#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103686.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_4103686
loop_
_publ_author_name
'Clément Camp'
'Victor Mougel'
'Pawel Horeglad'
'Jacques Pécaut'
'Marinella Mazzanti'
_publ_section_title
;
 Multielectron Redox Reactions Involving C-C Coupling and Cleavage in
 Uranium Schiff Base Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17374
_journal_page_last               17377
_journal_paper_doi               10.1021/ja1089364
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C87.27 H99.27 N8.65 Na2 O16 U'
_chemical_formula_weight         1809.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.019(3)
_cell_length_b                   45.018(9)
_cell_length_c                   14.960(3)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8687
_cell_measurement_theta_min      3.2640
_cell_volume                     8441(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   63.00  103.50   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0166  179.0000   30.0000 54

  2 omega -124.00  -34.00   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.4229  179.0000   60.0000 120

  3 omega   30.00   55.50   0.7500   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.4229   37.0000 -150.0000 34

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1463
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17185
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3702
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.283
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         17185
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                9506
_reflns_number_total             17185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1089364_si_003.cif
_cod_data_source_block           cc_global
_cod_original_cell_volume        8440(3)
_cod_database_code               4103686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
U1 U 0.529463(18) 0.374713(5) 0.35274(2) 0.03143(7) Uani 1 1 d .
O1 O 0.6527(3) 0.37388(9) 0.2905(3) 0.0340(10) Uani 1 1 d .
O2 O 0.5027(3) 0.38874(9) 0.4891(3) 0.0388(11) Uani 1 1 d .
N1 N 0.4552(4) 0.39964(10) 0.1947(4) 0.0320(13) Uani 1 1 d .
N2 N 0.5217(4) 0.43304(10) 0.3571(5) 0.0306(12) Uani 1 1 d .
C1 C 0.6446(4) 0.36969(12) 0.2007(5) 0.0306(15) Uani 1 1 d .
C2 C 0.7352(5) 0.36268(13) 0.1891(6) 0.0403(18) Uani 1 1 d .
H2A H 0.8017 0.3611 0.2471 0.048 Uiso 1 1 calc R
C3 C 0.7324(6) 0.35789(13) 0.0972(6) 0.0442(19) Uani 1 1 d .
H3A H 0.7958 0.3523 0.0933 0.053 Uiso 1 1 calc R
C4 C 0.6390(5) 0.36107(13) 0.0109(6) 0.0440(19) Uani 1 1 d .
H4A H 0.6366 0.3581 -0.0530 0.053 Uiso 1 1 calc R
C5 C 0.5485(5) 0.36874(12) 0.0206(5) 0.0384(17) Uani 1 1 d .
H5A H 0.4836 0.3717 -0.0382 0.046 Uiso 1 1 calc R
C6 C 0.5488(4) 0.37223(13) 0.1126(5) 0.0320(15) Uani 1 1 d .
C7 C 0.4426(4) 0.37874(12) 0.1151(5) 0.0308(15) Uani 1 1 d .
H7A H 0.3928 0.3877 0.0496 0.037 Uiso 1 1 calc R
C8 C 0.4742(4) 0.42829(12) 0.1827(5) 0.0286(16) Uani 1 1 d .
C9 C 0.4619(5) 0.44144(13) 0.0917(6) 0.0375(18) Uani 1 1 d .
H9A H 0.4451 0.4292 0.0348 0.045 Uiso 1 1 calc R
C10 C 0.4739(5) 0.47130(14) 0.0847(6) 0.045(2) Uani 1 1 d .
H10A H 0.4641 0.4796 0.0228 0.054 Uiso 1 1 calc R
C11 C 0.5002(5) 0.48950(15) 0.1663(7) 0.053(2) Uani 1 1 d .
H11A H 0.5068 0.5103 0.1604 0.064 Uiso 1 1 calc R
C12 C 0.5168(5) 0.47739(14) 0.2562(6) 0.046(2) Uani 1 1 d .
H12A H 0.5374 0.4900 0.3128 0.055 Uiso 1 1 calc R
C13 C 0.5043(4) 0.44723(13) 0.2666(6) 0.0324(17) Uani 1 1 d .
C14 C 0.5341(5) 0.44899(14) 0.4341(7) 0.044(2) Uani 1 1 d .
H14A H 0.5292 0.4699 0.4241 0.053 Uiso 1 1 calc R
C15 C 0.5543(5) 0.43898(14) 0.5329(6) 0.0367(17) Uani 1 1 d .
C16 C 0.5852(5) 0.46084(15) 0.6070(7) 0.051(2) Uani 1 1 d .
H16A H 0.5906 0.4808 0.5894 0.061 Uiso 1 1 calc R
C17 C 0.6077(5) 0.45458(18) 0.7033(7) 0.055(2) Uani 1 1 d .
H17A H 0.6286 0.4699 0.7520 0.066 Uiso 1 1 calc R
C18 C 0.5998(5) 0.42538(17) 0.7294(6) 0.054(2) Uani 1 1 d .
H18A H 0.6164 0.4206 0.7966 0.064 Uiso 1 1 calc R
C19 C 0.5679(5) 0.40348(15) 0.6578(6) 0.0453(18) Uani 1 1 d .
H19A H 0.5645 0.3836 0.6773 0.054 Uiso 1 1 calc R
C20 C 0.5398(5) 0.40953(14) 0.5561(6) 0.0382(17) Uani 1 1 d .
O21 O 0.3480(3) 0.37091(9) 0.2968(3) 0.0355(11) Uani 1 1 d .
O22 O 0.6944(3) 0.37123(9) 0.4917(3) 0.0355(10) Uani 1 1 d .
N21 N 0.4619(3) 0.33739(10) 0.2269(4) 0.0273(12) Uani 1 1 d .
N22 N 0.5628(4) 0.31972(10) 0.4166(5) 0.0324(13) Uani 1 1 d .
C21 C 0.2685(5) 0.36655(11) 0.2044(5) 0.0323(16) Uani 1 1 d .
C22 C 0.1647(4) 0.37258(14) 0.1899(5) 0.0400(16) Uani 1 1 d .
H22A H 0.1537 0.3794 0.2447 0.048 Uiso 1 1 calc R
C23 C 0.0768(5) 0.36875(13) 0.0968(6) 0.0467(19) Uani 1 1 d .
H23A H 0.0075 0.3740 0.0881 0.056 Uiso 1 1 calc R
C24 C 0.0896(5) 0.35751(14) 0.0182(6) 0.0453(19) Uani 1 1 d .
H24A H 0.0297 0.3540 -0.0444 0.054 Uiso 1 1 calc R
C25 C 0.1918(5) 0.35137(12) 0.0318(5) 0.0361(16) Uani 1 1 d .
H25A H 0.2013 0.3438 -0.0230 0.043 Uiso 1 1 calc R
C26 C 0.2810(5) 0.35579(12) 0.1223(5) 0.0292(15) Uani 1 1 d .
C27 C 0.3910(4) 0.34959(12) 0.1296(5) 0.0292(15) Uani 1 1 d .
H27A H 0.3840 0.3350 0.0766 0.035 Uiso 1 1 calc R
C28 C 0.4449(5) 0.30885(13) 0.2462(5) 0.0294(15) Uani 1 1 d .
C29 C 0.3749(4) 0.28844(12) 0.1753(5) 0.0271(14) Uani 1 1 d .
H29A H 0.3273 0.2954 0.1105 0.033 Uiso 1 1 calc R
C30 C 0.3737(5) 0.25857(13) 0.1971(5) 0.0349(16) Uani 1 1 d .
H30A H 0.3274 0.2454 0.1469 0.042 Uiso 1 1 calc R
C31 C 0.4388(5) 0.24794(13) 0.2909(6) 0.0392(18) Uani 1 1 d .
H31A H 0.4399 0.2274 0.3053 0.047 Uiso 1 1 calc R
C32 C 0.5027(5) 0.26764(12) 0.3641(5) 0.0350(16) Uani 1 1 d .
H32A H 0.5473 0.2604 0.4293 0.042 Uiso 1 1 calc R
C33 C 0.5032(4) 0.29802(13) 0.3445(5) 0.0292(15) Uani 1 1 d .
C34 C 0.6136(5) 0.31291(13) 0.5106(5) 0.0340(16) Uani 1 1 d .
H34A H 0.6040 0.2932 0.5275 0.041 Uiso 1 1 calc R
C35 C 0.6826(5) 0.33145(14) 0.5928(5) 0.0350(16) Uani 1 1 d .
C36 C 0.7193(5) 0.32006(16) 0.6895(6) 0.051(2) Uani 1 1 d .
H36A H 0.6968 0.3008 0.6978 0.061 Uiso 1 1 calc R
C37 C 0.7853(6) 0.33535(17) 0.7715(6) 0.060(2) Uani 1 1 d .
H37A H 0.8067 0.3273 0.8363 0.072 Uiso 1 1 calc R
C38 C 0.8219(5) 0.36322(16) 0.7599(6) 0.055(2) Uani 1 1 d .
H38A H 0.8678 0.3744 0.8167 0.066 Uiso 1 1 calc R
C39 C 0.7913(5) 0.37404(16) 0.6672(6) 0.0483(18) Uani 1 1 d .
H39A H 0.8193 0.3927 0.6608 0.058 Uiso 1 1 calc R
C40 C 0.7214(5) 0.35960(14) 0.5803(6) 0.0366(16) Uani 1 1 d .
Na1 Na 0.25736(19) 0.27158(6) 0.6265(2) 0.0494(7) Uani 1 1 d .
O41 O 0.1598(4) 0.22049(10) 0.5773(4) 0.0523(13) Uani 1 1 d .
O42 O 0.1914(4) 0.25255(12) 0.4334(4) 0.0627(15) Uani 1 1 d .
O43 O 0.3220(4) 0.30157(14) 0.4891(5) 0.0669(16) Uani 1 1 d .
O44 O 0.3398(5) 0.32813(13) 0.6584(5) 0.0881(19) Uani 1 1 d .
O45 O 0.3354(5) 0.29215(12) 0.8132(4) 0.0769(17) Uani 1 1 d .
O46 O 0.2115(4) 0.24297(10) 0.7617(4) 0.0516(13) Uani 1 1 d .
C41 C 0.0955(7) 0.21781(17) 0.4748(7) 0.069(2) Uani 1 1 d .
H41A H 0.0377 0.2328 0.4527 0.082 Uiso 1 1 calc R
H41B H 0.0624 0.1979 0.4596 0.082 Uiso 1 1 calc R
C42 C 0.1597(8) 0.22223(19) 0.4208(7) 0.084(3) Uani 1 1 d .
H42A H 0.2231 0.2091 0.4484 0.101 Uiso 1 1 calc R
H42B H 0.1171 0.2176 0.3490 0.101 Uiso 1 1 calc R
C43 C 0.2598(7) 0.2597(2) 0.3916(7) 0.074(3) Uani 1 1 d .
H43A H 0.2300 0.2521 0.3223 0.089 Uiso 1 1 calc R
H43B H 0.3302 0.2503 0.4308 0.089 Uiso 1 1 calc R
C44 C 0.2724(7) 0.2922(2) 0.3914(7) 0.077(3) Uani 1 1 d .
H44A H 0.3160 0.2975 0.3569 0.092 Uiso 1 1 calc R
H44B H 0.2018 0.3018 0.3558 0.092 Uiso 1 1 calc R
C45 C 0.3225(7) 0.3325(2) 0.4951(8) 0.080(3) Uani 1 1 d .
H45A H 0.2489 0.3401 0.4716 0.097 Uiso 1 1 calc R
H45B H 0.3531 0.3412 0.4528 0.097 Uiso 1 1 calc R
C46 C 0.3883(7) 0.34068(19) 0.6010(9) 0.090(3) Uani 1 1 d .
H46A H 0.4617 0.3329 0.6245 0.108 Uiso 1 1 calc R
H46B H 0.3922 0.3626 0.6084 0.108 Uiso 1 1 calc R
C47 C 0.3979(10) 0.3343(2) 0.7633(10) 0.136(5) Uani 1 1 d U
H47A H 0.4113 0.3559 0.7738 0.164 Uiso 1 1 calc R
H47B H 0.4676 0.3239 0.7910 0.164 Uiso 1 1 calc R
C48 C 0.3356(10) 0.3240(2) 0.8154(8) 0.114(4) Uani 1 1 d .
H48A H 0.3687 0.3312 0.8853 0.137 Uiso 1 1 calc R
H48B H 0.2617 0.3317 0.7812 0.137 Uiso 1 1 calc R
C49 C 0.2926(7) 0.28071(19) 0.8769(7) 0.073(3) Uani 1 1 d .
H49A H 0.2216 0.2895 0.8591 0.087 Uiso 1 1 calc R
H49B H 0.3404 0.2855 0.9476 0.087 Uiso 1 1 calc R
C50 C 0.2833(6) 0.24778(17) 0.8623(6) 0.062(2) Uani 1 1 d .
H50A H 0.3537 0.2390 0.8777 0.074 Uiso 1 1 calc R
H50B H 0.2563 0.2386 0.9068 0.074 Uiso 1 1 calc R
C51 C 0.1824(6) 0.21283(15) 0.7401(6) 0.051(2) Uani 1 1 d .
H51A H 0.1480 0.2055 0.7810 0.061 Uiso 1 1 calc R
H51B H 0.2463 0.2005 0.7549 0.061 Uiso 1 1 calc R
C52 C 0.1077(5) 0.21109(15) 0.6334(7) 0.057(2) Uani 1 1 d .
H52A H 0.0825 0.1904 0.6154 0.069 Uiso 1 1 calc R
H52B H 0.0451 0.2239 0.6187 0.069 Uiso 1 1 calc R
N61 N 0.4191(4) 0.24316(13) 0.6560(5) 0.0459(15) Uani 1 1 d .
C61 C 0.4202(6) 0.21408(18) 0.6737(7) 0.065(3) Uani 1 1 d .
H61A H 0.3658 0.2061 0.6880 0.078 Uiso 1 1 calc R
C62 C 0.4968(5) 0.19504(17) 0.6724(7) 0.063(3) Uani 1 1 d .
H62A H 0.4961 0.1746 0.6880 0.075 Uiso 1 1 calc R
C63 C 0.5723(5) 0.20557(16) 0.6487(6) 0.047(2) Uani 1 1 d .
H63A H 0.6239 0.1927 0.6447 0.057 Uiso 1 1 calc R
C64 C 0.5725(5) 0.23553(15) 0.6305(5) 0.0447(19) Uani 1 1 d .
H64A H 0.6255 0.2439 0.6149 0.054 Uiso 1 1 calc R
C65 C 0.4954(5) 0.25315(16) 0.6352(6) 0.047(2) Uani 1 1 d .
H65A H 0.4968 0.2738 0.6228 0.057 Uiso 1 1 calc R
N62 N 0.0823(4) 0.29475(13) 0.5641(5) 0.0518(17) Uani 1 1 d .
C66 C 0.0210(6) 0.29662(16) 0.6098(6) 0.057(2) Uani 1 1 d .
H66A H 0.0419 0.2859 0.6704 0.069 Uiso 1 1 calc R
C67 C -0.0714(6) 0.31316(17) 0.5752(8) 0.067(3) Uani 1 1 d .
H67A H -0.1125 0.3135 0.6112 0.080 Uiso 1 1 calc R
C68 C -0.1034(6) 0.32899(18) 0.4892(8) 0.072(3) Uani 1 1 d .
H68A H -0.1656 0.3411 0.4646 0.086 Uiso 1 1 calc R
C69 C -0.0418(6) 0.32669(19) 0.4400(7) 0.081(3) Uani 1 1 d .
H69A H -0.0614 0.3369 0.3788 0.098 Uiso 1 1 calc R
C70 C 0.0497(6) 0.30922(19) 0.4803(7) 0.076(3) Uani 1 1 d .
H70A H 0.0909 0.3078 0.4445 0.091 Uiso 1 1 calc R
Na2 Na 0.0000 0.5000 1.0000 0.0533(11) Uani 1 2 d S
O71 O 0.1645(3) 0.50072(10) 1.1924(4) 0.0483(12) Uani 1 1 d .
O72 O 0.1417(3) 0.45227(9) 1.0800(4) 0.0426(12) Uani 1 1 d .
O73 O 0.0045(3) 0.45658(9) 0.8779(4) 0.0466(13) Uani 1 1 d .
C71 C 0.2106(5) 0.47334(15) 1.2389(6) 0.051(2) Uani 1 1 d .
H71A H 0.1595 0.4621 1.2549 0.061 Uiso 1 1 calc R
H71B H 0.2758 0.4771 1.3019 0.061 Uiso 1 1 calc R
C72 C 0.2375(5) 0.45603(14) 1.1691(6) 0.046(2) Uani 1 1 d .
H72A H 0.2908 0.4668 1.1550 0.056 Uiso 1 1 calc R
H72B H 0.2675 0.4365 1.1985 0.056 Uiso 1 1 calc R
C73 C 0.1571(5) 0.43472(14) 1.0092(6) 0.049(2) Uani 1 1 d .
H73A H 0.1921 0.4157 1.0398 0.059 Uiso 1 1 calc R
H73B H 0.2029 0.4453 0.9849 0.059 Uiso 1 1 calc R
C74 C 0.0489(5) 0.42902(14) 0.9242(6) 0.051(2) Uani 1 1 d .
H74A H 0.0552 0.4155 0.8750 0.061 Uiso 1 1 calc R
H74B H 0.0020 0.4196 0.9495 0.061 Uiso 1 1 calc R
C75 C -0.0985(5) 0.45248(17) 0.7942(6) 0.058(2) Uani 1 1 d .
H75A H -0.1491 0.4444 0.8176 0.070 Uiso 1 1 calc R
H75B H -0.0930 0.4381 0.7467 0.070 Uiso 1 1 calc R
C76 C -0.1381(6) 0.48121(17) 0.7439(6) 0.062(2) Uani 1 1 d .
H76A H -0.0826 0.4910 0.7306 0.094 Uiso 1 1 calc R
H76B H -0.2020 0.4781 0.6792 0.094 Uiso 1 1 calc R
N81 N 0.1190(4) 0.53124(12) 0.9644(5) 0.0463(16) Uani 1 1 d .
C81 C 0.2232(5) 0.52522(14) 1.0018(6) 0.0450(18) Uani 1 1 d .
H81A H 0.2489 0.5078 1.0413 0.054 Uiso 1 1 calc R
C82 C 0.2951(5) 0.54231(14) 0.9871(5) 0.0429(18) Uani 1 1 d .
H82A H 0.3680 0.5366 1.0149 0.051 Uiso 1 1 calc R
C83 C 0.2613(5) 0.56750(14) 0.9323(6) 0.0425(18) Uani 1 1 d .
H83A H 0.3101 0.5800 0.9219 0.051 Uiso 1 1 calc R
C84 C 0.1545(5) 0.57454(14) 0.8920(6) 0.049(2) Uani 1 1 d .
H84A H 0.1273 0.5918 0.8520 0.059 Uiso 1 1 calc R
C85 C 0.0887(6) 0.55587(15) 0.9114(6) 0.050(2) Uani 1 1 d .
H85A H 0.0154 0.5611 0.8844 0.059 Uiso 1 1 calc R
Na3 Na 1.0000 0.5000 0.5000 0.0890(17) Uani 1 2 d S
O91 O 0.9707(7) 0.5392(3) 0.3573(7) 0.196(6) Uani 1 1 d .
O92 O 0.8209(6) 0.4939(3) 0.3235(7) 0.152(4) Uani 1 1 d .
O93 O 0.8812(6) 0.4482(2) 0.4508(7) 0.134(4) Uani 1 1 d .
C91 C 0.8628(13) 0.5412(6) 0.2803(13) 0.250(13) Uani 1 1 d .
H91A H 0.8601 0.5530 0.2234 0.301 Uiso 1 1 calc R
H91B H 0.8173 0.5510 0.3065 0.301 Uiso 1 1 calc R
C92 C 0.8234(14) 0.5100(5) 0.2464(13) 0.214(11) Uani 1 1 d .
H92A H 0.7509 0.5107 0.1898 0.256 Uiso 1 1 calc R
H92B H 0.8711 0.5000 0.2230 0.256 Uiso 1 1 calc R
C93 C 0.7798(9) 0.4650(4) 0.2908(10) 0.161(8) Uani 1 1 d .
H93A H 0.8263 0.4541 0.2679 0.193 Uiso 1 1 calc R
H93B H 0.7074 0.4663 0.2342 0.193 Uiso 1 1 calc R
C94 C 0.7757(9) 0.4496(3) 0.3728(13) 0.156(8) Uani 1 1 d .
H94A H 0.7289 0.4603 0.3956 0.187 Uiso 1 1 calc R
H94B H 0.7470 0.4293 0.3522 0.187 Uiso 1 1 calc R
C95 C 0.8831(13) 0.4326(4) 0.5284(15) 0.190(9) Uani 1 1 d .
H95A H 0.8562 0.4122 0.5070 0.228 Uiso 1 1 calc R
H95B H 0.8378 0.4423 0.5550 0.228 Uiso 1 1 calc R
C96 C 0.9949(14) 0.4318(4) 0.6052(15) 0.189(8) Uani 1 1 d .
H96A H 1.0015 0.4186 0.6606 0.284 Uiso 1 1 calc R
H96B H 1.0405 0.4238 0.5760 0.284 Uiso 1 1 calc R
N101 N 0.8805(5) 0.53455(18) 0.5365(5) 0.072(2) Uani 1 1 d .
C101 C 0.9157(6) 0.5589(2) 0.5893(7) 0.076(3) Uani 1 1 d .
H10B H 0.9906 0.5621 0.6208 0.091 Uiso 1 1 calc R
C102 C 0.8528(7) 0.5799(2) 0.6026(7) 0.076(3) Uani 1 1 d .
H10C H 0.8839 0.5968 0.6436 0.091 Uiso 1 1 calc R
C103 C 0.7447(7) 0.5763(2) 0.5558(7) 0.067(2) Uani 1 1 d .
H10D H 0.6982 0.5904 0.5628 0.080 Uiso 1 1 calc R
C104 C 0.7067(6) 0.5516(2) 0.4987(7) 0.072(3) Uani 1 1 d .
H10E H 0.6321 0.5479 0.4652 0.086 Uiso 1 1 calc R
C105 C 0.7745(5) 0.53271(11) 0.4902(5) 0.071(3) Uani 1 1 d .
H10F H 0.7446 0.5162 0.4468 0.085 Uiso 1 1 calc R
N111 N 0.2325(5) 0.39363(11) 0.8335(5) 0.156(10) Uani 0.652(9) 1 d PR
C111 C 0.1504(5) 0.37767(11) 0.7594(5) 0.159(10) Uani 0.652(9) 1 d PR
H111 H 0.0977 0.3684 0.7734 0.191 Uiso 0.652(9) 1 calc PR
C112 C 0.1451(5) 0.37530(11) 0.6647(5) 0.136(8) Uani 0.652(9) 1 d PR
H112 H 0.0889 0.3644 0.6140 0.163 Uiso 0.652(9) 1 calc PR
C113 C 0.2220(5) 0.38890(11) 0.6442(5) 0.131(9) Uani 0.652(9) 1 d PR
H113 H 0.2184 0.3873 0.5795 0.157 Uiso 0.652(9) 1 calc PR
C114 C 0.3041(5) 0.40486(11) 0.7184(5) 0.157(11) Uani 0.652(9) 1 d PR
H114 H 0.3567 0.4142 0.7044 0.189 Uiso 0.652(9) 1 calc PR
C115 C 0.3094(5) 0.40723(11) 0.8131(5) 0.124(8) Uani 0.652(9) 1 d PR
H115 H 0.3656 0.4182 0.8638 0.149 Uiso 0.652(9) 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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 1 0.1000 -0.0107 0.6963 0.9817 0.0292 -0.0439 -0.0035
0 -1 -1 0.1000 0.0107 -0.6963 -0.9817 -0.0292 0.0439 0.0035
1 0 -1 0.1878 1.0042 -0.3042 -0.9854 -0.0131 0.0205 0.0521
-1 0 1 0.1878 -1.0042 0.3042 0.9854 0.0131 -0.0205 -0.0521
0 -1 0 0.0123 0.0055 -0.9779 0.0593 0.0131 0.0087 -0.0001
0 1 0 0.0083 -0.0055 0.9779 -0.0593 -0.0131 -0.0087 0.0001
-1 0 -1 0.0746 -0.9882 -0.1105 -1.0372 -0.0585 0.0587 -0.0449
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 O21 139.47(15) . .
O1 U1 O22 74.57(14) . .
O21 U1 O22 144.71(15) . .
O1 U1 O2 143.76(15) . .
O21 U1 O2 75.63(15) . .
O22 U1 O2 73.72(14) . .
O1 U1 N21 76.90(15) . .
O21 U1 N21 71.13(14) . .
O22 U1 N21 122.99(14) . .
O2 U1 N21 136.33(15) . .
O1 U1 N1 71.41(15) . .
O21 U1 N1 75.81(15) . .
O22 U1 N1 137.27(15) . .
O2 U1 N1 124.79(15) . .
N21 U1 N1 72.95(17) . .
O1 U1 N22 95.07(14) . .
O21 U1 N22 92.86(14) . .
O22 U1 N22 70.49(15) . .
O2 U1 N22 90.55(16) . .
N21 U1 N22 64.14(17) . .
N1 U1 N22 136.96(17) . .
O1 U1 N2 94.19(15) . .
O21 U1 N2 91.84(14) . .
O22 U1 N2 94.65(16) . .
O2 U1 N2 71.46(17) . .
N21 U1 N2 135.88(18) . .
N1 U1 N2 63.37(18) . .
N22 U1 N2 159.6(2) . .
C1 O1 U1 133.0(3) . .
C20 O2 U1 135.1(4) . .
C8 N1 C7 117.8(5) . .
C8 N1 U1 123.8(4) . .
C7 N1 U1 110.0(3) . .
C14 N2 C13 119.6(5) . .
C14 N2 U1 125.6(5) . .
C13 N2 U1 114.8(4) . .
O1 C1 C2 119.7(6) . .
O1 C1 C6 123.9(5) . .
C2 C1 C6 116.4(6) . .
C3 C2 C1 122.8(7) . .
C4 C3 C2 120.8(6) . .
C3 C4 C5 117.4(7) . .
C6 C5 C4 122.6(7) . .
C5 C6 C1 120.0(5) . .
C5 C6 C7 118.4(6) . .
C1 C6 C7 121.6(6) . .
N1 C7 C6 112.2(5) . .
N1 C7 C27 108.7(5) . .
C6 C7 C27 111.0(4) . .
N1 C8 C13 117.2(6) . .
N1 C8 C9 125.5(6) . .
C13 C8 C9 117.2(6) . .
C10 C9 C8 121.1(7) . .
C9 C10 C11 120.8(7) . .
C12 C11 C10 119.6(7) . .
C11 C12 C13 121.7(7) . .
C12 C13 N2 125.0(7) . .
C12 C13 C8 119.5(7) . .
N2 C13 C8 115.5(6) . .
N2 C14 C15 128.3(6) . .
C16 C15 C20 119.7(7) . .
C16 C15 C14 116.1(7) . .
C20 C15 C14 124.2(6) . .
C17 C16 C15 122.5(7) . .
C16 C17 C18 119.0(7) . .
C19 C18 C17 119.9(8) . .
C18 C19 C20 122.4(7) . .
O2 C20 C15 122.7(7) . .
O2 C20 C19 120.9(6) . .
C15 C20 C19 116.4(6) . .
C21 O21 U1 131.0(4) . .
C40 O22 U1 130.7(4) . .
C28 N21 C27 117.6(5) . .
C28 N21 U1 123.0(4) . .
C27 N21 U1 112.1(3) . .
C34 N22 C33 120.8(5) . .
C34 N22 U1 122.7(4) . .
C33 N22 U1 115.2(4) . .
O21 C21 C22 117.1(6) . .
O21 C21 C26 125.5(5) . .
C22 C21 C26 117.4(6) . .
C23 C22 C21 121.5(6) . .
C24 C23 C22 120.5(6) . .
C23 C24 C25 118.4(7) . .
C24 C25 C26 122.5(7) . .
C25 C26 C21 119.6(6) . .
C25 C26 C27 119.0(6) . .
C21 C26 C27 121.3(6) . .
N21 C27 C26 111.0(5) . .
N21 C27 C7 107.8(5) . .
C26 C27 C7 110.7(4) . .
N21 C28 C33 118.2(6) . .
N21 C28 C29 125.6(6) . .
C33 C28 C29 116.2(5) . .
C30 C29 C28 122.1(6) . .
C31 C30 C29 120.4(6) . .
C30 C31 C32 119.0(6) . .
C31 C32 C33 121.6(7) . .
C32 C33 C28 120.1(6) . .
C32 C33 N22 124.8(6) . .
C28 C33 N22 115.1(5) . .
N22 C34 C35 128.3(6) . .
C36 C35 C40 118.5(7) . .
C36 C35 C34 117.7(6) . .
C40 C35 C34 123.6(7) . .
C37 C36 C35 122.6(7) . .
C36 C37 C38 119.1(8) . .
C39 C38 C37 119.3(7) . .
C38 C39 C40 124.1(7) . .
O22 C40 C39 121.4(6) . .
O22 C40 C35 122.2(6) . .
C39 C40 C35 116.4(7) . .
N62 Na1 N61 168.3(2) . .
N62 Na1 O41 87.62(19) . .
N61 Na1 O41 85.24(19) . .
N62 Na1 O45 97.0(2) . .
N61 Na1 O45 94.6(2) . .
O41 Na1 O45 121.3(2) . .
N62 Na1 O46 87.4(2) . .
N61 Na1 O46 97.27(19) . .
O41 Na1 O46 61.39(17) . .
O45 Na1 O46 60.41(17) . .
N62 Na1 O42 85.6(2) . .
N61 Na1 O42 82.86(19) . .
O41 Na1 O42 62.69(18) . .
O45 Na1 O42 175.2(2) . .
O46 Na1 O42 123.85(19) . .
N62 Na1 O44 86.7(2) . .
N61 Na1 O44 99.7(2) . .
O41 Na1 O44 173.1(2) . .
O45 Na1 O44 63.5(2) . .
O46 Na1 O44 122.2(2) . .
O42 Na1 O44 112.9(2) . .
N62 Na1 O43 96.3(2) . .
N61 Na1 O43 79.39(19) . .
O41 Na1 O43 119.9(2) . .
O45 Na1 O43 117.7(2) . .
O46 Na1 O43 176.16(18) . .
O42 Na1 O43 57.89(19) . .
O44 Na1 O43 57.0(2) . .
C41 O41 C52 112.3(6) . .
C41 O41 Na1 112.7(4) . .
C52 O41 Na1 116.4(4) . .
C43 O42 C42 113.5(7) . .
C43 O42 Na1 115.1(5) . .
C42 O42 Na1 112.1(5) . .
C44 O43 C45 111.2(7) . .
C44 O43 Na1 116.0(5) . .
C45 O43 Na1 114.3(5) . .
C46 O44 C47 113.1(8) . .
C46 O44 Na1 122.6(6) . .
C47 O44 Na1 110.9(6) . .
C48 O45 C49 110.0(7) . .
C48 O45 Na1 111.5(5) . .
C49 O45 Na1 118.4(5) . .
C50 O46 C51 112.9(6) . .
C50 O46 Na1 115.6(4) . .
C51 O46 Na1 115.3(4) . .
O41 C41 C42 109.9(7) . .
O42 C42 C41 106.9(7) . .
O42 C43 C44 109.7(7) . .
O43 C44 C43 107.9(8) . .
O43 C45 C46 107.4(8) . .
O44 C46 C45 108.0(7) . .
O44 C47 C48 109.7(9) . .
O45 C48 C47 107.2(9) . .
O45 C49 C50 107.1(6) . .
O46 C50 C49 106.5(7) . .
O46 C51 C52 107.0(6) . .
O41 C52 C51 109.1(5) . .
C65 N61 C61 116.3(6) . .
C65 N61 Na1 123.9(4) . .
C61 N61 Na1 118.2(4) . .
N61 C61 C62 123.1(7) . .
C63 C62 C61 119.6(7) . .
C62 C63 C64 118.0(6) . .
C65 C64 C63 119.0(6) . .
N61 C65 C64 123.9(7) . .
C70 N62 C66 116.0(7) . .
C70 N62 Na1 116.3(5) . .
C66 N62 Na1 127.4(6) . .
N62 C66 C67 124.1(8) . .
C68 C67 C66 119.7(8) . .
C67 C68 C69 116.7(7) . .
C68 C69 C70 119.5(9) . .
N62 C70 C69 124.0(8) . .
N81 Na2 N81 179.997(1) . 3_567
N81 Na2 O73 92.55(16) . .
N81 Na2 O73 87.44(16) 3_567 .
N81 Na2 O73 87.44(16) . 3_567
N81 Na2 O73 92.56(16) 3_567 3_567
O73 Na2 O73 179.997(1) . 3_567
N81 Na2 O71 83.49(18) . .
N81 Na2 O71 96.51(18) 3_567 .
O73 Na2 O71 116.85(14) . .
O73 Na2 O71 63.15(14) 3_567 .
N81 Na2 O71 96.51(17) . 3_567
N81 Na2 O71 83.48(18) 3_567 3_567
O73 Na2 O71 63.14(14) . 3_567
O73 Na2 O71 116.85(14) 3_567 3_567
O71 Na2 O71 179.998(2) . 3_567
N81 Na2 O72 83.50(16) . 3_567
N81 Na2 O72 96.50(16) 3_567 3_567
O73 Na2 O72 119.57(14) . 3_567
O73 Na2 O72 60.43(14) 3_567 3_567
O71 Na2 O72 122.41(14) . 3_567
O71 Na2 O72 57.59(14) 3_567 3_567
N81 Na2 O72 96.50(16) . .
N81 Na2 O72 83.50(16) 3_567 .
O73 Na2 O72 60.43(14) . .
O73 Na2 O72 119.58(14) 3_567 .
O71 Na2 O72 57.59(14) . .
O71 Na2 O72 122.41(14) 3_567 .
O72 Na2 O72 179.997(1) 3_567 .
C71 O71 C76 111.4(6) . 3_567
C71 O71 Na2 118.9(4) . .
C76 O71 Na2 111.0(4) 3_567 .
C73 O72 C72 111.9(5) . .
C73 O72 Na2 115.2(4) . .
C72 O72 Na2 120.1(4) . .
C74 O73 C75 111.2(5) . .
C74 O73 Na2 116.2(4) . .
C75 O73 Na2 111.3(4) . .
O71 C71 C72 108.3(6) . .
O72 C72 C71 107.0(5) . .
O72 C73 C74 107.1(5) . .
O73 C74 C73 108.6(5) . .
O73 C75 C76 109.5(6) . .
O71 C76 C75 108.1(7) 3_567 .
C85 N81 C81 114.8(6) . .
C85 N81 Na2 123.6(4) . .
C81 N81 Na2 121.5(5) . .
N81 C81 C82 124.5(6) . .
C83 C82 C81 119.2(6) . .
C82 C83 C84 118.3(6) . .
C85 C84 C83 118.0(7) . .
N81 C85 C84 125.2(7) . .
N101 Na3 N101 180.0(3) . 3_766
N101 Na3 O91 83.4(3) . .
N101 Na3 O91 96.6(3) 3_766 .
N101 Na3 O91 96.6(3) . 3_766
N101 Na3 O91 83.4(3) 3_766 3_766
O91 Na3 O91 179.996(2) . 3_766
N101 Na3 O92 81.9(2) . .
N101 Na3 O92 98.1(2) 3_766 .
O91 Na3 O92 62.9(3) . .
O91 Na3 O92 117.1(3) 3_766 .
N101 Na3 O92 98.1(2) . 3_766
N101 Na3 O92 81.9(2) 3_766 3_766
O91 Na3 O92 117.1(3) . 3_766
O91 Na3 O92 62.9(3) 3_766 3_766
O92 Na3 O92 179.997(1) . 3_766
N101 Na3 O93 78.6(2) . 3_766
N101 Na3 O93 101.4(2) 3_766 3_766
O91 Na3 O93 60.8(3) . 3_766
O91 Na3 O93 119.2(3) 3_766 3_766
O92 Na3 O93 121.8(4) . 3_766
O92 Na3 O93 58.2(4) 3_766 3_766
N101 Na3 O93 101.4(2) . .
N101 Na3 O93 78.6(2) 3_766 .
O91 Na3 O93 119.2(3) . .
O91 Na3 O93 60.8(3) 3_766 .
O92 Na3 O93 58.2(4) . .
O92 Na3 O93 121.8(4) 3_766 .
O93 Na3 O93 179.998(1) 3_766 .
C96 O91 C91 107.9(17) 3_766 .
C96 O91 Na3 113.1(10) 3_766 .
C91 O91 Na3 114.5(9) . .
C92 O92 C93 110.6(12) . .
C92 O92 Na3 113.7(9) . .
C93 O92 Na3 118.8(9) . .
C95 O93 C94 110.1(11) . .
C95 O93 Na3 115.7(9) . .
C94 O93 Na3 117.7(9) . .
O91 C91 C92 108(2) . .
O92 C92 C91 110.5(15) . .
O92 C93 C94 108.3(11) . .
O93 C94 C93 107.4(10) . .
O93 C95 C96 106.9(12) . .
O91 C96 C95 109.9(16) 3_766 .
C101 N101 C105 113.4(7) . .
C101 N101 Na3 122.6(5) . .
C105 N101 Na3 123.0(5) . .
N101 C101 C102 125.0(8) . .
C103 C102 C101 118.8(9) . .
C104 C103 C102 117.0(8) . .
C105 C104 C103 119.4(7) . .
C104 C105 N101 126.4(7) . .
C115 N111 C111 120.0 . .
C112 C111 N111 120.0 . .
C113 C112 C111 120.0 . .
C112 C113 C114 120.0 . .
C115 C114 C113 120.0 . .
N111 C115 C114 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.301(4) .
U1 O21 2.301(4) .
U1 O22 2.320(4) .
U1 O2 2.321(4) .
U1 N21 2.380(5) .
U1 N1 2.393(5) .
U1 N22 2.619(5) .
U1 N2 2.630(5) .
O1 C1 1.311(7) .
O2 C20 1.298(7) .
N1 C8 1.345(7) .
N1 C7 1.465(7) .
N2 C14 1.302(8) .
N2 C13 1.415(8) .
C1 C2 1.393(8) .
C1 C6 1.403(8) .
C2 C3 1.375(10) .
C3 C4 1.373(10) .
C4 C5 1.384(8) .
C5 C6 1.383(9) .
C6 C7 1.533(7) .
C7 C27 1.560(7) .
C8 C13 1.417(9) .
C8 C9 1.423(9) .
C9 C10 1.364(8) .
C10 C11 1.377(10) .
C11 C12 1.371(10) .
C12 C13 1.386(8) .
C14 C15 1.447(10) .
C15 C16 1.398(9) .
C15 C20 1.408(8) .
C16 C17 1.358(10) .
C17 C18 1.390(10) .
C18 C19 1.375(9) .
C19 C20 1.417(9) .
O21 C21 1.346(7) .
O22 C40 1.314(7) .
N21 C28 1.361(7) .
N21 C27 1.453(7) .
N22 C34 1.297(8) .
N22 C33 1.417(8) .
C21 C22 1.399(8) .
C21 C26 1.402(8) .
C22 C23 1.396(9) .
C23 C24 1.364(9) .
C24 C25 1.381(8) .
C25 C26 1.385(8) .
C26 C27 1.523(7) .
C28 C33 1.411(9) .
C28 C29 1.414(8) .
C29 C30 1.386(7) .
C30 C31 1.372(9) .
C31 C32 1.381(8) .
C32 C33 1.400(8) .
C34 C35 1.442(9) .
C35 C36 1.398(9) .
C35 C40 1.424(8) .
C36 C37 1.348(10) .
C37 C38 1.395(9) .
C38 C39 1.345(10) .
C39 C40 1.390(9) .
Na1 N62 2.435(6) .
Na1 N61 2.465(6) .
Na1 O41 2.608(5) .
Na1 O45 2.668(6) .
Na1 O46 2.708(6) .
Na1 O42 2.745(6) .
Na1 O44 2.748(6) .
Na1 O43 2.922(6) .
O41 C41 1.393(9) .
O41 C52 1.402(8) .
O42 C43 1.397(9) .
O42 C42 1.422(9) .
O43 C44 1.374(10) .
O43 C45 1.396(10) .
O44 C46 1.429(10) .
O44 C47 1.434(13) .
O45 C48 1.434(9) .
O45 C49 1.432(8) .
O46 C50 1.403(9) .
O46 C51 1.412(7) .
C41 C42 1.467(11) .
C43 C44 1.472(11) .
C45 C46 1.478(12) .
C47 C48 1.480(14) .
C49 C50 1.496(10) .
C51 C52 1.467(10) .
N61 C65 1.320(8) .
N61 C61 1.334(8) .
C61 C62 1.380(9) .
C62 C63 1.344(9) .
C63 C64 1.376(8) .
C64 C65 1.368(8) .
N62 C70 1.300(10) .
N62 C66 1.319(8) .
C66 C67 1.379(10) .
C67 C68 1.358(11) .
C68 C69 1.367(11) .
C69 C70 1.391(10) .
Na2 N81 2.417(5) .
Na2 N81 2.418(5) 3_567
Na2 O73 2.695(4) .
Na2 O73 2.695(4) 3_567
Na2 O71 2.766(5) .
Na2 O71 2.766(5) 3_567
Na2 O72 2.804(4) 3_567
Na2 O72 2.804(4) .
O71 C71 1.421(7) .
O71 C76 1.422(8) 3_567
O72 C73 1.414(8) .
O72 C72 1.415(8) .
O73 C74 1.421(7) .
O73 C75 1.438(8) .
C71 C72 1.481(9) .
C73 C74 1.502(9) .
C75 C76 1.475(10) .
C76 O71 1.422(8) 3_567
N81 C85 1.318(8) .
N81 C81 1.337(8) .
C81 C82 1.361(8) .
C82 C83 1.354(8) .
C83 C84 1.377(8) .
C84 C85 1.371(8) .
Na3 N101 2.518(6) .
Na3 N101 2.518(6) 3_766
Na3 O91 2.655(13) .
Na3 O91 2.655(13) 3_766
Na3 O92 2.722(8) .
Na3 O92 2.722(8) 3_766
Na3 O93 2.767(9) 3_766
Na3 O93 2.767(9) .
O91 C96 1.418(19) 3_766
O91 C91 1.436(18) .
O92 C92 1.375(19) .
O92 C93 1.419(16) .
O93 C95 1.346(18) .
O93 C94 1.416(15) .
C91 C92 1.51(2) .
C93 C94 1.432(19) .
C95 C96 1.47(2) .
C96 O91 1.418(19) 3_766
N101 C101 1.310(10) .
N101 C105 1.332(8) .
C101 C102 1.369(10) .
C102 C103 1.365(11) .
C103 C104 1.358(11) .
C104 C105 1.322(9) .
N111 C115 1.3877 .
N111 C111 1.3887 .
C111 C112 1.3886 .
C112 C113 1.3877 .
C113 C114 1.3887 .
C114 C115 1.3886 .
