#------------------------------------------------------------------------------
#$Date: 2025-08-20 17:12:52 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/47/4104742.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_4104742
loop_
_publ_author_name
'Ilia Korobkov'
'Serge Gorelsky'
'Sandro Gambarotta'
_publ_section_title
;
 Reduced Uranium Complexes: Synthetic and DFT Study of the Role of π
 Ligation in the Stabilization of Uranium Species in a Formal Low-Valent
 State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10406
_journal_page_last               10420
_journal_paper_doi               10.1021/ja9002525
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C41 H60 N2 Na2 O5 U'
_chemical_formula_weight         944.92
_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                 111.063(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.850(3)
_cell_length_b                   22.875(5)
_cell_length_c                   14.573(3)
_cell_measurement_reflns_used    509
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.38
_cell_volume                     4308.5(16)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24042
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            brown_orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.0641P)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3609
_reflns_number_total             5148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9002525_si_007.cif
_cod_data_source_block           sg3219
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4104742
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 0.31996(3) 0.075234(16) 0.30146(3) 0.03135(16) Uani 1 1 d .
N1 N 0.4584(6) 0.0878(3) 0.2367(6) 0.036(2) Uani 1 1 d .
N2 N 0.2052(6) 0.1464(3) 0.3306(6) 0.038(2) Uani 1 1 d .
Na1 Na 0.2004(6) 0.1309(3) 0.0604(4) 0.121(3) Uani 1 1 d U
Na2 Na 0.4013(3) -0.00802(18) 0.5261(3) 0.0453(11) Uani 1 1 d .
C1 C 0.4979(9) 0.1278(6) 0.1010(8) 0.060(3) Uani 1 1 d .
H1A H 0.5356 0.0942 0.0974 0.072 Uiso 1 1 calc R
H1B H 0.4915 0.1589 0.0571 0.072 Uiso 1 1 calc R
C2 C 0.4543(8) 0.1312(5) 0.1675(7) 0.037(3) Uani 1 1 d .
C3 C 0.3923(9) 0.1820(4) 0.1775(7) 0.040(3) Uani 1 1 d .
C4 C 0.3978(9) 0.2377(5) 0.1407(8) 0.048(3) Uani 1 1 d .
H4A H 0.4438 0.2450 0.1078 0.057 Uiso 1 1 calc R
C5 C 0.3355(11) 0.2822(5) 0.1525(9) 0.066(4) Uani 1 1 d .
H5A H 0.3404 0.3198 0.1285 0.080 Uiso 1 1 calc R
C6 C 0.2668(10) 0.2721(5) 0.1989(9) 0.062(4) Uani 1 1 d .
H6A H 0.2259 0.3028 0.2076 0.074 Uiso 1 1 calc R
C7 C 0.2574(8) 0.2164(4) 0.2332(7) 0.039(3) Uani 1 1 d .
C8 C 0.3235(8) 0.1716(4) 0.2266(7) 0.035(3) Uani 1 1 d .
C9 C 0.1843(9) 0.2007(5) 0.2824(8) 0.047(3) Uani 1 1 d .
C10 C 0.1019(10) 0.2355(5) 0.2717(8) 0.062(4) Uani 1 1 d .
H10A H 0.0520 0.2239 0.2980 0.074 Uiso 1 1 calc R
H10B H 0.0945 0.2713 0.2381 0.074 Uiso 1 1 calc R
C11 C 0.5463(9) 0.0506(5) 0.2683(8) 0.040(3) Uani 1 1 d .
C12 C 0.6462(8) 0.0730(5) 0.3188(7) 0.039(3) Uani 1 1 d .
C13 C 0.7279(10) 0.0340(6) 0.3629(9) 0.061(4) Uani 1 1 d .
H13A H 0.7941 0.0490 0.3983 0.073 Uiso 1 1 calc R
C14 C 0.7138(13) -0.0258(8) 0.3559(11) 0.079(5) Uani 1 1 d .
H14A H 0.7686 -0.0514 0.3880 0.095 Uiso 1 1 calc R
C15 C 0.6168(14) -0.0470(6) 0.3003(11) 0.075(4) Uani 1 1 d .
H15A H 0.6081 -0.0877 0.2924 0.090 Uiso 1 1 calc R
C16 C 0.5317(10) -0.0114(5) 0.2555(8) 0.049(3) Uani 1 1 d .
C17 C 0.6724(10) 0.1374(6) 0.3298(9) 0.058(3) Uani 1 1 d .
H17A H 0.6066 0.1596 0.3058 0.069 Uiso 1 1 calc R
C18 C 0.7325(11) 0.1573(7) 0.4333(10) 0.085(5) Uani 1 1 d .
H18A H 0.6934 0.1483 0.4751 0.127 Uiso 1 1 calc R
H18B H 0.7440 0.1991 0.4337 0.127 Uiso 1 1 calc R
H18C H 0.7985 0.1372 0.4578 0.127 Uiso 1 1 calc R
C19 C 0.7361(11) 0.1548(7) 0.2654(11) 0.092(5) Uani 1 1 d .
H19A H 0.7528 0.1961 0.2738 0.138 Uiso 1 1 calc R
H19B H 0.6958 0.1469 0.1968 0.138 Uiso 1 1 calc R
H19C H 0.7996 0.1321 0.2853 0.138 Uiso 1 1 calc R
C20 C 0.4303(9) -0.0381(5) 0.1872(8) 0.047(3) Uani 1 1 d .
H20A H 0.3737 -0.0134 0.1922 0.056 Uiso 1 1 calc R
C21 C 0.4242(16) -0.0350(11) 0.0839(12) 0.165(10) Uani 1 1 d .
H21A H 0.3595 -0.0521 0.0414 0.248 Uiso 1 1 calc R
H21B H 0.4816 -0.0564 0.0769 0.248 Uiso 1 1 calc R
H21C H 0.4275 0.0055 0.0657 0.248 Uiso 1 1 calc R
C22 C 0.4119(16) -0.0977(7) 0.2142(14) 0.134(8) Uani 1 1 d .
H22A H 0.4201 -0.0987 0.2832 0.201 Uiso 1 1 calc R
H22B H 0.4611 -0.1242 0.2029 0.201 Uiso 1 1 calc R
H22C H 0.3421 -0.1097 0.1745 0.201 Uiso 1 1 calc R
C23 C 0.1489(9) 0.1354(5) 0.3957(9) 0.052(3) Uani 1 1 d .
C24 C 0.1702(10) 0.1708(6) 0.4805(9) 0.059(4) Uani 1 1 d .
C25 C 0.1130(12) 0.1576(7) 0.5408(10) 0.079(5) Uani 1 1 d .
H25A H 0.1242 0.1806 0.5971 0.095 Uiso 1 1 calc R
C26 C 0.0432(12) 0.1138(10) 0.5223(14) 0.097(6) Uani 1 1 d .
H26A H 0.0094 0.1057 0.5664 0.117 Uiso 1 1 calc R
C27 C 0.0223(11) 0.0813(7) 0.4383(14) 0.086(5) Uani 1 1 d .
H27A H -0.0261 0.0507 0.4253 0.103 Uiso 1 1 calc R
C28 C 0.0709(9) 0.0925(6) 0.3725(11) 0.062(4) Uani 1 1 d .
C29 C 0.2477(11) 0.2184(6) 0.5111(9) 0.065(4) Uani 1 1 d .
H29A H 0.2828 0.2196 0.4628 0.078 Uiso 1 1 calc R
C30 C 0.3299(12) 0.2082(7) 0.6104(10) 0.092(5) Uani 1 1 d .
H30A H 0.3617 0.1703 0.6111 0.138 Uiso 1 1 calc R
H30B H 0.2989 0.2091 0.6604 0.138 Uiso 1 1 calc R
H30C H 0.3821 0.2385 0.6237 0.138 Uiso 1 1 calc R
C31 C 0.1981(13) 0.2792(6) 0.5094(11) 0.104(6) Uani 1 1 d .
H31A H 0.1458 0.2860 0.4450 0.156 Uiso 1 1 calc R
H31B H 0.2511 0.3092 0.5231 0.156 Uiso 1 1 calc R
H31C H 0.1665 0.2806 0.5589 0.156 Uiso 1 1 calc R
C32 C 0.0392(11) 0.0598(6) 0.2773(13) 0.076(4) Uani 1 1 d .
H32A H 0.1043 0.0476 0.2691 0.091 Uiso 1 1 calc R
C33 C -0.0182(12) 0.0982(7) 0.1882(13) 0.105(6) Uani 1 1 d .
H33A H 0.0210 0.1337 0.1910 0.158 Uiso 1 1 calc R
H33B H -0.0860 0.1081 0.1889 0.158 Uiso 1 1 calc R
H33C H -0.0258 0.0771 0.1282 0.158 Uiso 1 1 calc R
C34 C -0.0226(16) 0.0040(9) 0.2713(18) 0.161(10) Uani 1 1 d .
H34A H 0.0135 -0.0209 0.3269 0.242 Uiso 1 1 calc R
H34B H -0.0304 -0.0164 0.2107 0.242 Uiso 1 1 calc R
H34C H -0.0904 0.0138 0.2723 0.242 Uiso 1 1 calc R
O1 O 0.2139(5) 0.0494(3) 0.1564(5) 0.0453(19) Uani 1 1 d .
C35 C 0.1531(11) 0.0080(6) 0.0921(9) 0.078(4) Uani 1 1 d .
H35A H 0.1491 -0.0269 0.1285 0.116 Uiso 1 1 calc R
H35B H 0.1835 -0.0018 0.0436 0.116 Uiso 1 1 calc R
H35C H 0.0841 0.0236 0.0592 0.116 Uiso 1 1 calc R
O2 O 0.4517(5) 0.0697(3) 0.4518(5) 0.0355(16) Uani 1 1 d .
C36 C 0.4890(10) 0.1256(5) 0.4853(9) 0.067(4) Uani 1 1 d .
H36A H 0.5009 0.1471 0.4329 0.101 Uiso 1 1 calc R
H36B H 0.5535 0.1222 0.5410 0.101 Uiso 1 1 calc R
H36C H 0.4385 0.1462 0.5052 0.101 Uiso 1 1 calc R
O3 O 0.2913(6) -0.0087(3) 0.3620(5) 0.050(2) Uani 1 1 d .
C37 C 0.2301(14) -0.0595(6) 0.3365(13) 0.120(7) Uani 1 1 d .
H37A H 0.1863 -0.0578 0.2676 0.180 Uiso 1 1 calc R
H37B H 0.1872 -0.0622 0.3764 0.180 Uiso 1 1 calc R
H37C H 0.2746 -0.0936 0.3481 0.180 Uiso 1 1 calc R
C38 C 0.253(2) 0.115(2) -0.140(2) 0.296(17) Uani 1 1 d U
H38A H 0.3075 0.0911 -0.0956 0.445 Uiso 1 1 calc R
H38B H 0.2844 0.1488 -0.1599 0.445 Uiso 1 1 calc R
H38C H 0.2144 0.0927 -0.1980 0.445 Uiso 1 1 calc R
O4 O 0.1928(12) 0.1329(11) -0.0970(10) 0.221(8) Uani 1 1 d U
C39 C 0.113(2) 0.1657(14) -0.1667(14) 0.193(9) Uani 1 1 d U
H39A H 0.1421 0.1969 -0.1949 0.231 Uiso 1 1 calc R
H39B H 0.0697 0.1405 -0.2200 0.231 Uiso 1 1 calc R
C40 C 0.056(2) 0.1888(15) -0.1151(19) 0.216(9) Uani 1 1 d U
H40A H 0.0744 0.2304 -0.1084 0.259 Uiso 1 1 calc R
H40B H -0.0157 0.1871 -0.1612 0.259 Uiso 1 1 calc R
O5 O 0.0514(15) 0.1765(7) -0.0421(10) 0.170(6) Uani 1 1 d U
C41 C -0.033(2) 0.1972(13) -0.0228(17) 0.228(13) Uani 1 1 d U
H41A H -0.0256 0.1874 0.0442 0.343 Uiso 1 1 calc R
H41B H -0.0957 0.1793 -0.0680 0.343 Uiso 1 1 calc R
H41C H -0.0374 0.2393 -0.0311 0.343 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'
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 O3 89.8(3) . .
O1 U1 O2 159.8(3) . .
O3 U1 O2 76.4(2) . .
O1 U1 N2 95.5(3) . .
O3 U1 N2 106.9(3) . .
O2 U1 N2 102.5(3) . .
O1 U1 N1 90.3(3) . .
O3 U1 N1 122.4(3) . .
O2 U1 N1 84.8(3) . .
N2 U1 N1 130.3(3) . .
O1 U1 C8 85.8(3) . .
O3 U1 C8 171.3(3) . .
O2 U1 C8 109.6(3) . .
N2 U1 C8 66.1(3) . .
N1 U1 C8 65.2(3) . .
O1 U1 Na1 38.9(2) . .
O3 U1 Na1 128.5(2) . .
O2 U1 Na1 153.5(2) . .
N2 U1 Na1 80.2(2) . .
N1 U1 Na1 74.1(2) . .
C8 U1 Na1 46.9(2) . .
O1 U1 Na2 128.4(2) . .
O3 U1 Na2 38.64(19) . .
O2 U1 Na2 38.87(17) . .
N2 U1 Na2 101.9(2) . .
N1 U1 Na2 112.4(2) . .
C8 U1 Na2 145.6(2) . .
Na1 U1 Na2 167.11(12) . .
O1 U1 Na2 130.9(2) . 3_656
O3 U1 Na2 72.1(2) . 3_656
O2 U1 Na2 30.56(16) . 3_656
N2 U1 Na2 133.1(2) . 3_656
N1 U1 Na2 65.2(2) . 3_656
C8 U1 Na2 116.4(2) . 3_656
Na1 U1 Na2 138.54(15) . 3_656
Na2 U1 Na2 47.34(11) . 3_656
C2 N1 C11 117.8(8) . .
C2 N1 U1 121.8(6) . .
C11 N1 U1 120.4(6) . .
C9 N2 C23 114.8(8) . .
C9 N2 U1 122.5(6) . .
C23 N2 U1 122.6(6) . .
O4 Na1 O1 126.8(8) . .
O4 Na1 O5 68.3(6) . .
O1 Na1 O5 128.1(6) . .
O4 Na1 C8 136.0(6) . .
O1 Na1 C8 80.8(3) . .
O5 Na1 C8 125.3(5) . .
O4 Na1 C3 107.0(6) . .
O1 Na1 C3 96.6(3) . .
O5 Na1 C3 128.8(6) . .
C8 Na1 C3 29.5(3) . .
O4 Na1 C35 104.2(7) . .
O1 Na1 C35 26.9(3) . .
O5 Na1 C35 109.4(6) . .
C8 Na1 C35 107.7(4) . .
C3 Na1 C35 120.6(4) . .
O4 Na1 C40 48.5(8) . .
O1 Na1 C40 141.0(7) . .
O5 Na1 C40 20.7(7) . .
C8 Na1 C40 131.9(8) . .
C3 Na1 C40 122.3(7) . .
C35 Na1 C40 116.4(8) . .
O4 Na1 C7 136.6(7) . .
O1 Na1 C7 94.4(3) . .
O5 Na1 C7 98.6(5) . .
C8 Na1 C7 27.1(3) . .
C3 Na1 C7 48.2(3) . .
C35 Na1 C7 119.0(4) . .
C40 Na1 C7 108.8(7) . .
O4 Na1 C2 97.7(5) . .
O1 Na1 C2 82.8(3) . .
O5 Na1 C2 148.9(6) . .
C8 Na1 C2 47.4(3) . .
C3 Na1 C2 26.7(3) . .
C35 Na1 C2 100.7(4) . .
C40 Na1 C2 133.5(7) . .
C7 Na1 C2 72.1(3) . .
O4 Na1 U1 148.2(6) . .
O1 Na1 U1 36.59(19) . .
O5 Na1 U1 142.5(5) . .
C8 Na1 U1 44.2(2) . .
C3 Na1 U1 63.2(2) . .
C35 Na1 U1 63.5(3) . .
C40 Na1 U1 163.0(7) . .
C7 Na1 U1 61.5(2) . .
C2 Na1 U1 59.4(2) . .
O2 Na2 O3 73.8(2) . .
O2 Na2 O2 97.5(2) . 3_656
O3 Na2 O2 110.1(3) . 3_656
O2 Na2 C14 113.8(4) . 3_656
O3 Na2 C14 108.7(4) . 3_656
O2 Na2 C14 135.4(4) 3_656 3_656
O2 Na2 C13 140.9(4) . 3_656
O3 Na2 C13 105.5(4) . 3_656
O2 Na2 C13 118.2(3) 3_656 3_656
C14 Na2 C13 28.0(4) 3_656 3_656
O2 Na2 C15 102.1(4) . 3_656
O3 Na2 C15 131.7(4) . 3_656
O2 Na2 C15 118.0(4) 3_656 3_656
C14 Na2 C15 27.8(4) 3_656 3_656
C13 Na2 C15 48.4(4) 3_656 3_656
O2 Na2 C11 135.7(3) . 3_656
O3 Na2 C11 149.7(3) . 3_656
O2 Na2 C11 77.5(3) 3_656 3_656
C14 Na2 C11 57.8(4) 3_656 3_656
C13 Na2 C11 48.9(3) 3_656 3_656
C15 Na2 C11 48.3(3) 3_656 3_656
O2 Na2 C12 157.9(3) . 3_656
O3 Na2 C12 122.4(3) . 3_656
O2 Na2 C12 90.7(3) 3_656 3_656
C14 Na2 C12 49.4(4) 3_656 3_656
C13 Na2 C12 27.7(3) 3_656 3_656
C15 Na2 C12 56.2(4) 3_656 3_656
C11 Na2 C12 27.4(3) 3_656 3_656
O2 Na2 C16 110.6(3) . 3_656
O3 Na2 C16 157.8(3) . 3_656
O2 Na2 C16 91.2(3) 3_656 3_656
C14 Na2 C16 49.2(4) 3_656 3_656
C13 Na2 C16 56.9(4) 3_656 3_656
C15 Na2 C16 27.0(3) 3_656 3_656
C11 Na2 C16 27.7(3) 3_656 3_656
C12 Na2 C16 48.5(3) 3_656 3_656
O2 Na2 C37 97.8(3) . .
O3 Na2 C37 24.3(3) . .
O2 Na2 C37 103.4(4) 3_656 .
C14 Na2 C37 102.9(6) 3_656 .
C13 Na2 C37 89.5(5) 3_656 .
C15 Na2 C37 130.5(6) 3_656 .
C11 Na2 C37 126.4(4) 3_656 .
C12 Na2 C37 100.2(4) 3_656 .
C16 Na2 C37 146.2(5) 3_656 .
O2 Na2 C36 113.7(3) . 3_656
O3 Na2 C36 95.2(3) . 3_656
O2 Na2 C36 25.3(3) 3_656 3_656
C14 Na2 C36 131.0(4) 3_656 3_656
C13 Na2 C36 105.4(4) 3_656 3_656
C15 Na2 C36 127.8(4) 3_656 3_656
C11 Na2 C36 79.9(3) 3_656 3_656
C12 Na2 C36 81.6(3) 3_656 3_656
C16 Na2 C36 102.3(3) 3_656 3_656
C37 Na2 C36 81.9(4) . 3_656
O2 Na2 Na2 49.92(19) . 3_656
O3 Na2 Na2 93.3(3) . 3_656
O2 Na2 Na2 47.54(19) 3_656 3_656
C14 Na2 Na2 148.2(5) 3_656 3_656
C13 Na2 Na2 160.4(3) 3_656 3_656
C15 Na2 Na2 121.2(4) 3_656 3_656
C11 Na2 Na2 111.5(3) 3_656 3_656
C12 Na2 Na2 134.4(3) 3_656 3_656
C16 Na2 Na2 106.1(3) 3_656 3_656
C37 Na2 Na2 106.3(4) . 3_656
C36 Na2 Na2 66.5(3) 3_656 3_656
C1 C2 N1 125.2(10) . .
C1 C2 C3 123.6(10) . .
N1 C2 C3 111.2(8) . .
C1 C2 Na1 110.2(8) . .
N1 C2 Na1 95.8(6) . .
C3 C2 Na1 59.5(6) . .
C8 C3 C4 119.5(10) . .
C8 C3 C2 116.1(9) . .
C4 C3 C2 124.4(10) . .
C8 C3 Na1 64.9(6) . .
C4 C3 Na1 108.3(7) . .
C2 C3 Na1 93.9(6) . .
C3 C4 C5 120.0(10) . .
C4 C5 C6 120.8(11) . .
C7 C6 C5 120.2(11) . .
C8 C7 C6 119.9(10) . .
C8 C7 C9 115.7(9) . .
C6 C7 C9 124.4(10) . .
C8 C7 Na1 57.1(6) . .
C6 C7 Na1 108.6(7) . .
C9 C7 Na1 103.0(7) . .
C7 C8 C3 119.4(9) . .
C7 C8 U1 120.4(7) . .
C3 C8 U1 120.1(7) . .
C7 C8 Na1 95.8(7) . .
C3 C8 Na1 85.6(6) . .
U1 C8 Na1 88.9(3) . .
C10 C9 N2 126.2(11) . .
C10 C9 C7 119.8(10) . .
N2 C9 C7 113.8(9) . .
C12 C11 N1 121.3(10) . .
C12 C11 C16 119.5(10) . .
N1 C11 C16 119.0(10) . .
C12 C11 Na2 75.9(6) . 3_656
N1 C11 Na2 113.2(6) . 3_656
C16 C11 Na2 77.2(6) . 3_656
C11 C12 C13 119.2(11) . .
C11 C12 C17 124.2(10) . .
C13 C12 C17 116.6(11) . .
C11 C12 Na2 76.7(6) . 3_656
C13 C12 Na2 72.2(6) . 3_656
C17 C12 Na2 121.2(7) . 3_656
C12 C13 C14 121.8(13) . .
C12 C13 Na2 80.0(6) . 3_656
C14 C13 Na2 74.7(7) . 3_656
C15 C14 C13 118.2(13) . .
C15 C14 Na2 79.1(8) . 3_656
C13 C14 Na2 77.3(7) . 3_656
C16 C15 C14 123.5(14) . .
C16 C15 Na2 80.3(7) . 3_656
C14 C15 Na2 73.1(8) . 3_656
C15 C16 C11 117.5(12) . .
C15 C16 C20 120.0(12) . .
C11 C16 C20 122.2(10) . .
C15 C16 Na2 72.7(7) . 3_656
C11 C16 Na2 75.0(6) . 3_656
C20 C16 Na2 127.6(7) . 3_656
C18 C17 C12 115.1(11) . .
C18 C17 C19 107.4(10) . .
C12 C17 C19 110.6(10) . .
C22 C20 C16 113.8(11) . .
C22 C20 C21 111.4(14) . .
C16 C20 C21 110.4(11) . .
C24 C23 N2 118.5(11) . .
C24 C23 C28 120.6(12) . .
N2 C23 C28 120.8(12) . .
C23 C24 C25 115.6(14) . .
C23 C24 C29 125.8(11) . .
C25 C24 C29 118.6(13) . .
C26 C25 C24 123.8(15) . .
C25 C26 C27 119.1(15) . .
C28 C27 C26 121.4(16) . .
C27 C28 C23 119.1(15) . .
C27 C28 C32 119.8(14) . .
C23 C28 C32 121.0(12) . .
C24 C29 C30 113.0(12) . .
C24 C29 C31 112.8(12) . .
C30 C29 C31 109.5(11) . .
C28 C32 C34 116.4(14) . .
C28 C32 C33 112.9(12) . .
C34 C32 C33 108.8(15) . .
C35 O1 U1 151.1(8) . .
C35 O1 Na1 104.3(7) . .
U1 O1 Na1 104.5(3) . .
O1 C35 Na1 48.7(6) . .
C36 O2 U1 110.5(6) . .
C36 O2 Na2 132.3(7) . .
U1 O2 Na2 102.7(3) . .
C36 O2 Na2 107.5(6) . 3_656
U1 O2 Na2 120.4(3) . 3_656
Na2 O2 Na2 82.5(2) . 3_656
O2 C36 Na2 47.2(5) . 3_656
C37 O3 U1 142.2(8) . .
C37 O3 Na2 112.7(8) . .
U1 O3 Na2 105.1(3) . .
O3 C37 Na2 43.0(6) . .
C38 O4 C39 107(2) . .
C38 O4 Na1 133.8(19) . .
C39 O4 Na1 118.5(15) . .
C40 C39 O4 105.3(17) . .
O5 C40 C39 131(3) . .
O5 C40 Na1 46.8(14) . .
C39 C40 Na1 87.6(15) . .
C40 O5 C41 117(2) . .
C40 O5 Na1 112(2) . .
C41 O5 Na1 130.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.178(7) .
U1 O3 2.207(6) .
U1 O2 2.296(6) .
U1 N2 2.418(8) .
U1 N1 2.440(8) .
U1 C8 2.468(10) .
U1 Na1 3.539(5) .
U1 Na2 3.600(4) .
U1 Na2 4.076(4) 3_656
N1 C2 1.401(12) .
N1 C11 1.418(13) .
N2 C9 1.405(13) .
N2 C23 1.450(13) .
Na1 O4 2.259(16) .
Na1 O1 2.296(9) .
Na1 O5 2.315(16) .
Na1 C8 2.583(11) .
Na1 C3 2.844(13) .
Na1 C35 2.960(15) .
Na1 C40 2.94(2) .
Na1 C7 3.060(12) .
Na1 C2 3.295(12) .
Na2 O2 2.316(7) .
Na2 O3 2.328(8) .
Na2 O2 2.402(8) 3_656
Na2 C14 2.840(13) 3_656
Na2 C13 2.872(12) 3_656
Na2 C15 2.915(14) 3_656
Na2 C11 2.981(11) 3_656
Na2 C12 2.971(10) 3_656
Na2 C16 3.010(12) 3_656
Na2 C37 3.152(16) .
Na2 C36 3.123(13) 3_656
Na2 Na2 3.112(8) 3_656
C1 C2 1.316(13) .
C2 C3 1.483(14) .
C3 C8 1.404(14) .
C3 C4 1.394(14) .
C4 C5 1.386(16) .
C5 C6 1.371(17) .
C6 C7 1.390(15) .
C7 C8 1.400(14) .
C7 C9 1.479(15) .
C9 C10 1.355(15) .
C11 C12 1.410(15) .
C11 C16 1.437(15) .
C11 Na2 2.981(11) 3_656
C12 C13 1.403(15) .
C12 C17 1.512(15) .
C12 Na2 2.971(10) 3_656
C13 C14 1.381(18) .
C13 Na2 2.872(12) 3_656
C14 C15 1.38(2) .
C14 Na2 2.840(13) 3_656
C15 C16 1.387(17) .
C15 Na2 2.915(14) 3_656
C16 C20 1.526(16) .
C16 Na2 3.010(12) 3_656
C17 C18 1.508(16) .
C17 C19 1.553(16) .
C20 C22 1.468(17) .
C20 C21 1.478(18) .
C23 C24 1.418(17) .
C23 C28 1.407(17) .
C24 C25 1.411(18) .
C24 C29 1.481(18) .
C25 C26 1.35(2) .
C26 C27 1.37(2) .
C27 C28 1.379(18) .
C28 C32 1.496(19) .
C29 C30 1.503(17) .
C29 C31 1.547(17) .
C32 C34 1.521(19) .
C32 C33 1.53(2) .
O1 C35 1.385(13) .
O2 C36 1.400(13) .
O2 Na2 2.402(8) 3_656
C36 Na2 3.123(13) 3_656
O3 C37 1.408(14) .
C38 O4 1.28(3) .
O4 C39 1.42(3) .
C39 C40 1.37(3) .
C40 O5 1.12(2) .
O5 C41 1.38(3) .
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 N1 C2 65.8(7) . .
O3 U1 N1 C2 155.8(7) . .
O2 U1 N1 C2 -133.8(7) . .
N2 U1 N1 C2 -31.8(9) . .
C8 U1 N1 C2 -19.4(7) . .
Na1 U1 N1 C2 30.0(7) . .
Na2 U1 N1 C2 -161.8(7) . .
Na2 U1 N1 C2 -158.2(8) 3_656 .
O1 U1 N1 C11 -114.0(8) . .
O3 U1 N1 C11 -24.0(9) . .
O2 U1 N1 C11 46.4(8) . .
N2 U1 N1 C11 148.4(7) . .
C8 U1 N1 C11 160.8(8) . .
Na1 U1 N1 C11 -149.9(8) . .
Na2 U1 N1 C11 18.4(8) . .
Na2 U1 N1 C11 22.0(7) 3_656 .
O1 U1 N2 C9 -73.1(8) . .
O3 U1 N2 C9 -164.6(8) . .
O2 U1 N2 C9 115.9(8) . .
N1 U1 N2 C9 22.0(9) . .
C8 U1 N2 C9 9.8(8) . .
Na1 U1 N2 C9 -37.2(8) . .
Na2 U1 N2 C9 155.7(8) . .
Na2 U1 N2 C9 114.3(8) 3_656 .
O1 U1 N2 C23 103.9(9) . .
O3 U1 N2 C23 12.4(9) . .
O2 U1 N2 C23 -67.0(9) . .
N1 U1 N2 C23 -160.9(8) . .
C8 U1 N2 C23 -173.2(9) . .
Na1 U1 N2 C23 139.8(9) . .
Na2 U1 N2 C23 -27.2(9) . .
Na2 U1 N2 C23 -68.6(9) 3_656 .
O1 U1 Na1 O4 -74.6(12) . .
O3 U1 Na1 O4 -82.4(13) . .
O2 U1 Na1 O4 75.3(13) . .
N2 U1 Na1 O4 173.7(12) . .
N1 U1 Na1 O4 36.7(12) . .
C8 U1 Na1 O4 107.4(13) . .
Na2 U1 Na1 O4 -85.6(14) . .
Na2 U1 Na1 O4 25.4(12) 3_656 .
O3 U1 Na1 O1 -7.8(5) . .
O2 U1 Na1 O1 149.9(5) . .
N2 U1 Na1 O1 -111.7(4) . .
N1 U1 Na1 O1 111.3(4) . .
C8 U1 Na1 O1 -178.0(5) . .
Na2 U1 Na1 O1 -11.0(9) . .
Na2 U1 Na1 O1 100.0(4) 3_656 .
O1 U1 Na1 O5 86.8(9) . .
O3 U1 Na1 O5 79.0(9) . .
O2 U1 Na1 O5 -123.3(9) . .
N2 U1 Na1 O5 -24.9(8) . .
N1 U1 Na1 O5 -161.9(9) . .
C8 U1 Na1 O5 -91.2(9) . .
Na2 U1 Na1 O5 75.9(11) . .
Na2 U1 Na1 O5 -173.1(8) 3_656 .
O1 U1 Na1 C8 178.0(5) . .
O3 U1 Na1 C8 170.2(4) . .
O2 U1 Na1 C8 -32.1(6) . .
N2 U1 Na1 C8 66.3(4) . .
N1 U1 Na1 C8 -70.7(4) . .
Na2 U1 Na1 C8 167.0(6) . .
Na2 U1 Na1 C8 -82.0(4) 3_656 .
O1 U1 Na1 C3 -153.6(5) . .
O3 U1 Na1 C3 -161.4(4) . .
O2 U1 Na1 C3 -3.7(6) . .
N2 U1 Na1 C3 94.7(3) . .
N1 U1 Na1 C3 -42.3(3) . .
C8 U1 Na1 C3 28.4(4) . .
Na2 U1 Na1 C3 -164.6(6) . .
Na2 U1 Na1 C3 -53.6(3) 3_656 .
O1 U1 Na1 C35 -1.0(5) . .
O3 U1 Na1 C35 -8.8(5) . .
O2 U1 Na1 C35 148.9(5) . .
N2 U1 Na1 C35 -112.7(4) . .
N1 U1 Na1 C35 110.3(4) . .
C8 U1 Na1 C35 -179.0(5) . .
Na2 U1 Na1 C35 -11.9(8) . .
Na2 U1 Na1 C35 99.0(4) 3_656 .
O1 U1 Na1 C40 93(3) . .
O3 U1 Na1 C40 85(3) . .
O2 U1 Na1 C40 -117(3) . .
N2 U1 Na1 C40 -19(3) . .
N1 U1 Na1 C40 -156(3) . .
C8 U1 Na1 C40 -85(3) . .
Na2 U1 Na1 C40 82(3) . .
Na2 U1 Na1 C40 -167(2) 3_656 .
O1 U1 Na1 C7 151.5(5) . .
O3 U1 Na1 C7 143.7(3) . .
O2 U1 Na1 C7 -58.6(5) . .
N2 U1 Na1 C7 39.8(3) . .
N1 U1 Na1 C7 -97.2(3) . .
C8 U1 Na1 C7 -26.5(4) . .
Na2 U1 Na1 C7 140.5(6) . .
Na2 U1 Na1 C7 -108.5(3) 3_656 .
O1 U1 Na1 C2 -123.4(4) . .
O3 U1 Na1 C2 -131.2(3) . .
O2 U1 Na1 C2 26.5(5) . .
N2 U1 Na1 C2 124.9(3) . .
N1 U1 Na1 C2 -12.1(3) . .
C8 U1 Na1 C2 58.6(4) . .
Na2 U1 Na1 C2 -134.3(7) . .
Na2 U1 Na1 C2 -23.4(3) 3_656 .
C11 N1 C2 C1 28.8(15) . .
U1 N1 C2 C1 -151.0(9) . .
C11 N1 C2 C3 -152.0(9) . .
U1 N1 C2 C3 28.2(11) . .
C11 N1 C2 Na1 148.6(8) . .
U1 N1 C2 Na1 -31.2(7) . .
O4 Na1 C2 C1 -4.9(11) . .
O1 Na1 C2 C1 121.5(9) . .
O5 Na1 C2 C1 -64.8(13) . .
C8 Na1 C2 C1 -154.4(10) . .
C3 Na1 C2 C1 -117.9(11) . .
C35 Na1 C2 C1 101.3(9) . .
C40 Na1 C2 C1 -42.3(14) . .
C7 Na1 C2 C1 -141.5(9) . .
U1 Na1 C2 C1 151.6(9) . .
O4 Na1 C2 N1 -135.8(9) . .
O1 Na1 C2 N1 -9.5(6) . .
O5 Na1 C2 N1 164.2(10) . .
C8 Na1 C2 N1 74.6(6) . .
C3 Na1 C2 N1 111.2(9) . .
C35 Na1 C2 N1 -29.6(7) . .
C40 Na1 C2 N1 -173.2(11) . .
C7 Na1 C2 N1 87.6(6) . .
U1 Na1 C2 N1 20.7(5) . .
O4 Na1 C2 C3 113.0(9) . .
O1 Na1 C2 C3 -120.7(6) . .
O5 Na1 C2 C3 53.0(11) . .
C8 Na1 C2 C3 -36.6(6) . .
C35 Na1 C2 C3 -140.8(6) . .
C40 Na1 C2 C3 75.6(12) . .
C7 Na1 C2 C3 -23.6(6) . .
U1 Na1 C2 C3 -90.5(6) . .
C1 C2 C3 C8 159.0(11) . .
N1 C2 C3 C8 -20.2(13) . .
Na1 C2 C3 C8 63.9(8) . .
C1 C2 C3 C4 -20.1(17) . .
N1 C2 C3 C4 160.7(10) . .
Na1 C2 C3 C4 -115.3(11) . .
C1 C2 C3 Na1 95.2(11) . .
N1 C2 C3 Na1 -84.1(8) . .
O4 Na1 C3 C8 170.4(9) . .
O1 Na1 C3 C8 -57.9(6) . .
O5 Na1 C3 C8 94.8(9) . .
C35 Na1 C3 C8 -71.0(8) . .
C40 Na1 C3 C8 119.1(10) . .
C7 Na1 C3 C8 32.2(6) . .
C2 Na1 C3 C8 -117.1(9) . .
U1 Na1 C3 C8 -42.4(5) . .
O4 Na1 C3 C4 55.6(10) . .
O1 Na1 C3 C4 -172.6(7) . .
O5 Na1 C3 C4 -19.9(11) . .
C8 Na1 C3 C4 -114.7(10) . .
C35 Na1 C3 C4 174.3(7) . .
C40 Na1 C3 C4 4.4(12) . .
C7 Na1 C3 C4 -82.5(8) . .
C2 Na1 C3 C4 128.2(10) . .
U1 Na1 C3 C4 -157.1(8) . .
O4 Na1 C3 C2 -72.6(9) . .
O1 Na1 C3 C2 59.2(6) . .
O5 Na1 C3 C2 -148.1(8) . .
C8 Na1 C3 C2 117.1(9) . .
C35 Na1 C3 C2 46.1(7) . .
C40 Na1 C3 C2 -123.8(9) . .
C7 Na1 C3 C2 149.3(7) . .
U1 Na1 C3 C2 74.7(5) . .
C8 C3 C4 C5 -0.1(17) . .
C2 C3 C4 C5 179.0(11) . .
Na1 C3 C4 C5 70.9(12) . .
C3 C4 C5 C6 -1.0(19) . .
C4 C5 C6 C7 -1.2(19) . .
C5 C6 C7 C8 4.6(18) . .
C5 C6 C7 C9 -178.8(11) . .
C5 C6 C7 Na1 -57.6(13) . .
O4 Na1 C7 C8 -103.3(10) . .
O1 Na1 C7 C8 59.7(7) . .
O5 Na1 C7 C8 -170.7(8) . .
C3 Na1 C7 C8 -35.2(6) . .
C35 Na1 C7 C8 71.3(8) . .
C40 Na1 C7 C8 -152.1(9) . .
C2 Na1 C7 C8 -21.2(6) . .
U1 Na1 C7 C8 43.1(6) . .
O4 Na1 C7 C6 10.7(12) . .
O1 Na1 C7 C6 173.8(8) . .
O5 Na1 C7 C6 -56.6(10) . .
C8 Na1 C7 C6 114.1(11) . .
C3 Na1 C7 C6 78.9(8) . .
C35 Na1 C7 C6 -174.6(8) . .
C40 Na1 C7 C6 -38.0(11) . .
C2 Na1 C7 C6 92.9(8) . .
U1 Na1 C7 C6 157.2(8) . .
O4 Na1 C7 C9 144.3(9) . .
O1 Na1 C7 C9 -52.7(7) . .
O5 Na1 C7 C9 76.9(8) . .
C8 Na1 C7 C9 -112.4(9) . .
C3 Na1 C7 C9 -147.5(8) . .
C35 Na1 C7 C9 -41.0(8) . .
C40 Na1 C7 C9 95.5(9) . .
C2 Na1 C7 C9 -133.6(7) . .
U1 Na1 C7 C9 -69.2(6) . .
C6 C7 C8 C3 -5.7(16) . .
C9 C7 C8 C3 177.4(9) . .
Na1 C7 C8 C3 88.2(9) . .
C6 C7 C8 U1 174.0(8) . .
C9 C7 C8 U1 -3.0(12) . .
Na1 C7 C8 U1 -92.2(6) . .
C6 C7 C8 Na1 -93.9(10) . .
C9 C7 C8 Na1 89.2(9) . .
C4 C3 C8 C7 3.4(15) . .
C2 C3 C8 C7 -175.8(9) . .
Na1 C3 C8 C7 -94.2(9) . .
C4 C3 C8 U1 -176.2(8) . .
C2 C3 C8 U1 4.6(12) . .
Na1 C3 C8 U1 86.2(6) . .
C4 C3 C8 Na1 97.6(10) . .
C2 C3 C8 Na1 -81.6(9) . .
O1 U1 C8 C7 94.9(8) . .
O3 U1 C8 C7 35(2) . .
O2 U1 C8 C7 -98.5(8) . .
N2 U1 C8 C7 -3.1(7) . .
N1 U1 C8 C7 -172.8(9) . .
Na1 U1 C8 C7 96.1(9) . .
Na2 U1 C8 C7 -78.8(9) . .
Na2 U1 C8 C7 -131.0(7) 3_656 .
O1 U1 C8 C3 -85.5(8) . .
O3 U1 C8 C3 -145.6(17) . .
O2 U1 C8 C3 81.1(8) . .
N2 U1 C8 C3 176.5(9) . .
N1 U1 C8 C3 6.8(7) . .
Na1 U1 C8 C3 -84.3(8) . .
Na2 U1 C8 C3 100.8(8) . .
Na2 U1 C8 C3 48.7(8) 3_656 .
O1 U1 C8 Na1 -1.2(3) . .
O3 U1 C8 Na1 -61(2) . .
O2 U1 C8 Na1 165.4(3) . .
N2 U1 C8 Na1 -99.2(4) . .
N1 U1 C8 Na1 91.1(4) . .
Na2 U1 C8 Na1 -174.9(3) . .
Na2 U1 C8 Na1 132.9(3) 3_656 .
O4 Na1 C8 C7 105.8(11) . .
O1 Na1 C8 C7 -119.3(7) . .
O5 Na1 C8 C7 11.3(10) . .
C3 Na1 C8 C7 119.2(9) . .
C35 Na1 C8 C7 -119.5(7) . .
C40 Na1 C8 C7 36.5(12) . .
C2 Na1 C8 C7 152.1(8) . .
U1 Na1 C8 C7 -120.5(7) . .
O4 Na1 C8 C3 -13.3(12) . .
O1 Na1 C8 C3 121.5(7) . .
O5 Na1 C8 C3 -107.9(9) . .
C35 Na1 C8 C3 121.3(7) . .
C40 Na1 C8 C3 -82.6(11) . .
C7 Na1 C8 C3 -119.2(9) . .
C2 Na1 C8 C3 32.9(5) . .
U1 Na1 C8 C3 120.3(7) . .
O4 Na1 C8 U1 -133.7(10) . .
O1 Na1 C8 U1 1.2(3) . .
O5 Na1 C8 U1 131.8(7) . .
C3 Na1 C8 U1 -120.3(7) . .
C35 Na1 C8 U1 1.0(5) . .
C40 Na1 C8 U1 157.0(9) . .
C7 Na1 C8 U1 120.5(7) . .
C2 Na1 C8 U1 -87.4(4) . .
C23 N2 C9 C10 -17.4(17) . .
U1 N2 C9 C10 159.8(9) . .
C23 N2 C9 C7 168.0(10) . .
U1 N2 C9 C7 -14.8(12) . .
C8 C7 C9 C10 -164.0(11) . .
C6 C7 C9 C10 19.2(18) . .
Na1 C7 C9 C10 -104.5(10) . .
C8 C7 C9 N2 11.0(14) . .
C6 C7 C9 N2 -165.8(10) . .
Na1 C7 C9 N2 70.5(9) . .
C2 N1 C11 C12 62.8(12) . .
U1 N1 C11 C12 -117.4(9) . .
C2 N1 C11 C16 -122.3(10) . .
U1 N1 C11 C16 57.5(11) . .
C2 N1 C11 Na2 149.9(7) . 3_656
U1 N1 C11 Na2 -30.3(9) . 3_656
N1 C11 C12 C13 169.4(9) . .
C16 C11 C12 C13 -5.5(15) . .
Na2 C11 C12 C13 60.6(9) 3_656 .
N1 C11 C12 C17 -10.1(15) . .
C16 C11 C12 C17 175.0(9) . .
Na2 C11 C12 C17 -118.8(10) 3_656 .
N1 C11 C12 Na2 108.8(9) . 3_656
C16 C11 C12 Na2 -66.2(9) . 3_656
C11 C12 C13 C14 2.0(17) . .
C17 C12 C13 C14 -178.5(11) . .
Na2 C12 C13 C14 64.9(11) 3_656 .
C11 C12 C13 Na2 -63.0(9) . 3_656
C17 C12 C13 Na2 116.6(8) . 3_656
C12 C13 C14 C15 2.5(19) . .
Na2 C13 C14 C15 70.1(12) 3_656 .
C12 C13 C14 Na2 -67.6(11) . 3_656
C13 C14 C15 C16 -3(2) . .
Na2 C14 C15 C16 65.6(12) 3_656 .
C13 C14 C15 Na2 -69.1(11) . 3_656
C14 C15 C16 C11 0.0(18) . .
Na2 C15 C16 C11 62.1(9) 3_656 .
C14 C15 C16 C20 173.9(12) . .
Na2 C15 C16 C20 -124.0(9) 3_656 .
C14 C15 C16 Na2 -62.1(12) . 3_656
C12 C11 C16 C15 4.6(15) . .
N1 C11 C16 C15 -170.4(10) . .
Na2 C11 C16 C15 -60.8(10) 3_656 .
C12 C11 C16 C20 -169.2(9) . .
N1 C11 C16 C20 15.7(15) . .
Na2 C11 C16 C20 125.3(10) 3_656 .
C12 C11 C16 Na2 65.4(8) . 3_656
N1 C11 C16 Na2 -109.6(8) . 3_656
C11 C12 C17 C18 129.6(12) . .
C13 C12 C17 C18 -49.9(14) . .
Na2 C12 C17 C18 34.7(13) 3_656 .
C11 C12 C17 C19 -108.4(12) . .
C13 C12 C17 C19 72.1(14) . .
Na2 C12 C17 C19 156.6(8) 3_656 .
C15 C16 C20 C22 31.9(17) . .
C11 C16 C20 C22 -154.4(13) . .
Na2 C16 C20 C22 -58.7(15) 3_656 .
C15 C16 C20 C21 -94.3(16) . .
C11 C16 C20 C21 79.4(16) . .
Na2 C16 C20 C21 175.1(12) 3_656 .
C9 N2 C23 C24 -65.7(13) . .
U1 N2 C23 C24 117.0(9) . .
C9 N2 C23 C28 111.0(12) . .
U1 N2 C23 C28 -66.3(13) . .
N2 C23 C24 C25 -179.8(10) . .
C28 C23 C24 C25 3.5(16) . .
N2 C23 C24 C29 -1.3(17) . .
C28 C23 C24 C29 -178.0(11) . .
C23 C24 C25 C26 1(2) . .
C29 C24 C25 C26 -177.5(13) . .
C24 C25 C26 C27 -3(2) . .
C25 C26 C27 C28 0(2) . .
C26 C27 C28 C23 5(2) . .
C26 C27 C28 C32 -174.4(14) . .
C24 C23 C28 C27 -6.4(18) . .
N2 C23 C28 C27 177.0(11) . .
C24 C23 C28 C32 172.7(11) . .
N2 C23 C28 C32 -3.9(18) . .
C23 C24 C29 C30 -119.7(13) . .
C25 C24 C29 C30 58.7(15) . .
C23 C24 C29 C31 115.4(13) . .
C25 C24 C29 C31 -66.1(15) . .
C27 C28 C32 C34 -17(2) . .
C23 C28 C32 C34 163.7(14) . .
C27 C28 C32 C33 109.7(14) . .
C23 C28 C32 C33 -69.5(16) . .
O3 U1 O1 C35 -9.9(16) . .
O2 U1 O1 C35 37(2) . .
N2 U1 O1 C35 -116.9(16) . .
N1 U1 O1 C35 112.5(16) . .
C8 U1 O1 C35 177.6(16) . .
Na1 U1 O1 C35 176.2(18) . .
Na2 U1 O1 C35 -6.9(17) . .
Na2 U1 O1 C35 55.8(17) 3_656 .
O3 U1 O1 Na1 173.9(4) . .
O2 U1 O1 Na1 -139.5(6) . .
N2 U1 O1 Na1 66.9(4) . .
N1 U1 O1 Na1 -63.7(4) . .
C8 U1 O1 Na1 1.4(4) . .
Na2 U1 O1 Na1 176.9(3) . .
Na2 U1 O1 Na1 -120.3(3) 3_656 .
O4 Na1 O1 C35 -37.5(11) . .
O5 Na1 O1 C35 52.5(10) . .
C8 Na1 O1 C35 -179.5(8) . .
C3 Na1 O1 C35 -154.5(8) . .
C40 Na1 O1 C35 29.5(14) . .
C7 Na1 O1 C35 157.1(8) . .
C2 Na1 O1 C35 -131.6(8) . .
U1 Na1 O1 C35 -178.1(9) . .
O4 Na1 O1 U1 140.6(6) . .
O5 Na1 O1 U1 -129.4(6) . .
C8 Na1 O1 U1 -1.4(4) . .
C3 Na1 O1 U1 23.6(4) . .
C35 Na1 O1 U1 178.1(9) . .
C40 Na1 O1 U1 -152.4(11) . .
C7 Na1 O1 U1 -24.9(4) . .
C2 Na1 O1 U1 46.5(3) . .
U1 O1 C35 Na1 -176.2(18) . .
O4 Na1 C35 O1 149.8(9) . .
O5 Na1 C35 O1 -138.5(8) . .
C8 Na1 C35 O1 0.5(8) . .
C3 Na1 C35 O1 29.8(9) . .
C40 Na1 C35 O1 -159.8(10) . .
C7 Na1 C35 O1 -26.4(9) . .
C2 Na1 C35 O1 49.0(8) . .
U1 Na1 C35 O1 1.3(6) . .
O1 U1 O2 C36 155.5(8) . .
O3 U1 O2 C36 -156.2(7) . .
N2 U1 O2 C36 -51.5(7) . .
N1 U1 O2 C36 78.6(7) . .
C8 U1 O2 C36 17.3(7) . .
Na1 U1 O2 C36 41.6(9) . .
Na2 U1 O2 C36 -145.1(8) . .
Na2 U1 O2 C36 126.2(8) 3_656 .
O1 U1 O2 Na2 -59.4(8) . .
O3 U1 O2 Na2 -11.1(3) . .
N2 U1 O2 Na2 93.6(3) . .
N1 U1 O2 Na2 -136.2(3) . .
C8 U1 O2 Na2 162.4(3) . .
Na1 U1 O2 Na2 -173.3(3) . .
Na2 U1 O2 Na2 -88.7(4) 3_656 .
O1 U1 O2 Na2 29.3(9) . 3_656
O3 U1 O2 Na2 77.6(4) . 3_656
N2 U1 O2 Na2 -177.7(3) . 3_656
N1 U1 O2 Na2 -47.5(3) . 3_656
C8 U1 O2 Na2 -108.9(4) . 3_656
Na1 U1 O2 Na2 -84.6(5) . 3_656
Na2 U1 O2 Na2 88.7(4) . 3_656
O3 Na2 O2 C36 144.2(9) . .
O2 Na2 O2 C36 -106.9(9) 3_656 .
C14 Na2 O2 C36 40.5(10) 3_656 .
C13 Na2 O2 C36 49.5(11) 3_656 .
C15 Na2 O2 C36 13.9(10) 3_656 .
C11 Na2 O2 C36 -27.1(11) 3_656 .
C12 Na2 O2 C36 4.0(14) 3_656 .
C16 Na2 O2 C36 -12.8(10) 3_656 .
C37 Na2 O2 C36 148.3(10) . .
C36 Na2 O2 C36 -127.2(8) 3_656 .
Na2 Na2 O2 C36 -106.9(9) 3_656 .
O3 Na2 O2 U1 10.7(3) . .
O2 Na2 O2 U1 119.5(3) 3_656 .
C14 Na2 O2 U1 -93.1(4) 3_656 .
C13 Na2 O2 U1 -84.1(6) 3_656 .
C15 Na2 O2 U1 -119.6(4) 3_656 .
C11 Na2 O2 U1 -160.7(4) 3_656 .
C12 Na2 O2 U1 -129.5(8) 3_656 .
C16 Na2 O2 U1 -146.4(3) 3_656 .
C37 Na2 O2 U1 14.8(4) . .
C36 Na2 O2 U1 99.3(4) 3_656 .
Na2 Na2 O2 U1 119.5(3) 3_656 .
O3 Na2 O2 Na2 -108.9(3) . 3_656
O2 Na2 O2 Na2 0.0 3_656 3_656
C14 Na2 O2 Na2 147.4(5) 3_656 3_656
C13 Na2 O2 Na2 156.4(6) 3_656 3_656
C15 Na2 O2 Na2 120.8(4) 3_656 3_656
C11 Na2 O2 Na2 79.8(4) 3_656 3_656
C12 Na2 O2 Na2 111.0(8) 3_656 3_656
C16 Na2 O2 Na2 94.1(3) 3_656 3_656
C37 Na2 O2 Na2 -104.7(4) . 3_656
C36 Na2 O2 Na2 -20.3(3) 3_656 3_656
U1 O2 C36 Na2 -133.1(6) . 3_656
Na2 O2 C36 Na2 95.9(8) . 3_656
O1 U1 O3 C37 -5.6(17) . .
O2 U1 O3 C37 -170.7(17) . .
N2 U1 O3 C37 90.1(17) . .
N1 U1 O3 C37 -96.0(17) . .
C8 U1 O3 C37 54(3) . .
Na1 U1 O3 C37 -0.8(17) . .
Na2 U1 O3 C37 178.1(18) . .
Na2 U1 O3 C37 -139.3(17) 3_656 .
O1 U1 O3 Na2 176.3(3) . .
O2 U1 O3 Na2 11.2(3) . .
N2 U1 O3 Na2 -88.0(3) . .
N1 U1 O3 Na2 85.9(4) . .
C8 U1 O3 Na2 -124.0(18) . .
Na1 U1 O3 Na2 -178.9(2) . .
Na2 U1 O3 Na2 42.6(3) 3_656 .
O2 Na2 O3 C37 170.0(11) . .
O2 Na2 O3 C37 77.9(11) 3_656 .
C14 Na2 O3 C37 -79.8(11) 3_656 .
C13 Na2 O3 C37 -50.7(11) 3_656 .
C15 Na2 O3 C37 -98.1(11) 3_656 .
C11 Na2 O3 C37 -22.0(13) 3_656 .
C12 Na2 O3 C37 -26.5(11) 3_656 .
C16 Na2 O3 C37 -85.2(13) 3_656 .
C36 Na2 O3 C37 56.9(11) 3_656 .
Na2 Na2 O3 C37 123.6(10) 3_656 .
O2 Na2 O3 U1 -11.2(3) . .
O2 Na2 O3 U1 -103.4(3) 3_656 .
C14 Na2 O3 U1 99.0(5) 3_656 .
C13 Na2 O3 U1 128.1(4) 3_656 .
C15 Na2 O3 U1 80.6(6) 3_656 .
C11 Na2 O3 U1 156.8(5) 3_656 .
C12 Na2 O3 U1 152.2(3) 3_656 .
C16 Na2 O3 U1 93.5(8) 3_656 .
C37 Na2 O3 U1 178.7(12) . .
C36 Na2 O3 U1 -124.4(4) 3_656 .
Na2 Na2 O3 U1 -57.7(3) 3_656 .
U1 O3 C37 Na2 -178.0(19) . .
O2 Na2 C37 O3 -9.6(10) . .
O2 Na2 C37 O3 -109.3(10) 3_656 .
C14 Na2 C37 O3 107.0(10) 3_656 .
C13 Na2 C37 O3 131.8(10) 3_656 .
C15 Na2 C37 O3 103.6(11) 3_656 .
C11 Na2 C37 O3 166.4(8) 3_656 .
C12 Na2 C37 O3 157.5(10) 3_656 .
C16 Na2 C37 O3 137.5(9) 3_656 .
C36 Na2 C37 O3 -122.6(11) 3_656 .
Na2 Na2 C37 O3 -60.1(10) 3_656 .
O1 Na1 O4 C38 -59(4) . .
O5 Na1 O4 C38 179(4) . .
C8 Na1 O4 C38 60(4) . .
C3 Na1 O4 C38 53(4) . .
C35 Na1 O4 C38 -76(4) . .
C40 Na1 O4 C38 171(4) . .
C7 Na1 O4 C38 99(4) . .
C2 Na1 O4 C38 27(4) . .
U1 Na1 O4 C38 -13(5) . .
O1 Na1 O4 C39 130(2) . .
O5 Na1 O4 C39 7.8(19) . .
C8 Na1 O4 C39 -111.0(19) . .
C3 Na1 O4 C39 -118(2) . .
C35 Na1 O4 C39 113(2) . .
C40 Na1 O4 C39 0(2) . .
C7 Na1 O4 C39 -71(2) . .
C2 Na1 O4 C39 -143(2) . .
U1 Na1 O4 C39 175.7(15) . .
C38 O4 C39 C40 -174(3) . .
Na1 O4 C39 C40 -1(3) . .
O4 C39 C40 O5 -18(6) . .
O4 C39 C40 Na1 1(2) . .
O4 Na1 C40 O5 161(3) . .
O1 Na1 C40 O5 60(3) . .
C8 Na1 C40 O5 -80(3) . .
C3 Na1 C40 O5 -115(2) . .
C35 Na1 C40 O5 75(3) . .
C7 Na1 C40 O5 -63(3) . .
C2 Na1 C40 O5 -146(2) . .
U1 Na1 C40 O5 -11(5) . .
O4 Na1 C40 C39 -0.4(18) . .
O1 Na1 C40 C39 -101(2) . .
O5 Na1 C40 C39 -161(4) . .
C8 Na1 C40 C39 119(2) . .
C3 Na1 C40 C39 84(2) . .
C35 Na1 C40 C39 -86(2) . .
C7 Na1 C40 C39 136(2) . .
C2 Na1 C40 C39 53(3) . .
U1 Na1 C40 C39 -171.9(16) . .
C39 C40 O5 C41 -163(4) . .
Na1 C40 O5 C41 172(3) . .
C39 C40 O5 Na1 26(5) . .
O4 Na1 O5 C40 -16(2) . .
O1 Na1 O5 C40 -136(2) . .
C8 Na1 O5 C40 116(2) . .
C3 Na1 O5 C40 79(2) . .
C35 Na1 O5 C40 -114(2) . .
C7 Na1 O5 C40 121(2) . .
C2 Na1 O5 C40 52(3) . .
U1 Na1 O5 C40 175(2) . .
O4 Na1 O5 C41 174(3) . .
O1 Na1 O5 C41 54(3) . .
C8 Na1 O5 C41 -54(3) . .
C3 Na1 O5 C41 -91(3) . .
C35 Na1 O5 C41 76(3) . .
C40 Na1 O5 C41 -170(4) . .
C7 Na1 O5 C41 -49(3) . .
C2 Na1 O5 C41 -118(3) . .
U1 Na1 O5 C41 5(3) . .
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1 PubChem 139115588
