#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026578.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_7026578
loop_
_publ_author_name
'Derendorf, Janis'
'Kessler, Mathias'
'Knapp, Carsten'
'Rühle, Monika'
'Schulz, Christoph'
_publ_section_title
;
 Alkali metal-sulfur dioxide complexes stabilized by halogenated
 closo-dodecaborate anions.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8671
_journal_page_last               8678
_journal_paper_doi               10.1039/c0dt00521e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'B12 I12, 8(O2 S), 2(Na)'
_chemical_formula_sum            'B12 I12 Na2 O16 S8'
_chemical_formula_weight         2210.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.834(4)
_cell_length_b                   20.079(4)
_cell_length_c                   11.421(2)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.0
_cell_volume                     4548.4(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            195674
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    8.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
March 2001 T Higashi
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+15.7724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                5190
_reflns_number_total             5363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00521e.txt
_cod_data_source_block           ck-mr-04
_cod_original_cell_volume        4548.3(16)
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7026578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.21288(17) 0.17740(18) 0.3951(3) 0.0148(7) Uani 1 1 d .
I1 I 0.187671(12) 0.085133(11) 0.48263(2) 0.02493(6) Uani 1 1 d .
B2 B 0.1606(2) 0.2500 0.4058(4) 0.0146(9) Uani 1 2 d S
I2 I 0.069609(15) 0.2500 0.51086(3) 0.02015(7) Uani 1 2 d S
B3 B 0.16616(17) 0.20561(17) 0.2697(3) 0.0138(6) Uani 1 1 d .
I3 I 0.082804(10) 0.148976(11) 0.198300(19) 0.02090(5) Uani 1 1 d .
B4 B 0.25128(17) 0.17812(18) 0.2539(3) 0.0138(6) Uani 1 1 d .
I4 I 0.276290(11) 0.086666(11) 0.16168(2) 0.02166(5) Uani 1 1 d .
B5 B 0.29810(17) 0.20566(18) 0.3794(3) 0.0145(7) Uani 1 1 d .
I5 I 0.382243(11) 0.149039(11) 0.44710(2) 0.02241(5) Uani 1 1 d .
B6 B 0.2413(2) 0.2500 0.4731(4) 0.0158(10) Uani 1 2 d S
I6 I 0.251376(17) 0.2500 0.66085(3) 0.02628(8) Uani 1 2 d S
B7 B 0.2228(2) 0.2500 0.1766(4) 0.0137(9) Uani 1 2 d S
I7 I 0.210761(15) 0.2500 -0.01228(3) 0.02124(7) Uani 1 2 d S
B8 B 0.3040(2) 0.2500 0.2433(4) 0.0116(9) Uani 1 2 d S
I8 I 0.398022(14) 0.2500 0.14828(3) 0.01658(6) Uani 1 2 d S
O1 O 0.6118(3) 0.0303(2) 0.5420(4) 0.0862(16) Uani 1 1 d .
S1 S 0.65851(8) 0.06026(7) 0.61678(12) 0.0553(3) Uani 1 1 d .
O2 O 0.63230(18) 0.09317(18) 0.7165(3) 0.0492(8) Uani 1 1 d .
O3 O 0.8159(2) 0.0771(2) 0.7054(4) 0.0712(12) Uani 1 1 d .
S2 S 0.85701(7) 0.04737(6) 0.78872(12) 0.0495(3) Uani 1 1 d .
O4 O 0.92823(18) 0.05315(16) 0.7783(3) 0.0495(8) Uani 1 1 d .
O5 O 0.47349(17) 0.08565(17) 0.0046(3) 0.0453(8) Uani 1 1 d .
S3 S 0.45589(5) 0.07534(4) 0.12309(9) 0.02724(19) Uani 1 1 d .
O6 O 0.45241(17) 0.00842(15) 0.1629(3) 0.0465(8) Uani 1 1 d .
O7 O 0.53093(17) 0.18967(17) 0.6426(3) 0.0471(8) Uani 1 1 d .
S4 S 0.53018(7) 0.2500 0.57824(12) 0.0296(3) Uani 1 2 d S
O8 O 0.92652(16) 0.18998(15) 0.6676(3) 0.0400(7) Uani 1 1 d .
S5 S 0.88963(6) 0.2500 0.65164(11) 0.0236(2) Uani 1 2 d S
Na1 Na 0.52200(9) 0.10933(8) 0.81069(15) 0.0363(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
B4 B1 B5 60.26(19) . .
B4 B1 B2 107.6(3) . .
B5 B1 B2 107.1(3) . .
B4 B1 B3 59.79(19) . .
B5 B1 B3 107.8(2) . .
B2 B1 B3 60.0(2) . .
B4 B1 B6 107.9(3) . .
B5 B1 B6 59.9(2) . .
B2 B1 B6 59.2(2) . .
B3 B1 B6 107.5(3) . .
B4 B1 I1 121.5(2) . .
B5 B1 I1 122.4(2) . .
B2 B1 I1 122.1(2) . .
B3 B1 I1 121.2(2) . .
B6 B1 I1 122.5(2) . .
B6 B2 B1 60.56(19) . 7_565
B6 B2 B1 60.56(19) . .
B1 B2 B1 108.8(3) 7_565 .
B6 B2 B3 108.7(3) . 7_565
B1 B2 B3 60.13(19) 7_565 7_565
B1 B2 B3 108.0(3) . 7_565
B6 B2 B3 108.7(3) . .
B1 B2 B3 108.0(3) 7_565 .
B1 B2 B3 60.13(19) . .
B3 B2 B3 59.5(3) 7_565 .
B6 B2 I2 120.7(3) . .
B1 B2 I2 121.28(19) 7_565 .
B1 B2 I2 121.28(19) . .
B3 B2 I2 122.0(2) 7_565 .
B3 B2 I2 122.0(2) . .
B2 I2 Na1 122.04(6) . 4_456
B2 I2 Na1 122.04(6) . 6_557
Na1 I2 Na1 103.01(6) 4_456 6_557
B3 B3 B4 108.01(16) 7_565 .
B3 B3 B7 60.06(14) 7_565 .
B4 B3 B7 59.9(2) . .
B3 B3 B2 60.24(14) 7_565 .
B4 B3 B2 107.4(3) . .
B7 B3 B2 107.8(2) . .
B3 B3 B1 108.36(16) 7_565 .
B4 B3 B1 59.71(19) . .
B7 B3 B1 107.9(3) . .
B2 B3 B1 59.8(2) . .
B3 B3 I3 121.67(9) 7_565 .
B4 B3 I3 121.4(2) . .
B7 B3 I3 121.2(2) . .
B2 B3 I3 122.7(2) . .
B1 B3 I3 121.9(2) . .
B1 B4 B7 108.6(3) . .
B1 B4 B3 60.49(19) . .
B7 B4 B3 60.1(2) . .
B1 B4 B8 108.5(3) . .
B7 B4 B8 59.9(2) . .
B3 B4 B8 108.1(2) . .
B1 B4 B5 60.1(2) . .
B7 B4 B5 108.0(3) . .
B3 B4 B5 108.3(2) . .
B8 B4 B5 60.1(2) . .
B1 B4 I4 121.9(2) . .
B7 B4 I4 121.0(2) . .
B3 B4 I4 121.7(2) . .
B8 B4 I4 121.1(2) . .
B5 B4 I4 121.9(2) . .
B5 B5 B6 60.20(14) 7_565 .
B5 B5 B1 108.46(16) 7_565 .
B6 B5 B1 60.3(2) . .
B5 B5 B8 60.25(14) 7_565 .
B6 B5 B8 108.2(2) . .
B1 B5 B8 107.8(3) . .
B5 B5 B4 107.95(16) 7_565 .
B6 B5 B4 107.7(3) . .
B1 B5 B4 59.64(19) . .
B8 B5 B4 59.7(2) . .
B5 B5 I5 121.72(9) 7_565 .
B6 B5 I5 122.2(2) . .
B1 B5 I5 121.7(2) . .
B8 B5 I5 121.4(2) . .
B4 B5 I5 121.5(2) . .
B2 B6 B5 108.0(3) . 7_565
B2 B6 B5 108.0(3) . .
B5 B6 B5 59.6(3) 7_565 .
B2 B6 B1 60.22(19) . 7_565
B5 B6 B1 59.89(19) 7_565 7_565
B5 B6 B1 107.7(3) . 7_565
B2 B6 B1 60.22(19) . .
B5 B6 B1 107.7(3) 7_565 .
B5 B6 B1 59.89(19) . .
B1 B6 B1 108.3(3) 7_565 .
B2 B6 I6 121.0(3) . .
B5 B6 I6 122.4(2) 7_565 .
B5 B6 I6 122.4(2) . .
B1 B6 I6 121.48(19) 7_565 .
B1 B6 I6 121.48(19) . .
B8 B7 B4 60.14(19) . 7_565
B8 B7 B4 60.14(19) . .
B4 B7 B4 108.0(3) 7_565 .
B8 B7 B3 108.3(3) . .
B4 B7 B3 107.9(3) 7_565 .
B4 B7 B3 60.01(19) . .
B8 B7 B3 108.3(3) . 7_565
B4 B7 B3 60.01(19) 7_565 7_565
B4 B7 B3 107.9(3) . 7_565
B3 B7 B3 59.9(3) . 7_565
B8 B7 I7 121.7(3) . .
B4 B7 I7 121.81(19) 7_565 .
B4 B7 I7 121.81(19) . .
B3 B7 I7 121.5(2) . .
B3 B7 I7 121.5(2) 7_565 .
B7 B8 B4 60.01(18) . .
B7 B8 B4 60.01(18) . 7_565
B4 B8 B4 107.8(3) . 7_565
B7 B8 B5 108.2(3) . 7_565
B4 B8 B5 107.7(3) . 7_565
B4 B8 B5 60.18(19) 7_565 7_565
B7 B8 B5 108.2(3) . .
B4 B8 B5 60.18(19) . .
B4 B8 B5 107.7(3) 7_565 .
B5 B8 B5 59.5(3) 7_565 .
B7 B8 I8 124.4(3) . .
B4 B8 I8 122.66(18) . .
B4 B8 I8 122.66(18) 7_565 .
B5 B8 I8 119.4(2) 7_565 .
B5 B8 I8 119.4(2) . .
O1 S1 O2 116.7(3) . .
S1 O2 Na1 137.8(2) . .
O3 S2 O4 119.4(2) . .
S2 O4 Na1 147.5(2) . 6_657
S3 O5 Na1 170.7(2) . 1_554
O5 S3 O6 117.2(2) . .
S3 O6 Na1 161.4(2) . 5_656
S4 O7 Na1 160.8(2) . .
O7 S4 O7 117.5(3) 7_565 .
S5 O8 Na1 161.8(2) . 6_657
O8 S5 O8 115.9(3) 7_565 .
O4 Na1 O6 76.00(13) 6_557 5_656
O4 Na1 O2 116.23(14) 6_557 .
O6 Na1 O2 74.99(12) 5_656 .
O4 Na1 O5 89.27(13) 6_557 1_556
O6 Na1 O5 77.44(12) 5_656 1_556
O2 Na1 O5 135.72(13) . 1_556
O4 Na1 O8 76.10(12) 6_557 6_557
O6 Na1 O8 140.60(13) 5_656 6_557
O2 Na1 O8 143.25(13) . 6_557
O5 Na1 O8 74.95(12) 1_556 6_557
O4 Na1 O7 91.89(13) 6_557 .
O6 Na1 O7 134.64(14) 5_656 .
O2 Na1 O7 71.81(12) . .
O5 Na1 O7 147.01(14) 1_556 .
O8 Na1 O7 73.37(12) 6_557 .
O4 Na1 I2 144.04(10) 6_557 6_657
O6 Na1 I2 129.41(11) 5_656 6_657
O2 Na1 I2 96.75(10) . 6_657
O5 Na1 I2 75.24(9) 1_556 6_657
O8 Na1 I2 68.64(8) 6_557 6_657
O7 Na1 I2 84.86(10) . 6_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 B4 1.784(5) .
B1 B5 1.792(5) .
B1 B2 1.793(5) .
B1 B3 1.798(5) .
B1 B6 1.799(5) .
B1 I1 2.164(4) .
B2 B6 1.774(7) .
B2 B1 1.793(5) 7_565
B2 B3 1.796(6) 7_565
B2 B3 1.796(6) .
B2 I2 2.168(5) .
I2 Na1 3.6089(18) 4_456
I2 Na1 3.6089(18) 6_557
B3 B3 1.783(7) 7_565
B3 B4 1.785(5) .
B3 B7 1.786(5) .
B3 I3 2.166(3) .
B4 B7 1.784(5) .
B4 B8 1.786(4) .
B4 B5 1.795(5) .
B4 I4 2.174(4) .
B5 B5 1.780(7) 7_565
B5 B6 1.791(6) .
B5 B8 1.794(6) .
B5 I5 2.162(3) .
B6 B5 1.791(6) 7_565
B6 B1 1.799(5) 7_565
B6 I6 2.154(5) .
B7 B8 1.781(7) .
B7 B4 1.784(5) 7_565
B7 B3 1.786(5) 7_565
B7 I7 2.170(5) .
B8 B4 1.786(4) 7_565
B8 B5 1.794(6) 7_565
B8 I8 2.158(5) .
O1 S1 1.396(5) .
S1 O2 1.415(4) .
O2 Na1 2.459(4) .
O3 S2 1.388(5) .
S2 O4 1.422(4) .
O4 Na1 2.401(4) 6_657
O5 S3 1.412(3) .
O5 Na1 2.461(4) 1_554
S3 O6 1.420(3) .
O6 Na1 2.437(3) 5_656
O7 S4 1.417(3) .
O7 Na1 2.513(3) .
S4 O7 1.417(3) 7_565
O8 S5 1.422(3) .
O8 Na1 2.504(3) 6_657
S5 O8 1.422(3) 7_565
Na1 O4 2.401(4) 6_557
Na1 O6 2.437(3) 5_656
Na1 O5 2.461(4) 1_556
Na1 O8 2.504(3) 6_557
Na1 I2 3.6089(18) 6_657
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
B4 B1 B2 B6 -100.8(3) . .
B5 B1 B2 B6 -37.3(3) . .
B3 B1 B2 B6 -138.4(3) . .
I1 B1 B2 B6 111.4(3) . .
B4 B1 B2 B1 -62.8(4) . 7_565
B5 B1 B2 B1 0.6(4) . 7_565
B3 B1 B2 B1 -100.4(3) . 7_565
B6 B1 B2 B1 38.0(3) . 7_565
I1 B1 B2 B1 149.37(17) . 7_565
B4 B1 B2 B3 0.9(3) . 7_565
B5 B1 B2 B3 64.4(3) . 7_565
B3 B1 B2 B3 -36.7(2) . 7_565
B6 B1 B2 B3 101.7(3) . 7_565
I1 B1 B2 B3 -146.9(2) . 7_565
B4 B1 B2 B3 37.6(2) . .
B5 B1 B2 B3 101.1(3) . .
B6 B1 B2 B3 138.4(3) . .
I1 B1 B2 B3 -110.2(3) . .
B4 B1 B2 I2 149.1(3) . .
B5 B1 B2 I2 -147.4(3) . .
B3 B1 B2 I2 111.5(3) . .
B6 B1 B2 I2 -110.1(4) . .
I1 B1 B2 I2 1.3(4) . .
B6 B2 I2 Na1 67.41(8) . 4_456
B1 B2 I2 Na1 -4.7(4) 7_565 4_456
B1 B2 I2 Na1 139.5(2) . 4_456
B3 B2 I2 Na1 -76.8(3) 7_565 4_456
B3 B2 I2 Na1 -148.42(16) . 4_456
B6 B2 I2 Na1 -67.41(8) . 6_557
B1 B2 I2 Na1 -139.5(2) 7_565 6_557
B1 B2 I2 Na1 4.7(4) . 6_557
B3 B2 I2 Na1 148.42(16) 7_565 6_557
B3 B2 I2 Na1 76.8(3) . 6_557
B6 B2 B3 B3 -101.1(2) . 7_565
B1 B2 B3 B3 -36.96(16) 7_565 7_565
B1 B2 B3 B3 -138.8(2) . 7_565
I2 B2 B3 B3 110.9(2) . 7_565
B6 B2 B3 B4 0.1(3) . .
B1 B2 B3 B4 64.2(3) 7_565 .
B1 B2 B3 B4 -37.5(2) . .
B3 B2 B3 B4 101.2(2) 7_565 .
I2 B2 B3 B4 -147.9(2) . .
B6 B2 B3 B7 -63.1(3) . .
B1 B2 B3 B7 1.0(3) 7_565 .
B1 B2 B3 B7 -100.8(3) . .
B3 B2 B3 B7 38.0(3) 7_565 .
I2 B2 B3 B7 148.9(2) . .
B6 B2 B3 B1 37.6(2) . .
B1 B2 B3 B1 101.8(3) 7_565 .
B3 B2 B3 B1 138.8(2) 7_565 .
I2 B2 B3 B1 -110.3(2) . .
B6 B2 B3 I3 148.3(2) . .
B1 B2 B3 I3 -147.5(2) 7_565 .
B1 B2 B3 I3 110.7(3) . .
B3 B2 B3 I3 -110.59(19) 7_565 .
I2 B2 B3 I3 0.4(3) . .
B4 B1 B3 B3 -100.57(17) . 7_565
B5 B1 B3 B3 -62.8(2) . 7_565
B2 B1 B3 B3 37.09(18) . 7_565
B6 B1 B3 B3 0.4(3) . 7_565
I1 B1 B3 B3 148.64(15) . 7_565
B5 B1 B3 B4 37.8(2) . .
B2 B1 B3 B4 137.7(3) . .
B6 B1 B3 B4 100.9(3) . .
I1 B1 B3 B4 -110.8(3) . .
B4 B1 B3 B7 -37.0(2) . .
B5 B1 B3 B7 0.8(3) . .
B2 B1 B3 B7 100.6(3) . .
B6 B1 B3 B7 63.9(3) . .
I1 B1 B3 B7 -147.8(2) . .
B4 B1 B3 B2 -137.7(3) . .
B5 B1 B3 B2 -99.9(3) . .
B6 B1 B3 B2 -36.7(3) . .
I1 B1 B3 B2 111.6(3) . .
B4 B1 B3 I3 110.4(3) . .
B5 B1 B3 I3 148.2(2) . .
B2 B1 B3 I3 -112.0(3) . .
B6 B1 B3 I3 -148.7(2) . .
I1 B1 B3 I3 -0.4(3) . .
B5 B1 B4 B7 -100.5(3) . .
B2 B1 B4 B7 -0.5(3) . .
B3 B1 B4 B7 37.3(2) . .
B6 B1 B4 B7 -63.0(3) . .
I1 B1 B4 B7 147.6(2) . .
B5 B1 B4 B3 -137.8(3) . .
B2 B1 B4 B3 -37.7(2) . .
B6 B1 B4 B3 -100.2(3) . .
I1 B1 B4 B3 110.3(3) . .
B5 B1 B4 B8 -37.0(2) . .
B2 B1 B4 B8 63.0(3) . .
B3 B1 B4 B8 100.8(3) . .
B6 B1 B4 B8 0.5(3) . .
I1 B1 B4 B8 -148.9(2) . .
B2 B1 B4 B5 100.1(3) . .
B3 B1 B4 B5 137.8(3) . .
B6 B1 B4 B5 37.6(2) . .
I1 B1 B4 B5 -111.9(3) . .
B5 B1 B4 I4 111.1(3) . .
B2 B1 B4 I4 -148.8(2) . .
B3 B1 B4 I4 -111.1(3) . .
B6 B1 B4 I4 148.7(2) . .
I1 B1 B4 I4 -0.8(3) . .
B3 B3 B4 B1 101.17(17) 7_565 .
B7 B3 B4 B1 138.5(3) . .
B2 B3 B4 B1 37.6(2) . .
I3 B3 B4 B1 -111.1(3) . .
B3 B3 B4 B7 -37.37(18) 7_565 .
B2 B3 B4 B7 -100.9(3) . .
B1 B3 B4 B7 -138.5(3) . .
I3 B3 B4 B7 110.4(3) . .
B3 B3 B4 B8 -0.3(3) 7_565 .
B7 B3 B4 B8 37.1(3) . .
B2 B3 B4 B8 -63.9(3) . .
B1 B3 B4 B8 -101.5(3) . .
I3 B3 B4 B8 147.5(2) . .
B3 B3 B4 B5 63.4(2) 7_565 .
B7 B3 B4 B5 100.7(3) . .
B2 B3 B4 B5 -0.2(3) . .
B1 B3 B4 B5 -37.8(2) . .
I3 B3 B4 B5 -148.9(2) . .
B3 B3 B4 I4 -147.47(16) 7_565 .
B7 B3 B4 I4 -110.1(3) . .
B2 B3 B4 I4 149.0(2) . .
B1 B3 B4 I4 111.4(3) . .
I3 B3 B4 I4 0.3(4) . .
B4 B1 B5 B5 100.42(17) . 7_565
B2 B1 B5 B5 -0.4(3) . 7_565
B3 B1 B5 B5 62.8(2) . 7_565
B6 B1 B5 B5 -37.42(19) . 7_565
I1 B1 B5 B5 -149.01(16) . 7_565
B4 B1 B5 B6 137.8(3) . .
B2 B1 B5 B6 37.0(3) . .
B3 B1 B5 B6 100.3(3) . .
I1 B1 B5 B6 -111.6(3) . .
B4 B1 B5 B8 36.7(2) . .
B2 B1 B5 B8 -64.1(3) . .
B3 B1 B5 B8 -0.9(3) . .
B6 B1 B5 B8 -101.2(3) . .
I1 B1 B5 B8 147.2(2) . .
B2 B1 B5 B4 -100.8(3) . .
B3 B1 B5 B4 -37.6(2) . .
B6 B1 B5 B4 -137.8(3) . .
I1 B1 B5 B4 110.6(3) . .
B4 B1 B5 I5 -110.5(3) . .
B2 B1 B5 I5 148.7(2) . .
B3 B1 B5 I5 -148.1(2) . .
B6 B1 B5 I5 111.6(3) . .
I1 B1 B5 I5 0.1(4) . .
B1 B4 B5 B5 -101.30(17) . 7_565
B7 B4 B5 B5 0.2(3) . 7_565
B3 B4 B5 B5 -63.3(2) . 7_565
B8 B4 B5 B5 37.49(17) . 7_565
I4 B4 B5 B5 147.58(16) . 7_565
B1 B4 B5 B6 -37.7(2) . .
B7 B4 B5 B6 63.8(3) . .
B3 B4 B5 B6 0.3(3) . .
B8 B4 B5 B6 101.1(3) . .
I4 B4 B5 B6 -148.8(2) . .
B7 B4 B5 B1 101.5(3) . .
B3 B4 B5 B1 38.0(2) . .
B8 B4 B5 B1 138.8(3) . .
I4 B4 B5 B1 -111.1(3) . .
B1 B4 B5 B8 -138.8(3) . .
B7 B4 B5 B8 -37.2(3) . .
B3 B4 B5 B8 -100.8(3) . .
I4 B4 B5 B8 110.1(3) . .
B1 B4 B5 I5 110.8(3) . .
B7 B4 B5 I5 -147.7(2) . .
B3 B4 B5 I5 148.8(2) . .
B8 B4 B5 I5 -110.4(3) . .
I4 B4 B5 I5 -0.3(4) . .
B1 B2 B6 B5 -37.5(2) 7_565 7_565
B1 B2 B6 B5 100.5(3) . 7_565
B3 B2 B6 B5 -0.1(3) 7_565 7_565
B3 B2 B6 B5 63.1(2) . 7_565
I2 B2 B6 B5 -148.51(17) . 7_565
B1 B2 B6 B5 -100.5(3) 7_565 .
B1 B2 B6 B5 37.5(2) . .
B3 B2 B6 B5 -63.1(2) 7_565 .
B3 B2 B6 B5 0.1(3) . .
I2 B2 B6 B5 148.51(17) . .
B1 B2 B6 B1 138.0(4) . 7_565
B3 B2 B6 B1 37.4(2) 7_565 7_565
B3 B2 B6 B1 100.6(3) . 7_565
I2 B2 B6 B1 -110.98(18) . 7_565
B1 B2 B6 B1 -138.0(4) 7_565 .
B3 B2 B6 B1 -100.6(3) 7_565 .
B3 B2 B6 B1 -37.4(2) . .
I2 B2 B6 B1 110.98(18) . .
B1 B2 B6 I6 110.98(18) 7_565 .
B1 B2 B6 I6 -110.98(18) . .
B3 B2 B6 I6 148.40(17) 7_565 .
B3 B2 B6 I6 -148.40(17) . .
I2 B2 B6 I6 0.0 . .
B5 B5 B6 B2 100.7(2) 7_565 .
B1 B5 B6 B2 -37.7(2) . .
B8 B5 B6 B2 62.8(3) . .
B4 B5 B6 B2 -0.2(3) . .
I5 B5 B6 B2 -148.5(2) . .
B1 B5 B6 B5 -138.4(2) . 7_565
B8 B5 B6 B5 -37.9(3) . 7_565
B4 B5 B6 B5 -100.9(2) . 7_565
I5 B5 B6 B5 110.81(19) . 7_565
B5 B5 B6 B1 37.10(16) 7_565 7_565
B1 B5 B6 B1 -101.3(3) . 7_565
B8 B5 B6 B1 -0.8(3) . 7_565
B4 B5 B6 B1 -63.8(3) . 7_565
I5 B5 B6 B1 147.9(2) . 7_565
B5 B5 B6 B1 138.4(2) 7_565 .
B8 B5 B6 B1 100.5(3) . .
B4 B5 B6 B1 37.4(2) . .
I5 B5 B6 B1 -110.8(3) . .
B5 B5 B6 I6 -111.4(2) 7_565 .
B1 B5 B6 I6 110.3(2) . .
B8 B5 B6 I6 -149.2(2) . .
B4 B5 B6 I6 147.7(2) . .
I5 B5 B6 I6 -0.5(3) . .
B4 B1 B6 B2 100.2(3) . .
B5 B1 B6 B2 137.9(3) . .
B3 B1 B6 B2 37.1(3) . .
I1 B1 B6 B2 -110.7(3) . .
B4 B1 B6 B5 -0.8(3) . 7_565
B5 B1 B6 B5 37.0(2) . 7_565
B2 B1 B6 B5 -101.0(3) . 7_565
B3 B1 B6 B5 -63.9(3) . 7_565
I1 B1 B6 B5 148.3(2) . 7_565
B4 B1 B6 B5 -37.8(2) . .
B2 B1 B6 B5 -137.9(3) . .
B3 B1 B6 B5 -100.9(3) . .
I1 B1 B6 B5 111.4(3) . .
B4 B1 B6 B1 62.5(4) . 7_565
B5 B1 B6 B1 100.3(3) . 7_565
B2 B1 B6 B1 -37.7(3) . 7_565
B3 B1 B6 B1 -0.6(4) . 7_565
I1 B1 B6 B1 -148.37(17) . 7_565
B4 B1 B6 I6 -149.6(3) . .
B5 B1 B6 I6 -111.8(3) . .
B2 B1 B6 I6 110.2(4) . .
B3 B1 B6 I6 147.3(2) . .
I1 B1 B6 I6 -0.5(4) . .
B1 B4 B7 B8 101.0(3) . .
B3 B4 B7 B8 138.5(3) . .
B5 B4 B7 B8 37.4(3) . .
I4 B4 B7 B8 -110.3(3) . .
B1 B4 B7 B4 63.3(4) . 7_565
B3 B4 B7 B4 100.7(3) . 7_565
B8 B4 B7 B4 -37.8(3) . 7_565
B5 B4 B7 B4 -0.4(4) . 7_565
I4 B4 B7 B4 -148.08(17) . 7_565
B1 B4 B7 B3 -37.4(2) . .
B8 B4 B7 B3 -138.5(3) . .
B5 B4 B7 B3 -101.1(3) . .
I4 B4 B7 B3 111.2(3) . .
B1 B4 B7 B3 -0.2(3) . 7_565
B3 B4 B7 B3 37.3(2) . 7_565
B8 B4 B7 B3 -101.2(3) . 7_565
B5 B4 B7 B3 -63.8(3) . 7_565
I4 B4 B7 B3 148.5(2) . 7_565
B1 B4 B7 I7 -148.0(3) . .
B3 B4 B7 I7 -110.6(3) . .
B8 B4 B7 I7 110.9(3) . .
B5 B4 B7 I7 148.3(2) . .
I4 B4 B7 I7 0.6(4) . .
B3 B3 B7 B8 101.0(2) 7_565 .
B4 B3 B7 B8 -37.3(2) . .
B2 B3 B7 B8 62.9(3) . .
B1 B3 B7 B8 -0.3(3) . .
I3 B3 B7 B8 -148.0(2) . .
B3 B3 B7 B4 37.34(16) 7_565 7_565
B4 B3 B7 B4 -100.9(3) . 7_565
B2 B3 B7 B4 -0.7(3) . 7_565
B1 B3 B7 B4 -64.0(3) . 7_565
I3 B3 B7 B4 148.4(2) . 7_565
B3 B3 B7 B4 138.2(2) 7_565 .
B2 B3 B7 B4 100.1(3) . .
B1 B3 B7 B4 36.9(2) . .
I3 B3 B7 B4 -110.7(3) . .
B4 B3 B7 B3 -138.2(2) . 7_565
B2 B3 B7 B3 -38.1(3) . 7_565
B1 B3 B7 B3 -101.3(2) . 7_565
I3 B3 B7 B3 111.06(18) . 7_565
B3 B3 B7 I7 -110.7(2) 7_565 .
B4 B3 B7 I7 111.1(2) . .
B2 B3 B7 I7 -148.7(2) . .
B1 B3 B7 I7 148.0(2) . .
I3 B3 B7 I7 0.4(3) . .
B4 B7 B8 B4 137.8(3) 7_565 .
B3 B7 B8 B4 37.2(2) . .
B3 B7 B8 B4 100.6(3) 7_565 .
I7 B7 B8 B4 -111.09(17) . .
B4 B7 B8 B4 -137.8(3) . 7_565
B3 B7 B8 B4 -100.6(3) . 7_565
B3 B7 B8 B4 -37.2(2) 7_565 7_565
I7 B7 B8 B4 111.09(17) . 7_565
B4 B7 B8 B5 37.4(2) 7_565 7_565
B4 B7 B8 B5 -100.4(3) . 7_565
B3 B7 B8 B5 -63.2(2) . 7_565
B3 B7 B8 B5 0.2(3) 7_565 7_565
I7 B7 B8 B5 148.52(17) . 7_565
B4 B7 B8 B5 100.4(3) 7_565 .
B4 B7 B8 B5 -37.4(2) . .
B3 B7 B8 B5 -0.2(3) . .
B3 B7 B8 B5 63.2(2) 7_565 .
I7 B7 B8 B5 -148.52(17) . .
B4 B7 B8 I8 -111.09(17) 7_565 .
B4 B7 B8 I8 111.09(17) . .
B3 B7 B8 I8 148.29(16) . .
B3 B7 B8 I8 -148.29(16) 7_565 .
I7 B7 B8 I8 0.0 . .
B1 B4 B8 B7 -101.2(3) . .
B3 B4 B8 B7 -37.2(3) . .
B5 B4 B8 B7 -138.3(3) . .
I4 B4 B8 B7 110.3(3) . .
B1 B4 B8 B4 -63.6(4) . 7_565
B7 B4 B8 B4 37.6(3) . 7_565
B3 B4 B8 B4 0.5(4) . 7_565
B5 B4 B8 B4 -100.6(3) . 7_565
I4 B4 B8 B4 147.90(17) . 7_565
B1 B4 B8 B5 -0.1(3) . 7_565
B7 B4 B8 B5 101.2(3) . 7_565
B3 B4 B8 B5 64.0(3) . 7_565
B5 B4 B8 B5 -37.1(2) . 7_565
I4 B4 B8 B5 -148.6(2) . 7_565
B1 B4 B8 B5 37.0(2) . .
B7 B4 B8 B5 138.3(3) . .
B3 B4 B8 B5 101.1(3) . .
I4 B4 B8 B5 -111.5(3) . .
B1 B4 B8 I8 144.8(3) . .
B7 B4 B8 I8 -113.9(3) . .
B3 B4 B8 I8 -151.1(2) . .
B5 B4 B8 I8 107.8(3) . .
I4 B4 B8 I8 -3.7(4) . .
B5 B5 B8 B7 -100.8(2) 7_565 .
B6 B5 B8 B7 -63.0(3) . .
B1 B5 B8 B7 0.7(3) . .
B4 B5 B8 B7 37.4(2) . .
I5 B5 B8 B7 148.02(19) . .
B5 B5 B8 B4 -138.2(2) 7_565 .
B6 B5 B8 B4 -100.3(3) . .
B1 B5 B8 B4 -36.7(2) . .
I5 B5 B8 B4 110.7(3) . .
B5 B5 B8 B4 -37.40(16) 7_565 7_565
B6 B5 B8 B4 0.4(3) . 7_565
B1 B5 B8 B4 64.1(3) . 7_565
B4 B5 B8 B4 100.8(3) . 7_565
I5 B5 B8 B4 -148.6(2) . 7_565
B6 B5 B8 B5 37.8(3) . 7_565
B1 B5 B8 B5 101.5(2) . 7_565
B4 B5 B8 B5 138.2(2) . 7_565
I5 B5 B8 B5 -111.15(18) . 7_565
B5 B5 B8 I8 108.8(2) 7_565 .
B6 B5 B8 I8 146.7(2) . .
B1 B5 B8 I8 -149.7(2) . .
B4 B5 B8 I8 -113.0(2) . .
I5 B5 B8 I8 -2.3(3) . .
O1 S1 O2 Na1 4.8(4) . .
O3 S2 O4 Na1 15.7(5) . 6_657
O5 S3 O6 Na1 38.1(8) . 5_656
Na1 O7 S4 O7 15.1(9) . 7_565
Na1 O8 S5 O8 -16.2(9) 6_657 7_565
S1 O2 Na1 O4 2.8(4) . 6_557
S1 O2 Na1 O6 68.5(3) . 5_656
S1 O2 Na1 O5 121.8(3) . 1_556
S1 O2 Na1 O8 -99.5(4) . 6_557
S1 O2 Na1 O7 -80.1(3) . .
S1 O2 Na1 I2 -162.4(3) . 6_657
S4 O7 Na1 O4 115.7(7) . 6_557
S4 O7 Na1 O6 -172.2(6) . 5_656
S4 O7 Na1 O2 -127.3(7) . .
S4 O7 Na1 O5 24.1(8) . 1_556
S4 O7 Na1 O8 40.8(7) . 6_557
S4 O7 Na1 I2 -28.4(7) . 6_657
