 
data_pseudomeisserite
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'pseudomeisserite' 
_chemical_compound_source         'Blue Lizard mine, Utah'
_chemical_formula_sum
 'H13.304 K0.674 N1.326 Na4 O28 S5 U2' 
_chemical_formula_weight          1234.66

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 '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'
 'U'  'U'  -9.6767   9.6646
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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'
 'K'  'K'   0.2009   0.2494
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    13.1010(3)
_cell_length_b                    10.0948(2)
_cell_length_c                    19.4945(14)
_cell_angle_alpha                 90
_cell_angle_beta                  104.285(7)
_cell_angle_gamma                 90
_cell_volume                      2498.5(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2143
_cell_measurement_theta_min       3.395
_cell_measurement_theta_max       27.530
 
_exptl_crystal_description        'Prism'
_exptl_crystal_colour             'Yellow'
_exptl_crystal_density_diffrn     3.282          
_exptl_crystal_F_000              2270
_exptl_crystal_size_max           0.070
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     13.668
_shelx_estimated_absorpt_T_min    0.448
_shelx_estimated_absorpt_T_max    0.548
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    Higashi2001 
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.752
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'Rigaku RAPID II'
_diffrn_radiation_monochromator   graphite 
_diffrn_reflns_number             17556
_diffrn_reflns_av_unetI/netI      0.0371
_diffrn_reflns_av_R_equivalents   0.0461
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          3.097
_diffrn_reflns_theta_max          25.026
_diffrn_reflns_theta_full         25.026
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              4394
_reflns_number_gt                 3838
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0115P)²+8.0215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          4394
_refine_ls_number_parameters      420
_refine_ls_number_restraints      32
_refine_ls_R_factor_all           0.0323
_refine_ls_R_factor_gt            0.0252
_refine_ls_wR_factor_ref          0.0475
_refine_ls_wR_factor_gt           0.0455
_refine_ls_goodness_of_fit_ref    1.075
_refine_ls_restrained_S_all       1.072
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
U1 U 0.50946(2) 0.65871(2) 0.70504(2) 0.01159(6) Uani 1 1 d . . . . .
U2 U 0.20097(2) 0.39493(2) 0.46067(2) 0.01369(7) Uani 1 1 d . . . . .
S1 S 0.62563(11) 0.65210(13) 0.36472(7) 0.0123(3) Uani 1 1 d . . . . .
S2 S 0.34771(12) 0.68412(14) 0.52439(7) 0.0150(3) Uani 1 1 d . . . . .
S3 S 0.11756(13) 0.60632(15) 0.30045(8) 0.0199(3) Uani 1 1 d . . . . .
S4 S 0.94659(12) 0.65482(15) 0.08826(8) 0.0187(3) Uani 1 1 d . . . . .
S5 S 0.42770(12) 0.48767(13) 0.84582(7) 0.0125(3) Uani 1 1 d . . . . .
N1 N 0.0613(2) 0.7857(2) 0.45287(12) 0.0369(11) Uani 0.446(10) 1 d D . P . .
HN1A H 0.121(5) 0.771(12) 0.485(5) 0.055 Uiso 0.446(10) 1 d D U P . .
HN1B H 0.007(6) 0.771(11) 0.472(6) 0.055 Uiso 0.446(10) 1 d D U P . .
HN1C H 0.056(9) 0.726(9) 0.418(4) 0.055 Uiso 0.446(10) 1 d D U P . .
HN1D H 0.059(9) 0.866(5) 0.435(6) 0.055 Uiso 0.446(10) 1 d D U P . .
K1 K 0.0613(2) 0.7857(2) 0.45287(12) 0.0369(11) Uani 0.554(10) 1 d . . P . .
N2 N 0.1370(4) 0.3683(4) 0.1685(2) 0.037(2) Uani 0.880(11) 1 d D . P . .
HN2A H 0.111(5) 0.433(5) 0.193(3) 0.056 Uiso 0.880(11) 1 d D U P . .
HN2B H 0.189(4) 0.404(6) 0.153(3) 0.056 Uiso 0.880(11) 1 d D U P . .
HN2C H 0.087(4) 0.336(6) 0.136(3) 0.056 Uiso 0.880(11) 1 d D U P . .
HN2D H 0.163(5) 0.308(5) 0.203(3) 0.056 Uiso 0.880(11) 1 d D U P . .
K2 K 0.1370(4) 0.3683(4) 0.1685(2) 0.037(2) Uani 0.120(11) 1 d . . P . .
Na1 Na 0.55001(19) 0.6688(2) 0.99930(12) 0.0212(5) Uani 1 1 d . . . . .
Na2 Na 0.2169(2) 0.7155(2) 0.15605(13) 0.0262(6) Uani 1 1 d . . . . .
Na3 Na 0.1340(2) 0.9479(3) 0.28039(14) 0.0367(7) Uani 1 1 d . . . . .
Na4 Na 0.3572(2) 0.6849(3) 0.35164(14) 0.0299(6) Uani 1 1 d . . . . .
O1 O 0.5406(3) 0.6849(4) 0.3973(2) 0.0220(10) Uani 1 1 d . . . . .
O2 O 0.6299(3) 0.7455(4) 0.30741(19) 0.0147(9) Uani 1 1 d . . . . .
O3 O 0.6137(3) 0.5162(4) 0.3352(2) 0.0182(9) Uani 1 1 d . . . . .
O4 O 0.7295(3) 0.6588(4) 0.4168(2) 0.0205(10) Uani 1 1 d . . . . .
O5 O 0.2571(3) 0.7225(4) 0.5505(2) 0.0269(11) Uani 1 1 d . . . . .
O6 O 0.3620(3) 0.7699(4) 0.4669(2) 0.0198(10) Uani 1 1 d . . . . .
O7 O 0.3352(3) 0.5458(4) 0.4973(2) 0.0184(9) Uani 1 1 d . . . . .
O8 O 0.4472(3) 0.6895(4) 0.5815(2) 0.0229(10) Uani 1 1 d . . . . .
O9 O 0.0557(5) 0.7038(6) 0.3260(3) 0.071(2) Uani 1 1 d . . . . .
O10 O 0.1931(4) 0.6732(5) 0.2687(3) 0.0478(15) Uani 1 1 d . . . . .
O11 O 0.0512(3) 0.5159(4) 0.2499(2) 0.0270(11) Uani 1 1 d . . . . .
O12 O 0.1808(4) 0.5286(4) 0.3609(2) 0.0314(11) Uani 1 1 d . . . . .
O13 O 0.0566(3) 0.6338(4) 0.0923(2) 0.0257(10) Uani 1 1 d . . . . .
O14 O 0.8948(3) 0.5376(4) 0.1076(2) 0.0271(11) Uani 1 1 d . . . . .
O15 O 0.9293(3) 0.7717(4) 0.1315(2) 0.0220(10) Uani 1 1 d . . . . .
O16 O 0.8905(3) 0.6960(4) 0.0142(2) 0.0201(10) Uani 1 1 d . . . . .
O17 O 0.4794(3) 0.4959(4) 0.9202(2) 0.0185(9) Uani 1 1 d . . . . .
O18 O 0.3329(3) 0.5676(4) 0.8256(2) 0.0202(9) Uani 1 1 d . . . . .
O19 O 0.4008(3) 0.3458(4) 0.8275(2) 0.0148(9) Uani 1 1 d . . . . .
O20 O 0.5048(3) 0.5304(4) 0.8043(2) 0.0157(9) Uani 1 1 d . . . . .
O21 O 0.6130(3) 0.5567(4) 0.6930(2) 0.0192(9) Uani 1 1 d . . . . .
O22 O 0.4054(3) 0.7582(4) 0.7199(2) 0.0183(9) Uani 1 1 d . . . . .
O23 O 0.1037(3) 0.4923(4) 0.4857(2) 0.0271(11) Uani 1 1 d . . . . .
O24 O 0.2969(3) 0.2955(4) 0.4359(2) 0.0191(10) Uani 1 1 d . . . . .
OW1 O 0.1454(5) 0.9315(5) 0.1609(3) 0.0463(14) Uani 1 1 d D . . . .
H1A H 0.105(4) 0.969(7) 0.128(3) 0.056 Uiso 1 1 d D U . . .
H1B H 0.204(3) 0.960(8) 0.161(4) 0.056 Uiso 1 1 d D U . . .
OW2 O 0.1825(4) 0.1893(5) 0.2654(2) 0.0281(11) Uani 1 1 d D . . . .
H2A H 0.243(2) 0.193(7) 0.287(3) 0.034 Uiso 1 1 d D U . . .
H2B H 0.148(4) 0.219(6) 0.291(3) 0.034 Uiso 1 1 d D U . . .
OW3 O 0.2737(4) 0.4991(4) 0.1282(2) 0.0269(11) Uani 1 1 d D . . . .
H3A H 0.268(5) 0.494(6) 0.0859(14) 0.032 Uiso 1 1 d D U . . .
H3B H 0.331(3) 0.470(6) 0.148(3) 0.032 Uiso 1 1 d D U . . .
OW4 O 0.7012(4) 0.5243(4) 0.0028(2) 0.0245(10) Uani 1 1 d D . . . .
H4A H 0.750(4) 0.540(6) 0.035(2) 0.029 Uiso 1 1 d D U . . .
H4B H 0.676(4) 0.457(4) 0.012(3) 0.029 Uiso 1 1 d D U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 O21 1.764(4) . ?
U1 O22 1.774(4) . ?
U1 O20 2.342(4) . ?
U1 O8 2.365(4) . ?
U1 O3 2.390(4) 3_666 ?
U1 O19 2.392(4) 2_656 ?
U1 O2 2.419(4) 4_576 ?
U1 Na2 3.925(3) 4_576 ?
U1 Na4 4.154(2) 3_666 ?
U1 N2 4.688(5) 3_666 ?
U2 O24 1.766(4) . ?
U2 O23 1.770(4) . ?
U2 O7 2.302(4) . ?
U2 O12 2.328(4) . ?
U2 O4 2.399(4) 3_666 ?
U2 O16 2.450(4) 2_645 ?
U2 O15 2.485(4) 2_645 ?
U2 S4 3.1003(15) 2_645 ?
U2 Na1 3.900(2) 2_646 ?
U2 N1 4.335(2) . ?
U2 N1 4.564(2) 3_566 ?
S1 O1 1.451(4) . ?
S1 O2 1.474(4) . ?
S1 O3 1.481(4) . ?
S1 O4 1.485(4) . ?
S1 N2 3.981(5) 2_655 ?
S2 O5 1.454(4) . ?
S2 O6 1.465(4) . ?
S2 O7 1.487(4) . ?
S2 O8 1.492(4) . ?
S2 Na1 3.179(3) 4_575 ?
S2 N1 3.807(3) . ?
S3 O9 1.439(5) . ?
S3 O10 1.457(5) . ?
S3 O11 1.463(4) . ?
S3 O12 1.486(4) . ?
S3 Na4 3.152(3) . ?
S3 N2 3.575(5) . ?
S3 N1 3.705(3) . ?
S3 N2 4.414(5) 2 ?
S4 O13 1.440(4) 1_655 ?
S4 O14 1.459(4) . ?
S4 O15 1.499(4) . ?
S4 O16 1.508(4) . ?
S4 N1 3.398(3) 4_675 ?
S4 N1 3.808(3) 2_645 ?
S4 N2 3.887(5) 1_655 ?
S5 O17 1.444(4) . ?
S5 O18 1.451(4) . ?
S5 O19 1.497(4) . ?
S5 O20 1.505(4) . ?
S5 Na1 3.356(3) 3_667 ?
N1 HN1D 0.88(3) . ?
N1 HN1A 0.89(3) . ?
N1 HN1B 0.89(3) . ?
N1 HN1C 0.91(3) . ?
N1 O9 2.592(6) . ?
N1 O16 2.791(5) 4_476 ?
N1 O13 2.853(5) 4_576 ?
N1 O5 2.864(5) . ?
N1 O14 2.919(5) 2_655 ?
N1 O23 3.052(5) . ?
N1 N2 3.163(5) 2 ?
N2 HN2C 0.86(2) . ?
N2 HN2B 0.88(2) . ?
N2 HN2D 0.91(3) . ?
N2 HN2A 0.91(3) . ?
N2 OW3 2.502(6) . ?
N2 OW2 2.575(7) . ?
N2 O11 2.623(6) . ?
N2 O9 3.046(7) 2_545 ?
N2 O13 3.118(6) . ?
N2 O2 3.221(6) 2_645 ?
N2 O4 3.425(6) 2_645 ?
Na1 O17 2.361(4) . ?
Na1 O17 2.381(4) 3_667 ?
Na1 OW4 2.448(5) 1_556 ?
Na1 O24 2.450(5) 2_656 ?
Na1 O1 2.455(5) 4_576 ?
Na1 O6 2.466(5) 4_576 ?
Na1 O8 2.737(5) 4_576 ?
Na1 Na4 3.642(4) 4_576 ?
Na1 Na1 3.653(5) 3_667 ?
Na2 O13 2.313(5) . ?
Na2 O5 2.332(5) 4_575 ?
Na2 O10 2.332(5) . ?
Na2 OW1 2.384(6) . ?
Na2 OW3 2.413(5) . ?
Na2 O22 2.490(5) 4_575 ?
Na2 Na3 3.723(4) . ?
Na2 Na4 3.815(4) . ?
Na3 OW1 2.376(6) . ?
Na3 O11 2.449(5) 2 ?
Na3 O14 2.477(5) 2_655 ?
Na3 O18 2.542(5) 4_575 ?
Na3 OW2 2.554(6) 1_565 ?
Na3 O9 2.892(8) . ?
Na3 O10 2.903(6) . ?
Na3 Na4 3.940(4) . ?
Na4 O1 2.347(5) . ?
Na4 O10 2.352(6) . ?
Na4 O6 2.391(5) . ?
Na4 O18 2.554(5) 4_575 ?
Na4 O21 2.650(4) 3_666 ?
Na4 O12 2.840(5) . ?
Na4 O22 2.850(5) 4_575 ?
 
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
O21 U1 O22 177.97(17) . . ?
O21 U1 O20 87.97(16) . . ?
O22 U1 O20 90.00(16) . . ?
O21 U1 O8 91.41(17) . . ?
O22 U1 O8 90.37(16) . . ?
O20 U1 O8 147.30(14) . . ?
O21 U1 O3 90.23(16) . 3_666 ?
O22 U1 O3 89.31(16) . 3_666 ?
O20 U1 O3 73.10(13) . 3_666 ?
O8 U1 O3 74.21(13) . 3_666 ?
O21 U1 O19 88.95(15) . 2_656 ?
O22 U1 O19 92.53(15) . 2_656 ?
O20 U1 O19 140.43(13) . 2_656 ?
O8 U1 O19 72.20(13) . 2_656 ?
O3 U1 O19 146.37(13) 3_666 2_656 ?
O21 U1 O2 88.67(16) . 4_576 ?
O22 U1 O2 90.56(16) . 4_576 ?
O20 U1 O2 71.59(13) . 4_576 ?
O8 U1 O2 141.10(13) . 4_576 ?
O3 U1 O2 144.69(13) 3_666 4_576 ?
O19 U1 O2 68.90(13) 2_656 4_576 ?
O21 U1 Na2 153.25(14) . 4_576 ?
O22 U1 Na2 27.51(13) . 4_576 ?
O20 U1 Na2 99.03(10) . 4_576 ?
O8 U1 Na2 68.84(11) . 4_576 ?
O3 U1 Na2 67.62(10) 3_666 4_576 ?
O19 U1 Na2 101.20(10) 2_656 4_576 ?
O2 U1 Na2 118.06(10) 4_576 4_576 ?
O21 U1 Na4 24.43(13) . 3_666 ?
O22 U1 Na4 155.08(13) . 3_666 ?
O20 U1 Na4 81.75(10) . 3_666 ?
O8 U1 Na4 84.32(11) . 3_666 ?
O3 U1 Na4 65.81(10) 3_666 3_666 ?
O19 U1 Na4 108.81(10) 2_656 3_666 ?
O2 U1 Na4 108.76(10) 4_576 3_666 ?
Na2 U1 Na4 130.91(5) 4_576 3_666 ?
O21 U1 N2 48.99(14) . 3_666 ?
O22 U1 N2 130.26(14) . 3_666 ?
O20 U1 N2 75.94(11) . 3_666 ?
O8 U1 N2 126.23(12) . 3_666 ?
O3 U1 N2 128.99(11) 3_666 3_666 ?
O19 U1 N2 72.49(11) 2_656 3_666 ?
O2 U1 N2 39.71(11) 4_576 3_666 ?
Na2 U1 N2 157.76(7) 4_576 3_666 ?
Na4 U1 N2 70.46(7) 3_666 3_666 ?
O24 U2 O23 179.11(19) . . ?
O24 U2 O7 85.43(16) . . ?
O23 U2 O7 95.37(17) . . ?
O24 U2 O12 92.44(17) . . ?
O23 U2 O12 88.13(18) . . ?
O7 U2 O12 78.26(15) . . ?
O24 U2 O4 91.29(16) . 3_666 ?
O23 U2 O4 88.50(18) . 3_666 ?
O7 U2 O4 76.54(14) . 3_666 ?
O12 U2 O4 154.13(15) . 3_666 ?
O24 U2 O16 90.31(16) . 2_645 ?
O23 U2 O16 88.80(17) . 2_645 ?
O7 U2 O16 148.64(14) . 2_645 ?
O12 U2 O16 133.02(15) . 2_645 ?
O4 U2 O16 72.51(13) 3_666 2_645 ?
O24 U2 O15 85.77(16) . 2_645 ?
O23 U2 O15 93.69(18) . 2_645 ?
O7 U2 O15 153.04(13) . 2_645 ?
O12 U2 O15 76.71(14) . 2_645 ?
O4 U2 O15 129.11(13) 3_666 2_645 ?
O16 U2 O15 56.75(13) 2_645 2_645 ?
O24 U2 S4 84.47(13) . 2_645 ?
O23 U2 S4 94.72(14) . 2_645 ?
O7 U2 S4 169.44(10) . 2_645 ?
O12 U2 S4 105.22(12) . 2_645 ?
O4 U2 S4 100.61(10) 3_666 2_645 ?
O16 U2 S4 28.59(10) 2_645 2_645 ?
O15 U2 S4 28.51(9) 2_645 2_645 ?
O24 U2 Na1 26.55(14) . 2_646 ?
O23 U2 Na1 153.31(15) . 2_646 ?
O7 U2 Na1 77.77(10) . 2_646 ?
O12 U2 Na1 115.04(12) . 2_646 ?
O4 U2 Na1 64.85(11) 3_666 2_646 ?
O16 U2 Na1 84.64(11) 2_645 2_646 ?
O15 U2 Na1 104.07(10) 2_645 2_646 ?
S4 U2 Na1 91.79(4) 2_645 2_646 ?
O24 U2 N1 146.10(13) . . ?
O23 U2 N1 34.73(14) . . ?
O7 U2 N1 72.08(10) . . ?
O12 U2 N1 58.90(12) . . ?
O4 U2 N1 107.10(10) 3_666 . ?
O16 U2 N1 121.99(10) 2_645 . ?
O15 U2 N1 102.80(10) 2_645 . ?
S4 U2 N1 118.35(5) 2_645 . ?
Na1 U2 N1 149.85(5) 2_646 . ?
O24 U2 N1 121.70(13) . 3_566 ?
O23 U2 N1 57.42(14) . 3_566 ?
O7 U2 N1 137.41(10) . 3_566 ?
O12 U2 N1 126.84(12) . 3_566 ?
O4 U2 N1 71.18(10) 3_666 3_566 ?
O16 U2 N1 31.61(10) 2_645 3_566 ?
O15 U2 N1 67.77(10) 2_645 3_566 ?
S4 U2 N1 48.10(4) 2_645 3_566 ?
Na1 U2 N1 111.17(5) 2_646 3_566 ?
N1 U2 N1 91.53(4) . 3_566 ?
O1 S1 O2 111.3(2) . . ?
O1 S1 O3 111.3(2) . . ?
O2 S1 O3 108.5(2) . . ?
O1 S1 O4 111.3(2) . . ?
O2 S1 O4 106.8(2) . . ?
O3 S1 O4 107.4(2) . . ?
O1 S1 N2 131.39(19) . 2_655 ?
O2 S1 N2 49.36(17) . 2_655 ?
O3 S1 N2 117.14(18) . 2_655 ?
O4 S1 N2 57.67(17) . 2_655 ?
O5 S2 O6 112.3(3) . . ?
O5 S2 O7 110.2(3) . . ?
O6 S2 O7 107.9(2) . . ?
O5 S2 O8 111.6(3) . . ?
O6 S2 O8 107.2(2) . . ?
O7 S2 O8 107.4(2) . . ?
O5 S2 Na1 135.45(19) . 4_575 ?
O6 S2 Na1 48.49(18) . 4_575 ?
O7 S2 Na1 114.06(18) . 4_575 ?
O8 S2 Na1 59.31(17) . 4_575 ?
O5 S2 N1 40.61(19) . . ?
O6 S2 N1 82.02(18) . . ?
O7 S2 N1 96.33(18) . . ?
O8 S2 N1 149.80(18) . . ?
Na1 S2 N1 126.98(7) 4_575 . ?
O9 S3 O10 109.2(4) . . ?
O9 S3 O11 111.6(3) . . ?
O10 S3 O11 110.9(3) . . ?
O9 S3 O12 109.8(3) . . ?
O10 S3 O12 106.1(3) . . ?
O11 S3 O12 109.1(3) . . ?
O9 S3 Na4 108.7(3) . . ?
O10 S3 Na4 44.7(2) . . ?
O11 S3 Na4 138.6(2) . . ?
O12 S3 Na4 64.19(19) . . ?
O9 S3 N2 148.7(3) . . ?
O10 S3 N2 80.2(2) . . ?
O11 S3 N2 39.76(19) . . ?
O12 S3 N2 95.2(2) . . ?
Na4 S3 N2 98.91(10) . . ?
O9 S3 N1 31.6(2) . . ?
O10 S3 N1 113.9(2) . . ?
O11 S3 N1 130.01(19) . . ?
O12 S3 N1 78.7(2) . . ?
Na4 S3 N1 90.16(7) . . ?
N2 S3 N1 165.71(9) . . ?
O9 S3 N2 15.0(2) . 2 ?
O10 S3 N2 113.3(3) . 2 ?
O11 S3 N2 97.1(2) . 2 ?
O12 S3 N2 120.0(2) . 2 ?
Na4 S3 N2 122.21(9) . 2 ?
N2 S3 N2 133.78(6) . 2 ?
N1 S3 N2 44.81(7) . 2 ?
O13 S4 O14 112.9(3) 1_655 . ?
O13 S4 O15 111.9(3) 1_655 . ?
O14 S4 O15 110.4(2) . . ?
O13 S4 O16 109.7(3) 1_655 . ?
O14 S4 O16 108.9(2) . . ?
O15 S4 O16 102.5(2) . . ?
O13 S4 U2 132.22(19) 1_655 2_655 ?
O14 S4 U2 114.79(19) . 2_655 ?
O15 S4 U2 52.31(16) . 2_655 ?
O16 S4 U2 50.99(15) . 2_655 ?
O13 S4 N1 55.94(18) 1_655 4_675 ?
O14 S4 N1 131.84(19) . 4_675 ?
O15 S4 N1 117.04(18) . 4_675 ?
O16 S4 N1 53.96(17) . 4_675 ?
U2 S4 N1 89.12(6) 2_655 4_675 ?
O13 S4 N1 80.92(18) 1_655 2_645 ?
O14 S4 N1 43.15(18) . 2_645 ?
O15 S4 N1 152.69(18) . 2_645 ?
O16 S4 N1 94.97(16) . 2_645 ?
U2 S4 N1 135.87(6) 2_655 2_645 ?
N1 S4 N1 90.21(6) 4_675 2_645 ?
O13 S4 N2 48.23(18) 1_655 1_655 ?
O14 S4 N2 65.52(19) . 1_655 ?
O15 S4 N2 122.03(19) . 1_655 ?
O16 S4 N2 134.65(17) . 1_655 ?
U2 S4 N2 174.31(8) 2_655 1_655 ?
N1 S4 N2 94.65(9) 4_675 1_655 ?
N1 S4 N2 48.54(8) 2_645 1_655 ?
O17 S5 O18 113.5(2) . . ?
O17 S5 O19 108.6(2) . . ?
O18 S5 O19 109.4(2) . . ?
O17 S5 O20 108.3(2) . . ?
O18 S5 O20 109.7(2) . . ?
O19 S5 O20 107.2(2) . . ?
O17 S5 Na1 37.62(16) . 3_667 ?
O18 S5 Na1 112.60(17) . 3_667 ?
O19 S5 Na1 74.18(16) . 3_667 ?
O20 S5 Na1 134.26(18) . 3_667 ?
HN1D N1 HN1A 112(4) . . ?
HN1D N1 HN1B 111(4) . . ?
HN1A N1 HN1B 109(4) . . ?
HN1D N1 HN1C 109(4) . . ?
HN1A N1 HN1C 108(4) . . ?
HN1B N1 HN1C 107(4) . . ?
HN1D N1 O9 86(7) . . ?
HN1A N1 O9 116(8) . . ?
HN1B N1 O9 120(8) . . ?
HN1C N1 O9 24(7) . . ?
HN1D N1 O16 99(8) . 4_476 ?
HN1A N1 O16 111(8) . 4_476 ?
HN1B N1 O16 13(8) . 4_476 ?
HN1C N1 O16 117(8) . 4_476 ?
O9 N1 O16 126.35(19) . 4_476 ?
HN1D N1 O13 96(7) . 4_576 ?
HN1A N1 O13 66(8) . 4_576 ?
HN1B N1 O13 56(8) . 4_576 ?
HN1C N1 O13 154(7) . 4_576 ?
O9 N1 O13 176.5(2) . 4_576 ?
O16 N1 O13 50.57(12) 4_476 4_576 ?
HN1D N1 O5 114(8) . . ?
HN1A N1 O5 4(8) . . ?
HN1B N1 O5 111(8) . . ?
HN1C N1 O5 104(8) . . ?
O9 N1 O5 111.90(17) . . ?
O16 N1 O5 114.31(14) 4_476 . ?
O13 N1 O5 69.92(13) 4_576 . ?
HN1D N1 O14 14(8) . 2_655 ?
HN1A N1 O14 102(8) . 2_655 ?
HN1B N1 O14 125(8) . 2_655 ?
HN1C N1 O14 105(7) . 2_655 ?
O9 N1 O14 81.63(19) . 2_655 ?
O16 N1 O14 111.95(14) 4_476 2_655 ?
O13 N1 O14 100.92(14) 4_576 2_655 ?
O5 N1 O14 103.25(14) . 2_655 ?
HN1D N1 O23 165(7) . . ?
HN1A N1 O23 66(8) . . ?
HN1B N1 O23 83(8) . . ?
HN1C N1 O23 59(7) . . ?
O9 N1 O23 81.44(18) . . ?
O16 N1 O23 95.65(13) 4_476 . ?
O13 N1 O23 97.04(13) 4_576 . ?
O5 N1 O23 63.74(13) . . ?
O14 N1 O23 152.39(14) 2_655 . ?
HN1D N1 N2 61(8) . 2 ?
HN1A N1 N2 173(8) . 2 ?
HN1B N1 N2 76(8) . 2 ?
HN1C N1 N2 73(8) . 2 ?
O9 N1 N2 62.98(15) . 2 ?
O16 N1 N2 72.87(13) 4_476 2 ?
O13 N1 N2 115.50(14) 4_576 2 ?
O5 N1 N2 172.48(15) . 2 ?
O14 N1 N2 71.07(13) 2_655 2 ?
O23 N1 N2 119.08(14) . 2 ?
HN1D N1 S4 99(7) . 4_476 ?
HN1A N1 S4 88(8) . 4_476 ?
HN1B N1 S4 32(8) . 4_476 ?
HN1C N1 S4 138(8) . 4_476 ?
O9 N1 S4 152.12(18) . 4_476 ?
O16 N1 S4 25.91(9) 4_476 4_476 ?
O13 N1 S4 24.71(9) 4_576 4_476 ?
O5 N1 S4 91.07(10) . 4_476 ?
O14 N1 S4 109.19(11) 2_655 4_476 ?
O23 N1 S4 95.82(10) . 4_476 ?
N2 N1 S4 95.46(11) 2 4_476 ?
HN2C N2 HN2B 114(4) . . ?
HN2C N2 HN2D 112(4) . . ?
HN2B N2 HN2D 110(4) . . ?
HN2C N2 HN2A 110(4) . . ?
HN2B N2 HN2A 108(4) . . ?
HN2D N2 HN2A 103(3) . . ?
HN2C N2 OW3 116(4) . . ?
HN2B N2 OW3 8(4) . . ?
HN2D N2 OW3 114(4) . . ?
HN2A N2 OW3 100(4) . . ?
HN2C N2 OW2 106(4) . . ?
HN2B N2 OW2 118(4) . . ?
HN2D N2 OW2 9(4) . . ?
HN2A N2 OW2 100(4) . . ?
OW3 N2 OW2 123.1(2) . . ?
HN2C N2 O11 108(4) . . ?
HN2B N2 O11 117(4) . . ?
HN2D N2 O11 94(4) . . ?
HN2A N2 O11 11(4) . . ?
OW3 N2 O11 109.7(2) . . ?
OW2 N2 O11 90.6(2) . . ?
HN2C N2 O9 48(4) . 2_545 ?
HN2B N2 O9 161(4) . 2_545 ?
HN2D N2 O9 77(4) . 2_545 ?
HN2A N2 O9 87(4) . 2_545 ?
OW3 N2 O9 164.3(2) . 2_545 ?
OW2 N2 O9 68.61(18) . 2_545 ?
O11 N2 O9 78.8(2) . 2_545 ?
HN2C N2 O13 82(4) . . ?
HN2B N2 O13 72(4) . . ?
HN2D N2 O13 162(4) . . ?
HN2A N2 O13 61(4) . . ?
OW3 N2 O13 65.23(16) . . ?
OW2 N2 O13 160.4(2) . . ?
O11 N2 O13 69.82(16) . . ?
O9 N2 O13 107.5(2) 2_545 . ?
HN2C N2 N1 8(4) . 2_545 ?
HN2B N2 N1 114(4) . 2_545 ?
HN2D N2 N1 118(4) . 2_545 ?
HN2A N2 N1 103(4) . 2_545 ?
OW3 N2 N1 115.1(2) . 2_545 ?
OW2 N2 N1 111.24(19) . 2_545 ?
O11 N2 N1 101.92(18) . 2_545 ?
O9 N2 N1 49.30(14) 2_545 2_545 ?
O13 N2 N1 75.65(14) . 2_545 ?
HN2C N2 O2 119(4) . 2_645 ?
HN2B N2 O2 55(4) . 2_645 ?
HN2D N2 O2 57(4) . 2_645 ?
HN2A N2 O2 131(4) . 2_645 ?
OW3 N2 O2 61.48(16) . 2_645 ?
OW2 N2 O2 65.38(16) . 2_645 ?
O11 N2 O2 131.5(2) . 2_645 ?
O9 N2 O2 123.3(2) 2_545 2_645 ?
O13 N2 O2 126.65(18) . 2_645 ?
N1 N2 O2 125.58(16) 2_545 2_645 ?
HN2C N2 O4 78(4) . 2_645 ?
HN2B N2 O4 64(4) . 2_645 ?
HN2D N2 O4 78(4) . 2_645 ?
HN2A N2 O4 171(4) . 2_645 ?
OW3 N2 O4 71.49(16) . 2_645 ?
OW2 N2 O4 82.49(17) . 2_645 ?
O11 N2 O4 172.2(2) . 2_645 ?
O9 N2 O4 102.0(2) 2_545 2_645 ?
O13 N2 O4 116.91(17) . 2_645 ?
N1 N2 O4 84.14(13) 2_545 2_645 ?
O2 N2 O4 41.74(11) 2_645 2_645 ?
O17 Na1 O17 79.23(16) . 3_667 ?
O17 Na1 OW4 76.23(16) . 1_556 ?
O17 Na1 OW4 80.03(16) 3_667 1_556 ?
O17 Na1 O24 149.51(17) . 2_656 ?
O17 Na1 O24 105.64(16) 3_667 2_656 ?
OW4 Na1 O24 75.11(16) 1_556 2_656 ?
O17 Na1 O1 89.00(15) . 4_576 ?
O17 Na1 O1 165.79(18) 3_667 4_576 ?
OW4 Na1 O1 105.05(16) 1_556 4_576 ?
O24 Na1 O1 88.54(15) 2_656 4_576 ?
O17 Na1 O6 79.19(15) . 4_576 ?
O17 Na1 O6 91.77(16) 3_667 4_576 ?
OW4 Na1 O6 155.13(17) 1_556 4_576 ?
O24 Na1 O6 129.75(16) 2_656 4_576 ?
O1 Na1 O6 78.10(15) 4_576 4_576 ?
O17 Na1 O8 126.74(17) . 4_576 ?
O17 Na1 O8 78.25(14) 3_667 4_576 ?
OW4 Na1 O8 143.80(16) 1_556 4_576 ?
O24 Na1 O8 83.32(15) 2_656 4_576 ?
O1 Na1 O8 103.06(15) 4_576 4_576 ?
O6 Na1 O8 54.14(13) 4_576 4_576 ?
O17 Na1 S2 103.79(13) . 4_576 ?
O17 Na1 S2 87.05(12) 3_667 4_576 ?
OW4 Na1 S2 166.86(14) 1_556 4_576 ?
O24 Na1 S2 106.49(12) 2_656 4_576 ?
O1 Na1 S2 88.07(12) 4_576 4_576 ?
O6 Na1 S2 26.41(9) 4_576 4_576 ?
O8 Na1 S2 27.94(9) 4_576 4_576 ?
O17 Na1 S5 99.95(12) . 3_667 ?
O17 Na1 S5 21.72(10) 3_667 3_667 ?
OW4 Na1 S5 78.72(12) 1_556 3_667 ?
O24 Na1 S5 84.46(11) 2_656 3_667 ?
O1 Na1 S5 170.94(13) 4_576 3_667 ?
O6 Na1 S5 102.04(12) 4_576 3_667 ?
O8 Na1 S5 70.45(10) 4_576 3_667 ?
S2 Na1 S5 88.41(7) 4_576 3_667 ?
O17 Na1 Na4 72.54(12) . 4_576 ?
O17 Na1 Na4 127.64(14) 3_667 4_576 ?
OW4 Na1 Na4 131.50(14) 1_556 4_576 ?
O24 Na1 Na4 121.02(12) 2_656 4_576 ?
O1 Na1 Na4 39.59(11) 4_576 4_576 ?
O6 Na1 Na4 40.64(10) 4_576 4_576 ?
O8 Na1 Na4 84.55(11) 4_576 4_576 ?
S2 Na1 Na4 59.34(6) 4_576 4_576 ?
S5 Na1 Na4 142.33(9) 3_667 4_576 ?
O17 Na1 Na1 39.82(10) . 3_667 ?
O17 Na1 Na1 39.41(10) 3_667 3_667 ?
OW4 Na1 Na1 74.53(13) 1_556 3_667 ?
O24 Na1 Na1 137.11(15) 2_656 3_667 ?
O1 Na1 Na1 128.37(15) 4_576 3_667 ?
O6 Na1 Na1 84.20(13) 4_576 3_667 ?
O8 Na1 Na1 104.71(13) 4_576 3_667 ?
S2 Na1 Na1 96.92(9) 4_576 3_667 ?
S5 Na1 Na1 60.40(7) 3_667 3_667 ?
Na4 Na1 Na1 101.78(10) 4_576 3_667 ?
O17 Na1 U2 137.50(13) . 2_656 ?
O17 Na1 U2 122.68(13) 3_667 2_656 ?
OW4 Na1 U2 73.25(12) 1_556 2_656 ?
O24 Na1 U2 18.79(9) 2_656 2_656 ?
O1 Na1 U2 71.48(11) 4_576 2_656 ?
O6 Na1 U2 129.60(12) 4_576 2_656 ?
O8 Na1 U2 94.88(11) 4_576 2_656 ?
S2 Na1 U2 112.56(7) 4_576 2_656 ?
S5 Na1 U2 102.28(7) 3_667 2_656 ?
Na4 Na1 U2 107.67(7) 4_576 2_656 ?
Na1 Na1 U2 145.94(11) 3_667 2_656 ?
O13 Na2 O5 89.69(17) . 4_575 ?
O13 Na2 O10 97.21(18) . . ?
O5 Na2 O10 172.6(2) 4_575 . ?
O13 Na2 OW1 91.9(2) . . ?
O5 Na2 OW1 88.09(18) 4_575 . ?
O10 Na2 OW1 89.1(2) . . ?
O13 Na2 OW3 81.11(17) . . ?
O5 Na2 OW3 83.99(16) 4_575 . ?
O10 Na2 OW3 99.58(19) . . ?
OW1 Na2 OW3 169.5(2) . . ?
O13 Na2 O22 164.53(17) . 4_575 ?
O5 Na2 O22 90.05(16) 4_575 4_575 ?
O10 Na2 O22 83.98(17) . 4_575 ?
OW1 Na2 O22 103.52(19) . 4_575 ?
OW3 Na2 O22 83.48(17) . 4_575 ?
O13 Na2 N2 57.34(13) . . ?
O5 Na2 N2 116.31(15) 4_575 . ?
O10 Na2 N2 69.98(16) . . ?
OW1 Na2 N2 138.28(18) . . ?
OW3 Na2 N2 42.39(14) . . ?
O22 Na2 N2 109.36(14) 4_575 . ?
O13 Na2 Na3 101.66(13) . . ?
O5 Na2 Na3 124.84(14) 4_575 . ?
O10 Na2 Na3 51.24(15) . . ?
OW1 Na2 Na3 38.46(14) . . ?
OW3 Na2 Na3 150.79(14) . . ?
O22 Na2 Na3 91.15(12) 4_575 . ?
N2 Na2 Na3 115.04(10) . . ?
O13 Na2 Na4 131.11(14) . . ?
O5 Na2 Na4 138.24(15) 4_575 . ?
O10 Na2 Na4 35.65(14) . . ?
OW1 Na2 Na4 97.54(16) . . ?
OW3 Na2 Na4 93.00(14) . . ?
O22 Na2 Na4 48.33(10) 4_575 . ?
N2 Na2 Na4 86.09(9) . . ?
Na3 Na2 Na4 63.02(7) . . ?
O13 Na2 U1 161.63(14) . 4_575 ?
O5 Na2 U1 73.05(13) 4_575 4_575 ?
O10 Na2 U1 100.35(14) . 4_575 ?
OW1 Na2 U1 93.70(16) . 4_575 ?
OW3 Na2 U1 90.63(14) . 4_575 ?
O22 Na2 U1 19.21(9) 4_575 4_575 ?
N2 Na2 U1 124.63(10) . 4_575 ?
Na3 Na2 U1 93.57(7) . 4_575 ?
Na4 Na2 U1 65.32(6) . 4_575 ?
O13 Na2 N1 44.80(12) . 4_575 ?
O5 Na2 N1 45.16(12) 4_575 4_575 ?
O10 Na2 N1 141.37(16) . 4_575 ?
OW1 Na2 N1 86.15(16) . 4_575 ?
OW3 Na2 N1 83.33(13) . 4_575 ?
O22 Na2 N1 134.34(12) 4_575 4_575 ?
N2 Na2 N1 88.75(9) . 4_575 ?
Na3 Na2 N1 119.31(9) . 4_575 ?
Na4 Na2 N1 174.83(9) . 4_575 ?
U1 Na2 N1 118.20(7) 4_575 4_575 ?
OW1 Na3 O11 94.7(2) . 2 ?
OW1 Na3 O14 161.7(2) . 2_655 ?
O11 Na3 O14 75.68(16) 2 2_655 ?
OW1 Na3 O18 91.64(19) . 4_575 ?
O11 Na3 O18 166.09(18) 2 4_575 ?
O14 Na3 O18 94.74(16) 2_655 4_575 ?
OW1 Na3 OW2 82.90(18) . 1_565 ?
O11 Na3 OW2 87.98(17) 2 1_565 ?
O14 Na3 OW2 81.29(16) 2_655 1_565 ?
O18 Na3 OW2 80.52(16) 4_575 1_565 ?
OW1 Na3 O9 110.8(2) . . ?
O11 Na3 O9 84.69(17) 2 . ?
O14 Na3 O9 84.14(16) 2_655 . ?
O18 Na3 O9 104.61(17) 4_575 . ?
OW2 Na3 O9 164.93(18) 1_565 . ?
OW1 Na3 O10 76.93(17) . . ?
O11 Na3 O10 121.10(18) 2 . ?
O14 Na3 O10 121.33(17) 2_655 . ?
O18 Na3 O10 72.42(15) 4_575 . ?
OW2 Na3 O10 145.45(17) 1_565 . ?
O9 Na3 O10 48.10(15) . . ?
OW1 Na3 Na2 38.62(14) . . ?
O11 Na3 Na2 116.80(14) 2 . ?
O14 Na3 Na2 159.50(15) 2_655 . ?
O18 Na3 Na2 75.41(11) 4_575 . ?
OW2 Na3 Na2 113.93(13) 1_565 . ?
O9 Na3 Na2 81.14(13) . . ?
O10 Na3 Na2 38.79(10) . . ?
OW1 Na3 Na4 94.46(16) . . ?
O11 Na3 Na4 151.48(15) 2 . ?
O14 Na3 Na4 101.34(13) 2_655 . ?
O18 Na3 Na4 39.48(10) 4_575 . ?
OW2 Na3 Na4 119.96(14) 1_565 . ?
O9 Na3 Na4 66.81(13) . . ?
O10 Na3 Na4 36.38(11) . . ?
Na2 Na3 Na4 59.63(7) . . ?
OW1 Na3 N2 120.33(19) . 2 ?
O11 Na3 N2 39.54(13) 2 2 ?
O14 Na3 N2 61.05(13) 2_655 2 ?
O18 Na3 N2 143.00(15) 4_575 2 ?
OW2 Na3 N2 118.80(14) 1_565 2 ?
O9 Na3 N2 49.32(13) . 2 ?
O10 Na3 N2 95.65(14) . 2 ?
Na2 Na3 N2 117.11(10) . 2 ?
Na4 Na3 N2 113.83(10) . 2 ?
OW1 Na3 N1 150.26(17) . . ?
O11 Na3 N1 83.78(13) 2 . ?
O14 Na3 N1 45.52(11) 2_655 . ?
O18 Na3 N1 96.77(12) 4_575 . ?
OW2 Na3 N1 126.58(14) 1_565 . ?
O9 Na3 N1 39.49(12) . . ?
O10 Na3 N1 78.55(11) . . ?
Na2 Na3 N1 116.82(8) . . ?
Na4 Na3 N1 75.02(7) . . ?
N2 Na3 N1 46.23(8) 2 . ?
O1 Na4 O10 159.5(2) . . ?
O1 Na4 O6 81.74(16) . . ?
O10 Na4 O6 118.1(2) . . ?
O1 Na4 O18 98.09(16) . 4_575 ?
O10 Na4 O18 82.21(18) . 4_575 ?
O6 Na4 O18 78.97(14) . 4_575 ?
O1 Na4 O21 84.53(15) . 3_666 ?
O10 Na4 O21 84.96(19) . 3_666 ?
O6 Na4 O21 131.82(17) . 3_666 ?
O18 Na4 O21 148.89(16) 4_575 3_666 ?
O1 Na4 O12 138.48(17) . . ?
O10 Na4 O12 52.86(15) . . ?
O6 Na4 O12 88.45(16) . . ?
O18 Na4 O12 119.52(16) 4_575 . ?
O21 Na4 O12 72.42(14) 3_666 . ?
O1 Na4 O22 84.71(15) . 4_575 ?
O10 Na4 O22 76.05(16) . 4_575 ?
O6 Na4 O22 144.46(16) . 4_575 ?
O18 Na4 O22 70.62(13) 4_575 4_575 ?
O21 Na4 O22 78.83(13) 3_666 4_575 ?
O12 Na4 O22 122.27(15) . 4_575 ?
O1 Na4 S3 165.13(15) . . ?
O10 Na4 S3 25.85(11) . . ?
O6 Na4 S3 100.43(13) . . ?
O18 Na4 S3 96.76(13) 4_575 . ?
O21 Na4 S3 83.15(12) 3_666 . ?
O12 Na4 S3 28.11(9) . . ?
O22 Na4 S3 100.98(12) 4_575 . ?
O1 Na4 Na1 41.81(11) . 4_575 ?
O10 Na4 Na1 154.37(18) . 4_575 ?
O6 Na4 Na1 42.22(11) . 4_575 ?
O18 Na4 Na1 77.77(12) 4_575 4_575 ?
O21 Na4 Na1 120.20(13) 3_666 4_575 ?
O12 Na4 Na1 126.28(13) . 4_575 ?
O22 Na4 Na1 111.44(12) 4_575 4_575 ?
S3 Na4 Na1 142.64(9) . 4_575 ?
O1 Na4 Na2 125.07(14) . . ?
O10 Na4 Na2 35.31(13) . . ?
O6 Na4 Na2 143.57(14) . . ?
O18 Na4 Na2 73.53(12) 4_575 . ?
O21 Na4 Na2 79.64(11) 3_666 . ?
O12 Na4 Na2 84.83(11) . . ?
O22 Na4 Na2 40.74(10) 4_575 . ?
S3 Na4 Na2 60.50(6) . . ?
Na1 Na4 Na2 145.71(9) 4_575 . ?
O1 Na4 Na3 137.28(14) . . ?
O10 Na4 Na3 47.04(15) . . ?
O6 Na4 Na3 86.26(12) . . ?
O18 Na4 Na3 39.24(11) 4_575 . ?
O21 Na4 Na3 131.37(13) 3_666 . ?
O12 Na4 Na3 81.49(12) . . ?
O22 Na4 Na3 81.77(11) 4_575 . ?
S3 Na4 Na3 57.54(6) . . ?
Na1 Na4 Na3 108.36(8) 4_575 . ?
Na2 Na4 Na3 57.35(7) . . ?
O1 Na4 U1 69.07(11) . 3_666 ?
O10 Na4 U1 98.53(16) . 3_666 ?
O6 Na4 U1 129.36(13) . 3_666 ?
O18 Na4 U1 143.52(12) 4_575 3_666 ?
O21 Na4 U1 15.98(9) 3_666 3_666 ?
O12 Na4 U1 87.43(11) . 3_666 ?
O22 Na4 U1 74.18(9) 4_575 3_666 ?
S3 Na4 U1 99.04(7) . 3_666 ?
Na1 Na4 U1 107.09(7) 4_575 3_666 ?
Na2 Na4 U1 86.12(6) . 3_666 ?
Na3 Na4 U1 142.47(8) . 3_666 ?
S1 O1 Na4 131.2(3) . . ?
S1 O1 Na1 127.0(3) . 4_575 ?
Na4 O1 Na1 98.60(16) . 4_575 ?
S1 O2 U1 137.9(2) . 4_575 ?
S1 O2 N2 110.3(2) . 2_655 ?
U1 O2 N2 111.62(15) 4_575 2_655 ?
S1 O3 U1 144.1(2) . 3_666 ?
S1 O4 U2 136.8(2) . 3_666 ?
S1 O4 N2 100.84(19) . 2_655 ?
U2 O4 N2 120.59(16) 3_666 2_655 ?
S2 O5 Na2 139.6(3) . 4_576 ?
S2 O5 N1 120.1(2) . . ?
Na2 O5 N1 99.57(16) 4_576 . ?
S2 O6 Na4 121.9(2) . . ?
S2 O6 Na1 105.1(2) . 4_575 ?
Na4 O6 Na1 97.14(16) . 4_575 ?
S2 O6 N1 76.06(17) . . ?
Na4 O6 N1 99.06(15) . . ?
Na1 O6 N1 159.90(16) 4_575 . ?
S2 O7 U2 137.8(2) . . ?
S2 O8 U1 140.7(2) . . ?
S2 O8 Na1 92.75(19) . 4_575 ?
U1 O8 Na1 124.68(17) . 4_575 ?
S3 O9 N1 131.5(3) . . ?
S3 O9 Na3 101.7(4) . . ?
N1 O9 Na3 95.3(2) . . ?
S3 O9 N2 158.0(3) . 2 ?
N1 O9 N2 67.71(16) . 2 ?
Na3 O9 N2 84.61(18) . 2 ?
S3 O10 Na2 138.4(3) . . ?
S3 O10 Na4 109.4(3) . . ?
Na2 O10 Na4 109.0(2) . . ?
S3 O10 Na3 100.8(3) . . ?
Na2 O10 Na3 89.97(17) . . ?
Na4 O10 Na3 96.58(19) . . ?
S3 O10 N2 76.5(2) . . ?
Na2 O10 N2 72.80(16) . . ?
Na4 O10 N2 116.3(2) . . ?
Na3 O10 N2 146.2(2) . . ?
S3 O11 Na3 136.6(3) . 2_545 ?
S3 O11 N2 119.4(3) . . ?
Na3 O11 N2 104.01(19) 2_545 . ?
S3 O12 U2 153.4(3) . . ?
S3 O12 Na4 87.7(2) . . ?
U2 O12 Na4 116.67(18) . . ?
S3 O12 N1 78.2(2) . . ?
U2 O12 N1 88.62(14) . . ?
Na4 O12 N1 95.11(14) . . ?
S3 O12 N2 63.03(18) . . ?
U2 O12 N2 120.68(17) . . ?
Na4 O12 N2 95.52(14) . . ?
N1 O12 N2 139.16(15) . . ?
S4 O13 Na2 137.8(3) 1_455 . ?
S4 O13 N1 99.3(2) 1_455 4_575 ?
Na2 O13 N1 100.36(16) . 4_575 ?
S4 O13 N2 111.6(2) 1_455 . ?
Na2 O13 N2 84.02(16) . . ?
N1 O13 N2 127.90(17) 4_575 . ?
S4 O13 N1 77.42(19) 1_455 2_545 ?
Na2 O13 N1 135.08(16) . 2_545 ?
N1 O13 N1 98.26(13) 4_575 2_545 ?
N2 O13 N1 52.70(11) . 2_545 ?
S4 O14 Na3 134.9(3) . 2_645 ?
S4 O14 N1 116.9(2) . 2_645 ?
Na3 O14 N1 97.21(16) 2_645 2_645 ?
S4 O14 N2 92.5(2) . 1_655 ?
Na3 O14 N2 81.20(15) 2_645 1_655 ?
N1 O14 N2 57.69(12) 2_645 1_655 ?
S4 O15 U2 99.2(2) . 2_655 ?
S4 O16 U2 100.42(19) . 2_655 ?
S4 O16 N1 100.1(2) . 4_675 ?
U2 O16 N1 121.01(16) 2_655 4_675 ?
S4 O16 N2 144.6(2) . 3_665 ?
U2 O16 N2 114.66(15) 2_655 3_665 ?
N1 O16 N2 58.41(11) 4_675 3_665 ?
S5 O17 Na1 135.2(2) . . ?
S5 O17 Na1 120.7(2) . 3_667 ?
Na1 O17 Na1 100.76(16) . 3_667 ?
S5 O18 Na3 142.7(2) . 4_576 ?
S5 O18 Na4 115.7(2) . 4_576 ?
Na3 O18 Na4 101.28(16) 4_576 4_576 ?
S5 O19 U1 135.8(2) . 2_646 ?
S5 O20 U1 139.5(2) . . ?
U1 O21 Na4 139.6(2) . 3_666 ?
U1 O21 N2 110.35(17) . 3_666 ?
Na4 O21 N2 104.32(15) 3_666 3_666 ?
U1 O22 Na2 133.3(2) . 4_576 ?
U1 O22 Na4 127.72(19) . 4_576 ?
Na2 O22 Na4 90.93(14) 4_576 4_576 ?
U2 O23 N1 126.0(2) . . ?
U2 O23 N1 100.14(16) . 3_566 ?
N1 O23 N1 132.48(13) . 3_566 ?
U2 O24 Na1 134.7(2) . 2_646 ?
Na3 OW1 Na2 102.9(2) . . ?
Na3 OW2 N2 137.3(2) 1_545 . ?
Na2 OW3 N2 97.06(19) . . ?
Na1 OW4 N1 168.58(18) 1_554 2_645 ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1 HN1A O5  0.89(3) 1.98(3) 2.864(5) 174(11) .
N1 HN1B O16  0.89(3) 1.93(5) 2.791(5) 161(11) 4_476
N1 HN1C O9  0.91(3) 1.80(7) 2.592(6) 145(10) .
N1 HN1D O14  0.88(3) 2.08(5) 2.919(5) 160(11) 2_655
N2 HN2A O11  0.91(3) 1.73(3) 2.623(6) 164(6) .
N2 HN2B OW3  0.88(2) 1.63(3) 2.502(6) 168(7) .
N2 HN2C O9  0.86(2) 2.55(6) 3.046(7) 118(5) 2_545
N2 HN2D OW2  0.91(3) 1.69(3) 2.575(7) 166(6) .
OW1 H1A O23  0.81(3) 2.80(6) 3.413(7) 133(7) 4_575
OW1 H1B O3  0.82(3) 2.44(3) 3.252(7) 172(7) 2_655
OW2 H2A O19  0.81(3) 2.06(3) 2.840(6) 164(6) 4_565
OW2 H2B O15  0.80(3) 2.09(3) 2.887(6) 170(7) 2_645
OW3 H3A OW4  0.81(3) 1.88(4) 2.664(6) 162(6) 3_665
OW3 H3B O2  0.81(3) 2.43(6) 2.990(6) 127(6) 2_645
OW3 H3B O20  0.81(3) 2.12(4) 2.891(6) 158(7) 3_666
OW4 H4A O14  0.80(3) 2.06(3) 2.840(6) 164(7) .
OW4 H4A O16  0.80(3) 2.53(5) 2.989(6) 118(5) .
OW4 H4B O6  0.80(3) 2.02(3) 2.806(6) 169(7) 2_645
 
_refine_diff_density_max    1.157
_refine_diff_density_min   -0.971
_refine_diff_density_rms    0.182



