Si12 C78 107.6(11) . . ?
C76 Si12 C78 111.1(14) . . ?
O7 Na3 O6 140.1(6) 2_755 . ?
O7 Na3 O3S 104.5(6) 2_755 2_755 ?
O6 Na3 O3S 108.6(6) . 2_755 ?
O7 Na3 O8 72.9(4) 2_755 . ?
O6 Na3 O8 72.3(4) . . ?
O3S Na3 O8 174.9(8) 2_755 . ?
O7 Na3 U3 113.2(4) 2_755 . ?
O6 Na3 U3 31.3(3) . . ?
O3S Na3 U3 139.8(5) 2_755 . ?
O8 Na3 U3 41.40(13) . . ?
O7 Na3 U3 31.5(3) 2_755 2_755 ?
O6 Na3 U3 111.5(4) . 2_755 ?
O3S Na3 U3 136.0(5) 2_755 2_755 ?
O8 Na3 U3 41.31(12) . 2_755 ?
U3 Na3 U3 82.08(16) . 2_755 ?
U3 O6 Na3 108.6(6) . . ?
U3 O7 Na3 108.6(6) . 2_755 ?
U3 O8 U3 167.1(11) . 2_755 ?
U3 O8 Na3 90.59(17) . . ?
U3 O8 Na3 90.78(17) 2_755 . ?
U3 O8 Na3 90.78(17) . 2_755 ?
U3 O8 Na3 90.59(17) 2_755 2_755 ?
Na3 O8 Na3 167.8(11) . 2_755 ?
C53 N9 Si9 120.2(13) . . ?
C53 N9 U3 92.4(12) . . ?
Si9 N9 U3 136.6(9) . . ?
C53 N10 Si10 121.8(14) . . ?
C53 N10 U3 98.5(11) . . ?
Si10 N10 U3 130.8(8) . . ?
C66 N11 Si11 125.1(14) . . ?
C66 N11 U3 97.9(12) . . ?
Si11 N11 U3 130.6(8) . . ?
C66 N12 Si12 125.0(15) . . ?
C66 N12 U3 94.7(12) . . ?
Si12 N12 U3 131.0(8) . . ?
N10 C53 C54 125.3(17) . . ?
N10 C53 N9 112.3(17) . . ?
C54 C53 N9 122.3(18) . . ?
N10 C53 U3 54.2(10) . . ?
C54 C53 U3 177.9(11) . . ?
N9 C53 U3 58.1(10) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 125.3(12) . . ?
C59 C54 C53 114.6(12) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
Si9 C60 H60A 109.5 . . ?
Si9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si9 C61 H61A 109.5 . . ?
Si9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si9 C62 H62A 109.5 . . ?
Si9 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si9 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si10 C63 H63A 109.5 . . ?
Si10 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si10 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si10 C64 H64A 109.5 . . ?
Si10 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si10 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si10 C65 H65A 109.5 . . ?
Si10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N11 C66 N12 114.7(19) . . ?
N11 C66 C67 126.9(16) . . ?
N12 C66 C67 118.4(17) . . ?
N11 C66 U3 56.6(11) . . ?
N12 C66 U3 58.1(11) . . ?
C67 C66 U3 173.9(13) . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C66 119.4(12) . . ?
C72 C67 C66 120.6(12) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
Si11 C73 H73A 109.5 . . ?
Si11 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si11 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si12 C76 H76A 109.5 . . ?
Si12 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si12 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si12 C77 H77A 109.5 . . ?
Si12 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si12 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C78 H78A 109.5 . . ?
Si12 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si12 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C9S O3S C12S 114.7(16) . . ?
C9S O3S Na3 121.2(13) . 2_755 ?
C12S O3S Na3 124.0(13) . 2_755 ?
O3S C9S C10S 97.4(17) . . ?
O3S C9S H9S1 112.3 . . ?
C10S C9S H9S1 112.3 . . ?
O3S C9S H9S2 112.3 . . ?
C10S C9S H9S2 112.3 . . ?
H9S1 C9S H9S2 109.9 . . ?
C9S C10S C11S 111.7(18) . . ?
C9S C10S H0S1 109.3 . . ?
C11S C10S H0S1 109.3 . . ?
C9S C10S H0S2 109.3 . . ?
C11S C10S H0S2 109.3 . . ?
H0S1 C10S H0S2 107.9 . . ?
C10S C11S C12S 90.7(17) . . ?
C10S C11S H1S3 113.5 . . ?
C12S C11S H1S3 113.5 . . ?
C10S C11S H1S4 113.5 . . ?
C12S C11S H1S4 113.5 . . ?
H1S3 C11S H1S4 110.8 . . ?
O3S C12S C11S 105(2) . . ?
O3S C12S H2S3 110.6 . . ?
C11S C12S H2S3 110.6 . . ?
O3S C12S H2S4 110.6 . . ?
C11S C12S H2S4 110.6 . . ?
H2S3 C12S H2S4 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 1.817(12) . ?
U1 O4 1.828(12) . ?
U1 O5 2.180(13) . ?
U1 N5 2.491(13) . ?
U1 N7 2.522(15) . ?
U1 N6 2.548(14) . ?
U1 N8 2.553(17) . ?
U1 C27 2.825(16) . ?
U1 C40 2.94(2) . ?
U1 Na2 3.323(7) . ?
U1 Na1 3.329(9) . ?
U2 O2 1.795(12) . ?
U2 O1 1.819(13) . ?
U2 O5 2.220(13) . ?
U2 N2 2.438(16) . ?
U2 N1 2.439(15) . ?
U2 N3 2.510(14) . ?
U2 N4 2.525(16) . ?
U2 C14 2.864(19) . ?
U2 C1 2.91(2) . ?
U2 Na1 3.330(7) . ?
U2 Na2 3.340(9) . ?
Si1 N1 1.763(14) . ?
Si1 C8 1.83(2) . ?
Si1 C9 1.87(2) . ?
Si1 C10 1.88(2) . ?
Si2 C11 1.71(2) . ?
Si2 N2 1.728(14) . ?
Si2 C12 1.87(2) . ?
Si2 C13 1.87(3) . ?
Si3 N3 1.686(19) . ?
Si3 C23 1.81(2) . ?
Si3 C21 1.90(2) . ?
Si3 C22 1.952(18) . ?
Si4 C24A 1.71(4) . ?
Si4 N4 1.73(2) . ?
Si4 C26 1.77(2) . ?
Si4 C25B 1.79(5) . ?
Si4 C24B 2.30(5) . ?
Si4 C25A 2.34(5) . ?
Si5 N5 1.766(15) . ?
Si5 C35 1.86(2) . ?
Si5 C36 1.87(2) . ?
Si5 C34 1.905(19) . ?
Si6 N6 1.694(16) . ?
Si6 C37 1.75(2) . ?
Si6 C38 1.848(19) . ?
Si6 C39 1.892(19) . ?
Si7 N7 1.691(18) . ?
Si7 C48 1.80(2) . ?
Si7 C49 1.88(2) . ?
Si7 C47 1.90(2) . ?
Si8 N8 1.684(19) . ?
Si8 C50 1.830(19) . ?
Si8 C52 1.85(3) . ?
Si8 C51 1.92(2) . ?
Na1 O2S 2.220(17) . ?
Na1 O2 2.252(13) . ?
Na1 O4 2.303(16) . ?
Na1 O5 2.477(15) . ?
Na2 O1S 2.136(17) . ?
Na2 O3 2.211(15) . ?
Na2 O1 2.251(16) . ?
Na2 O5 2.498(15) . ?
N1 C1 1.41(2) . ?
N2 C1 1.34(2) . ?
N3 C14 1.29(3) . ?
N4 C14 1.36(3) . ?
N5 C27 1.28(2) . ?
N6 C27 1.25(2) . ?
N7 C40 1.35(3) . ?
N8 C40 1.37(2) . ?
C1 C2 1.49(2) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.57(2) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.538(18) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.45(2) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1S C4S 1.39(3) . ?
O1S C1S 1.44(2) . ?
O2S C5S 1.36(2) . ?
O2S C8S 1.40(3) . ?
C1S C2S 1.536(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.540(5) . ?
C2S H2D 0.9900 . ?
C2S H2E 0.9900 . ?
C3S C4S 1.538(5) . ?
C3S H3D 0.9900 . ?
C3S H3E 0.9900 . ?
C4S H4D 0.9900 . ?
C4S H4E 0.9900 . ?
C5S C6S 1.540(5) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S C7S 1.539(5) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S C8S 1.539(5) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
U3 O6 1.813(11) . ?
U3 O7 1.829(10) . ?
U3 O8 2.188(3) . ?
U3 N10 2.427(15) . ?
U3 N11 2.493(15) . ?
U3 N9 2.515(18) . ?
U3 N12 2.521(18) . ?
U3 C66 2.96(2) . ?
U3 C53 2.96(2) . ?
U3 Na3 3.308(7) . ?
U3 Na3 3.313(7) 2_755 ?
Si9 N9 1.731(17) . ?
Si9 C60 1.77(2) . ?
Si9 C62 1.799(19) . ?
Si9 C61 1.80(3) . ?
Si10 N10 1.742(15) . ?
Si10 C65 1.85(2) . ?
Si10 C64 1.87(2) . ?
Si10 C63 1.909(17) . ?
Si11 N11 1.766(13) . ?
Si11 C75 1.87(2) . ?
Si11 C74 1.91(2) . ?
Si11 C73 1.94(2) . ?
Si12 N12 1.791(16) . ?
Si12 C77 1.837(19) . ?
Si12 C76 1.86(3) . ?
Si12 C78 1.88(3) . ?
Na3 O7 2.239(13) 2_755 ?
Na3 O6 2.248(15) . ?
Na3 O3S 2.327(16) 2_755 ?
Na3 O8 2.459(7) . ?
Na3 U3 3.313(7) 2_755 ?
O7 Na3 2.239(13) 2_755 ?
O8 U3 2.188(3) 2_755 ?
O8 Na3 2.459(7) 2_755 ?
N9 C53 1.46(2) . ?
N10 C53 1.37(2) . ?
N11 C66 1.28(2) . ?
N12 C66 1.35(2) . ?
C53 C54 1.45(2) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.44(2) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O3S C9S 1.38(3) . ?
O3S C12S 1.38(3) . ?
O3S Na3 2.327(16) 2_755 ?
C9S C10S 1.538(5) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S C11S 1.538(5) . ?
C10S H0S1 0.9900 . ?
C10S H0S2 0.9900 . ?
C11S C12S 1.540(5) . ?
C11S H1S3 0.9900 . ?
C11S H1S4 0.9900 . ?
C12S H2S3 0.9900 . ?
C12S H2S4 0.9900 . ?
